Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13960.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13961. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 26-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------- L_glutathione_oxidized_3427 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.8379 0.3281 6.7112 C 3.2224 0.5621 6.2678 C 3.4499 1.9974 6.2462 O 3.4511 2.6369 7.2888 O 3.648 2.6285 5.2128 C 3.4695 -0.2049 4.9368 C 4.9406 -0.202 4.4273 C 5.0742 -0.8762 3.1502 O 5.4944 -2.0259 3.1285 N 4.6882 -0.259 2.0704 C 4.2938 -0.8012 0.8388 C 4.8873 0.0037 -0.2287 O 6.1077 0.0839 -0.2904 C 2.7367 -0.8935 0.8881 S 2.0214 -1.7532 -0.5372 N 4.1477 0.621 -1.0996 C 4.4141 1.7455 -1.8751 C 3.4067 2.7369 -1.5662 O 2.6262 3.1411 -2.4152 O 3.3006 3.1865 -0.4284 N -3.6379 1.9091 -0.5332 C -4.2947 3.0071 -1.0889 C -5.1844 2.5585 -2.1396 O -4.9922 2.8599 -3.3088 O -6.161 1.8588 -1.8896 C -2.3596 1.65 -0.4823 O -1.5411 2.5572 -0.5359 C -1.9353 0.2534 -0.3837 N -2.5201 -0.4059 -1.4754 C -0.4025 -0.0112 -0.3955 S 0.0103 -1.7347 -0.0204 C -4.8267 -2.7155 -4.8381 C -4.4654 -3.8976 -5.6045 O -5.0049 -4.1275 -6.6776 O -3.6167 -4.7025 -5.2317 N -6.2657 -2.754 -4.5286 C -4.0134 -2.4992 -3.529 C -4.3585 -1.2118 -2.7408 C -3.6171 -1.1015 -1.4994 O -4.066 -1.6405 -0.4968 H 1.7383 0.7325 7.6451 H 1.7124 -0.6814 6.8151 H 3.8759 0.1206 7.0259 H 3.8024 3.4949 5.2266 H 3.1732 -1.249 5.084 H 2.8033 0.2035 4.1702 H 5.5683 -0.6812 5.1851 H 5.3217 0.8175 4.3295 H 4.6187 0.6725 2.142 H 4.6702 -1.8219 0.7108 H 2.4159 -1.4312 1.7842 H 2.3206 0.1152 0.9457 H 3.2777 0.2967 -1.1943 H 4.3644 1.442 -2.924 H 5.4043 2.1747 -1.7018 H 2.6707 3.7668 -0.2248 H -4.2002 1.235 -0.2076 H -4.8782 3.4963 -0.3069 H -3.5993 3.7554 -1.4817 H -6.7044 1.5941 -2.5309 H -2.3106 -0.1131 0.5787 H -2.1051 -0.2681 -2.3031 H 0.0676 0.601 0.3756 H 0.0255 0.2754 -1.3604 H -4.661 -1.8466 -5.4816 H -3.4095 -5.4079 -5.7156 H -6.7783 -2.876 -5.4045 H -6.4403 -3.5799 -3.9523 H -2.9494 -2.4583 -3.7851 H -4.1608 -3.3653 -2.8763 H -4.1715 -0.3423 -3.3793 H -5.4283 -1.1801 -2.5145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4725 estimate D2E/DX2 ! ! R2 R(1,41) 1.0226 estimate D2E/DX2 ! ! R3 R(1,42) 1.0226 estimate D2E/DX2 ! ! R4 R(2,3) 1.4534 estimate D2E/DX2 ! ! R5 R(2,6) 1.5559 estimate D2E/DX2 ! ! R6 R(2,43) 1.0939 estimate D2E/DX2 ! ! R7 R(3,4) 1.2231 estimate D2E/DX2 ! ! R8 R(3,5) 1.227 estimate D2E/DX2 ! ! R9 R(5,44) 0.8802 estimate D2E/DX2 ! ! R10 R(6,7) 1.5568 estimate D2E/DX2 ! ! R11 R(6,45) 1.0953 estimate D2E/DX2 ! ! R12 R(6,46) 1.0947 estimate D2E/DX2 ! ! R13 R(7,8) 1.4503 estimate D2E/DX2 ! ! R14 R(7,47) 1.0945 estimate D2E/DX2 ! ! R15 R(7,48) 1.0928 estimate D2E/DX2 ! ! R16 R(8,9) 1.2243 estimate D2E/DX2 ! ! R17 R(8,10) 1.3023 estimate D2E/DX2 ! ! R18 R(10,11) 1.4023 estimate D2E/DX2 ! ! R19 R(10,49) 0.9368 estimate D2E/DX2 ! ! R20 R(11,12) 1.4628 estimate D2E/DX2 ! ! R21 R(11,14) 1.5606 estimate D2E/DX2 ! ! R22 R(11,50) 1.0954 estimate D2E/DX2 ! ! R23 R(12,13) 1.2246 estimate D2E/DX2 ! ! R24 R(12,16) 1.2987 estimate D2E/DX2 ! ! R25 R(14,15) 1.8117 estimate D2E/DX2 ! ! R26 R(14,51) 1.0932 estimate D2E/DX2 ! ! R27 R(14,52) 1.0927 estimate D2E/DX2 ! ! R28 R(15,31) 2.0765 estimate D2E/DX2 ! ! R29 R(16,17) 1.3917 estimate D2E/DX2 ! ! R30 R(16,53) 0.9333 estimate D2E/DX2 ! ! R31 R(17,18) 1.4468 estimate D2E/DX2 ! ! R32 R(17,54) 1.0931 estimate D2E/DX2 ! ! R33 R(17,55) 1.093 estimate D2E/DX2 ! ! R34 R(18,19) 1.222 estimate D2E/DX2 ! ! R35 R(18,20) 1.228 estimate D2E/DX2 ! ! R36 R(20,56) 0.8803 estimate D2E/DX2 ! ! R37 R(21,22) 1.3949 estimate D2E/DX2 ! ! R38 R(21,26) 1.3053 estimate D2E/DX2 ! ! R39 R(21,57) 0.9363 estimate D2E/DX2 ! ! R40 R(22,23) 1.448 estimate D2E/DX2 ! ! R41 R(22,58) 1.0915 estimate D2E/DX2 ! ! R42 R(22,59) 1.0945 estimate D2E/DX2 ! ! R43 R(23,24) 1.2226 estimate D2E/DX2 ! ! R44 R(23,25) 1.2271 estimate D2E/DX2 ! ! R45 R(25,60) 0.8813 estimate D2E/DX2 ! ! R46 R(26,27) 1.223 estimate D2E/DX2 ! ! R47 R(26,28) 1.463 estimate D2E/DX2 ! ! R48 R(28,29) 1.403 estimate D2E/DX2 ! ! R49 R(28,30) 1.5555 estimate D2E/DX2 ! ! R50 R(28,61) 1.0961 estimate D2E/DX2 ! ! R51 R(29,39) 1.2992 estimate D2E/DX2 ! ! R52 R(29,62) 0.9361 estimate D2E/DX2 ! ! R53 R(30,31) 1.8115 estimate D2E/DX2 ! ! R54 R(30,63) 1.091 estimate D2E/DX2 ! ! R55 R(30,64) 1.0938 estimate D2E/DX2 ! ! R56 R(32,33) 1.4544 estimate D2E/DX2 ! ! R57 R(32,36) 1.4724 estimate D2E/DX2 ! ! R58 R(32,37) 1.5563 estimate D2E/DX2 ! ! R59 R(32,65) 1.0939 estimate D2E/DX2 ! ! R60 R(33,34) 1.2229 estimate D2E/DX2 ! ! R61 R(33,35) 1.2277 estimate D2E/DX2 ! ! R62 R(35,66) 0.8802 estimate D2E/DX2 ! ! R63 R(36,67) 1.0222 estimate D2E/DX2 ! ! R64 R(36,68) 1.0221 estimate D2E/DX2 ! ! R65 R(37,38) 1.5485 estimate D2E/DX2 ! ! R66 R(37,69) 1.0952 estimate D2E/DX2 ! ! R67 R(37,70) 1.0945 estimate D2E/DX2 ! ! R68 R(38,39) 1.4501 estimate D2E/DX2 ! ! R69 R(38,71) 1.0948 estimate D2E/DX2 ! ! R70 R(38,72) 1.0939 estimate D2E/DX2 ! ! R71 R(39,40) 1.2236 estimate D2E/DX2 ! ! A1 A(2,1,41) 107.683 estimate D2E/DX2 ! ! A2 A(2,1,42) 107.6306 estimate D2E/DX2 ! ! A3 A(41,1,42) 106.5991 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.9745 estimate D2E/DX2 ! ! A5 A(1,2,6) 109.1825 estimate D2E/DX2 ! ! A6 A(1,2,43) 106.7905 estimate D2E/DX2 ! ! A7 A(3,2,6) 116.6955 estimate D2E/DX2 ! ! A8 A(3,2,43) 108.3824 estimate D2E/DX2 ! ! A9 A(6,2,43) 107.3974 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.2539 estimate D2E/DX2 ! ! A11 A(2,3,5) 123.0759 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.6702 estimate D2E/DX2 ! ! A13 A(3,5,44) 121.4286 estimate D2E/DX2 ! ! A14 A(2,6,7) 115.4108 estimate D2E/DX2 ! ! A15 A(2,6,45) 108.1794 estimate D2E/DX2 ! ! A16 A(2,6,46) 108.5726 estimate D2E/DX2 ! ! A17 A(7,6,45) 107.5411 estimate D2E/DX2 ! ! A18 A(7,6,46) 110.1935 estimate D2E/DX2 ! ! A19 A(45,6,46) 106.5668 estimate D2E/DX2 ! ! A20 A(6,7,8) 111.9849 estimate D2E/DX2 ! ! A21 A(6,7,47) 108.3318 estimate D2E/DX2 ! ! A22 A(6,7,48) 111.1348 estimate D2E/DX2 ! ! A23 A(8,7,47) 110.6909 estimate D2E/DX2 ! ! A24 A(8,7,48) 108.8299 estimate D2E/DX2 ! ! A25 A(47,7,48) 105.6896 estimate D2E/DX2 ! ! A26 A(7,8,9) 118.9324 estimate D2E/DX2 ! ! A27 A(7,8,10) 118.8501 estimate D2E/DX2 ! ! A28 A(9,8,10) 122.1481 estimate D2E/DX2 ! ! A29 A(8,10,11) 128.9294 estimate D2E/DX2 ! ! A30 A(8,10,49) 115.4589 estimate D2E/DX2 ! ! A31 A(11,10,49) 115.5132 estimate D2E/DX2 ! ! A32 A(10,11,12) 108.3054 estimate D2E/DX2 ! ! A33 A(10,11,14) 106.0066 estimate D2E/DX2 ! ! A34 A(10,11,50) 111.4862 estimate D2E/DX2 ! ! A35 A(12,11,14) 117.4146 estimate D2E/DX2 ! ! A36 A(12,11,50) 106.7407 estimate D2E/DX2 ! ! A37 A(14,11,50) 106.9435 estimate D2E/DX2 ! ! A38 A(11,12,13) 118.5001 estimate D2E/DX2 ! ! A39 A(11,12,16) 121.3248 estimate D2E/DX2 ! ! A40 A(13,12,16) 120.1749 estimate D2E/DX2 ! ! A41 A(11,14,15) 113.4001 estimate D2E/DX2 ! ! A42 A(11,14,51) 110.3518 estimate D2E/DX2 ! ! A43 A(11,14,52) 109.088 estimate D2E/DX2 ! ! A44 A(15,14,51) 107.195 estimate D2E/DX2 ! ! A45 A(15,14,52) 109.2191 estimate D2E/DX2 ! ! A46 A(51,14,52) 107.404 estimate D2E/DX2 ! ! A47 A(14,15,31) 100.5072 estimate D2E/DX2 ! ! A48 A(12,16,17) 130.4463 estimate D2E/DX2 ! ! A49 A(12,16,53) 115.7065 estimate D2E/DX2 ! ! A50 A(17,16,53) 113.7444 estimate D2E/DX2 ! ! A51 A(16,17,18) 107.5429 estimate D2E/DX2 ! ! A52 A(16,17,54) 107.5575 estimate D2E/DX2 ! ! A53 A(16,17,55) 113.7241 estimate D2E/DX2 ! ! A54 A(18,17,54) 111.3148 estimate D2E/DX2 ! ! A55 A(18,17,55) 109.1395 estimate D2E/DX2 ! ! A56 A(54,17,55) 107.5995 estimate D2E/DX2 ! ! A57 A(17,18,19) 121.5367 estimate D2E/DX2 ! ! A58 A(17,18,20) 120.5889 estimate D2E/DX2 ! ! A59 A(19,18,20) 117.8677 estimate D2E/DX2 ! ! A60 A(18,20,56) 121.1617 estimate D2E/DX2 ! ! A61 A(22,21,26) 129.2644 estimate D2E/DX2 ! ! A62 A(22,21,57) 114.9918 estimate D2E/DX2 ! ! A63 A(26,21,57) 115.5741 estimate D2E/DX2 ! ! A64 A(21,22,23) 109.5427 estimate D2E/DX2 ! ! A65 A(21,22,58) 108.6082 estimate D2E/DX2 ! ! A66 A(21,22,59) 112.457 estimate D2E/DX2 ! ! A67 A(23,22,58) 109.2843 estimate D2E/DX2 ! ! A68 A(23,22,59) 109.9861 estimate D2E/DX2 ! ! A69 A(58,22,59) 106.8802 estimate D2E/DX2 ! ! A70 A(22,23,24) 121.3954 estimate D2E/DX2 ! ! A71 A(22,23,25) 121.1852 estimate D2E/DX2 ! ! A72 A(24,23,25) 117.4194 estimate D2E/DX2 ! ! A73 A(23,25,60) 120.9137 estimate D2E/DX2 ! ! A74 A(21,26,27) 120.4276 estimate D2E/DX2 ! ! A75 A(21,26,28) 118.4347 estimate D2E/DX2 ! ! A76 A(27,26,28) 121.1292 estimate D2E/DX2 ! ! A77 A(26,28,29) 105.978 estimate D2E/DX2 ! ! A78 A(26,28,30) 116.5944 estimate D2E/DX2 ! ! A79 A(26,28,61) 106.2052 estimate D2E/DX2 ! ! A80 A(29,28,30) 108.9589 estimate D2E/DX2 ! ! A81 A(29,28,61) 112.5421 estimate D2E/DX2 ! ! A82 A(30,28,61) 106.6895 estimate D2E/DX2 ! ! A83 A(28,29,39) 128.1648 estimate D2E/DX2 ! ! A84 A(28,29,62) 115.724 estimate D2E/DX2 ! ! A85 A(39,29,62) 115.9011 estimate D2E/DX2 ! ! A86 A(28,30,31) 112.6325 estimate D2E/DX2 ! ! A87 A(28,30,63) 108.8911 estimate D2E/DX2 ! ! A88 A(28,30,64) 110.3473 estimate D2E/DX2 ! ! A89 A(31,30,63) 106.8175 estimate D2E/DX2 ! ! A90 A(31,30,64) 110.0473 estimate D2E/DX2 ! ! A91 A(63,30,64) 107.9296 estimate D2E/DX2 ! ! A92 A(15,31,30) 100.2323 estimate D2E/DX2 ! ! A93 A(33,32,36) 109.4082 estimate D2E/DX2 ! ! A94 A(33,32,37) 115.2395 estimate D2E/DX2 ! ! A95 A(33,32,65) 107.3371 estimate D2E/DX2 ! ! A96 A(36,32,37) 109.728 estimate D2E/DX2 ! ! A97 A(36,32,65) 107.0059 estimate D2E/DX2 ! ! A98 A(37,32,65) 107.7752 estimate D2E/DX2 ! ! A99 A(32,33,34) 120.3721 estimate D2E/DX2 ! ! A100 A(32,33,35) 122.9978 estimate D2E/DX2 ! ! A101 A(34,33,35) 116.6284 estimate D2E/DX2 ! ! A102 A(33,35,66) 121.4163 estimate D2E/DX2 ! ! A103 A(32,36,67) 108.2462 estimate D2E/DX2 ! ! A104 A(32,36,68) 107.8539 estimate D2E/DX2 ! ! A105 A(67,36,68) 107.5201 estimate D2E/DX2 ! ! A106 A(32,37,38) 115.2938 estimate D2E/DX2 ! ! A107 A(32,37,69) 108.434 estimate D2E/DX2 ! ! A108 A(32,37,70) 108.7402 estimate D2E/DX2 ! ! A109 A(38,37,69) 107.7287 estimate D2E/DX2 ! ! A110 A(38,37,70) 108.9261 estimate D2E/DX2 ! ! A111 A(69,37,70) 107.449 estimate D2E/DX2 ! ! A112 A(37,38,39) 112.6464 estimate D2E/DX2 ! ! A113 A(37,38,71) 108.9875 estimate D2E/DX2 ! ! A114 A(37,38,72) 110.3248 estimate D2E/DX2 ! ! A115 A(39,38,71) 110.5797 estimate D2E/DX2 ! ! A116 A(39,38,72) 108.7045 estimate D2E/DX2 ! ! A117 A(71,38,72) 105.3469 estimate D2E/DX2 ! ! A118 A(29,39,38) 119.2249 estimate D2E/DX2 ! ! A119 A(29,39,40) 122.0384 estimate D2E/DX2 ! ! A120 A(38,39,40) 118.709 estimate D2E/DX2 ! ! D1 D(41,1,2,3) -59.8284 estimate D2E/DX2 ! ! D2 D(41,1,2,6) 172.3698 estimate D2E/DX2 ! ! D3 D(41,1,2,43) 56.5434 estimate D2E/DX2 ! ! D4 D(42,1,2,3) -174.407 estimate D2E/DX2 ! ! D5 D(42,1,2,6) 57.7912 estimate D2E/DX2 ! ! D6 D(42,1,2,43) -58.0352 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 66.4602 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -113.5728 estimate D2E/DX2 ! ! D9 D(6,2,3,4) -170.1872 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 9.7799 estimate D2E/DX2 ! ! D11 D(43,2,3,4) -48.8702 estimate D2E/DX2 ! ! D12 D(43,2,3,5) 131.0968 estimate D2E/DX2 ! ! D13 D(1,2,6,7) -172.77 estimate D2E/DX2 ! ! D14 D(1,2,6,45) -52.2921 estimate D2E/DX2 ! ! D15 D(1,2,6,46) 62.9814 estimate D2E/DX2 ! ! D16 D(3,2,6,7) 64.5017 estimate D2E/DX2 ! ! D17 D(3,2,6,45) -175.0205 estimate D2E/DX2 ! ! D18 D(3,2,6,46) -59.7469 estimate D2E/DX2 ! ! D19 D(43,2,6,7) -57.3326 estimate D2E/DX2 ! ! D20 D(43,2,6,45) 63.1453 estimate D2E/DX2 ! ! D21 D(43,2,6,46) 178.4188 estimate D2E/DX2 ! ! D22 D(2,3,5,44) -178.526 estimate D2E/DX2 ! ! D23 D(4,3,5,44) 1.4421 estimate D2E/DX2 ! ! D24 D(2,6,7,8) -177.0007 estimate D2E/DX2 ! ! D25 D(2,6,7,47) 60.6437 estimate D2E/DX2 ! ! D26 D(2,6,7,48) -55.0469 estimate D2E/DX2 ! ! D27 D(45,6,7,8) 62.1743 estimate D2E/DX2 ! ! D28 D(45,6,7,47) -60.1813 estimate D2E/DX2 ! ! D29 D(45,6,7,48) -175.8719 estimate D2E/DX2 ! ! D30 D(46,6,7,8) -53.6033 estimate D2E/DX2 ! ! D31 D(46,6,7,47) -175.9589 estimate D2E/DX2 ! ! D32 D(46,6,7,48) 68.3505 estimate D2E/DX2 ! ! D33 D(6,7,8,9) -100.455 estimate D2E/DX2 ! ! D34 D(6,7,8,10) 76.5816 estimate D2E/DX2 ! ! D35 D(47,7,8,9) 20.5458 estimate D2E/DX2 ! ! D36 D(47,7,8,10) -162.4176 estimate D2E/DX2 ! ! D37 D(48,7,8,9) 136.281 estimate D2E/DX2 ! ! D38 D(48,7,8,10) -46.6825 estimate D2E/DX2 ! ! D39 D(7,8,10,11) -156.3277 estimate D2E/DX2 ! ! D40 D(7,8,10,49) 19.8643 estimate D2E/DX2 ! ! D41 D(9,8,10,11) 20.6089 estimate D2E/DX2 ! ! D42 D(9,8,10,49) -163.1991 estimate D2E/DX2 ! ! D43 D(8,10,11,12) -137.9344 estimate D2E/DX2 ! ! D44 D(8,10,11,14) 95.2365 estimate D2E/DX2 ! ! D45 D(8,10,11,50) -20.7874 estimate D2E/DX2 ! ! D46 D(49,10,11,12) 45.8752 estimate D2E/DX2 ! ! D47 D(49,10,11,14) -80.9539 estimate D2E/DX2 ! ! D48 D(49,10,11,50) 163.0222 estimate D2E/DX2 ! ! D49 D(10,11,12,13) 60.4698 estimate D2E/DX2 ! ! D50 D(10,11,12,16) -119.7219 estimate D2E/DX2 ! ! D51 D(14,11,12,13) -179.611 estimate D2E/DX2 ! ! D52 D(14,11,12,16) 0.1973 estimate D2E/DX2 ! ! D53 D(50,11,12,13) -59.6879 estimate D2E/DX2 ! ! D54 D(50,11,12,16) 120.1204 estimate D2E/DX2 ! ! D55 D(10,11,14,15) -173.2101 estimate D2E/DX2 ! ! D56 D(10,11,14,51) -52.9395 estimate D2E/DX2 ! ! D57 D(10,11,14,52) 64.8319 estimate D2E/DX2 ! ! D58 D(12,11,14,15) 65.6668 estimate D2E/DX2 ! ! D59 D(12,11,14,51) -174.0625 estimate D2E/DX2 ! ! D60 D(12,11,14,52) -56.2911 estimate D2E/DX2 ! ! D61 D(50,11,14,15) -54.1494 estimate D2E/DX2 ! ! D62 D(50,11,14,51) 66.1212 estimate D2E/DX2 ! ! D63 D(50,11,14,52) -176.1074 estimate D2E/DX2 ! ! D64 D(11,12,16,17) 155.5234 estimate D2E/DX2 ! ! D65 D(11,12,16,53) -20.5129 estimate D2E/DX2 ! ! D66 D(13,12,16,17) -24.6715 estimate D2E/DX2 ! ! D67 D(13,12,16,53) 159.2922 estimate D2E/DX2 ! ! D68 D(11,14,15,31) 177.1202 estimate D2E/DX2 ! ! D69 D(51,14,15,31) 55.0745 estimate D2E/DX2 ! ! D70 D(52,14,15,31) -60.9949 estimate D2E/DX2 ! ! D71 D(14,15,31,30) 76.1883 estimate D2E/DX2 ! ! D72 D(12,16,17,18) -121.9099 estimate D2E/DX2 ! ! D73 D(12,16,17,54) 118.0987 estimate D2E/DX2 ! ! D74 D(12,16,17,55) -0.9439 estimate D2E/DX2 ! ! D75 D(53,16,17,18) 54.1885 estimate D2E/DX2 ! ! D76 D(53,16,17,54) -65.8029 estimate D2E/DX2 ! ! D77 D(53,16,17,55) 175.1545 estimate D2E/DX2 ! ! D78 D(16,17,18,19) -117.4383 estimate D2E/DX2 ! ! D79 D(16,17,18,20) 61.6001 estimate D2E/DX2 ! ! D80 D(54,17,18,19) 0.1394 estimate D2E/DX2 ! ! D81 D(54,17,18,20) 179.1778 estimate D2E/DX2 ! ! D82 D(55,17,18,19) 118.7574 estimate D2E/DX2 ! ! D83 D(55,17,18,20) -62.2042 estimate D2E/DX2 ! ! D84 D(17,18,20,56) -177.626 estimate D2E/DX2 ! ! D85 D(19,18,20,56) 1.4469 estimate D2E/DX2 ! ! D86 D(26,21,22,23) 119.2765 estimate D2E/DX2 ! ! D87 D(26,21,22,58) -121.4297 estimate D2E/DX2 ! ! D88 D(26,21,22,59) -3.3501 estimate D2E/DX2 ! ! D89 D(57,21,22,23) -55.7239 estimate D2E/DX2 ! ! D90 D(57,21,22,58) 63.5698 estimate D2E/DX2 ! ! D91 D(57,21,22,59) -178.3505 estimate D2E/DX2 ! ! D92 D(22,21,26,27) 24.6522 estimate D2E/DX2 ! ! D93 D(22,21,26,28) -154.302 estimate D2E/DX2 ! ! D94 D(57,21,26,27) -160.3715 estimate D2E/DX2 ! ! D95 D(57,21,26,28) 20.6743 estimate D2E/DX2 ! ! D96 D(21,22,23,24) -113.9647 estimate D2E/DX2 ! ! D97 D(21,22,23,25) 65.9569 estimate D2E/DX2 ! ! D98 D(58,22,23,24) 127.1587 estimate D2E/DX2 ! ! D99 D(58,22,23,25) -52.9197 estimate D2E/DX2 ! ! D100 D(59,22,23,24) 10.1196 estimate D2E/DX2 ! ! D101 D(59,22,23,25) -169.9587 estimate D2E/DX2 ! ! D102 D(22,23,25,60) 179.4178 estimate D2E/DX2 ! ! D103 D(24,23,25,60) -0.6576 estimate D2E/DX2 ! ! D104 D(21,26,28,29) 55.7055 estimate D2E/DX2 ! ! D105 D(21,26,28,30) 177.1236 estimate D2E/DX2 ! ! D106 D(21,26,28,61) -64.1942 estimate D2E/DX2 ! ! D107 D(27,26,28,29) -123.2411 estimate D2E/DX2 ! ! D108 D(27,26,28,30) -1.823 estimate D2E/DX2 ! ! D109 D(27,26,28,61) 116.8593 estimate D2E/DX2 ! ! D110 D(26,28,29,39) -97.2123 estimate D2E/DX2 ! ! D111 D(26,28,29,62) 77.2584 estimate D2E/DX2 ! ! D112 D(30,28,29,39) 136.5786 estimate D2E/DX2 ! ! D113 D(30,28,29,62) -48.9506 estimate D2E/DX2 ! ! D114 D(61,28,29,39) 18.4556 estimate D2E/DX2 ! ! D115 D(61,28,29,62) -167.0736 estimate D2E/DX2 ! ! D116 D(26,28,30,31) 171.3904 estimate D2E/DX2 ! ! D117 D(26,28,30,63) 53.0974 estimate D2E/DX2 ! ! D118 D(26,28,30,64) -65.1926 estimate D2E/DX2 ! ! D119 D(29,28,30,31) -68.7762 estimate D2E/DX2 ! ! D120 D(29,28,30,63) 172.9307 estimate D2E/DX2 ! ! D121 D(29,28,30,64) 54.6407 estimate D2E/DX2 ! ! D122 D(61,28,30,31) 52.9709 estimate D2E/DX2 ! ! D123 D(61,28,30,63) -65.3221 estimate D2E/DX2 ! ! D124 D(61,28,30,64) 176.3879 estimate D2E/DX2 ! ! D125 D(28,29,39,38) 153.3473 estimate D2E/DX2 ! ! D126 D(28,29,39,40) -24.7117 estimate D2E/DX2 ! ! D127 D(62,29,39,38) -21.1152 estimate D2E/DX2 ! ! D128 D(62,29,39,40) 160.8258 estimate D2E/DX2 ! ! D129 D(28,30,31,15) 168.286 estimate D2E/DX2 ! ! D130 D(63,30,31,15) -72.2108 estimate D2E/DX2 ! ! D131 D(64,30,31,15) 44.7023 estimate D2E/DX2 ! ! D132 D(36,32,33,34) 58.9564 estimate D2E/DX2 ! ! D133 D(36,32,33,35) -121.5317 estimate D2E/DX2 ! ! D134 D(37,32,33,34) -176.8667 estimate D2E/DX2 ! ! D135 D(37,32,33,35) 2.6452 estimate D2E/DX2 ! ! D136 D(65,32,33,34) -56.8184 estimate D2E/DX2 ! ! D137 D(65,32,33,35) 122.6935 estimate D2E/DX2 ! ! D138 D(33,32,36,67) -53.8806 estimate D2E/DX2 ! ! D139 D(33,32,36,68) 62.1726 estimate D2E/DX2 ! ! D140 D(37,32,36,67) 178.7735 estimate D2E/DX2 ! ! D141 D(37,32,36,68) -65.1733 estimate D2E/DX2 ! ! D142 D(65,32,36,67) 62.1051 estimate D2E/DX2 ! ! D143 D(65,32,36,68) 178.1584 estimate D2E/DX2 ! ! D144 D(33,32,37,38) 177.6974 estimate D2E/DX2 ! ! D145 D(33,32,37,69) 56.865 estimate D2E/DX2 ! ! D146 D(33,32,37,70) -59.6769 estimate D2E/DX2 ! ! D147 D(36,32,37,38) -58.2937 estimate D2E/DX2 ! ! D148 D(36,32,37,69) -179.1261 estimate D2E/DX2 ! ! D149 D(36,32,37,70) 64.332 estimate D2E/DX2 ! ! D150 D(65,32,37,38) 57.8899 estimate D2E/DX2 ! ! D151 D(65,32,37,69) -62.9425 estimate D2E/DX2 ! ! D152 D(65,32,37,70) -179.4844 estimate D2E/DX2 ! ! D153 D(32,33,35,66) -179.4885 estimate D2E/DX2 ! ! D154 D(34,33,35,66) 0.0404 estimate D2E/DX2 ! ! D155 D(32,37,38,39) 177.0746 estimate D2E/DX2 ! ! D156 D(32,37,38,71) -59.8085 estimate D2E/DX2 ! ! D157 D(32,37,38,72) 55.4006 estimate D2E/DX2 ! ! D158 D(69,37,38,39) -61.7101 estimate D2E/DX2 ! ! D159 D(69,37,38,71) 61.4068 estimate D2E/DX2 ! ! D160 D(69,37,38,72) 176.616 estimate D2E/DX2 ! ! D161 D(70,37,38,39) 54.5482 estimate D2E/DX2 ! ! D162 D(70,37,38,71) 177.665 estimate D2E/DX2 ! ! D163 D(70,37,38,72) -67.1258 estimate D2E/DX2 ! ! D164 D(37,38,39,29) 95.5842 estimate D2E/DX2 ! ! D165 D(37,38,39,40) -86.2917 estimate D2E/DX2 ! ! D166 D(71,38,39,29) -26.6395 estimate D2E/DX2 ! ! D167 D(71,38,39,40) 151.4846 estimate D2E/DX2 ! ! D168 D(72,38,39,29) -141.8275 estimate D2E/DX2 ! ! D169 D(72,38,39,40) 36.2966 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 370 maximum allowed number of steps= 432. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.641674 2.892056 -3.096889 2 6 0 -6.459527 1.991157 -2.267614 3 6 0 -6.870286 2.723157 -1.081122 4 8 0 -7.634197 3.673532 -1.177061 5 8 0 -6.486094 2.437237 0.048520 6 6 0 -5.682197 0.663438 -2.035606 7 6 0 -6.484258 -0.464415 -1.322599 8 6 0 -5.670431 -1.640499 -1.081991 9 8 0 -5.775597 -2.598187 -1.837387 10 7 0 -4.810233 -1.620156 -0.104471 11 6 0 -3.646019 -2.384133 0.060806 12 6 0 -3.571898 -2.812287 1.457535 13 8 0 -4.476319 -3.506297 1.904735 14 6 0 -2.475454 -1.508358 -0.485367 15 16 0 -0.890470 -2.383655 -0.547827 16 7 0 -2.573032 -2.473871 2.215345 17 6 0 -2.488204 -2.359682 3.599771 18 6 0 -2.087754 -1.002613 3.901682 19 8 0 -1.034155 -0.758679 4.470704 20 8 0 -2.796226 -0.054518 3.574314 21 7 0 2.774020 3.144871 0.655105 22 6 0 3.428920 3.898035 1.629601 23 6 0 4.840789 3.576542 1.622591 24 8 0 5.371958 3.019801 2.572701 25 8 0 5.550413 3.851980 0.660097 26 6 0 1.814562 2.270688 0.793010 27 8 0 1.066323 2.319472 1.759232 28 6 0 1.674337 1.224646 -0.220094 29 7 0 2.916591 0.575190 -0.279164 30 6 0 0.561282 0.165367 0.022117 31 16 0 0.314317 -0.924759 -1.403432 32 6 0 7.176401 -1.301573 -0.821552 33 6 0 7.586817 -2.645343 -1.197195 34 8 0 8.707856 -3.049087 -0.922026 35 8 0 6.848801 -3.429620 -1.786582 36 7 0 8.085161 -0.321692 -1.439599 37 6 0 5.701946 -0.938424 -1.162276 38 6 0 5.247164 0.471912 -0.712969 39 6 0 3.888260 0.775772 -1.117894 40 8 0 3.698091 1.247193 -2.230925 41 1 0 -6.219847 3.699111 -3.341854 42 1 0 -5.434439 2.404859 -3.971719 43 1 0 -7.353164 1.749428 -2.850435 44 1 0 -6.763799 2.883605 0.754433 45 1 0 -5.365944 0.277750 -3.010714 46 1 0 -4.767794 0.887782 -1.477191 47 1 0 -7.351474 -0.714309 -1.941784 48 1 0 -6.891605 -0.116487 -0.370131 49 1 0 -4.965000 -0.972752 0.554743 50 1 0 -3.674026 -3.294799 -0.547300 51 1 0 -2.696844 -1.167929 -1.500317 52 1 0 -2.371163 -0.619793 0.141936 53 1 0 -1.794946 -2.216742 1.768684 54 1 0 -1.742221 -3.080186 3.944960 55 1 0 -3.425220 -2.580421 4.117474 56 1 0 -2.545437 0.775479 3.726579 57 1 0 3.116602 3.235646 -0.211501 58 1 0 3.299105 4.956564 1.397274 59 1 0 3.014015 3.738987 2.629793 60 1 0 6.410840 3.661526 0.662748 61 1 0 1.423075 1.736912 -1.155956 62 1 0 3.093518 -0.027281 0.415117 63 1 0 -0.385205 0.680340 0.193415 64 1 0 0.787969 -0.427654 0.912788 65 1 0 7.300155 -1.213804 0.261738 66 1 0 7.116693 -4.240897 -1.998110 67 1 0 9.043694 -0.569161 -1.185008 68 1 0 8.002627 -0.414189 -2.454168 69 1 0 5.044853 -1.670023 -0.680251 70 1 0 5.558027 -1.030179 -2.243359 71 1 0 5.351478 0.550349 0.374067 72 1 0 5.914582 1.235161 -1.123691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0959314 0.0310342 0.0290299 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5139.0718277249 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2808.78656015 A.U. after 18 cycles Convg = 0.4953D-08 -V/T = 2.0054 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91567 -88.91374 -19.22229 -19.21852 -19.21512 Alpha occ. eigenvalues -- -19.21091 -19.13037 -19.12744 -19.12733 -19.12054 Alpha occ. eigenvalues -- -19.11772 -19.11401 -19.11332 -19.10289 -14.37923 Alpha occ. eigenvalues -- -14.37406 -14.37391 -14.36825 -14.33441 -14.32979 Alpha occ. eigenvalues -- -10.32955 -10.32614 -10.32074 -10.31674 -10.30142 Alpha occ. eigenvalues -- -10.29264 -10.28827 -10.28006 -10.26427 -10.25597 Alpha occ. eigenvalues -- -10.25140 -10.24750 -10.24459 -10.24165 -10.24067 Alpha occ. eigenvalues -- -10.23919 -10.21062 -10.21008 -10.19977 -10.19955 Alpha occ. eigenvalues -- -7.97776 -7.97539 -5.94325 -5.94106 -5.93890 Alpha occ. eigenvalues -- -5.93671 -5.93186 -5.92913 -1.18769 -1.18362 Alpha occ. eigenvalues -- -1.17947 -1.17592 -1.07320 -1.06354 -1.05431 Alpha occ. eigenvalues -- -1.04324 -1.02132 -1.01908 -1.01350 -1.01174 Alpha occ. eigenvalues -- -0.97821 -0.97141 -0.96996 -0.96064 -0.90890 Alpha occ. eigenvalues -- -0.90652 -0.85918 -0.83410 -0.81737 -0.80318 Alpha occ. eigenvalues -- -0.80191 -0.79303 -0.77452 -0.75808 -0.75012 Alpha occ. eigenvalues -- -0.73279 -0.71220 -0.70829 -0.69309 -0.68681 Alpha occ. eigenvalues -- -0.66924 -0.64442 -0.64121 -0.63333 -0.63217 Alpha occ. eigenvalues -- -0.62825 -0.62427 -0.61095 -0.58535 -0.58182 Alpha occ. eigenvalues -- -0.54955 -0.53948 -0.53749 -0.53281 -0.53181 Alpha occ. eigenvalues -- -0.52417 -0.52312 -0.51833 -0.50962 -0.50250 Alpha occ. eigenvalues -- -0.49950 -0.49923 -0.49674 -0.49566 -0.48721 Alpha occ. eigenvalues -- -0.48615 -0.48313 -0.47544 -0.47426 -0.47278 Alpha occ. eigenvalues -- -0.46995 -0.46531 -0.45762 -0.45147 -0.44824 Alpha occ. eigenvalues -- -0.44643 -0.44028 -0.43493 -0.43423 -0.42850 Alpha occ. eigenvalues -- -0.42372 -0.41898 -0.41831 -0.41320 -0.41160 Alpha occ. eigenvalues -- -0.40486 -0.40297 -0.40032 -0.39142 -0.38980 Alpha occ. eigenvalues -- -0.38766 -0.38508 -0.37617 -0.37061 -0.36592 Alpha occ. eigenvalues -- -0.36499 -0.36328 -0.36219 -0.36023 -0.35270 Alpha occ. eigenvalues -- -0.34313 -0.32636 -0.32417 -0.31489 -0.31434 Alpha occ. eigenvalues -- -0.29495 -0.29025 -0.28451 -0.27237 -0.26960 Alpha occ. eigenvalues -- -0.26808 -0.26741 -0.26541 -0.26326 -0.25953 Alpha occ. eigenvalues -- -0.25607 -0.25375 -0.25231 -0.25170 -0.24821 Alpha occ. eigenvalues -- -0.24265 Alpha virt. eigenvalues -- -0.05188 -0.02098 -0.01002 0.00117 0.00370 Alpha virt. eigenvalues -- 0.00586 0.01321 0.01643 0.02251 0.03628 Alpha virt. eigenvalues -- 0.03730 0.05508 0.05981 0.06546 0.06885 Alpha virt. eigenvalues -- 0.07651 0.08009 0.08298 0.09198 0.09269 Alpha virt. eigenvalues -- 0.09397 0.10435 0.10565 0.11093 0.11901 Alpha virt. eigenvalues -- 0.11923 0.12507 0.12750 0.12973 0.13200 Alpha virt. eigenvalues -- 0.13449 0.13977 0.14354 0.14777 0.14927 Alpha virt. eigenvalues -- 0.15467 0.15589 0.15792 0.16836 0.16974 Alpha virt. eigenvalues -- 0.17477 0.17607 0.18368 0.18920 0.19815 Alpha virt. eigenvalues -- 0.20758 0.21015 0.21360 0.21761 0.22001 Alpha virt. eigenvalues -- 0.22231 0.23426 0.23561 0.24178 0.24502 Alpha virt. eigenvalues -- 0.24858 0.25382 0.25912 0.27481 0.27757 Alpha virt. eigenvalues -- 0.28560 0.29167 0.29234 0.30232 0.30857 Alpha virt. eigenvalues -- 0.31924 0.33017 0.33190 0.33652 0.34113 Alpha virt. eigenvalues -- 0.34742 0.35125 0.36162 0.36392 0.37115 Alpha virt. eigenvalues -- 0.37433 0.38199 0.38558 0.39025 0.40403 Alpha virt. eigenvalues -- 0.40771 0.42515 0.43698 0.44167 0.45028 Alpha virt. eigenvalues -- 0.46063 0.46812 0.47907 0.49476 0.50386 Alpha virt. eigenvalues -- 0.51087 0.51462 0.51712 0.52315 0.52715 Alpha virt. eigenvalues -- 0.53185 0.53338 0.53830 0.54071 0.54363 Alpha virt. eigenvalues -- 0.54969 0.55111 0.55255 0.55760 0.56308 Alpha virt. eigenvalues -- 0.56443 0.56992 0.57591 0.58420 0.58674 Alpha virt. eigenvalues -- 0.59364 0.59549 0.60331 0.60498 0.60963 Alpha virt. eigenvalues -- 0.61412 0.61788 0.62124 0.63210 0.63491 Alpha virt. eigenvalues -- 0.63667 0.64172 0.64587 0.65199 0.65481 Alpha virt. eigenvalues -- 0.65888 0.65925 0.66427 0.66905 0.67374 Alpha virt. eigenvalues -- 0.68118 0.68453 0.68908 0.69019 0.69500 Alpha virt. eigenvalues -- 0.70397 0.70615 0.70923 0.71782 0.72536 Alpha virt. eigenvalues -- 0.72979 0.73233 0.73614 0.73731 0.74932 Alpha virt. eigenvalues -- 0.75191 0.76964 0.77653 0.78016 0.78436 Alpha virt. eigenvalues -- 0.78704 0.78996 0.79562 0.79822 0.79945 Alpha virt. eigenvalues -- 0.80366 0.80704 0.81230 0.81314 0.81935 Alpha virt. eigenvalues -- 0.82054 0.82865 0.83136 0.83466 0.83542 Alpha virt. eigenvalues -- 0.84037 0.84397 0.84722 0.84970 0.85865 Alpha virt. eigenvalues -- 0.86068 0.86218 0.86761 0.86902 0.87485 Alpha virt. eigenvalues -- 0.87582 0.87907 0.88326 0.88534 0.88988 Alpha virt. eigenvalues -- 0.89283 0.89475 0.89611 0.89770 0.90201 Alpha virt. eigenvalues -- 0.90759 0.90875 0.91132 0.91685 0.92122 Alpha virt. eigenvalues -- 0.92277 0.92824 0.93393 0.93480 0.93821 Alpha virt. eigenvalues -- 0.93942 0.94466 0.94662 0.94979 0.95792 Alpha virt. eigenvalues -- 0.95968 0.96502 0.96856 0.97362 0.97593 Alpha virt. eigenvalues -- 0.98364 0.99174 0.99556 0.99915 1.00054 Alpha virt. eigenvalues -- 1.00977 1.01566 1.01626 1.02303 1.03121 Alpha virt. eigenvalues -- 1.03303 1.03665 1.04148 1.04680 1.05148 Alpha virt. eigenvalues -- 1.05356 1.05495 1.06437 1.06907 1.07404 Alpha virt. eigenvalues -- 1.08425 1.08781 1.09498 1.10287 1.10391 Alpha virt. eigenvalues -- 1.11270 1.11912 1.12543 1.12810 1.13093 Alpha virt. eigenvalues -- 1.13535 1.14211 1.14513 1.15031 1.16075 Alpha virt. eigenvalues -- 1.16945 1.19166 1.19965 1.20158 1.21635 Alpha virt. eigenvalues -- 1.22297 1.23781 1.25344 1.26016 1.27673 Alpha virt. eigenvalues -- 1.28172 1.29205 1.30806 1.31974 1.33037 Alpha virt. eigenvalues -- 1.33511 1.33981 1.35086 1.35921 1.36765 Alpha virt. eigenvalues -- 1.37773 1.38504 1.39133 1.39543 1.40000 Alpha virt. eigenvalues -- 1.41281 1.41509 1.42268 1.42943 1.43224 Alpha virt. eigenvalues -- 1.44971 1.45508 1.46486 1.47462 1.48760 Alpha virt. eigenvalues -- 1.50351 1.51113 1.53109 1.53175 1.53765 Alpha virt. eigenvalues -- 1.54143 1.54462 1.56399 1.58448 1.58458 Alpha virt. eigenvalues -- 1.60114 1.60558 1.62792 1.63843 1.63889 Alpha virt. eigenvalues -- 1.64243 1.64874 1.65104 1.65825 1.66648 Alpha virt. eigenvalues -- 1.67676 1.69110 1.70480 1.70986 1.70990 Alpha virt. eigenvalues -- 1.72354 1.73549 1.73722 1.73790 1.75141 Alpha virt. eigenvalues -- 1.75578 1.75697 1.76863 1.77786 1.77978 Alpha virt. eigenvalues -- 1.78266 1.78877 1.79217 1.79766 1.80562 Alpha virt. eigenvalues -- 1.80661 1.81374 1.82176 1.82832 1.83039 Alpha virt. eigenvalues -- 1.83112 1.84133 1.84246 1.84541 1.85084 Alpha virt. eigenvalues -- 1.85282 1.85913 1.86553 1.87126 1.87602 Alpha virt. eigenvalues -- 1.87891 1.88209 1.88893 1.89199 1.89521 Alpha virt. eigenvalues -- 1.89851 1.90557 1.91141 1.92720 1.93181 Alpha virt. eigenvalues -- 1.93252 1.93690 1.94312 1.95899 1.96128 Alpha virt. eigenvalues -- 1.96625 1.97201 1.98093 1.98380 1.99796 Alpha virt. eigenvalues -- 2.00200 2.00720 2.01408 2.01710 2.02230 Alpha virt. eigenvalues -- 2.03252 2.03859 2.04165 2.04224 2.05606 Alpha virt. eigenvalues -- 2.05778 2.06658 2.07796 2.08326 2.08562 Alpha virt. eigenvalues -- 2.09663 2.09906 2.10542 2.11498 2.12175 Alpha virt. eigenvalues -- 2.12904 2.13359 2.14293 2.14528 2.15663 Alpha virt. eigenvalues -- 2.15760 2.16605 2.17960 2.18508 2.18692 Alpha virt. eigenvalues -- 2.20270 2.21297 2.21868 2.22857 2.23140 Alpha virt. eigenvalues -- 2.23537 2.25377 2.27269 2.27499 2.28235 Alpha virt. eigenvalues -- 2.30238 2.32161 2.32264 2.33166 2.33247 Alpha virt. eigenvalues -- 2.34273 2.34825 2.35406 2.36074 2.36814 Alpha virt. eigenvalues -- 2.38868 2.39088 2.40967 2.41348 2.42650 Alpha virt. eigenvalues -- 2.43641 2.44138 2.48220 2.49530 2.50935 Alpha virt. eigenvalues -- 2.52144 2.52480 2.53463 2.53742 2.53874 Alpha virt. eigenvalues -- 2.56189 2.57725 2.57832 2.58294 2.58677 Alpha virt. eigenvalues -- 2.61655 2.63408 2.63571 2.64473 2.64692 Alpha virt. eigenvalues -- 2.65238 2.65994 2.66533 2.67827 2.68325 Alpha virt. eigenvalues -- 2.68611 2.72183 2.73252 2.73458 2.74351 Alpha virt. eigenvalues -- 2.76373 2.76979 2.79056 2.79931 2.81431 Alpha virt. eigenvalues -- 2.82301 2.84272 2.84714 2.85189 2.85282 Alpha virt. eigenvalues -- 2.87021 2.87155 2.90937 2.92434 2.93336 Alpha virt. eigenvalues -- 2.94071 2.95331 2.95824 2.95928 2.96841 Alpha virt. eigenvalues -- 2.97713 3.00234 3.01340 3.01438 3.05500 Alpha virt. eigenvalues -- 3.06616 3.07000 3.07748 3.15492 3.15709 Alpha virt. eigenvalues -- 3.19415 3.19590 3.23502 3.24912 3.25031 Alpha virt. eigenvalues -- 3.26404 3.77311 3.78898 3.82133 3.88890 Alpha virt. eigenvalues -- 3.89566 3.93036 3.93433 3.94034 4.00637 Alpha virt. eigenvalues -- 4.05321 4.09830 4.10312 4.11453 4.11873 Alpha virt. eigenvalues -- 4.14366 4.15201 4.17819 4.18519 4.19522 Alpha virt. eigenvalues -- 4.21333 4.22193 4.24852 4.25205 4.26187 Alpha virt. eigenvalues -- 4.28420 4.28905 4.30315 4.31069 4.36380 Alpha virt. eigenvalues -- 4.38162 4.42791 4.47350 4.50758 4.51554 Alpha virt. eigenvalues -- 4.54195 4.55386 4.61948 4.65274 4.70374 Alpha virt. eigenvalues -- 4.72380 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.725193 2 C -0.057027 3 C 0.571513 4 O -0.509860 5 O -0.483724 6 C -0.277015 7 C -0.365209 8 C 0.581834 9 O -0.511904 10 N -0.536971 11 C -0.029536 12 C 0.540824 13 O -0.507547 14 C -0.476118 15 S 0.019742 16 N -0.566102 17 C -0.186233 18 C 0.496752 19 O -0.480723 20 O -0.473954 21 N -0.553960 22 C -0.199125 23 C 0.524027 24 O -0.488569 25 O -0.473266 26 C 0.586936 27 O -0.516936 28 C -0.097908 29 N -0.536961 30 C -0.442540 31 S 0.073197 32 C -0.068646 33 C 0.534731 34 O -0.512254 35 O -0.476421 36 N -0.705648 37 C -0.275876 38 C -0.356102 39 C 0.572538 40 O -0.529978 41 H 0.318643 42 H 0.303148 43 H 0.160878 44 H 0.416302 45 H 0.154923 46 H 0.150519 47 H 0.178692 48 H 0.146395 49 H 0.326495 50 H 0.225048 51 H 0.216032 52 H 0.170539 53 H 0.346591 54 H 0.199226 55 H 0.210305 56 H 0.424509 57 H 0.346800 58 H 0.174162 59 H 0.231031 60 H 0.425713 61 H 0.207294 62 H 0.332021 63 H 0.193984 64 H 0.193790 65 H 0.179619 66 H 0.416353 67 H 0.323597 68 H 0.300888 69 H 0.144332 70 H 0.166316 71 H 0.142861 72 H 0.192205 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.103402 2 C 0.103850 3 C 0.571513 4 O -0.509860 5 O -0.067421 6 C 0.028428 7 C -0.040122 8 C 0.581834 9 O -0.511904 10 N -0.210476 11 C 0.195512 12 C 0.540824 13 O -0.507547 14 C -0.089548 15 S 0.019742 16 N -0.219512 17 C 0.223298 18 C 0.496752 19 O -0.480723 20 O -0.049445 21 N -0.207160 22 C 0.206068 23 C 0.524027 24 O -0.488569 25 O -0.047553 26 C 0.586936 27 O -0.516936 28 C 0.109387 29 N -0.204939 30 C -0.054766 31 S 0.073197 32 C 0.110974 33 C 0.534731 34 O -0.512254 35 O -0.060068 36 N -0.081163 37 C 0.034771 38 C -0.021036 39 C 0.572538 40 O -0.529978 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 37390.5924 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5204 Y= 3.9167 Z= -0.3937 Tot= 4.6742 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140274039 RMS 0.026148805 Step number 1 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00285 0.00733 Eigenvalues --- 0.00734 0.01256 0.01259 0.01369 0.01383 Eigenvalues --- 0.01423 0.01425 0.01453 0.01470 0.01652 Eigenvalues --- 0.01662 0.01759 0.01801 0.01926 0.01982 Eigenvalues --- 0.01986 0.02000 0.02048 0.02061 0.02079 Eigenvalues --- 0.02094 0.02196 0.02214 0.02246 0.02309 Eigenvalues --- 0.02945 0.02985 0.03026 0.03032 0.03174 Eigenvalues --- 0.03225 0.03967 0.03972 0.03979 0.03981 Eigenvalues --- 0.04196 0.04243 0.04267 0.04268 0.04460 Eigenvalues --- 0.04531 0.04536 0.04612 0.04663 0.04695 Eigenvalues --- 0.04714 0.04796 0.05132 0.05165 0.05188 Eigenvalues --- 0.05367 0.05459 0.05475 0.05631 0.05687 Eigenvalues --- 0.05868 0.06129 0.06952 0.07070 0.07101 Eigenvalues --- 0.07158 0.07201 0.07236 0.08665 0.08719 Eigenvalues --- 0.09560 0.09630 0.09667 0.09928 0.11360 Eigenvalues --- 0.11469 0.12457 0.12500 0.12900 0.12975 Eigenvalues --- 0.12986 0.13192 0.13851 0.13909 0.15965 Eigenvalues --- 0.15972 0.15984 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17253 0.17582 0.17708 0.17861 Eigenvalues --- 0.18512 0.18827 0.18870 0.18881 0.21886 Eigenvalues --- 0.21890 0.21892 0.21924 0.21971 0.22005 Eigenvalues --- 0.22006 0.22006 0.22010 0.22012 0.22044 Eigenvalues --- 0.22056 0.24974 0.24990 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25217 Eigenvalues --- 0.25231 0.26768 0.27078 0.27119 0.27125 Eigenvalues --- 0.27153 0.27188 0.27782 0.34120 0.34197 Eigenvalues --- 0.34211 0.34224 0.34259 0.34279 0.34299 Eigenvalues --- 0.34301 0.34303 0.34361 0.34362 0.34370 Eigenvalues --- 0.34379 0.34448 0.34462 0.34463 0.34493 Eigenvalues --- 0.34506 0.34643 0.34692 0.35445 0.35453 Eigenvalues --- 0.36597 0.36621 0.37675 0.37806 0.38205 Eigenvalues --- 0.38226 0.38505 0.38671 0.43932 0.43932 Eigenvalues --- 0.43993 0.44002 0.45123 0.45246 0.46473 Eigenvalues --- 0.47022 0.60771 0.60907 0.60946 0.61638 Eigenvalues --- 0.65746 0.66567 0.67424 0.67565 0.76546 Eigenvalues --- 0.76854 0.76910 0.76910 0.91924 0.92071 Eigenvalues --- 0.92296 0.92362 0.93379 0.93514 0.93798 Eigenvalues --- 0.94022 0.94049 0.94115 0.94230 0.94489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.764D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.024D+00. Angle between NR and scaled steps= 51.97 degrees. Angle between quadratic step and forces= 9.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05622879 RMS(Int)= 0.00029388 Iteration 2 RMS(Cart)= 0.00059216 RMS(Int)= 0.00001307 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00001307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78259 0.00699 0.00000 0.00507 0.00507 2.78766 R2 1.93236 -0.00257 0.00000 -0.00176 -0.00176 1.93060 R3 1.93236 -0.00303 0.00000 -0.00207 -0.00207 1.93029 R4 2.74649 0.03903 0.00000 0.02783 0.02783 2.77432 R5 2.94028 -0.01013 0.00000 -0.00782 -0.00782 2.93246 R6 2.06724 0.00541 0.00000 0.00396 0.00396 2.07120 R7 2.31133 0.02141 0.00000 0.01090 0.01090 2.32222 R8 2.31863 0.14027 0.00000 0.07202 0.07202 2.39065 R9 1.66326 0.11699 0.00000 0.06524 0.06524 1.72850 R10 2.94199 -0.00671 0.00000 -0.00518 -0.00518 2.93681 R11 2.06975 0.00105 0.00000 0.00077 0.00077 2.07052 R12 2.06861 0.00123 0.00000 0.00090 0.00090 2.06951 R13 2.74068 0.04675 0.00000 0.03324 0.03324 2.77392 R14 2.06828 -0.00144 0.00000 -0.00106 -0.00106 2.06722 R15 2.06507 0.00585 0.00000 0.00428 0.00428 2.06934 R16 2.31354 0.01948 0.00000 0.00994 0.00994 2.32348 R17 2.46093 0.07697 0.00000 0.04555 0.04555 2.50648 R18 2.64991 0.03688 0.00000 0.02497 0.02497 2.67489 R19 1.77035 0.08605 0.00000 0.05273 0.05273 1.82308 R20 2.76421 0.05261 0.00000 0.03784 0.03784 2.80205 R21 2.94913 0.00081 0.00000 0.00063 0.00063 2.94976 R22 2.07000 0.00003 0.00000 0.00002 0.00002 2.07002 R23 2.31414 0.01750 0.00000 0.00894 0.00894 2.32307 R24 2.45412 0.07957 0.00000 0.04681 0.04681 2.50094 R25 3.42360 0.01677 0.00000 0.01314 0.01314 3.43673 R26 2.06580 -0.00081 0.00000 -0.00059 -0.00059 2.06521 R27 2.06485 0.00269 0.00000 0.00197 0.00197 2.06682 R28 3.92406 0.00393 0.00000 0.00303 0.00303 3.92709 R29 2.62996 0.05394 0.00000 0.03609 0.03609 2.66605 R30 1.76367 0.09259 0.00000 0.05644 0.05644 1.82011 R31 2.73400 0.04988 0.00000 0.03536 0.03536 2.76936 R32 2.06558 0.00056 0.00000 0.00041 0.00041 2.06598 R33 2.06555 0.00183 0.00000 0.00134 0.00134 2.06689 R34 2.30930 0.01924 0.00000 0.00977 0.00977 2.31907 R35 2.32059 0.13867 0.00000 0.07135 0.07135 2.39194 R36 1.66358 0.11722 0.00000 0.06539 0.06539 1.72897 R37 2.63601 0.04886 0.00000 0.03282 0.03282 2.66883 R38 2.46664 0.06982 0.00000 0.04152 0.04152 2.50815 R39 1.76930 0.08911 0.00000 0.05456 0.05456 1.82386 R40 2.73637 0.04785 0.00000 0.03395 0.03395 2.77033 R41 2.06258 0.00843 0.00000 0.00615 0.00615 2.06874 R42 2.06822 -0.00456 0.00000 -0.00333 -0.00333 2.06488 R43 2.31043 0.01950 0.00000 0.00991 0.00991 2.32034 R44 2.31892 0.14013 0.00000 0.07197 0.07197 2.39089 R45 1.66534 0.11604 0.00000 0.06484 0.06484 1.73018 R46 2.31121 0.02332 0.00000 0.01187 0.01187 2.32308 R47 2.76459 0.05055 0.00000 0.03637 0.03637 2.80096 R48 2.65133 0.04557 0.00000 0.03089 0.03089 2.68222 R49 2.93950 -0.01046 0.00000 -0.00807 -0.00807 2.93143 R50 2.07129 0.00258 0.00000 0.00189 0.00189 2.07318 R51 2.45508 0.08070 0.00000 0.04751 0.04751 2.50259 R52 1.76899 0.08706 0.00000 0.05329 0.05329 1.82228 R53 3.42325 0.01393 0.00000 0.01091 0.01091 3.43416 R54 2.06178 0.00105 0.00000 0.00076 0.00076 2.06254 R55 2.06695 0.00042 0.00000 0.00031 0.00031 2.06725 R56 2.74841 0.04410 0.00000 0.03148 0.03148 2.77989 R57 2.78245 0.00353 0.00000 0.00256 0.00256 2.78501 R58 2.94093 -0.00974 0.00000 -0.00752 -0.00752 2.93341 R59 2.06710 0.00196 0.00000 0.00143 0.00143 2.06854 R60 2.31093 0.02472 0.00000 0.01258 0.01258 2.32351 R61 2.31993 0.13922 0.00000 0.07158 0.07158 2.39151 R62 1.66326 0.11739 0.00000 0.06546 0.06546 1.72872 R63 1.93163 -0.00270 0.00000 -0.00185 -0.00185 1.92979 R64 1.93152 -0.00136 0.00000 -0.00093 -0.00093 1.93059 R65 2.92618 -0.00434 0.00000 -0.00334 -0.00334 2.92284 R66 2.06954 0.00155 0.00000 0.00113 0.00113 2.07067 R67 2.06826 0.00159 0.00000 0.00116 0.00116 2.06942 R68 2.74037 0.04823 0.00000 0.03429 0.03429 2.77466 R69 2.06895 0.00447 0.00000 0.00327 0.00327 2.07222 R70 2.06723 -0.00139 0.00000 -0.00102 -0.00102 2.06622 R71 2.31230 0.02590 0.00000 0.01320 0.01320 2.32550 A1 1.87942 0.00028 0.00000 0.00025 0.00025 1.87967 A2 1.87851 0.00204 0.00000 0.00174 0.00174 1.88025 A3 1.86051 -0.00035 0.00000 -0.00025 -0.00025 1.86025 A4 1.88451 -0.00354 0.00000 -0.00309 -0.00308 1.88143 A5 1.90559 -0.00141 0.00000 -0.00116 -0.00116 1.90443 A6 1.86385 0.00744 0.00000 0.00676 0.00676 1.87061 A7 2.03672 0.00197 0.00000 0.00142 0.00142 2.03814 A8 1.89163 -0.00405 0.00000 -0.00365 -0.00365 1.88798 A9 1.87444 0.00029 0.00000 0.00038 0.00038 1.87482 A10 2.09883 -0.00726 0.00000 -0.00570 -0.00570 2.09312 A11 2.14808 -0.03723 0.00000 -0.02922 -0.02922 2.11886 A12 2.03628 0.04450 0.00000 0.03492 0.03492 2.07120 A13 2.11933 -0.03499 0.00000 -0.02955 -0.02955 2.08978 A14 2.01430 -0.00478 0.00000 -0.00387 -0.00387 2.01043 A15 1.88809 0.00079 0.00000 0.00056 0.00056 1.88865 A16 1.89495 0.00105 0.00000 0.00080 0.00080 1.89575 A17 1.87695 0.00145 0.00000 0.00116 0.00116 1.87810 A18 1.92324 0.00219 0.00000 0.00183 0.00183 1.92507 A19 1.85994 -0.00045 0.00000 -0.00027 -0.00027 1.85967 A20 1.95451 -0.00030 0.00000 -0.00029 -0.00029 1.95422 A21 1.89075 0.00446 0.00000 0.00381 0.00381 1.89455 A22 1.93967 -0.00563 0.00000 -0.00484 -0.00484 1.93483 A23 1.93192 -0.00587 0.00000 -0.00517 -0.00517 1.92675 A24 1.89944 0.00588 0.00000 0.00515 0.00515 1.90459 A25 1.84463 0.00138 0.00000 0.00128 0.00129 1.84592 A26 2.07576 0.01366 0.00000 0.01072 0.01072 2.08648 A27 2.07433 -0.01572 0.00000 -0.01234 -0.01234 2.06199 A28 2.13189 0.00203 0.00000 0.00159 0.00159 2.13348 A29 2.25024 -0.01890 0.00000 -0.01518 -0.01518 2.23506 A30 2.01514 0.01238 0.00000 0.01007 0.01007 2.02521 A31 2.01609 0.00657 0.00000 0.00517 0.00517 2.02125 A32 1.89029 -0.00043 0.00000 -0.00024 -0.00024 1.89004 A33 1.85016 0.00678 0.00000 0.00571 0.00571 1.85587 A34 1.94580 -0.00737 0.00000 -0.00663 -0.00663 1.93917 A35 2.04927 -0.00277 0.00000 -0.00209 -0.00210 2.04718 A36 1.86298 0.00178 0.00000 0.00140 0.00140 1.86437 A37 1.86652 0.00129 0.00000 0.00121 0.00122 1.86773 A38 2.06822 -0.00180 0.00000 -0.00141 -0.00141 2.06680 A39 2.11752 -0.01171 0.00000 -0.00919 -0.00919 2.10832 A40 2.09745 0.01352 0.00000 0.01061 0.01061 2.10806 A41 1.97920 0.00209 0.00000 0.00167 0.00167 1.98087 A42 1.92600 -0.00582 0.00000 -0.00504 -0.00504 1.92096 A43 1.90394 -0.00005 0.00000 -0.00002 -0.00002 1.90392 A44 1.87091 0.00244 0.00000 0.00215 0.00215 1.87306 A45 1.90623 -0.00041 0.00000 -0.00024 -0.00024 1.90599 A46 1.87455 0.00181 0.00000 0.00154 0.00154 1.87609 A47 1.75418 0.00963 0.00000 0.00756 0.00756 1.76174 A48 2.27672 -0.02176 0.00000 -0.01748 -0.01748 2.25924 A49 2.01946 0.01357 0.00000 0.01102 0.01102 2.03048 A50 1.98521 0.00826 0.00000 0.00654 0.00654 1.99175 A51 1.87698 0.01890 0.00000 0.01530 0.01531 1.89229 A52 1.87723 0.00809 0.00000 0.00751 0.00755 1.88478 A53 1.98486 -0.01730 0.00000 -0.01468 -0.01468 1.97018 A54 1.94281 -0.01517 0.00000 -0.01275 -0.01280 1.93001 A55 1.90484 0.00268 0.00000 0.00261 0.00265 1.90750 A56 1.87797 0.00196 0.00000 0.00132 0.00132 1.87929 A57 2.12122 -0.00201 0.00000 -0.00158 -0.00158 2.11964 A58 2.10467 -0.03632 0.00000 -0.02851 -0.02851 2.07616 A59 2.05718 0.03832 0.00000 0.03008 0.03008 2.08726 A60 2.11467 -0.03322 0.00000 -0.02805 -0.02805 2.08662 A61 2.25609 -0.01905 0.00000 -0.01531 -0.01531 2.24078 A62 2.00698 0.00711 0.00000 0.00561 0.00561 2.01260 A63 2.01715 0.01189 0.00000 0.00965 0.00965 2.02680 A64 1.91188 0.00775 0.00000 0.00623 0.00623 1.91811 A65 1.89557 0.00229 0.00000 0.00228 0.00227 1.89784 A66 1.96275 -0.00686 0.00000 -0.00591 -0.00591 1.95684 A67 1.90737 -0.00189 0.00000 -0.00136 -0.00137 1.90600 A68 1.91962 -0.00305 0.00000 -0.00261 -0.00261 1.91701 A69 1.86541 0.00168 0.00000 0.00134 0.00134 1.86675 A70 2.11875 -0.00019 0.00000 -0.00015 -0.00015 2.11860 A71 2.11508 -0.04200 0.00000 -0.03296 -0.03296 2.08212 A72 2.04935 0.04219 0.00000 0.03311 0.03311 2.08246 A73 2.11034 -0.03041 0.00000 -0.02568 -0.02568 2.08466 A74 2.10186 0.01690 0.00000 0.01327 0.01327 2.11512 A75 2.06708 -0.01854 0.00000 -0.01455 -0.01455 2.05252 A76 2.11410 0.00164 0.00000 0.00128 0.00128 2.11539 A77 1.84967 0.01729 0.00000 0.01461 0.01466 1.86433 A78 2.03496 -0.02507 0.00000 -0.02073 -0.02075 2.01421 A79 1.85363 0.00545 0.00000 0.00460 0.00462 1.85825 A80 1.90169 0.00781 0.00000 0.00657 0.00665 1.90834 A81 1.96423 -0.01337 0.00000 -0.01147 -0.01150 1.95273 A82 1.86208 0.00638 0.00000 0.00514 0.00514 1.86722 A83 2.23690 -0.01389 0.00000 -0.01117 -0.01117 2.22573 A84 2.01976 0.00321 0.00000 0.00243 0.00243 2.02219 A85 2.02286 0.01068 0.00000 0.00874 0.00874 2.03159 A86 1.96581 -0.00915 0.00000 -0.00735 -0.00735 1.95846 A87 1.90051 -0.00091 0.00000 -0.00089 -0.00089 1.89962 A88 1.92592 0.00188 0.00000 0.00137 0.00137 1.92729 A89 1.86432 0.00722 0.00000 0.00617 0.00616 1.87048 A90 1.92069 0.00249 0.00000 0.00192 0.00192 1.92260 A91 1.88373 -0.00114 0.00000 -0.00088 -0.00089 1.88284 A92 1.74938 0.00629 0.00000 0.00494 0.00494 1.75432 A93 1.90953 0.00541 0.00000 0.00454 0.00454 1.91407 A94 2.01131 -0.00310 0.00000 -0.00255 -0.00255 2.00876 A95 1.87339 -0.00200 0.00000 -0.00180 -0.00180 1.87159 A96 1.91512 -0.00146 0.00000 -0.00113 -0.00113 1.91399 A97 1.86761 -0.00163 0.00000 -0.00140 -0.00140 1.86621 A98 1.88103 0.00275 0.00000 0.00230 0.00229 1.88333 A99 2.10089 -0.00706 0.00000 -0.00554 -0.00554 2.09535 A100 2.14672 -0.03771 0.00000 -0.02959 -0.02959 2.11712 A101 2.03555 0.04478 0.00000 0.03515 0.03515 2.07070 A102 2.11911 -0.03333 0.00000 -0.02815 -0.02815 2.09097 A103 1.88925 -0.00109 0.00000 -0.00095 -0.00095 1.88831 A104 1.88241 0.00520 0.00000 0.00436 0.00436 1.88677 A105 1.87658 -0.00273 0.00000 -0.00236 -0.00236 1.87422 A106 2.01226 -0.01195 0.00000 -0.00960 -0.00959 2.00266 A107 1.89253 0.00197 0.00000 0.00149 0.00150 1.89403 A108 1.89787 0.00477 0.00000 0.00385 0.00384 1.90172 A109 1.88022 0.00641 0.00000 0.00537 0.00537 1.88559 A110 1.90112 0.00219 0.00000 0.00162 0.00163 1.90275 A111 1.87534 -0.00300 0.00000 -0.00242 -0.00243 1.87291 A112 1.96605 0.00049 0.00000 0.00034 0.00034 1.96639 A113 1.90219 -0.00086 0.00000 -0.00068 -0.00068 1.90151 A114 1.92553 -0.00242 0.00000 -0.00219 -0.00219 1.92334 A115 1.92998 0.00208 0.00000 0.00192 0.00192 1.93190 A116 1.89725 -0.00126 0.00000 -0.00116 -0.00116 1.89609 A117 1.83865 0.00205 0.00000 0.00185 0.00185 1.84050 A118 2.08087 -0.01010 0.00000 -0.00793 -0.00793 2.07294 A119 2.12997 -0.00119 0.00000 -0.00093 -0.00093 2.12904 A120 2.07186 0.01128 0.00000 0.00885 0.00885 2.08072 D1 -1.04420 0.00146 0.00000 0.00124 0.00124 -1.04296 D2 3.00842 0.00239 0.00000 0.00237 0.00237 3.01079 D3 0.98687 -0.00120 0.00000 -0.00109 -0.00109 0.98578 D4 -3.04398 0.00072 0.00000 0.00054 0.00055 -3.04343 D5 1.00865 0.00164 0.00000 0.00168 0.00168 1.01033 D6 -1.01290 -0.00194 0.00000 -0.00178 -0.00179 -1.01469 D7 1.15995 0.00162 0.00000 0.00144 0.00145 1.16139 D8 -1.98222 0.00305 0.00000 0.00282 0.00282 -1.97940 D9 -2.97033 -0.00173 0.00000 -0.00160 -0.00159 -2.97192 D10 0.17069 -0.00029 0.00000 -0.00022 -0.00023 0.17046 D11 -0.85295 -0.00318 0.00000 -0.00300 -0.00300 -0.85594 D12 2.28807 -0.00174 0.00000 -0.00162 -0.00163 2.28644 D13 -3.01541 -0.00375 0.00000 -0.00343 -0.00343 -3.01884 D14 -0.91267 -0.00444 0.00000 -0.00407 -0.00407 -0.91674 D15 1.09923 -0.00400 0.00000 -0.00368 -0.00368 1.09556 D16 1.12577 0.00070 0.00000 0.00061 0.00061 1.12638 D17 -3.05468 0.00001 0.00000 -0.00003 -0.00003 -3.05471 D18 -1.04278 0.00045 0.00000 0.00037 0.00037 -1.04241 D19 -1.00064 0.00443 0.00000 0.00413 0.00413 -0.99651 D20 1.10209 0.00374 0.00000 0.00349 0.00349 1.10558 D21 3.11400 0.00418 0.00000 0.00389 0.00388 3.11788 D22 -3.11587 -0.00153 0.00000 -0.00145 -0.00146 -3.11732 D23 0.02517 -0.00015 0.00000 -0.00013 -0.00012 0.02505 D24 -3.08925 -0.00302 0.00000 -0.00274 -0.00274 -3.09198 D25 1.05843 0.00150 0.00000 0.00134 0.00134 1.05977 D26 -0.96075 0.00032 0.00000 0.00023 0.00023 -0.96052 D27 1.08515 -0.00200 0.00000 -0.00180 -0.00180 1.08335 D28 -1.05036 0.00252 0.00000 0.00228 0.00228 -1.04809 D29 -3.06954 0.00134 0.00000 0.00117 0.00117 -3.06837 D30 -0.93555 -0.00344 0.00000 -0.00309 -0.00310 -0.93865 D31 -3.07106 0.00108 0.00000 0.00098 0.00098 -3.07009 D32 1.19294 -0.00011 0.00000 -0.00013 -0.00013 1.19281 D33 -1.75327 -0.00079 0.00000 -0.00055 -0.00055 -1.75382 D34 1.33660 -0.00129 0.00000 -0.00101 -0.00101 1.33559 D35 0.35859 0.00060 0.00000 0.00050 0.00051 0.35910 D36 -2.83472 0.00010 0.00000 0.00005 0.00005 -2.83467 D37 2.37855 0.00241 0.00000 0.00215 0.00215 2.38070 D38 -0.81476 0.00191 0.00000 0.00170 0.00170 -0.81307 D39 -2.72843 -0.00743 0.00000 -0.00705 -0.00705 -2.73549 D40 0.34670 -0.00596 0.00000 -0.00562 -0.00562 0.34108 D41 0.35969 -0.00761 0.00000 -0.00726 -0.00725 0.35244 D42 -2.84836 -0.00614 0.00000 -0.00582 -0.00582 -2.85418 D43 -2.40741 0.00114 0.00000 0.00119 0.00119 -2.40622 D44 1.66219 0.00051 0.00000 0.00030 0.00029 1.66248 D45 -0.36281 -0.00118 0.00000 -0.00105 -0.00104 -0.36385 D46 0.80067 -0.00052 0.00000 -0.00040 -0.00040 0.80028 D47 -1.41291 -0.00116 0.00000 -0.00129 -0.00130 -1.41421 D48 2.84527 -0.00285 0.00000 -0.00264 -0.00263 2.84264 D49 1.05540 -0.00750 0.00000 -0.00688 -0.00687 1.04852 D50 -2.08954 -0.00493 0.00000 -0.00442 -0.00442 -2.09396 D51 -3.13480 -0.00080 0.00000 -0.00098 -0.00098 -3.13578 D52 0.00344 0.00177 0.00000 0.00148 0.00147 0.00492 D53 -1.04175 0.00046 0.00000 0.00032 0.00033 -1.04142 D54 2.09650 0.00303 0.00000 0.00278 0.00278 2.09927 D55 -3.02309 0.00238 0.00000 0.00226 0.00226 -3.02083 D56 -0.92397 0.00276 0.00000 0.00255 0.00254 -0.92142 D57 1.13153 0.00153 0.00000 0.00145 0.00145 1.13298 D58 1.14610 -0.00055 0.00000 -0.00051 -0.00051 1.14559 D59 -3.03796 -0.00017 0.00000 -0.00023 -0.00023 -3.03819 D60 -0.98247 -0.00140 0.00000 -0.00132 -0.00132 -0.98379 D61 -0.94509 -0.00207 0.00000 -0.00191 -0.00191 -0.94699 D62 1.15403 -0.00168 0.00000 -0.00163 -0.00162 1.15241 D63 -3.07365 -0.00292 0.00000 -0.00272 -0.00272 -3.07637 D64 2.71439 0.00576 0.00000 0.00547 0.00547 2.71986 D65 -0.35802 0.00377 0.00000 0.00354 0.00354 -0.35448 D66 -0.43060 0.00835 0.00000 0.00795 0.00795 -0.42265 D67 2.78017 0.00635 0.00000 0.00602 0.00602 2.78620 D68 3.09133 -0.00177 0.00000 -0.00156 -0.00156 3.08977 D69 0.96123 0.00252 0.00000 0.00222 0.00222 0.96345 D70 -1.06456 -0.00072 0.00000 -0.00063 -0.00063 -1.06519 D71 1.32974 0.00028 0.00000 0.00027 0.00027 1.33001 D72 -2.12773 -0.00419 0.00000 -0.00362 -0.00356 -2.13129 D73 2.06121 -0.00102 0.00000 -0.00103 -0.00107 2.06014 D74 -0.01647 0.00152 0.00000 0.00113 0.00111 -0.01537 D75 0.94577 -0.00203 0.00000 -0.00156 -0.00150 0.94427 D76 -1.14848 0.00114 0.00000 0.00103 0.00099 -1.14749 D77 3.05702 0.00368 0.00000 0.00319 0.00317 3.06019 D78 -2.04968 -0.00712 0.00000 -0.00629 -0.00625 -2.05593 D79 1.07512 -0.00731 0.00000 -0.00649 -0.00644 1.06868 D80 0.00243 0.00562 0.00000 0.00491 0.00488 0.00731 D81 3.12724 0.00542 0.00000 0.00471 0.00468 3.13192 D82 2.07271 0.00050 0.00000 0.00044 0.00042 2.07313 D83 -1.08567 0.00031 0.00000 0.00024 0.00023 -1.08544 D84 -3.10016 0.00007 0.00000 0.00005 0.00006 -3.10010 D85 0.02525 -0.00046 0.00000 -0.00042 -0.00042 0.02483 D86 2.08177 -0.00239 0.00000 -0.00226 -0.00227 2.07950 D87 -2.11935 0.00122 0.00000 0.00110 0.00110 -2.11824 D88 -0.05847 0.00065 0.00000 0.00067 0.00067 -0.05780 D89 -0.97257 -0.00236 0.00000 -0.00224 -0.00225 -0.97482 D90 1.10950 0.00124 0.00000 0.00112 0.00113 1.11063 D91 -3.11280 0.00068 0.00000 0.00069 0.00069 -3.11211 D92 0.43026 -0.00516 0.00000 -0.00491 -0.00491 0.42536 D93 -2.69308 -0.00487 0.00000 -0.00464 -0.00464 -2.69772 D94 -2.79901 -0.00540 0.00000 -0.00511 -0.00511 -2.80412 D95 0.36084 -0.00511 0.00000 -0.00484 -0.00484 0.35599 D96 -1.98906 0.00432 0.00000 0.00396 0.00395 -1.98511 D97 1.15116 0.00269 0.00000 0.00239 0.00239 1.15356 D98 2.21934 -0.00195 0.00000 -0.00172 -0.00172 2.21762 D99 -0.92362 -0.00358 0.00000 -0.00328 -0.00328 -0.92690 D100 0.17662 -0.00111 0.00000 -0.00103 -0.00103 0.17559 D101 -2.96634 -0.00274 0.00000 -0.00259 -0.00259 -2.96893 D102 3.13143 0.00186 0.00000 0.00176 0.00177 3.13320 D103 -0.01148 0.00026 0.00000 0.00023 0.00022 -0.01126 D104 0.97224 -0.00276 0.00000 -0.00238 -0.00232 0.96993 D105 3.09139 0.00439 0.00000 0.00392 0.00389 3.09528 D106 -1.12040 0.00131 0.00000 0.00127 0.00124 -1.11915 D107 -2.15096 -0.00263 0.00000 -0.00224 -0.00218 -2.15315 D108 -0.03182 0.00452 0.00000 0.00406 0.00402 -0.02779 D109 2.03958 0.00144 0.00000 0.00140 0.00138 2.04096 D110 -1.69668 -0.00751 0.00000 -0.00604 -0.00599 -1.70266 D111 1.34841 -0.00691 0.00000 -0.00547 -0.00541 1.34300 D112 2.38375 0.00732 0.00000 0.00596 0.00592 2.38966 D113 -0.85435 0.00793 0.00000 0.00653 0.00649 -0.84786 D114 0.32211 0.00246 0.00000 0.00228 0.00227 0.32438 D115 -2.91598 0.00307 0.00000 0.00286 0.00284 -2.91314 D116 2.99133 -0.00372 0.00000 -0.00311 -0.00310 2.98823 D117 0.92672 -0.00650 0.00000 -0.00570 -0.00569 0.92104 D118 -1.13783 -0.00567 0.00000 -0.00489 -0.00487 -1.14270 D119 -1.20037 0.00786 0.00000 0.00695 0.00694 -1.19343 D120 3.01821 0.00508 0.00000 0.00437 0.00435 3.02256 D121 0.95366 0.00591 0.00000 0.00518 0.00517 0.95883 D122 0.92452 0.00000 0.00000 -0.00005 -0.00005 0.92447 D123 -1.14009 -0.00278 0.00000 -0.00264 -0.00264 -1.14273 D124 3.07855 -0.00194 0.00000 -0.00182 -0.00182 3.07673 D125 2.67642 0.00906 0.00000 0.00860 0.00860 2.68502 D126 -0.43130 0.00925 0.00000 0.00880 0.00880 -0.42250 D127 -0.36853 0.00881 0.00000 0.00832 0.00833 -0.36020 D128 2.80694 0.00899 0.00000 0.00852 0.00852 2.81546 D129 2.93714 0.00056 0.00000 0.00048 0.00049 2.93763 D130 -1.26032 -0.00120 0.00000 -0.00090 -0.00091 -1.26123 D131 0.78020 0.00281 0.00000 0.00253 0.00254 0.78274 D132 1.02898 -0.00152 0.00000 -0.00153 -0.00153 1.02745 D133 -2.12113 0.00054 0.00000 0.00043 0.00043 -2.12070 D134 -3.08691 -0.00140 0.00000 -0.00126 -0.00126 -3.08817 D135 0.04617 0.00066 0.00000 0.00070 0.00069 0.04686 D136 -0.99167 -0.00131 0.00000 -0.00126 -0.00125 -0.99292 D137 2.14141 0.00075 0.00000 0.00071 0.00071 2.14211 D138 -0.94039 0.00060 0.00000 0.00069 0.00069 -0.93970 D139 1.08512 -0.00044 0.00000 -0.00028 -0.00028 1.08483 D140 3.12019 0.00173 0.00000 0.00150 0.00150 3.12168 D141 -1.13749 0.00068 0.00000 0.00052 0.00052 -1.13697 D142 1.08394 0.00014 0.00000 0.00014 0.00014 1.08408 D143 3.10945 -0.00091 0.00000 -0.00083 -0.00083 3.10862 D144 3.10140 -0.00084 0.00000 -0.00070 -0.00069 3.10071 D145 0.99248 -0.00259 0.00000 -0.00232 -0.00232 0.99016 D146 -1.04156 -0.00269 0.00000 -0.00234 -0.00235 -1.04391 D147 -1.01742 0.00288 0.00000 0.00255 0.00255 -1.01487 D148 -3.12634 0.00113 0.00000 0.00092 0.00092 -3.12542 D149 1.12281 0.00103 0.00000 0.00090 0.00090 1.12370 D150 1.01037 0.00170 0.00000 0.00156 0.00156 1.01193 D151 -1.09855 -0.00006 0.00000 -0.00007 -0.00007 -1.09862 D152 -3.13259 -0.00015 0.00000 -0.00009 -0.00009 -3.13268 D153 -3.13267 -0.00127 0.00000 -0.00122 -0.00123 -3.13390 D154 0.00070 0.00050 0.00000 0.00050 0.00052 0.00122 D155 3.09054 -0.00183 0.00000 -0.00176 -0.00175 3.08878 D156 -1.04386 0.00055 0.00000 0.00045 0.00045 -1.04340 D157 0.96692 0.00118 0.00000 0.00107 0.00108 0.96800 D158 -1.07704 -0.00240 0.00000 -0.00217 -0.00218 -1.07922 D159 1.07175 -0.00002 0.00000 0.00003 0.00003 1.07178 D160 3.08253 0.00061 0.00000 0.00066 0.00065 3.08318 D161 0.95205 -0.00134 0.00000 -0.00128 -0.00128 0.95077 D162 3.10084 0.00104 0.00000 0.00093 0.00093 3.10177 D163 -1.17157 0.00168 0.00000 0.00155 0.00155 -1.17001 D164 1.66826 0.00239 0.00000 0.00226 0.00226 1.67052 D165 -1.50607 0.00198 0.00000 0.00189 0.00189 -1.50418 D166 -0.46495 0.00163 0.00000 0.00150 0.00150 -0.46345 D167 2.64390 0.00123 0.00000 0.00113 0.00112 2.64503 D168 -2.47536 -0.00126 0.00000 -0.00112 -0.00112 -2.47648 D169 0.63350 -0.00166 0.00000 -0.00149 -0.00150 0.63200 Item Value Threshold Converged? Maximum Force 0.140274 0.002500 NO RMS Force 0.026149 0.001667 NO Maximum Displacement 0.224141 0.010000 NO RMS Displacement 0.056265 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.703008 2.808960 -3.199719 2 6 0 -6.522411 1.911308 -2.363709 3 6 0 -6.965902 2.672478 -1.189284 4 8 0 -7.745885 3.612121 -1.326436 5 8 0 -6.561324 2.384355 -0.025789 6 6 0 -5.729357 0.605478 -2.091820 7 6 0 -6.526553 -0.513446 -1.365398 8 6 0 -5.692402 -1.688235 -1.084721 9 8 0 -5.768293 -2.674266 -1.815296 10 7 0 -4.833701 -1.619274 -0.076188 11 6 0 -3.654689 -2.377737 0.119445 12 6 0 -3.586837 -2.772530 1.547093 13 8 0 -4.497888 -3.456613 2.008868 14 6 0 -2.480239 -1.516036 -0.441521 15 16 0 -0.887028 -2.392579 -0.469944 16 7 0 -2.569248 -2.398294 2.306007 17 6 0 -2.503306 -2.249755 3.707429 18 6 0 -2.110429 -0.870485 4.008918 19 8 0 -1.066849 -0.617341 4.602955 20 8 0 -2.859298 0.076842 3.629561 21 7 0 2.801129 3.180558 0.586552 22 6 0 3.446757 3.971229 1.562535 23 6 0 4.876606 3.649778 1.599132 24 8 0 5.387608 3.118123 2.580910 25 8 0 5.598478 3.923153 0.596681 26 6 0 1.822682 2.299680 0.754799 27 8 0 1.059404 2.371857 1.715752 28 6 0 1.698521 1.212026 -0.244459 29 7 0 2.952923 0.549320 -0.288141 30 6 0 0.579254 0.175223 0.035963 31 16 0 0.333226 -0.964123 -1.358265 32 6 0 7.230543 -1.335819 -0.828445 33 6 0 7.648478 -2.700835 -1.183496 34 8 0 8.778973 -3.092179 -0.899565 35 8 0 6.862027 -3.496250 -1.775430 36 7 0 8.133342 -0.359548 -1.463923 37 6 0 5.757848 -0.987381 -1.173964 38 6 0 5.310381 0.429962 -0.745947 39 6 0 3.934657 0.737187 -1.156883 40 8 0 3.731396 1.193278 -2.281625 41 1 0 -6.287958 3.601848 -3.469699 42 1 0 -5.473851 2.309213 -4.060612 43 1 0 -7.407929 1.641264 -2.950413 44 1 0 -6.867137 2.861676 0.692043 45 1 0 -5.393631 0.202180 -3.053659 46 1 0 -4.825757 0.856505 -1.526293 47 1 0 -7.381000 -0.792743 -1.988770 48 1 0 -6.951642 -0.142742 -0.426777 49 1 0 -5.006486 -0.934478 0.581012 50 1 0 -3.680073 -3.304028 -0.464728 51 1 0 -2.699124 -1.205678 -1.466272 52 1 0 -2.381458 -0.609605 0.162492 53 1 0 -1.764570 -2.139159 1.844463 54 1 0 -1.757587 -2.953452 4.086848 55 1 0 -3.452303 -2.471868 4.203780 56 1 0 -2.605898 0.942208 3.784559 57 1 0 3.166525 3.244901 -0.304431 58 1 0 3.321495 5.026458 1.299419 59 1 0 3.010876 3.836444 2.555414 60 1 0 6.492990 3.729305 0.619954 61 1 0 1.457043 1.693707 -1.200101 62 1 0 3.136158 -0.052944 0.442335 63 1 0 -0.362337 0.705654 0.188644 64 1 0 0.799615 -0.387187 0.948020 65 1 0 7.356654 -1.229159 0.253644 66 1 0 7.141337 -4.342724 -1.981166 67 1 0 9.092496 -0.597969 -1.206965 68 1 0 8.053334 -0.465673 -2.476863 69 1 0 5.103133 -1.713651 -0.679444 70 1 0 5.610007 -1.097521 -2.253424 71 1 0 5.420463 0.525070 0.340933 72 1 0 5.978984 1.182128 -1.173416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0941913 0.0304576 0.0286318 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5094.8176991042 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2808.90428652 A.U. after 12 cycles Convg = 0.8839D-08 -V/T = 2.0062 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.080161945 RMS 0.015955077 Step number 2 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.84D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00230 0.00285 0.00733 Eigenvalues --- 0.00734 0.01256 0.01259 0.01369 0.01383 Eigenvalues --- 0.01423 0.01425 0.01453 0.01470 0.01652 Eigenvalues --- 0.01662 0.01759 0.01801 0.01932 0.01988 Eigenvalues --- 0.02006 0.02020 0.02065 0.02076 0.02077 Eigenvalues --- 0.02090 0.02198 0.02217 0.02247 0.02310 Eigenvalues --- 0.02945 0.02985 0.03026 0.03033 0.03192 Eigenvalues --- 0.03267 0.03967 0.03972 0.03979 0.03981 Eigenvalues --- 0.04199 0.04258 0.04269 0.04272 0.04456 Eigenvalues --- 0.04521 0.04579 0.04649 0.04676 0.04699 Eigenvalues --- 0.04721 0.04785 0.05128 0.05171 0.05197 Eigenvalues --- 0.05350 0.05467 0.05480 0.05649 0.05700 Eigenvalues --- 0.05845 0.06052 0.06939 0.07067 0.07122 Eigenvalues --- 0.07143 0.07145 0.07217 0.08581 0.08684 Eigenvalues --- 0.09555 0.09662 0.09754 0.09976 0.11303 Eigenvalues --- 0.11466 0.12398 0.12475 0.12899 0.12974 Eigenvalues --- 0.13073 0.13221 0.13820 0.13913 0.15712 Eigenvalues --- 0.15965 0.15972 0.15984 0.15987 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.17317 0.17676 0.17704 0.17857 Eigenvalues --- 0.18415 0.18824 0.18863 0.18887 0.21881 Eigenvalues --- 0.21891 0.21895 0.21931 0.21949 0.21966 Eigenvalues --- 0.21988 0.22006 0.22010 0.22014 0.22048 Eigenvalues --- 0.22053 0.24634 0.24973 0.24989 0.24997 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25211 0.25228 Eigenvalues --- 0.25973 0.26769 0.27077 0.27119 0.27126 Eigenvalues --- 0.27151 0.27185 0.27782 0.34120 0.34196 Eigenvalues --- 0.34211 0.34224 0.34260 0.34279 0.34299 Eigenvalues --- 0.34301 0.34304 0.34361 0.34362 0.34370 Eigenvalues --- 0.34379 0.34448 0.34462 0.34464 0.34495 Eigenvalues --- 0.34506 0.34648 0.34692 0.35446 0.35455 Eigenvalues --- 0.36608 0.36706 0.37659 0.37792 0.38213 Eigenvalues --- 0.38317 0.38548 0.38787 0.43931 0.43932 Eigenvalues --- 0.43993 0.44002 0.45181 0.45299 0.46531 Eigenvalues --- 0.47157 0.60813 0.60928 0.61352 0.62687 Eigenvalues --- 0.65826 0.66385 0.67332 0.67592 0.76588 Eigenvalues --- 0.76853 0.76902 0.76911 0.85702 0.91985 Eigenvalues --- 0.92175 0.92333 0.93408 0.93549 0.93814 Eigenvalues --- 0.94039 0.94072 0.94180 0.94416 1.00769 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.58744 -1.58744 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.261 Iteration 1 RMS(Cart)= 0.26678978 RMS(Int)= 0.00466832 Iteration 2 RMS(Cart)= 0.02994576 RMS(Int)= 0.00007511 Iteration 3 RMS(Cart)= 0.00022346 RMS(Int)= 0.00004764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78766 0.00475 0.00210 0.00101 0.00311 2.79077 R2 1.93060 -0.00179 -0.00073 -0.00038 -0.00111 1.92949 R3 1.93029 -0.00215 -0.00086 -0.00050 -0.00135 1.92894 R4 2.77432 0.02877 0.01153 0.00935 0.02088 2.79520 R5 2.93246 -0.00851 -0.00324 -0.00590 -0.00914 2.92332 R6 2.07120 0.00413 0.00164 0.00169 0.00333 2.07453 R7 2.32222 -0.00032 0.00451 -0.00938 -0.00487 2.31736 R8 2.39065 0.07996 0.02983 -0.00259 0.02724 2.41789 R9 1.72850 0.06385 0.02702 -0.00526 0.02176 1.75026 R10 2.93681 -0.00568 -0.00215 -0.00403 -0.00618 2.93063 R11 2.07052 0.00091 0.00032 0.00055 0.00087 2.07139 R12 2.06951 0.00076 0.00037 0.00003 0.00041 2.06992 R13 2.77392 0.03261 0.01377 0.00781 0.02158 2.79550 R14 2.06722 -0.00086 -0.00044 0.00002 -0.00041 2.06681 R15 2.06934 0.00366 0.00177 0.00024 0.00201 2.07135 R16 2.32348 0.00492 0.00412 -0.00481 -0.00070 2.32279 R17 2.50648 0.04690 0.01887 0.00086 0.01972 2.52620 R18 2.67489 0.02469 0.01034 0.00373 0.01407 2.68896 R19 1.82308 0.04958 0.02184 -0.00220 0.01964 1.84272 R20 2.80205 0.03760 0.01567 0.01078 0.02646 2.82851 R21 2.94976 -0.00076 0.00026 -0.00314 -0.00288 2.94687 R22 2.07002 -0.00020 0.00001 -0.00043 -0.00042 2.06960 R23 2.32307 0.00357 0.00370 -0.00495 -0.00125 2.32182 R24 2.50094 0.04677 0.01939 -0.00083 0.01856 2.51950 R25 3.43673 0.01371 0.00544 0.00951 0.01495 3.45168 R26 2.06521 -0.00063 -0.00024 -0.00028 -0.00052 2.06469 R27 2.06682 0.00187 0.00081 0.00048 0.00130 2.06812 R28 3.92709 0.00307 0.00126 0.00172 0.00297 3.93007 R29 2.66605 0.03460 0.01495 0.00310 0.01805 2.68410 R30 1.82011 0.05308 0.02338 -0.00262 0.02076 1.84087 R31 2.76936 0.03468 0.01464 0.00803 0.02268 2.79204 R32 2.06598 0.00013 0.00017 -0.00041 -0.00024 2.06574 R33 2.06689 0.00111 0.00056 -0.00001 0.00055 2.06744 R34 2.31907 -0.00100 0.00405 -0.00890 -0.00485 2.31422 R35 2.39194 0.07951 0.02955 -0.00223 0.02732 2.41926 R36 1.72897 0.06369 0.02708 -0.00553 0.02155 1.75052 R37 2.66883 0.03201 0.01359 0.00381 0.01741 2.68623 R38 2.50815 0.04113 0.01720 -0.00067 0.01653 2.52468 R39 1.82386 0.05112 0.02260 -0.00251 0.02008 1.84394 R40 2.77033 0.03363 0.01406 0.00837 0.02243 2.79276 R41 2.06874 0.00544 0.00255 0.00069 0.00324 2.07197 R42 2.06488 -0.00329 -0.00138 -0.00106 -0.00244 2.06244 R43 2.32034 -0.00156 0.00411 -0.00943 -0.00532 2.31502 R44 2.39089 0.08016 0.02981 -0.00238 0.02743 2.41832 R45 1.73018 0.06318 0.02686 -0.00538 0.02147 1.75165 R46 2.32308 0.00683 0.00492 -0.00506 -0.00014 2.32294 R47 2.80096 0.03586 0.01506 0.00987 0.02494 2.82589 R48 2.68222 0.02925 0.01279 0.00273 0.01552 2.69774 R49 2.93143 -0.00887 -0.00334 -0.00630 -0.00965 2.92178 R50 2.07318 0.00149 0.00078 -0.00014 0.00064 2.07382 R51 2.50259 0.04837 0.01968 0.00009 0.01977 2.52236 R52 1.82228 0.05010 0.02207 -0.00229 0.01979 1.84207 R53 3.43416 0.01139 0.00452 0.00790 0.01242 3.44659 R54 2.06254 0.00067 0.00032 0.00006 0.00038 2.06292 R55 2.06725 0.00028 0.00013 0.00006 0.00019 2.06744 R56 2.77989 0.03242 0.01304 0.01042 0.02346 2.80335 R57 2.78501 0.00182 0.00106 -0.00060 0.00046 2.78547 R58 2.93341 -0.00789 -0.00311 -0.00496 -0.00807 2.92534 R59 2.06854 0.00142 0.00059 0.00047 0.00106 2.06960 R60 2.32351 0.00164 0.00521 -0.00938 -0.00417 2.31934 R61 2.39151 0.07896 0.02965 -0.00287 0.02678 2.41829 R62 1.72872 0.06405 0.02711 -0.00530 0.02182 1.75054 R63 1.92979 -0.00179 -0.00076 -0.00024 -0.00101 1.92878 R64 1.93059 -0.00097 -0.00038 -0.00024 -0.00062 1.92997 R65 2.92284 -0.00349 -0.00138 -0.00209 -0.00348 2.91937 R66 2.07067 0.00098 0.00047 0.00009 0.00056 2.07123 R67 2.06942 0.00111 0.00048 0.00030 0.00078 2.07020 R68 2.77466 0.03327 0.01420 0.00740 0.02160 2.79626 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D80 0.00731 0.00421 0.00202 -0.00492 -0.00297 0.00434 D81 3.13192 0.00418 0.00194 -0.00178 0.00009 3.13201 D82 2.07313 0.00070 0.00018 -0.00698 -0.00682 2.06631 D83 -1.08544 0.00068 0.00009 -0.00384 -0.00376 -1.08920 D84 -3.10010 -0.00006 0.00002 -0.00252 -0.00250 -3.10260 D85 0.02483 -0.00029 -0.00017 0.00063 0.00045 0.02528 D86 2.07950 -0.00248 -0.00094 -0.01922 -0.02015 2.05934 D87 -2.11824 0.00060 0.00046 -0.00739 -0.00689 -2.12513 D88 -0.05780 0.00073 0.00028 -0.00164 -0.00140 -0.05920 D89 -0.97482 -0.00222 -0.00093 -0.01237 -0.01330 -0.98812 D90 1.11063 0.00085 0.00047 -0.00054 -0.00004 1.11059 D91 -3.11211 0.00099 0.00029 0.00521 0.00545 -3.10666 D92 0.42536 -0.00490 -0.00203 -0.03983 -0.04186 0.38350 D93 -2.69772 -0.00465 -0.00192 -0.03715 -0.03907 -2.73679 D94 -2.80412 -0.00530 -0.00212 -0.04677 -0.04889 -2.85301 D95 0.35599 -0.00505 -0.00201 -0.04409 -0.04610 0.30989 D96 -1.98511 0.00374 0.00164 0.00706 0.00869 -1.97642 D97 1.15356 0.00230 0.00099 -0.00754 -0.00655 1.14701 D98 2.21762 -0.00144 -0.00071 -0.00725 -0.00798 2.20964 D99 -0.92690 -0.00288 -0.00136 -0.02185 -0.02322 -0.95012 D100 0.17559 -0.00165 -0.00043 -0.01427 -0.01468 0.16091 D101 -2.96893 -0.00309 -0.00107 -0.02887 -0.02992 -2.99885 D102 3.13320 0.00173 0.00073 0.01321 0.01396 -3.13603 D103 -0.01126 0.00028 0.00009 -0.00107 -0.00100 -0.01225 D104 0.96993 -0.00293 -0.00096 -0.00100 -0.00185 0.96808 D105 3.09528 0.00367 0.00161 0.01466 0.01621 3.11149 D106 -1.11915 0.00162 0.00052 0.01806 0.01853 -1.10062 D107 -2.15315 -0.00278 -0.00090 0.00168 0.00089 -2.15226 D108 -0.02779 0.00382 0.00167 0.01734 0.01894 -0.00885 D109 2.04096 0.00177 0.00057 0.02074 0.02127 2.06223 D110 -1.70266 -0.00545 -0.00248 0.01906 0.01676 -1.68590 D111 1.34300 -0.00511 -0.00224 0.01825 0.01620 1.35920 D112 2.38966 0.00650 0.00245 0.02261 0.02489 2.41455 D113 -0.84786 0.00684 0.00269 0.02180 0.02432 -0.82353 D114 0.32438 0.00189 0.00094 0.02098 0.02190 0.34628 D115 -2.91314 0.00223 0.00118 0.02018 0.02134 -2.89181 D116 2.98823 -0.00247 -0.00128 -0.00847 -0.00971 2.97852 D117 0.92104 -0.00502 -0.00236 -0.01927 -0.02158 0.89945 D118 -1.14270 -0.00439 -0.00202 -0.01786 -0.01983 -1.16252 D119 -1.19343 0.00645 0.00287 0.00649 0.00929 -1.18414 D120 3.02256 0.00390 0.00180 -0.00431 -0.00258 3.01998 D121 0.95883 0.00453 0.00214 -0.00290 -0.00082 0.95801 D122 0.92447 0.00001 -0.00002 -0.01168 -0.01168 0.91278 D123 -1.14273 -0.00254 -0.00109 -0.02248 -0.02356 -1.16628 D124 3.07673 -0.00191 -0.00075 -0.02107 -0.02180 3.05493 D125 2.68502 0.00845 0.00356 0.06377 0.06734 2.75236 D126 -0.42250 0.00867 0.00364 0.06871 0.07233 -0.35017 D127 -0.36020 0.00837 0.00345 0.06474 0.06821 -0.29199 D128 2.81546 0.00859 0.00353 0.06968 0.07320 2.88866 D129 2.93763 0.00059 0.00020 0.08333 0.08357 3.02120 D130 -1.26123 -0.00085 -0.00038 0.08712 0.08671 -1.17451 D131 0.78274 0.00248 0.00105 0.09157 0.09262 0.87536 D132 1.02745 -0.00178 -0.00063 -0.02341 -0.02404 1.00342 D133 -2.12070 0.00014 0.00018 -0.00079 -0.00064 -2.12134 D134 -3.08817 -0.00116 -0.00052 -0.01471 -0.01523 -3.10340 D135 0.04686 0.00076 0.00029 0.00791 0.00817 0.05503 D136 -0.99292 -0.00108 -0.00052 -0.01731 -0.01780 -1.01072 D137 2.14211 0.00084 0.00029 0.00531 0.00560 2.14771 D138 -0.93970 0.00088 0.00029 0.01558 0.01588 -0.92382 D139 1.08483 -0.00002 -0.00012 0.01185 0.01174 1.09657 D140 3.12168 0.00150 0.00062 0.01001 0.01062 3.13230 D141 -1.13697 0.00060 0.00022 0.00628 0.00648 -1.13049 D142 1.08408 -0.00022 0.00006 0.00477 0.00483 1.08891 D143 3.10862 -0.00111 -0.00035 0.00103 0.00069 3.10931 D144 3.10071 -0.00070 -0.00029 -0.00473 -0.00502 3.09569 D145 0.99016 -0.00232 -0.00096 -0.01244 -0.01340 0.97675 D146 -1.04391 -0.00228 -0.00097 -0.01060 -0.01158 -1.05549 D147 -1.01487 0.00230 0.00106 0.00387 0.00492 -1.00994 D148 -3.12542 0.00069 0.00038 -0.00384 -0.00346 -3.12888 D149 1.12370 0.00072 0.00037 -0.00200 -0.00164 1.12206 D150 1.01193 0.00165 0.00065 0.00535 0.00601 1.01794 D151 -1.09862 0.00004 -0.00003 -0.00236 -0.00238 -1.10100 D152 -3.13268 0.00007 -0.00004 -0.00053 -0.00055 -3.13324 D153 -3.13390 -0.00127 -0.00051 -0.01363 -0.01418 3.13510 D154 0.00122 0.00052 0.00021 0.00871 0.00897 0.01019 D155 3.08878 -0.00164 -0.00073 -0.01326 -0.01396 3.07482 D156 -1.04340 0.00014 0.00019 -0.00625 -0.00604 -1.04945 D157 0.96800 0.00132 0.00045 0.00349 0.00394 0.97194 D158 -1.07922 -0.00208 -0.00090 -0.00947 -0.01038 -1.08960 D159 1.07178 -0.00030 0.00001 -0.00246 -0.00246 1.06932 D160 3.08318 0.00087 0.00027 0.00728 0.00752 3.09070 D161 0.95077 -0.00115 -0.00053 -0.00835 -0.00888 0.94189 D162 3.10177 0.00063 0.00038 -0.00134 -0.00096 3.10081 D163 -1.17001 0.00181 0.00064 0.00840 0.00902 -1.16099 D164 1.67052 0.00231 0.00094 0.02240 0.02334 1.69386 D165 -1.50418 0.00188 0.00078 0.01738 0.01814 -1.48605 D166 -0.46345 0.00135 0.00062 0.01404 0.01466 -0.44879 D167 2.64503 0.00091 0.00047 0.00901 0.00946 2.65449 D168 -2.47648 -0.00091 -0.00047 0.00775 0.00732 -2.46916 D169 0.63200 -0.00135 -0.00062 0.00273 0.00212 0.63412 Item Value Threshold Converged? Maximum Force 0.080162 0.002500 NO RMS Force 0.015955 0.001667 NO Maximum Displacement 1.030799 0.010000 NO RMS Displacement 0.287643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.660437 1.999696 -3.985735 2 6 0 -6.509127 1.244613 -3.042044 3 6 0 -7.106464 2.227510 -2.111990 4 8 0 -7.911778 3.058693 -2.517450 5 8 0 -6.766280 2.222948 -0.878559 6 6 0 -5.671802 0.110529 -2.405012 7 6 0 -6.478903 -0.882594 -1.529027 8 6 0 -5.609560 -1.916602 -0.926157 9 8 0 -5.541623 -3.039125 -1.422317 10 7 0 -4.866570 -1.555752 0.124942 11 6 0 -3.706406 -2.217100 0.616249 12 6 0 -3.789795 -2.258935 2.110123 13 8 0 -4.768551 -2.787828 2.631565 14 6 0 -2.473413 -1.502019 -0.016342 15 16 0 -0.886221 -2.330333 0.345610 16 7 0 -2.830249 -1.702491 2.849871 17 6 0 -2.912798 -1.262036 4.197694 18 6 0 -2.554669 0.169782 4.265500 19 8 0 -1.604630 0.572237 4.925186 20 8 0 -3.272076 0.986310 3.589069 21 7 0 2.991084 3.226931 0.175380 22 6 0 3.644223 4.224529 0.949234 23 6 0 5.086413 3.919343 1.054270 24 8 0 5.614733 3.615260 2.116896 25 8 0 5.775091 3.963945 -0.023419 26 6 0 2.022486 2.398684 0.576287 27 8 0 1.309057 2.655658 1.543775 28 6 0 1.867842 1.127250 -0.195564 29 7 0 3.126663 0.453969 -0.187797 30 6 0 0.758714 0.195078 0.344284 31 16 0 0.436682 -1.196451 -0.789908 32 6 0 7.305319 -1.640537 -0.806979 33 6 0 7.671541 -3.058920 -1.040982 34 8 0 8.809333 -3.457211 -0.810425 35 8 0 6.797193 -3.869989 -1.505016 36 7 0 8.187242 -0.756193 -1.589828 37 6 0 5.824012 -1.291644 -1.090504 38 6 0 5.452659 0.175092 -0.778440 39 6 0 4.055827 0.497591 -1.145074 40 8 0 3.784941 0.834901 -2.297470 41 1 0 -6.253894 2.677561 -4.466193 42 1 0 -5.326295 1.347959 -4.696736 43 1 0 -7.333886 0.781133 -3.598924 44 1 0 -7.178690 2.855054 -0.341719 45 1 0 -5.204364 -0.462644 -3.214011 46 1 0 -4.857009 0.558343 -1.825898 47 1 0 -7.241866 -1.363752 -2.147553 48 1 0 -7.017873 -0.348010 -0.738335 49 1 0 -5.123114 -0.734001 0.582963 50 1 0 -3.699806 -3.255596 0.268517 51 1 0 -2.588106 -1.472999 -1.102504 52 1 0 -2.432508 -0.468743 0.341958 53 1 0 -1.973290 -1.538711 2.416560 54 1 0 -2.217482 -1.842438 4.809766 55 1 0 -3.918434 -1.409746 4.602423 56 1 0 -3.011273 1.874644 3.619697 57 1 0 3.343682 3.088215 -0.723822 58 1 0 3.511255 5.201185 0.468979 59 1 0 3.214107 4.292721 1.949983 60 1 0 6.676522 3.765218 0.061075 61 1 0 1.593908 1.406554 -1.220883 62 1 0 3.355709 -0.021355 0.631839 63 1 0 -0.164707 0.768484 0.445271 64 1 0 1.027845 -0.183687 1.334755 65 1 0 7.508609 -1.434511 0.249265 66 1 0 7.078553 -4.742546 -1.637676 67 1 0 9.154712 -1.002083 -1.376995 68 1 0 8.040326 -0.949818 -2.581778 69 1 0 5.186929 -1.950837 -0.489743 70 1 0 5.601207 -1.500350 -2.142608 71 1 0 5.635180 0.376228 0.284952 72 1 0 6.112683 0.849867 -1.329526 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0894948 0.0289710 0.0279434 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5038.0451235521 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2808.95883261 A.U. after 15 cycles Convg = 0.4888D-08 -V/T = 2.0065 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064467255 RMS 0.012328299 Step number 3 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00230 0.00233 0.00297 0.00733 Eigenvalues --- 0.00734 0.01255 0.01264 0.01368 0.01382 Eigenvalues --- 0.01421 0.01424 0.01450 0.01467 0.01634 Eigenvalues --- 0.01661 0.01758 0.01801 0.01934 0.01997 Eigenvalues --- 0.02018 0.02034 0.02070 0.02073 0.02079 Eigenvalues --- 0.02085 0.02192 0.02219 0.02251 0.02300 Eigenvalues --- 0.02703 0.02957 0.02999 0.03032 0.03223 Eigenvalues --- 0.03323 0.03967 0.03972 0.03978 0.03980 Eigenvalues --- 0.04224 0.04228 0.04303 0.04370 0.04427 Eigenvalues --- 0.04459 0.04636 0.04645 0.04681 0.04710 Eigenvalues --- 0.04726 0.04754 0.05113 0.05163 0.05193 Eigenvalues --- 0.05267 0.05476 0.05480 0.05682 0.05717 Eigenvalues --- 0.05888 0.05979 0.06957 0.07042 0.07117 Eigenvalues --- 0.07136 0.07191 0.07263 0.08472 0.08626 Eigenvalues --- 0.09536 0.09638 0.09873 0.09976 0.11226 Eigenvalues --- 0.11445 0.12321 0.12435 0.12888 0.12953 Eigenvalues --- 0.13211 0.13217 0.13770 0.13900 0.15528 Eigenvalues --- 0.15963 0.15975 0.15991 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16031 0.17491 0.17587 0.17902 0.17957 Eigenvalues --- 0.18472 0.18707 0.18907 0.18953 0.21052 Eigenvalues --- 0.21910 0.21914 0.21956 0.21962 0.21965 Eigenvalues --- 0.21977 0.22006 0.22010 0.22030 0.22040 Eigenvalues --- 0.22066 0.24588 0.24970 0.24986 0.24993 Eigenvalues --- 0.24996 0.24998 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25057 0.25210 0.25228 Eigenvalues --- 0.26570 0.26812 0.27080 0.27116 0.27138 Eigenvalues --- 0.27175 0.27226 0.27786 0.34120 0.34197 Eigenvalues --- 0.34211 0.34224 0.34262 0.34279 0.34299 Eigenvalues --- 0.34301 0.34308 0.34355 0.34362 0.34369 Eigenvalues --- 0.34380 0.34448 0.34462 0.34464 0.34497 Eigenvalues --- 0.34507 0.34654 0.34692 0.35441 0.35453 Eigenvalues --- 0.36608 0.36669 0.37474 0.37747 0.38207 Eigenvalues --- 0.38353 0.38520 0.38743 0.43932 0.43933 Eigenvalues --- 0.43994 0.44003 0.45187 0.45323 0.46545 Eigenvalues --- 0.47345 0.60817 0.60927 0.61343 0.62697 Eigenvalues --- 0.65744 0.66247 0.67326 0.67592 0.73253 Eigenvalues --- 0.76631 0.76875 0.76910 0.84831 0.91985 Eigenvalues --- 0.92175 0.92334 0.93408 0.93553 0.93813 Eigenvalues --- 0.94052 0.94079 0.94180 0.94415 1.01956 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 3.11855 -1.37503 -0.74352 Cosine: 0.981 > 0.840 Length: 0.908 GDIIS step was calculated using 3 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.209 Iteration 1 RMS(Cart)= 0.24280474 RMS(Int)= 0.01218205 Iteration 2 RMS(Cart)= 0.28838792 RMS(Int)= 0.00436495 Iteration 3 RMS(Cart)= 0.02133606 RMS(Int)= 0.00005282 Iteration 4 RMS(Cart)= 0.00007107 RMS(Int)= 0.00005138 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79077 0.00225 0.00217 -0.00219 -0.00002 2.79076 R2 1.92949 -0.00129 -0.00076 -0.00001 -0.00077 1.92872 R3 1.92894 -0.00147 -0.00092 0.00008 -0.00084 1.92810 R4 2.79520 0.02324 0.01359 0.00554 0.01913 2.81433 R5 2.92332 -0.00639 -0.00527 -0.00190 -0.00716 2.91615 R6 2.07453 0.00343 0.00209 0.00113 0.00322 2.07775 R7 2.31736 -0.00234 -0.00046 -0.00494 -0.00540 2.31196 R8 2.41789 0.06386 0.02328 0.00096 0.02424 2.44213 R9 1.75026 0.05050 0.01980 -0.00055 0.01924 1.76950 R10 2.93063 -0.00429 -0.00354 -0.00136 -0.00491 2.92573 R11 2.07139 0.00075 0.00051 0.00030 0.00080 2.07219 R12 2.06992 0.00029 0.00032 -0.00055 -0.00023 2.06969 R13 2.79550 0.02487 0.01474 0.00272 0.01746 2.81297 R14 2.06681 -0.00054 -0.00035 0.00024 -0.00011 2.06670 R15 2.07135 0.00227 0.00156 -0.00092 0.00063 2.07199 R16 2.32279 0.00231 0.00124 -0.00280 -0.00157 2.32122 R17 2.52620 0.03490 0.01583 -0.00065 0.01518 2.54138 R18 2.68896 0.01854 0.01012 0.00086 0.01099 2.69995 R19 1.84272 0.03715 0.01691 -0.00168 0.01523 1.85796 R20 2.82851 0.02878 0.01762 0.00397 0.02159 2.85010 R21 2.94687 -0.00140 -0.00118 -0.00318 -0.00436 2.94251 R22 2.06960 0.00013 -0.00018 0.00038 0.00020 2.06981 R23 2.32182 0.00148 0.00084 -0.00272 -0.00188 2.31994 R24 2.51950 0.03447 0.01551 -0.00159 0.01393 2.53342 R25 3.45168 0.01066 0.00867 0.00392 0.01259 3.46428 R26 2.06469 -0.00064 -0.00032 -0.00041 -0.00073 2.06396 R27 2.06812 0.00137 0.00088 0.00006 0.00094 2.06906 R28 3.93007 0.00166 0.00179 -0.00103 0.00076 3.93083 R29 2.68410 0.02499 0.01362 -0.00093 0.01269 2.69679 R30 1.84087 0.03984 0.01798 -0.00181 0.01617 1.85704 R31 2.79204 0.02658 0.01555 0.00301 0.01857 2.81061 R32 2.06574 0.00027 -0.00004 0.00018 0.00013 2.06587 R33 2.06744 0.00073 0.00045 -0.00022 0.00023 2.06767 R34 2.31422 -0.00347 -0.00063 -0.00518 -0.00580 2.30842 R35 2.41926 0.06378 0.02321 0.00129 0.02450 2.44376 R36 1.75052 0.05019 0.01973 -0.00082 0.01891 1.76943 R37 2.68623 0.02382 0.01282 0.00044 0.01326 2.69949 R38 2.52468 0.03073 0.01379 -0.00099 0.01279 2.53747 R39 1.84394 0.03875 0.01739 -0.00135 0.01604 1.85998 R40 2.79276 0.02603 0.01523 0.00357 0.01880 2.81156 R41 2.07197 0.00338 0.00239 -0.00123 0.00116 2.07313 R42 2.06244 -0.00210 -0.00160 0.00040 -0.00120 2.06124 R43 2.31502 -0.00408 -0.00082 -0.00551 -0.00633 2.30869 R44 2.41832 0.06447 0.02336 0.00136 0.02472 2.44303 R45 1.75165 0.04976 0.01961 -0.00079 0.01882 1.77047 R46 2.32294 0.00270 0.00178 -0.00363 -0.00185 2.32109 R47 2.82589 0.02742 0.01671 0.00359 0.02030 2.84619 R48 2.69774 0.02172 0.01169 0.00003 0.01172 2.70947 R49 2.92178 -0.00688 -0.00553 -0.00256 -0.00809 2.91369 R50 2.07382 0.00091 0.00058 -0.00049 0.00009 2.07391 R51 2.52236 0.03557 0.01616 -0.00136 0.01480 2.53716 R52 1.84207 0.03770 0.01706 -0.00154 0.01552 1.85759 R53 3.44659 0.00859 0.00721 0.00259 0.00979 3.45638 R54 2.06292 0.00032 0.00029 -0.00033 -0.00004 2.06287 R55 2.06744 0.00003 0.00013 -0.00034 -0.00021 2.06723 R56 2.80335 0.02536 0.01530 0.00479 0.02009 2.82344 R57 2.78547 0.00063 0.00060 -0.00162 -0.00101 2.78446 R58 2.92534 -0.00611 -0.00475 -0.00200 -0.00674 2.91860 R59 2.06960 0.00146 0.00069 0.00088 0.00158 2.07117 R60 2.31934 -0.00112 0.00011 -0.00513 -0.00502 2.31431 R61 2.41829 0.06292 0.02301 0.00074 0.02374 2.44204 R62 1.75054 0.05057 0.01986 -0.00064 0.01922 1.76976 R63 1.92878 -0.00120 -0.00073 0.00016 -0.00057 1.92821 R64 1.92997 -0.00057 -0.00042 0.00017 -0.00025 1.92972 R65 2.91937 -0.00253 -0.00206 -0.00045 -0.00251 2.91686 R66 2.07123 0.00053 0.00043 -0.00039 0.00004 2.07127 R67 2.07020 0.00085 0.00053 0.00010 0.00063 2.07083 R68 2.79626 0.02493 0.01491 0.00181 0.01672 2.81298 R69 2.07403 0.00179 0.00131 -0.00069 0.00062 2.07465 R70 2.06547 -0.00065 -0.00049 0.00011 -0.00038 2.06509 R71 2.32611 0.00586 0.00232 -0.00234 -0.00001 2.32610 A1 1.88191 0.00044 0.00103 0.00107 0.00209 1.88400 A2 1.88259 0.00144 0.00131 0.00197 0.00327 1.88586 A3 1.86125 -0.00032 0.00040 0.00032 0.00071 1.86196 A4 1.86932 -0.00278 -0.00585 -0.00330 -0.00914 1.86018 A5 1.90383 -0.00015 -0.00045 0.00184 0.00125 1.90508 A6 1.90018 0.00463 0.01416 0.00445 0.01852 1.91870 A7 2.03399 0.00089 -0.00162 -0.00238 -0.00405 2.02994 A8 1.87141 -0.00246 -0.00791 -0.00216 -0.00997 1.86145 A9 1.88182 0.00025 0.00316 0.00201 0.00498 1.88680 A10 2.10331 0.00073 0.00363 0.00616 0.00976 2.11308 A11 2.09024 -0.02101 -0.01723 -0.00358 -0.02083 2.06941 A12 2.08950 0.02027 0.01355 -0.00240 0.01112 2.10062 A13 2.02409 -0.02535 -0.03372 -0.01718 -0.05089 1.97320 A14 2.00466 -0.00331 -0.00316 -0.00208 -0.00524 1.99942 A15 1.88624 0.00044 -0.00098 0.00031 -0.00067 1.88557 A16 1.89720 0.00086 0.00077 0.00012 0.00089 1.89808 A17 1.87965 0.00122 0.00086 0.00204 0.00289 1.88254 A18 1.92869 0.00131 0.00189 -0.00036 0.00153 1.93022 A19 1.86165 -0.00035 0.00084 0.00015 0.00098 1.86263 A20 1.95193 -0.00068 -0.00106 -0.00226 -0.00334 1.94859 A21 1.90216 0.00314 0.00397 0.00231 0.00622 1.90839 A22 1.92948 -0.00307 -0.00312 0.00008 -0.00305 1.92643 A23 1.91020 -0.00384 -0.00814 -0.00350 -0.01162 1.89857 A24 1.91334 0.00339 0.00468 0.00009 0.00479 1.91812 A25 1.85407 0.00110 0.00381 0.00354 0.00738 1.86145 A26 2.10170 0.00907 0.00841 0.00313 0.01154 2.11324 A27 2.04696 -0.00996 -0.00858 -0.00332 -0.01190 2.03506 A28 2.13315 0.00087 0.00010 0.00015 0.00025 2.13340 A29 2.21327 -0.01379 -0.01202 -0.00899 -0.02109 2.19219 A30 2.03820 0.00821 0.00733 0.00424 0.01149 2.04969 A31 2.03085 0.00562 0.00506 0.00519 0.01018 2.04103 A32 1.88828 -0.00149 -0.00082 -0.00250 -0.00345 1.88483 A33 1.86656 0.00396 0.00563 0.00098 0.00660 1.87316 A34 1.91347 -0.00468 -0.01243 -0.00873 -0.02117 1.89229 A35 2.05075 0.00030 0.00126 0.00902 0.01023 2.06098 A36 1.86578 0.00090 0.00084 0.00122 0.00188 1.86766 A37 1.87680 0.00046 0.00421 -0.00126 0.00297 1.87977 A38 2.07144 0.00025 0.00183 0.00097 0.00276 2.07419 A39 2.09671 -0.00629 -0.00658 0.00071 -0.00592 2.09079 A40 2.11472 0.00602 0.00460 -0.00144 0.00311 2.11783 A41 1.98092 0.00114 0.00028 0.00035 0.00057 1.98150 A42 1.90970 -0.00415 -0.00578 -0.00755 -0.01335 1.89635 A43 1.90677 0.00089 0.00126 0.00742 0.00866 1.91543 A44 1.87576 0.00112 0.00153 -0.00660 -0.00514 1.87062 A45 1.90795 -0.00018 0.00083 0.00479 0.00557 1.91352 A46 1.88002 0.00119 0.00198 0.00142 0.00344 1.88346 A47 1.76940 0.00464 0.00457 -0.00123 0.00334 1.77274 A48 2.23204 -0.01785 -0.01478 -0.01541 -0.03028 2.20176 A49 2.04484 0.00996 0.00808 0.00730 0.01529 2.06013 A50 2.00544 0.00794 0.00708 0.00868 0.01567 2.02110 A51 1.90708 0.01164 0.00894 0.00525 0.01415 1.92123 A52 1.90679 0.00505 0.01093 0.00366 0.01466 1.92145 A53 1.94185 -0.01121 -0.01484 -0.00918 -0.02392 1.91793 A54 1.91204 -0.00905 -0.00996 0.00059 -0.00962 1.90243 A55 1.91417 0.00165 0.00337 -0.00186 0.00162 1.91579 A56 1.88163 0.00164 0.00124 0.00159 0.00296 1.88459 A57 2.13086 0.00295 0.00473 0.00582 0.01052 2.14138 A58 2.04655 -0.02074 -0.01756 -0.00350 -0.02108 2.02548 A59 2.10569 0.01779 0.01285 -0.00220 0.01063 2.11632 A60 2.02239 -0.02434 -0.03284 -0.01673 -0.04956 1.97283 A61 2.22035 -0.01305 -0.01144 -0.00725 -0.01869 2.20166 A62 2.02129 0.00558 0.00473 0.00462 0.00934 2.03064 A63 2.03799 0.00742 0.00646 0.00269 0.00915 2.04714 A64 1.92000 0.00361 0.00181 -0.00088 0.00085 1.92085 A65 1.90811 0.00155 0.00490 0.00090 0.00579 1.91390 A66 1.94116 -0.00448 -0.00787 -0.00475 -0.01265 1.92851 A67 1.91073 -0.00094 0.00188 0.00055 0.00238 1.91311 A68 1.90955 -0.00124 -0.00371 0.00070 -0.00308 1.90647 A69 1.87359 0.00146 0.00324 0.00365 0.00694 1.88053 A70 2.13384 0.00487 0.00673 0.00738 0.01409 2.14793 A71 2.04666 -0.02457 -0.02085 -0.00514 -0.02601 2.02066 A72 2.10254 0.01969 0.01405 -0.00206 0.01197 2.11452 A73 2.02540 -0.02232 -0.03027 -0.01529 -0.04556 1.97984 A74 2.12628 0.00952 0.00701 0.00233 0.00933 2.13560 A75 2.03441 -0.01219 -0.01029 -0.00484 -0.01514 2.01927 A76 2.12229 0.00267 0.00326 0.00270 0.00595 2.12824 A77 1.88283 0.00984 0.01048 0.00228 0.01292 1.89575 A78 1.98950 -0.01486 -0.01418 -0.00227 -0.01655 1.97295 A79 1.86676 0.00329 0.00449 -0.00027 0.00438 1.87114 A80 1.92443 0.00556 0.00817 0.00241 0.01072 1.93515 A81 1.92327 -0.00884 -0.01485 -0.00869 -0.02357 1.89970 A82 1.87612 0.00450 0.00474 0.00597 0.01082 1.88694 A83 2.20745 -0.01132 -0.00984 -0.00939 -0.01923 2.18822 A84 2.02834 0.00398 0.00310 0.00556 0.00866 2.03700 A85 2.04362 0.00733 0.00669 0.00384 0.01053 2.05415 A86 1.94929 -0.00673 -0.00521 -0.00532 -0.01054 1.93875 A87 1.89908 -0.00033 -0.00038 0.00086 0.00052 1.89961 A88 1.92662 0.00194 -0.00008 0.00251 0.00239 1.92902 A89 1.88486 0.00495 0.00733 0.00402 0.01136 1.89623 A90 1.92015 0.00136 -0.00079 -0.00157 -0.00241 1.91774 A91 1.88198 -0.00095 -0.00052 -0.00027 -0.00080 1.88118 A92 1.76069 0.00449 0.00359 0.00250 0.00609 1.76678 A93 1.92000 0.00266 0.00334 -0.00034 0.00300 1.92300 A94 2.00736 -0.00185 -0.00102 -0.00047 -0.00151 2.00585 A95 1.86103 -0.00132 -0.00496 -0.00208 -0.00703 1.85399 A96 1.91775 -0.00014 0.00149 0.00212 0.00360 1.92135 A97 1.86324 -0.00108 -0.00153 -0.00096 -0.00250 1.86074 A98 1.88795 0.00170 0.00241 0.00158 0.00397 1.89192 A99 2.10540 0.00063 0.00360 0.00575 0.00930 2.11471 A100 2.08807 -0.02131 -0.01748 -0.00363 -0.02116 2.06691 A101 2.08959 0.02067 0.01384 -0.00186 0.01194 2.10153 A102 2.02795 -0.02433 -0.03231 -0.01695 -0.04927 1.97869 A103 1.88793 -0.00013 -0.00031 0.00105 0.00074 1.88867 A104 1.89234 0.00290 0.00315 0.00009 0.00324 1.89557 A105 1.86838 -0.00181 -0.00295 -0.00146 -0.00442 1.86397 A106 1.98997 -0.00749 -0.00712 -0.00241 -0.00952 1.98045 A107 1.89681 0.00141 0.00146 0.00155 0.00306 1.89987 A108 1.90453 0.00289 0.00185 0.00021 0.00202 1.90656 A109 1.89713 0.00400 0.00595 0.00212 0.00809 1.90522 A110 1.90285 0.00141 0.00030 -0.00032 -0.00004 1.90282 A111 1.86879 -0.00197 -0.00220 -0.00110 -0.00331 1.86548 A112 1.96469 -0.00004 -0.00070 -0.00138 -0.00213 1.96256 A113 1.90682 0.00012 0.00225 0.00293 0.00519 1.91201 A114 1.91679 -0.00145 -0.00324 -0.00171 -0.00502 1.91177 A115 1.93597 0.00090 0.00210 -0.00005 0.00205 1.93802 A116 1.88658 -0.00091 -0.00440 -0.00247 -0.00693 1.87965 A117 1.84933 0.00142 0.00420 0.00284 0.00707 1.85641 A118 2.06270 -0.00653 -0.00577 -0.00219 -0.00797 2.05473 A119 2.12609 -0.00097 -0.00145 -0.00010 -0.00156 2.12453 A120 2.09374 0.00750 0.00715 0.00250 0.00965 2.10339 D1 -1.02794 0.00105 0.00685 0.00701 0.01393 -1.01400 D2 3.03956 0.00189 0.01312 0.01096 0.02414 3.06370 D3 0.99024 -0.00095 0.00181 0.00498 0.00667 0.99691 D4 -3.03185 0.00047 0.00522 0.00511 0.01039 -3.02146 D5 1.03564 0.00131 0.01148 0.00906 0.02060 1.05624 D6 -1.01368 -0.00153 0.00017 0.00308 0.00313 -1.01055 D7 1.15876 0.00098 -0.00094 0.00309 0.00215 1.16091 D8 -1.96548 0.00141 0.00661 -0.00893 -0.00233 -1.96781 D9 -2.98792 -0.00079 -0.00734 0.00128 -0.00604 -2.99395 D10 0.17102 -0.00036 0.00021 -0.01073 -0.01052 0.16051 D11 -0.87848 -0.00177 -0.01046 0.00066 -0.00980 -0.88828 D12 2.28046 -0.00134 -0.00291 -0.01135 -0.01428 2.26618 D13 -3.00946 -0.00272 0.00362 -0.00456 -0.00095 -3.01041 D14 -0.91092 -0.00299 0.00195 -0.00307 -0.00113 -0.91205 D15 1.10319 -0.00273 0.00281 -0.00268 0.00013 1.10332 D16 1.15534 0.00045 0.01293 0.00003 0.01296 1.16830 D17 -3.02931 0.00018 0.01126 0.00152 0.01278 -3.01652 D18 -1.01519 0.00044 0.01212 0.00192 0.01404 -1.00115 D19 -0.94856 0.00286 0.02190 0.00289 0.02479 -0.92377 D20 1.14998 0.00260 0.02022 0.00438 0.02462 1.17459 D21 -3.11909 0.00286 0.02109 0.00478 0.02587 -3.09322 D22 -3.13132 -0.00110 -0.00643 0.00143 -0.00504 -3.13635 D23 0.02749 -0.00049 0.00106 -0.01057 -0.00948 0.01801 D24 -3.11592 -0.00185 -0.01104 -0.00148 -0.01253 -3.12845 D25 1.05294 0.00128 -0.00282 0.00281 0.00001 1.05295 D26 -0.97864 -0.00016 -0.00800 -0.00288 -0.01088 -0.98952 D27 1.06509 -0.00117 -0.00837 -0.00201 -0.01039 1.05469 D28 -1.04923 0.00196 -0.00016 0.00228 0.00214 -1.04710 D29 -3.08082 0.00052 -0.00533 -0.00342 -0.00875 -3.08957 D30 -0.96209 -0.00215 -0.01087 -0.00317 -0.01406 -0.97615 D31 -3.07642 0.00098 -0.00265 0.00112 -0.00153 -3.07794 D32 1.17519 -0.00046 -0.00783 -0.00458 -0.01241 1.16277 D33 -1.74625 -0.00048 0.00327 0.00186 0.00511 -1.74114 D34 1.34029 -0.00082 0.00192 0.00094 0.00283 1.34311 D35 0.36342 0.00043 0.00199 0.00092 0.00297 0.36639 D36 -2.83323 0.00009 0.00065 0.00000 0.00069 -2.83255 D37 2.39047 0.00149 0.00466 0.00324 0.00790 2.39837 D38 -0.80618 0.00116 0.00332 0.00233 0.00562 -0.80056 D39 -2.79846 -0.00606 -0.02901 -0.03547 -0.06450 -2.86296 D40 0.29674 -0.00474 -0.02053 -0.02351 -0.04404 0.25270 D41 0.28701 -0.00614 -0.03013 -0.03630 -0.06644 0.22057 D42 -2.90098 -0.00481 -0.02165 -0.02435 -0.04597 -2.94695 D43 -2.39675 0.00150 0.00439 0.00196 0.00626 -2.39048 D44 1.66184 -0.00049 -0.00024 -0.00819 -0.00846 1.65338 D45 -0.36798 -0.00079 -0.00199 -0.00272 -0.00462 -0.37259 D46 0.79107 0.00012 -0.00414 -0.00994 -0.01414 0.77693 D47 -1.43353 -0.00187 -0.00876 -0.02008 -0.02886 -1.46239 D48 2.81984 -0.00217 -0.01052 -0.01461 -0.02503 2.79482 D49 0.99654 -0.00464 -0.02412 0.00327 -0.02084 0.97570 D50 -2.11825 -0.00350 -0.01145 -0.00725 -0.01872 -2.13697 D51 3.11060 -0.00037 -0.01647 0.00885 -0.00763 3.10297 D52 -0.00419 0.00077 -0.00381 -0.00167 -0.00552 -0.00971 D53 -1.06297 0.00115 -0.00950 0.01417 0.00471 -1.05826 D54 2.10543 0.00229 0.00316 0.00364 0.00682 2.11225 D55 -3.02663 0.00228 -0.00222 0.07829 0.07608 -2.95055 D56 -0.93175 0.00153 -0.00418 0.06478 0.06065 -0.87111 D57 1.12254 0.00107 -0.00440 0.06642 0.06202 1.18456 D58 1.13125 0.00086 -0.00643 0.07465 0.06819 1.19944 D59 -3.05705 0.00011 -0.00840 0.06114 0.05275 -3.00430 D60 -1.00276 -0.00034 -0.00862 0.06279 0.05413 -0.94863 D61 -0.97261 -0.00090 -0.01165 0.06796 0.05630 -0.91632 D62 1.12227 -0.00165 -0.01362 0.05445 0.04086 1.16313 D63 -3.10663 -0.00210 -0.01384 0.05610 0.04224 -3.06439 D64 2.75957 0.00549 0.01845 0.04982 0.06827 2.82784 D65 -0.33463 0.00374 0.00935 0.03375 0.04307 -0.29156 D66 -0.35454 0.00676 0.03143 0.03899 0.07044 -0.28410 D67 2.83444 0.00500 0.02232 0.02291 0.04525 2.87969 D68 3.05639 -0.00222 -0.01504 -0.10819 -0.12324 2.93315 D69 0.94235 0.00150 -0.00901 -0.09429 -0.10330 0.83905 D70 -1.09343 -0.00042 -0.01262 -0.09487 -0.10748 -1.20091 D71 1.45987 -0.00161 0.05761 -0.44541 -0.38780 1.07207 D72 -2.14030 -0.00195 -0.00455 0.00283 -0.00152 -2.14182 D73 2.05126 -0.00098 -0.00410 -0.00325 -0.00754 2.04372 D74 -0.02419 0.00066 -0.00374 -0.00192 -0.00565 -0.02984 D75 0.95480 -0.00016 0.00444 0.01859 0.02321 0.97801 D76 -1.13682 0.00080 0.00488 0.01250 0.01719 -1.11963 D77 3.07092 0.00244 0.00525 0.01384 0.01908 3.09000 D78 -2.08404 -0.00508 -0.01344 -0.02343 -0.03678 -2.12082 D79 1.04363 -0.00483 -0.01211 -0.01337 -0.02539 1.01823 D80 0.00434 0.00269 -0.00056 -0.01543 -0.01606 -0.01172 D81 3.13201 0.00295 0.00077 -0.00537 -0.00468 3.12734 D82 2.06631 0.00027 -0.00296 -0.01425 -0.01722 2.04910 D83 -1.08920 0.00053 -0.00163 -0.00418 -0.00583 -1.09503 D84 -3.10260 -0.00045 -0.00110 -0.00939 -0.01049 -3.11309 D85 0.02528 -0.00031 0.00014 0.00058 0.00072 0.02600 D86 2.05934 -0.00169 -0.00929 -0.00556 -0.01483 2.04451 D87 -2.12513 0.00036 -0.00288 -0.00487 -0.00771 -2.13284 D88 -0.05920 0.00041 -0.00052 -0.00269 -0.00325 -0.06245 D89 -0.98812 -0.00161 -0.00625 -0.00666 -0.01290 -1.00101 D90 1.11059 0.00044 0.00016 -0.00596 -0.00577 1.10482 D91 -3.10666 0.00049 0.00252 -0.00379 -0.00131 -3.10797 D92 0.38350 -0.00427 -0.01932 -0.02453 -0.04384 0.33965 D93 -2.73679 -0.00439 -0.01804 -0.03459 -0.05263 -2.78942 D94 -2.85301 -0.00444 -0.02247 -0.02334 -0.04581 -2.89882 D95 0.30989 -0.00457 -0.02119 -0.03340 -0.05459 0.25530 D96 -1.97642 0.00227 0.00447 -0.01476 -0.01030 -1.98672 D97 1.14701 0.00174 -0.00253 -0.00319 -0.00571 1.14130 D98 2.20964 -0.00129 -0.00381 -0.01566 -0.01949 2.19015 D99 -0.95012 -0.00182 -0.01080 -0.00409 -0.01489 -0.96501 D100 0.16091 -0.00179 -0.00667 -0.02080 -0.02747 0.13344 D101 -2.99885 -0.00232 -0.01367 -0.00923 -0.02288 -3.02173 D102 -3.13603 0.00115 0.00646 -0.00276 0.00373 -3.13229 D103 -0.01225 0.00048 -0.00041 0.00870 0.00826 -0.00399 D104 0.96808 -0.00179 -0.00118 0.00931 0.00823 0.97631 D105 3.11149 0.00264 0.00779 0.01255 0.02027 3.13176 D106 -1.10062 0.00168 0.00841 0.01846 0.02683 -1.07379 D107 -2.15226 -0.00200 0.00005 -0.00072 -0.00056 -2.15282 D108 -0.00885 0.00243 0.00902 0.00253 0.01148 0.00263 D109 2.06223 0.00147 0.00964 0.00843 0.01804 2.08027 D110 -1.68590 -0.00318 0.00650 0.02543 0.03211 -1.65379 D111 1.35920 -0.00291 0.00634 0.02583 0.03236 1.39156 D112 2.41455 0.00510 0.01195 0.02515 0.03692 2.45147 D113 -0.82353 0.00537 0.01179 0.02555 0.03716 -0.78637 D114 0.34628 0.00158 0.01006 0.02168 0.03173 0.37801 D115 -2.89181 0.00186 0.00990 0.02208 0.03198 -2.85983 D116 2.97852 -0.00163 -0.00479 0.02932 0.02456 3.00308 D117 0.89945 -0.00343 -0.01045 0.02704 0.01663 0.91608 D118 -1.16252 -0.00320 -0.00955 0.02538 0.01588 -1.14664 D119 -1.18414 0.00486 0.00520 0.03248 0.03760 -1.14654 D120 3.01998 0.00307 -0.00047 0.03021 0.02966 3.04964 D121 0.95801 0.00329 0.00044 0.02854 0.02891 0.98692 D122 0.91278 0.00011 -0.00519 0.02698 0.02182 0.93460 D123 -1.16628 -0.00169 -0.01085 0.02470 0.01388 -1.15240 D124 3.05493 -0.00146 -0.00995 0.02304 0.01313 3.06806 D125 2.75236 0.00769 0.03119 0.05102 0.08221 2.83457 D126 -0.35017 0.00759 0.03344 0.04485 0.07828 -0.27189 D127 -0.29199 0.00759 0.03153 0.05054 0.08208 -0.20991 D128 2.88866 0.00749 0.03378 0.04437 0.07815 2.96681 D129 3.02120 0.00057 0.03712 0.02871 0.06589 3.08709 D130 -1.17451 -0.00069 0.03830 0.02917 0.06743 -1.10708 D131 0.87536 0.00179 0.04145 0.03029 0.07173 0.94709 D132 1.00342 -0.00105 -0.01089 0.00236 -0.00852 0.99490 D133 -2.12134 -0.00046 -0.00022 -0.01571 -0.01594 -2.13728 D134 -3.10340 -0.00047 -0.00695 0.00457 -0.00237 -3.10577 D135 0.05503 0.00011 0.00373 -0.01350 -0.00980 0.04523 D136 -1.01072 -0.00039 -0.00809 0.00480 -0.00325 -1.01397 D137 2.14771 0.00020 0.00259 -0.01327 -0.01068 2.13704 D138 -0.92382 0.00060 0.00715 0.00248 0.00964 -0.91418 D139 1.09657 -0.00007 0.00516 0.00136 0.00653 1.10310 D140 3.13230 0.00114 0.00494 0.00177 0.00670 3.13900 D141 -1.13049 0.00047 0.00295 0.00065 0.00359 -1.12691 D142 1.08891 -0.00019 0.00216 -0.00067 0.00151 1.09042 D143 3.10931 -0.00086 0.00018 -0.00179 -0.00161 3.10770 D144 3.09569 -0.00047 -0.00233 -0.01091 -0.01325 3.08245 D145 0.97675 -0.00163 -0.00630 -0.01316 -0.01946 0.95729 D146 -1.05549 -0.00165 -0.00550 -0.01283 -0.01833 -1.07381 D147 -1.00994 0.00158 0.00258 -0.00999 -0.00741 -1.01736 D148 -3.12888 0.00042 -0.00139 -0.01223 -0.01363 3.14067 D149 1.12206 0.00040 -0.00059 -0.01190 -0.01250 1.10957 D150 1.01794 0.00116 0.00291 -0.00909 -0.00618 1.01176 D151 -1.10100 0.00000 -0.00106 -0.01134 -0.01239 -1.11339 D152 -3.13324 -0.00002 -0.00026 -0.01101 -0.01126 3.13869 D153 3.13510 -0.00067 -0.00648 0.00820 0.00167 3.13677 D154 0.01019 0.00010 0.00406 -0.00978 -0.00567 0.00452 D155 3.07482 -0.00124 -0.00646 -0.01574 -0.02217 3.05265 D156 -1.04945 -0.00002 -0.00261 -0.01462 -0.01720 -1.06665 D157 0.97194 0.00095 0.00191 -0.01050 -0.00857 0.96337 D158 -1.08960 -0.00151 -0.00494 -0.01382 -0.01876 -1.10836 D159 1.06932 -0.00030 -0.00109 -0.01270 -0.01380 1.05552 D160 3.09070 0.00067 0.00344 -0.00857 -0.00517 3.08554 D161 0.94189 -0.00088 -0.00413 -0.01412 -0.01825 0.92365 D162 3.10081 0.00034 -0.00028 -0.01300 -0.01328 3.08753 D163 -1.16099 0.00131 0.00424 -0.00887 -0.00465 -1.16564 D164 1.69386 0.00183 0.01070 0.01169 0.02237 1.71623 D165 -1.48605 0.00175 0.00833 0.01768 0.02600 -1.46005 D166 -0.44879 0.00104 0.00673 0.00890 0.01563 -0.43316 D167 2.65449 0.00095 0.00437 0.01490 0.01926 2.67375 D168 -2.46916 -0.00063 0.00307 0.00695 0.01005 -2.45911 D169 0.63412 -0.00072 0.00071 0.01295 0.01368 0.64780 Item Value Threshold Converged? Maximum Force 0.064467 0.002500 NO RMS Force 0.012328 0.001667 NO Maximum Displacement 2.343917 0.010000 NO RMS Displacement 0.494715 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -5.164180 3.758159 -2.455801 2 6 0 -6.080352 2.656412 -2.098404 3 6 0 -6.762786 3.062892 -0.838641 4 8 0 -7.537860 4.009255 -0.817429 5 8 0 -6.508842 2.402301 0.242665 6 6 0 -5.287043 1.333649 -2.050353 7 6 0 -6.158280 0.067137 -1.866228 8 6 0 -5.328036 -1.167130 -1.810692 9 8 0 -5.197759 -1.888586 -2.796257 10 7 0 -4.681950 -1.406806 -0.655822 11 6 0 -3.602312 -2.326326 -0.482061 12 6 0 -3.837361 -3.083766 0.800797 13 8 0 -4.894492 -3.691139 0.944752 14 6 0 -2.278354 -1.519262 -0.624802 15 16 0 -0.786128 -2.576938 -0.748361 16 7 0 -2.911666 -3.055685 1.770121 17 6 0 -3.116628 -3.398620 3.140136 18 6 0 -2.747250 -2.253178 4.013984 19 8 0 -1.892683 -2.335020 4.883025 20 8 0 -3.384707 -1.148231 3.801709 21 7 0 2.534966 3.113625 0.865912 22 6 0 2.923947 4.003599 1.913421 23 6 0 4.362317 3.809160 2.240328 24 8 0 4.748641 3.368994 3.312512 25 8 0 5.198600 4.122417 1.305540 26 6 0 1.620327 2.134769 0.957105 27 8 0 0.768740 2.111065 1.841910 28 6 0 1.714187 1.053910 -0.087590 29 7 0 3.033300 0.493369 -0.049078 30 6 0 0.645368 -0.044276 0.082540 31 16 0 0.655345 -1.197621 -1.336993 32 6 0 7.408450 -1.133186 -0.791032 33 6 0 7.910801 -2.394807 -1.414166 34 8 0 9.045225 -2.801407 -1.195981 35 8 0 7.122110 -3.048045 -2.202334 36 7 0 8.291356 -0.006699 -1.141218 37 6 0 5.942076 -0.781387 -1.124694 38 6 0 5.432421 0.481807 -0.398676 39 6 0 4.060625 0.869286 -0.827463 40 8 0 3.890319 1.543559 -1.843095 41 1 0 -5.719227 4.608836 -2.555652 42 1 0 -4.770026 3.556036 -3.374938 43 1 0 -6.863871 2.557344 -2.863377 44 1 0 -6.981894 2.719583 0.985873 45 1 0 -4.740183 1.231232 -2.995284 46 1 0 -4.535128 1.402662 -1.257011 47 1 0 -6.857572 -0.016267 -2.702955 48 1 0 -6.765008 0.150043 -0.956719 49 1 0 -4.960153 -0.891969 0.134245 50 1 0 -3.636051 -3.057657 -1.296730 51 1 0 -2.328749 -0.924395 -1.539401 52 1 0 -2.172189 -0.830386 0.219578 53 1 0 -2.005644 -2.756388 1.535054 54 1 0 -2.502153 -4.262520 3.406994 55 1 0 -4.164833 -3.666159 3.304092 56 1 0 -3.102473 -0.449779 4.357805 57 1 0 3.042406 3.180249 0.025176 58 1 0 2.754860 5.040738 1.598336 59 1 0 2.325054 3.825933 2.807582 60 1 0 6.093594 3.979921 1.543129 61 1 0 1.560324 1.531505 -1.063634 62 1 0 3.213227 -0.164794 0.658542 63 1 0 -0.337567 0.426762 0.142613 64 1 0 0.808249 -0.597266 1.012246 65 1 0 7.492825 -1.272245 0.292849 66 1 0 7.509468 -3.823877 -2.556029 67 1 0 9.249620 -0.267962 -0.907520 68 1 0 8.260832 0.128958 -2.152869 69 1 0 5.304219 -1.631806 -0.857676 70 1 0 5.842718 -0.636272 -2.206323 71 1 0 5.476353 0.324471 0.686962 72 1 0 6.097696 1.321267 -0.615296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0852202 0.0307865 0.0282670 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5036.6665345591 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2808.99259321 A.U. after 16 cycles Convg = 0.7002D-08 -V/T = 2.0067 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051461404 RMS 0.009557599 Step number 4 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.01D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00223 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00231 0.00232 0.00652 0.00734 Eigenvalues --- 0.00740 0.01242 0.01261 0.01369 0.01383 Eigenvalues --- 0.01420 0.01427 0.01453 0.01473 0.01625 Eigenvalues --- 0.01663 0.01760 0.01800 0.01937 0.01997 Eigenvalues --- 0.02020 0.02041 0.02065 0.02073 0.02079 Eigenvalues --- 0.02095 0.02180 0.02220 0.02251 0.02307 Eigenvalues --- 0.02646 0.02960 0.02999 0.03044 0.03251 Eigenvalues --- 0.03364 0.03967 0.03972 0.03978 0.03980 Eigenvalues --- 0.04198 0.04248 0.04312 0.04335 0.04450 Eigenvalues --- 0.04560 0.04626 0.04669 0.04716 0.04718 Eigenvalues --- 0.04720 0.04730 0.05058 0.05150 0.05185 Eigenvalues --- 0.05340 0.05475 0.05489 0.05706 0.05721 Eigenvalues --- 0.05910 0.05913 0.06975 0.07041 0.07133 Eigenvalues --- 0.07144 0.07172 0.07384 0.08391 0.08574 Eigenvalues --- 0.09509 0.09615 0.09970 0.09981 0.11148 Eigenvalues --- 0.11430 0.12262 0.12400 0.12865 0.12931 Eigenvalues --- 0.13193 0.13281 0.13716 0.13923 0.14950 Eigenvalues --- 0.15961 0.15974 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16052 0.17502 0.17804 0.17970 0.18001 Eigenvalues --- 0.18472 0.18594 0.18974 0.19011 0.20758 Eigenvalues --- 0.21923 0.21929 0.21952 0.21959 0.21978 Eigenvalues --- 0.21994 0.22005 0.22010 0.22022 0.22033 Eigenvalues --- 0.22337 0.24142 0.24967 0.24989 0.24992 Eigenvalues --- 0.24999 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25019 0.25198 0.25227 0.25688 Eigenvalues --- 0.26328 0.26850 0.27076 0.27107 0.27142 Eigenvalues --- 0.27177 0.27323 0.27784 0.34120 0.34197 Eigenvalues --- 0.34210 0.34224 0.34262 0.34279 0.34299 Eigenvalues --- 0.34301 0.34308 0.34349 0.34363 0.34369 Eigenvalues --- 0.34384 0.34452 0.34462 0.34464 0.34496 Eigenvalues --- 0.34509 0.34653 0.34689 0.35436 0.35452 Eigenvalues --- 0.36425 0.36817 0.37208 0.37742 0.38190 Eigenvalues --- 0.38302 0.38454 0.38654 0.43932 0.43933 Eigenvalues --- 0.43994 0.44003 0.45135 0.45190 0.46460 Eigenvalues --- 0.47214 0.60814 0.60840 0.61002 0.61630 Eigenvalues --- 0.64558 0.66017 0.67065 0.67508 0.71955 Eigenvalues --- 0.76631 0.76874 0.76910 0.84615 0.91986 Eigenvalues --- 0.92175 0.92333 0.93409 0.93557 0.93813 Eigenvalues --- 0.94052 0.94078 0.94180 0.94422 1.01084 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.662 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.66904 -1.66904 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.107 Iteration 1 RMS(Cart)= 0.36928444 RMS(Int)= 0.03069936 Iteration 2 RMS(Cart)= 0.38327861 RMS(Int)= 0.01942312 Iteration 3 RMS(Cart)= 0.30914322 RMS(Int)= 0.00857429 Iteration 4 RMS(Cart)= 0.20001575 RMS(Int)= 0.00212112 Iteration 5 RMS(Cart)= 0.00836782 RMS(Int)= 0.00004487 Iteration 6 RMS(Cart)= 0.00000561 RMS(Int)= 0.00004483 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79076 0.00130 -0.00000 -0.00126 -0.00126 2.78949 R2 1.92872 -0.00092 -0.00014 -0.00077 -0.00091 1.92781 R3 1.92810 -0.00104 -0.00015 -0.00079 -0.00094 1.92716 R4 2.81433 0.01821 0.00341 0.02222 0.02563 2.83996 R5 2.91615 -0.00478 -0.00128 -0.00767 -0.00894 2.90721 R6 2.07775 0.00260 0.00057 0.00371 0.00429 2.08204 R7 2.31196 -0.00250 -0.00096 -0.00656 -0.00752 2.30444 R8 2.44213 0.05090 0.00432 0.02849 0.03281 2.47494 R9 1.76950 0.03934 0.00343 0.02239 0.02582 1.79532 R10 2.92573 -0.00297 -0.00087 -0.00502 -0.00590 2.91983 R11 2.07219 0.00059 0.00014 0.00093 0.00107 2.07327 R12 2.06969 0.00017 -0.00004 -0.00049 -0.00053 2.06916 R13 2.81297 0.01914 0.00311 0.01937 0.02248 2.83545 R14 2.06670 -0.00031 -0.00002 0.00004 0.00003 2.06673 R15 2.07199 0.00139 0.00011 0.00007 0.00018 2.07217 R16 2.32122 0.00110 -0.00028 -0.00220 -0.00248 2.31874 R17 2.54138 0.02628 0.00271 0.01645 0.01916 2.56054 R18 2.69995 0.01497 0.00196 0.01252 0.01448 2.71442 R19 1.85796 0.02809 0.00272 0.01664 0.01935 1.87731 R20 2.85010 0.01941 0.00385 0.02185 0.02570 2.87580 R21 2.94251 -0.00283 -0.00078 -0.00737 -0.00815 2.93436 R22 2.06981 0.00010 0.00004 0.00042 0.00045 2.07026 R23 2.31994 0.00062 -0.00034 -0.00245 -0.00279 2.31716 R24 2.53342 0.02598 0.00248 0.01500 0.01748 2.55090 R25 3.46428 0.00700 0.00224 0.01270 0.01494 3.47922 R26 2.06396 0.00025 -0.00013 -0.00030 -0.00043 2.06352 R27 2.06906 0.00036 0.00017 0.00043 0.00060 2.06965 R28 3.93083 0.00460 0.00014 0.00374 0.00387 3.93471 R29 2.69679 0.01841 0.00226 0.01297 0.01523 2.71202 R30 1.85704 0.03021 0.00288 0.01774 0.02062 1.87767 R31 2.81061 0.02032 0.00331 0.02058 0.02389 2.83450 R32 2.06587 0.00026 0.00002 0.00031 0.00034 2.06621 R33 2.06767 0.00050 0.00004 0.00013 0.00017 2.06784 R34 2.30842 -0.00265 -0.00103 -0.00694 -0.00797 2.30044 R35 2.44376 0.05040 0.00437 0.02871 0.03307 2.47683 R36 1.76943 0.03910 0.00337 0.02197 0.02534 1.79477 R37 2.69949 0.01824 0.00236 0.01441 0.01678 2.71626 R38 2.53747 0.02266 0.00228 0.01370 0.01598 2.55345 R39 1.85998 0.02971 0.00286 0.01789 0.02075 1.88073 R40 2.81156 0.01986 0.00335 0.02095 0.02430 2.83586 R41 2.07313 0.00222 0.00021 0.00046 0.00067 2.07380 R42 2.06124 -0.00152 -0.00021 -0.00097 -0.00118 2.06006 R43 2.30869 -0.00395 -0.00113 -0.00781 -0.00894 2.29975 R44 2.44303 0.05146 0.00440 0.02915 0.03356 2.47659 R45 1.77047 0.03861 0.00335 0.02179 0.02515 1.79562 R46 2.32109 0.00210 -0.00033 -0.00255 -0.00288 2.31821 R47 2.84619 0.02111 0.00362 0.02255 0.02617 2.87236 R48 2.70947 0.01691 0.00209 0.01289 0.01498 2.72445 R49 2.91369 -0.00584 -0.00144 -0.00958 -0.01102 2.90268 R50 2.07391 0.00055 0.00002 -0.00017 -0.00015 2.07376 R51 2.53716 0.02596 0.00264 0.01555 0.01818 2.55534 R52 1.85759 0.02840 0.00277 0.01697 0.01974 1.87733 R53 3.45638 0.00567 0.00175 0.00963 0.01137 3.46775 R54 2.06287 -0.00067 -0.00001 -0.00093 -0.00094 2.06194 R55 2.06723 0.00086 -0.00004 0.00033 0.00030 2.06752 R56 2.82344 0.01958 0.00358 0.02269 0.02627 2.84971 R57 2.78446 0.00039 -0.00018 -0.00168 -0.00186 2.78260 R58 2.91860 -0.00466 -0.00120 -0.00747 -0.00867 2.90993 R59 2.07117 0.00117 0.00028 0.00203 0.00231 2.07349 R60 2.31431 -0.00171 -0.00090 -0.00624 -0.00713 2.30718 R61 2.44204 0.05018 0.00423 0.02790 0.03213 2.47417 R62 1.76976 0.03937 0.00342 0.02233 0.02575 1.79551 R63 1.92821 -0.00083 -0.00010 -0.00049 -0.00059 1.92762 R64 1.92972 -0.00037 -0.00004 -0.00014 -0.00019 1.92953 R65 2.91686 -0.00190 -0.00045 -0.00260 -0.00305 2.91382 R66 2.07127 0.00025 0.00001 -0.00023 -0.00022 2.07105 R67 2.07083 0.00063 0.00011 0.00068 0.00079 2.07162 R68 2.81298 0.01876 0.00298 0.01797 0.02095 2.83393 R69 2.07465 0.00119 0.00011 0.00024 0.00035 2.07500 R70 2.06509 -0.00037 -0.00007 -0.00024 -0.00031 2.06478 R71 2.32610 0.00466 -0.00000 -0.00004 -0.00004 2.32606 A1 1.88400 0.00055 0.00037 0.00276 0.00313 1.88712 A2 1.88586 0.00124 0.00058 0.00434 0.00492 1.89078 A3 1.86196 -0.00040 0.00013 0.00046 0.00056 1.86252 A4 1.86018 -0.00202 -0.00163 -0.00934 -0.01095 1.84923 A5 1.90508 -0.00003 0.00022 0.00218 0.00227 1.90736 A6 1.91870 0.00331 0.00330 0.01721 0.02042 1.93912 A7 2.02994 0.00057 -0.00072 -0.00454 -0.00529 2.02466 A8 1.86145 -0.00174 -0.00178 -0.00916 -0.01085 1.85059 A9 1.88680 0.00016 0.00089 0.00496 0.00569 1.89249 A10 2.11308 0.00039 0.00174 0.01097 0.01270 2.12578 A11 2.06941 -0.01563 -0.00371 -0.02155 -0.02527 2.04414 A12 2.10062 0.01523 0.00198 0.01066 0.01263 2.11325 A13 1.97320 -0.01812 -0.00907 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0.25530 -0.00389 -0.00973 -0.06943 -0.07918 0.17612 D96 -1.98672 0.00156 -0.00184 -0.01986 -0.02170 -2.00842 D97 1.14130 0.00101 -0.00102 -0.01041 -0.01142 1.12987 D98 2.19015 -0.00102 -0.00347 -0.02724 -0.03072 2.15943 D99 -0.96501 -0.00157 -0.00265 -0.01780 -0.02045 -0.98546 D100 0.13344 -0.00131 -0.00490 -0.03674 -0.04164 0.09179 D101 -3.02173 -0.00186 -0.00408 -0.02730 -0.03137 -3.05310 D102 -3.13229 0.00093 0.00067 0.00208 0.00276 -3.12953 D103 -0.00399 0.00030 0.00147 0.01138 0.01283 0.00884 D104 0.97631 -0.00061 0.00147 0.02059 0.02210 0.99841 D105 3.13176 0.00205 0.00361 0.03078 0.03432 -3.11710 D106 -1.07379 0.00139 0.00478 0.03940 0.04417 -1.02961 D107 -2.15282 -0.00080 -0.00010 0.00642 0.00638 -2.14644 D108 0.00263 0.00186 0.00205 0.01660 0.01860 0.02123 D109 2.08027 0.00120 0.00322 0.02522 0.02845 2.10872 D110 -1.65379 -0.00204 0.00572 0.04946 0.05529 -1.59849 D111 1.39156 -0.00177 0.00577 0.05091 0.05679 1.44834 D112 2.45147 0.00448 0.00658 0.05591 0.06236 2.51383 D113 -0.78637 0.00476 0.00662 0.05736 0.06386 -0.72252 D114 0.37801 0.00168 0.00566 0.04797 0.05364 0.43165 D115 -2.85983 0.00196 0.00570 0.04942 0.05513 -2.80470 D116 3.00308 -0.00146 0.00438 0.04253 0.04692 3.05000 D117 0.91608 -0.00268 0.00296 0.03576 0.03873 0.95480 D118 -1.14664 -0.00231 0.00283 0.03474 0.03758 -1.10907 D119 -1.14654 0.00347 0.00670 0.05476 0.06141 -1.08513 D120 3.04964 0.00225 0.00529 0.04799 0.05322 3.10286 D121 0.98692 0.00262 0.00515 0.04697 0.05207 1.03899 D122 0.93460 0.00015 0.00389 0.04016 0.04410 0.97870 D123 -1.15240 -0.00107 0.00247 0.03339 0.03591 -1.11649 D124 3.06806 -0.00070 0.00234 0.03237 0.03476 3.10282 D125 2.83457 0.00681 0.01465 0.10877 0.12340 2.95797 D126 -0.27189 0.00667 0.01395 0.10057 0.11454 -0.15735 D127 -0.20991 0.00664 0.01463 0.10734 0.12194 -0.08797 D128 2.96681 0.00650 0.01393 0.09914 0.11308 3.07989 D129 3.08709 0.00005 0.01174 0.00179 0.01359 3.10068 D130 -1.10708 -0.00132 0.01202 0.00129 0.01327 -1.09382 D131 0.94709 0.00085 0.01278 0.00651 0.01927 0.96636 D132 0.99490 -0.00115 -0.00152 -0.01069 -0.01221 0.98269 D133 -2.13728 -0.00022 -0.00284 -0.02197 -0.02481 -2.16209 D134 -3.10577 -0.00069 -0.00042 -0.00414 -0.00457 -3.11034 D135 0.04523 0.00024 -0.00175 -0.01542 -0.01717 0.02806 D136 -1.01397 -0.00065 -0.00058 -0.00488 -0.00545 -1.01942 D137 2.13704 0.00028 -0.00190 -0.01616 -0.01805 2.11899 D138 -0.91418 0.00042 0.00172 0.00859 0.01031 -0.90386 D139 1.10310 -0.00000 0.00116 0.00587 0.00704 1.11015 D140 3.13900 0.00080 0.00119 0.00570 0.00688 -3.13730 D141 -1.12691 0.00038 0.00064 0.00299 0.00361 -1.12329 D142 1.09042 -0.00021 0.00027 -0.00012 0.00016 1.09058 D143 3.10770 -0.00063 -0.00029 -0.00283 -0.00311 3.10459 D144 3.08245 -0.00042 -0.00236 -0.01807 -0.02043 3.06202 D145 0.95729 -0.00124 -0.00347 -0.02429 -0.02776 0.92954 D146 -1.07381 -0.00131 -0.00327 -0.02344 -0.02671 -1.10053 D147 -1.01736 0.00119 -0.00132 -0.01226 -0.01359 -1.03094 D148 3.14067 0.00038 -0.00243 -0.01848 -0.02091 3.11976 D149 1.10957 0.00030 -0.00223 -0.01763 -0.01987 1.08970 D150 1.01176 0.00089 -0.00110 -0.01074 -0.01183 0.99993 D151 -1.11339 0.00007 -0.00221 -0.01696 -0.01915 -1.13254 D152 3.13869 -0.00000 -0.00201 -0.01611 -0.01811 3.12058 D153 3.13677 -0.00071 0.00030 0.00352 0.00382 3.14060 D154 0.00452 0.00030 -0.00101 -0.00767 -0.00868 -0.00416 D155 3.05265 -0.00077 -0.00395 -0.02370 -0.02762 3.02503 D156 -1.06665 -0.00004 -0.00307 -0.01999 -0.02304 -1.08969 D157 0.96337 0.00066 -0.00153 -0.01057 -0.01210 0.95127 D158 -1.10836 -0.00097 -0.00334 -0.01987 -0.02321 -1.13157 D159 1.05552 -0.00024 -0.00246 -0.01616 -0.01863 1.03689 D160 3.08554 0.00046 -0.00092 -0.00674 -0.00768 3.07785 D161 0.92365 -0.00051 -0.00325 -0.01961 -0.02286 0.90079 D162 3.08753 0.00022 -0.00237 -0.01590 -0.01827 3.06926 D163 -1.16564 0.00092 -0.00083 -0.00648 -0.00733 -1.17297 D164 1.71623 0.00143 0.00399 0.02706 0.03102 1.74724 D165 -1.46005 0.00144 0.00463 0.03492 0.03955 -1.42050 D166 -0.43316 0.00097 0.00279 0.02088 0.02365 -0.40951 D167 2.67375 0.00097 0.00343 0.02874 0.03219 2.70593 D168 -2.45911 -0.00042 0.00179 0.01466 0.01646 -2.44266 D169 0.64780 -0.00041 0.00244 0.02252 0.02499 0.67278 Item Value Threshold Converged? Maximum Force 0.051461 0.002500 NO RMS Force 0.009558 0.001667 NO Maximum Displacement 4.998223 0.010000 NO RMS Displacement 1.218263 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 5.404479 -3.004186 3.919636 2 6 0 6.229247 -2.798593 2.712794 3 6 0 7.235637 -1.742950 3.075177 4 8 0 8.106152 -1.943071 3.905375 5 8 0 7.136372 -0.588683 2.464377 6 6 0 5.312787 -2.475692 1.520064 7 6 0 6.040105 -2.427723 0.157689 8 6 0 5.090623 -2.107700 -0.959197 9 8 0 4.625003 -2.981040 -1.684501 10 7 0 4.729956 -0.806432 -1.071408 11 6 0 3.675039 -0.337326 -1.926024 12 6 0 4.168478 0.919304 -2.628374 13 8 0 5.219765 0.878832 -3.258209 14 6 0 2.376412 -0.247960 -1.079405 15 16 0 0.856991 -0.042263 -2.098614 16 7 0 3.448631 2.056166 -2.520936 17 6 0 3.930262 3.347893 -2.919802 18 6 0 3.893618 4.315017 -1.773861 19 8 0 3.310892 5.383056 -1.814423 20 8 0 4.555379 3.926225 -0.711407 21 7 0 -3.784428 2.445950 2.189098 22 6 0 -4.546944 3.595675 2.592556 23 6 0 -5.982892 3.432144 2.188418 24 8 0 -6.547743 4.138602 1.374236 25 8 0 -6.595970 2.443320 2.791676 26 6 0 -2.774739 2.468425 1.291408 27 8 0 -2.219420 3.502386 0.934405 28 6 0 -2.373234 1.103427 0.756682 29 7 0 -3.518340 0.464170 0.157829 30 6 0 -1.200157 1.198524 -0.230351 31 16 0 -0.648955 -0.479328 -0.728768 32 6 0 -6.889980 -2.633006 -1.070071 33 6 0 -6.834266 -3.955029 -1.793411 34 8 0 -7.820344 -4.440730 -2.324784 35 8 0 -5.675097 -4.562569 -1.831052 36 7 0 -7.912543 -2.670817 -0.011220 37 6 0 -5.543619 -2.152385 -0.497783 38 6 0 -5.629542 -0.747918 0.132790 39 6 0 -4.358228 -0.358239 0.826228 40 8 0 -4.107514 -0.749716 1.965962 41 1 0 6.024709 -3.260301 4.688035 42 1 0 4.792600 -3.803788 3.757613 43 1 0 6.810455 -3.702753 2.470750 44 1 0 7.819639 -0.005735 2.774056 45 1 0 4.540049 -3.252661 1.466387 46 1 0 4.797040 -1.530137 1.717167 47 1 0 6.493643 -3.400264 -0.053434 48 1 0 6.851556 -1.690760 0.186735 49 1 0 5.226764 -0.132420 -0.536812 50 1 0 3.523616 -1.100223 -2.697551 51 1 0 2.268014 -1.185246 -0.529734 52 1 0 2.452608 0.568930 -0.353887 53 1 0 2.525497 2.011518 -2.156097 54 1 0 3.329138 3.755987 -3.736879 55 1 0 4.958928 3.233714 -3.275049 56 1 0 4.475637 4.581021 -0.028097 57 1 0 -4.075427 1.561914 2.541663 58 1 0 -4.481630 3.726088 3.680228 59 1 0 -4.141708 4.488428 2.115923 60 1 0 -7.494974 2.380727 2.490425 61 1 0 -2.069806 0.490207 1.614673 62 1 0 -3.740987 0.708191 -0.779083 63 1 0 -0.374699 1.722661 0.253865 64 1 0 -1.485463 1.772506 -1.117013 65 1 0 -7.237723 -1.902622 -1.811391 66 1 0 -5.753719 -5.381012 -2.307228 67 1 0 -8.787586 -2.996146 -0.422272 68 1 0 -7.641654 -3.368198 0.683653 69 1 0 -4.793444 -2.153403 -1.296751 70 1 0 -5.195958 -2.863695 0.260466 71 1 0 -5.905337 -0.010272 -0.632400 72 1 0 -6.424092 -0.739002 0.882765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0761367 0.0283563 0.0257716 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4925.6084404208 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.02780876 A.U. after 16 cycles Convg = 0.3081D-08 -V/T = 2.0069 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035788349 RMS 0.006177121 Step number 5 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.59D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00232 0.00245 0.00733 0.00734 Eigenvalues --- 0.01223 0.01259 0.01363 0.01381 0.01409 Eigenvalues --- 0.01424 0.01446 0.01464 0.01589 0.01660 Eigenvalues --- 0.01759 0.01798 0.01939 0.01995 0.02020 Eigenvalues --- 0.02038 0.02056 0.02064 0.02074 0.02086 Eigenvalues --- 0.02173 0.02220 0.02249 0.02292 0.02532 Eigenvalues --- 0.02620 0.02960 0.02999 0.03053 0.03285 Eigenvalues --- 0.03413 0.03967 0.03972 0.03978 0.03981 Eigenvalues --- 0.04164 0.04216 0.04275 0.04377 0.04545 Eigenvalues --- 0.04609 0.04622 0.04662 0.04669 0.04725 Eigenvalues --- 0.04736 0.04802 0.04994 0.05133 0.05169 Eigenvalues --- 0.05291 0.05471 0.05506 0.05729 0.05746 Eigenvalues --- 0.05821 0.05928 0.07003 0.07055 0.07147 Eigenvalues --- 0.07157 0.07160 0.07505 0.08292 0.08513 Eigenvalues --- 0.09482 0.09581 0.09971 0.10113 0.11059 Eigenvalues --- 0.11398 0.12190 0.12355 0.12833 0.12908 Eigenvalues --- 0.13203 0.13384 0.13673 0.13902 0.15878 Eigenvalues --- 0.15960 0.15986 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16516 0.17433 0.17804 0.18069 0.18110 Eigenvalues --- 0.18438 0.18795 0.19006 0.19083 0.21130 Eigenvalues --- 0.21927 0.21940 0.21951 0.21955 0.22004 Eigenvalues --- 0.22005 0.22007 0.22011 0.22030 0.22046 Eigenvalues --- 0.22455 0.24473 0.24968 0.24994 0.24996 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25019 0.25117 0.25210 0.25237 0.25724 Eigenvalues --- 0.26512 0.26881 0.27091 0.27135 0.27175 Eigenvalues --- 0.27272 0.27322 0.27787 0.34120 0.34197 Eigenvalues --- 0.34211 0.34224 0.34262 0.34280 0.34299 Eigenvalues --- 0.34301 0.34308 0.34358 0.34363 0.34370 Eigenvalues --- 0.34390 0.34459 0.34462 0.34464 0.34496 Eigenvalues --- 0.34514 0.34653 0.34702 0.35448 0.35452 Eigenvalues --- 0.36523 0.36961 0.37477 0.37745 0.38200 Eigenvalues --- 0.38365 0.38548 0.38846 0.43932 0.43934 Eigenvalues --- 0.43994 0.44003 0.45159 0.45198 0.46519 Eigenvalues --- 0.47325 0.60817 0.60913 0.61326 0.62795 Eigenvalues --- 0.65838 0.66198 0.67465 0.67606 0.72403 Eigenvalues --- 0.76631 0.76875 0.76910 0.84547 0.91986 Eigenvalues --- 0.92175 0.92334 0.93409 0.93559 0.93817 Eigenvalues --- 0.94053 0.94082 0.94183 0.94422 1.01645 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.73211 0.57869 -1.31080 Cosine: 0.965 > 0.840 Length: 1.001 GDIIS step was calculated using 3 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.40177649 RMS(Int)= 0.01750926 Iteration 2 RMS(Cart)= 0.12349779 RMS(Int)= 0.00096086 Iteration 3 RMS(Cart)= 0.00441731 RMS(Int)= 0.00010384 Iteration 4 RMS(Cart)= 0.00000414 RMS(Int)= 0.00010383 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010383 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78949 0.00058 -0.00039 -0.00160 -0.00199 2.78750 R2 1.92781 -0.00052 -0.00069 0.00002 -0.00067 1.92715 R3 1.92716 -0.00064 -0.00074 -0.00001 -0.00075 1.92641 R4 2.83996 0.01186 0.01803 0.00642 0.02444 2.86440 R5 2.90721 -0.00260 -0.00655 -0.00040 -0.00695 2.90026 R6 2.08204 0.00154 0.00303 0.00059 0.00362 2.08566 R7 2.30444 -0.00197 -0.00518 -0.00250 -0.00767 2.29677 R8 2.47494 0.03538 0.02295 0.01010 0.03305 2.50799 R9 1.79532 0.02542 0.01815 0.00585 0.02399 1.81932 R10 2.91983 -0.00145 -0.00442 0.00072 -0.00370 2.91613 R11 2.07327 0.00031 0.00076 0.00012 0.00088 2.07415 R12 2.06916 0.00008 -0.00028 -0.00026 -0.00055 2.06861 R13 2.83545 0.01233 0.01618 0.00488 0.02107 2.85651 R14 2.06673 -0.00013 -0.00005 0.00035 0.00030 2.06703 R15 2.07217 0.00059 0.00040 -0.00128 -0.00089 2.07128 R16 2.31874 0.00045 -0.00159 -0.00128 -0.00287 2.31587 R17 2.56054 0.01598 0.01395 0.00244 0.01639 2.57693 R18 2.71442 0.01052 0.01028 0.00551 0.01580 2.73022 R19 1.87731 0.01700 0.01404 0.00221 0.01625 1.89356 R20 2.87580 0.01085 0.01937 -0.00253 0.01685 2.89265 R21 2.93436 -0.00241 -0.00480 -0.00765 -0.01246 2.92190 R22 2.07026 0.00024 0.00025 0.00044 0.00069 2.07095 R23 2.31716 0.00010 -0.00185 -0.00126 -0.00311 2.31405 R24 2.55090 0.01645 0.01277 0.00281 0.01558 2.56649 R25 3.47922 0.00508 0.01129 0.00179 0.01308 3.49230 R26 2.06352 -0.00074 -0.00053 -0.00052 -0.00105 2.06247 R27 2.06965 0.00068 0.00069 -0.00028 0.00041 2.07006 R28 3.93471 0.00078 0.00158 0.00320 0.00477 3.93948 R29 2.71202 0.01177 0.01142 0.00197 0.01339 2.72541 R30 1.87767 0.01790 0.01493 0.00202 0.01695 1.89461 R31 2.83450 0.01248 0.01720 0.00385 0.02105 2.85554 R32 2.06621 0.00016 0.00017 0.00015 0.00032 2.06653 R33 2.06784 0.00036 0.00017 -0.00001 0.00016 2.06800 R34 2.30044 -0.00202 -0.00553 -0.00205 -0.00758 2.29287 R35 2.47683 0.03511 0.02317 0.00991 0.03308 2.50991 R36 1.79477 0.02509 0.01783 0.00557 0.02340 1.81817 R37 2.71626 0.01174 0.01220 0.00347 0.01567 2.73193 R38 2.55345 0.01373 0.01171 0.00142 0.01313 2.56658 R39 1.88073 0.01920 0.01489 0.00430 0.01919 1.89992 R40 2.83586 0.01246 0.01745 0.00438 0.02183 2.85769 R41 2.07380 0.00116 0.00083 -0.00113 -0.00030 2.07350 R42 2.06006 -0.00082 -0.00100 0.00027 -0.00073 2.05933 R43 2.29975 -0.00251 -0.00610 -0.00258 -0.00868 2.29107 R44 2.47659 0.03579 0.02343 0.01037 0.03380 2.51039 R45 1.79562 0.02472 0.01771 0.00534 0.02306 1.81868 R46 2.31821 0.00037 -0.00186 -0.00143 -0.00329 2.31492 R47 2.87236 0.01405 0.01882 0.00659 0.02542 2.89777 R48 2.72445 0.01231 0.01083 0.00573 0.01656 2.74101 R49 2.90268 -0.00300 -0.00768 -0.00174 -0.00941 2.89326 R50 2.07376 0.00012 0.00000 -0.00081 -0.00081 2.07295 R51 2.55534 0.01421 0.01345 -0.00023 0.01322 2.56857 R52 1.87733 0.01714 0.01431 0.00212 0.01643 1.89376 R53 3.46775 0.00474 0.00870 0.00314 0.01184 3.47960 R54 2.06194 0.00021 -0.00031 -0.00063 -0.00094 2.06100 R55 2.06752 -0.00038 -0.00002 -0.00026 -0.00029 2.06724 R56 2.84971 0.01259 0.01874 0.00580 0.02454 2.87425 R57 2.78260 0.00027 -0.00111 -0.00056 -0.00166 2.78094 R58 2.90993 -0.00262 -0.00625 -0.00082 -0.00706 2.90287 R59 2.07349 0.00068 0.00155 0.00042 0.00197 2.07546 R60 2.30718 -0.00152 -0.00486 -0.00257 -0.00742 2.29976 R61 2.47417 0.03463 0.02247 0.00974 0.03222 2.50638 R62 1.79551 0.02542 0.01811 0.00579 0.02390 1.81941 R63 1.92762 -0.00048 -0.00049 0.00009 -0.00040 1.92722 R64 1.92953 -0.00022 -0.00019 0.00009 -0.00010 1.92943 R65 2.91382 -0.00116 -0.00227 -0.00038 -0.00265 2.91116 R66 2.07105 -0.00008 -0.00004 -0.00086 -0.00090 2.07015 R67 2.07162 0.00044 0.00058 0.00021 0.00078 2.07240 R68 2.83393 0.01148 0.01532 0.00269 0.01801 2.85193 R69 2.07500 0.00061 0.00044 -0.00061 -0.00016 2.07484 R70 2.06478 -0.00007 -0.00030 0.00054 0.00024 2.06502 R71 2.32606 0.00428 -0.00002 0.00099 0.00097 2.32702 A1 1.88712 0.00056 0.00207 0.00262 0.00466 1.89179 A2 1.89078 0.00101 0.00325 0.00273 0.00595 1.89673 A3 1.86252 -0.00040 0.00055 -0.00081 -0.00031 1.86221 A4 1.84923 -0.00118 -0.00822 -0.00036 -0.00854 1.84069 A5 1.90736 0.00018 0.00136 0.00225 0.00334 1.91070 A6 1.93912 0.00192 0.01613 0.00058 0.01653 1.95565 A7 2.02466 0.00017 -0.00377 -0.00114 -0.00496 2.01970 A8 1.85059 -0.00107 -0.00864 -0.00175 -0.01022 1.84037 A9 1.89249 0.00009 0.00440 0.00035 0.00440 1.89689 A10 2.12578 -0.00008 0.00909 0.00140 0.01038 2.13616 A11 2.04414 -0.00911 -0.01884 -0.00152 -0.02046 2.02368 A12 2.11325 0.00918 0.00980 -0.00004 0.00965 2.12291 A13 1.91161 -0.00894 -0.04598 0.00405 -0.04193 1.86968 A14 1.99292 -0.00128 -0.00478 0.00031 -0.00447 1.98846 A15 1.88480 0.00018 -0.00060 -0.00072 -0.00131 1.88349 A16 1.89894 0.00019 0.00074 -0.00061 0.00013 1.89907 A17 1.88640 0.00043 0.00272 -0.00030 0.00240 1.88880 A18 1.93225 0.00072 0.00144 0.00212 0.00354 1.93579 A19 1.86357 -0.00019 0.00081 -0.00096 -0.00017 1.86341 A20 1.94452 0.00056 -0.00303 0.00268 -0.00037 1.94415 A21 1.91539 0.00092 0.00546 -0.00162 0.00374 1.91912 A22 1.92394 -0.00126 -0.00239 0.00212 -0.00029 1.92365 A23 1.88429 -0.00181 -0.01056 -0.00199 -0.01253 1.87176 A24 1.92266 0.00089 0.00395 -0.00344 0.00052 1.92318 A25 1.87117 0.00070 0.00691 0.00214 0.00904 1.88022 A26 2.12742 0.00406 0.01049 0.00190 0.01236 2.13978 A27 2.02073 -0.00409 -0.01073 -0.00001 -0.01077 2.00996 A28 2.13363 0.00004 0.00020 -0.00107 -0.00091 2.13272 A29 2.16324 -0.00644 -0.02008 -0.00555 -0.02618 2.13706 A30 2.06451 0.00357 0.01066 0.00117 0.01128 2.07579 A31 2.05541 0.00286 0.00982 0.00418 0.01345 2.06886 A32 1.88193 0.00080 -0.00273 0.00783 0.00505 1.88698 A33 1.88452 0.00398 0.00698 0.01482 0.02183 1.90635 A34 1.86825 -0.00267 -0.01865 0.00699 -0.01176 1.85649 A35 2.06608 -0.00423 0.00705 -0.02687 -0.01994 2.04614 A36 1.87006 0.00083 0.00174 -0.00536 -0.00384 1.86622 A37 1.88436 0.00121 0.00298 0.00532 0.00828 1.89264 A38 2.08037 0.00223 0.00334 0.00952 0.01285 2.09322 A39 2.07807 -0.00780 -0.00702 -0.02066 -0.02769 2.05038 A40 2.12455 0.00556 0.00370 0.01128 0.01497 2.13952 A41 1.97664 -0.00436 -0.00116 -0.02180 -0.02309 1.95354 A42 1.88396 -0.00033 -0.01093 0.01306 0.00211 1.88607 A43 1.92402 0.00182 0.00725 -0.00121 0.00595 1.92997 A44 1.86778 0.00257 -0.00363 0.01679 0.01302 1.88080 A45 1.91856 0.00076 0.00452 -0.00704 -0.00263 1.91594 A46 1.88985 -0.00033 0.00378 0.00210 0.00592 1.89576 A47 1.78159 0.00156 0.00446 0.00376 0.00823 1.78981 A48 2.16150 -0.00717 -0.02844 -0.00229 -0.03118 2.13033 A49 2.07924 0.00366 0.01400 -0.00150 0.01205 2.09129 A50 2.04237 0.00349 0.01485 0.00361 0.01801 2.06038 A51 1.93886 0.00616 0.01294 0.00412 0.01692 1.95578 A52 1.93813 0.00159 0.01292 -0.00152 0.01134 1.94947 A53 1.88788 -0.00497 -0.02194 -0.00346 -0.02520 1.86268 A54 1.89318 -0.00396 -0.00797 0.00293 -0.00553 1.88765 A55 1.91587 0.00006 0.00090 -0.00495 -0.00385 1.91202 A56 1.88932 0.00105 0.00302 0.00276 0.00597 1.89529 A57 2.15547 0.00132 0.00992 0.00295 0.01282 2.16829 A58 1.99951 -0.00938 -0.01918 -0.00313 -0.02235 1.97715 A59 2.12816 0.00806 0.00930 0.00031 0.00956 2.13772 A60 1.91378 -0.00864 -0.04449 0.00425 -0.04025 1.87353 A61 2.17678 -0.00695 -0.01757 -0.00700 -0.02460 2.15218 A62 2.04424 0.00387 0.00913 0.00850 0.01760 2.06184 A63 2.05851 0.00310 0.00836 -0.00023 0.00810 2.06661 A64 1.92288 0.00362 0.00107 0.00738 0.00840 1.93128 A65 1.91950 0.00023 0.00481 -0.00229 0.00252 1.92202 A66 1.91253 -0.00258 -0.01163 -0.00240 -0.01404 1.89849 A67 1.91433 -0.00157 0.00165 -0.00684 -0.00523 1.90910 A68 1.90413 -0.00085 -0.00237 0.00123 -0.00120 1.90292 A69 1.89009 0.00109 0.00662 0.00285 0.00952 1.89962 A70 2.16643 0.00223 0.01317 0.00354 0.01667 2.18310 A71 1.98874 -0.01107 -0.02363 -0.00366 -0.02733 1.96141 A72 2.12801 0.00884 0.01052 0.00006 0.01053 2.13854 A73 1.92449 -0.00829 -0.04123 0.00119 -0.04004 1.88445 A74 2.14792 0.00512 0.00873 0.00407 0.01275 2.16067 A75 2.00002 -0.00528 -0.01396 -0.00185 -0.01586 1.98415 A76 2.13525 0.00016 0.00532 -0.00223 0.00303 2.13828 A77 1.91188 0.00591 0.01182 0.00705 0.01904 1.93093 A78 1.95217 -0.00655 -0.01518 -0.00402 -0.01927 1.93290 A79 1.87529 0.00069 0.00361 -0.00584 -0.00193 1.87336 A80 1.94671 0.00075 0.00926 -0.00619 0.00323 1.94995 A81 1.87193 -0.00328 -0.02107 0.00498 -0.01611 1.85582 A82 1.90269 0.00258 0.01058 0.00439 0.01507 1.91776 A83 2.16239 -0.00466 -0.01815 -0.00226 -0.02041 2.14197 A84 2.04973 0.00185 0.00850 0.00324 0.01174 2.06147 A85 2.06730 0.00282 0.00964 -0.00034 0.00929 2.07659 A86 1.92551 -0.00261 -0.00967 0.00062 -0.00906 1.91645 A87 1.89899 0.00018 0.00010 0.00081 0.00097 1.89996 A88 1.93273 0.00061 0.00241 -0.00052 0.00182 1.93455 A89 1.90976 0.00186 0.01020 -0.00041 0.00981 1.91956 A90 1.91547 0.00055 -0.00198 0.00021 -0.00183 1.91365 A91 1.88064 -0.00052 -0.00059 -0.00073 -0.00133 1.87931 A92 1.77625 0.00168 0.00614 0.00149 0.00763 1.78388 A93 1.92631 0.00149 0.00261 0.00191 0.00452 1.93083 A94 2.00379 -0.00095 -0.00143 -0.00043 -0.00191 2.00188 A95 1.84543 -0.00075 -0.00637 -0.00326 -0.00961 1.83582 A96 1.92617 -0.00016 0.00339 0.00123 0.00460 1.93077 A97 1.85755 -0.00049 -0.00231 -0.00016 -0.00249 1.85506 A98 1.89698 0.00084 0.00366 0.00050 0.00414 1.90112 A99 2.12667 -0.00018 0.00862 0.00117 0.00956 2.13623 A100 2.04126 -0.00929 -0.01913 -0.00157 -0.02091 2.02035 A101 2.11525 0.00947 0.01057 0.00052 0.01088 2.12613 A102 1.91862 -0.00864 -0.04464 0.00323 -0.04141 1.87721 A103 1.89035 0.00008 0.00090 0.00177 0.00267 1.89302 A104 1.89934 0.00145 0.00288 0.00147 0.00435 1.90369 A105 1.85875 -0.00081 -0.00395 0.00057 -0.00338 1.85537 A106 1.96878 -0.00303 -0.00865 -0.00041 -0.00905 1.95972 A107 1.90419 0.00068 0.00295 0.00133 0.00434 1.90853 A108 1.90903 0.00117 0.00184 0.00000 0.00178 1.91081 A109 1.91465 0.00156 0.00720 -0.00058 0.00666 1.92131 A110 1.90268 0.00051 -0.00006 -0.00068 -0.00078 1.90190 A111 1.86143 -0.00078 -0.00301 0.00039 -0.00263 1.85880 A112 1.95902 -0.00132 -0.00222 -0.00542 -0.00770 1.95131 A113 1.91868 0.00036 0.00480 0.00025 0.00507 1.92375 A114 1.90568 -0.00054 -0.00454 0.00018 -0.00448 1.90120 A115 1.93970 0.00073 0.00161 -0.00085 0.00079 1.94049 A116 1.87230 0.00039 -0.00595 0.00515 -0.00092 1.87138 A117 1.86523 0.00044 0.00647 0.00114 0.00764 1.87286 A118 2.04431 -0.00280 -0.00743 -0.00122 -0.00871 2.03560 A119 2.12305 -0.00074 -0.00129 -0.00085 -0.00219 2.12086 A120 2.11552 0.00355 0.00886 0.00238 0.01118 2.12670 D1 -0.99454 0.00054 0.01337 0.00673 0.02020 -0.97433 D2 3.09529 0.00098 0.02252 0.00698 0.02964 3.12493 D3 1.00772 -0.00044 0.00685 0.00475 0.01141 1.01913 D4 -3.00680 0.00020 0.01002 0.00490 0.01499 -2.99181 D5 1.08303 0.00064 0.01917 0.00516 0.02442 1.10745 D6 -1.00454 -0.00078 0.00350 0.00292 0.00620 -0.99834 D7 1.16121 -0.00025 0.00125 -0.02624 -0.02499 1.13622 D8 -1.97479 0.00078 -0.00336 0.00436 0.00100 -1.97379 D9 -3.00244 -0.00080 -0.00581 -0.02434 -0.03013 -3.03257 D10 0.14474 0.00023 -0.01042 0.00625 -0.00414 0.14060 D11 -0.90088 -0.00137 -0.00908 -0.02590 -0.03499 -0.93587 D12 2.24630 -0.00034 -0.01368 0.00470 -0.00900 2.23730 D13 -3.00406 -0.00106 0.00140 0.02661 0.02798 -2.97608 D14 -0.90550 -0.00121 0.00136 0.02591 0.02726 -0.87824 D15 1.11102 -0.00123 0.00239 0.02408 0.02644 1.13746 D16 1.19088 0.00024 0.01378 0.02614 0.03992 1.23080 D17 -2.99375 0.00009 0.01375 0.02544 0.03920 -2.95455 D18 -0.97723 0.00006 0.01477 0.02361 0.03838 -0.93885 D19 -0.88795 0.00144 0.02415 0.02888 0.05304 -0.83491 D20 1.21061 0.00129 0.02411 0.02819 0.05232 1.26293 D21 -3.05606 0.00127 0.02514 0.02635 0.05150 -3.00456 D22 3.13956 -0.00093 -0.00491 -0.01828 -0.02317 3.11638 D23 0.00351 0.00013 -0.00947 0.01208 0.00260 0.00611 D24 -3.14080 -0.00071 -0.01047 0.01307 0.00257 -3.13822 D25 1.05642 0.00059 0.00105 0.01491 0.01599 1.07241 D26 -1.00064 -0.00007 -0.00921 0.01201 0.00278 -0.99786 D27 1.04473 -0.00042 -0.00860 0.01400 0.00538 1.05011 D28 -1.04124 0.00088 0.00292 0.01584 0.01880 -1.02244 D29 -3.09830 0.00022 -0.00735 0.01294 0.00559 -3.09271 D30 -0.99062 -0.00084 -0.01194 0.01415 0.00219 -0.98844 D31 -3.07659 0.00046 -0.00042 0.01600 0.01560 -3.06099 D32 1.14953 -0.00020 -0.01068 0.01309 0.00240 1.15193 D33 -1.73293 -0.00006 0.00522 0.00717 0.01232 -1.72061 D34 1.35288 0.00015 0.00447 0.02345 0.02788 1.38077 D35 0.37140 0.00025 0.00311 0.00551 0.00866 0.38006 D36 -2.82597 0.00045 0.00235 0.02179 0.02423 -2.80175 D37 2.40937 0.00054 0.00757 0.00504 0.01258 2.42194 D38 -0.78801 0.00074 0.00681 0.02132 0.02814 -0.75986 D39 -2.95764 -0.00389 -0.06328 -0.05184 -0.11507 -3.07271 D40 0.19167 -0.00263 -0.04211 -0.02152 -0.06361 0.12806 D41 0.12796 -0.00354 -0.06370 -0.03539 -0.09911 0.02885 D42 -3.00591 -0.00229 -0.04254 -0.00507 -0.04765 -3.05357 D43 -2.38444 -0.00059 0.00519 -0.00470 0.00046 -2.38398 D44 1.64742 0.00147 -0.00635 0.01356 0.00708 1.65450 D45 -0.37746 -0.00056 -0.00395 -0.00360 -0.00739 -0.38484 D46 0.74947 -0.00184 -0.01589 -0.03488 -0.05081 0.69866 D47 -1.50185 0.00022 -0.02744 -0.01662 -0.04419 -1.54604 D48 2.75646 -0.00181 -0.02504 -0.03379 -0.05866 2.69780 D49 0.94887 -0.00296 -0.01931 -0.04265 -0.06196 0.88691 D50 -2.17191 -0.00251 -0.02061 -0.05049 -0.07110 -2.24302 D51 3.09267 0.00001 -0.00721 -0.03561 -0.04292 3.04975 D52 -0.02812 0.00045 -0.00852 -0.04346 -0.05207 -0.08018 D53 -1.05692 -0.00067 0.00294 -0.05192 -0.04889 -1.10581 D54 2.10548 -0.00022 0.00164 -0.05976 -0.05803 2.04745 D55 -2.90755 -0.00045 0.05396 -0.28942 -0.23554 3.14010 D56 -0.84300 -0.00009 0.04115 -0.27297 -0.23181 -1.07481 D57 1.21797 0.00034 0.04349 -0.26340 -0.21999 0.99798 D58 1.23314 -0.00182 0.04690 -0.29291 -0.24604 0.98710 D59 -2.98550 -0.00145 0.03410 -0.27646 -0.24231 3.05537 D60 -0.92452 -0.00102 0.03644 -0.26689 -0.23049 -1.15501 D61 -0.89322 -0.00091 0.03730 -0.27090 -0.23357 -1.12679 D62 1.17133 -0.00055 0.02450 -0.25445 -0.22984 0.94149 D63 -3.05089 -0.00012 0.02684 -0.24488 -0.21802 3.01428 D64 2.92993 0.00342 0.06754 0.04183 0.10934 3.03927 D65 -0.22471 0.00226 0.04335 0.02565 0.06903 -0.15567 D66 -0.19031 0.00393 0.06621 0.03381 0.09998 -0.09033 D67 2.93824 0.00277 0.04202 0.01763 0.05967 2.99792 D68 2.88443 -0.00000 -0.08110 0.26797 0.18678 3.07121 D69 0.81052 0.00127 -0.06428 0.25353 0.18929 0.99980 D70 -1.23810 -0.00020 -0.06913 0.24527 0.17619 -1.06191 D71 1.73554 -0.00568 -0.00929 -0.13582 -0.14511 1.59043 D72 -2.13818 -0.00035 0.00028 0.01204 0.01261 -2.12556 D73 2.03642 -0.00058 -0.00626 0.00657 -0.00001 2.03641 D74 -0.03438 0.00028 -0.00441 0.00623 0.00179 -0.03258 D75 1.01620 0.00079 0.02401 0.02794 0.05227 1.06847 D76 -1.09238 0.00056 0.01747 0.02247 0.03964 -1.05274 D77 3.12000 0.00142 0.01932 0.02212 0.04145 -3.12173 D78 -2.17140 -0.00228 -0.03506 -0.01644 -0.05143 -2.22284 D79 0.98039 -0.00257 -0.02508 -0.03075 -0.05576 0.92463 D80 -0.03654 0.00100 -0.01613 -0.01375 -0.02996 -0.06650 D81 3.11525 0.00071 -0.00616 -0.02806 -0.03429 3.08096 D82 2.02461 -0.00002 -0.01665 -0.01153 -0.02818 1.99643 D83 -1.10678 -0.00031 -0.00668 -0.02584 -0.03251 -1.13929 D84 -3.12721 -0.00038 -0.00991 -0.00036 -0.01027 -3.13748 D85 0.02440 -0.00062 -0.00009 -0.01444 -0.01454 0.00987 D86 2.02931 -0.00027 -0.01257 0.00945 -0.00311 2.02621 D87 -2.14163 0.00026 -0.00680 0.00421 -0.00253 -2.14417 D88 -0.06583 0.00015 -0.00277 0.00485 0.00205 -0.06378 D89 -1.01833 -0.00063 -0.01216 -0.00684 -0.01901 -1.03734 D90 1.09391 -0.00010 -0.00640 -0.01207 -0.01844 1.07547 D91 -3.11347 -0.00021 -0.00236 -0.01144 -0.01386 -3.12733 D92 0.27406 -0.00300 -0.04338 -0.04260 -0.08592 0.18814 D93 -2.87082 -0.00302 -0.05288 -0.04335 -0.09625 -2.96707 D94 -2.96219 -0.00261 -0.04377 -0.02576 -0.06951 -3.03170 D95 0.17612 -0.00262 -0.05327 -0.02652 -0.07984 0.09628 D96 -2.00842 0.00097 -0.01209 -0.01026 -0.02234 -2.03077 D97 1.12987 0.00011 -0.00652 -0.02954 -0.03607 1.09380 D98 2.15943 -0.00062 -0.01975 -0.00772 -0.02747 2.13197 D99 -0.98546 -0.00148 -0.01418 -0.02701 -0.04119 -1.02665 D100 0.09179 -0.00051 -0.02735 -0.00789 -0.03523 0.05656 D101 -3.05310 -0.00137 -0.02178 -0.02718 -0.04896 -3.10206 D102 -3.12953 0.00087 0.00284 0.01175 0.01458 -3.11495 D103 0.00884 0.00002 0.00832 -0.00705 0.00128 0.01012 D104 0.99841 0.00051 0.01109 0.04274 0.05392 1.05233 D105 -3.11710 0.00117 0.02126 0.03707 0.05817 -3.05893 D106 -1.02961 0.00091 0.02777 0.03636 0.06412 -0.96549 D107 -2.14644 0.00051 0.00162 0.04200 0.04377 -2.10267 D108 0.02123 0.00117 0.01179 0.03634 0.04801 0.06925 D109 2.10872 0.00091 0.01829 0.03562 0.05397 2.16269 D110 -1.59849 -0.00049 0.03396 0.05429 0.08847 -1.51003 D111 1.44834 -0.00014 0.03454 0.06230 0.09705 1.54540 D112 2.51383 0.00313 0.03868 0.05871 0.09717 2.61100 D113 -0.72252 0.00348 0.03926 0.06671 0.10575 -0.61676 D114 0.43165 0.00161 0.03326 0.05381 0.08706 0.51872 D115 -2.80470 0.00195 0.03384 0.06181 0.09565 -2.70905 D116 3.05000 -0.00114 0.02737 0.01727 0.04463 3.09462 D117 0.95480 -0.00195 0.02062 0.01689 0.03751 0.99231 D118 -1.10907 -0.00179 0.01987 0.01759 0.03747 -1.07160 D119 -1.08513 0.00231 0.03876 0.01895 0.05761 -1.02752 D120 3.10286 0.00150 0.03201 0.01857 0.05050 -3.12983 D121 1.03899 0.00166 0.03126 0.01927 0.05046 1.08944 D122 0.97870 0.00035 0.02504 0.02413 0.04926 1.02796 D123 -1.11649 -0.00046 0.01829 0.02375 0.04214 -1.07436 D124 3.10282 -0.00030 0.01754 0.02445 0.04210 -3.13827 D125 2.95797 0.00536 0.08147 0.07263 0.15403 3.11201 D126 -0.15735 0.00501 0.07668 0.05934 0.13609 -0.02126 D127 -0.08797 0.00506 0.08096 0.06437 0.14527 0.05730 D128 3.07989 0.00472 0.07617 0.05108 0.12732 -3.07597 D129 3.10068 0.00010 0.03961 -0.06314 -0.02344 3.07724 D130 -1.09382 -0.00012 0.04034 -0.06202 -0.02174 -1.11556 D131 0.96636 0.00068 0.04447 -0.06303 -0.01860 0.94777 D132 0.98269 -0.00133 -0.00827 -0.03956 -0.04783 0.93486 D133 -2.16209 0.00017 -0.01607 0.00413 -0.01194 -2.17403 D134 -3.11034 -0.00104 -0.00265 -0.03665 -0.03932 3.13352 D135 0.02806 0.00045 -0.01045 0.00704 -0.00343 0.02463 D136 -1.01942 -0.00107 -0.00339 -0.03853 -0.04190 -1.06132 D137 2.11899 0.00042 -0.01119 0.00515 -0.00601 2.11298 D138 -0.90386 0.00019 0.00830 -0.00237 0.00595 -0.89791 D139 1.11015 0.00004 0.00564 0.00003 0.00570 1.11584 D140 -3.13730 0.00042 0.00568 -0.00419 0.00146 -3.13585 D141 -1.12329 0.00027 0.00302 -0.00179 0.00120 -1.12209 D142 1.09058 -0.00022 0.00086 -0.00534 -0.00447 1.08611 D143 3.10459 -0.00037 -0.00180 -0.00294 -0.00473 3.09986 D144 3.06202 -0.00038 -0.01329 -0.00526 -0.01856 3.04345 D145 0.92954 -0.00082 -0.01885 -0.00518 -0.02403 0.90550 D146 -1.10053 -0.00093 -0.01792 -0.00640 -0.02433 -1.12486 D147 -1.03094 0.00076 -0.00809 -0.00199 -0.01009 -1.04104 D148 3.11976 0.00032 -0.01364 -0.00191 -0.01557 3.10419 D149 1.08970 0.00021 -0.01272 -0.00313 -0.01586 1.07383 D150 0.99993 0.00058 -0.00689 -0.00121 -0.00808 0.99186 D151 -1.13254 0.00014 -0.01245 -0.00113 -0.01355 -1.14609 D152 3.12058 0.00003 -0.01152 -0.00235 -0.01385 3.10673 D153 3.14060 -0.00079 0.00205 -0.02069 -0.01864 3.12196 D154 -0.00416 0.00068 -0.00567 0.02269 0.01702 0.01286 D155 3.02503 -0.00036 -0.02027 0.00880 -0.01141 3.01362 D156 -1.08969 -0.00009 -0.01621 0.00401 -0.01217 -1.10186 D157 0.95127 0.00033 -0.00826 0.00563 -0.00263 0.94864 D158 -1.13157 -0.00043 -0.01710 0.00980 -0.00729 -1.13886 D159 1.03689 -0.00017 -0.01304 0.00501 -0.00805 1.02884 D160 3.07785 0.00026 -0.00510 0.00663 0.00148 3.07934 D161 0.90079 -0.00020 -0.01672 0.00955 -0.00715 0.89364 D162 3.06926 0.00007 -0.01266 0.00476 -0.00791 3.06135 D163 -1.17297 0.00049 -0.00471 0.00638 0.00163 -1.17134 D164 1.74724 0.00087 0.02140 0.01234 0.03366 1.78091 D165 -1.42050 0.00115 0.02592 0.02552 0.05146 -1.36904 D166 -0.40951 0.00083 0.01555 0.01662 0.03212 -0.37739 D167 2.70593 0.00111 0.02007 0.02980 0.04991 2.75585 D168 -2.44266 -0.00032 0.01037 0.01269 0.02305 -2.41960 D169 0.67278 -0.00004 0.01490 0.02587 0.04085 0.71363 Item Value Threshold Converged? Maximum Force 0.035788 0.002500 NO RMS Force 0.006177 0.001667 NO Maximum Displacement 1.569267 0.010000 NO RMS Displacement 0.480932 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.306568 -1.854278 4.315105 2 6 0 6.931882 -1.773161 2.981586 3 6 0 7.715745 -0.475806 2.981016 4 8 0 8.671539 -0.292243 3.708994 5 8 0 7.273650 0.469427 2.160977 6 6 0 5.849662 -1.897935 1.900522 7 6 0 6.408421 -2.058412 0.471066 8 6 0 5.296096 -2.171266 -0.546253 9 8 0 4.913666 -3.247792 -0.989761 10 7 0 4.712658 -0.990820 -0.900792 11 6 0 3.580775 -0.923781 -1.796176 12 6 0 3.819694 0.224092 -2.780259 13 8 0 4.878366 0.294434 -3.391622 14 6 0 2.276728 -0.884521 -0.966314 15 16 0 0.776582 -0.795371 -2.041898 16 7 0 2.829295 1.142119 -2.924640 17 6 0 2.996051 2.328161 -3.728076 18 6 0 2.779623 3.591160 -2.927213 19 8 0 2.017592 4.479718 -3.246514 20 8 0 3.517586 3.646367 -1.824287 21 7 0 -3.501238 2.647861 1.964158 22 6 0 -4.038925 3.942997 2.315572 23 6 0 -5.500341 4.034201 1.937720 24 8 0 -5.961768 4.799355 1.118270 25 8 0 -6.248595 3.155251 2.595231 26 6 0 -2.518404 2.473197 1.043194 27 8 0 -1.863534 3.390464 0.563192 28 6 0 -2.282970 1.006076 0.664315 29 7 0 -3.485090 0.425368 0.097241 30 6 0 -1.088639 0.875951 -0.284762 31 16 0 -0.779467 -0.900324 -0.658567 32 6 0 -6.938634 -2.760196 -0.587129 33 6 0 -6.911931 -4.254108 -0.871588 34 8 0 -7.872390 -4.848985 -1.323999 35 8 0 -5.785236 -4.880272 -0.559169 36 7 0 -8.080617 -2.416969 0.275257 37 6 0 -5.633594 -2.193657 -0.007813 38 6 0 -5.672702 -0.659737 0.129177 39 6 0 -4.462711 -0.131244 0.860091 40 8 0 -4.366640 -0.191369 2.086273 41 1 0 7.040826 -1.785729 5.019493 42 1 0 5.883505 -2.775607 4.421735 43 1 0 7.680557 -2.569005 2.825906 44 1 0 7.843645 1.236297 2.278829 45 1 0 5.241138 -2.781492 2.132332 46 1 0 5.184705 -1.030784 1.965061 47 1 0 7.003749 -2.973544 0.403463 48 1 0 7.063368 -1.215121 0.223506 49 1 0 5.112055 -0.133775 -0.569098 50 1 0 3.592822 -1.851625 -2.379232 51 1 0 2.216502 -1.807373 -0.386747 52 1 0 2.286775 -0.036284 -0.273238 53 1 0 1.934682 0.981131 -2.501641 54 1 0 2.307479 2.341143 -4.577532 55 1 0 4.021285 2.308041 -4.110267 56 1 0 3.311429 4.475808 -1.382436 57 1 0 -3.921909 1.832471 2.375252 58 1 0 -3.929910 4.117189 3.393406 59 1 0 -3.484105 4.710962 1.777094 60 1 0 -7.156443 3.251470 2.290646 61 1 0 -2.083340 0.456752 1.592598 62 1 0 -3.627373 0.505894 -0.891467 63 1 0 -0.210877 1.314992 0.190901 64 1 0 -1.269861 1.421489 -1.215483 65 1 0 -7.132678 -2.285816 -1.558489 66 1 0 -5.903209 -5.812459 -0.769116 67 1 0 -8.926040 -2.812449 -0.135753 68 1 0 -7.962746 -2.871818 1.181722 69 1 0 -4.793778 -2.493193 -0.644254 70 1 0 -5.449509 -2.635146 0.979041 71 1 0 -5.774287 -0.192879 -0.859373 72 1 0 -6.552161 -0.378302 0.713534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0777588 0.0282716 0.0261621 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4943.9729489287 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.04558435 A.U. after 15 cycles Convg = 0.4574D-08 -V/T = 2.0071 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023273926 RMS 0.004357285 Step number 6 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.53D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00232 0.00232 0.00436 0.00732 0.00734 Eigenvalues --- 0.01131 0.01308 0.01317 0.01376 0.01390 Eigenvalues --- 0.01424 0.01439 0.01461 0.01552 0.01664 Eigenvalues --- 0.01758 0.01795 0.01944 0.02002 0.02023 Eigenvalues --- 0.02039 0.02049 0.02053 0.02071 0.02101 Eigenvalues --- 0.02138 0.02217 0.02241 0.02281 0.02434 Eigenvalues --- 0.02643 0.02969 0.03003 0.03055 0.03306 Eigenvalues --- 0.03452 0.03967 0.03972 0.03978 0.03981 Eigenvalues --- 0.04123 0.04264 0.04326 0.04395 0.04577 Eigenvalues --- 0.04604 0.04618 0.04662 0.04729 0.04742 Eigenvalues --- 0.04845 0.04859 0.04930 0.05122 0.05183 Eigenvalues --- 0.05450 0.05506 0.05535 0.05731 0.05733 Eigenvalues --- 0.05794 0.05900 0.07025 0.07080 0.07128 Eigenvalues --- 0.07154 0.07167 0.07494 0.08214 0.08472 Eigenvalues --- 0.09486 0.09508 0.10022 0.10238 0.10995 Eigenvalues --- 0.11249 0.12134 0.12326 0.12822 0.12854 Eigenvalues --- 0.13230 0.13464 0.13632 0.13816 0.15728 Eigenvalues --- 0.15966 0.15983 0.15994 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16391 0.17379 0.17586 0.18147 0.18325 Eigenvalues --- 0.18636 0.18945 0.19053 0.19822 0.20905 Eigenvalues --- 0.21911 0.21946 0.21958 0.21974 0.22001 Eigenvalues --- 0.22008 0.22013 0.22025 0.22066 0.22135 Eigenvalues --- 0.23340 0.24457 0.24984 0.24994 0.24997 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25014 Eigenvalues --- 0.25038 0.25192 0.25219 0.25359 0.26323 Eigenvalues --- 0.26772 0.27089 0.27128 0.27170 0.27177 Eigenvalues --- 0.27264 0.27783 0.34025 0.34129 0.34200 Eigenvalues --- 0.34216 0.34235 0.34259 0.34279 0.34300 Eigenvalues --- 0.34302 0.34309 0.34361 0.34369 0.34370 Eigenvalues --- 0.34403 0.34461 0.34462 0.34472 0.34496 Eigenvalues --- 0.34535 0.34647 0.34728 0.35307 0.35452 Eigenvalues --- 0.36013 0.36903 0.37730 0.38112 0.38246 Eigenvalues --- 0.38402 0.38614 0.40211 0.43932 0.43933 Eigenvalues --- 0.43994 0.44003 0.45077 0.45425 0.46551 Eigenvalues --- 0.47267 0.60662 0.60841 0.61167 0.62261 Eigenvalues --- 0.64983 0.66002 0.67193 0.67519 0.71293 Eigenvalues --- 0.76631 0.76875 0.76910 0.84337 0.91986 Eigenvalues --- 0.92175 0.92333 0.93409 0.93558 0.93820 Eigenvalues --- 0.94053 0.94084 0.94183 0.94421 1.00972 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.693 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.72831 1.27972 -1.00802 Cosine: 0.945 > 0.840 Length: 0.688 GDIIS step was calculated using 3 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.36585550 RMS(Int)= 0.02210793 Iteration 2 RMS(Cart)= 0.19102329 RMS(Int)= 0.00265426 Iteration 3 RMS(Cart)= 0.00794388 RMS(Int)= 0.00012768 Iteration 4 RMS(Cart)= 0.00001867 RMS(Int)= 0.00012759 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78750 -0.00023 -0.00039 -0.00211 -0.00249 2.78501 R2 1.92715 -0.00031 -0.00039 -0.00031 -0.00070 1.92645 R3 1.92641 -0.00033 -0.00039 -0.00039 -0.00078 1.92563 R4 2.86440 0.00601 0.01010 0.01516 0.02526 2.88966 R5 2.90026 -0.00109 -0.00375 -0.00275 -0.00650 2.89377 R6 2.08566 0.00082 0.00176 0.00183 0.00359 2.08925 R7 2.29677 -0.00048 -0.00289 -0.00487 -0.00776 2.28900 R8 2.50799 0.02083 0.01268 0.02354 0.03622 2.54420 R9 1.81932 0.01315 0.01027 0.01465 0.02492 1.84423 R10 2.91613 -0.00075 -0.00260 -0.00067 -0.00326 2.91287 R11 2.07415 0.00003 0.00044 0.00028 0.00072 2.07487 R12 2.06861 0.00004 -0.00020 -0.00029 -0.00049 2.06812 R13 2.85651 0.00629 0.00891 0.01309 0.02201 2.87852 R14 2.06703 -0.00011 -0.00003 0.00035 0.00032 2.06735 R15 2.07128 0.00040 0.00022 -0.00124 -0.00101 2.07027 R16 2.31587 0.00071 -0.00090 -0.00192 -0.00282 2.31305 R17 2.57693 0.00811 0.00782 0.00895 0.01677 2.59370 R18 2.73022 0.00363 0.00542 0.01047 0.01589 2.74611 R19 1.89356 0.00829 0.00794 0.00834 0.01628 1.90985 R20 2.89265 0.01685 0.01122 0.01552 0.02674 2.91939 R21 2.92190 0.00799 -0.00254 0.00122 -0.00132 2.92058 R22 2.07095 -0.00006 0.00014 0.00036 0.00050 2.07145 R23 2.31405 0.00086 -0.00103 -0.00190 -0.00294 2.31111 R24 2.56649 0.00720 0.00704 0.00852 0.01557 2.58206 R25 3.49230 0.00604 0.00606 0.01216 0.01822 3.51052 R26 2.06247 0.00012 -0.00008 -0.00047 -0.00055 2.06193 R27 2.07006 -0.00030 0.00026 -0.00070 -0.00044 2.06961 R28 3.93948 0.00015 0.00137 0.00466 0.00604 3.94552 R29 2.72541 0.00633 0.00616 0.00809 0.01425 2.73966 R30 1.89461 0.00803 0.00851 0.00791 0.01642 1.91103 R31 2.85554 0.00592 0.00966 0.01141 0.02107 2.87661 R32 2.06653 0.00011 0.00013 0.00018 0.00032 2.06685 R33 2.06800 0.00062 0.00007 0.00062 0.00069 2.06869 R34 2.29287 -0.00043 -0.00315 -0.00420 -0.00735 2.28552 R35 2.50991 0.02047 0.01281 0.02320 0.03602 2.54593 R36 1.81817 0.01307 0.01010 0.01423 0.02433 1.84250 R37 2.73193 0.00569 0.00666 0.00960 0.01626 2.74819 R38 2.56658 0.00497 0.00660 0.00543 0.01203 2.57861 R39 1.89992 0.01142 0.00826 0.01281 0.02107 1.92099 R40 2.85769 0.00619 0.00977 0.01244 0.02221 2.87990 R41 2.07350 0.00072 0.00040 -0.00066 -0.00026 2.07324 R42 2.05933 -0.00039 -0.00052 -0.00023 -0.00075 2.05858 R43 2.29107 -0.00037 -0.00350 -0.00497 -0.00847 2.28260 R44 2.51039 0.02109 0.01297 0.02401 0.03698 2.54737 R45 1.81868 0.01275 0.01004 0.01381 0.02385 1.84253 R46 2.31492 0.00129 -0.00106 -0.00178 -0.00284 2.31209 R47 2.89777 0.00890 0.01025 0.01836 0.02861 2.92638 R48 2.74101 0.00781 0.00558 0.01398 0.01956 2.76056 R49 2.89326 -0.00103 -0.00450 -0.00443 -0.00893 2.88433 R50 2.07295 0.00005 0.00003 -0.00104 -0.00101 2.07195 R51 2.56857 0.00630 0.00775 0.00451 0.01227 2.58083 R52 1.89376 0.00837 0.00812 0.00826 0.01638 1.91013 R53 3.47960 0.00256 0.00434 0.00841 0.01275 3.49235 R54 2.06100 0.00058 -0.00036 -0.00021 -0.00057 2.06042 R55 2.06724 -0.00033 0.00020 -0.00061 -0.00041 2.06683 R56 2.87425 0.00679 0.01042 0.01537 0.02579 2.90005 R57 2.78094 -0.00062 -0.00075 -0.00155 -0.00229 2.77865 R58 2.90287 -0.00108 -0.00359 -0.00305 -0.00664 2.89623 R59 2.07546 0.00038 0.00095 0.00096 0.00191 2.07737 R60 2.29976 -0.00043 -0.00272 -0.00486 -0.00758 2.29217 R61 2.50638 0.02047 0.01244 0.02289 0.03532 2.54170 R62 1.81941 0.01322 0.01024 0.01462 0.02486 1.84427 R63 1.92722 -0.00035 -0.00026 -0.00023 -0.00049 1.92673 R64 1.92943 -0.00016 -0.00008 -0.00008 -0.00016 1.92927 R65 2.91116 -0.00041 -0.00124 -0.00127 -0.00250 2.90866 R66 2.07015 0.00002 0.00001 -0.00105 -0.00104 2.06911 R67 2.07240 0.00019 0.00031 0.00048 0.00079 2.07319 R68 2.85193 0.00517 0.00854 0.00916 0.01770 2.86963 R69 2.07484 0.00022 0.00021 -0.00052 -0.00031 2.07453 R70 2.06502 0.00006 -0.00020 0.00069 0.00049 2.06551 R71 2.32702 0.00408 -0.00016 0.00237 0.00221 2.32924 A1 1.89179 0.00027 0.00099 0.00447 0.00544 1.89722 A2 1.89673 0.00037 0.00176 0.00438 0.00611 1.90284 A3 1.86221 -0.00011 0.00034 -0.00055 -0.00027 1.86194 A4 1.84069 -0.00041 -0.00459 -0.00355 -0.00808 1.83261 A5 1.91070 0.00030 0.00073 0.00349 0.00397 1.91467 A6 1.95565 0.00080 0.00847 0.00851 0.01679 1.97244 A7 2.01970 -0.00039 -0.00210 -0.00403 -0.00615 2.01354 A8 1.84037 -0.00044 -0.00430 -0.00693 -0.01108 1.82929 A9 1.89689 0.00016 0.00239 0.00256 0.00461 1.90150 A10 2.13616 -0.00046 0.00525 0.00414 0.00934 2.14550 A11 2.02368 -0.00458 -0.01048 -0.01013 -0.02066 2.00301 A12 2.12291 0.00505 0.00532 0.00509 0.01036 2.13326 A13 1.86968 -0.00254 -0.02667 -0.00730 -0.03397 1.83571 A14 1.98846 -0.00087 -0.00281 -0.00155 -0.00436 1.98410 A15 1.88349 0.00021 -0.00022 -0.00061 -0.00082 1.88267 A16 1.89907 0.00019 0.00043 -0.00099 -0.00055 1.89853 A17 1.88880 0.00040 0.00171 0.00123 0.00292 1.89172 A18 1.93579 0.00026 0.00057 0.00287 0.00342 1.93921 A19 1.86341 -0.00016 0.00053 -0.00100 -0.00049 1.86291 A20 1.94415 0.00045 -0.00211 0.00355 0.00143 1.94558 A21 1.91912 0.00034 0.00318 -0.00024 0.00286 1.92198 A22 1.92365 -0.00055 -0.00128 0.00163 0.00033 1.92397 A23 1.87176 -0.00076 -0.00578 -0.00640 -0.01216 1.85960 A24 1.92318 0.00017 0.00233 -0.00387 -0.00153 1.92166 A25 1.88022 0.00035 0.00386 0.00519 0.00903 1.88925 A26 2.13978 0.00178 0.00576 0.00639 0.01211 2.15189 A27 2.00996 -0.00185 -0.00606 -0.00400 -0.01009 1.99987 A28 2.13272 0.00006 0.00025 -0.00177 -0.00156 2.13116 A29 2.13706 -0.00243 -0.01161 -0.01337 -0.02587 2.11119 A30 2.07579 0.00185 0.00624 0.00469 0.01003 2.08582 A31 2.06886 0.00054 0.00570 0.00599 0.01079 2.07965 A32 1.88698 -0.01161 -0.00226 -0.01344 -0.01607 1.87091 A33 1.90635 -0.00663 0.00290 0.00429 0.00723 1.91358 A34 1.85649 0.00297 -0.01107 -0.01254 -0.02369 1.83280 A35 2.04614 0.02327 0.00556 0.02455 0.03004 2.07618 A36 1.86622 -0.00291 0.00182 -0.00152 -0.00008 1.86614 A37 1.89264 -0.00644 0.00125 -0.00487 -0.00353 1.88911 A38 2.09322 -0.01135 0.00144 -0.00427 -0.00300 2.09022 A39 2.05038 0.01941 -0.00279 0.00277 -0.00019 2.05019 A40 2.13952 -0.00808 0.00142 0.00113 0.00238 2.14190 A41 1.95354 0.02032 0.00072 0.01098 0.01149 1.96504 A42 1.88607 -0.00656 -0.00687 -0.01025 -0.01716 1.86891 A43 1.92997 -0.00328 0.00370 0.00792 0.01150 1.94147 A44 1.88080 -0.00968 -0.00337 -0.01478 -0.01829 1.86251 A45 1.91594 -0.00353 0.00305 0.00846 0.01130 1.92724 A46 1.89576 0.00210 0.00254 -0.00370 -0.00104 1.89472 A47 1.78981 0.00019 0.00351 0.00586 0.00937 1.79919 A48 2.13033 -0.00496 -0.01689 -0.01383 -0.03126 2.09907 A49 2.09129 0.00467 0.00841 0.00779 0.01566 2.10696 A50 2.06038 0.00026 0.00870 0.00471 0.01288 2.07326 A51 1.95578 0.00350 0.00693 0.01091 0.01773 1.97351 A52 1.94947 0.00031 0.00722 0.00166 0.00880 1.95827 A53 1.86268 -0.00166 -0.01234 -0.00890 -0.02103 1.84165 A54 1.88765 -0.00227 -0.00411 -0.00263 -0.00717 1.88048 A55 1.91202 -0.00045 0.00059 -0.00598 -0.00519 1.90683 A56 1.89529 0.00054 0.00166 0.00467 0.00645 1.90174 A57 2.16829 -0.00031 0.00564 0.00594 0.01157 2.17987 A58 1.97715 -0.00388 -0.01058 -0.01126 -0.02185 1.95531 A59 2.13772 0.00419 0.00491 0.00539 0.01029 2.14801 A60 1.87353 -0.00294 -0.02556 -0.00803 -0.03360 1.83994 A61 2.15218 -0.00418 -0.00968 -0.01713 -0.02687 2.12531 A62 2.06184 0.00306 0.00470 0.01727 0.02192 2.08376 A63 2.06661 0.00113 0.00487 0.00136 0.00617 2.07278 A64 1.93128 0.00243 -0.00013 0.01234 0.01221 1.94349 A65 1.92202 -0.00015 0.00261 -0.00134 0.00129 1.92331 A66 1.89849 -0.00113 -0.00647 -0.00661 -0.01305 1.88544 A67 1.90910 -0.00105 0.00140 -0.00969 -0.00834 1.90076 A68 1.90292 -0.00074 -0.00107 -0.00069 -0.00175 1.90117 A69 1.89962 0.00060 0.00371 0.00597 0.00971 1.90933 A70 2.18310 0.00080 0.00743 0.00895 0.01637 2.19947 A71 1.96141 -0.00522 -0.01302 -0.01444 -0.02746 1.93395 A72 2.13854 0.00442 0.00565 0.00520 0.01084 2.14939 A73 1.88445 -0.00263 -0.02363 -0.01073 -0.03437 1.85008 A74 2.16067 0.00252 0.00471 0.00890 0.01356 2.17423 A75 1.98415 -0.00035 -0.00794 -0.00412 -0.01212 1.97204 A76 2.13828 -0.00217 0.00328 -0.00476 -0.00153 2.13675 A77 1.93093 0.00497 0.00583 0.01992 0.02586 1.95679 A78 1.93290 -0.00454 -0.00827 -0.01597 -0.02424 1.90866 A79 1.87336 0.00046 0.00248 -0.00473 -0.00200 1.87136 A80 1.94995 -0.00078 0.00567 -0.00771 -0.00183 1.94811 A81 1.85582 -0.00136 -0.01243 0.00224 -0.01022 1.84560 A82 1.91776 0.00146 0.00620 0.00719 0.01341 1.93117 A83 2.14197 -0.00030 -0.01078 -0.00474 -0.01557 2.12640 A84 2.06147 -0.00019 0.00508 0.00464 0.00967 2.07114 A85 2.07659 0.00054 0.00565 0.00157 0.00717 2.08376 A86 1.91645 -0.00053 -0.00573 -0.00044 -0.00617 1.91028 A87 1.89996 -0.00044 -0.00047 -0.00093 -0.00136 1.89860 A88 1.93455 0.00022 0.00171 0.00002 0.00169 1.93625 A89 1.91956 0.00047 0.00577 0.00095 0.00673 1.92629 A90 1.91365 0.00030 -0.00094 0.00124 0.00027 1.91392 A91 1.87931 -0.00001 -0.00010 -0.00085 -0.00096 1.87835 A92 1.78388 0.00014 0.00393 0.00266 0.00659 1.79047 A93 1.93083 0.00055 0.00111 0.00365 0.00475 1.93558 A94 2.00188 -0.00043 -0.00082 -0.00121 -0.00208 1.99981 A95 1.83582 -0.00017 -0.00317 -0.00633 -0.00948 1.82634 A96 1.93077 -0.00005 0.00190 0.00245 0.00433 1.93510 A97 1.85506 -0.00015 -0.00134 -0.00057 -0.00193 1.85313 A98 1.90112 0.00026 0.00209 0.00156 0.00362 1.90473 A99 2.13623 -0.00036 0.00498 0.00369 0.00855 2.14478 A100 2.02035 -0.00443 -0.01061 -0.01026 -0.02099 1.99936 A101 2.12613 0.00480 0.00572 0.00518 0.01080 2.13692 A102 1.87721 -0.00252 -0.02594 -0.00806 -0.03399 1.84322 A103 1.89302 -0.00002 0.00051 0.00238 0.00289 1.89591 A104 1.90369 0.00066 0.00138 0.00347 0.00485 1.90854 A105 1.85537 -0.00035 -0.00228 -0.00061 -0.00290 1.85247 A106 1.95972 -0.00128 -0.00490 -0.00372 -0.00862 1.95111 A107 1.90853 0.00026 0.00167 0.00248 0.00420 1.91273 A108 1.91081 0.00053 0.00106 0.00072 0.00172 1.91252 A109 1.92131 0.00067 0.00405 0.00184 0.00593 1.92724 A110 1.90190 0.00015 0.00004 -0.00119 -0.00118 1.90072 A111 1.85880 -0.00026 -0.00177 0.00006 -0.00172 1.85708 A112 1.95131 -0.00153 -0.00078 -0.01004 -0.01088 1.94044 A113 1.92375 0.00029 0.00281 0.00122 0.00404 1.92779 A114 1.90120 -0.00010 -0.00259 -0.00097 -0.00365 1.89755 A115 1.94049 0.00064 0.00078 -0.00023 0.00057 1.94106 A116 1.87138 0.00071 -0.00377 0.00689 0.00300 1.87439 A117 1.87286 0.00004 0.00358 0.00384 0.00744 1.88031 A118 2.03560 -0.00106 -0.00428 -0.00403 -0.00851 2.02709 A119 2.12086 0.00012 -0.00047 -0.00139 -0.00205 2.11880 A120 2.12670 0.00094 0.00484 0.00566 0.01030 2.13699 D1 -0.97433 0.00016 0.00744 0.01501 0.02254 -0.95179 D2 3.12493 0.00072 0.01252 0.02006 0.03271 -3.12554 D3 1.01913 -0.00020 0.00410 0.00892 0.01286 1.03199 D4 -2.99181 -0.00006 0.00564 0.01094 0.01663 -2.97517 D5 1.10745 0.00051 0.01072 0.01599 0.02681 1.13426 D6 -0.99834 -0.00042 0.00230 0.00485 0.00695 -0.99140 D7 1.13622 0.00012 0.00373 -0.03516 -0.03144 1.10478 D8 -1.97379 -0.00028 -0.00384 -0.00331 -0.00716 -1.98095 D9 -3.03257 -0.00005 -0.00019 -0.03579 -0.03597 -3.06854 D10 0.14060 -0.00045 -0.00777 -0.00394 -0.01169 0.12891 D11 -0.93587 -0.00040 -0.00168 -0.03995 -0.04164 -0.97752 D12 2.23730 -0.00080 -0.00926 -0.00810 -0.01737 2.21994 D13 -2.97608 -0.00077 -0.00063 0.01908 0.01842 -2.95766 D14 -0.87824 -0.00066 -0.00042 0.01922 0.01878 -0.85946 D15 1.13746 -0.00064 0.00030 0.01720 0.01748 1.15494 D16 1.23080 -0.00019 0.00627 0.02377 0.03004 1.26084 D17 -2.95455 -0.00008 0.00648 0.02391 0.03040 -2.92415 D18 -0.93885 -0.00006 0.00720 0.02190 0.02910 -0.90975 D19 -0.83491 0.00051 0.01141 0.03339 0.04482 -0.79009 D20 1.26293 0.00062 0.01162 0.03353 0.04518 1.30811 D21 -3.00456 0.00064 0.01235 0.03152 0.04388 -2.96068 D22 3.11638 -0.00002 -0.00055 -0.02148 -0.02203 3.09435 D23 0.00611 -0.00030 -0.00806 0.01012 0.00207 0.00818 D24 -3.13822 -0.00012 -0.00692 0.01812 0.01118 -3.12704 D25 1.07241 0.00033 -0.00044 0.02400 0.02358 1.09599 D26 -0.99786 0.00002 -0.00630 0.01676 0.01045 -0.98741 D27 1.05011 -0.00012 -0.00606 0.01901 0.01295 1.06307 D28 -1.02244 0.00033 0.00042 0.02490 0.02535 -0.99709 D29 -3.09271 0.00003 -0.00543 0.01766 0.01222 -3.08049 D30 -0.98844 -0.00032 -0.00799 0.01788 0.00987 -0.97857 D31 -3.06099 0.00013 -0.00152 0.02377 0.02227 -3.03872 D32 1.15193 -0.00017 -0.00737 0.01653 0.00914 1.16107 D33 -1.72061 0.00015 0.00259 0.01549 0.01801 -1.70261 D34 1.38077 -0.00005 0.00120 0.03274 0.03394 1.41470 D35 0.38006 0.00035 0.00142 0.01322 0.01464 0.39470 D36 -2.80175 0.00015 0.00002 0.03047 0.03057 -2.77118 D37 2.42194 0.00042 0.00403 0.01369 0.01768 2.43962 D38 -0.75986 0.00022 0.00264 0.03093 0.03360 -0.72626 D39 -3.07271 -0.00202 -0.03376 -0.09349 -0.12717 3.08331 D40 0.12806 -0.00110 -0.02327 -0.03954 -0.06278 0.06528 D41 0.02885 -0.00217 -0.03495 -0.07611 -0.11110 -0.08225 D42 -3.05357 -0.00125 -0.02446 -0.02217 -0.04671 -3.10028 D43 -2.38398 0.00781 0.00314 0.00905 0.01197 -2.37201 D44 1.65450 -0.00886 -0.00418 -0.01556 -0.01979 1.63471 D45 -0.38484 0.00044 -0.00152 -0.00525 -0.00655 -0.39140 D46 0.69866 0.00693 -0.00730 -0.04473 -0.05221 0.64645 D47 -1.54604 -0.00974 -0.01461 -0.06934 -0.08397 -1.63002 D48 2.69780 -0.00044 -0.01196 -0.05903 -0.07074 2.62706 D49 0.88691 -0.00074 -0.00537 -0.05502 -0.06030 0.82661 D50 -2.24302 0.00152 -0.00837 -0.02011 -0.02843 -2.27145 D51 3.04975 -0.00219 0.00067 -0.04236 -0.04177 3.00798 D52 -0.08018 0.00007 -0.00232 -0.00745 -0.00990 -0.09008 D53 -1.10581 0.00284 0.00770 -0.03330 -0.02554 -1.13134 D54 2.04745 0.00510 0.00471 0.00161 0.00633 2.05378 D55 3.14010 0.00700 0.05648 0.22126 0.27783 -2.86526 D56 -1.07481 0.00292 0.04804 0.20306 0.25126 -0.82356 D57 0.99798 -0.00041 0.04917 0.19692 0.24611 1.24409 D58 0.98710 0.01074 0.05305 0.21728 0.27022 1.25732 D59 3.05537 0.00665 0.04461 0.19908 0.24365 -2.98416 D60 -1.15501 0.00333 0.04574 0.19294 0.23850 -0.91652 D61 -1.12679 0.00346 0.04564 0.20601 0.25167 -0.87512 D62 0.94149 -0.00063 0.03720 0.18781 0.22510 1.16658 D63 3.01428 -0.00395 0.03833 0.18167 0.21995 -3.04895 D64 3.03927 0.00107 0.03852 0.05759 0.09608 3.13535 D65 -0.15567 0.00040 0.02559 0.02783 0.05339 -0.10228 D66 -0.09033 0.00341 0.03545 0.09353 0.12901 0.03868 D67 2.99792 0.00274 0.02253 0.06377 0.08632 3.08423 D68 3.07121 -0.00471 -0.05254 0.05851 0.00592 3.07713 D69 0.99980 -0.00241 -0.04219 0.07404 0.03182 1.03163 D70 -1.06191 0.00263 -0.04491 0.08233 0.03749 -1.02442 D71 1.59043 -0.00316 0.37264 -0.41166 -0.03902 1.55141 D72 -2.12556 -0.00034 0.00013 0.01267 0.01309 -2.11247 D73 2.03641 -0.00013 -0.00387 0.00707 0.00298 2.03939 D74 -0.03258 0.00007 -0.00267 0.00597 0.00331 -0.02928 D75 1.06847 0.00019 0.01278 0.04182 0.05485 1.12332 D76 -1.05274 0.00040 0.00878 0.03622 0.04474 -1.00800 D77 -3.12173 0.00060 0.00999 0.03512 0.04507 -3.07667 D78 -2.22284 -0.00117 -0.01948 -0.04177 -0.06121 -2.28404 D79 0.92463 -0.00096 -0.01210 -0.05480 -0.06686 0.85777 D80 -0.06650 -0.00006 -0.00888 -0.03430 -0.04325 -0.10975 D81 3.08096 0.00015 -0.00151 -0.04733 -0.04890 3.03206 D82 1.99643 -0.00098 -0.00896 -0.03358 -0.04253 1.95391 D83 -1.13929 -0.00077 -0.00159 -0.04661 -0.04817 -1.18747 D84 -3.13748 -0.00027 -0.00602 -0.00402 -0.01003 3.13568 D85 0.00987 -0.00005 0.00123 -0.01679 -0.01556 -0.00570 D86 2.02621 -0.00007 -0.00762 0.00926 0.00166 2.02786 D87 -2.14417 0.00011 -0.00430 0.00431 0.00008 -2.14409 D88 -0.06378 0.00007 -0.00208 0.00677 0.00471 -0.05907 D89 -1.03734 -0.00028 -0.00647 -0.01374 -0.02026 -1.05760 D90 1.07547 -0.00010 -0.00315 -0.01869 -0.02184 1.05363 D91 -3.12733 -0.00014 -0.00093 -0.01623 -0.01721 3.13864 D92 0.18814 -0.00207 -0.02251 -0.08134 -0.10375 0.08439 D93 -2.96707 -0.00201 -0.02941 -0.08018 -0.10959 -3.07665 D94 -3.03170 -0.00177 -0.02367 -0.05761 -0.08129 -3.11299 D95 0.09628 -0.00171 -0.03058 -0.05645 -0.08712 0.00916 D96 -2.03077 -0.00016 -0.00831 -0.02372 -0.03204 -2.06280 D97 1.09380 0.00011 -0.00090 -0.04304 -0.04396 1.04985 D98 2.13197 -0.00085 -0.01237 -0.02361 -0.03596 2.09600 D99 -1.02665 -0.00057 -0.00496 -0.04294 -0.04788 -1.07453 D100 0.05656 -0.00052 -0.01705 -0.02474 -0.04179 0.01477 D101 -3.10206 -0.00025 -0.00964 -0.04406 -0.05371 3.12742 D102 -3.11495 0.00010 -0.00062 0.01454 0.01391 -3.10104 D103 0.01012 0.00033 0.00662 -0.00416 0.00248 0.01259 D104 1.05233 0.00111 0.00401 0.06707 0.07121 1.12355 D105 -3.05893 0.00042 0.00989 0.06000 0.06967 -2.98926 D106 -0.96549 -0.00015 0.01426 0.05659 0.07085 -0.89464 D107 -2.10267 0.00121 -0.00287 0.06834 0.06565 -2.03702 D108 0.06925 0.00052 0.00300 0.06127 0.06411 0.13336 D109 2.16269 -0.00005 0.00738 0.05785 0.06529 2.22798 D110 -1.51003 -0.00145 0.01668 0.07283 0.08966 -1.42037 D111 1.54540 -0.00076 0.01624 0.09308 0.10948 1.65488 D112 2.61100 0.00136 0.01919 0.08448 0.10353 2.71453 D113 -0.61676 0.00204 0.01875 0.10473 0.12335 -0.49341 D114 0.51872 0.00088 0.01600 0.07870 0.09468 0.61340 D115 -2.70905 0.00157 0.01557 0.09895 0.11450 -2.59455 D116 3.09462 -0.00146 0.01851 0.00038 0.01883 3.11345 D117 0.99231 -0.00144 0.01518 0.00006 0.01518 1.00749 D118 -1.07160 -0.00129 0.01457 0.00166 0.01618 -1.05542 D119 -1.02752 0.00109 0.02433 0.00892 0.03323 -0.99429 D120 -3.12983 0.00111 0.02101 0.00860 0.02957 -3.10025 D121 1.08944 0.00126 0.02040 0.01020 0.03058 1.12002 D122 1.02796 -0.00014 0.01635 0.01155 0.02798 1.05593 D123 -1.07436 -0.00013 0.01302 0.01123 0.02432 -1.05003 D124 -3.13827 0.00002 0.01242 0.01283 0.02533 -3.11294 D125 3.11201 0.00283 0.04343 0.13028 0.17359 -2.99759 D126 -0.02126 0.00194 0.04130 0.09829 0.13970 0.11844 D127 0.05730 0.00218 0.04391 0.10973 0.15352 0.21082 D128 -3.07597 0.00129 0.04178 0.07773 0.11963 -2.95634 D129 3.07724 0.00069 0.01056 -0.00079 0.00983 3.08707 D130 -1.11556 0.00012 0.01014 -0.00163 0.00847 -1.10709 D131 0.94777 0.00057 0.01288 -0.00134 0.01153 0.95929 D132 0.93486 -0.00014 0.00036 -0.05629 -0.05592 0.87893 D133 -2.17403 -0.00058 -0.01145 -0.00878 -0.02025 -2.19428 D134 3.13352 -0.00008 0.00320 -0.05085 -0.04767 3.08585 D135 0.02463 -0.00053 -0.00862 -0.00334 -0.01199 0.01264 D136 -1.06132 -0.00013 0.00310 -0.05394 -0.05080 -1.11212 D137 2.11298 -0.00057 -0.00871 -0.00643 -0.01512 2.09785 D138 -0.89791 -0.00001 0.00462 -0.00118 0.00345 -0.89446 D139 1.11584 -0.00009 0.00292 0.00124 0.00418 1.12002 D140 -3.13585 0.00017 0.00344 -0.00431 -0.00091 -3.13675 D141 -1.12209 0.00009 0.00174 -0.00190 -0.00018 -1.12227 D142 1.08611 -0.00002 0.00072 -0.00715 -0.00642 1.07969 D143 3.09986 -0.00010 -0.00098 -0.00473 -0.00569 3.09417 D144 3.04345 -0.00005 -0.00818 -0.00529 -0.01348 3.02997 D145 0.90550 -0.00022 -0.01129 -0.00687 -0.01815 0.88735 D146 -1.12486 -0.00035 -0.01069 -0.00876 -0.01946 -1.14432 D147 -1.04104 0.00031 -0.00576 0.00077 -0.00501 -1.04605 D148 3.10419 0.00015 -0.00887 -0.00081 -0.00969 3.09451 D149 1.07383 0.00002 -0.00827 -0.00270 -0.01099 1.06284 D150 0.99186 0.00025 -0.00512 0.00240 -0.00270 0.98915 D151 -1.14609 0.00009 -0.00822 0.00082 -0.00738 -1.15347 D152 3.10673 -0.00004 -0.00763 -0.00108 -0.00868 3.09805 D153 3.12196 0.00019 0.00469 -0.02232 -0.01765 3.10431 D154 0.01286 -0.00014 -0.00704 0.02491 0.01789 0.03075 D155 3.01362 -0.00001 -0.01302 0.01213 -0.00083 3.01280 D156 -1.10186 -0.00006 -0.01048 0.00553 -0.00493 -1.10678 D157 0.94864 0.00010 -0.00604 0.01032 0.00427 0.95291 D158 -1.13886 -0.00009 -0.01127 0.01406 0.00281 -1.13605 D159 1.02884 -0.00014 -0.00873 0.00746 -0.00129 1.02755 D160 3.07934 0.00002 -0.00429 0.01224 0.00791 3.08725 D161 0.89364 0.00006 -0.01110 0.01448 0.00340 0.89705 D162 3.06135 0.00001 -0.00856 0.00788 -0.00069 3.06065 D163 -1.17134 0.00017 -0.00412 0.01267 0.00851 -1.16284 D164 1.78091 0.00017 0.01164 0.02231 0.03386 1.81477 D165 -1.36904 0.00106 0.01362 0.05439 0.06808 -1.30097 D166 -0.37739 0.00044 0.00795 0.02825 0.03612 -0.34127 D167 2.75585 0.00133 0.00994 0.06032 0.07033 2.82617 D168 -2.41960 -0.00038 0.00543 0.01966 0.02503 -2.39457 D169 0.71363 0.00051 0.00741 0.05174 0.05924 0.77288 Item Value Threshold Converged? Maximum Force 0.023274 0.002500 NO RMS Force 0.004357 0.001667 NO Maximum Displacement 2.930917 0.010000 NO RMS Displacement 0.538298 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.409962 -3.272895 3.649912 2 6 0 6.948211 -2.790253 2.365651 3 6 0 7.811454 -1.581107 2.727667 4 8 0 8.800383 -1.662429 3.422380 5 8 0 7.350637 -0.401839 2.269853 6 6 0 5.796569 -2.507650 1.396743 7 6 0 6.255843 -2.245453 -0.051118 8 6 0 5.074308 -1.950552 -0.966155 9 8 0 4.550387 -2.795282 -1.680399 10 7 0 4.615612 -0.658251 -0.907936 11 6 0 3.540650 -0.206695 -1.775276 12 6 0 3.948914 1.177891 -2.325619 13 8 0 5.071867 1.343111 -2.781005 14 6 0 2.187105 -0.351578 -1.043487 15 16 0 0.736580 -0.252596 -2.199850 16 7 0 3.034755 2.188844 -2.229483 17 6 0 3.357156 3.514619 -2.719583 18 6 0 3.273704 4.585893 -1.641334 19 8 0 2.685653 5.636726 -1.754038 20 8 0 3.938823 4.231722 -0.524528 21 7 0 -3.881290 2.432978 2.008396 22 6 0 -4.400390 3.666962 2.576501 23 6 0 -5.874177 3.856714 2.238188 24 8 0 -6.344381 4.765693 1.596558 25 8 0 -6.612130 2.839178 2.725194 26 6 0 -2.899778 2.435548 1.060450 27 8 0 -2.315692 3.436637 0.668502 28 6 0 -2.565418 1.018779 0.532198 29 7 0 -3.693694 0.413656 -0.171246 30 6 0 -1.323403 1.088648 -0.352211 31 16 0 -0.893628 -0.608260 -0.944796 32 6 0 -6.608712 -3.250587 -0.978619 33 6 0 -6.371568 -4.764374 -1.064207 34 8 0 -7.179944 -5.531642 -1.542862 35 8 0 -5.229840 -5.184581 -0.490675 36 7 0 -7.918725 -2.957967 -0.378362 37 6 0 -5.496527 -2.470142 -0.269487 38 6 0 -5.719790 -0.949781 -0.357709 39 6 0 -4.715727 -0.197289 0.497619 40 8 0 -4.793124 -0.157245 1.727114 41 1 0 7.187334 -3.441388 4.287523 42 1 0 5.953031 -4.171587 3.501848 43 1 0 7.647048 -3.505320 1.893825 44 1 0 7.973313 0.266547 2.613317 45 1 0 5.133809 -3.383033 1.396712 46 1 0 5.209814 -1.668120 1.782259 47 1 0 6.749429 -3.133819 -0.456090 48 1 0 6.969301 -1.414504 -0.077738 49 1 0 5.099912 0.016402 -0.331998 50 1 0 3.548597 -0.901886 -2.622753 51 1 0 2.167547 -1.348390 -0.600165 52 1 0 2.088173 0.388335 -0.242121 53 1 0 2.098080 2.008147 -1.893828 54 1 0 2.706469 3.820019 -3.543949 55 1 0 4.387102 3.449453 -3.084740 56 1 0 3.828080 4.979469 0.091309 57 1 0 -4.290411 1.544911 2.286463 58 1 0 -4.284125 3.660040 3.667411 59 1 0 -3.831969 4.496363 2.157354 60 1 0 -7.528290 3.010505 2.438894 61 1 0 -2.382847 0.381450 1.405486 62 1 0 -3.742006 0.502291 -1.176991 63 1 0 -0.501453 1.507053 0.229300 64 1 0 -1.490746 1.746484 -1.209805 65 1 0 -6.670445 -2.919398 -2.025019 66 1 0 -5.228520 -6.155573 -0.588897 67 1 0 -8.630420 -3.496570 -0.871256 68 1 0 -7.930048 -3.289425 0.587193 69 1 0 -4.526732 -2.739542 -0.700518 70 1 0 -5.458058 -2.763009 0.787085 71 1 0 -5.680236 -0.616234 -1.402856 72 1 0 -6.715961 -0.718502 0.028096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0727328 0.0287994 0.0246515 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4894.0193682229 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.05484476 A.U. after 15 cycles Convg = 0.4858D-08 -V/T = 2.0073 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010722243 RMS 0.001825798 Step number 7 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.59D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00239 0.00547 0.00732 0.00734 Eigenvalues --- 0.01183 0.01294 0.01365 0.01380 0.01406 Eigenvalues --- 0.01424 0.01444 0.01462 0.01642 0.01758 Eigenvalues --- 0.01776 0.01796 0.01954 0.02003 0.02032 Eigenvalues --- 0.02039 0.02050 0.02059 0.02073 0.02113 Eigenvalues --- 0.02177 0.02225 0.02250 0.02306 0.02613 Eigenvalues --- 0.02755 0.02982 0.03052 0.03265 0.03333 Eigenvalues --- 0.03490 0.03967 0.03972 0.03978 0.03981 Eigenvalues --- 0.04050 0.04084 0.04395 0.04405 0.04533 Eigenvalues --- 0.04539 0.04692 0.04698 0.04731 0.04751 Eigenvalues --- 0.04791 0.04846 0.04901 0.05116 0.05235 Eigenvalues --- 0.05445 0.05553 0.05622 0.05721 0.05743 Eigenvalues --- 0.05816 0.05854 0.07042 0.07110 0.07117 Eigenvalues --- 0.07154 0.07176 0.07722 0.08138 0.08434 Eigenvalues --- 0.09405 0.09508 0.10103 0.10367 0.10945 Eigenvalues --- 0.11328 0.12078 0.12297 0.12782 0.12820 Eigenvalues --- 0.13292 0.13549 0.13608 0.13879 0.15813 Eigenvalues --- 0.15924 0.15968 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16002 0.16005 Eigenvalues --- 0.16592 0.17269 0.17423 0.18215 0.18230 Eigenvalues --- 0.18981 0.19105 0.19277 0.20085 0.21372 Eigenvalues --- 0.21897 0.21940 0.21972 0.21982 0.21997 Eigenvalues --- 0.22014 0.22034 0.22085 0.22114 0.22638 Eigenvalues --- 0.23542 0.24523 0.24973 0.24981 0.24988 Eigenvalues --- 0.24994 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25011 0.25028 Eigenvalues --- 0.25187 0.25218 0.25356 0.25653 0.26641 Eigenvalues --- 0.26926 0.27090 0.27136 0.27176 0.27245 Eigenvalues --- 0.27624 0.27823 0.34117 0.34194 0.34211 Eigenvalues --- 0.34222 0.34257 0.34278 0.34299 0.34301 Eigenvalues --- 0.34307 0.34349 0.34364 0.34369 0.34388 Eigenvalues --- 0.34459 0.34462 0.34462 0.34491 0.34509 Eigenvalues --- 0.34644 0.34704 0.35211 0.35452 0.35513 Eigenvalues --- 0.36030 0.37468 0.37753 0.38193 0.38367 Eigenvalues --- 0.38543 0.38840 0.43932 0.43933 0.43994 Eigenvalues --- 0.44003 0.44673 0.45170 0.46540 0.47253 Eigenvalues --- 0.48111 0.60668 0.60849 0.61227 0.62507 Eigenvalues --- 0.65342 0.66234 0.67147 0.67529 0.71316 Eigenvalues --- 0.76631 0.76875 0.76910 0.84215 0.91986 Eigenvalues --- 0.92175 0.92334 0.93412 0.93560 0.93826 Eigenvalues --- 0.94055 0.94089 0.94184 0.94422 1.00948 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.77125 0.18088 0.26681 -0.21894 Cosine: 0.986 > 0.710 Length: 0.903 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.38218049 RMS(Int)= 0.01878786 Iteration 2 RMS(Cart)= 0.23677154 RMS(Int)= 0.00453237 Iteration 3 RMS(Cart)= 0.01379762 RMS(Int)= 0.00022700 Iteration 4 RMS(Cart)= 0.00003488 RMS(Int)= 0.00022677 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78501 -0.00098 0.00039 -0.00358 -0.00319 2.78182 R2 1.92645 -0.00012 -0.00001 -0.00045 -0.00045 1.92600 R3 1.92563 0.00001 0.00001 -0.00026 -0.00025 1.92538 R4 2.88966 0.00072 -0.00134 0.01138 0.01004 2.89970 R5 2.89377 0.00050 -0.00014 -0.00067 -0.00080 2.89296 R6 2.08925 0.00005 -0.00006 0.00139 0.00134 2.09059 R7 2.28900 0.00108 0.00050 -0.00275 -0.00226 2.28675 R8 2.54420 0.00658 -0.00268 0.02064 0.01796 2.56216 R9 1.84423 0.00127 -0.00119 0.01048 0.00929 1.85352 R10 2.91287 -0.00021 -0.00037 -0.00136 -0.00172 2.91114 R11 2.07487 -0.00013 0.00003 -0.00010 -0.00007 2.07480 R12 2.06812 -0.00004 0.00002 -0.00029 -0.00026 2.06785 R13 2.87852 0.00048 -0.00112 0.00939 0.00827 2.88679 R14 2.06735 -0.00006 -0.00008 0.00008 -0.00000 2.06735 R15 2.07027 0.00017 0.00031 -0.00035 -0.00004 2.07023 R16 2.31305 0.00069 0.00024 -0.00088 -0.00064 2.31241 R17 2.59370 0.00033 -0.00043 0.00630 0.00588 2.59958 R18 2.74611 0.00077 -0.00122 0.00750 0.00628 2.75239 R19 1.90985 -0.00004 -0.00027 0.00518 0.00492 1.91476 R20 2.91939 -0.00012 -0.00130 0.01248 0.01119 2.93058 R21 2.92058 -0.00138 -0.00089 -0.00084 -0.00172 2.91886 R22 2.07145 0.00054 -0.00005 0.00133 0.00128 2.07272 R23 2.31111 0.00046 0.00021 -0.00105 -0.00084 2.31027 R24 2.58206 0.00047 -0.00048 0.00584 0.00536 2.58741 R25 3.51052 -0.00074 -0.00152 0.00643 0.00491 3.51543 R26 2.06193 0.00002 0.00008 0.00014 0.00022 2.06215 R27 2.06961 0.00006 0.00021 -0.00059 -0.00038 2.06923 R28 3.94552 -0.00221 -0.00076 -0.00248 -0.00324 3.94228 R29 2.73966 0.00095 -0.00057 0.00667 0.00610 2.74576 R30 1.91103 -0.00031 -0.00005 0.00456 0.00451 1.91554 R31 2.87661 0.00015 -0.00060 0.00775 0.00715 2.88377 R32 2.06685 -0.00007 -0.00001 -0.00006 -0.00007 2.06678 R33 2.06869 0.00022 -0.00013 0.00092 0.00080 2.06948 R34 2.28552 0.00060 0.00030 -0.00271 -0.00241 2.28311 R35 2.54593 0.00621 -0.00258 0.02014 0.01756 2.56349 R36 1.84250 0.00134 -0.00114 0.01029 0.00916 1.85166 R37 2.74819 -0.00034 -0.00080 0.00548 0.00468 2.75287 R38 2.57861 -0.00447 0.00012 -0.00190 -0.00178 2.57683 R39 1.92099 0.00286 -0.00120 0.01169 0.01049 1.93148 R40 2.87990 0.00033 -0.00080 0.00880 0.00800 2.88790 R41 2.07324 0.00042 0.00022 0.00053 0.00075 2.07399 R42 2.05858 0.00005 -0.00005 -0.00007 -0.00013 2.05846 R43 2.28260 0.00187 0.00040 -0.00222 -0.00182 2.28078 R44 2.54737 0.00667 -0.00273 0.02104 0.01831 2.56568 R45 1.84253 0.00122 -0.00105 0.00992 0.00886 1.85139 R46 2.31209 0.00260 0.00018 0.00087 0.00105 2.31313 R47 2.92638 0.00730 -0.00203 0.02739 0.02536 2.95174 R48 2.76056 0.00483 -0.00199 0.01690 0.01492 2.77548 R49 2.88433 0.00097 0.00008 -0.00049 -0.00041 2.88392 R50 2.07195 0.00011 0.00024 -0.00039 -0.00016 2.07179 R51 2.58083 0.00258 0.00054 0.00617 0.00671 2.58755 R52 1.91013 0.00012 -0.00021 0.00535 0.00514 1.91527 R53 3.49235 0.00058 -0.00099 0.00687 0.00588 3.49822 R54 2.06042 0.00075 -0.00003 0.00141 0.00138 2.06181 R55 2.06683 -0.00050 0.00017 -0.00124 -0.00107 2.06576 R56 2.90005 0.00123 -0.00132 0.01267 0.01135 2.91140 R57 2.77865 -0.00135 0.00020 -0.00420 -0.00400 2.77465 R58 2.89623 0.00049 -0.00004 -0.00079 -0.00083 2.89540 R59 2.07737 0.00011 -0.00002 0.00092 0.00089 2.07826 R60 2.29217 0.00090 0.00053 -0.00290 -0.00237 2.28980 R61 2.54170 0.00645 -0.00259 0.02014 0.01755 2.55926 R62 1.84427 0.00136 -0.00119 0.01055 0.00936 1.85363 R63 1.92673 -0.00019 0.00000 -0.00050 -0.00050 1.92623 R64 1.92927 -0.00010 0.00000 -0.00024 -0.00024 1.92903 R65 2.90866 0.00040 0.00003 0.00027 0.00030 2.90896 R66 2.06911 0.00002 0.00023 -0.00054 -0.00031 2.06881 R67 2.07319 -0.00008 -0.00004 0.00011 0.00006 2.07325 R68 2.86963 -0.00047 -0.00032 0.00496 0.00464 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-0.00156 -0.01408 -0.09442 -0.10835 0.50505 D115 -2.59455 0.00061 -0.01870 -0.00742 -0.02610 -2.62064 D116 3.11345 -0.00159 0.00383 -0.04895 -0.04533 3.06813 D117 1.00749 -0.00127 0.00321 -0.04354 -0.04053 0.96696 D118 -1.05542 -0.00114 0.00273 -0.04176 -0.03922 -1.09464 D119 -0.99429 0.00114 0.00309 -0.04132 -0.03800 -1.03229 D120 -3.10025 0.00147 0.00247 -0.03591 -0.03321 -3.13346 D121 1.12002 0.00160 0.00199 -0.03412 -0.03190 1.08812 D122 1.05593 -0.00073 0.00090 -0.04948 -0.04862 1.00732 D123 -1.05003 -0.00041 0.00028 -0.04407 -0.04382 -1.09385 D124 -3.11294 -0.00028 -0.00020 -0.04228 -0.04251 3.12773 D125 -2.99759 -0.00089 -0.02007 0.07966 0.06019 -2.93740 D126 0.11844 -0.00311 -0.01339 -0.02062 -0.03443 0.08401 D127 0.21082 -0.00302 -0.01537 -0.00774 -0.02270 0.18812 D128 -2.95634 -0.00523 -0.00870 -0.10802 -0.11732 -3.07366 D129 3.08707 0.00006 0.00185 0.02341 0.02530 3.11237 D130 -1.10709 0.00023 0.00201 0.01945 0.02144 -1.08565 D131 0.95929 -0.00008 0.00247 0.01897 0.02142 0.98072 D132 0.87893 0.00096 0.01241 -0.00033 0.01207 0.89100 D133 -2.19428 -0.00136 -0.00023 -0.06764 -0.06786 -2.26214 D134 3.08585 0.00087 0.01179 -0.00132 0.01045 3.09630 D135 0.01264 -0.00145 -0.00085 -0.06862 -0.06947 -0.05683 D136 -1.11212 0.00078 0.01243 -0.00198 0.01045 -1.10167 D137 2.09785 -0.00154 -0.00021 -0.06928 -0.06947 2.02838 D138 -0.89446 -0.00018 0.00118 -0.00569 -0.00451 -0.89896 D139 1.12002 -0.00024 0.00031 -0.00547 -0.00515 1.11487 D140 -3.13675 0.00001 0.00164 -0.00324 -0.00160 -3.13835 D141 -1.12227 -0.00005 0.00077 -0.00301 -0.00225 -1.12452 D142 1.07969 0.00019 0.00172 -0.00424 -0.00252 1.07717 D143 3.09417 0.00013 0.00085 -0.00402 -0.00317 3.09100 D144 3.02997 0.00024 -0.00050 0.00812 0.00761 3.03759 D145 0.88735 0.00031 -0.00077 0.00902 0.00824 0.89559 D146 -1.14432 0.00025 -0.00023 0.00663 0.00639 -1.13792 D147 -1.04605 -0.00016 -0.00134 0.00623 0.00488 -1.04117 D148 3.09451 -0.00009 -0.00162 0.00713 0.00551 3.10002 D149 1.06284 -0.00015 -0.00108 0.00474 0.00366 1.06651 D150 0.98915 -0.00008 -0.00158 0.00820 0.00662 0.99578 D151 -1.15347 -0.00001 -0.00186 0.00910 0.00726 -1.14622 D152 3.09805 -0.00006 -0.00132 0.00671 0.00540 3.10345 D153 3.10431 0.00124 0.00577 0.03606 0.04185 -3.13703 D154 0.03075 -0.00104 -0.00681 -0.03085 -0.03768 -0.00693 D155 3.01280 0.00036 -0.00531 0.01067 0.00537 3.01817 D156 -1.10678 -0.00004 -0.00334 -0.00001 -0.00333 -1.11011 D157 0.95291 -0.00015 -0.00350 0.00244 -0.00107 0.95184 D158 -1.13605 0.00025 -0.00538 0.00959 0.00422 -1.13183 D159 1.02755 -0.00015 -0.00340 -0.00108 -0.00448 1.02307 D160 3.08725 -0.00025 -0.00356 0.00136 -0.00222 3.08503 D161 0.89705 0.00027 -0.00544 0.01090 0.00546 0.90251 D162 3.06065 -0.00013 -0.00346 0.00023 -0.00323 3.05742 D163 -1.16284 -0.00023 -0.00363 0.00267 -0.00097 -1.16381 D164 1.81477 -0.00080 -0.00257 -0.00941 -0.01159 1.80319 D165 -1.30097 0.00126 -0.00938 0.09152 0.08176 -1.21921 D166 -0.34127 -0.00030 -0.00462 0.00142 -0.00282 -0.34409 D167 2.82617 0.00175 -0.01143 0.10235 0.09053 2.91670 D168 -2.39457 -0.00088 -0.00323 -0.00848 -0.01132 -2.40589 D169 0.77288 0.00117 -0.01004 0.09245 0.08203 0.85490 Item Value Threshold Converged? Maximum Force 0.010722 0.002500 NO RMS Force 0.001826 0.001667 NO Maximum Displacement 2.426759 0.010000 NO RMS Displacement 0.599348 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.052674 -2.108381 4.540596 2 6 0 6.541855 -2.257069 3.160158 3 6 0 7.641835 -1.197060 3.015307 4 8 0 8.663791 -1.212828 3.663137 5 8 0 7.377998 -0.238452 2.093486 6 6 0 5.376005 -2.120686 2.177398 7 6 0 5.764015 -2.426652 0.718288 8 6 0 4.585212 -2.220198 -0.231154 9 8 0 3.854192 -3.126832 -0.606652 10 7 0 4.374306 -0.911892 -0.600255 11 6 0 3.367904 -0.570327 -1.596187 12 6 0 3.999525 0.487300 -2.538228 13 8 0 5.147969 0.337314 -2.929628 14 6 0 2.030470 -0.260588 -0.888296 15 16 0 0.583989 -0.240882 -2.057894 16 7 0 3.228126 1.561365 -2.893245 17 6 0 3.737849 2.558516 -3.819025 18 6 0 3.775367 3.969007 -3.237769 19 8 0 3.397536 4.963050 -3.811173 20 8 0 4.323311 3.987678 -1.996959 21 7 0 -3.832013 2.668538 2.214770 22 6 0 -4.156647 3.959784 2.805894 23 6 0 -5.607773 4.356819 2.537526 24 8 0 -5.981809 5.351364 1.965100 25 8 0 -6.455434 3.436082 3.063892 26 6 0 -2.906302 2.565653 1.218837 27 8 0 -2.273336 3.510470 0.766076 28 6 0 -2.676418 1.113142 0.692355 29 7 0 -3.826097 0.534986 -0.015540 30 6 0 -1.458587 1.154653 -0.226431 31 16 0 -1.044178 -0.558333 -0.792832 32 6 0 -6.448844 -3.235751 -1.170308 33 6 0 -6.090780 -4.719533 -1.379511 34 8 0 -6.823158 -5.503309 -1.943037 35 8 0 -4.877972 -5.073013 -0.891374 36 7 0 -7.781523 -3.100241 -0.569100 37 6 0 -5.407986 -2.436985 -0.379004 38 6 0 -5.754123 -0.937749 -0.333249 39 6 0 -4.806789 -0.197356 0.598315 40 8 0 -4.845124 -0.356970 1.820949 41 1 0 6.845340 -2.171865 5.178095 42 1 0 5.434752 -2.887933 4.760965 43 1 0 7.056240 -3.219662 2.979317 44 1 0 8.148537 0.367647 2.124493 45 1 0 4.587570 -2.820165 2.484903 46 1 0 4.956416 -1.114157 2.268236 47 1 0 6.063140 -3.474242 0.618791 48 1 0 6.605233 -1.796137 0.410115 49 1 0 5.018169 -0.194956 -0.287015 50 1 0 3.237590 -1.485447 -2.186633 51 1 0 1.854042 -1.071032 -0.179169 52 1 0 2.078299 0.682951 -0.334716 53 1 0 2.257353 1.612933 -2.606109 54 1 0 3.154263 2.600123 -4.743069 55 1 0 4.760041 2.243544 -4.053998 56 1 0 4.321688 4.929875 -1.727924 57 1 0 -4.337745 1.827205 2.499510 58 1 0 -3.996915 3.929700 3.891299 59 1 0 -3.501535 4.708136 2.361657 60 1 0 -7.358579 3.742735 2.839994 61 1 0 -2.483714 0.456342 1.548772 62 1 0 -3.881587 0.680011 -1.017091 63 1 0 -0.619766 1.579820 0.326764 64 1 0 -1.644836 1.796136 -1.091758 65 1 0 -6.525848 -2.820589 -2.185788 66 1 0 -4.779931 -6.027729 -1.094033 67 1 0 -8.444118 -3.645759 -1.118996 68 1 0 -7.776991 -3.516870 0.362797 69 1 0 -4.417499 -2.587407 -0.820387 70 1 0 -5.352501 -2.819407 0.647808 71 1 0 -5.732016 -0.508992 -1.343248 72 1 0 -6.768829 -0.823946 0.057436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0669140 0.0285779 0.0258515 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4868.1730886445 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.05481044 A.U. after 15 cycles Convg = 0.5274D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011246952 RMS 0.002004334 Step number 8 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.10D-03 RLast= 7.85D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00253 0.00549 0.00732 0.00734 Eigenvalues --- 0.01107 0.01260 0.01366 0.01382 0.01408 Eigenvalues --- 0.01424 0.01444 0.01461 0.01632 0.01757 Eigenvalues --- 0.01771 0.01798 0.01961 0.02020 0.02037 Eigenvalues --- 0.02044 0.02057 0.02070 0.02087 0.02173 Eigenvalues --- 0.02205 0.02231 0.02313 0.02551 0.02600 Eigenvalues --- 0.02736 0.02976 0.03051 0.03233 0.03387 Eigenvalues --- 0.03498 0.03967 0.03972 0.03978 0.03980 Eigenvalues --- 0.03987 0.04101 0.04403 0.04463 0.04512 Eigenvalues --- 0.04536 0.04729 0.04735 0.04754 0.04765 Eigenvalues --- 0.04823 0.04866 0.04992 0.05114 0.05436 Eigenvalues --- 0.05448 0.05571 0.05577 0.05705 0.05754 Eigenvalues --- 0.05810 0.05824 0.07039 0.07125 0.07144 Eigenvalues --- 0.07164 0.07244 0.07787 0.08127 0.08404 Eigenvalues --- 0.09306 0.09524 0.10154 0.10429 0.10973 Eigenvalues --- 0.11354 0.12069 0.12275 0.12722 0.12825 Eigenvalues --- 0.13324 0.13586 0.13625 0.13910 0.15857 Eigenvalues --- 0.15918 0.15935 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16828 0.17315 0.17958 0.18153 0.18221 Eigenvalues --- 0.19068 0.19313 0.19493 0.20106 0.21598 Eigenvalues --- 0.21897 0.21909 0.21935 0.21990 0.22006 Eigenvalues --- 0.22015 0.22039 0.22061 0.22144 0.23100 Eigenvalues --- 0.23534 0.24724 0.24891 0.24977 0.24985 Eigenvalues --- 0.24996 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25007 0.25042 Eigenvalues --- 0.25186 0.25219 0.25347 0.26482 0.26764 Eigenvalues --- 0.27088 0.27130 0.27159 0.27231 0.27299 Eigenvalues --- 0.27788 0.33178 0.34116 0.34195 0.34211 Eigenvalues --- 0.34224 0.34269 0.34284 0.34299 0.34301 Eigenvalues --- 0.34325 0.34358 0.34364 0.34375 0.34383 Eigenvalues --- 0.34459 0.34460 0.34462 0.34488 0.34512 Eigenvalues --- 0.34652 0.34705 0.35266 0.35453 0.35592 Eigenvalues --- 0.37202 0.37686 0.38022 0.38237 0.38532 Eigenvalues --- 0.38620 0.38827 0.43932 0.43933 0.43993 Eigenvalues --- 0.44003 0.44918 0.46508 0.46706 0.47247 Eigenvalues --- 0.47607 0.60806 0.60902 0.61323 0.62574 Eigenvalues --- 0.65564 0.66145 0.67225 0.67598 0.71179 Eigenvalues --- 0.76630 0.76875 0.76910 0.83700 0.91986 Eigenvalues --- 0.92178 0.92334 0.93414 0.93572 0.93937 Eigenvalues --- 0.94052 0.94085 0.94185 0.94431 1.01014 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.867 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.17394717 RMS(Int)= 0.00243745 Iteration 2 RMS(Cart)= 0.00964777 RMS(Int)= 0.00010747 Iteration 3 RMS(Cart)= 0.00001728 RMS(Int)= 0.00010739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78182 -0.00030 0.00000 -0.00045 -0.00045 2.78137 R2 1.92600 0.00006 0.00000 0.00004 0.00004 1.92604 R3 1.92538 0.00012 0.00000 0.00019 0.00019 1.92557 R4 2.89970 -0.00066 0.00000 -0.00307 -0.00307 2.89664 R5 2.89296 0.00135 0.00000 0.00371 0.00371 2.89667 R6 2.09059 -0.00033 0.00000 -0.00085 -0.00085 2.08973 R7 2.28675 0.00054 0.00000 0.00185 0.00185 2.28860 R8 2.56216 -0.00041 0.00000 -0.00249 -0.00249 2.55966 R9 1.85352 -0.00319 0.00000 -0.00424 -0.00424 1.84928 R10 2.91114 0.00077 0.00000 0.00165 0.00165 2.91279 R11 2.07480 -0.00011 0.00000 -0.00035 -0.00035 2.07444 R12 2.06785 0.00024 0.00000 0.00053 0.00053 2.06839 R13 2.88679 -0.00172 0.00000 -0.00410 -0.00410 2.88269 R14 2.06735 0.00012 0.00000 0.00007 0.00007 2.06742 R15 2.07023 -0.00101 0.00000 -0.00125 -0.00125 2.06898 R16 2.31241 0.00113 0.00000 0.00149 0.00149 2.31389 R17 2.59958 -0.00277 0.00000 -0.00352 -0.00352 2.59606 R18 2.75239 -0.00072 0.00000 -0.00240 -0.00240 2.74999 R19 1.91476 -0.00238 0.00000 -0.00319 -0.00319 1.91158 R20 2.93058 -0.00404 0.00000 -0.00530 -0.00530 2.92528 R21 2.91886 -0.00226 0.00000 -0.00194 -0.00194 2.91692 R22 2.07272 0.00022 0.00000 0.00049 0.00049 2.07321 R23 2.31027 0.00078 0.00000 0.00125 0.00125 2.31152 R24 2.58741 -0.00203 0.00000 -0.00282 -0.00282 2.58459 R25 3.51543 -0.00120 0.00000 -0.00361 -0.00361 3.51182 R26 2.06215 -0.00007 0.00000 0.00019 0.00019 2.06233 R27 2.06923 0.00006 0.00000 0.00004 0.00004 2.06927 R28 3.94228 -0.00205 0.00000 -0.00619 -0.00619 3.93609 R29 2.74576 -0.00187 0.00000 -0.00265 -0.00265 2.74312 R30 1.91554 -0.00116 0.00000 -0.00208 -0.00208 1.91346 R31 2.88377 -0.00197 0.00000 -0.00449 -0.00449 2.87928 R32 2.06678 -0.00002 0.00000 -0.00010 -0.00010 2.06668 R33 2.06948 -0.00002 0.00000 0.00017 0.00017 2.06965 R34 2.28311 0.00098 0.00000 0.00200 0.00200 2.28511 R35 2.56349 -0.00137 0.00000 -0.00320 -0.00320 2.56029 R36 1.85166 -0.00313 0.00000 -0.00407 -0.00407 1.84759 R37 2.75287 -0.00224 0.00000 -0.00414 -0.00414 2.74872 R38 2.57683 -0.00167 0.00000 -0.00354 -0.00354 2.57330 R39 1.93148 -0.00405 0.00000 -0.00437 -0.00437 1.92712 R40 2.88790 -0.00211 0.00000 -0.00480 -0.00480 2.88310 R41 2.07399 -0.00013 0.00000 0.00038 0.00038 2.07437 R42 2.05846 -0.00032 0.00000 -0.00062 -0.00062 2.05784 R43 2.28078 0.00043 0.00000 0.00204 0.00204 2.28282 R44 2.56568 -0.00022 0.00000 -0.00246 -0.00246 2.56322 R45 1.85139 -0.00303 0.00000 -0.00399 -0.00399 1.84740 R46 2.31313 0.00074 0.00000 0.00172 0.00172 2.31486 R47 2.95174 -0.00600 0.00000 -0.00838 -0.00838 2.94335 R48 2.77548 -0.00886 0.00000 -0.01128 -0.01128 2.76420 R49 2.88392 0.00378 0.00000 0.00969 0.00969 2.89361 R50 2.07179 -0.00031 0.00000 -0.00025 -0.00025 2.07155 R51 2.58755 -0.00406 0.00000 -0.00352 -0.00352 2.58402 R52 1.91527 -0.00221 0.00000 -0.00298 -0.00298 1.91229 R53 3.49822 -0.00037 0.00000 -0.00163 -0.00163 3.49660 R54 2.06181 -0.00020 0.00000 0.00020 0.00020 2.06201 R55 2.06576 -0.00036 0.00000 -0.00073 -0.00073 2.06503 R56 2.91140 -0.00162 0.00000 -0.00413 -0.00413 2.90727 R57 2.77465 0.00003 0.00000 -0.00033 -0.00033 2.77431 R58 2.89540 0.00084 0.00000 0.00265 0.00265 2.89805 R59 2.07826 -0.00029 0.00000 -0.00065 -0.00065 2.07761 R60 2.28980 0.00080 0.00000 0.00198 0.00198 2.29178 R61 2.55926 -0.00100 0.00000 -0.00277 -0.00277 2.55649 R62 1.85363 -0.00327 0.00000 -0.00426 -0.00426 1.84937 R63 1.92623 0.00006 0.00000 -0.00003 -0.00003 1.92620 R64 1.92903 -0.00010 0.00000 -0.00020 -0.00020 1.92883 R65 2.90896 0.00027 0.00000 0.00101 0.00101 2.90997 R66 2.06881 -0.00001 0.00000 0.00023 0.00023 2.06904 R67 2.07325 -0.00028 0.00000 -0.00060 -0.00060 2.07265 R68 2.87427 -0.00019 0.00000 -0.00162 -0.00162 2.87265 R69 2.07390 0.00028 0.00000 0.00060 0.00060 2.07450 R70 2.06596 -0.00004 0.00000 -0.00012 -0.00012 2.06583 R71 2.33117 -0.00357 0.00000 -0.00191 -0.00191 2.32927 A1 1.89844 -0.00021 0.00000 -0.00166 -0.00166 1.89678 A2 1.90401 0.00017 0.00000 -0.00035 -0.00035 1.90365 A3 1.86370 0.00000 0.00000 0.00052 0.00052 1.86422 A4 1.83067 -0.00069 0.00000 0.00022 0.00022 1.83090 A5 1.91763 -0.00055 0.00000 -0.00199 -0.00201 1.91562 A6 1.97761 -0.00002 0.00000 -0.00583 -0.00584 1.97177 A7 2.00841 0.00204 0.00000 0.00894 0.00894 2.01735 A8 1.82589 -0.00011 0.00000 0.00257 0.00258 1.82846 A9 1.90357 -0.00058 0.00000 -0.00359 -0.00363 1.89995 A10 2.14822 -0.00102 0.00000 -0.00449 -0.00456 2.14366 A11 1.99665 0.00291 0.00000 0.00773 0.00767 2.00432 A12 2.13831 -0.00188 0.00000 -0.00315 -0.00322 2.13509 A13 1.83644 0.00194 0.00000 0.01207 0.01207 1.84851 A14 1.98071 0.00236 0.00000 0.00675 0.00674 1.98744 A15 1.88633 -0.00056 0.00000 -0.00277 -0.00275 1.88358 A16 1.89723 -0.00091 0.00000 0.00027 0.00024 1.89747 A17 1.89612 -0.00133 0.00000 -0.00709 -0.00708 1.88904 A18 1.93681 -0.00006 0.00000 0.00298 0.00296 1.93977 A19 1.86231 0.00039 0.00000 -0.00075 -0.00074 1.86157 A20 1.94709 -0.00069 0.00000 -0.00184 -0.00184 1.94524 A21 1.92325 -0.00002 0.00000 -0.00026 -0.00026 1.92299 A22 1.92360 0.00049 0.00000 0.00115 0.00115 1.92475 A23 1.85863 0.00046 0.00000 0.00332 0.00332 1.86196 A24 1.91762 -0.00003 0.00000 -0.00059 -0.00059 1.91704 A25 1.89187 -0.00021 0.00000 -0.00174 -0.00174 1.89013 A26 2.15505 -0.00032 0.00000 -0.00199 -0.00200 2.15305 A27 1.99720 0.00054 0.00000 0.00207 0.00207 1.99927 A28 2.13025 -0.00022 0.00000 -0.00025 -0.00025 2.13000 A29 2.10882 0.00199 0.00000 0.00933 0.00932 2.11814 A30 2.08582 -0.00095 0.00000 -0.00408 -0.00408 2.08174 A31 2.07662 -0.00109 0.00000 -0.00633 -0.00633 2.07029 A32 1.86908 0.00273 0.00000 0.00593 0.00588 1.87496 A33 1.90916 0.00140 0.00000 -0.00199 -0.00198 1.90718 A34 1.82816 0.00014 0.00000 0.01290 0.01287 1.84103 A35 2.08783 -0.00560 0.00000 -0.01234 -0.01236 2.07547 A36 1.86543 0.00122 0.00000 0.00270 0.00260 1.86802 A37 1.88719 0.00074 0.00000 -0.00363 -0.00365 1.88355 A38 2.08681 0.00296 0.00000 0.00235 0.00235 2.08916 A39 2.05220 -0.00458 0.00000 -0.00291 -0.00291 2.04929 A40 2.14417 0.00162 0.00000 0.00056 0.00056 2.14473 A41 1.96845 -0.00267 0.00000 -0.00042 -0.00044 1.96801 A42 1.86386 0.00159 0.00000 0.00564 0.00564 1.86950 A43 1.94622 -0.00030 0.00000 -0.00544 -0.00546 1.94077 A44 1.86577 0.00071 0.00000 0.00096 0.00095 1.86673 A45 1.92057 0.00066 0.00000 -0.00440 -0.00442 1.91615 A46 1.89493 0.00017 0.00000 0.00456 0.00457 1.89950 A47 1.79670 0.00047 0.00000 -0.00077 -0.00077 1.79592 A48 2.10123 0.00309 0.00000 0.01377 0.01377 2.11500 A49 2.10136 -0.00162 0.00000 -0.00638 -0.00638 2.09497 A50 2.07320 -0.00142 0.00000 -0.00676 -0.00677 2.06644 A51 1.98259 -0.00019 0.00000 -0.00094 -0.00095 1.98164 A52 1.95761 -0.00051 0.00000 -0.00333 -0.00333 1.95428 A53 1.84084 0.00105 0.00000 0.00864 0.00864 1.84948 A54 1.87525 0.00047 0.00000 -0.00003 -0.00004 1.87521 A55 1.90140 -0.00069 0.00000 -0.00242 -0.00243 1.89897 A56 1.90468 -0.00017 0.00000 -0.00195 -0.00195 1.90273 A57 2.17975 -0.00135 0.00000 -0.00612 -0.00612 2.17364 A58 1.95094 0.00178 0.00000 0.00622 0.00622 1.95716 A59 2.15210 -0.00042 0.00000 -0.00008 -0.00008 2.15202 A60 1.83766 0.00183 0.00000 0.01090 0.01090 1.84856 A61 2.11126 0.00467 0.00000 0.01388 0.01386 2.12513 A62 2.10170 -0.00282 0.00000 -0.00824 -0.00826 2.09344 A63 2.06834 -0.00186 0.00000 -0.00633 -0.00635 2.06198 A64 1.95049 0.00066 0.00000 0.00116 0.00116 1.95164 A65 1.92258 -0.00027 0.00000 -0.00143 -0.00143 1.92115 A66 1.88541 -0.00035 0.00000 0.00120 0.00120 1.88661 A67 1.89546 -0.00041 0.00000 -0.00112 -0.00112 1.89434 A68 1.89755 0.00016 0.00000 0.00059 0.00059 1.89814 A69 1.91201 0.00023 0.00000 -0.00038 -0.00038 1.91162 A70 2.20390 -0.00079 0.00000 -0.00452 -0.00453 2.19936 A71 1.92685 0.00101 0.00000 0.00454 0.00452 1.93137 A72 2.15221 -0.00020 0.00000 0.00020 0.00018 2.15240 A73 1.84905 0.00205 0.00000 0.01242 0.01242 1.86147 A74 2.16876 0.00423 0.00000 0.00693 0.00691 2.17567 A75 2.00011 -0.01125 0.00000 -0.01836 -0.01838 1.98173 A76 2.11413 0.00702 0.00000 0.01164 0.01162 2.12575 A77 1.99688 -0.01044 0.00000 -0.03083 -0.03120 1.96568 A78 1.87033 0.00905 0.00000 0.02985 0.03002 1.90035 A79 1.89617 -0.00142 0.00000 -0.00955 -0.00995 1.88622 A80 1.92323 0.00346 0.00000 0.01400 0.01427 1.93750 A81 1.85278 0.00121 0.00000 -0.00535 -0.00570 1.84709 A82 1.92445 -0.00210 0.00000 0.00142 0.00148 1.92592 A83 2.15928 -0.01015 0.00000 -0.01699 -0.01705 2.14223 A84 2.05197 0.00452 0.00000 0.00515 0.00509 2.05706 A85 2.07183 0.00565 0.00000 0.01211 0.01206 2.08389 A86 1.91525 0.00034 0.00000 0.00298 0.00298 1.91823 A87 1.89532 0.00115 0.00000 0.00507 0.00507 1.90040 A88 1.93539 -0.00010 0.00000 -0.00063 -0.00063 1.93477 A89 1.92156 -0.00088 0.00000 -0.00571 -0.00572 1.91584 A90 1.91660 -0.00028 0.00000 -0.00161 -0.00162 1.91499 A91 1.87934 -0.00023 0.00000 -0.00019 -0.00020 1.87914 A92 1.79204 -0.00049 0.00000 -0.00208 -0.00208 1.78996 A93 1.93417 0.00020 0.00000 0.00028 0.00028 1.93445 A94 1.99800 -0.00002 0.00000 -0.00000 -0.00000 1.99800 A95 1.82808 -0.00026 0.00000 -0.00046 -0.00046 1.82762 A96 1.93586 -0.00005 0.00000 -0.00013 -0.00013 1.93573 A97 1.85427 0.00007 0.00000 0.00121 0.00121 1.85547 A98 1.90460 0.00006 0.00000 -0.00083 -0.00083 1.90377 A99 2.14795 -0.00037 0.00000 -0.00270 -0.00270 2.14524 A100 1.99386 0.00109 0.00000 0.00362 0.00361 1.99747 A101 2.14131 -0.00070 0.00000 -0.00084 -0.00085 2.14046 A102 1.84323 0.00186 0.00000 0.01172 0.01172 1.85495 A103 1.89623 -0.00001 0.00000 -0.00076 -0.00076 1.89547 A104 1.90933 -0.00018 0.00000 -0.00111 -0.00111 1.90822 A105 1.85141 0.00010 0.00000 0.00051 0.00051 1.85192 A106 1.95017 0.00086 0.00000 0.00319 0.00319 1.95336 A107 1.91216 -0.00037 0.00000 -0.00239 -0.00239 1.90977 A108 1.91346 -0.00005 0.00000 0.00097 0.00097 1.91443 A109 1.92756 -0.00030 0.00000 -0.00199 -0.00199 1.92558 A110 1.89973 -0.00042 0.00000 -0.00122 -0.00122 1.89851 A111 1.85844 0.00025 0.00000 0.00137 0.00137 1.85981 A112 1.93077 -0.00155 0.00000 -0.00375 -0.00375 1.92702 A113 1.92689 0.00006 0.00000 -0.00223 -0.00222 1.92467 A114 1.89727 0.00044 0.00000 0.00111 0.00111 1.89838 A115 1.94007 0.00098 0.00000 0.00428 0.00428 1.94434 A116 1.88446 0.00064 0.00000 0.00424 0.00423 1.88869 A117 1.88274 -0.00054 0.00000 -0.00354 -0.00355 1.87919 A118 2.01735 0.00444 0.00000 0.01272 0.01178 2.02913 A119 2.13623 -0.00788 0.00000 -0.01143 -0.01239 2.12384 A120 2.12314 0.00389 0.00000 0.00724 0.00632 2.12945 D1 -0.94205 0.00070 0.00000 0.00031 0.00030 -0.94175 D2 -3.11010 -0.00102 0.00000 -0.00948 -0.00947 -3.11957 D3 1.03902 0.00016 0.00000 0.00071 0.00071 1.03973 D4 -2.96884 0.00072 0.00000 0.00080 0.00080 -2.96805 D5 1.14629 -0.00099 0.00000 -0.00899 -0.00898 1.13732 D6 -0.98777 0.00018 0.00000 0.00121 0.00120 -0.98657 D7 1.10962 -0.00098 0.00000 -0.01598 -0.01598 1.09364 D8 -2.03666 0.00062 0.00000 0.00513 0.00512 -2.03153 D9 -3.06441 -0.00095 0.00000 -0.01304 -0.01304 -3.07745 D10 0.07250 0.00065 0.00000 0.00807 0.00807 0.08057 D11 -0.97609 -0.00060 0.00000 -0.01067 -0.01065 -0.98675 D12 2.16081 0.00100 0.00000 0.01044 0.01045 2.17126 D13 -3.02304 0.00124 0.00000 0.04197 0.04196 -2.98108 D14 -0.91889 0.00067 0.00000 0.03537 0.03537 -0.88352 D15 1.09607 0.00036 0.00000 0.03317 0.03316 1.12923 D16 1.19919 0.00118 0.00000 0.03722 0.03722 1.23641 D17 -2.97984 0.00061 0.00000 0.03063 0.03062 -2.94922 D18 -0.96489 0.00030 0.00000 0.02842 0.02841 -0.93647 D19 -0.84563 0.00045 0.00000 0.03086 0.03087 -0.81476 D20 1.25853 -0.00012 0.00000 0.02427 0.02427 1.28280 D21 -3.00970 -0.00043 0.00000 0.02206 0.02206 -2.98764 D22 3.12309 -0.00060 0.00000 -0.00640 -0.00641 3.11668 D23 -0.02316 0.00099 0.00000 0.01457 0.01458 -0.00858 D24 -3.09950 -0.00008 0.00000 0.00005 0.00004 -3.09946 D25 1.12297 -0.00020 0.00000 -0.00276 -0.00277 1.12020 D26 -0.96423 -0.00024 0.00000 -0.00116 -0.00117 -0.96540 D27 1.08507 0.00004 0.00000 0.00417 0.00418 1.08925 D28 -0.97564 -0.00008 0.00000 0.00136 0.00136 -0.97428 D29 -3.06285 -0.00012 0.00000 0.00296 0.00297 -3.05989 D30 -0.95710 0.00041 0.00000 0.00764 0.00765 -0.94945 D31 -3.01782 0.00029 0.00000 0.00483 0.00484 -3.01298 D32 1.17816 0.00025 0.00000 0.00643 0.00644 1.18460 D33 -1.68013 0.00011 0.00000 0.00307 0.00307 -1.67705 D34 1.42220 0.00019 0.00000 -0.00180 -0.00179 1.42041 D35 0.41898 -0.00002 0.00000 0.00379 0.00379 0.42277 D36 -2.76188 0.00006 0.00000 -0.00108 -0.00108 -2.76296 D37 2.46436 -0.00003 0.00000 0.00328 0.00328 2.46764 D38 -0.71649 0.00005 0.00000 -0.00159 -0.00159 -0.71808 D39 3.04157 0.00053 0.00000 0.02044 0.02044 3.06201 D40 0.06696 0.00099 0.00000 0.02850 0.02851 0.09547 D41 -0.13866 0.00061 0.00000 0.01560 0.01560 -0.12307 D42 -3.11327 0.00107 0.00000 0.02367 0.02367 -3.08961 D43 -2.38800 -0.00271 0.00000 -0.02598 -0.02602 -2.41402 D44 1.60833 0.00144 0.00000 -0.01314 -0.01313 1.59520 D45 -0.41106 -0.00013 0.00000 -0.01468 -0.01466 -0.42572 D46 0.58748 -0.00316 0.00000 -0.03381 -0.03384 0.55364 D47 -1.69938 0.00099 0.00000 -0.02096 -0.02095 -1.72033 D48 2.56442 -0.00058 0.00000 -0.02251 -0.02248 2.54193 D49 0.75767 -0.00031 0.00000 -0.02295 -0.02293 0.73474 D50 -2.38226 -0.00020 0.00000 -0.02366 -0.02364 -2.40590 D51 2.94025 -0.00022 0.00000 -0.02988 -0.02988 2.91037 D52 -0.19968 -0.00010 0.00000 -0.03058 -0.03059 -0.23027 D53 -1.19383 -0.00225 0.00000 -0.04152 -0.04153 -1.23537 D54 1.94942 -0.00213 0.00000 -0.04223 -0.04224 1.90718 D55 -2.88453 -0.00125 0.00000 -0.02080 -0.02078 -2.90531 D56 -0.84012 -0.00087 0.00000 -0.01633 -0.01631 -0.85643 D57 1.22735 0.00015 0.00000 -0.01039 -0.01039 1.21697 D58 1.23530 -0.00186 0.00000 -0.01732 -0.01732 1.21798 D59 -3.00348 -0.00148 0.00000 -0.01286 -0.01286 -3.01633 D60 -0.93600 -0.00047 0.00000 -0.00692 -0.00693 -0.94293 D61 -0.90316 0.00002 0.00000 -0.00855 -0.00857 -0.91173 D62 1.14125 0.00040 0.00000 -0.00409 -0.00410 1.13715 D63 -3.07447 0.00141 0.00000 0.00185 0.00182 -3.07264 D64 -3.09461 -0.00031 0.00000 -0.01576 -0.01576 -3.11037 D65 -0.08497 -0.00006 0.00000 -0.01065 -0.01065 -0.09562 D66 0.04870 -0.00019 0.00000 -0.01649 -0.01649 0.03221 D67 3.05834 0.00006 0.00000 -0.01139 -0.01139 3.04695 D68 2.76763 0.00174 0.00000 0.03137 0.03136 2.79899 D69 0.72435 0.00085 0.00000 0.02413 0.02413 0.74848 D70 -1.33026 -0.00012 0.00000 0.02051 0.02051 -1.30974 D71 1.51013 -0.00077 0.00000 -0.02783 -0.02783 1.48230 D72 -2.11603 0.00032 0.00000 0.00027 0.00027 -2.11575 D73 2.03644 0.00023 0.00000 0.00359 0.00359 2.04003 D74 -0.03492 0.00006 0.00000 0.00243 0.00243 -0.03249 D75 1.15541 0.00010 0.00000 -0.00475 -0.00475 1.15066 D76 -0.97531 0.00001 0.00000 -0.00143 -0.00143 -0.97674 D77 -3.04667 -0.00016 0.00000 -0.00259 -0.00259 -3.04925 D78 -2.35032 0.00008 0.00000 -0.01120 -0.01120 -2.36152 D79 0.82064 -0.00027 0.00000 -0.01221 -0.01221 0.80842 D80 -0.17455 -0.00035 0.00000 -0.01616 -0.01616 -0.19071 D81 2.99640 -0.00070 0.00000 -0.01717 -0.01717 2.97923 D82 1.88669 -0.00066 0.00000 -0.01980 -0.01980 1.86689 D83 -1.22554 -0.00101 0.00000 -0.02082 -0.02081 -1.24635 D84 3.11646 0.00017 0.00000 0.00240 0.00240 3.11886 D85 0.00368 -0.00015 0.00000 0.00153 0.00153 0.00521 D86 2.01921 0.00008 0.00000 -0.00413 -0.00413 2.01508 D87 -2.15528 -0.00019 0.00000 -0.00576 -0.00576 -2.16103 D88 -0.06745 -0.00028 0.00000 -0.00633 -0.00633 -0.07378 D89 -1.05546 0.00035 0.00000 0.00834 0.00834 -1.04712 D90 1.05324 0.00008 0.00000 0.00671 0.00671 1.05995 D91 3.14107 -0.00001 0.00000 0.00614 0.00614 -3.13598 D92 0.02198 0.00048 0.00000 0.01188 0.01190 0.03388 D93 -3.13958 0.00094 0.00000 0.02412 0.02411 -3.11547 D94 3.09791 0.00017 0.00000 -0.00045 -0.00045 3.09746 D95 -0.06366 0.00063 0.00000 0.01178 0.01177 -0.05189 D96 -2.11509 -0.00001 0.00000 -0.00680 -0.00680 -2.12189 D97 1.04906 -0.00100 0.00000 -0.01758 -0.01758 1.03148 D98 2.04369 0.00019 0.00000 -0.00499 -0.00499 2.03870 D99 -1.07535 -0.00080 0.00000 -0.01577 -0.01577 -1.09111 D100 -0.03560 0.00006 0.00000 -0.00422 -0.00422 -0.03983 D101 3.12855 -0.00093 0.00000 -0.01500 -0.01500 3.11355 D102 -3.12189 0.00044 0.00000 0.00421 0.00423 -3.11766 D103 0.04147 -0.00051 0.00000 -0.00612 -0.00613 0.03534 D104 1.17172 -0.00397 0.00000 -0.04155 -0.04130 1.13042 D105 -2.97389 0.00026 0.00000 -0.02191 -0.02203 -2.99592 D106 -0.89477 0.00205 0.00000 -0.00873 -0.00888 -0.90364 D107 -1.98916 -0.00356 0.00000 -0.02979 -0.02952 -2.01868 D108 0.14842 0.00068 0.00000 -0.01014 -0.01025 0.13817 D109 2.22754 0.00246 0.00000 0.00304 0.00290 2.23044 D110 -1.58587 0.00737 0.00000 0.05005 0.04986 -1.53601 D111 1.57163 0.00588 0.00000 0.02993 0.02978 1.60141 D112 2.58877 0.00030 0.00000 0.02227 0.02234 2.61111 D113 -0.53692 -0.00119 0.00000 0.00215 0.00225 -0.53466 D114 0.50505 0.00023 0.00000 0.01614 0.01621 0.52126 D115 -2.62064 -0.00126 0.00000 -0.00397 -0.00387 -2.62451 D116 3.06813 0.00246 0.00000 0.00385 0.00375 3.07188 D117 0.96696 0.00262 0.00000 0.00591 0.00581 0.97277 D118 -1.09464 0.00226 0.00000 0.00340 0.00330 -1.09134 D119 -1.03229 -0.00227 0.00000 -0.00562 -0.00548 -1.03777 D120 -3.13346 -0.00210 0.00000 -0.00355 -0.00342 -3.13688 D121 1.08812 -0.00246 0.00000 -0.00606 -0.00593 1.08220 D122 1.00732 0.00004 0.00000 -0.00290 -0.00293 1.00438 D123 -1.09385 0.00020 0.00000 -0.00083 -0.00087 -1.09472 D124 3.12773 -0.00016 0.00000 -0.00335 -0.00338 3.12435 D125 -2.93740 -0.00243 0.00000 -0.07094 -0.07069 -3.00809 D126 0.08401 0.00204 0.00000 0.00863 0.00833 0.09234 D127 0.18812 -0.00093 0.00000 -0.05067 -0.05038 0.13774 D128 -3.07366 0.00353 0.00000 0.02889 0.02864 -3.04501 D129 3.11237 -0.00023 0.00000 0.01697 0.01697 3.12934 D130 -1.08565 0.00084 0.00000 0.02154 0.02153 -1.06412 D131 0.98072 -0.00014 0.00000 0.01686 0.01686 0.99758 D132 0.89100 -0.00115 0.00000 -0.01904 -0.01904 0.87196 D133 -2.26214 0.00014 0.00000 -0.01135 -0.01135 -2.27349 D134 3.09630 -0.00107 0.00000 -0.01899 -0.01899 3.07732 D135 -0.05683 0.00022 0.00000 -0.01130 -0.01130 -0.06814 D136 -1.10167 -0.00118 0.00000 -0.02033 -0.02032 -1.12199 D137 2.02838 0.00011 0.00000 -0.01264 -0.01264 2.01574 D138 -0.89896 0.00012 0.00000 0.00229 0.00229 -0.89667 D139 1.11487 0.00014 0.00000 0.00187 0.00187 1.11674 D140 -3.13835 0.00004 0.00000 0.00218 0.00218 -3.13617 D141 -1.12452 0.00006 0.00000 0.00176 0.00176 -1.12276 D142 1.07717 -0.00005 0.00000 0.00253 0.00253 1.07970 D143 3.09100 -0.00003 0.00000 0.00212 0.00212 3.09312 D144 3.03759 -0.00020 0.00000 -0.00085 -0.00085 3.03674 D145 0.89559 -0.00014 0.00000 0.00119 0.00119 0.89678 D146 -1.13792 -0.00020 0.00000 0.00036 0.00036 -1.13757 D147 -1.04117 0.00001 0.00000 -0.00058 -0.00058 -1.04175 D148 3.10002 0.00007 0.00000 0.00146 0.00146 3.10148 D149 1.06651 0.00001 0.00000 0.00062 0.00062 1.06713 D150 0.99578 0.00010 0.00000 0.00031 0.00031 0.99608 D151 -1.14622 0.00016 0.00000 0.00235 0.00235 -1.14387 D152 3.10345 0.00010 0.00000 0.00151 0.00151 3.10497 D153 -3.13703 -0.00049 0.00000 -0.00140 -0.00140 -3.13843 D154 -0.00693 0.00080 0.00000 0.00624 0.00625 -0.00069 D155 3.01817 0.00009 0.00000 0.00305 0.00305 3.02121 D156 -1.11011 0.00030 0.00000 0.00435 0.00435 -1.10576 D157 0.95184 -0.00006 0.00000 -0.00059 -0.00059 0.95126 D158 -1.13183 -0.00000 0.00000 0.00080 0.00079 -1.13104 D159 1.02307 0.00021 0.00000 0.00209 0.00210 1.02517 D160 3.08503 -0.00015 0.00000 -0.00284 -0.00284 3.08219 D161 0.90251 -0.00012 0.00000 0.00061 0.00061 0.90312 D162 3.05742 0.00009 0.00000 0.00191 0.00191 3.05933 D163 -1.16381 -0.00027 0.00000 -0.00302 -0.00302 -1.16683 D164 1.80319 0.00193 0.00000 0.04552 0.04572 1.84890 D165 -1.21921 -0.00162 0.00000 -0.03198 -0.03218 -1.25138 D166 -0.34409 0.00226 0.00000 0.04803 0.04823 -0.29587 D167 2.91670 -0.00129 0.00000 -0.02948 -0.02967 2.88703 D168 -2.40589 0.00196 0.00000 0.04728 0.04747 -2.35842 D169 0.85490 -0.00158 0.00000 -0.03023 -0.03042 0.82448 Item Value Threshold Converged? Maximum Force 0.011247 0.002500 NO RMS Force 0.002004 0.001667 NO Maximum Displacement 0.805216 0.010000 NO RMS Displacement 0.178242 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.018553 -2.325418 4.448499 2 6 0 6.562491 -2.372249 3.081660 3 6 0 7.628145 -1.271112 3.043517 4 8 0 8.617097 -1.290184 3.742308 5 8 0 7.370615 -0.259726 2.180099 6 6 0 5.423951 -2.227091 2.065644 7 6 0 5.852097 -2.486134 0.607755 8 6 0 4.693682 -2.269517 -0.360834 9 8 0 3.983748 -3.177046 -0.775183 10 7 0 4.468441 -0.956628 -0.696760 11 6 0 3.465027 -0.589068 -1.684567 12 6 0 4.072249 0.526728 -2.569189 13 8 0 5.234342 0.440275 -2.941063 14 6 0 2.120599 -0.328290 -0.972451 15 16 0 0.686605 -0.245909 -2.151618 16 7 0 3.263389 1.579168 -2.898940 17 6 0 3.736612 2.651068 -3.755805 18 6 0 3.677218 4.025277 -3.100415 19 8 0 3.264744 5.025330 -3.640772 20 8 0 4.175902 4.012129 -1.840754 21 7 0 -3.685939 2.490398 2.284910 22 6 0 -4.055670 3.722774 2.963364 23 6 0 -5.508217 4.104288 2.694617 24 8 0 -5.891097 5.135988 2.196318 25 8 0 -6.345727 3.120909 3.108569 26 6 0 -2.744625 2.468375 1.301166 27 8 0 -2.108929 3.444943 0.923338 28 6 0 -2.525167 1.056341 0.681507 29 7 0 -3.708509 0.559763 -0.020461 30 6 0 -1.313683 1.108350 -0.253521 31 16 0 -0.953801 -0.582581 -0.913008 32 6 0 -6.738602 -2.930014 -1.164140 33 6 0 -6.541030 -4.430280 -1.441682 34 8 0 -7.386695 -5.119372 -1.971579 35 8 0 -5.341982 -4.918999 -1.049765 36 7 0 -8.017133 -2.688702 -0.484100 37 6 0 -5.582020 -2.266228 -0.406785 38 6 0 -5.770447 -0.742331 -0.290647 39 6 0 -4.699973 -0.142668 0.606745 40 8 0 -4.698107 -0.316035 1.827087 41 1 0 6.790359 -2.402082 5.109740 42 1 0 5.421322 -3.137515 4.597172 43 1 0 7.114732 -3.306346 2.868650 44 1 0 8.111795 0.371740 2.277818 45 1 0 4.642527 -2.952027 2.328119 46 1 0 4.979494 -1.232937 2.175835 47 1 0 6.171991 -3.525400 0.487358 48 1 0 6.689647 -1.835117 0.336827 49 1 0 5.107760 -0.245140 -0.367644 50 1 0 3.343450 -1.473845 -2.321758 51 1 0 1.938888 -1.175603 -0.309077 52 1 0 2.160960 0.587400 -0.373339 53 1 0 2.285320 1.568087 -2.637148 54 1 0 3.170474 2.708564 -4.689735 55 1 0 4.780972 2.414368 -3.985525 56 1 0 4.113711 4.932984 -1.518178 57 1 0 -4.183906 1.625275 2.493613 58 1 0 -3.918638 3.612096 4.046846 59 1 0 -3.410576 4.518690 2.594298 60 1 0 -7.252215 3.414399 2.889833 61 1 0 -2.344756 0.349998 1.500175 62 1 0 -3.787037 0.753505 -1.010572 63 1 0 -0.452124 1.477771 0.304953 64 1 0 -1.491614 1.797401 -1.082790 65 1 0 -6.826771 -2.471142 -2.159326 66 1 0 -5.343661 -5.869486 -1.282827 67 1 0 -8.758136 -3.147895 -1.012338 68 1 0 -8.002501 -3.137923 0.432305 69 1 0 -4.637568 -2.495355 -0.911054 70 1 0 -5.508864 -2.690796 0.601858 71 1 0 -5.762663 -0.281048 -1.286775 72 1 0 -6.745945 -0.541874 0.160230 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0691064 0.0280660 0.0258431 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4875.2102516854 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.05831330 A.U. after 13 cycles Convg = 0.4255D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003948954 RMS 0.000755547 Step number 9 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 2.57D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00229 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00234 0.00250 0.00552 0.00732 0.00734 Eigenvalues --- 0.00977 0.01262 0.01366 0.01384 0.01409 Eigenvalues --- 0.01424 0.01443 0.01461 0.01619 0.01759 Eigenvalues --- 0.01773 0.01798 0.01960 0.02018 0.02038 Eigenvalues --- 0.02047 0.02058 0.02078 0.02106 0.02173 Eigenvalues --- 0.02215 0.02245 0.02302 0.02505 0.02654 Eigenvalues --- 0.02718 0.02977 0.03055 0.03219 0.03364 Eigenvalues --- 0.03486 0.03968 0.03971 0.03978 0.03980 Eigenvalues --- 0.04076 0.04100 0.04410 0.04479 0.04523 Eigenvalues --- 0.04546 0.04671 0.04727 0.04752 0.04797 Eigenvalues --- 0.04827 0.04858 0.04903 0.05118 0.05301 Eigenvalues --- 0.05435 0.05579 0.05592 0.05710 0.05730 Eigenvalues --- 0.05786 0.05812 0.07033 0.07125 0.07136 Eigenvalues --- 0.07157 0.07311 0.07642 0.08153 0.08468 Eigenvalues --- 0.09279 0.09510 0.10164 0.10424 0.11028 Eigenvalues --- 0.11350 0.12089 0.12335 0.12702 0.12816 Eigenvalues --- 0.13325 0.13579 0.13646 0.13868 0.15812 Eigenvalues --- 0.15887 0.15939 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16017 Eigenvalues --- 0.16942 0.17159 0.18169 0.18213 0.18308 Eigenvalues --- 0.19002 0.19087 0.19267 0.20062 0.21607 Eigenvalues --- 0.21858 0.21915 0.21980 0.21993 0.22009 Eigenvalues --- 0.22037 0.22046 0.22116 0.22395 0.22877 Eigenvalues --- 0.23535 0.24623 0.24923 0.24980 0.24991 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25009 0.25019 0.25135 Eigenvalues --- 0.25183 0.25219 0.25355 0.26427 0.26751 Eigenvalues --- 0.27032 0.27088 0.27143 0.27188 0.27582 Eigenvalues --- 0.27799 0.30348 0.34117 0.34195 0.34211 Eigenvalues --- 0.34222 0.34259 0.34279 0.34299 0.34301 Eigenvalues --- 0.34315 0.34349 0.34364 0.34369 0.34394 Eigenvalues --- 0.34459 0.34461 0.34462 0.34506 0.34562 Eigenvalues --- 0.34643 0.34704 0.35203 0.35456 0.35464 Eigenvalues --- 0.36017 0.37512 0.37849 0.38221 0.38454 Eigenvalues --- 0.38560 0.38832 0.43932 0.43933 0.43993 Eigenvalues --- 0.44002 0.44398 0.45899 0.46533 0.47237 Eigenvalues --- 0.47277 0.60806 0.60883 0.61224 0.62599 Eigenvalues --- 0.65283 0.66150 0.67131 0.67543 0.71179 Eigenvalues --- 0.76630 0.76875 0.76911 0.83433 0.91981 Eigenvalues --- 0.92166 0.92334 0.93411 0.93552 0.94036 Eigenvalues --- 0.94082 0.94182 0.94210 0.94425 1.00914 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.46300 -0.46300 Cosine: 0.942 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.937 Iteration 1 RMS(Cart)= 0.29707988 RMS(Int)= 0.01445535 Iteration 2 RMS(Cart)= 0.17099016 RMS(Int)= 0.00232930 Iteration 3 RMS(Cart)= 0.00732541 RMS(Int)= 0.00007604 Iteration 4 RMS(Cart)= 0.00000847 RMS(Int)= 0.00007598 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78137 0.00006 -0.00020 0.00000 -0.00019 2.78118 R2 1.92604 0.00001 0.00002 -0.00008 -0.00006 1.92598 R3 1.92557 -0.00005 0.00008 -0.00023 -0.00015 1.92542 R4 2.89664 -0.00132 -0.00133 -0.00382 -0.00515 2.89149 R5 2.89667 -0.00042 0.00161 -0.00276 -0.00115 2.89552 R6 2.08973 0.00000 -0.00037 0.00027 -0.00010 2.08963 R7 2.28860 -0.00025 0.00080 -0.00008 0.00073 2.28932 R8 2.55966 -0.00042 -0.00108 0.00100 -0.00008 2.55958 R9 1.84928 -0.00161 -0.00184 -0.00154 -0.00338 1.84589 R10 2.91279 -0.00021 0.00071 -0.00185 -0.00114 2.91165 R11 2.07444 0.00002 -0.00015 0.00007 -0.00008 2.07436 R12 2.06839 0.00001 0.00023 -0.00005 0.00018 2.06856 R13 2.88269 -0.00072 -0.00178 -0.00122 -0.00300 2.87969 R14 2.06742 -0.00002 0.00003 -0.00021 -0.00018 2.06724 R15 2.06898 0.00023 -0.00054 0.00159 0.00104 2.07003 R16 2.31389 0.00051 0.00065 0.00087 0.00152 2.31541 R17 2.59606 -0.00168 -0.00153 -0.00227 -0.00380 2.59226 R18 2.74999 -0.00121 -0.00104 -0.00323 -0.00427 2.74572 R19 1.91158 -0.00078 -0.00138 -0.00057 -0.00196 1.90962 R20 2.92528 -0.00174 -0.00230 -0.00208 -0.00438 2.92090 R21 2.91692 -0.00060 -0.00084 -0.00043 -0.00127 2.91565 R22 2.07321 0.00021 0.00021 0.00096 0.00117 2.07439 R23 2.31152 0.00046 0.00054 0.00081 0.00135 2.31287 R24 2.58459 -0.00160 -0.00123 -0.00231 -0.00353 2.58106 R25 3.51182 -0.00013 -0.00156 0.00070 -0.00086 3.51096 R26 2.06233 -0.00014 0.00008 -0.00044 -0.00036 2.06197 R27 2.06927 -0.00002 0.00002 -0.00009 -0.00007 2.06920 R28 3.93609 -0.00107 -0.00269 -0.00603 -0.00872 3.92737 R29 2.74312 -0.00153 -0.00115 -0.00295 -0.00410 2.73902 R30 1.91346 0.00015 -0.00090 0.00119 0.00029 1.91375 R31 2.87928 -0.00078 -0.00195 -0.00137 -0.00331 2.87597 R32 2.06668 -0.00002 -0.00004 -0.00009 -0.00014 2.06654 R33 2.06965 0.00002 0.00007 0.00029 0.00037 2.07002 R34 2.28511 -0.00017 0.00087 -0.00015 0.00072 2.28582 R35 2.56029 -0.00103 -0.00139 0.00018 -0.00121 2.55907 R36 1.84759 -0.00147 -0.00177 -0.00126 -0.00302 1.84456 R37 2.74872 -0.00115 -0.00180 -0.00243 -0.00423 2.74450 R38 2.57330 -0.00046 -0.00154 -0.00134 -0.00287 2.57042 R39 1.92712 -0.00056 -0.00189 0.00110 -0.00080 1.92632 R40 2.88310 -0.00090 -0.00208 -0.00169 -0.00377 2.87933 R41 2.07437 -0.00007 0.00016 0.00023 0.00039 2.07476 R42 2.05784 0.00011 -0.00027 0.00048 0.00021 2.05805 R43 2.28282 -0.00061 0.00089 -0.00045 0.00043 2.28326 R44 2.56322 -0.00009 -0.00107 0.00148 0.00041 2.56363 R45 1.84740 -0.00149 -0.00173 -0.00135 -0.00308 1.84432 R46 2.31486 -0.00044 0.00075 -0.00009 0.00066 2.31551 R47 2.94335 -0.00308 -0.00364 -0.00528 -0.00892 2.93443 R48 2.76420 -0.00195 -0.00489 -0.00117 -0.00606 2.75814 R49 2.89361 -0.00115 0.00420 -0.00722 -0.00301 2.89060 R50 2.07155 -0.00011 -0.00011 -0.00017 -0.00028 2.07127 R51 2.58402 -0.00248 -0.00153 -0.00294 -0.00446 2.57956 R52 1.91229 -0.00076 -0.00129 -0.00051 -0.00180 1.91049 R53 3.49660 -0.00016 -0.00071 0.00005 -0.00065 3.49594 R54 2.06201 -0.00015 0.00009 0.00001 0.00010 2.06211 R55 2.06503 0.00019 -0.00032 0.00064 0.00032 2.06535 R56 2.90727 -0.00066 -0.00179 -0.00070 -0.00249 2.90478 R57 2.77431 -0.00004 -0.00015 -0.00086 -0.00101 2.77331 R58 2.89805 0.00009 0.00115 0.00012 0.00127 2.89933 R59 2.07761 0.00000 -0.00028 0.00021 -0.00007 2.07754 R60 2.29178 -0.00051 0.00086 -0.00051 0.00035 2.29213 R61 2.55649 -0.00054 -0.00120 0.00091 -0.00030 2.55619 R62 1.84937 -0.00154 -0.00185 -0.00136 -0.00321 1.84616 R63 1.92620 0.00005 -0.00001 -0.00000 -0.00001 1.92619 R64 1.92883 -0.00003 -0.00009 -0.00013 -0.00021 1.92861 R65 2.90997 0.00033 0.00044 0.00169 0.00212 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0.00087 0.00970 0.05294 0.06271 2.67382 D113 -0.53466 0.00032 0.00098 0.04636 0.04744 -0.48723 D114 0.52126 0.00059 0.00704 0.04433 0.05138 0.57264 D115 -2.62451 0.00004 -0.00168 0.03775 0.03610 -2.58841 D116 3.07188 0.00086 0.00163 0.02788 0.02945 3.10133 D117 0.97277 0.00076 0.00252 0.02509 0.02756 1.00033 D118 -1.09134 0.00060 0.00143 0.02278 0.02416 -1.06718 D119 -1.03777 -0.00067 -0.00238 0.01955 0.01728 -1.02049 D120 -3.13688 -0.00078 -0.00148 0.01676 0.01538 -3.12149 D121 1.08220 -0.00094 -0.00257 0.01445 0.01199 1.09418 D122 1.00438 0.00038 -0.00127 0.02979 0.02847 1.03285 D123 -1.09472 0.00027 -0.00038 0.02700 0.02657 -1.06815 D124 3.12435 0.00011 -0.00147 0.02469 0.02317 -3.13566 D125 -3.00809 -0.00010 -0.03068 0.00626 -0.02425 -3.03234 D126 0.09234 0.00063 0.00362 -0.00127 0.00214 0.09448 D127 0.13774 0.00046 -0.02187 0.01293 -0.00873 0.12901 D128 -3.04501 0.00120 0.01243 0.00540 0.01766 -3.02735 D129 3.12934 -0.00021 0.00737 -0.06306 -0.05569 3.07365 D130 -1.06412 -0.00011 0.00934 -0.06148 -0.05214 -1.11627 D131 0.99758 0.00006 0.00732 -0.05799 -0.05068 0.94690 D132 0.87196 -0.00090 -0.00826 -0.05597 -0.06423 0.80773 D133 -2.27349 -0.00008 -0.00493 -0.03447 -0.03940 -2.31289 D134 3.07732 -0.00085 -0.00824 -0.05301 -0.06124 3.01607 D135 -0.06814 -0.00003 -0.00491 -0.03150 -0.03641 -0.10455 D136 -1.12199 -0.00094 -0.00882 -0.05614 -0.06496 -1.18695 D137 2.01574 -0.00012 -0.00549 -0.03464 -0.04013 1.97561 D138 -0.89667 0.00007 0.00099 0.00371 0.00471 -0.89197 D139 1.11674 0.00004 0.00081 0.00218 0.00299 1.11974 D140 -3.13617 0.00001 0.00094 0.00109 0.00204 -3.13414 D141 -1.12276 -0.00002 0.00077 -0.00044 0.00032 -1.12243 D142 1.07970 0.00002 0.00110 0.00291 0.00400 1.08371 D143 3.09312 -0.00000 0.00092 0.00137 0.00229 3.09541 D144 3.03674 -0.00014 -0.00037 0.01414 0.01377 3.05051 D145 0.89678 -0.00013 0.00052 0.01393 0.01444 0.91123 D146 -1.13757 -0.00013 0.00016 0.01384 0.01400 -1.12357 D147 -1.04175 0.00012 -0.00025 0.01852 0.01827 -1.02349 D148 3.10148 0.00013 0.00063 0.01831 0.01894 3.12042 D149 1.06713 0.00014 0.00027 0.01822 0.01849 1.08562 D150 0.99608 0.00007 0.00013 0.01752 0.01765 1.01373 D151 -1.14387 0.00008 0.00102 0.01730 0.01832 -1.12555 D152 3.10497 0.00008 0.00066 0.01722 0.01787 3.12284 D153 -3.13843 -0.00031 -0.00061 -0.00772 -0.00834 3.13641 D154 -0.00069 0.00051 0.00271 0.01371 0.01643 0.01575 D155 3.02121 -0.00006 0.00132 0.00512 0.00644 3.02765 D156 -1.10576 -0.00001 0.00189 0.00537 0.00726 -1.09850 D157 0.95126 0.00009 -0.00026 0.00830 0.00804 0.95930 D158 -1.13104 -0.00003 0.00034 0.00557 0.00592 -1.12512 D159 1.02517 0.00002 0.00091 0.00583 0.00674 1.03191 D160 3.08219 0.00012 -0.00123 0.00875 0.00752 3.08971 D161 0.90312 -0.00006 0.00026 0.00553 0.00579 0.90891 D162 3.05933 -0.00002 0.00083 0.00578 0.00661 3.06594 D163 -1.16683 0.00009 -0.00131 0.00870 0.00739 -1.15944 D164 1.84890 0.00070 0.01984 0.03147 0.05144 1.90034 D165 -1.25138 0.00005 -0.01397 0.03917 0.02508 -1.22630 D166 -0.29587 0.00059 0.02093 0.02971 0.05077 -0.24509 D167 2.88703 -0.00005 -0.01288 0.03742 0.02442 2.91145 D168 -2.35842 0.00075 0.02060 0.03072 0.05145 -2.30698 D169 0.82448 0.00011 -0.01321 0.03842 0.02509 0.84957 Item Value Threshold Converged? Maximum Force 0.003949 0.002500 NO RMS Force 0.000756 0.001667 YES Maximum Displacement 2.733511 0.010000 NO RMS Displacement 0.455183 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 6.642633 -2.602251 3.959185 2 6 0 7.118835 -2.397389 2.581769 3 6 0 7.998920 -1.147285 2.644423 4 8 0 9.000318 -1.082836 3.323154 5 8 0 7.564689 -0.112379 1.886128 6 6 0 5.923698 -2.307334 1.627148 7 6 0 6.321854 -2.257474 0.139538 8 6 0 5.100655 -2.087984 -0.756074 9 8 0 4.525837 -3.026788 -1.294124 10 7 0 4.655526 -0.796215 -0.878247 11 6 0 3.563434 -0.451423 -1.772441 12 6 0 3.902442 0.912055 -2.416725 13 8 0 5.059405 1.175748 -2.716516 14 6 0 2.223459 -0.583709 -1.019117 15 16 0 0.763545 -0.609992 -2.167954 16 7 0 2.870169 1.785329 -2.609895 17 6 0 3.078100 3.076321 -3.235151 18 6 0 2.683322 4.253157 -2.354597 19 8 0 2.087289 5.228804 -2.749567 20 8 0 3.097906 4.100727 -1.074459 21 7 0 -3.582386 2.366393 2.130540 22 6 0 -3.998292 3.610911 2.752990 23 6 0 -5.443939 3.961747 2.423437 24 8 0 -5.824907 4.987229 1.910494 25 8 0 -6.278491 2.956970 2.789984 26 6 0 -2.613193 2.323791 1.177114 27 8 0 -1.957879 3.286108 0.795133 28 6 0 -2.385471 0.891280 0.622723 29 7 0 -3.568917 0.403406 -0.078495 30 6 0 -1.150533 0.867302 -0.279578 31 16 0 -0.847861 -0.856553 -0.878839 32 6 0 -6.877056 -2.947481 -0.909449 33 6 0 -6.831919 -4.482564 -0.974991 34 8 0 -7.753982 -5.150477 -1.393232 35 8 0 -5.688415 -5.030425 -0.503838 36 7 0 -8.145248 -2.482237 -0.335861 37 6 0 -5.682757 -2.306517 -0.190588 38 6 0 -5.717597 -0.767880 -0.268676 39 6 0 -4.614163 -0.170475 0.585934 40 8 0 -4.641879 -0.210024 1.817824 41 1 0 7.449101 -2.631525 4.581671 42 1 0 6.186845 -3.511312 4.022397 43 1 0 7.795575 -3.199831 2.234109 44 1 0 8.202777 0.613170 2.029536 45 1 0 5.291207 -3.189830 1.788742 46 1 0 5.322341 -1.434274 1.899846 47 1 0 6.802922 -3.195179 -0.153680 48 1 0 7.030131 -1.440482 -0.035940 49 1 0 5.206545 -0.045067 -0.486684 50 1 0 3.572866 -1.204383 -2.571156 51 1 0 2.231764 -1.543594 -0.500312 52 1 0 2.105862 0.221923 -0.286929 53 1 0 1.919277 1.499898 -2.410105 54 1 0 2.523274 3.169158 -4.172934 55 1 0 4.149946 3.144480 -3.450588 56 1 0 2.814389 4.905822 -0.600951 57 1 0 -4.075507 1.502025 2.351464 58 1 0 -3.899256 3.535304 3.843813 59 1 0 -3.354236 4.408039 2.384399 60 1 0 -7.179520 3.230501 2.533377 61 1 0 -2.247816 0.225342 1.482338 62 1 0 -3.610678 0.514549 -1.082486 63 1 0 -0.287094 1.219063 0.287430 64 1 0 -1.282376 1.535095 -1.134669 65 1 0 -6.876482 -2.625128 -1.960514 66 1 0 -5.786960 -5.998052 -0.595555 67 1 0 -8.911616 -2.934059 -0.833358 68 1 0 -8.212626 -2.797117 0.632587 69 1 0 -4.751856 -2.686944 -0.623420 70 1 0 -5.683175 -2.605391 0.864494 71 1 0 -5.640142 -0.437525 -1.312760 72 1 0 -6.676805 -0.416459 0.119988 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0754369 0.0283508 0.0251914 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4914.2434688644 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.05976473 A.U. after 15 cycles Convg = 0.4421D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009610513 RMS 0.001380712 Step number 10 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00174 0.00230 0.00230 0.00230 0.00231 Eigenvalues --- 0.00232 0.00322 0.00507 0.00630 0.00734 Eigenvalues --- 0.00735 0.01266 0.01367 0.01394 0.01409 Eigenvalues --- 0.01424 0.01443 0.01461 0.01603 0.01759 Eigenvalues --- 0.01794 0.01853 0.01963 0.02033 0.02046 Eigenvalues --- 0.02053 0.02067 0.02084 0.02135 0.02217 Eigenvalues --- 0.02236 0.02289 0.02299 0.02487 0.02659 Eigenvalues --- 0.02714 0.02976 0.03057 0.03334 0.03470 Eigenvalues --- 0.03477 0.03968 0.03971 0.03977 0.03981 Eigenvalues --- 0.04081 0.04189 0.04419 0.04481 0.04522 Eigenvalues --- 0.04558 0.04697 0.04730 0.04750 0.04764 Eigenvalues --- 0.04858 0.04871 0.04957 0.05133 0.05193 Eigenvalues --- 0.05449 0.05567 0.05585 0.05715 0.05731 Eigenvalues --- 0.05781 0.05808 0.07025 0.07117 0.07122 Eigenvalues --- 0.07150 0.07522 0.07782 0.08175 0.08436 Eigenvalues --- 0.09275 0.09493 0.10205 0.10453 0.11014 Eigenvalues --- 0.11316 0.12105 0.12337 0.12698 0.12808 Eigenvalues --- 0.13355 0.13596 0.13633 0.13878 0.15744 Eigenvalues --- 0.15894 0.15966 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16002 0.16012 Eigenvalues --- 0.16989 0.17906 0.18216 0.18231 0.18554 Eigenvalues --- 0.19076 0.19116 0.19450 0.20026 0.21643 Eigenvalues --- 0.21904 0.21956 0.21991 0.22003 0.22027 Eigenvalues --- 0.22051 0.22080 0.22151 0.22478 0.23265 Eigenvalues --- 0.23580 0.24668 0.24948 0.24985 0.24998 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25001 0.25011 0.25055 0.25181 Eigenvalues --- 0.25218 0.25291 0.25595 0.26421 0.26785 Eigenvalues --- 0.27079 0.27137 0.27140 0.27231 0.27788 Eigenvalues --- 0.28313 0.34117 0.34167 0.34211 0.34221 Eigenvalues --- 0.34243 0.34278 0.34295 0.34301 0.34301 Eigenvalues --- 0.34346 0.34364 0.34367 0.34384 0.34458 Eigenvalues --- 0.34460 0.34462 0.34500 0.34558 0.34638 Eigenvalues --- 0.34702 0.35015 0.35373 0.35456 0.35727 Eigenvalues --- 0.37275 0.37818 0.38219 0.38278 0.38501 Eigenvalues --- 0.38742 0.42243 0.43932 0.43934 0.43993 Eigenvalues --- 0.44004 0.44388 0.46462 0.46849 0.47255 Eigenvalues --- 0.55075 0.60826 0.61047 0.61216 0.62601 Eigenvalues --- 0.65191 0.66219 0.67099 0.68183 0.71224 Eigenvalues --- 0.76631 0.76875 0.76912 0.83555 0.91975 Eigenvalues --- 0.92162 0.92335 0.93423 0.93542 0.94066 Eigenvalues --- 0.94084 0.94182 0.94393 0.94602 1.00848 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.586 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.63318 0.78055 -0.41373 Cosine: 0.854 > 0.840 Length: 0.937 GDIIS step was calculated using 3 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.30675620 RMS(Int)= 0.01575553 Iteration 2 RMS(Cart)= 0.09561847 RMS(Int)= 0.00089524 Iteration 3 RMS(Cart)= 0.00250750 RMS(Int)= 0.00009952 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00009951 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009951 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78118 -0.00014 -0.00012 -0.00090 -0.00101 2.78017 R2 1.92598 0.00001 0.00004 -0.00016 -0.00012 1.92586 R3 1.92542 -0.00000 0.00013 -0.00033 -0.00020 1.92522 R4 2.89149 0.00119 0.00062 -0.00088 -0.00026 2.89122 R5 2.89552 0.00101 0.00196 -0.00059 0.00137 2.89688 R6 2.08963 0.00022 -0.00032 0.00090 0.00058 2.09021 R7 2.28932 -0.00107 0.00050 -0.00122 -0.00072 2.28860 R8 2.55958 -0.00039 -0.00100 0.00499 0.00399 2.56358 R9 1.84589 0.00013 -0.00051 -0.00040 -0.00091 1.84498 R10 2.91165 0.00087 0.00110 -0.00013 0.00097 2.91261 R11 2.07436 -0.00005 -0.00012 -0.00003 -0.00015 2.07421 R12 2.06856 0.00005 0.00016 0.00017 0.00032 2.06888 R13 2.87969 -0.00005 -0.00060 -0.00051 -0.00111 2.87858 R14 2.06724 0.00013 0.00009 0.00005 0.00015 2.06738 R15 2.07003 -0.00091 -0.00090 -0.00033 -0.00123 2.06880 R16 2.31541 0.00040 0.00006 0.00163 0.00169 2.31710 R17 2.59226 -0.00063 -0.00006 -0.00299 -0.00306 2.58920 R18 2.74572 -0.00097 0.00057 -0.00456 -0.00399 2.74174 R19 1.90962 0.00023 -0.00060 0.00021 -0.00039 1.90923 R20 2.92090 0.00055 -0.00058 -0.00079 -0.00137 2.91952 R21 2.91565 0.00174 -0.00034 0.00210 0.00176 2.91741 R22 2.07439 0.00061 -0.00023 0.00273 0.00250 2.07689 R23 2.31287 0.00116 0.00002 0.00194 0.00196 2.31483 R24 2.58106 -0.00211 0.00013 -0.00426 -0.00414 2.57692 R25 3.51096 0.00024 -0.00118 0.00252 0.00134 3.51230 R26 2.06197 -0.00017 0.00021 -0.00101 -0.00080 2.06117 R27 2.06920 -0.00034 0.00004 -0.00071 -0.00067 2.06854 R28 3.92737 0.00058 0.00064 -0.00909 -0.00845 3.91893 R29 2.73902 -0.00043 0.00041 -0.00388 -0.00348 2.73554 R30 1.91375 0.00038 -0.00097 0.00325 0.00229 1.91603 R31 2.87597 0.00030 -0.00064 -0.00044 -0.00108 2.87489 R32 2.06654 0.00012 0.00001 0.00011 0.00012 2.06666 R33 2.07002 -0.00000 -0.00007 0.00054 0.00047 2.07049 R34 2.28582 -0.00072 0.00056 -0.00098 -0.00041 2.28541 R35 2.55907 -0.00102 -0.00088 0.00313 0.00225 2.56133 R36 1.84456 0.00003 -0.00058 -0.00011 -0.00069 1.84387 R37 2.74450 0.00021 -0.00016 -0.00263 -0.00279 2.74171 R38 2.57042 -0.00054 -0.00041 -0.00217 -0.00258 2.56784 R39 1.92632 0.00115 -0.00151 0.00351 0.00199 1.92832 R40 2.87933 0.00021 -0.00060 -0.00097 -0.00157 2.87776 R41 2.07476 0.00004 0.00001 0.00041 0.00042 2.07518 R42 2.05805 0.00027 -0.00033 0.00080 0.00047 2.05852 R43 2.28326 -0.00059 0.00069 -0.00145 -0.00076 2.28249 R44 2.56363 -0.00049 -0.00117 0.00572 0.00455 2.56818 R45 1.84432 -0.00015 -0.00052 -0.00040 -0.00093 1.84339 R46 2.31551 -0.00019 0.00047 -0.00007 0.00041 2.31592 R47 2.93443 0.00424 -0.00020 0.00012 -0.00007 2.93436 R48 2.75814 0.00578 -0.00244 0.00396 0.00151 2.75965 R49 2.89060 -0.00150 0.00511 -0.01002 -0.00491 2.88569 R50 2.07127 0.00009 0.00000 -0.00037 -0.00036 2.07090 R51 2.57956 0.00107 0.00018 -0.00300 -0.00282 2.57674 R52 1.91049 -0.00003 -0.00057 0.00014 -0.00043 1.91006 R53 3.49594 -0.00009 -0.00043 0.00100 0.00057 3.49651 R54 2.06211 0.00006 0.00005 0.00016 0.00020 2.06231 R55 2.06535 0.00031 -0.00042 0.00094 0.00052 2.06587 R56 2.90478 0.00015 -0.00079 0.00107 0.00028 2.90506 R57 2.77331 -0.00036 0.00023 -0.00229 -0.00206 2.77125 R58 2.89933 -0.00026 0.00063 -0.00019 0.00044 2.89977 R59 2.07754 0.00030 -0.00024 0.00084 0.00060 2.07814 R60 2.29213 -0.00088 0.00069 -0.00159 -0.00090 2.29123 R61 2.55619 -0.00054 -0.00104 0.00450 0.00346 2.55966 R62 1.84616 -0.00006 -0.00059 -0.00033 -0.00091 1.84525 R63 1.92619 0.00000 -0.00001 -0.00005 -0.00006 1.92613 R64 1.92861 0.00012 -0.00001 -0.00010 -0.00010 1.92851 R65 2.91209 -0.00024 -0.00036 0.00183 0.00147 2.91356 R66 2.06892 -0.00002 0.00014 -0.00040 -0.00026 2.06866 R67 2.07227 0.00007 -0.00011 -0.00019 -0.00029 2.07197 R68 2.86891 -0.00072 0.00070 -0.00354 -0.00284 2.86607 R69 2.07461 -0.00024 0.00021 -0.00044 -0.00024 2.07437 R70 2.06546 0.00012 0.00009 -0.00018 -0.00010 2.06536 R71 2.32972 0.00247 -0.00095 0.00277 0.00181 2.33153 A1 1.89609 0.00013 -0.00043 0.00059 0.00015 1.89625 A2 1.90393 0.00003 -0.00025 0.00148 0.00123 1.90516 A3 1.86550 -0.00007 -0.00026 0.00126 0.00100 1.86650 A4 1.83538 -0.00131 -0.00155 0.00133 -0.00023 1.83515 A5 1.91654 -0.00051 -0.00117 -0.00006 -0.00125 1.91529 A6 1.97280 0.00032 -0.00279 0.00049 -0.00232 1.97048 A7 2.01100 0.00245 0.00603 0.00051 0.00654 2.01754 A8 1.82735 -0.00014 0.00148 -0.00104 0.00045 1.82780 A9 1.90088 -0.00073 -0.00184 -0.00115 -0.00300 1.89788 A10 2.14343 -0.00029 -0.00180 0.00094 -0.00102 2.14241 A11 2.00085 0.00223 0.00444 -0.00277 0.00152 2.00238 A12 2.13887 -0.00195 -0.00272 0.00170 -0.00117 2.13770 A13 1.85034 -0.00025 0.00432 -0.00493 -0.00060 1.84974 A14 1.98435 0.00228 0.00392 0.00179 0.00570 1.99005 A15 1.88647 -0.00065 -0.00220 -0.00173 -0.00392 1.88255 A16 1.89670 -0.00084 0.00038 0.00091 0.00127 1.89798 A17 1.89341 -0.00126 -0.00453 -0.00189 -0.00642 1.88699 A18 1.93551 -0.00000 0.00279 0.00054 0.00331 1.93882 A19 1.86293 0.00035 -0.00081 0.00023 -0.00058 1.86235 A20 1.94331 -0.00019 -0.00005 -0.00308 -0.00314 1.94017 A21 1.92270 0.00008 -0.00000 -0.00005 -0.00005 1.92265 A22 1.92398 0.00018 0.00076 0.00046 0.00121 1.92519 A23 1.86525 -0.00016 0.00017 0.00030 0.00046 1.86572 A24 1.91884 0.00005 -0.00090 0.00270 0.00179 1.92063 A25 1.88813 0.00003 0.00001 -0.00024 -0.00023 1.88790 A26 2.15176 0.00048 -0.00035 0.00141 0.00106 2.15281 A27 2.00108 -0.00006 0.00019 0.00051 0.00070 2.00178 A28 2.12961 -0.00043 0.00004 -0.00180 -0.00176 2.12785 A29 2.12019 -0.00090 0.00310 -0.00608 -0.00361 2.11659 A30 2.08120 0.00096 -0.00149 0.00266 0.00048 2.08168 A31 2.06226 -0.00019 0.00032 -0.01122 -0.01150 2.05076 A32 1.87654 -0.00072 0.00185 -0.00586 -0.00414 1.87240 A33 1.90916 -0.00049 -0.00155 0.00030 -0.00132 1.90784 A34 1.85309 -0.00010 0.00090 0.00829 0.00917 1.86226 A35 2.05967 0.00095 0.00068 -0.01300 -0.01236 2.04731 A36 1.87539 -0.00004 -0.00163 0.01276 0.01105 1.88644 A37 1.87959 0.00031 -0.00006 -0.00002 -0.00006 1.87953 A38 2.09380 -0.00061 -0.00073 0.00435 0.00363 2.09743 A39 2.04563 0.00062 0.00014 -0.00342 -0.00327 2.04236 A40 2.14366 -0.00000 0.00062 -0.00101 -0.00038 2.14328 A41 1.96247 0.00103 0.00185 -0.00332 -0.00150 1.96098 A42 1.87650 -0.00080 -0.00023 0.00340 0.00318 1.87968 A43 1.93550 0.00030 -0.00033 -0.00278 -0.00313 1.93237 A44 1.86245 0.00024 0.00196 -0.00576 -0.00379 1.85866 A45 1.91718 -0.00081 -0.00220 0.00048 -0.00176 1.91542 A46 1.90723 0.00002 -0.00095 0.00837 0.00743 1.91466 A47 1.80019 -0.00163 -0.00189 0.00242 0.00053 1.80072 A48 2.12007 -0.00080 0.00384 -0.00247 0.00136 2.12143 A49 2.09617 -0.00039 -0.00308 0.00270 -0.00039 2.09578 A50 2.06104 0.00117 -0.00082 -0.00019 -0.00101 2.06003 A51 1.98443 0.00054 -0.00141 0.00840 0.00698 1.99141 A52 1.95278 0.00003 -0.00083 0.00000 -0.00082 1.95196 A53 1.85525 -0.00018 0.00146 0.00325 0.00470 1.85996 A54 1.87435 -0.00034 0.00030 -0.00325 -0.00296 1.87139 A55 1.89600 -0.00001 0.00009 -0.00422 -0.00417 1.89183 A56 1.89917 -0.00006 0.00050 -0.00481 -0.00432 1.89485 A57 2.16832 -0.00003 -0.00058 -0.00466 -0.00524 2.16308 A58 1.96112 0.00018 0.00112 0.00203 0.00315 1.96427 A59 2.15353 -0.00016 -0.00059 0.00278 0.00219 2.15573 A60 1.85127 -0.00052 0.00351 -0.00459 -0.00108 1.85019 A61 2.13093 -0.00222 0.00361 -0.00416 -0.00059 2.13034 A62 2.08886 0.00099 -0.00174 0.00051 -0.00126 2.08759 A63 2.06014 0.00123 -0.00195 0.00289 0.00090 2.06103 A64 1.95662 0.00047 -0.00135 0.00994 0.00859 1.96521 A65 1.91875 -0.00006 0.00029 -0.00277 -0.00247 1.91628 A66 1.88893 0.00028 -0.00035 0.00325 0.00289 1.89182 A67 1.89266 -0.00017 0.00016 -0.00423 -0.00407 1.88859 A68 1.89585 -0.00037 0.00108 -0.00461 -0.00356 1.89230 A69 1.91062 -0.00016 0.00021 -0.00179 -0.00159 1.90903 A70 2.19741 0.00008 -0.00116 0.00062 -0.00057 2.19685 A71 1.93338 0.00053 0.00113 -0.00029 0.00082 1.93420 A72 2.15239 -0.00061 0.00008 -0.00031 -0.00025 2.15213 A73 1.86431 -0.00079 0.00410 -0.00576 -0.00166 1.86265 A74 2.18338 -0.00426 0.00003 0.00082 0.00086 2.18424 A75 1.96453 0.00961 -0.00129 0.00099 -0.00030 1.96423 A76 2.13504 -0.00535 0.00140 -0.00225 -0.00084 2.13420 A77 1.94012 0.00777 -0.00353 0.00100 -0.00282 1.93729 A78 1.92139 -0.00635 0.00470 -0.00414 0.00069 1.92208 A79 1.87435 0.00118 0.00024 -0.00209 -0.00218 1.87217 A80 1.94548 -0.00307 0.00298 -0.00683 -0.00364 1.94184 A81 1.84994 -0.00046 -0.00341 0.01046 0.00676 1.85670 A82 1.93019 0.00140 -0.00096 0.00234 0.00143 1.93162 A83 2.12651 0.00859 -0.00129 0.00242 0.00103 2.12754 A84 2.06446 -0.00384 -0.00061 0.00091 0.00020 2.06466 A85 2.09205 -0.00473 0.00199 -0.00295 -0.00106 2.09099 A86 1.91535 0.00059 0.00229 -0.00370 -0.00140 1.91394 A87 1.90419 -0.00082 0.00071 0.00016 0.00087 1.90506 A88 1.93322 0.00002 0.00031 -0.00071 -0.00040 1.93282 A89 1.91690 0.00010 -0.00276 0.00340 0.00064 1.91755 A90 1.91310 -0.00012 0.00002 -0.00124 -0.00121 1.91188 A91 1.88076 0.00021 -0.00067 0.00225 0.00158 1.88233 A92 1.78978 -0.00002 -0.00079 0.00082 0.00002 1.78980 A93 1.93760 0.00007 -0.00104 0.00505 0.00402 1.94161 A94 1.99800 -0.00022 -0.00000 -0.00122 -0.00123 1.99677 A95 1.82558 0.00015 0.00056 -0.00294 -0.00239 1.82319 A96 1.93596 0.00009 -0.00014 0.00103 0.00089 1.93685 A97 1.85580 -0.00002 0.00038 0.00029 0.00067 1.85647 A98 1.90186 -0.00006 0.00036 -0.00256 -0.00221 1.89965 A99 2.14396 0.00046 -0.00065 0.00110 0.00044 2.14441 A100 1.99813 -0.00009 0.00125 -0.00258 -0.00134 1.99679 A101 2.14089 -0.00036 -0.00051 0.00115 0.00063 2.14152 A102 1.85791 -0.00058 0.00377 -0.00468 -0.00091 1.85700 A103 1.89487 0.00005 -0.00009 -0.00040 -0.00049 1.89438 A104 1.90723 -0.00001 -0.00010 -0.00096 -0.00106 1.90617 A105 1.85121 -0.00012 0.00047 -0.00266 -0.00219 1.84902 A106 1.95604 -0.00033 0.00034 0.00099 0.00133 1.95736 A107 1.90866 0.00018 -0.00058 0.00021 -0.00037 1.90829 A108 1.91415 0.00008 0.00050 -0.00011 0.00039 1.91454 A109 1.92424 0.00005 -0.00033 -0.00080 -0.00113 1.92311 A110 1.89745 0.00012 -0.00011 -0.00121 -0.00133 1.89612 A111 1.86084 -0.00007 0.00019 0.00092 0.00110 1.86195 A112 1.92617 0.00069 -0.00124 -0.00011 -0.00135 1.92482 A113 1.92522 -0.00002 -0.00112 0.00251 0.00139 1.92661 A114 1.89953 -0.00016 0.00004 0.00036 0.00040 1.89993 A115 1.94515 -0.00032 0.00147 -0.00021 0.00126 1.94641 A116 1.88721 -0.00032 0.00229 -0.00390 -0.00161 1.88561 A117 1.87900 0.00012 -0.00140 0.00127 -0.00014 1.87887 A118 2.03530 -0.00220 0.00261 0.00012 0.00211 2.03740 A119 2.11422 0.00548 -0.00160 0.00162 -0.00060 2.11362 A120 2.13356 -0.00329 0.00111 -0.00189 -0.00141 2.13215 D1 -0.93886 0.00090 -0.00093 0.01196 0.01103 -0.92783 D2 -3.11234 -0.00095 -0.00657 0.01055 0.00398 -3.10836 D3 1.04439 0.00013 -0.00142 0.01174 0.01032 1.05471 D4 -2.96645 0.00090 -0.00026 0.00933 0.00908 -2.95737 D5 1.14326 -0.00095 -0.00589 0.00792 0.00203 1.14529 D6 -0.98320 0.00013 -0.00074 0.00911 0.00836 -0.97483 D7 1.06761 -0.00047 0.00294 -0.05391 -0.05097 1.01664 D8 -2.06685 0.00043 0.01507 -0.03401 -0.01895 -2.08579 D9 -3.10291 -0.00058 0.00394 -0.05272 -0.04876 3.13152 D10 0.04582 0.00032 0.01608 -0.03282 -0.01674 0.02908 D11 -1.01546 -0.00018 0.00612 -0.05458 -0.04845 -1.06391 D12 2.13327 0.00072 0.01826 -0.03468 -0.01643 2.11684 D13 -3.02381 0.00109 0.03304 0.14535 0.17838 -2.84543 D14 -0.92066 0.00049 0.02826 0.14288 0.17113 -0.74953 D15 1.09482 0.00012 0.02634 0.14270 0.16903 1.26386 D16 1.19143 0.00152 0.03190 0.14333 0.17523 1.36666 D17 -2.98861 0.00092 0.02712 0.14086 0.16798 -2.82063 D18 -0.97312 0.00056 0.02520 0.14069 0.16588 -0.80724 D19 -0.85498 0.00067 0.02752 0.14515 0.17268 -0.68230 D20 1.24817 0.00007 0.02274 0.14268 0.16542 1.41360 D21 -3.01953 -0.00029 0.02083 0.14250 0.16333 -2.85620 D22 3.12651 -0.00044 -0.00626 -0.00468 -0.01094 3.11556 D23 -0.00797 0.00045 0.00581 0.01516 0.02098 0.01301 D24 -3.08459 -0.00038 -0.00543 0.01599 0.01055 -3.07404 D25 1.13236 -0.00012 -0.00560 0.01759 0.01198 1.14434 D26 -0.95011 -0.00032 -0.00609 0.01763 0.01153 -0.93858 D27 1.09935 -0.00013 -0.00198 0.01837 0.01639 1.11574 D28 -0.96688 0.00013 -0.00215 0.01996 0.01782 -0.94907 D29 -3.04935 -0.00008 -0.00264 0.02001 0.01737 -3.03198 D30 -0.94120 0.00019 0.00014 0.01892 0.01906 -0.92214 D31 -3.00743 0.00046 -0.00003 0.02051 0.02048 -2.98695 D32 1.19328 0.00025 -0.00052 0.02056 0.02004 1.21332 D33 -1.67141 0.00023 -0.00080 0.01661 0.01581 -1.65559 D34 1.42951 0.00009 -0.00408 0.01976 0.01568 1.44519 D35 0.42903 0.00012 -0.00073 0.01496 0.01423 0.44325 D36 -2.75324 -0.00002 -0.00401 0.01811 0.01410 -2.73915 D37 2.47433 0.00010 -0.00110 0.01626 0.01516 2.48949 D38 -0.70794 -0.00004 -0.00438 0.01941 0.01503 -0.69291 D39 3.06152 -0.00013 0.00863 -0.02365 -0.01511 3.04641 D40 0.13491 0.00062 -0.00267 0.05724 0.05466 0.18957 D41 -0.12017 -0.00025 0.00539 -0.02046 -0.01517 -0.13534 D42 -3.04679 0.00051 -0.00592 0.06042 0.05460 -2.99219 D43 -2.47554 -0.00032 0.01181 -0.10655 -0.09489 -2.57043 D44 1.55123 -0.00068 0.01070 -0.08610 -0.07550 1.47573 D45 -0.47240 -0.00075 0.01106 -0.09064 -0.07969 -0.55209 D46 0.45332 -0.00093 0.02280 -0.18494 -0.16206 0.29126 D47 -1.80309 -0.00128 0.02169 -0.16450 -0.14267 -1.94576 D48 2.45646 -0.00136 0.02205 -0.16904 -0.14686 2.30960 D49 0.64739 -0.00117 0.02255 -0.19149 -0.16895 0.47844 D50 -2.48006 -0.00164 0.01742 -0.18500 -0.16759 -2.64765 D51 2.81520 -0.00173 0.02255 -0.20577 -0.18319 2.63201 D52 -0.31225 -0.00221 0.01741 -0.19928 -0.18183 -0.49408 D53 -1.34086 -0.00068 0.02151 -0.20442 -0.18293 -1.52379 D54 1.81488 -0.00116 0.01638 -0.19792 -0.18157 1.63331 D55 -2.87508 -0.00027 -0.01968 0.07206 0.05242 -2.82266 D56 -0.83015 0.00011 -0.01639 0.06528 0.04893 -0.78123 D57 1.25392 -0.00019 -0.01785 0.07595 0.05812 1.31204 D58 1.25658 0.00041 -0.02133 0.08983 0.06850 1.32509 D59 -2.98167 0.00078 -0.01803 0.08305 0.06501 -2.91666 D60 -0.89760 0.00048 -0.01950 0.09372 0.07420 -0.82340 D61 -0.86840 -0.00047 -0.01944 0.08198 0.06253 -0.80587 D62 1.17653 -0.00009 -0.01614 0.07520 0.05904 1.23557 D63 -3.02258 -0.00039 -0.01761 0.08587 0.06823 -2.95435 D64 -3.11584 -0.00014 -0.00451 0.01004 0.00552 -3.11032 D65 -0.09298 -0.00024 -0.00538 0.01045 0.00507 -0.08791 D66 0.04034 -0.00063 -0.00981 0.01668 0.00688 0.04722 D67 3.06320 -0.00073 -0.01067 0.01710 0.00643 3.06963 D68 3.10982 -0.00059 -0.10104 0.35175 0.25070 -2.92267 D69 1.05654 -0.00033 -0.10302 0.35305 0.25003 1.30657 D70 -1.00899 -0.00006 -0.10183 0.34613 0.24430 -0.76469 D71 1.42902 0.00109 0.00803 -0.04623 -0.03820 1.39081 D72 -2.10671 -0.00026 -0.00321 0.00869 0.00547 -2.10123 D73 2.04928 -0.00024 -0.00191 0.00672 0.00480 2.05409 D74 -0.02167 -0.00008 -0.00296 0.01054 0.00759 -0.01408 D75 1.15131 -0.00006 -0.00220 0.00809 0.00588 1.15719 D76 -0.97588 -0.00004 -0.00090 0.00612 0.00521 -0.97068 D77 -3.04683 0.00012 -0.00196 0.00994 0.00800 -3.03884 D78 -2.40833 -0.00062 0.01254 -0.09818 -0.08565 -2.49399 D79 0.75437 -0.00055 0.01478 -0.10662 -0.09184 0.66253 D80 -0.23820 -0.00046 0.01073 -0.09489 -0.08417 -0.32238 D81 2.92450 -0.00039 0.01297 -0.10333 -0.09037 2.83414 D82 1.81314 -0.00071 0.01153 -0.10457 -0.09304 1.72010 D83 -1.30734 -0.00064 0.01376 -0.11301 -0.09923 -1.40657 D84 3.12309 0.00013 -0.00056 0.00543 0.00489 3.12797 D85 0.00240 0.00020 0.00166 -0.00282 -0.00117 0.00123 D86 2.00712 -0.00017 0.00121 -0.01529 -0.01406 1.99306 D87 -2.16948 -0.00011 0.00071 -0.01596 -0.01523 -2.18471 D88 -0.08344 -0.00018 0.00092 -0.01778 -0.01686 -0.10030 D89 -1.04612 -0.00009 0.00308 -0.00507 -0.00198 -1.04810 D90 1.06047 -0.00004 0.00258 -0.00573 -0.00315 1.05732 D91 -3.13667 -0.00010 0.00279 -0.00756 -0.00478 -3.14146 D92 0.06398 0.00004 -0.00612 0.02616 0.02005 0.08403 D93 -3.10052 0.00005 0.00449 0.00466 0.00916 -3.09136 D94 3.11861 -0.00004 -0.00794 0.01599 0.00804 3.12665 D95 -0.04589 -0.00004 0.00267 -0.00551 -0.00285 -0.04874 D96 -2.15668 -0.00056 0.00995 -0.07078 -0.06084 -2.21752 D97 0.98879 -0.00028 0.00839 -0.07536 -0.06697 0.92182 D98 2.00488 -0.00067 0.01034 -0.07080 -0.06045 1.94443 D99 -1.13283 -0.00039 0.00878 -0.07538 -0.06658 -1.19942 D100 -0.07017 -0.00017 0.00938 -0.06364 -0.05427 -0.12444 D101 3.07530 0.00010 0.00782 -0.06822 -0.06040 3.01490 D102 -3.11655 -0.00026 0.00134 -0.00222 -0.00087 -3.11742 D103 0.02880 0.00000 -0.00014 -0.00666 -0.00681 0.02199 D104 1.12800 0.00279 -0.01620 0.04353 0.02755 1.15556 D105 -2.99071 -0.00022 -0.01103 0.03253 0.02142 -2.96929 D106 -0.88824 -0.00148 -0.00933 0.03169 0.02223 -0.86601 D107 -2.03577 0.00280 -0.00595 0.02277 0.01705 -2.01872 D108 0.12870 -0.00021 -0.00077 0.01176 0.01091 0.13961 D109 2.23118 -0.00147 0.00093 0.01092 0.01172 2.24289 D110 -1.45864 -0.00556 -0.00775 0.02077 0.01288 -1.44576 D111 1.66350 -0.00410 -0.01046 0.04327 0.03270 1.69620 D112 2.67382 -0.00075 -0.01376 0.03033 0.01661 2.69043 D113 -0.48723 0.00071 -0.01647 0.05282 0.03644 -0.45079 D114 0.57264 -0.00044 -0.01214 0.02481 0.01271 0.58535 D115 -2.58841 0.00102 -0.01484 0.04730 0.03254 -2.55588 D116 3.10133 -0.00179 -0.00925 0.02167 0.01235 3.11368 D117 1.00033 -0.00176 -0.00770 0.01966 0.01188 1.01221 D118 -1.06718 -0.00154 -0.00750 0.01722 0.00965 -1.05753 D119 -1.02049 0.00146 -0.00860 0.01517 0.00667 -1.01382 D120 -3.12149 0.00149 -0.00706 0.01316 0.00621 -3.11529 D121 1.09418 0.00172 -0.00685 0.01072 0.00398 1.09816 D122 1.03285 -0.00014 -0.01165 0.02540 0.01371 1.04656 D123 -1.06815 -0.00012 -0.01011 0.02339 0.01325 -1.05490 D124 -3.13566 0.00011 -0.00990 0.02095 0.01102 -3.12464 D125 -3.03234 0.00026 -0.02035 0.01234 -0.00783 -3.04017 D126 0.09448 -0.00119 0.00266 0.00090 0.00333 0.09781 D127 0.12901 -0.00123 -0.01764 -0.01055 -0.02796 0.10105 D128 -3.02735 -0.00268 0.00537 -0.02198 -0.01680 -3.04415 D129 3.07365 0.00053 0.02745 0.01422 0.04167 3.11532 D130 -1.11627 -0.00005 0.02803 0.01423 0.04226 -1.07400 D131 0.94690 0.00020 0.02557 0.01827 0.04384 0.99074 D132 0.80773 -0.00009 0.01568 -0.10607 -0.09039 0.71734 D133 -2.31289 -0.00081 0.00976 -0.08890 -0.07914 -2.39203 D134 3.01607 -0.00008 0.01461 -0.10136 -0.08675 2.92933 D135 -0.10455 -0.00080 0.00868 -0.08418 -0.07550 -0.18005 D136 -1.18695 -0.00018 0.01542 -0.10714 -0.09172 -1.27867 D137 1.97561 -0.00090 0.00949 -0.08996 -0.08047 1.89514 D138 -0.89197 -0.00005 -0.00078 0.00827 0.00749 -0.88447 D139 1.11974 -0.00017 -0.00032 0.00439 0.00406 1.12380 D140 -3.13414 0.00012 0.00015 0.00507 0.00522 -3.12891 D141 -1.12243 -0.00001 0.00061 0.00119 0.00180 -1.12064 D142 1.08371 0.00016 -0.00042 0.00741 0.00699 1.09070 D143 3.09541 0.00003 0.00004 0.00353 0.00356 3.09898 D144 3.05051 -0.00002 -0.00540 0.01205 0.00665 3.05716 D145 0.91123 0.00002 -0.00480 0.01226 0.00746 0.91869 D146 -1.12357 -0.00004 -0.00499 0.01110 0.00612 -1.11745 D147 -1.02349 -0.00002 -0.00694 0.01885 0.01190 -1.01158 D148 3.12042 0.00002 -0.00634 0.01906 0.01271 3.13313 D149 1.08562 -0.00004 -0.00653 0.01789 0.01137 1.09699 D150 1.01373 -0.00003 -0.00635 0.01826 0.01191 1.02564 D151 -1.12555 0.00001 -0.00575 0.01847 0.01271 -1.11283 D152 3.12284 -0.00005 -0.00593 0.01730 0.01137 3.13421 D153 3.13641 0.00045 0.00248 -0.00195 0.00053 3.13694 D154 0.01575 -0.00028 -0.00344 0.01520 0.01176 0.02751 D155 3.02765 -0.00010 -0.00110 -0.00106 -0.00217 3.02548 D156 -1.09850 -0.00005 -0.00086 0.00033 -0.00054 -1.09904 D157 0.95930 -0.00002 -0.00319 0.00354 0.00035 0.95964 D158 -1.12512 -0.00007 -0.00184 -0.00069 -0.00253 -1.12766 D159 1.03191 -0.00002 -0.00160 0.00070 -0.00090 1.03100 D160 3.08971 0.00001 -0.00393 0.00391 -0.00002 3.08969 D161 0.90891 -0.00006 -0.00187 -0.00074 -0.00261 0.90630 D162 3.06594 -0.00001 -0.00163 0.00065 -0.00098 3.06497 D163 -1.15944 0.00002 -0.00396 0.00387 -0.00010 -1.15953 D164 1.90034 -0.00020 0.00005 0.07292 0.07310 1.97344 D165 -1.22630 0.00118 -0.02251 0.08446 0.06180 -1.16450 D166 -0.24509 -0.00043 0.00133 0.06993 0.07140 -0.17369 D167 2.91145 0.00095 -0.02123 0.08147 0.06010 2.97155 D168 -2.30698 -0.00019 0.00077 0.07093 0.07183 -2.23514 D169 0.84957 0.00119 -0.02179 0.08247 0.06054 0.91010 Item Value Threshold Converged? Maximum Force 0.009611 0.002500 NO RMS Force 0.001381 0.001667 YES Maximum Displacement 2.452822 0.010000 NO RMS Displacement 0.385754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.111240 -3.011229 3.447747 2 6 0 7.471953 -2.357994 2.179835 3 6 0 8.079794 -1.012770 2.581969 4 8 0 9.046231 -0.920731 3.306009 5 8 0 7.422636 0.072879 2.102560 6 6 0 6.242031 -2.282891 1.267896 7 6 0 6.573886 -2.006135 -0.211581 8 6 0 5.305073 -1.850495 -1.039998 9 8 0 4.791181 -2.771529 -1.665349 10 7 0 4.742564 -0.601904 -0.996387 11 6 0 3.599372 -0.261622 -1.822417 12 6 0 3.726604 1.233923 -2.188497 13 8 0 4.830159 1.762854 -2.242487 14 6 0 2.304263 -0.708827 -1.111005 15 16 0 0.860709 -0.822404 -2.276236 16 7 0 2.568683 1.915106 -2.422475 17 6 0 2.575489 3.309874 -2.809884 18 6 0 1.831861 4.225161 -1.848793 19 8 0 1.170523 5.175878 -2.197194 20 8 0 2.006241 3.869494 -0.552571 21 7 0 -3.399132 2.347442 1.953357 22 6 0 -3.811455 3.617576 2.520555 23 6 0 -5.271477 3.940683 2.232482 24 8 0 -5.685921 4.960629 1.735662 25 8 0 -6.077117 2.913198 2.609527 26 6 0 -2.477051 2.267149 0.958483 27 8 0 -1.847439 3.214299 0.501950 28 6 0 -2.254046 0.810261 0.469688 29 7 0 -3.452898 0.286766 -0.179401 30 6 0 -1.047086 0.748119 -0.463712 31 16 0 -0.764115 -1.000011 -0.999882 32 6 0 -6.870938 -3.057590 -0.669918 33 6 0 -6.898565 -4.590701 -0.560034 34 8 0 -7.879675 -5.251805 -0.825447 35 8 0 -5.747445 -5.140013 -0.104095 36 7 0 -8.116894 -2.466518 -0.171119 37 6 0 -5.649606 -2.396995 -0.016753 38 6 0 -5.612567 -0.874933 -0.259795 39 6 0 -4.486343 -0.242770 0.535341 40 8 0 -4.492506 -0.207247 1.768608 41 1 0 7.931328 -3.023848 4.052648 42 1 0 6.862368 -3.982042 3.264710 43 1 0 8.282632 -2.882871 1.640630 44 1 0 7.898113 0.850807 2.451778 45 1 0 5.720367 -3.246871 1.326124 46 1 0 5.554968 -1.528765 1.665186 47 1 0 7.130191 -2.846699 -0.636834 48 1 0 7.192632 -1.107382 -0.300451 49 1 0 5.261052 0.159257 -0.580990 50 1 0 3.692089 -0.848307 -2.747132 51 1 0 2.469303 -1.714938 -0.723469 52 1 0 2.061528 -0.030994 -0.286492 53 1 0 1.682059 1.423272 -2.428308 54 1 0 2.139368 3.458760 -3.801681 55 1 0 3.625736 3.620531 -2.840385 56 1 0 1.504688 4.519540 -0.025368 57 1 0 -3.870338 1.489617 2.242081 58 1 0 -3.672061 3.601261 3.609688 59 1 0 -3.193261 4.403713 2.088764 60 1 0 -6.988909 3.172404 2.379288 61 1 0 -2.088204 0.190793 1.358336 62 1 0 -3.506339 0.323250 -1.188088 63 1 0 -0.167352 1.121451 0.063251 64 1 0 -1.204266 1.379239 -1.342400 65 1 0 -6.845523 -2.860194 -1.751461 66 1 0 -5.894373 -6.104973 -0.076770 67 1 0 -8.901527 -2.938990 -0.618360 68 1 0 -8.204771 -2.660656 0.826907 69 1 0 -4.736641 -2.863178 -0.400824 70 1 0 -5.665099 -2.578965 1.064371 71 1 0 -5.517650 -0.661157 -1.332296 72 1 0 -6.554636 -0.439455 0.082827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0789155 0.0291228 0.0253006 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4960.7832304549 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.06303017 A.U. after 15 cycles Convg = 0.4428D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010660213 RMS 0.001726696 Step number 11 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 9.70D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -1.55836 0.00001 0.00230 0.00230 0.00230 Eigenvalues --- 0.00231 0.00247 0.00370 0.00549 0.00723 Eigenvalues --- 0.00734 0.00744 0.01287 0.01378 0.01396 Eigenvalues --- 0.01421 0.01439 0.01452 0.01470 0.01617 Eigenvalues --- 0.01759 0.01834 0.01858 0.01985 0.02035 Eigenvalues --- 0.02048 0.02054 0.02084 0.02133 0.02199 Eigenvalues --- 0.02247 0.02286 0.02300 0.02382 0.02612 Eigenvalues --- 0.02679 0.02877 0.02977 0.03160 0.03405 Eigenvalues --- 0.03471 0.03874 0.03970 0.03977 0.03981 Eigenvalues --- 0.04057 0.04174 0.04421 0.04481 0.04508 Eigenvalues --- 0.04547 0.04576 0.04653 0.04730 0.04751 Eigenvalues --- 0.04813 0.04876 0.04939 0.05151 0.05184 Eigenvalues --- 0.05373 0.05467 0.05582 0.05604 0.05713 Eigenvalues --- 0.05729 0.05812 0.07008 0.07098 0.07118 Eigenvalues --- 0.07133 0.07417 0.07641 0.08185 0.08356 Eigenvalues --- 0.08906 0.09282 0.09513 0.10277 0.10520 Eigenvalues --- 0.11020 0.11327 0.12113 0.12682 0.12717 Eigenvalues --- 0.12792 0.13403 0.13627 0.13807 0.13863 Eigenvalues --- 0.15632 0.15890 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16006 Eigenvalues --- 0.16090 0.16990 0.18250 0.18267 0.18494 Eigenvalues --- 0.18766 0.18896 0.19157 0.19347 0.20414 Eigenvalues --- 0.21668 0.21919 0.21953 0.21988 0.22007 Eigenvalues --- 0.22029 0.22092 0.22104 0.22456 0.23200 Eigenvalues --- 0.23308 0.24144 0.24675 0.24947 0.24986 Eigenvalues --- 0.24992 0.24996 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25005 0.25046 0.25123 Eigenvalues --- 0.25198 0.25224 0.25544 0.26417 0.26756 Eigenvalues --- 0.27012 0.27129 0.27139 0.27226 0.27778 Eigenvalues --- 0.28249 0.34055 0.34117 0.34138 0.34212 Eigenvalues --- 0.34218 0.34229 0.34284 0.34300 0.34301 Eigenvalues --- 0.34313 0.34348 0.34365 0.34367 0.34394 Eigenvalues --- 0.34458 0.34460 0.34464 0.34496 0.34616 Eigenvalues --- 0.34692 0.34767 0.35072 0.35450 0.35623 Eigenvalues --- 0.37188 0.37664 0.38146 0.38225 0.38475 Eigenvalues --- 0.38679 0.40329 0.43418 0.43932 0.43939 Eigenvalues --- 0.43994 0.44003 0.45410 0.46492 0.47148 Eigenvalues --- 0.49231 0.60716 0.60915 0.61209 0.62571 Eigenvalues --- 0.64952 0.66166 0.67091 0.67607 0.70943 Eigenvalues --- 0.76630 0.76863 0.76908 0.82297 0.91954 Eigenvalues --- 0.92118 0.92324 0.93282 0.93528 0.93870 Eigenvalues --- 0.94061 0.94172 0.94175 0.94424 1.00767 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.558355 Eigenvector: 1 R1 -0.00468 R2 0.00062 R3 0.00569 R4 0.07055 R5 0.03063 R6 -0.01030 R7 -0.03017 R8 0.07716 R9 -0.00423 R10 0.06567 R11 0.00814 R12 0.02951 R13 -0.01530 R14 0.00716 R15 -0.09751 R16 0.00001 R17 -0.01812 R18 -0.03833 R19 -0.03053 R20 0.01200 R21 -0.00115 R22 -0.00156 R23 -0.03395 R24 0.01174 R25 0.01126 R26 0.00374 R27 0.02012 R28 -0.06489 R29 -0.02291 R30 0.01866 R31 -0.03379 R32 -0.00694 R33 0.00702 R34 0.01148 R35 0.04745 R36 -0.02328 R37 -0.02723 R38 -0.01601 R39 0.03357 R40 -0.02335 R41 -0.00230 R42 0.00643 R43 -0.00745 R44 0.06854 R45 -0.01284 R46 -0.03924 R47 -0.03075 R48 0.01236 R49 -0.04262 R50 -0.00469 R51 -0.04970 R52 -0.00513 R53 -0.02210 R54 -0.01098 R55 0.00433 R56 -0.00585 R57 0.00768 R58 -0.00217 R59 -0.01208 R60 -0.01145 R61 0.05051 R62 -0.01291 R63 0.00070 R64 -0.00261 R65 0.03141 R66 0.00174 R67 -0.00228 R68 -0.03621 R69 0.00039 R70 -0.01147 R71 0.03797 A1 -0.00839 A2 0.01557 A3 -0.00692 A4 -0.11441 A5 -0.05707 A6 0.02925 A7 0.21912 A8 0.00116 A9 -0.06925 A10 -0.07367 A11 0.15882 A12 -0.09043 A13 0.00005 A14 0.24569 A15 -0.06276 A16 -0.12205 A17 -0.14680 A18 0.02876 A19 0.04348 A20 -0.04514 A21 0.01302 A22 0.03095 A23 -0.00126 A24 0.00626 A25 -0.00384 A26 0.06227 A27 -0.03008 A28 -0.03195 A29 -0.02805 A30 -0.04079 A31 0.06991 A32 -0.06690 A33 -0.04354 A34 0.03340 A35 0.18677 A36 -0.02928 A37 -0.08948 A38 -0.07083 A39 0.19122 A40 -0.12067 A41 -0.09280 A42 -0.02813 A43 0.06118 A44 -0.03485 A45 0.08487 A46 0.00474 A47 0.16893 A48 -0.14377 A49 0.13950 A50 0.00382 A51 0.09489 A52 -0.04882 A53 -0.00310 A54 0.02223 A55 -0.08307 A56 0.01267 A57 0.02693 A58 -0.03194 A59 0.00464 A60 -0.00259 A61 -0.01285 A62 -0.00928 A63 0.02350 A64 0.02081 A65 -0.01558 A66 0.00344 A67 -0.00426 A68 -0.01357 A69 0.00920 A70 0.01725 A71 -0.01449 A72 -0.00284 A73 -0.00812 A74 0.03018 A75 -0.04563 A76 0.01477 A77 -0.04458 A78 0.08352 A79 -0.03100 A80 -0.04710 A81 0.04400 A82 -0.00665 A83 -0.00134 A84 0.00599 A85 -0.00465 A86 -0.10409 A87 0.01891 A88 0.02440 A89 0.05263 A90 0.00772 A91 0.00335 A92 0.24285 A93 0.00581 A94 0.00883 A95 -0.01343 A96 -0.00650 A97 0.00043 A98 0.00397 A99 -0.02205 A100 -0.00137 A101 0.02160 A102 -0.00585 A103 -0.00313 A104 0.00774 A105 0.00218 A106 0.01405 A107 -0.00511 A108 -0.00483 A109 -0.00392 A110 -0.00456 A111 0.00386 A112 -0.02341 A113 0.00915 A114 0.01193 A115 0.00577 A116 -0.00283 A117 0.00002 A118 0.01905 A119 -0.03172 A120 0.01274 D1 0.06290 D2 -0.09756 D3 0.01206 D4 0.06727 D5 -0.09319 D6 0.01643 D7 -0.04212 D8 0.10862 D9 -0.06420 D10 0.08653 D11 -0.02395 D12 0.12678 D13 0.13461 D14 0.06003 D15 0.01486 D16 0.17824 D17 0.10367 D18 0.05849 D19 0.08816 D20 0.01359 D21 -0.03159 D22 -0.07728 D23 0.07261 D24 -0.02613 D25 -0.00463 D26 -0.02757 D27 0.00061 D28 0.02211 D29 -0.00083 D30 0.01950 D31 0.04100 D32 0.01806 D33 0.00638 D34 0.01197 D35 -0.00462 D36 0.00097 D37 -0.00658 D38 -0.00099 D39 0.01097 D40 -0.00462 D41 0.01892 D42 0.00333 D43 0.07365 D44 -0.08521 D45 0.02398 D46 0.07192 D47 -0.08694 D48 0.02225 D49 0.05301 D50 0.07303 D51 0.07307 D52 0.09309 D53 0.06228 D54 0.08229 D55 0.10442 D56 -0.00832 D57 0.01586 D58 0.09232 D59 -0.02042 D60 0.00376 D61 0.07277 D62 -0.03997 D63 -0.01579 D64 0.06991 D65 0.06596 D66 0.08992 D67 0.08596 D68 -0.13884 D69 -0.03206 D70 -0.06309 D71 0.11689 D72 0.09981 D73 0.03696 D74 0.05066 D75 0.09444 D76 0.03159 D77 0.04529 D78 0.00199 D79 0.02950 D80 0.02052 D81 0.04802 D82 0.00421 D83 0.03172 D84 -0.07139 D85 -0.04424 D86 0.00876 D87 0.00632 D88 0.01044 D89 -0.00902 D90 -0.01145 D91 -0.00734 D92 0.03548 D93 0.01320 D94 0.05123 D95 0.02894 D96 0.01297 D97 -0.02678 D98 0.02218 D99 -0.01757 D100 0.02113 D101 -0.01862 D102 0.02174 D103 -0.01677 D104 0.05260 D105 0.02031 D106 0.04156 D107 0.03143 D108 -0.00086 D109 0.02039 D110 0.05719 D111 0.05055 D112 0.01497 D113 0.00833 D114 0.02244 D115 0.01580 D116 0.04816 D117 0.03571 D118 0.00518 D119 0.01752 D120 0.00506 D121 -0.02547 D122 0.03820 D123 0.02575 D124 -0.00478 D125 0.00762 D126 0.03059 D127 0.01436 D128 0.03733 D129 -0.02324 D130 -0.03216 D131 0.00803 D132 -0.03145 D133 0.03021 D134 -0.02813 D135 0.03353 D136 -0.02733 D137 0.03434 D138 0.00569 D139 0.01070 D140 -0.00556 D141 -0.00055 D142 -0.00707 D143 -0.00206 D144 -0.00401 D145 -0.00490 D146 -0.00384 D147 0.00563 D148 0.00474 D149 0.00580 D150 0.00481 D151 0.00392 D152 0.00498 D153 -0.03039 D154 0.03206 D155 -0.00180 D156 -0.00436 D157 0.00819 D158 -0.00146 D159 -0.00401 D160 0.00853 D161 -0.00165 D162 -0.00421 D163 0.00834 D164 0.01523 D165 -0.00791 D166 0.01613 D167 -0.00702 D168 0.01450 D169 -0.00864 Cosine: 0.924 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.18110693 RMS(Int)= 0.00838955 Iteration 2 RMS(Cart)= 0.01657072 RMS(Int)= 0.00014035 Iteration 3 RMS(Cart)= 0.00021233 RMS(Int)= 0.00009608 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78017 -0.00004 0.00000 -0.00096 -0.00096 2.77920 R2 1.92586 -0.00001 0.00000 -0.00009 -0.00009 1.92577 R3 1.92522 -0.00014 0.00000 -0.00034 -0.00034 1.92488 R4 2.89122 -0.00033 0.00000 0.00039 0.00039 2.89162 R5 2.89688 0.00036 0.00000 0.00307 0.00307 2.89995 R6 2.09021 0.00044 0.00000 0.00121 0.00121 2.09142 R7 2.28860 -0.00023 0.00000 -0.00090 -0.00090 2.28770 R8 2.56358 -0.00244 0.00000 0.00197 0.00197 2.56555 R9 1.84498 0.00031 0.00000 -0.00049 -0.00049 1.84450 R10 2.91261 -0.00049 0.00000 0.00167 0.00167 2.91429 R11 2.07421 -0.00022 0.00000 -0.00041 -0.00041 2.07381 R12 2.06888 -0.00058 0.00000 -0.00025 -0.00025 2.06864 R13 2.87858 0.00032 0.00000 -0.00065 -0.00065 2.87793 R14 2.06738 -0.00002 0.00000 0.00027 0.00027 2.06765 R15 2.06880 0.00119 0.00000 -0.00084 -0.00084 2.06796 R16 2.31710 0.00040 0.00000 0.00193 0.00193 2.31903 R17 2.58920 -0.00012 0.00000 -0.00316 -0.00316 2.58604 R18 2.74174 -0.00006 0.00000 -0.00415 -0.00415 2.73759 R19 1.90923 0.00103 0.00000 0.00077 0.00077 1.91000 R20 2.91952 0.00016 0.00000 -0.00070 -0.00070 2.91883 R21 2.91741 0.00163 0.00000 0.00588 0.00588 2.92329 R22 2.07689 0.00064 0.00000 0.00351 0.00351 2.08040 R23 2.31483 0.00211 0.00000 0.00357 0.00357 2.31840 R24 2.57692 -0.00234 0.00000 -0.00626 -0.00626 2.57066 R25 3.51230 -0.00003 0.00000 0.00230 0.00230 3.51461 R26 2.06117 -0.00025 0.00000 -0.00133 -0.00133 2.05984 R27 2.06854 -0.00076 0.00000 -0.00173 -0.00173 2.06681 R28 3.91893 0.00192 0.00000 -0.00526 -0.00526 3.91367 R29 2.73554 0.00012 0.00000 -0.00356 -0.00356 2.73199 R30 1.91603 -0.00002 0.00000 0.00257 0.00257 1.91861 R31 2.87489 0.00107 0.00000 0.00038 0.00038 2.87526 R32 2.06666 0.00027 0.00000 0.00055 0.00055 2.06722 R33 2.07049 -0.00015 0.00000 0.00024 0.00024 2.07073 R34 2.28541 -0.00105 0.00000 -0.00128 -0.00128 2.28412 R35 2.56133 -0.00224 0.00000 0.00050 0.00050 2.56182 R36 1.84387 0.00072 0.00000 0.00010 0.00010 1.84397 R37 2.74171 0.00086 0.00000 -0.00162 -0.00162 2.74009 R38 2.56784 -0.00011 0.00000 -0.00171 -0.00171 2.56613 R39 1.92832 0.00041 0.00000 0.00183 0.00183 1.93015 R40 2.87776 0.00075 0.00000 -0.00055 -0.00055 2.87720 R41 2.07518 0.00009 0.00000 0.00036 0.00036 2.07554 R42 2.05852 0.00013 0.00000 0.00066 0.00066 2.05917 R43 2.28249 -0.00039 0.00000 -0.00131 -0.00131 2.28118 R44 2.56818 -0.00229 0.00000 0.00270 0.00270 2.57088 R45 1.84339 0.00027 0.00000 -0.00053 -0.00053 1.84286 R46 2.31592 0.00092 0.00000 0.00091 0.00091 2.31683 R47 2.93436 0.00500 0.00000 0.00487 0.00487 2.93923 R48 2.75965 0.00561 0.00000 0.00671 0.00671 2.76637 R49 2.88569 -0.00067 0.00000 -0.00629 -0.00629 2.87940 R50 2.07090 0.00019 0.00000 -0.00025 -0.00025 2.07065 R51 2.57674 0.00241 0.00000 -0.00135 -0.00135 2.57539 R52 1.91006 0.00015 0.00000 -0.00017 -0.00017 1.90989 R53 3.49651 0.00037 0.00000 0.00102 0.00102 3.49753 R54 2.06231 0.00030 0.00000 0.00034 0.00034 2.06265 R55 2.06587 0.00022 0.00000 0.00090 0.00090 2.06677 R56 2.90506 0.00031 0.00000 0.00065 0.00065 2.90572 R57 2.77125 -0.00053 0.00000 -0.00243 -0.00243 2.76882 R58 2.89977 -0.00022 0.00000 -0.00018 -0.00018 2.89958 R59 2.07814 0.00056 0.00000 0.00138 0.00138 2.07951 R60 2.29123 -0.00056 0.00000 -0.00136 -0.00136 2.28987 R61 2.55966 -0.00184 0.00000 0.00193 0.00193 2.56158 R62 1.84525 0.00036 0.00000 -0.00045 -0.00045 1.84480 R63 1.92613 -0.00001 0.00000 -0.00002 -0.00002 1.92612 R64 1.92851 0.00017 0.00000 0.00013 0.00013 1.92864 R65 2.91356 -0.00088 0.00000 -0.00004 -0.00004 2.91352 R66 2.06866 -0.00006 0.00000 -0.00039 -0.00039 2.06827 R67 2.07197 0.00012 0.00000 -0.00012 -0.00012 2.07185 R68 2.86607 0.00009 0.00000 -0.00238 -0.00238 2.86369 R69 2.07437 -0.00025 0.00000 -0.00052 -0.00052 2.07385 R70 2.06536 0.00037 0.00000 0.00039 0.00039 2.06575 R71 2.33153 0.00144 0.00000 0.00210 0.00210 2.33363 A1 1.89625 0.00029 0.00000 0.00097 0.00097 1.89721 A2 1.90516 -0.00028 0.00000 0.00132 0.00132 1.90648 A3 1.86650 0.00006 0.00000 0.00045 0.00044 1.86695 A4 1.83515 0.00094 0.00000 -0.00161 -0.00162 1.83354 A5 1.91529 0.00060 0.00000 -0.00228 -0.00231 1.91298 A6 1.97048 -0.00031 0.00000 -0.00620 -0.00622 1.96426 A7 2.01754 -0.00182 0.00000 0.01310 0.01310 2.03065 A8 1.82780 -0.00011 0.00000 0.00203 0.00203 1.82983 A9 1.89788 0.00062 0.00000 -0.00484 -0.00488 1.89300 A10 2.14241 0.00121 0.00000 -0.00059 -0.00115 2.14127 A11 2.00238 -0.00106 0.00000 0.00322 0.00266 2.00504 A12 2.13770 -0.00009 0.00000 -0.00479 -0.00535 2.13235 A13 1.84974 -0.00029 0.00000 -0.00253 -0.00253 1.84720 A14 1.99005 -0.00266 0.00000 0.00796 0.00788 1.99793 A15 1.88255 0.00060 0.00000 -0.00815 -0.00814 1.87442 A16 1.89798 0.00160 0.00000 0.00519 0.00506 1.90304 A17 1.88699 0.00159 0.00000 -0.01204 -0.01202 1.87497 A18 1.93882 -0.00043 0.00000 0.00854 0.00844 1.94726 A19 1.86235 -0.00056 0.00000 -0.00288 -0.00283 1.85951 A20 1.94017 0.00072 0.00000 -0.00302 -0.00303 1.93714 A21 1.92265 -0.00018 0.00000 -0.00040 -0.00041 1.92224 A22 1.92519 -0.00042 0.00000 0.00216 0.00216 1.92735 A23 1.86572 -0.00017 0.00000 -0.00178 -0.00178 1.86393 A24 1.92063 -0.00008 0.00000 0.00219 0.00220 1.92283 A25 1.88790 0.00013 0.00000 0.00084 0.00084 1.88874 A26 2.15281 -0.00077 0.00000 0.00100 0.00100 2.15381 A27 2.00178 0.00054 0.00000 0.00107 0.00107 2.00285 A28 2.12785 0.00022 0.00000 -0.00210 -0.00210 2.12575 A29 2.11659 -0.00037 0.00000 -0.00685 -0.00759 2.10900 A30 2.08168 0.00172 0.00000 0.00393 0.00308 2.08475 A31 2.05076 -0.00155 0.00000 -0.01440 -0.01508 2.03568 A32 1.87240 0.00081 0.00000 -0.00775 -0.00787 1.86453 A33 1.90784 0.00051 0.00000 -0.00244 -0.00259 1.90526 A34 1.86226 -0.00087 0.00000 0.00484 0.00486 1.86712 A35 2.04731 -0.00306 0.00000 -0.01281 -0.01288 2.03444 A36 1.88644 0.00059 0.00000 0.01423 0.01428 1.90072 A37 1.87953 0.00213 0.00000 0.00567 0.00571 1.88525 A38 2.09743 0.00101 0.00000 0.00419 0.00419 2.10161 A39 2.04236 -0.00363 0.00000 -0.00651 -0.00651 2.03585 A40 2.14328 0.00263 0.00000 0.00234 0.00234 2.14562 A41 1.96098 0.00252 0.00000 0.00550 0.00550 1.96648 A42 1.87968 -0.00023 0.00000 0.00039 0.00039 1.88007 A43 1.93237 -0.00077 0.00000 -0.00321 -0.00321 1.92917 A44 1.85866 0.00099 0.00000 -0.00344 -0.00345 1.85521 A45 1.91542 -0.00235 0.00000 -0.00468 -0.00468 1.91074 A46 1.91466 -0.00008 0.00000 0.00572 0.00572 1.92038 A47 1.80072 -0.00506 0.00000 -0.00690 -0.00690 1.79382 A48 2.12143 0.00211 0.00000 0.00096 0.00096 2.12239 A49 2.09578 -0.00318 0.00000 -0.00417 -0.00417 2.09161 A50 2.06003 0.00107 0.00000 0.00310 0.00310 2.06313 A51 1.99141 -0.00135 0.00000 0.00634 0.00633 1.99774 A52 1.95196 0.00102 0.00000 0.00104 0.00104 1.95300 A53 1.85996 -0.00013 0.00000 0.00373 0.00373 1.86368 A54 1.87139 -0.00072 0.00000 -0.00439 -0.00439 1.86700 A55 1.89183 0.00159 0.00000 -0.00181 -0.00183 1.88999 A56 1.89485 -0.00032 0.00000 -0.00552 -0.00553 1.88932 A57 2.16308 -0.00056 0.00000 -0.00561 -0.00563 2.15745 A58 1.96427 0.00080 0.00000 0.00399 0.00398 1.96825 A59 2.15573 -0.00023 0.00000 0.00175 0.00174 2.15746 A60 1.85019 -0.00050 0.00000 -0.00367 -0.00367 1.84652 A61 2.13034 -0.00201 0.00000 -0.00453 -0.00455 2.12580 A62 2.08759 0.00119 0.00000 -0.00052 -0.00054 2.08706 A63 2.06103 0.00078 0.00000 0.00416 0.00414 2.06517 A64 1.96521 0.00005 0.00000 0.00995 0.00994 1.97515 A65 1.91628 0.00024 0.00000 -0.00194 -0.00193 1.91436 A66 1.89182 0.00022 0.00000 0.00347 0.00346 1.89529 A67 1.88859 -0.00008 0.00000 -0.00499 -0.00499 1.88359 A68 1.89230 -0.00011 0.00000 -0.00387 -0.00391 1.88839 A69 1.90903 -0.00034 0.00000 -0.00294 -0.00295 1.90607 A70 2.19685 -0.00026 0.00000 -0.00057 -0.00058 2.19626 A71 1.93420 0.00080 0.00000 0.00176 0.00175 1.93595 A72 2.15213 -0.00054 0.00000 -0.00121 -0.00122 2.15092 A73 1.86265 -0.00067 0.00000 -0.00526 -0.00526 1.85738 A74 2.18424 -0.00492 0.00000 -0.00669 -0.00669 2.17755 A75 1.96423 0.01066 0.00000 0.01500 0.01500 1.97923 A76 2.13420 -0.00573 0.00000 -0.00846 -0.00846 2.12574 A77 1.93729 0.00872 0.00000 0.01644 0.01628 1.95357 A78 1.92208 -0.00809 0.00000 -0.01672 -0.01667 1.90541 A79 1.87217 0.00180 0.00000 0.00454 0.00439 1.87656 A80 1.94184 -0.00219 0.00000 -0.01101 -0.01093 1.93091 A81 1.85670 -0.00131 0.00000 0.00883 0.00873 1.86543 A82 1.93162 0.00158 0.00000 -0.00051 -0.00048 1.93114 A83 2.12754 0.00874 0.00000 0.01420 0.01404 2.14158 A84 2.06466 -0.00403 0.00000 -0.00469 -0.00485 2.05980 A85 2.09099 -0.00471 0.00000 -0.00952 -0.00968 2.08131 A86 1.91394 0.00266 0.00000 0.00199 0.00199 1.91594 A87 1.90506 -0.00120 0.00000 -0.00251 -0.00251 1.90255 A88 1.93282 -0.00048 0.00000 0.00018 0.00018 1.93300 A89 1.91755 -0.00092 0.00000 -0.00009 -0.00009 1.91746 A90 1.91188 -0.00032 0.00000 -0.00085 -0.00085 1.91103 A91 1.88233 0.00019 0.00000 0.00125 0.00125 1.88359 A92 1.78980 -0.00495 0.00000 -0.00620 -0.00620 1.78360 A93 1.94161 -0.00004 0.00000 0.00458 0.00458 1.94620 A94 1.99677 -0.00039 0.00000 -0.00229 -0.00230 1.99447 A95 1.82319 0.00040 0.00000 -0.00208 -0.00208 1.82111 A96 1.93685 0.00023 0.00000 0.00122 0.00122 1.93808 A97 1.85647 -0.00003 0.00000 0.00070 0.00070 1.85717 A98 1.89965 -0.00014 0.00000 -0.00235 -0.00236 1.89729 A99 2.14441 0.00092 0.00000 0.00213 0.00212 2.14653 A100 1.99679 -0.00008 0.00000 -0.00177 -0.00178 1.99502 A101 2.14152 -0.00078 0.00000 -0.00060 -0.00061 2.14091 A102 1.85700 -0.00050 0.00000 -0.00394 -0.00394 1.85305 A103 1.89438 0.00011 0.00000 -0.00027 -0.00027 1.89411 A104 1.90617 -0.00016 0.00000 -0.00131 -0.00131 1.90486 A105 1.84902 -0.00016 0.00000 -0.00312 -0.00312 1.84590 A106 1.95736 -0.00062 0.00000 -0.00018 -0.00018 1.95719 A107 1.90829 0.00028 0.00000 0.00062 0.00062 1.90891 A108 1.91454 0.00017 0.00000 0.00082 0.00082 1.91536 A109 1.92311 0.00013 0.00000 -0.00089 -0.00089 1.92222 A110 1.89612 0.00021 0.00000 -0.00107 -0.00107 1.89505 A111 1.86195 -0.00015 0.00000 0.00074 0.00074 1.86268 A112 1.92482 0.00117 0.00000 0.00107 0.00106 1.92589 A113 1.92661 -0.00020 0.00000 0.00192 0.00191 1.92852 A114 1.89993 -0.00040 0.00000 -0.00041 -0.00041 1.89952 A115 1.94641 -0.00045 0.00000 0.00109 0.00109 1.94750 A116 1.88561 -0.00028 0.00000 -0.00345 -0.00345 1.88216 A117 1.87887 0.00013 0.00000 -0.00042 -0.00042 1.87845 A118 2.03740 -0.00264 0.00000 -0.00155 -0.00156 2.03585 A119 2.11362 0.00624 0.00000 0.00722 0.00722 2.12084 A120 2.13215 -0.00360 0.00000 -0.00565 -0.00566 2.12650 D1 -0.92783 -0.00035 0.00000 0.01093 0.01092 -0.91691 D2 -3.10836 0.00092 0.00000 -0.00260 -0.00259 -3.11095 D3 1.05471 -0.00009 0.00000 0.00943 0.00943 1.06414 D4 -2.95737 -0.00043 0.00000 0.00914 0.00913 -2.94824 D5 1.14529 0.00084 0.00000 -0.00439 -0.00438 1.14090 D6 -0.97483 -0.00017 0.00000 0.00764 0.00764 -0.96719 D7 1.01664 0.00026 0.00000 -0.05644 -0.05645 0.96019 D8 -2.08579 -0.00153 0.00000 0.00454 0.00454 -2.08125 D9 3.13152 0.00059 0.00000 -0.05254 -0.05256 3.07896 D10 0.02908 -0.00119 0.00000 0.00844 0.00844 0.03752 D11 -1.06391 0.00024 0.00000 -0.04963 -0.04962 -1.11353 D12 2.11684 -0.00155 0.00000 0.01135 0.01138 2.12822 D13 -2.84543 -0.00130 0.00000 0.12939 0.12940 -2.71602 D14 -0.74953 -0.00054 0.00000 0.11347 0.11347 -0.63606 D15 1.26386 -0.00006 0.00000 0.10846 0.10844 1.37230 D16 1.36666 -0.00174 0.00000 0.12438 0.12439 1.49105 D17 -2.82063 -0.00098 0.00000 0.10846 0.10846 -2.71218 D18 -0.80724 -0.00050 0.00000 0.10345 0.10343 -0.70382 D19 -0.68230 -0.00089 0.00000 0.11699 0.11702 -0.56528 D20 1.41360 -0.00014 0.00000 0.10107 0.10108 1.51468 D21 -2.85620 0.00035 0.00000 0.09606 0.09605 -2.76015 D22 3.11556 0.00095 0.00000 -0.02578 -0.02571 3.08985 D23 0.01301 -0.00086 0.00000 0.03491 0.03484 0.04784 D24 -3.07404 0.00007 0.00000 -0.00823 -0.00826 -3.08230 D25 1.14434 -0.00006 0.00000 -0.00388 -0.00391 1.14043 D26 -0.93858 0.00016 0.00000 -0.00602 -0.00604 -0.94462 D27 1.11574 -0.00012 0.00000 0.00550 0.00549 1.12123 D28 -0.94907 -0.00025 0.00000 0.00985 0.00985 -0.93922 D29 -3.03198 -0.00003 0.00000 0.00772 0.00771 -3.02427 D30 -0.92214 -0.00016 0.00000 0.01138 0.01141 -0.91073 D31 -2.98695 -0.00028 0.00000 0.01573 0.01577 -2.97118 D32 1.21332 -0.00006 0.00000 0.01360 0.01363 1.22695 D33 -1.65559 0.00012 0.00000 0.01572 0.01572 -1.63988 D34 1.44519 -0.00012 0.00000 0.01495 0.01494 1.46014 D35 0.44325 0.00021 0.00000 0.01237 0.01237 0.45563 D36 -2.73915 -0.00003 0.00000 0.01160 0.01160 -2.72755 D37 2.48949 0.00022 0.00000 0.01352 0.01352 2.50301 D38 -0.69291 -0.00002 0.00000 0.01274 0.01274 -0.68017 D39 3.04641 -0.00035 0.00000 -0.01575 -0.01591 3.03050 D40 0.18957 0.00073 0.00000 0.05708 0.05724 0.24680 D41 -0.13534 -0.00061 0.00000 -0.01643 -0.01659 -0.15193 D42 -2.99219 0.00046 0.00000 0.05640 0.05655 -2.93563 D43 -2.57043 -0.00186 0.00000 -0.09419 -0.09437 -2.66480 D44 1.47573 0.00108 0.00000 -0.07113 -0.07133 1.40440 D45 -0.55209 -0.00122 0.00000 -0.07916 -0.07935 -0.63144 D46 0.29126 -0.00241 0.00000 -0.16292 -0.16273 0.12853 D47 -1.94576 0.00053 0.00000 -0.13987 -0.13968 -2.08545 D48 2.30960 -0.00176 0.00000 -0.14789 -0.14771 2.16189 D49 0.47844 -0.00214 0.00000 -0.16377 -0.16382 0.31463 D50 -2.64765 -0.00301 0.00000 -0.16509 -0.16514 -2.81278 D51 2.63201 -0.00298 0.00000 -0.18253 -0.18248 2.44953 D52 -0.49408 -0.00385 0.00000 -0.18385 -0.18380 -0.67788 D53 -1.52379 -0.00183 0.00000 -0.17250 -0.17250 -1.69629 D54 1.63331 -0.00271 0.00000 -0.17382 -0.17383 1.45948 D55 -2.82266 -0.00223 0.00000 0.01740 0.01741 -2.80525 D56 -0.78123 0.00026 0.00000 0.01656 0.01658 -0.76465 D57 1.31204 -0.00043 0.00000 0.02189 0.02191 1.33395 D58 1.32509 -0.00147 0.00000 0.03938 0.03936 1.36445 D59 -2.91666 0.00102 0.00000 0.03854 0.03852 -2.87814 D60 -0.82340 0.00033 0.00000 0.04388 0.04386 -0.77954 D61 -0.80587 -0.00184 0.00000 0.02490 0.02490 -0.78096 D62 1.23557 0.00066 0.00000 0.02406 0.02407 1.25964 D63 -2.95435 -0.00004 0.00000 0.02940 0.02940 -2.92495 D64 -3.11032 -0.00138 0.00000 0.00093 0.00093 -3.10939 D65 -0.08791 -0.00141 0.00000 -0.00002 -0.00002 -0.08793 D66 0.04722 -0.00226 0.00000 -0.00045 -0.00045 0.04677 D67 3.06963 -0.00229 0.00000 -0.00139 -0.00139 3.06823 D68 -2.92267 0.00195 0.00000 0.07561 0.07561 -2.84706 D69 1.30657 0.00023 0.00000 0.07425 0.07425 1.38082 D70 -0.76469 0.00101 0.00000 0.07191 0.07190 -0.69279 D71 1.39081 -0.00095 0.00000 0.00302 0.00302 1.39384 D72 -2.10123 -0.00206 0.00000 -0.00105 -0.00106 -2.10229 D73 2.05409 -0.00088 0.00000 -0.00079 -0.00080 2.05329 D74 -0.01408 -0.00097 0.00000 0.00302 0.00303 -0.01104 D75 1.15719 -0.00176 0.00000 0.00036 0.00035 1.15754 D76 -0.97068 -0.00057 0.00000 0.00062 0.00061 -0.97006 D77 -3.03884 -0.00067 0.00000 0.00443 0.00444 -3.03440 D78 -2.49399 -0.00067 0.00000 -0.07939 -0.07940 -2.57338 D79 0.66253 -0.00109 0.00000 -0.08874 -0.08873 0.57380 D80 -0.32238 -0.00083 0.00000 -0.07704 -0.07706 -0.39944 D81 2.83414 -0.00124 0.00000 -0.08639 -0.08639 2.74774 D82 1.72010 -0.00076 0.00000 -0.08679 -0.08679 1.63331 D83 -1.40657 -0.00118 0.00000 -0.09614 -0.09612 -1.50269 D84 3.12797 0.00141 0.00000 0.00981 0.00982 3.13780 D85 0.00123 0.00100 0.00000 0.00058 0.00056 0.00179 D86 1.99306 -0.00033 0.00000 -0.01385 -0.01383 1.97922 D87 -2.18471 -0.00023 0.00000 -0.01493 -0.01492 -2.19963 D88 -0.10030 -0.00036 0.00000 -0.01754 -0.01755 -0.11785 D89 -1.04810 0.00007 0.00000 -0.00345 -0.00344 -1.05154 D90 1.05732 0.00017 0.00000 -0.00453 -0.00453 1.05279 D91 -3.14146 0.00003 0.00000 -0.00714 -0.00716 3.13457 D92 0.08403 -0.00059 0.00000 0.01802 0.01803 0.10206 D93 -3.09136 -0.00020 0.00000 0.01322 0.01322 -3.07814 D94 3.12665 -0.00096 0.00000 0.00753 0.00752 3.13417 D95 -0.04874 -0.00057 0.00000 0.00272 0.00271 -0.04603 D96 -2.21752 -0.00078 0.00000 -0.05568 -0.05568 -2.27320 D97 0.92182 0.00020 0.00000 -0.06502 -0.06502 0.85680 D98 1.94443 -0.00107 0.00000 -0.05617 -0.05616 1.88827 D99 -1.19942 -0.00008 0.00000 -0.06552 -0.06550 -1.26492 D100 -0.12444 -0.00055 0.00000 -0.04774 -0.04775 -0.17219 D101 3.01490 0.00043 0.00000 -0.05708 -0.05710 2.95781 D102 -3.11742 -0.00065 0.00000 -0.00075 -0.00075 -3.11818 D103 0.02199 0.00030 0.00000 -0.00981 -0.00981 0.01217 D104 1.15556 0.00187 0.00000 0.03771 0.03778 1.19334 D105 -2.96929 -0.00056 0.00000 0.02330 0.02326 -2.94604 D106 -0.86601 -0.00223 0.00000 0.01580 0.01577 -0.85024 D107 -2.01872 0.00226 0.00000 0.03308 0.03315 -1.98557 D108 0.13961 -0.00018 0.00000 0.01867 0.01863 0.15824 D109 2.24289 -0.00185 0.00000 0.01117 0.01114 2.25403 D110 -1.44576 -0.00673 0.00000 -0.02639 -0.02649 -1.47226 D111 1.69620 -0.00513 0.00000 0.00724 0.00717 1.70337 D112 2.69043 -0.00098 0.00000 -0.00878 -0.00878 2.68166 D113 -0.45079 0.00062 0.00000 0.02485 0.02489 -0.42590 D114 0.58535 -0.00083 0.00000 -0.00739 -0.00735 0.57800 D115 -2.55588 0.00078 0.00000 0.02624 0.02632 -2.52955 D116 3.11368 -0.00270 0.00000 -0.00259 -0.00264 3.11104 D117 1.01221 -0.00246 0.00000 -0.00215 -0.00220 1.01001 D118 -1.05753 -0.00166 0.00000 -0.00224 -0.00229 -1.05981 D119 -1.01382 0.00120 0.00000 -0.00109 -0.00104 -1.01486 D120 -3.11529 0.00144 0.00000 -0.00065 -0.00060 -3.11588 D121 1.09816 0.00223 0.00000 -0.00073 -0.00068 1.09748 D122 1.04656 -0.00082 0.00000 0.00260 0.00260 1.04916 D123 -1.05490 -0.00058 0.00000 0.00304 0.00304 -1.05186 D124 -3.12464 0.00022 0.00000 0.00296 0.00295 -3.12169 D125 -3.04017 0.00012 0.00000 -0.00206 -0.00210 -3.04227 D126 0.09781 -0.00175 0.00000 0.00282 0.00280 0.10061 D127 0.10105 -0.00151 0.00000 -0.03619 -0.03617 0.06489 D128 -3.04415 -0.00337 0.00000 -0.03131 -0.03126 -3.07541 D129 3.11532 0.00092 0.00000 0.04086 0.04086 -3.12701 D130 -1.07400 0.00054 0.00000 0.03895 0.03895 -1.03505 D131 0.99074 0.00003 0.00000 0.03992 0.03992 1.03066 D132 0.71734 0.00047 0.00000 -0.08319 -0.08320 0.63415 D133 -2.39203 -0.00135 0.00000 -0.07538 -0.07538 -2.46741 D134 2.92933 0.00042 0.00000 -0.07948 -0.07949 2.84984 D135 -0.18005 -0.00139 0.00000 -0.07167 -0.07167 -0.25172 D136 -1.27867 0.00031 0.00000 -0.08498 -0.08498 -1.36365 D137 1.89514 -0.00151 0.00000 -0.07717 -0.07717 1.81797 D138 -0.88447 -0.00015 0.00000 0.00697 0.00697 -0.87750 D139 1.12380 -0.00037 0.00000 0.00243 0.00244 1.12624 D140 -3.12891 0.00022 0.00000 0.00539 0.00538 -3.12353 D141 -1.12064 0.00000 0.00000 0.00085 0.00085 -1.11979 D142 1.09070 0.00029 0.00000 0.00713 0.00713 1.09783 D143 3.09898 0.00007 0.00000 0.00260 0.00260 3.10158 D144 3.05716 0.00006 0.00000 -0.00272 -0.00271 3.05445 D145 0.91869 0.00011 0.00000 -0.00190 -0.00190 0.91679 D146 -1.11745 0.00003 0.00000 -0.00362 -0.00362 -1.12107 D147 -1.01158 -0.00012 0.00000 0.00273 0.00273 -1.00886 D148 3.13313 -0.00007 0.00000 0.00354 0.00354 3.13667 D149 1.09699 -0.00015 0.00000 0.00182 0.00182 1.09881 D150 1.02564 -0.00012 0.00000 0.00287 0.00286 1.02850 D151 -1.11283 -0.00006 0.00000 0.00368 0.00368 -1.10915 D152 3.13421 -0.00014 0.00000 0.00196 0.00196 3.13617 D153 3.13694 0.00099 0.00000 0.00290 0.00290 3.13985 D154 0.02751 -0.00086 0.00000 0.01064 0.01063 0.03814 D155 3.02548 -0.00006 0.00000 -0.00475 -0.00475 3.02074 D156 -1.09904 0.00003 0.00000 -0.00129 -0.00129 -1.10033 D157 0.95964 -0.00017 0.00000 -0.00093 -0.00093 0.95872 D158 -1.12766 -0.00004 0.00000 -0.00470 -0.00470 -1.13236 D159 1.03100 0.00006 0.00000 -0.00125 -0.00125 1.02976 D160 3.08969 -0.00014 0.00000 -0.00088 -0.00088 3.08880 D161 0.90630 -0.00002 0.00000 -0.00493 -0.00493 0.90137 D162 3.06497 0.00007 0.00000 -0.00148 -0.00148 3.06349 D163 -1.15953 -0.00013 0.00000 -0.00112 -0.00112 -1.16065 D164 1.97344 -0.00050 0.00000 0.06669 0.06668 2.04013 D165 -1.16450 0.00136 0.00000 0.06172 0.06173 -1.10276 D166 -0.17369 -0.00075 0.00000 0.06271 0.06270 -0.11099 D167 2.97155 0.00111 0.00000 0.05775 0.05775 3.02931 D168 -2.23514 -0.00048 0.00000 0.06473 0.06473 -2.17042 D169 0.91010 0.00138 0.00000 0.05977 0.05978 0.96988 Item Value Threshold Converged? Maximum Force 0.010660 0.002500 NO RMS Force 0.001727 0.001667 NO Maximum Displacement 1.027484 0.010000 NO RMS Displacement 0.182336 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.253227 -3.229608 3.167315 2 6 0 7.551677 -2.369197 2.012519 3 6 0 8.084831 -1.067224 2.614230 4 8 0 9.021007 -1.036684 3.381165 5 8 0 7.354428 0.038875 2.320605 6 6 0 6.306039 -2.249069 1.124308 7 6 0 6.602973 -1.905058 -0.349390 8 6 0 5.312741 -1.723282 -1.137802 9 8 0 4.779481 -2.624305 -1.777921 10 7 0 4.752473 -0.478527 -1.040838 11 6 0 3.601326 -0.117799 -1.842943 12 6 0 3.654679 1.413412 -2.038560 13 8 0 4.698849 2.028103 -1.846184 14 6 0 2.323557 -0.686694 -1.182119 15 16 0 0.891964 -0.794003 -2.364519 16 7 0 2.496205 2.021632 -2.410738 17 6 0 2.433960 3.444049 -2.661581 18 6 0 1.454979 4.198117 -1.773880 19 8 0 0.839889 5.174144 -2.134445 20 8 0 1.351724 3.662070 -0.532993 21 7 0 -3.260536 2.353328 1.958582 22 6 0 -3.643718 3.639943 2.506549 23 6 0 -5.114597 3.968809 2.290868 24 8 0 -5.549279 5.000286 1.838858 25 8 0 -5.905311 2.927004 2.665365 26 6 0 -2.402758 2.248492 0.911095 27 8 0 -1.801185 3.188407 0.403378 28 6 0 -2.197305 0.785407 0.424933 29 7 0 -3.405842 0.240876 -0.196295 30 6 0 -1.026448 0.741550 -0.549164 31 16 0 -0.733550 -1.001543 -1.098116 32 6 0 -6.831983 -3.133702 -0.617897 33 6 0 -6.881063 -4.662886 -0.464536 34 8 0 -7.889660 -5.311409 -0.639136 35 8 0 -5.711137 -5.221817 -0.069146 36 7 0 -8.071156 -2.506887 -0.150608 37 6 0 -5.604607 -2.474342 0.024875 38 6 0 -5.540612 -0.960994 -0.262760 39 6 0 -4.415360 -0.321938 0.525813 40 8 0 -4.410870 -0.308767 1.760639 41 1 0 8.079298 -3.276199 3.762248 42 1 0 7.067985 -4.176636 2.841162 43 1 0 8.384743 -2.759034 1.396983 44 1 0 7.778262 0.773812 2.803238 45 1 0 5.797693 -3.221532 1.138830 46 1 0 5.614792 -1.529281 1.574193 47 1 0 7.150990 -2.724341 -0.824392 48 1 0 7.215592 -1.000633 -0.414549 49 1 0 5.297651 0.283645 -0.662091 50 1 0 3.725283 -0.606898 -2.821411 51 1 0 2.538761 -1.708310 -0.868865 52 1 0 2.037372 -0.081989 -0.316887 53 1 0 1.675782 1.461154 -2.619466 54 1 0 2.160246 3.664049 -3.697608 55 1 0 3.438895 3.841536 -2.480341 56 1 0 0.708961 4.219656 -0.055381 57 1 0 -3.714543 1.504484 2.300021 58 1 0 -3.449097 3.654516 3.587396 59 1 0 -3.047655 4.414320 2.024446 60 1 0 -6.823796 3.197761 2.480721 61 1 0 -1.988694 0.170720 1.307708 62 1 0 -3.472060 0.261805 -1.204576 63 1 0 -0.135305 1.128343 -0.051520 64 1 0 -1.224452 1.370583 -1.421669 65 1 0 -6.791684 -2.969963 -1.705332 66 1 0 -5.875227 -6.182284 -0.009179 67 1 0 -8.859578 -2.983699 -0.586414 68 1 0 -8.169929 -2.667665 0.852390 69 1 0 -4.696562 -2.965620 -0.338427 70 1 0 -5.630651 -2.622700 1.110855 71 1 0 -5.433144 -0.778734 -1.339604 72 1 0 -6.478480 -0.500659 0.058914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0784831 0.0296024 0.0255333 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4980.7355793914 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.06811810 A.U. after 13 cycles Convg = 0.9779D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.014182379 RMS 0.002267985 Step number 12 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 7.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -1.50575 0.00000 0.00227 0.00230 0.00230 Eigenvalues --- 0.00231 0.00248 0.00542 0.00603 0.00733 Eigenvalues --- 0.00734 0.00808 0.01289 0.01356 0.01385 Eigenvalues --- 0.01422 0.01441 0.01454 0.01478 0.01608 Eigenvalues --- 0.01758 0.01818 0.01900 0.01965 0.02020 Eigenvalues --- 0.02040 0.02055 0.02087 0.02152 0.02234 Eigenvalues --- 0.02260 0.02319 0.02359 0.02462 0.02620 Eigenvalues --- 0.02726 0.02917 0.02978 0.03098 0.03472 Eigenvalues --- 0.03522 0.03849 0.03970 0.03978 0.03980 Eigenvalues --- 0.04042 0.04285 0.04409 0.04468 0.04493 Eigenvalues --- 0.04556 0.04593 0.04598 0.04734 0.04752 Eigenvalues --- 0.04850 0.04873 0.04941 0.05173 0.05283 Eigenvalues --- 0.05332 0.05446 0.05564 0.05583 0.05665 Eigenvalues --- 0.05719 0.05831 0.06990 0.07080 0.07110 Eigenvalues --- 0.07135 0.07366 0.07903 0.08182 0.08417 Eigenvalues --- 0.08905 0.09295 0.09492 0.10361 0.10583 Eigenvalues --- 0.11035 0.11361 0.12110 0.12691 0.12717 Eigenvalues --- 0.12772 0.13455 0.13616 0.13831 0.13896 Eigenvalues --- 0.15092 0.15802 0.15883 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16022 Eigenvalues --- 0.16132 0.16795 0.17072 0.18273 0.18394 Eigenvalues --- 0.18552 0.18691 0.19199 0.19454 0.20255 Eigenvalues --- 0.21343 0.21703 0.21924 0.21953 0.22009 Eigenvalues --- 0.22037 0.22087 0.22135 0.22327 0.23200 Eigenvalues --- 0.23468 0.24058 0.24625 0.24671 0.24947 Eigenvalues --- 0.24958 0.24986 0.24995 0.24998 0.25000 Eigenvalues --- 0.25000 0.25003 0.25006 0.25063 0.25102 Eigenvalues --- 0.25164 0.25223 0.25257 0.26373 0.26808 Eigenvalues --- 0.26984 0.27121 0.27145 0.27245 0.27783 Eigenvalues --- 0.27978 0.34055 0.34115 0.34176 0.34214 Eigenvalues --- 0.34223 0.34255 0.34283 0.34298 0.34301 Eigenvalues --- 0.34308 0.34329 0.34366 0.34367 0.34371 Eigenvalues --- 0.34435 0.34459 0.34463 0.34474 0.34607 Eigenvalues --- 0.34665 0.34697 0.35258 0.35452 0.35944 Eigenvalues --- 0.37200 0.37675 0.38204 0.38295 0.38480 Eigenvalues --- 0.38650 0.41110 0.43930 0.43934 0.43994 Eigenvalues --- 0.44002 0.44431 0.45233 0.46492 0.47140 Eigenvalues --- 0.60634 0.60876 0.61204 0.62560 0.64641 Eigenvalues --- 0.66119 0.66934 0.67080 0.70900 0.76623 Eigenvalues --- 0.76827 0.76907 0.82175 0.91866 0.92075 Eigenvalues --- 0.92322 0.92601 0.93327 0.93561 0.93930 Eigenvalues --- 0.94057 0.94175 0.94303 1.00456 1.26675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.505753 Eigenvector: 1 R1 -0.00328 R2 0.00015 R3 0.00653 R4 0.07846 R5 0.03932 R6 -0.01035 R7 -0.02813 R8 0.07305 R9 -0.00330 R10 0.07198 R11 0.00921 R12 0.03139 R13 -0.01468 R14 0.00792 R15 -0.10575 R16 0.00071 R17 -0.01408 R18 -0.03495 R19 -0.02536 R20 0.00996 R21 -0.01318 R22 -0.00349 R23 -0.03359 R24 0.01389 R25 0.00555 R26 0.00348 R27 0.02228 R28 -0.06992 R29 -0.02568 R30 0.01809 R31 -0.02958 R32 -0.00697 R33 0.00639 R34 0.01584 R35 0.04483 R36 -0.01834 R37 -0.02732 R38 -0.01860 R39 0.03387 R40 -0.02313 R41 -0.00210 R42 0.00593 R43 -0.00685 R44 0.06453 R45 -0.01235 R46 -0.03064 R47 -0.04038 R48 0.00036 R49 -0.04282 R50 -0.00458 R51 -0.05514 R52 -0.00500 R53 -0.01942 R54 -0.01435 R55 0.00234 R56 -0.00549 R57 0.00633 R58 -0.00219 R59 -0.01222 R60 -0.01037 R61 0.04856 R62 -0.01250 R63 0.00075 R64 -0.00238 R65 0.03160 R66 0.00180 R67 -0.00219 R68 -0.03479 R69 0.00028 R70 -0.01139 R71 0.03926 A1 -0.00938 A2 0.01431 A3 -0.00625 A4 -0.13046 A5 -0.06157 A6 0.03260 A7 0.24412 A8 0.00208 A9 -0.07872 A10 -0.08471 A11 0.17270 A12 -0.10110 A13 0.00029 A14 0.27273 A15 -0.06940 A16 -0.13560 A17 -0.15904 A18 0.02616 A19 0.04790 A20 -0.05010 A21 0.01255 A22 0.03595 A23 -0.00100 A24 0.00680 A25 -0.00439 A26 0.06051 A27 -0.03098 A28 -0.02932 A29 -0.02226 A30 -0.03901 A31 0.06314 A32 -0.05059 A33 -0.03021 A34 0.03100 A35 0.15051 A36 -0.02277 A37 -0.08370 A38 -0.05831 A39 0.16799 A40 -0.11003 A41 -0.11438 A42 -0.01132 A43 0.05279 A44 -0.02790 A45 0.09294 A46 0.00382 A47 0.14728 A48 -0.12631 A49 0.13319 A50 -0.00644 A51 0.07441 A52 -0.04412 A53 0.00224 A54 0.02705 A55 -0.07527 A56 0.01091 A57 0.02947 A58 -0.03696 A59 0.00738 A60 0.01547 A61 -0.00786 A62 -0.00840 A63 0.01777 A64 0.01858 A65 -0.01487 A66 0.00354 A67 -0.00318 A68 -0.01241 A69 0.00835 A70 0.01563 A71 -0.01466 A72 -0.00135 A73 -0.00688 A74 0.03930 A75 -0.07303 A76 0.03298 A77 -0.06413 A78 0.09519 A79 -0.03490 A80 -0.03398 A81 0.04360 A82 -0.00806 A83 -0.03254 A84 0.02068 A85 0.01218 A86 -0.08534 A87 0.01603 A88 0.02174 A89 0.04419 A90 0.00192 A91 0.00390 A92 0.20587 A93 0.00515 A94 0.00880 A95 -0.01273 A96 -0.00624 A97 0.00056 A98 0.00359 A99 -0.02130 A100 -0.00193 A101 0.02108 A102 -0.00548 A103 -0.00316 A104 0.00815 A105 0.00198 A106 0.01430 A107 -0.00535 A108 -0.00471 A109 -0.00356 A110 -0.00513 A111 0.00392 A112 -0.02199 A113 0.00863 A114 0.01189 A115 0.00564 A116 -0.00389 A117 0.00029 A118 0.02663 A119 -0.04819 A120 0.02153 D1 0.06969 D2 -0.10786 D3 0.01328 D4 0.07449 D5 -0.10306 D6 0.01808 D7 -0.03622 D8 0.11326 D9 -0.06114 D10 0.08834 D11 -0.01521 D12 0.13426 D13 0.14541 D14 0.06417 D15 0.01497 D16 0.19669 D17 0.11544 D18 0.06624 D19 0.09602 D20 0.01478 D21 -0.03442 D22 -0.07741 D23 0.07029 D24 -0.03177 D25 -0.00738 D26 -0.03261 D27 -0.00098 D28 0.02341 D29 -0.00182 D30 0.02194 D31 0.04633 D32 0.02110 D33 0.00912 D34 0.01387 D35 -0.00487 D36 -0.00011 D37 -0.00706 D38 -0.00231 D39 0.01506 D40 -0.00363 D41 0.02210 D42 0.00341 D43 0.06238 D44 -0.07096 D45 0.02640 D46 0.06103 D47 -0.07231 D48 0.02505 D49 0.05565 D50 0.08312 D51 0.07807 D52 0.10554 D53 0.05710 D54 0.08457 D55 0.09655 D56 -0.01001 D57 0.01869 D58 0.08100 D59 -0.02556 D60 0.00313 D61 0.07160 D62 -0.03496 D63 -0.00627 D64 0.05609 D65 0.06044 D66 0.08378 D67 0.08813 D68 -0.10836 D69 -0.01420 D70 -0.05206 D71 0.10238 D72 0.09973 D73 0.04202 D74 0.05203 D75 0.08596 D76 0.02825 D77 0.03826 D78 0.00553 D79 0.02806 D80 0.01996 D81 0.04248 D82 0.00876 D83 0.03128 D84 -0.05959 D85 -0.03715 D86 0.00857 D87 0.00639 D88 0.00993 D89 -0.00860 D90 -0.01078 D91 -0.00724 D92 0.03383 D93 0.01226 D94 0.04921 D95 0.02764 D96 0.01144 D97 -0.02507 D98 0.02052 D99 -0.01599 D100 0.01909 D101 -0.01743 D102 0.02000 D103 -0.01526 D104 0.03980 D105 0.02038 D106 0.04420 D107 0.01920 D108 -0.00022 D109 0.02360 D110 0.07803 D111 0.06690 D112 0.02463 D113 0.01350 D114 0.02707 D115 0.01594 D116 0.04907 D117 0.03707 D118 0.00935 D119 0.01060 D120 -0.00139 D121 -0.02911 D122 0.03819 D123 0.02620 D124 -0.00152 D125 0.01061 D126 0.03447 D127 0.02202 D128 0.04588 D129 -0.02303 D130 -0.02897 D131 0.00333 D132 -0.03018 D133 0.02845 D134 -0.02701 D135 0.03162 D136 -0.02621 D137 0.03242 D138 0.00535 D139 0.01031 D140 -0.00558 D141 -0.00062 D142 -0.00685 D143 -0.00189 D144 -0.00315 D145 -0.00451 D146 -0.00344 D147 0.00582 D148 0.00447 D149 0.00554 D150 0.00509 D151 0.00373 D152 0.00480 D153 -0.02887 D154 0.03064 D155 -0.00224 D156 -0.00440 D157 0.00819 D158 -0.00177 D159 -0.00393 D160 0.00865 D161 -0.00201 D162 -0.00417 D163 0.00842 D164 0.01643 D165 -0.00757 D166 0.01713 D167 -0.00687 D168 0.01593 D169 -0.00806 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.38844 0.61156 Cosine: 0.984 > 0.970 Length: 0.940 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.176 Iteration 1 RMS(Cart)= 0.30437241 RMS(Int)= 0.01630225 Iteration 2 RMS(Cart)= 0.04187779 RMS(Int)= 0.00048790 Iteration 3 RMS(Cart)= 0.00117798 RMS(Int)= 0.00013023 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00013023 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77920 0.00035 0.00010 -0.00118 -0.00107 2.77813 R2 1.92577 -0.00009 0.00001 -0.00014 -0.00013 1.92564 R3 1.92488 -0.00008 0.00004 -0.00042 -0.00038 1.92450 R4 2.89162 -0.00106 -0.00004 0.00054 0.00049 2.89211 R5 2.89995 0.00039 -0.00033 0.00464 0.00431 2.90426 R6 2.09142 0.00042 -0.00013 0.00160 0.00147 2.09289 R7 2.28770 0.00130 0.00010 -0.00109 -0.00099 2.28671 R8 2.56555 -0.00368 -0.00021 0.00204 0.00183 2.56737 R9 1.84450 0.00043 0.00005 -0.00096 -0.00090 1.84359 R10 2.91429 -0.00128 -0.00018 0.00266 0.00248 2.91677 R11 2.07381 -0.00015 0.00004 -0.00048 -0.00044 2.07337 R12 2.06864 -0.00079 0.00003 -0.00022 -0.00020 2.06844 R13 2.87793 0.00067 0.00007 -0.00111 -0.00104 2.87689 R14 2.06765 -0.00011 -0.00003 0.00039 0.00036 2.06801 R15 2.06796 0.00212 0.00009 -0.00152 -0.00143 2.06653 R16 2.31903 0.00022 -0.00021 0.00264 0.00243 2.32146 R17 2.58604 0.00129 0.00034 -0.00433 -0.00399 2.58205 R18 2.73759 0.00183 0.00045 -0.00582 -0.00537 2.73221 R19 1.91000 0.00211 -0.00008 0.00103 0.00094 1.91095 R20 2.91883 -0.00087 0.00007 -0.00088 -0.00080 2.91803 R21 2.92329 -0.00152 -0.00063 0.00764 0.00701 2.93030 R22 2.08040 -0.00009 -0.00038 0.00461 0.00423 2.08463 R23 2.31840 0.00159 -0.00038 0.00484 0.00445 2.32285 R24 2.57066 -0.00045 0.00067 -0.00860 -0.00793 2.56273 R25 3.51461 -0.00124 -0.00025 0.00265 0.00240 3.51701 R26 2.05984 -0.00023 0.00014 -0.00177 -0.00162 2.05821 R27 2.06681 -0.00048 0.00019 -0.00222 -0.00203 2.06477 R28 3.91367 0.00176 0.00057 -0.00746 -0.00689 3.90678 R29 2.73199 0.00033 0.00038 -0.00511 -0.00473 2.72726 R30 1.91861 -0.00065 -0.00028 0.00325 0.00297 1.92158 R31 2.87526 0.00199 -0.00004 0.00047 0.00043 2.87569 R32 2.06722 0.00028 -0.00006 0.00073 0.00067 2.06789 R33 2.07073 -0.00036 -0.00003 0.00030 0.00028 2.07100 R34 2.28412 0.00027 0.00014 -0.00156 -0.00142 2.28271 R35 2.56182 -0.00241 -0.00005 0.00009 0.00003 2.56186 R36 1.84397 0.00186 -0.00001 -0.00005 -0.00006 1.84391 R37 2.74009 0.00106 0.00017 -0.00240 -0.00222 2.73786 R38 2.56613 0.00010 0.00018 -0.00259 -0.00240 2.56373 R39 1.93015 -0.00099 -0.00020 0.00240 0.00221 1.93236 R40 2.87720 0.00096 0.00006 -0.00099 -0.00093 2.87627 R41 2.07554 0.00012 -0.00004 0.00051 0.00047 2.07601 R42 2.05917 -0.00027 -0.00007 0.00092 0.00085 2.06002 R43 2.28118 0.00025 0.00014 -0.00166 -0.00152 2.27966 R44 2.57088 -0.00336 -0.00029 0.00301 0.00272 2.57361 R45 1.84286 0.00061 0.00006 -0.00101 -0.00096 1.84191 R46 2.31683 0.00315 -0.00010 0.00145 0.00135 2.31818 R47 2.93923 0.00054 -0.00052 0.00602 0.00550 2.94473 R48 2.76637 -0.00125 -0.00072 0.00884 0.00812 2.77448 R49 2.87940 0.00129 0.00068 -0.00906 -0.00839 2.87101 R50 2.07065 0.00020 0.00003 -0.00029 -0.00026 2.07039 R51 2.57539 0.00114 0.00014 -0.00207 -0.00192 2.57347 R52 1.90989 0.00024 0.00002 -0.00041 -0.00039 1.90950 R53 3.49753 0.00119 -0.00011 0.00136 0.00125 3.49878 R54 2.06265 -0.00010 -0.00004 0.00029 0.00025 2.06291 R55 2.06677 -0.00040 -0.00010 0.00118 0.00108 2.06786 R56 2.90572 0.00033 -0.00007 0.00061 0.00054 2.90625 R57 2.76882 -0.00055 0.00026 -0.00336 -0.00310 2.76572 R58 2.89958 0.00002 0.00002 -0.00024 -0.00023 2.89936 R59 2.07951 0.00049 -0.00015 0.00184 0.00170 2.08121 R60 2.28987 0.00045 0.00015 -0.00175 -0.00160 2.28827 R61 2.56158 -0.00230 -0.00021 0.00206 0.00185 2.56343 R62 1.84480 0.00062 0.00005 -0.00092 -0.00087 1.84393 R63 1.92612 -0.00002 0.00000 -0.00002 -0.00002 1.92610 R64 1.92864 0.00016 -0.00001 0.00019 0.00018 1.92882 R65 2.91352 -0.00119 0.00000 0.00005 0.00006 2.91358 R66 2.06827 -0.00006 0.00004 -0.00050 -0.00046 2.06781 R67 2.07185 0.00011 0.00001 -0.00015 -0.00014 2.07171 R68 2.86369 0.00147 0.00026 -0.00354 -0.00329 2.86040 R69 2.07385 -0.00007 0.00006 -0.00074 -0.00069 2.07316 R70 2.06575 0.00046 -0.00004 0.00051 0.00047 2.06622 R71 2.33363 -0.00076 -0.00023 0.00299 0.00276 2.33640 A1 1.89721 0.00021 -0.00010 0.00108 0.00098 1.89819 A2 1.90648 -0.00072 -0.00014 0.00148 0.00134 1.90781 A3 1.86695 0.00033 -0.00005 0.00063 0.00058 1.86753 A4 1.83354 0.00164 0.00017 -0.00376 -0.00359 1.82995 A5 1.91298 0.00136 0.00025 -0.00403 -0.00383 1.90916 A6 1.96426 -0.00043 0.00067 -0.00919 -0.00857 1.95569 A7 2.03065 -0.00396 -0.00141 0.02034 0.01893 2.04958 A8 1.82983 0.00006 -0.00022 0.00418 0.00396 1.83378 A9 1.89300 0.00119 0.00052 -0.00748 -0.00705 1.88595 A10 2.14127 0.00151 0.00012 -0.00284 -0.00343 2.13783 A11 2.00504 -0.00283 -0.00029 0.00415 0.00315 2.00819 A12 2.13235 0.00177 0.00057 -0.00838 -0.00851 2.12384 A13 1.84720 -0.00004 0.00027 -0.00338 -0.00311 1.84410 A14 1.99793 -0.00452 -0.00085 0.01307 0.01207 2.01001 A15 1.87442 0.00095 0.00087 -0.01283 -0.01191 1.86251 A16 1.90304 0.00284 -0.00054 0.00704 0.00624 1.90928 A17 1.87497 0.00307 0.00129 -0.01880 -0.01744 1.85753 A18 1.94726 -0.00118 -0.00091 0.01291 0.01181 1.95907 A19 1.85951 -0.00086 0.00030 -0.00423 -0.00384 1.85567 A20 1.93714 0.00090 0.00033 -0.00461 -0.00429 1.93286 A21 1.92224 -0.00049 0.00004 -0.00091 -0.00087 1.92137 A22 1.92735 -0.00041 -0.00023 0.00381 0.00358 1.93093 A23 1.86393 0.00007 0.00019 -0.00283 -0.00265 1.86128 A24 1.92283 -0.00014 -0.00024 0.00327 0.00304 1.92586 A25 1.88874 0.00007 -0.00009 0.00119 0.00111 1.88984 A26 2.15381 -0.00241 -0.00011 0.00111 0.00100 2.15482 A27 2.00285 0.00095 -0.00012 0.00144 0.00133 2.00418 A28 2.12575 0.00144 0.00023 -0.00263 -0.00241 2.12334 A29 2.10900 0.00163 0.00082 -0.01015 -0.01032 2.09868 A30 2.08475 0.00181 -0.00033 0.00355 0.00201 2.08677 A31 2.03568 -0.00354 0.00162 -0.02188 -0.02116 2.01453 A32 1.86453 0.00454 0.00085 -0.01001 -0.00936 1.85517 A33 1.90526 0.00329 0.00028 -0.00310 -0.00305 1.90221 A34 1.86712 -0.00183 -0.00052 0.00755 0.00706 1.87418 A35 2.03444 -0.01208 0.00138 -0.01946 -0.01817 2.01627 A36 1.90072 0.00221 -0.00154 0.01957 0.01811 1.91883 A37 1.88525 0.00445 -0.00061 0.00747 0.00693 1.89218 A38 2.10161 0.00455 -0.00045 0.00579 0.00534 2.10695 A39 2.03585 -0.01076 0.00070 -0.00895 -0.00826 2.02760 A40 2.14562 0.00621 -0.00025 0.00309 0.00283 2.14846 A41 1.96648 0.00015 -0.00059 0.00637 0.00578 1.97225 A42 1.88007 0.00321 -0.00004 0.00264 0.00260 1.88267 A43 1.92917 -0.00311 0.00034 -0.00629 -0.00594 1.92323 A44 1.85521 0.00241 0.00037 -0.00402 -0.00366 1.85155 A45 1.91074 -0.00201 0.00050 -0.00628 -0.00577 1.90496 A46 1.92038 -0.00035 -0.00062 0.00815 0.00754 1.92792 A47 1.79382 -0.00963 0.00074 -0.01074 -0.01000 1.78382 A48 2.12239 0.00761 -0.00010 0.00263 0.00253 2.12492 A49 2.09161 -0.00618 0.00045 -0.00539 -0.00495 2.08666 A50 2.06313 -0.00130 -0.00033 0.00330 0.00296 2.06610 A51 1.99774 -0.00618 -0.00068 0.00657 0.00588 2.00362 A52 1.95300 0.00248 -0.00011 0.00139 0.00129 1.95429 A53 1.86368 0.00080 -0.00040 0.00569 0.00528 1.86896 A54 1.86700 -0.00016 0.00047 -0.00573 -0.00526 1.86174 A55 1.88999 0.00413 0.00020 -0.00151 -0.00134 1.88865 A56 1.88932 -0.00075 0.00059 -0.00724 -0.00666 1.88265 A57 2.15745 -0.00066 0.00061 -0.00744 -0.00687 2.15059 A58 1.96825 0.00047 -0.00043 0.00510 0.00464 1.97289 A59 2.15746 0.00019 -0.00019 0.00242 0.00220 2.15967 A60 1.84652 0.00240 0.00039 -0.00281 -0.00242 1.84410 A61 2.12580 0.00075 0.00049 -0.00606 -0.00559 2.12020 A62 2.08706 0.00059 0.00006 -0.00046 -0.00042 2.08663 A63 2.06517 -0.00140 -0.00044 0.00517 0.00470 2.06987 A64 1.97515 -0.00093 -0.00107 0.01300 0.01192 1.98707 A65 1.91436 0.00064 0.00021 -0.00255 -0.00233 1.91203 A66 1.89529 -0.00006 -0.00037 0.00495 0.00457 1.89986 A67 1.88359 0.00023 0.00054 -0.00635 -0.00582 1.87777 A68 1.88839 0.00059 0.00042 -0.00532 -0.00495 1.88344 A69 1.90607 -0.00048 0.00032 -0.00433 -0.00403 1.90204 A70 2.19626 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1.95705 A107 1.90891 0.00019 -0.00007 0.00087 0.00081 1.90972 A108 1.91536 0.00022 -0.00009 0.00095 0.00087 1.91623 A109 1.92222 0.00020 0.00010 -0.00110 -0.00101 1.92121 A110 1.89505 0.00011 0.00011 -0.00151 -0.00140 1.89365 A111 1.86268 -0.00015 -0.00008 0.00099 0.00091 1.86360 A112 1.92589 0.00117 -0.00011 0.00193 0.00181 1.92770 A113 1.92852 -0.00041 -0.00021 0.00265 0.00244 1.93096 A114 1.89952 -0.00047 0.00004 -0.00049 -0.00045 1.89907 A115 1.94750 -0.00028 -0.00012 0.00120 0.00108 1.94858 A116 1.88216 -0.00010 0.00037 -0.00517 -0.00480 1.87736 A117 1.87845 0.00005 0.00005 -0.00043 -0.00039 1.87806 A118 2.03585 -0.00002 0.00017 -0.00194 -0.00177 2.03408 A119 2.12084 -0.00015 -0.00078 0.00959 0.00882 2.12966 A120 2.12650 0.00017 0.00061 -0.00765 -0.00704 2.11945 D1 -0.91691 -0.00105 -0.00117 0.01345 0.01226 -0.90465 D2 -3.11095 0.00192 0.00028 -0.00649 -0.00619 -3.11714 D3 1.06414 -0.00025 -0.00101 0.01189 0.01088 1.07502 D4 -2.94824 -0.00116 -0.00098 0.01127 0.01027 -2.93797 D5 1.14090 0.00181 0.00047 -0.00866 -0.00817 1.13273 D6 -0.96719 -0.00036 -0.00082 0.00972 0.00889 -0.95830 D7 0.96019 0.00189 0.00607 -0.06680 -0.06075 0.89944 D8 -2.08125 -0.00322 -0.00049 0.01167 0.01117 -2.07008 D9 3.07896 0.00240 0.00565 -0.06219 -0.05656 3.02239 D10 0.03752 -0.00271 -0.00091 0.01629 0.01535 0.05287 D11 -1.11353 0.00161 0.00533 -0.05662 -0.05124 -1.16477 D12 2.12822 -0.00350 -0.00122 0.02185 0.02067 2.14889 D13 -2.71602 -0.00275 -0.01391 0.20854 0.19464 -2.52138 D14 -0.63606 -0.00100 -0.01220 0.18396 0.17175 -0.46431 D15 1.37230 -0.00007 -0.01166 0.17580 0.16410 1.53640 D16 1.49105 -0.00323 -0.01337 0.20268 0.18932 1.68037 D17 -2.71218 -0.00148 -0.01166 0.17811 0.16643 -2.54574 D18 -0.70382 -0.00055 -0.01112 0.16995 0.15878 -0.54503 D19 -0.56528 -0.00165 -0.01258 0.18981 0.17728 -0.38800 D20 1.51468 0.00010 -0.01087 0.16523 0.15439 1.66907 D21 -2.76015 0.00103 -0.01033 0.15707 0.14674 -2.61340 D22 3.08985 0.00249 0.00276 -0.03321 -0.03034 3.05951 D23 0.04784 -0.00258 -0.00375 0.04447 0.04062 0.08847 D24 -3.08230 0.00028 0.00089 -0.01963 -0.01880 -3.10110 D25 1.14043 -0.00005 0.00042 -0.01269 -0.01233 1.12810 D26 -0.94462 0.00043 0.00065 -0.01600 -0.01541 -0.96003 D27 1.12123 -0.00028 -0.00059 0.00159 0.00099 1.12222 D28 -0.93922 -0.00061 -0.00106 0.00852 0.00745 -0.93177 D29 -3.02427 -0.00013 -0.00083 0.00521 0.00437 -3.01990 D30 -0.91073 -0.00042 -0.00123 0.01086 0.00970 -0.90103 D31 -2.97118 -0.00076 -0.00170 0.01780 0.01616 -2.95502 D32 1.22695 -0.00027 -0.00147 0.01449 0.01308 1.24004 D33 -1.63988 0.00024 -0.00169 0.02223 0.02054 -1.61934 D34 1.46014 -0.00009 -0.00161 0.02006 0.01845 1.47858 D35 0.45563 0.00020 -0.00133 0.01675 0.01542 0.47105 D36 -2.72755 -0.00013 -0.00125 0.01458 0.01334 -2.71421 D37 2.50301 0.00025 -0.00145 0.01828 0.01683 2.51984 D38 -0.68017 -0.00008 -0.00137 0.01611 0.01474 -0.66542 D39 3.03050 -0.00019 0.00171 -0.01756 -0.01605 3.01446 D40 0.24680 0.00087 -0.00615 0.07827 0.07232 0.31912 D41 -0.15193 -0.00061 0.00178 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-0.00414 0.05745 0.05328 -2.82486 D60 -0.77954 -0.00012 -0.00471 0.06532 0.06057 -0.71897 D61 -0.78096 -0.00284 -0.00268 0.03897 0.03630 -0.74466 D62 1.25964 0.00222 -0.00259 0.03935 0.03677 1.29640 D63 -2.92495 0.00195 -0.00316 0.04722 0.04406 -2.88089 D64 -3.10939 -0.00426 -0.00010 -0.00955 -0.00964 -3.11903 D65 -0.08793 -0.00311 0.00000 -0.00397 -0.00397 -0.09191 D66 0.04677 -0.00419 0.00005 -0.00418 -0.00413 0.04265 D67 3.06823 -0.00304 0.00015 0.00140 0.00154 3.06977 D68 -2.84706 0.00917 -0.00813 0.19821 0.19007 -2.65698 D69 1.38082 0.00367 -0.00798 0.19401 0.18604 1.56686 D70 -0.69279 0.00379 -0.00773 0.18994 0.18221 -0.51059 D71 1.39384 -0.00578 -0.00033 -0.01632 -0.01665 1.37719 D72 -2.10229 -0.00368 0.00011 -0.00035 -0.00023 -2.10253 D73 2.05329 -0.00073 0.00009 0.00123 0.00132 2.05461 D74 -0.01104 -0.00170 -0.00033 0.00573 0.00542 -0.00562 D75 1.15754 -0.00448 -0.00004 -0.00526 -0.00531 1.15223 D76 -0.97006 -0.00153 -0.00007 -0.00369 -0.00376 -0.97382 D77 -3.03440 -0.00250 -0.00048 0.00081 0.00034 -3.03406 D78 -2.57338 -0.00009 0.00854 -0.10307 -0.09454 -2.66792 D79 0.57380 -0.00173 0.00954 -0.11857 -0.10902 0.46478 D80 -0.39944 -0.00124 0.00828 -0.10115 -0.09288 -0.49232 D81 2.74774 -0.00288 0.00929 -0.11665 -0.10736 2.64038 D82 1.63331 -0.00011 0.00933 -0.11335 -0.10402 1.52929 D83 -1.50269 -0.00176 0.01033 -0.12886 -0.11850 -1.62120 D84 3.13780 0.00415 -0.00106 0.01881 0.01778 -3.12761 D85 0.00179 0.00252 -0.00006 0.00334 0.00325 0.00504 D86 1.97922 -0.00045 0.00149 -0.01867 -0.01716 1.96207 D87 -2.19963 -0.00032 0.00160 -0.01990 -0.01828 -2.21791 D88 -0.11785 -0.00056 0.00189 -0.02368 -0.02180 -0.13966 D89 -1.05154 0.00035 0.00037 -0.00455 -0.00417 -1.05571 D90 1.05279 0.00048 0.00049 -0.00577 -0.00529 1.04750 D91 3.13457 0.00024 0.00077 -0.00955 -0.00881 3.12575 D92 0.10206 -0.00143 -0.00194 0.02531 0.02338 0.12545 D93 -3.07814 -0.00052 -0.00142 0.01782 0.01641 -3.06173 D94 3.13417 -0.00209 -0.00081 0.01103 0.01021 -3.13881 D95 -0.04603 -0.00119 -0.00029 0.00353 0.00323 -0.04280 D96 -2.27320 -0.00100 0.00599 -0.07627 -0.07028 -2.34348 D97 0.85680 0.00083 0.00699 -0.08403 -0.07704 0.77976 D98 1.88827 -0.00138 0.00604 -0.07695 -0.07089 1.81738 D99 -1.26492 0.00045 0.00704 -0.08471 -0.07765 -1.34257 D100 -0.17219 -0.00125 0.00513 -0.06549 -0.06037 -0.23256 D101 2.95781 0.00058 0.00614 -0.07325 -0.06713 2.89068 D102 -3.11818 -0.00103 0.00008 -0.00356 -0.00348 -3.12166 D103 0.01217 0.00073 0.00105 -0.01108 -0.01002 0.00215 D104 1.19334 -0.00280 -0.00406 0.04773 0.04375 1.23709 D105 -2.94604 -0.00066 -0.00250 0.02853 0.02596 -2.92007 D106 -0.85024 -0.00142 -0.00170 0.01815 0.01643 -0.83381 D107 -1.98557 -0.00197 -0.00356 0.04051 0.03703 -1.94854 D108 0.15824 0.00017 -0.00200 0.02130 0.01924 0.17748 D109 2.25403 -0.00058 -0.00120 0.01093 0.00971 2.26374 D110 -1.47226 -0.00058 0.00285 -0.03037 -0.02766 -1.49992 D111 1.70337 -0.00049 -0.00077 0.01389 0.01303 1.71639 D112 2.68166 0.00049 0.00094 -0.00641 -0.00546 2.67620 D113 -0.42590 0.00057 -0.00268 0.03785 0.03522 -0.39068 D114 0.57800 -0.00040 0.00079 -0.00533 -0.00448 0.57353 D115 -2.52955 -0.00032 -0.00283 0.03893 0.03621 -2.49335 D116 3.11104 -0.00194 0.00028 -0.01141 -0.01119 3.09985 D117 1.01001 -0.00142 0.00024 -0.01049 -0.01032 0.99969 D118 -1.05981 0.00010 0.00025 -0.00991 -0.00972 -1.06954 D119 -1.01486 -0.00124 0.00011 -0.00927 -0.00909 -1.02395 D120 -3.11588 -0.00072 0.00006 -0.00835 -0.00822 -3.12410 D121 1.09748 0.00079 0.00007 -0.00777 -0.00762 1.08985 D122 1.04916 -0.00144 -0.00028 -0.00336 -0.00365 1.04551 D123 -1.05186 -0.00092 -0.00033 -0.00245 -0.00278 -1.05464 D124 -3.12169 0.00060 -0.00032 -0.00186 -0.00219 -3.12387 D125 -3.04227 0.00011 0.00023 0.00010 0.00029 -3.04198 D126 0.10061 -0.00078 -0.00030 0.00013 -0.00022 0.10040 D127 0.06489 0.00001 0.00389 -0.04454 -0.04061 0.02427 D128 -3.07541 -0.00088 0.00336 -0.04452 -0.04112 -3.11653 D129 -3.12701 0.00114 -0.00439 0.04331 0.03891 -3.08809 D130 -1.03505 0.00178 -0.00419 0.04048 0.03629 -0.99876 D131 1.03066 -0.00070 -0.00429 0.04097 0.03668 1.06734 D132 0.63415 0.00089 0.00894 -0.10819 -0.09925 0.53490 D133 -2.46741 -0.00178 0.00810 -0.10306 -0.09496 -2.56237 D134 2.84984 0.00077 0.00855 -0.10356 -0.09501 2.75483 D135 -0.25172 -0.00190 0.00771 -0.09843 -0.09073 -0.34245 D136 -1.36365 0.00070 0.00914 -0.11077 -0.10163 -1.46528 D137 1.81797 -0.00198 0.00830 -0.10564 -0.09734 1.72063 D138 -0.87750 -0.00022 -0.00075 0.00873 0.00798 -0.86953 D139 1.12624 -0.00046 -0.00026 0.00255 0.00229 1.12853 D140 -3.12353 0.00025 -0.00058 0.00684 0.00625 -3.11728 D141 -1.11979 0.00002 -0.00009 0.00066 0.00057 -1.11922 D142 1.09783 0.00034 -0.00077 0.00940 0.00863 1.10647 D143 3.10158 0.00011 -0.00028 0.00323 0.00295 3.10453 D144 3.05445 0.00024 0.00029 -0.00302 -0.00272 3.05173 D145 0.91679 0.00022 0.00020 -0.00212 -0.00191 0.91488 D146 -1.12107 0.00016 0.00039 -0.00438 -0.00398 -1.12506 D147 -1.00886 -0.00017 -0.00029 0.00390 0.00361 -1.00525 D148 3.13667 -0.00019 -0.00038 0.00480 0.00442 3.14109 D149 1.09881 -0.00025 -0.00020 0.00255 0.00235 1.10116 D150 1.02850 -0.00013 -0.00031 0.00396 0.00365 1.03215 D151 -1.10915 -0.00015 -0.00040 0.00486 0.00446 -1.10470 D152 3.13617 -0.00021 -0.00021 0.00260 0.00239 3.13856 D153 3.13985 0.00138 -0.00031 0.00656 0.00625 -3.13708 D154 0.03814 -0.00133 -0.00114 0.01157 0.01043 0.04857 D155 3.02074 -0.00003 0.00051 -0.00755 -0.00704 3.01370 D156 -1.10033 0.00015 0.00014 -0.00282 -0.00268 -1.10301 D157 0.95872 -0.00031 0.00010 -0.00209 -0.00199 0.95672 D158 -1.13236 -0.00002 0.00051 -0.00732 -0.00682 -1.13918 D159 1.02976 0.00016 0.00013 -0.00259 -0.00245 1.02730 D160 3.08880 -0.00030 0.00010 -0.00187 -0.00177 3.08703 D161 0.90137 -0.00002 0.00053 -0.00762 -0.00709 0.89428 D162 3.06349 0.00016 0.00016 -0.00288 -0.00272 3.06076 D163 -1.16065 -0.00030 0.00012 -0.00216 -0.00204 -1.16269 D164 2.04013 -0.00011 -0.00717 0.08659 0.07942 2.11955 D165 -1.10276 0.00079 -0.00664 0.08657 0.07994 -1.02283 D166 -0.11099 -0.00023 -0.00674 0.08096 0.07422 -0.03677 D167 3.02931 0.00067 -0.00621 0.08094 0.07473 3.10404 D168 -2.17042 -0.00007 -0.00696 0.08399 0.07703 -2.09338 D169 0.96988 0.00083 -0.00643 0.08398 0.07755 1.04743 Item Value Threshold Converged? Maximum Force 0.014182 0.002500 NO RMS Force 0.002268 0.001667 NO Maximum Displacement 1.588688 0.010000 NO RMS Displacement 0.327480 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.693323 -3.297305 2.661671 2 6 0 7.806943 -2.161334 1.735431 3 6 0 8.172681 -0.968096 2.621243 4 8 0 9.093380 -0.999118 3.405862 5 8 0 7.270991 0.048139 2.618881 6 6 0 6.522078 -2.054655 0.898947 7 6 0 6.725310 -1.595232 -0.560498 8 6 0 5.388197 -1.469656 -1.277445 9 8 0 4.884883 -2.376430 -1.935898 10 7 0 4.748068 -0.276688 -1.093055 11 6 0 3.550146 0.030416 -1.842108 12 6 0 3.399775 1.566850 -1.807922 13 8 0 4.282955 2.273660 -1.326939 14 6 0 2.363423 -0.770484 -1.246492 15 16 0 0.944365 -0.960215 -2.435632 16 7 0 2.243654 2.066070 -2.311183 17 6 0 1.988830 3.485616 -2.364015 18 6 0 0.758242 3.942284 -1.594057 19 8 0 0.125884 4.930189 -1.882714 20 8 0 0.442767 3.121031 -0.562612 21 7 0 -3.032385 2.418399 1.830299 22 6 0 -3.365658 3.752269 2.287224 23 6 0 -4.838098 4.105625 2.133193 24 8 0 -5.272616 5.138531 1.686464 25 8 0 -5.633378 3.081473 2.549606 26 6 0 -2.253004 2.217789 0.738112 27 8 0 -1.670244 3.110719 0.131545 28 6 0 -2.090794 0.723349 0.327526 29 7 0 -3.317280 0.146085 -0.236471 30 6 0 -0.963433 0.635237 -0.687108 31 16 0 -0.674240 -1.131077 -1.160887 32 6 0 -6.809777 -3.214949 -0.416083 33 6 0 -6.912516 -4.722896 -0.131923 34 8 0 -7.957313 -5.333877 -0.169156 35 8 0 -5.737838 -5.303814 0.218484 36 7 0 -8.028986 -2.504015 -0.028647 37 6 0 -5.565851 -2.547280 0.184637 38 6 0 -5.441777 -1.068233 -0.232702 39 6 0 -4.310416 -0.399875 0.518620 40 8 0 -4.294951 -0.354504 1.754057 41 1 0 8.539702 -3.344984 3.227123 42 1 0 7.642571 -4.163192 2.127996 43 1 0 8.660991 -2.275895 1.039689 44 1 0 7.596836 0.690815 3.276575 45 1 0 6.092864 -3.063203 0.849869 46 1 0 5.792651 -1.435448 1.430553 47 1 0 7.307605 -2.340226 -1.111410 48 1 0 7.265225 -0.644829 -0.593692 49 1 0 5.269943 0.523548 -0.761612 50 1 0 3.713837 -0.308611 -2.879019 51 1 0 2.714749 -1.778973 -1.032515 52 1 0 2.004135 -0.289440 -0.333611 53 1 0 1.576699 1.438531 -2.753182 54 1 0 1.866248 3.841633 -3.391477 55 1 0 2.865297 3.986153 -1.937017 56 1 0 -0.358731 3.502755 -0.157657 57 1 0 -3.476095 1.608969 2.270265 58 1 0 -3.110100 3.851009 3.351091 59 1 0 -2.785477 4.476028 1.714584 60 1 0 -6.550901 3.375861 2.402922 61 1 0 -1.843149 0.153774 1.230081 62 1 0 -3.393724 0.098221 -1.242900 63 1 0 -0.057507 1.052431 -0.243339 64 1 0 -1.200658 1.218086 -1.582330 65 1 0 -6.746233 -3.150206 -1.513669 66 1 0 -5.939379 -6.247286 0.364641 67 1 0 -8.829194 -2.992639 -0.428372 68 1 0 -8.145808 -2.570064 0.983179 69 1 0 -4.672556 -3.100159 -0.121465 70 1 0 -5.609530 -2.597435 1.278921 71 1 0 -5.312606 -0.982479 -1.318761 72 1 0 -6.366425 -0.548375 0.032424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0810890 0.0301822 0.0258261 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 5042.3442661141 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.04660058 A.U. after 14 cycles Convg = 0.4904D-08 -V/T = 2.0073 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.472748288 RMS 0.042517600 Step number 13 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.16D+00 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -1.32186 0.00013 0.00224 0.00230 0.00230 Eigenvalues --- 0.00234 0.00248 0.00518 0.00731 0.00734 Eigenvalues --- 0.00776 0.01019 0.01309 0.01355 0.01383 Eigenvalues --- 0.01424 0.01440 0.01466 0.01525 0.01621 Eigenvalues --- 0.01757 0.01844 0.01891 0.01977 0.02036 Eigenvalues --- 0.02043 0.02057 0.02090 0.02179 0.02238 Eigenvalues --- 0.02245 0.02390 0.02462 0.02480 0.02707 Eigenvalues --- 0.02719 0.02946 0.02981 0.03290 0.03476 Eigenvalues --- 0.03750 0.03970 0.03977 0.03979 0.04019 Eigenvalues --- 0.04256 0.04346 0.04450 0.04457 0.04477 Eigenvalues --- 0.04567 0.04618 0.04650 0.04752 0.04753 Eigenvalues --- 0.04861 0.05039 0.05172 0.05201 0.05344 Eigenvalues --- 0.05443 0.05519 0.05569 0.05591 0.05701 Eigenvalues --- 0.05773 0.06662 0.06968 0.07053 0.07084 Eigenvalues --- 0.07173 0.07383 0.07845 0.08178 0.08503 Eigenvalues --- 0.08933 0.09322 0.09491 0.10466 0.10642 Eigenvalues --- 0.11057 0.11397 0.12108 0.12715 0.12745 Eigenvalues --- 0.12956 0.13518 0.13644 0.13846 0.14364 Eigenvalues --- 0.14806 0.15766 0.15874 0.15984 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16008 Eigenvalues --- 0.16183 0.17023 0.18254 0.18291 0.18399 Eigenvalues --- 0.18578 0.18909 0.19268 0.19526 0.20287 Eigenvalues --- 0.21158 0.21796 0.21940 0.21951 0.22014 Eigenvalues --- 0.22090 0.22134 0.22284 0.22667 0.23230 Eigenvalues --- 0.23520 0.24531 0.24640 0.24699 0.24874 Eigenvalues --- 0.24963 0.24986 0.24993 0.25000 0.25000 Eigenvalues --- 0.25002 0.25005 0.25040 0.25099 0.25161 Eigenvalues --- 0.25215 0.25240 0.26358 0.26633 0.26924 Eigenvalues --- 0.27095 0.27119 0.27150 0.27774 0.27912 Eigenvalues --- 0.34038 0.34106 0.34169 0.34184 0.34216 Eigenvalues --- 0.34226 0.34265 0.34298 0.34301 0.34304 Eigenvalues --- 0.34316 0.34362 0.34367 0.34370 0.34420 Eigenvalues --- 0.34457 0.34462 0.34468 0.34574 0.34660 Eigenvalues --- 0.34693 0.35234 0.35446 0.35887 0.37199 Eigenvalues --- 0.37656 0.38196 0.38262 0.38473 0.38618 Eigenvalues --- 0.40964 0.43914 0.43933 0.43944 0.43994 Eigenvalues --- 0.44005 0.45188 0.46481 0.47139 0.60319 Eigenvalues --- 0.60868 0.61203 0.62515 0.64467 0.66103 Eigenvalues --- 0.66741 0.66895 0.70851 0.76615 0.76748 Eigenvalues --- 0.76906 0.80972 0.90328 0.91834 0.92176 Eigenvalues --- 0.92330 0.93234 0.93544 0.93878 0.94054 Eigenvalues --- 0.94173 0.94284 0.99840 1.06182 5.44464 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.321863 Eigenvector: 1 R1 -0.00383 R2 0.00002 R3 0.00712 R4 0.08942 R5 0.04747 R6 -0.01046 R7 -0.03070 R8 0.07301 R9 -0.00275 R10 0.08261 R11 0.01016 R12 0.03458 R13 -0.01577 R14 0.00911 R15 -0.11881 R16 0.00194 R17 -0.01553 R18 -0.04033 R19 -0.02450 R20 0.01164 R21 -0.03675 R22 -0.00241 R23 -0.03109 R24 0.02353 R25 -0.00982 R26 0.00335 R27 0.02356 R28 -0.10273 R29 -0.03077 R30 0.02058 R31 -0.00854 R32 -0.00737 R33 0.00696 R34 0.01376 R35 0.05588 R36 -0.01700 R37 -0.02920 R38 -0.01903 R39 0.03886 R40 -0.02421 R41 -0.00197 R42 0.00710 R43 -0.00812 R44 0.06440 R45 -0.01285 R46 -0.01999 R47 -0.03763 R48 0.01273 R49 -0.07667 R50 -0.00464 R51 -0.05688 R52 -0.00516 R53 -0.02212 R54 -0.01498 R55 0.00320 R56 -0.00516 R57 0.00526 R58 -0.00327 R59 -0.01227 R60 -0.01247 R61 0.04843 R62 -0.01276 R63 0.00082 R64 -0.00217 R65 0.03390 R66 0.00190 R67 -0.00212 R68 -0.03932 R69 -0.00043 R70 -0.01200 R71 0.04612 A1 -0.01036 A2 0.01558 A3 -0.00704 A4 -0.15204 A5 -0.07141 A6 0.03587 A7 0.28502 A8 0.00272 A9 -0.09369 A10 -0.09922 A11 0.19573 A12 -0.12179 A13 -0.00078 A14 0.31283 A15 -0.07802 A16 -0.15989 A17 -0.18107 A18 0.02862 A19 0.05414 A20 -0.05729 A21 0.01383 A22 0.04196 A23 -0.00222 A24 0.00783 A25 -0.00461 A26 0.06759 A27 -0.03429 A28 -0.03308 A29 -0.02787 A30 -0.03841 A31 0.06800 A32 -0.01364 A33 -0.00094 A34 0.01632 A35 0.06323 A36 -0.00065 A37 -0.06477 A38 -0.03476 A39 0.12406 A40 -0.09014 A41 -0.15641 A42 0.04252 A43 0.01751 A44 -0.01653 A45 0.10908 A46 0.00235 A47 0.04927 A48 -0.09745 A49 0.12317 A50 -0.02445 A51 0.07459 A52 -0.04161 A53 0.00031 A54 0.01920 A55 -0.06834 A56 0.01112 A57 0.01942 A58 -0.01215 A59 -0.00716 A60 0.02024 A61 -0.01513 A62 -0.00569 A63 0.02269 A64 0.02190 A65 -0.01644 A66 0.00467 A67 -0.00392 A68 -0.01498 A69 0.00862 A70 0.01730 A71 -0.01457 A72 -0.00339 A73 -0.01036 A74 0.04456 A75 -0.05080 A76 0.00497 A77 -0.02566 A78 0.03420 A79 -0.02925 A80 -0.02663 A81 0.03703 A82 0.01034 A83 -0.02016 A84 0.01655 A85 0.00422 A86 -0.00001 A87 -0.00904 A88 0.00467 A89 0.01316 A90 -0.02091 A91 0.01263 A92 -0.00116 A93 0.00577 A94 0.00914 A95 -0.01357 A96 -0.00652 A97 0.00052 A98 0.00371 A99 -0.02163 A100 -0.00262 A101 0.02169 A102 -0.00828 A103 -0.00332 A104 0.00915 A105 0.00185 A106 0.01477 A107 -0.00537 A108 -0.00495 A109 -0.00363 A110 -0.00545 A111 0.00410 A112 -0.02160 A113 0.00940 A114 0.01269 A115 0.00501 A116 -0.00598 A117 0.00101 A118 0.02488 A119 -0.04133 A120 0.01644 D1 0.08086 D2 -0.12617 D3 0.01612 D4 0.08645 D5 -0.12058 D6 0.02171 D7 -0.04036 D8 0.13175 D9 -0.07021 D10 0.10190 D11 -0.01386 D12 0.15825 D13 0.16854 D14 0.07201 D15 0.01570 D16 0.22846 D17 0.13193 D18 0.07562 D19 0.11076 D20 0.01423 D21 -0.04208 D22 -0.08866 D23 0.07983 D24 -0.04083 D25 -0.01162 D26 -0.04140 D27 -0.00125 D28 0.02796 D29 -0.00182 D30 0.02690 D31 0.05611 D32 0.02634 D33 0.01136 D34 0.01601 D35 -0.00543 D36 -0.00079 D37 -0.00805 D38 -0.00341 D39 0.01825 D40 -0.00309 D41 0.02558 D42 0.00425 D43 0.03040 D44 -0.03735 D45 0.03080 D46 0.02606 D47 -0.04170 D48 0.02645 D49 0.05563 D50 0.10359 D51 0.08415 D52 0.13211 D53 0.04421 D54 0.09216 D55 0.07579 D56 -0.00766 D57 0.03189 D58 0.05200 D59 -0.03144 D60 0.00810 D61 0.05897 D62 -0.02447 D63 0.01507 D64 0.02481 D65 0.03667 D66 0.07326 D67 0.08512 D68 -0.00131 D69 0.04372 D70 -0.00683 D71 0.02691 D72 0.09127 D73 0.04181 D74 0.05151 D75 0.07011 D76 0.02064 D77 0.03034 D78 0.00859 D79 0.02291 D80 0.02038 D81 0.03470 D82 0.00949 D83 0.02381 D84 -0.05653 D85 -0.04197 D86 0.00943 D87 0.00725 D88 0.01084 D89 -0.00995 D90 -0.01213 D91 -0.00854 D92 0.04151 D93 0.00988 D94 0.05879 D95 0.02716 D96 0.01229 D97 -0.02711 D98 0.02183 D99 -0.01757 D100 0.02165 D101 -0.01775 D102 0.02124 D103 -0.01667 D104 0.04919 D105 0.02296 D106 0.03789 D107 0.01984 D108 -0.00639 D109 0.00854 D110 0.05722 D111 0.04731 D112 0.04968 D113 0.03977 D114 0.03015 D115 0.02024 D116 0.02763 D117 0.01712 D118 0.00446 D119 0.00136 D120 -0.00915 D121 -0.02181 D122 0.03677 D123 0.02626 D124 0.01361 D125 0.01395 D126 0.03622 D127 0.02442 D128 0.04670 D129 -0.01951 D130 -0.02244 D131 -0.01175 D132 -0.03223 D133 0.03089 D134 -0.02855 D135 0.03457 D136 -0.02795 D137 0.03517 D138 0.00565 D139 0.01087 D140 -0.00605 D141 -0.00083 D142 -0.00729 D143 -0.00207 D144 -0.00342 D145 -0.00499 D146 -0.00396 D147 0.00649 D148 0.00493 D149 0.00595 D150 0.00564 D151 0.00407 D152 0.00510 D153 -0.03080 D154 0.03318 D155 -0.00292 D156 -0.00516 D157 0.00930 D158 -0.00224 D159 -0.00447 D160 0.00998 D161 -0.00246 D162 -0.00470 D163 0.00975 D164 0.01651 D165 -0.00565 D166 0.01645 D167 -0.00571 D168 0.01606 D169 -0.00610 Cosine: 0.906 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.22319732 RMS(Int)= 0.00456466 Iteration 2 RMS(Cart)= 0.10308837 RMS(Int)= 0.00069845 Iteration 3 RMS(Cart)= 0.00252258 RMS(Int)= 0.00003968 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77813 0.00138 0.00000 0.00042 0.00042 2.77855 R2 1.92564 -0.00012 0.00000 -0.00012 -0.00012 1.92551 R3 1.92450 -0.00000 0.00000 0.00073 0.00073 1.92523 R4 2.89211 -0.00129 0.00000 0.00698 0.00698 2.89909 R5 2.90426 0.00159 0.00000 0.00448 0.00448 2.90874 R6 2.09289 0.00029 0.00000 -0.00089 -0.00089 2.09200 R7 2.28671 0.00344 0.00000 -0.00183 -0.00183 2.28488 R8 2.56737 -0.00470 0.00000 0.00626 0.00626 2.57364 R9 1.84359 0.00070 0.00000 -0.00004 -0.00004 1.84355 R10 2.91677 -0.00184 0.00000 0.00516 0.00516 2.92192 R11 2.07337 -0.00020 0.00000 0.00094 0.00094 2.07431 R12 2.06844 -0.00107 0.00000 0.00251 0.00251 2.07095 R13 2.87689 0.00125 0.00000 -0.00062 -0.00062 2.87627 R14 2.06801 -0.00018 0.00000 0.00063 0.00063 2.06864 R15 2.06653 0.00293 0.00000 -0.00853 -0.00853 2.05800 R16 2.32146 -0.00010 0.00000 0.00001 0.00001 2.32147 R17 2.58205 0.00393 0.00000 0.00021 0.00021 2.58226 R18 2.73221 0.00567 0.00000 -0.00033 -0.00033 2.73188 R19 1.91095 0.00355 0.00000 -0.00101 -0.00101 1.90993 R20 2.91803 0.00429 0.00000 -0.00139 -0.00139 2.91664 R21 2.93030 0.05646 0.00000 0.00034 0.00034 2.93064 R22 2.08463 -0.00120 0.00000 -0.00135 -0.00135 2.08329 R23 2.32285 0.00038 0.00000 -0.00365 -0.00365 2.31920 R24 2.56273 -0.03922 0.00000 0.00050 0.00050 2.56323 R25 3.51701 0.03430 0.00000 0.00277 0.00277 3.51979 R26 2.05821 -0.00032 0.00000 0.00009 0.00009 2.05830 R27 2.06477 -0.00033 0.00000 0.00260 0.00260 2.06737 R28 3.90678 0.06390 0.00000 0.00285 0.00285 3.90963 R29 2.72726 0.00420 0.00000 -0.00171 -0.00171 2.72555 R30 1.92158 -0.00279 0.00000 0.00096 0.00096 1.92254 R31 2.87569 -0.04998 0.00000 -0.00660 -0.00660 2.86909 R32 2.06789 0.00078 0.00000 -0.00052 -0.00052 2.06738 R33 2.07100 -0.00094 0.00000 0.00011 0.00011 2.07111 R34 2.28271 0.00721 0.00000 0.00284 0.00284 2.28555 R35 2.56186 -0.04374 0.00000 0.00238 0.00238 2.56424 R36 1.84391 0.00211 0.00000 -0.00066 -0.00066 1.84325 R37 2.73786 0.00287 0.00000 -0.00187 -0.00187 2.73599 R38 2.56373 -0.00605 0.00000 -0.00258 -0.00258 2.56115 R39 1.93236 -0.00221 0.00000 0.00261 0.00261 1.93497 R40 2.87627 0.00130 0.00000 -0.00149 -0.00149 2.87478 R41 2.07601 -0.00015 0.00000 -0.00006 -0.00006 2.07595 R42 2.06002 -0.00069 0.00000 0.00001 0.00001 2.06003 R43 2.27966 -0.00005 0.00000 -0.00014 -0.00014 2.27952 R44 2.57361 -0.00452 0.00000 0.00541 0.00541 2.57902 R45 1.84191 0.00128 0.00000 -0.00086 -0.00086 1.84105 R46 2.31818 -0.02547 0.00000 -0.00251 -0.00251 2.31567 R47 2.94473 0.00365 0.00000 -0.00632 -0.00632 2.93840 R48 2.77448 -0.00779 0.00000 -0.00561 -0.00561 2.76887 R49 2.87101 0.06059 0.00000 0.00795 0.00795 2.87896 R50 2.07039 0.00010 0.00000 -0.00026 -0.00026 2.07013 R51 2.57347 0.00088 0.00000 -0.00577 -0.00577 2.56770 R52 1.90950 0.00056 0.00000 -0.00032 -0.00032 1.90918 R53 3.49878 0.00505 0.00000 0.00094 0.00094 3.49973 R54 2.06291 -0.00357 0.00000 -0.00220 -0.00220 2.06071 R55 2.06786 -0.00151 0.00000 -0.00102 -0.00102 2.06684 R56 2.90625 0.00016 0.00000 -0.00030 -0.00030 2.90595 R57 2.76572 -0.00047 0.00000 0.00027 0.00027 2.76599 R58 2.89936 0.00030 0.00000 0.00019 0.00019 2.89955 R59 2.08121 0.00031 0.00000 -0.00108 -0.00108 2.08013 R60 2.28827 0.00158 0.00000 -0.00036 -0.00036 2.28792 R61 2.56343 -0.00268 0.00000 0.00437 0.00437 2.56780 R62 1.84393 0.00108 0.00000 -0.00092 -0.00092 1.84301 R63 1.92610 -0.00001 0.00000 0.00005 0.00005 1.92615 R64 1.92882 0.00014 0.00000 -0.00019 -0.00019 1.92863 R65 2.91358 -0.00156 0.00000 0.00191 0.00191 2.91549 R66 2.06781 -0.00006 0.00000 0.00016 0.00016 2.06797 R67 2.07171 0.00008 0.00000 -0.00014 -0.00014 2.07157 R68 2.86040 0.00310 0.00000 -0.00133 -0.00133 2.85907 R69 2.07316 0.00013 0.00000 0.00015 0.00015 2.07331 R70 2.06622 0.00065 0.00000 -0.00076 -0.00076 2.06546 R71 2.33640 -0.00365 0.00000 0.00338 0.00338 2.33977 A1 1.89819 0.00025 0.00000 -0.00078 -0.00078 1.89741 A2 1.90781 -0.00119 0.00000 -0.00035 -0.00035 1.90746 A3 1.86753 0.00054 0.00000 0.00054 0.00054 1.86807 A4 1.82995 0.00172 0.00000 -0.00980 -0.00978 1.82016 A5 1.90916 0.00250 0.00000 -0.00229 -0.00226 1.90689 A6 1.95569 -0.00050 0.00000 0.00518 0.00516 1.96086 A7 2.04958 -0.00569 0.00000 0.01334 0.01333 2.06291 A8 1.83378 0.00023 0.00000 -0.00142 -0.00142 1.83237 A9 1.88595 0.00159 0.00000 -0.00451 -0.00451 1.88143 A10 2.13783 0.00153 0.00000 -0.00610 -0.00614 2.13170 A11 2.00819 -0.00369 0.00000 0.01327 0.01323 2.02143 A12 2.12384 0.00347 0.00000 -0.00477 -0.00481 2.11903 A13 1.84410 0.00010 0.00000 0.00099 0.00099 1.84509 A14 2.01001 -0.00639 0.00000 0.01906 0.01909 2.02909 A15 1.86251 0.00127 0.00000 -0.00349 -0.00348 1.85903 A16 1.90928 0.00442 0.00000 -0.00920 -0.00920 1.90008 A17 1.85753 0.00452 0.00000 -0.00651 -0.00651 1.85102 A18 1.95907 -0.00207 0.00000 -0.00492 -0.00490 1.95417 A19 1.85567 -0.00124 0.00000 0.00430 0.00426 1.85993 A20 1.93286 0.00117 0.00000 -0.00337 -0.00337 1.92948 A21 1.92137 -0.00098 0.00000 -0.00007 -0.00007 1.92130 A22 1.93093 -0.00020 0.00000 0.00257 0.00257 1.93350 A23 1.86128 0.00033 0.00000 0.00128 0.00128 1.86256 A24 1.92586 -0.00033 0.00000 0.00061 0.00061 1.92648 A25 1.88984 -0.00001 0.00000 -0.00103 -0.00103 1.88881 A26 2.15482 -0.00478 0.00000 0.00146 0.00146 2.15628 A27 2.00418 0.00115 0.00000 -0.00179 -0.00179 2.00239 A28 2.12334 0.00361 0.00000 0.00029 0.00029 2.12363 A29 2.09868 0.00486 0.00000 0.00359 0.00359 2.10227 A30 2.08677 0.00082 0.00000 -0.00158 -0.00158 2.08518 A31 2.01453 -0.00521 0.00000 -0.00175 -0.00175 2.01278 A32 1.85517 -0.08310 0.00000 -0.00912 -0.00911 1.84606 A33 1.90221 -0.06244 0.00000 -0.00662 -0.00660 1.89561 A34 1.87418 0.03937 0.00000 0.00618 0.00611 1.88029 A35 2.01627 0.20133 0.00000 0.02594 0.02596 2.04223 A36 1.91883 -0.04842 0.00000 -0.00848 -0.00846 1.91037 A37 1.89218 -0.05503 0.00000 -0.00874 -0.00872 1.88346 A38 2.10695 -0.06086 0.00000 -0.00595 -0.00597 2.10098 A39 2.02760 0.12052 0.00000 0.01555 0.01553 2.04313 A40 2.14846 -0.05912 0.00000 -0.00940 -0.00942 2.13904 A41 1.97225 0.07127 0.00000 -0.00714 -0.00725 1.96501 A42 1.88267 -0.10947 0.00000 -0.01781 -0.01786 1.86481 A43 1.92323 0.07387 0.00000 0.01993 0.01996 1.94318 A44 1.85155 -0.02758 0.00000 -0.00148 -0.00166 1.84989 A45 1.90496 -0.02000 0.00000 0.00690 0.00685 1.91182 A46 1.92792 0.00661 0.00000 -0.00167 -0.00156 1.92636 A47 1.78382 0.21904 0.00000 0.03580 0.03580 1.81963 A48 2.12492 -0.07740 0.00000 -0.01149 -0.01149 2.11343 A49 2.08666 0.04099 0.00000 0.00949 0.00949 2.09616 A50 2.06610 0.03555 0.00000 0.00219 0.00219 2.06829 A51 2.00362 -0.00357 0.00000 -0.00485 -0.00485 1.99877 A52 1.95429 -0.00838 0.00000 -0.00238 -0.00238 1.95191 A53 1.86896 0.00908 0.00000 0.00332 0.00330 1.87226 A54 1.86174 0.02464 0.00000 0.00782 0.00782 1.86956 A55 1.88865 -0.02178 0.00000 -0.00470 -0.00470 1.88396 A56 1.88265 -0.00101 0.00000 0.00082 0.00083 1.88349 A57 2.15059 0.03024 0.00000 0.00733 0.00733 2.15791 A58 1.97289 -0.06668 0.00000 -0.01455 -0.01455 1.95834 A59 2.15967 0.03658 0.00000 0.00725 0.00725 2.16692 A60 1.84410 0.00523 0.00000 0.01011 0.01011 1.85421 A61 2.12020 0.00517 0.00000 0.00389 0.00389 2.12409 A62 2.08663 -0.00047 0.00000 -0.00004 -0.00004 2.08659 A63 2.06987 -0.00476 0.00000 -0.00407 -0.00407 2.06580 A64 1.98707 -0.00307 0.00000 -0.00112 -0.00112 1.98595 A65 1.91203 0.00097 0.00000 0.00014 0.00014 1.91217 A66 1.89986 0.00043 0.00000 -0.00040 -0.00040 1.89946 A67 1.87777 0.00101 0.00000 0.00083 0.00083 1.87860 A68 1.88344 0.00154 0.00000 0.00077 0.00077 1.88421 A69 1.90204 -0.00083 0.00000 -0.00018 -0.00018 1.90186 A70 2.19531 -0.00192 0.00000 -0.00015 -0.00016 2.19516 A71 1.93841 -0.00002 0.00000 -0.00110 -0.00110 1.93731 A72 2.14931 0.00198 0.00000 0.00134 0.00134 2.15065 A73 1.85100 0.00154 0.00000 0.00212 0.00212 1.85312 A74 2.16922 -0.02274 0.00000 0.00410 0.00409 2.17331 A75 1.99735 -0.03088 0.00000 -0.02306 -0.02307 1.97427 A76 2.11571 0.05420 0.00000 0.01929 0.01928 2.13499 A77 1.97287 -0.06783 0.00000 -0.02871 -0.02892 1.94395 A78 1.88476 0.12167 0.00000 0.04016 0.04025 1.92501 A79 1.88078 -0.01565 0.00000 -0.00678 -0.00698 1.87381 A80 1.91827 -0.02930 0.00000 0.00187 0.00212 1.92040 A81 1.87641 0.02268 0.00000 0.00084 0.00064 1.87705 A82 1.93081 -0.03396 0.00000 -0.00827 -0.00829 1.92252 A83 2.15777 -0.01171 0.00000 -0.01913 -0.01913 2.13864 A84 2.05379 0.00455 0.00000 0.00832 0.00832 2.06211 A85 2.06928 0.00719 0.00000 0.01100 0.01100 2.08028 A86 1.91998 -0.18522 0.00000 -0.03092 -0.03091 1.88907 A87 1.89879 0.05021 0.00000 0.01087 0.01090 1.90970 A88 1.93329 0.04101 0.00000 0.00609 0.00601 1.93930 A89 1.91664 0.07004 0.00000 0.01162 0.01168 1.92833 A90 1.90991 0.04652 0.00000 0.00446 0.00440 1.91431 A91 1.88485 -0.01819 0.00000 -0.00131 -0.00140 1.88345 A92 1.77341 0.47275 0.00000 0.07427 0.07427 1.84768 A93 1.95166 -0.00041 0.00000 -0.00056 -0.00056 1.95110 A94 1.99161 -0.00061 0.00000 0.00035 0.00035 1.99196 A95 1.81897 0.00084 0.00000 0.00057 0.00057 1.81954 A96 1.93945 0.00046 0.00000 -0.00046 -0.00046 1.93899 A97 1.85806 0.00001 0.00000 0.00033 0.00033 1.85839 A98 1.89425 -0.00023 0.00000 -0.00012 -0.00012 1.89413 A99 2.14920 0.00123 0.00000 -0.00117 -0.00118 2.14803 A100 1.99301 -0.00036 0.00000 -0.00002 -0.00002 1.99298 A101 2.14008 -0.00074 0.00000 0.00144 0.00144 2.14152 A102 1.84825 0.00091 0.00000 0.00146 0.00146 1.84971 A103 1.89371 0.00018 0.00000 -0.00030 -0.00030 1.89341 A104 1.90322 -0.00027 0.00000 0.00029 0.00029 1.90351 A105 1.84200 -0.00016 0.00000 -0.00012 -0.00012 1.84188 A106 1.95705 -0.00060 0.00000 0.00109 0.00109 1.95814 A107 1.90972 0.00013 0.00000 -0.00055 -0.00055 1.90917 A108 1.91623 0.00027 0.00000 -0.00021 -0.00021 1.91602 A109 1.92121 0.00030 0.00000 -0.00002 -0.00002 1.92119 A110 1.89365 0.00009 0.00000 -0.00062 -0.00062 1.89303 A111 1.86360 -0.00017 0.00000 0.00027 0.00027 1.86386 A112 1.92770 0.00120 0.00000 -0.00096 -0.00096 1.92673 A113 1.93096 -0.00064 0.00000 -0.00015 -0.00015 1.93081 A114 1.89907 -0.00053 0.00000 0.00031 0.00031 1.89939 A115 1.94858 -0.00013 0.00000 0.00074 0.00074 1.94932 A116 1.87736 0.00015 0.00000 0.00057 0.00057 1.87793 A117 1.87806 -0.00008 0.00000 -0.00048 -0.00048 1.87758 A118 2.03408 0.00213 0.00000 0.00547 0.00547 2.03954 A119 2.12966 -0.00613 0.00000 -0.01158 -0.01158 2.11808 A120 2.11945 0.00400 0.00000 0.00611 0.00611 2.12557 D1 -0.90465 -0.00156 0.00000 0.00483 0.00485 -0.89981 D2 -3.11714 0.00278 0.00000 -0.00377 -0.00378 -3.12092 D3 1.07502 -0.00056 0.00000 0.00011 0.00011 1.07513 D4 -2.93797 -0.00169 0.00000 0.00482 0.00483 -2.93314 D5 1.13273 0.00265 0.00000 -0.00378 -0.00379 1.12894 D6 -0.95830 -0.00069 0.00000 0.00010 0.00010 -0.95820 D7 0.89944 0.00374 0.00000 0.00825 0.00827 0.90771 D8 -2.07008 -0.00501 0.00000 -0.00676 -0.00674 -2.07682 D9 3.02239 0.00470 0.00000 0.00613 0.00611 3.02850 D10 0.05287 -0.00405 0.00000 -0.00888 -0.00890 0.04397 D11 -1.16477 0.00343 0.00000 0.00744 0.00744 -1.15734 D12 2.14889 -0.00532 0.00000 -0.00757 -0.00757 2.14132 D13 -2.52138 -0.00401 0.00000 0.00149 0.00148 -2.51990 D14 -0.46431 -0.00123 0.00000 0.00215 0.00215 -0.46216 D15 1.53640 0.00015 0.00000 0.00082 0.00083 1.53723 D16 1.68037 -0.00431 0.00000 0.00702 0.00701 1.68738 D17 -2.54574 -0.00153 0.00000 0.00768 0.00768 -2.53807 D18 -0.54503 -0.00015 0.00000 0.00635 0.00636 -0.53867 D19 -0.38800 -0.00212 0.00000 0.00362 0.00362 -0.38439 D20 1.66907 0.00066 0.00000 0.00428 0.00428 1.67335 D21 -2.61340 0.00205 0.00000 0.00295 0.00297 -2.61044 D22 3.05951 0.00399 0.00000 0.00675 0.00676 3.06627 D23 0.08847 -0.00448 0.00000 -0.00796 -0.00797 0.08050 D24 -3.10110 0.00042 0.00000 0.00033 0.00032 -3.10078 D25 1.12810 -0.00009 0.00000 0.00086 0.00085 1.12895 D26 -0.96003 0.00067 0.00000 0.00055 0.00054 -0.95949 D27 1.12222 -0.00055 0.00000 -0.00197 -0.00195 1.12027 D28 -0.93177 -0.00106 0.00000 -0.00143 -0.00142 -0.93319 D29 -3.01990 -0.00030 0.00000 -0.00174 -0.00173 -3.02163 D30 -0.90103 -0.00067 0.00000 -0.00065 -0.00065 -0.90168 D31 -2.95502 -0.00118 0.00000 -0.00012 -0.00012 -2.95514 D32 1.24004 -0.00042 0.00000 -0.00042 -0.00042 1.23961 D33 -1.61934 0.00049 0.00000 0.00208 0.00208 -1.61726 D34 1.47858 0.00017 0.00000 0.00098 0.00098 1.47957 D35 0.47105 0.00016 0.00000 0.00088 0.00088 0.47193 D36 -2.71421 -0.00015 0.00000 -0.00022 -0.00022 -2.71443 D37 2.51984 0.00017 0.00000 0.00071 0.00071 2.52054 D38 -0.66542 -0.00014 0.00000 -0.00039 -0.00039 -0.66581 D39 3.01446 0.00044 0.00000 0.00198 0.00198 3.01644 D40 0.31912 0.00056 0.00000 0.00176 0.00176 0.32088 D41 -0.16994 -0.00010 0.00000 0.00095 0.00095 -0.16899 D42 -2.86527 0.00003 0.00000 0.00073 0.00073 -2.86455 D43 -2.78159 0.07821 0.00000 0.00907 0.00908 -2.77251 D44 1.31780 -0.07706 0.00000 -0.01278 -0.01279 1.30501 D45 -0.72848 -0.00052 0.00000 -0.00233 -0.00233 -0.73081 D46 -0.06866 0.07943 0.00000 0.00925 0.00926 -0.05940 D47 -2.25246 -0.07584 0.00000 -0.01260 -0.01261 -2.26507 D48 1.98445 0.00070 0.00000 -0.00215 -0.00215 1.98230 D49 0.12005 0.01618 0.00000 -0.00266 -0.00262 0.11744 D50 -3.00196 -0.01287 0.00000 -0.01375 -0.01373 -3.01569 D51 2.23212 0.00221 0.00000 -0.00148 -0.00148 2.23064 D52 -0.88990 -0.02684 0.00000 -0.01258 -0.01259 -0.90249 D53 -1.90317 0.03949 0.00000 -0.00069 -0.00071 -1.90388 D54 1.25799 0.01044 0.00000 -0.01178 -0.01181 1.24618 D55 -2.77949 0.05384 0.00000 0.01287 0.01282 -2.76667 D56 -0.73842 -0.00900 0.00000 -0.00447 -0.00441 -0.74283 D57 1.36747 -0.02488 0.00000 -0.00571 -0.00576 1.36171 D58 1.41725 0.07361 0.00000 0.01231 0.01227 1.42952 D59 -2.82486 0.01077 0.00000 -0.00503 -0.00496 -2.82982 D60 -0.71897 -0.00511 0.00000 -0.00627 -0.00631 -0.72528 D61 -0.74466 0.03633 0.00000 0.01179 0.01177 -0.73290 D62 1.29640 -0.02651 0.00000 -0.00555 -0.00546 1.29094 D63 -2.88089 -0.04239 0.00000 -0.00679 -0.00681 -2.88770 D64 -3.11903 0.06015 0.00000 0.01582 0.01581 -3.10322 D65 -0.09191 0.05383 0.00000 0.01802 0.01801 -0.07390 D66 0.04265 0.03029 0.00000 0.00438 0.00439 0.04704 D67 3.06977 0.02397 0.00000 0.00658 0.00659 3.07636 D68 -2.65698 -0.22094 0.00000 -0.06556 -0.06556 -2.72254 D69 1.56686 -0.10941 0.00000 -0.03898 -0.03898 1.52788 D70 -0.51059 -0.09140 0.00000 -0.03979 -0.03979 -0.55038 D71 1.37719 0.16578 0.00000 0.05650 0.05650 1.43369 D72 -2.10253 0.03607 0.00000 0.01138 0.01138 -2.09115 D73 2.05461 0.01244 0.00000 0.00649 0.00649 2.06109 D74 -0.00562 0.01274 0.00000 0.00477 0.00477 -0.00086 D75 1.15223 0.04186 0.00000 0.00873 0.00873 1.16096 D76 -0.97382 0.01823 0.00000 0.00384 0.00384 -0.96998 D77 -3.03406 0.01853 0.00000 0.00212 0.00212 -3.03194 D78 -2.66792 -0.00237 0.00000 -0.00169 -0.00168 -2.66961 D79 0.46478 0.01488 0.00000 0.00126 0.00127 0.46605 D80 -0.49232 0.00327 0.00000 -0.00209 -0.00209 -0.49441 D81 2.64038 0.02052 0.00000 0.00087 0.00087 2.64125 D82 1.52929 0.00397 0.00000 0.00055 0.00054 1.52983 D83 -1.62120 0.02121 0.00000 0.00351 0.00350 -1.61770 D84 -3.12761 -0.00804 0.00000 0.00655 0.00655 -3.12105 D85 0.00504 0.00926 0.00000 0.00953 0.00953 0.01457 D86 1.96207 -0.00028 0.00000 -0.00145 -0.00145 1.96062 D87 -2.21791 -0.00034 0.00000 -0.00104 -0.00104 -2.21895 D88 -0.13966 -0.00053 0.00000 -0.00141 -0.00141 -0.14107 D89 -1.05571 0.00074 0.00000 0.00098 0.00098 -1.05473 D90 1.04750 0.00067 0.00000 0.00139 0.00139 1.04889 D91 3.12575 0.00049 0.00000 0.00102 0.00102 3.12677 D92 0.12545 -0.00948 0.00000 -0.00683 -0.00681 0.11864 D93 -3.06173 0.00641 0.00000 0.00177 0.00175 -3.05998 D94 -3.13881 -0.01020 0.00000 -0.00896 -0.00894 3.13543 D95 -0.04280 0.00570 0.00000 -0.00037 -0.00038 -0.04318 D96 -2.34348 -0.00150 0.00000 -0.00470 -0.00470 -2.34818 D97 0.77976 0.00104 0.00000 0.00070 0.00070 0.78046 D98 1.81738 -0.00148 0.00000 -0.00475 -0.00475 1.81263 D99 -1.34257 0.00107 0.00000 0.00065 0.00065 -1.34191 D100 -0.23256 -0.00184 0.00000 -0.00538 -0.00538 -0.23794 D101 2.89068 0.00070 0.00000 0.00002 0.00002 2.89070 D102 -3.12166 -0.00133 0.00000 -0.00264 -0.00264 -3.12429 D103 0.00215 0.00109 0.00000 0.00258 0.00258 0.00474 D104 1.23709 -0.00664 0.00000 -0.01403 -0.01382 1.22327 D105 -2.92007 -0.00210 0.00000 -0.00204 -0.00221 -2.92228 D106 -0.83381 0.01608 0.00000 0.00655 0.00647 -0.82734 D107 -1.94854 0.00659 0.00000 -0.00612 -0.00588 -1.95442 D108 0.17748 0.01113 0.00000 0.00588 0.00573 0.18321 D109 2.26374 0.02930 0.00000 0.01446 0.01441 2.27815 D110 -1.49992 0.04617 0.00000 0.02804 0.02797 -1.47194 D111 1.71639 0.04541 0.00000 0.02447 0.02440 1.74080 D112 2.67620 -0.04289 0.00000 -0.00528 -0.00524 2.67096 D113 -0.39068 -0.04365 0.00000 -0.00885 -0.00881 -0.39949 D114 0.57353 0.00146 0.00000 0.00315 0.00318 0.57671 D115 -2.49335 0.00070 0.00000 -0.00042 -0.00039 -2.49374 D116 3.09985 0.04441 0.00000 0.01507 0.01496 3.11481 D117 0.99969 0.03989 0.00000 0.01287 0.01282 1.01251 D118 -1.06954 0.00681 0.00000 0.00415 0.00406 -1.06548 D119 -1.02395 0.02131 0.00000 0.00691 0.00698 -1.01697 D120 -3.12410 0.01679 0.00000 0.00471 0.00484 -3.11926 D121 1.08985 -0.01629 0.00000 -0.00401 -0.00392 1.08593 D122 1.04551 0.01000 0.00000 0.00402 0.00398 1.04949 D123 -1.05464 0.00548 0.00000 0.00181 0.00184 -1.05280 D124 -3.12387 -0.02760 0.00000 -0.00690 -0.00692 -3.13079 D125 -3.04198 0.00023 0.00000 0.00116 0.00116 -3.04082 D126 0.10040 0.00033 0.00000 0.00173 0.00173 0.10213 D127 0.02427 0.00089 0.00000 0.00464 0.00464 0.02891 D128 -3.11653 0.00099 0.00000 0.00521 0.00521 -3.11132 D129 -3.08809 -0.01050 0.00000 -0.00113 -0.00107 -3.08917 D130 -0.99876 -0.02016 0.00000 0.00028 0.00023 -0.99853 D131 1.06734 0.02731 0.00000 0.00828 0.00827 1.07561 D132 0.53490 0.00127 0.00000 0.00004 0.00004 0.53494 D133 -2.56237 -0.00210 0.00000 -0.00632 -0.00632 -2.56869 D134 2.75483 0.00104 0.00000 -0.00079 -0.00080 2.75403 D135 -0.34245 -0.00233 0.00000 -0.00716 -0.00716 -0.34960 D136 -1.46528 0.00098 0.00000 -0.00039 -0.00040 -1.46568 D137 1.72063 -0.00239 0.00000 -0.00676 -0.00676 1.71387 D138 -0.86953 -0.00042 0.00000 -0.00012 -0.00012 -0.86964 D139 1.12853 -0.00065 0.00000 -0.00027 -0.00027 1.12826 D140 -3.11728 0.00035 0.00000 0.00026 0.00026 -3.11702 D141 -1.11922 0.00012 0.00000 0.00011 0.00011 -1.11912 D142 1.10647 0.00038 0.00000 0.00046 0.00046 1.10693 D143 3.10453 0.00014 0.00000 0.00031 0.00031 3.10483 D144 3.05173 0.00038 0.00000 0.00082 0.00082 3.05255 D145 0.91488 0.00031 0.00000 0.00050 0.00050 0.91538 D146 -1.12506 0.00028 0.00000 0.00062 0.00062 -1.12444 D147 -1.00525 -0.00029 0.00000 -0.00006 -0.00006 -1.00531 D148 3.14109 -0.00035 0.00000 -0.00039 -0.00039 3.14070 D149 1.10116 -0.00038 0.00000 -0.00027 -0.00027 1.10089 D150 1.03215 -0.00015 0.00000 -0.00000 -0.00000 1.03215 D151 -1.10470 -0.00022 0.00000 -0.00033 -0.00033 -1.10502 D152 3.13856 -0.00025 0.00000 -0.00021 -0.00021 3.13834 D153 -3.13708 0.00165 0.00000 0.00312 0.00312 -3.13396 D154 0.04857 -0.00176 0.00000 -0.00313 -0.00313 0.04543 D155 3.01370 0.00005 0.00000 -0.00024 -0.00024 3.01346 D156 -1.10301 0.00028 0.00000 -0.00007 -0.00007 -1.10308 D157 0.95672 -0.00051 0.00000 -0.00055 -0.00055 0.95617 D158 -1.13918 0.00002 0.00000 -0.00020 -0.00020 -1.13938 D159 1.02730 0.00025 0.00000 -0.00003 -0.00003 1.02727 D160 3.08703 -0.00054 0.00000 -0.00052 -0.00052 3.08651 D161 0.89428 0.00003 0.00000 -0.00025 -0.00025 0.89403 D162 3.06076 0.00026 0.00000 -0.00009 -0.00009 3.06068 D163 -1.16269 -0.00053 0.00000 -0.00057 -0.00057 -1.16326 D164 2.11955 0.00023 0.00000 0.00272 0.00272 2.12227 D165 -1.02283 0.00013 0.00000 0.00214 0.00214 -1.02069 D166 -0.03677 0.00028 0.00000 0.00308 0.00308 -0.03369 D167 3.10404 0.00017 0.00000 0.00250 0.00250 3.10654 D168 -2.09338 0.00036 0.00000 0.00290 0.00290 -2.09048 D169 1.04743 0.00025 0.00000 0.00232 0.00232 1.04975 Item Value Threshold Converged? Maximum Force 0.472748 0.002500 NO RMS Force 0.042518 0.001667 NO Maximum Displacement 1.489880 0.010000 NO RMS Displacement 0.323826 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.451127 3.548040 2.687887 2 6 0 -7.688683 2.430717 1.762106 3 6 0 -8.175691 1.288998 2.663699 4 8 0 -9.087751 1.430574 3.444747 5 8 0 -7.402346 0.167980 2.671153 6 6 0 -6.426506 2.198470 0.912267 7 6 0 -6.659032 1.765321 -0.553713 8 6 0 -5.330945 1.517056 -1.254569 9 8 0 -4.733780 2.374262 -1.900883 10 7 0 -4.810885 0.267299 -1.067771 11 6 0 -3.636883 -0.154444 -1.798355 12 6 0 -3.658085 -1.697487 -1.771768 13 8 0 -4.623775 -2.297018 -1.308961 14 6 0 -2.395137 0.543559 -1.185221 15 16 0 -0.957042 0.612633 -2.366896 16 7 0 -2.570264 -2.338243 -2.267662 17 6 0 -2.517571 -3.778290 -2.328553 18 6 0 -1.383550 -4.401478 -1.534357 19 8 0 -0.881149 -5.467281 -1.807213 20 8 0 -0.998018 -3.621879 -0.492789 21 7 0 3.460052 -2.283138 1.967904 22 6 0 3.983790 -3.504557 2.542383 23 6 0 5.480680 -3.685189 2.340010 24 8 0 6.026722 -4.700192 1.984063 25 8 0 6.152773 -2.526295 2.600441 26 6 0 2.615358 -2.299560 0.908156 27 8 0 2.129544 -3.314543 0.422983 28 6 0 2.268575 -0.878118 0.381781 29 7 0 3.422839 -0.253404 -0.269595 30 6 0 1.095387 -0.945331 -0.587808 31 16 0 0.701777 0.777524 -1.141572 32 6 0 6.633650 3.359102 -0.714696 33 6 0 6.620657 4.883819 -0.515236 34 8 0 7.613576 5.570563 -0.606479 35 8 0 5.405252 5.391297 -0.181083 36 7 0 7.911611 2.769437 -0.312786 37 6 0 5.456678 2.629908 -0.053393 38 6 0 5.443691 1.123343 -0.385585 39 6 0 4.381272 0.413881 0.424945 40 8 0 4.381980 0.436298 1.662896 41 1 0 -8.283989 3.681732 3.259464 42 1 0 -7.315215 4.404753 2.153564 43 1 0 -8.530411 2.628529 1.070804 44 1 0 -7.802151 -0.424444 3.335171 45 1 0 -5.900903 3.160956 0.864713 46 1 0 -5.763675 1.506416 1.443974 47 1 0 -7.162193 2.564969 -1.106622 48 1 0 -7.284031 0.874615 -0.598947 49 1 0 -5.412904 -0.479244 -0.748790 50 1 0 -3.744303 0.196412 -2.837926 51 1 0 -2.676743 1.578298 -0.994485 52 1 0 -2.082714 0.056551 -0.256746 53 1 0 -1.815136 -1.806313 -2.694112 54 1 0 -2.426412 -4.139013 -3.357350 55 1 0 -3.462381 -4.156008 -1.921316 56 1 0 -0.260960 -4.091021 -0.059114 57 1 0 3.814831 -1.379379 2.293178 58 1 0 3.790508 -3.514779 3.623743 59 1 0 3.477700 -4.354292 2.083917 60 1 0 7.094047 -2.715357 2.434901 61 1 0 2.006237 -0.263185 1.249582 62 1 0 3.468667 -0.272300 -1.278672 63 1 0 0.235631 -1.390774 -0.086266 64 1 0 1.336791 -1.565199 -1.455979 65 1 0 6.558349 3.227783 -1.804992 66 1 0 5.531569 6.354272 -0.092238 67 1 0 8.663888 3.296648 -0.754423 68 1 0 8.038423 2.901223 0.691282 69 1 0 4.517527 3.092838 -0.371560 70 1 0 5.513531 2.744877 1.035306 71 1 0 5.304477 0.966179 -1.462457 72 1 0 6.410468 0.693373 -0.111525 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0772977 0.0295219 0.0250888 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4970.8217563723 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.06650399 A.U. after 16 cycles Convg = 0.2994D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032839528 RMS 0.003897182 Step number 14 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.98D-01 RLast= 1.85D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.43239 0.00012 0.00224 0.00230 0.00230 Eigenvalues --- 0.00234 0.00248 0.00517 0.00731 0.00734 Eigenvalues --- 0.00774 0.01018 0.01309 0.01354 0.01383 Eigenvalues --- 0.01424 0.01440 0.01466 0.01524 0.01620 Eigenvalues --- 0.01757 0.01841 0.01888 0.01974 0.02035 Eigenvalues --- 0.02042 0.02056 0.02089 0.02178 0.02237 Eigenvalues --- 0.02244 0.02383 0.02463 0.02477 0.02676 Eigenvalues --- 0.02716 0.02945 0.02981 0.03283 0.03471 Eigenvalues --- 0.03750 0.03970 0.03977 0.03979 0.04022 Eigenvalues --- 0.04253 0.04315 0.04436 0.04460 0.04482 Eigenvalues --- 0.04513 0.04619 0.04628 0.04731 0.04753 Eigenvalues --- 0.04911 0.04973 0.05152 0.05197 0.05298 Eigenvalues --- 0.05440 0.05536 0.05572 0.05596 0.05707 Eigenvalues --- 0.05765 0.06687 0.06967 0.07067 0.07085 Eigenvalues --- 0.07213 0.07475 0.07946 0.08188 0.08589 Eigenvalues --- 0.09025 0.09314 0.09478 0.10458 0.10602 Eigenvalues --- 0.10879 0.11357 0.12115 0.12710 0.12728 Eigenvalues --- 0.13040 0.13507 0.13521 0.13825 0.14346 Eigenvalues --- 0.14811 0.15766 0.15873 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16008 Eigenvalues --- 0.16184 0.17019 0.18285 0.18509 0.18596 Eigenvalues --- 0.18661 0.18918 0.19261 0.19485 0.20258 Eigenvalues --- 0.21161 0.21796 0.21938 0.21948 0.22011 Eigenvalues --- 0.22088 0.22130 0.22278 0.22646 0.23230 Eigenvalues --- 0.23519 0.24538 0.24649 0.24702 0.24896 Eigenvalues --- 0.24964 0.24986 0.24995 0.25000 0.25000 Eigenvalues --- 0.25003 0.25005 0.25043 0.25101 0.25161 Eigenvalues --- 0.25215 0.25240 0.26360 0.26635 0.26925 Eigenvalues --- 0.27096 0.27118 0.27150 0.27775 0.27911 Eigenvalues --- 0.34033 0.34106 0.34168 0.34184 0.34216 Eigenvalues --- 0.34226 0.34265 0.34298 0.34301 0.34304 Eigenvalues --- 0.34317 0.34362 0.34367 0.34370 0.34419 Eigenvalues --- 0.34457 0.34462 0.34468 0.34571 0.34659 Eigenvalues --- 0.34693 0.35238 0.35447 0.35889 0.37199 Eigenvalues --- 0.37658 0.38197 0.38264 0.38473 0.38614 Eigenvalues --- 0.40946 0.43919 0.43933 0.43948 0.43994 Eigenvalues --- 0.44005 0.45176 0.46481 0.47139 0.60362 Eigenvalues --- 0.60868 0.61202 0.62525 0.64468 0.66103 Eigenvalues --- 0.66767 0.66889 0.70864 0.76617 0.76764 Eigenvalues --- 0.76906 0.81177 0.90321 0.91834 0.92170 Eigenvalues --- 0.92329 0.93250 0.93545 0.93876 0.94052 Eigenvalues --- 0.94173 0.94275 0.99835 1.05752 5.79724 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.432388 Eigenvector: 1 R1 -0.00446 R2 0.00010 R3 0.00699 R4 0.08929 R5 0.04655 R6 -0.01042 R7 -0.03164 R8 0.07335 R9 -0.00280 R10 0.08298 R11 0.01011 R12 0.03467 R13 -0.01612 R14 0.00911 R15 -0.11909 R16 0.00206 R17 -0.01705 R18 -0.04282 R19 -0.02556 R20 0.01227 R21 -0.04500 R22 -0.00165 R23 -0.03020 R24 0.02850 R25 -0.01553 R26 0.00342 R27 0.02323 R28 -0.11497 R29 -0.03162 R30 0.02147 R31 0.00035 R32 -0.00751 R33 0.00731 R34 0.01163 R35 0.06199 R36 -0.01779 R37 -0.02964 R38 -0.01778 R39 0.03974 R40 -0.02442 R41 -0.00195 R42 0.00745 R43 -0.00843 R44 0.06480 R45 -0.01296 R46 -0.01701 R47 -0.03536 R48 0.01820 R49 -0.08997 R50 -0.00465 R51 -0.05563 R52 -0.00518 R53 -0.02343 R54 -0.01382 R55 0.00389 R56 -0.00507 R57 0.00530 R58 -0.00349 R59 -0.01220 R60 -0.01313 R61 0.04849 R62 -0.01277 R63 0.00081 R64 -0.00218 R65 0.03434 R66 0.00191 R67 -0.00211 R68 -0.04057 R69 -0.00057 R70 -0.01215 R71 0.04697 A1 -0.01032 A2 0.01609 A3 -0.00731 A4 -0.15157 A5 -0.07128 A6 0.03541 A7 0.28638 A8 0.00254 A9 -0.09441 A10 -0.09829 A11 0.19719 A12 -0.12231 A13 -0.00092 A14 0.31433 A15 -0.07697 A16 -0.16184 A17 -0.18158 A18 0.03006 A19 0.05306 A20 -0.05731 A21 0.01417 A22 0.04176 A23 -0.00253 A24 0.00796 A25 -0.00457 A26 0.06959 A27 -0.03466 A28 -0.03469 A29 -0.03053 A30 -0.03847 A31 0.07039 A32 -0.00018 A33 0.00926 A34 0.00920 A35 0.02939 A36 0.00861 A37 -0.05526 A38 -0.02540 A39 0.10592 A40 -0.08093 A41 -0.16623 A42 0.06102 A43 0.00349 A44 -0.01495 A45 0.11362 A46 0.00126 A47 0.00767 A48 -0.08526 A49 0.11686 A50 -0.03024 A51 0.07785 A52 -0.04069 A53 -0.00199 A54 0.01372 A55 -0.06510 A56 0.01178 A57 0.01314 A58 0.00148 A59 -0.01456 A60 0.01675 A61 -0.01798 A62 -0.00520 A63 0.02509 A64 0.02319 A65 -0.01692 A66 0.00475 A67 -0.00433 A68 -0.01578 A69 0.00892 A70 0.01815 A71 -0.01446 A72 -0.00416 A73 -0.01132 A74 0.04659 A75 -0.03766 A76 -0.01007 A77 -0.00627 A78 0.00614 A79 -0.02582 A80 -0.02381 A81 0.03237 A82 0.01855 A83 -0.01080 A84 0.01251 A85 -0.00117 A86 0.03510 A87 -0.01931 A88 -0.00314 A89 0.00015 A90 -0.02980 A91 0.01650 A92 -0.09071 A93 0.00599 A94 0.00928 A95 -0.01385 A96 -0.00668 A97 0.00049 A98 0.00380 A99 -0.02181 A100 -0.00243 A101 0.02202 A102 -0.00891 A103 -0.00338 A104 0.00924 A105 0.00188 A106 0.01481 A107 -0.00533 A108 -0.00503 A109 -0.00373 A110 -0.00538 A111 0.00412 A112 -0.02184 A113 0.00965 A114 0.01284 A115 0.00493 A116 -0.00613 A117 0.00109 A118 0.02274 A119 -0.03614 A120 0.01337 D1 0.08167 D2 -0.12732 D3 0.01641 D4 0.08729 D5 -0.12171 D6 0.02202 D7 -0.04117 D8 0.13388 D9 -0.07290 D10 0.10216 D11 -0.01513 D12 0.15992 D13 0.16903 D14 0.07190 D15 0.01616 D16 0.22897 D17 0.13184 D18 0.07610 D19 0.11105 D20 0.01392 D21 -0.04182 D22 -0.09007 D23 0.08155 D24 -0.04157 D25 -0.01226 D26 -0.04230 D27 -0.00047 D28 0.02883 D29 -0.00121 D30 0.02733 D31 0.05664 D32 0.02660 D33 0.01115 D34 0.01582 D35 -0.00536 D36 -0.00069 D37 -0.00804 D38 -0.00336 D39 0.01785 D40 -0.00324 D41 0.02539 D42 0.00430 D43 0.01655 D44 -0.02454 D45 0.03082 D46 0.01155 D47 -0.02953 D48 0.02582 D49 0.05210 D50 0.10528 D51 0.08264 D52 0.13582 D53 0.03729 D54 0.09047 D55 0.06528 D56 -0.00523 D57 0.03694 D58 0.03844 D59 -0.03207 D60 0.01009 D61 0.05133 D62 -0.01918 D63 0.02299 D64 0.01380 D65 0.02632 D66 0.06792 D67 0.08043 D68 0.03967 D69 0.06290 D70 0.01019 D71 -0.00401 D72 0.08438 D73 0.03909 D74 0.04905 D75 0.06272 D76 0.01744 D77 0.02740 D78 0.00857 D79 0.01988 D80 0.01997 D81 0.03128 D82 0.00811 D83 0.01942 D84 -0.05609 D85 -0.04460 D86 0.00953 D87 0.00736 D88 0.01107 D89 -0.01026 D90 -0.01243 D91 -0.00871 D92 0.04365 D93 0.00896 D94 0.06113 D95 0.02645 D96 0.01252 D97 -0.02762 D98 0.02213 D99 -0.01801 D100 0.02226 D101 -0.01789 D102 0.02167 D103 -0.01706 D104 0.05375 D105 0.02337 D106 0.03367 D107 0.02132 D108 -0.00906 D109 0.00124 D110 0.04474 D111 0.03575 D112 0.05783 D113 0.04884 D114 0.02956 D115 0.02057 D116 0.01847 D117 0.00852 D118 0.00235 D119 -0.00151 D120 -0.01146 D121 -0.01763 D122 0.03502 D123 0.02506 D124 0.01890 D125 0.01405 D126 0.03541 D127 0.02365 D128 0.04502 D129 -0.01705 D130 -0.01881 D131 -0.01697 D132 -0.03267 D133 0.03135 D134 -0.02892 D135 0.03509 D136 -0.02832 D137 0.03570 D138 0.00578 D139 0.01105 D140 -0.00614 D141 -0.00087 D142 -0.00739 D143 -0.00212 D144 -0.00360 D145 -0.00510 D146 -0.00409 D147 0.00658 D148 0.00508 D149 0.00609 D150 0.00566 D151 0.00416 D152 0.00517 D153 -0.03118 D154 0.03364 D155 -0.00297 D156 -0.00531 D157 0.00948 D158 -0.00226 D159 -0.00460 D160 0.01019 D161 -0.00247 D162 -0.00481 D163 0.00998 D164 0.01625 D165 -0.00525 D166 0.01611 D167 -0.00539 D168 0.01577 D169 -0.00573 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94212 0.05788 Cosine: 1.000 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 14 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.203 Iteration 1 RMS(Cart)= 0.15137826 RMS(Int)= 0.00317927 Iteration 2 RMS(Cart)= 0.00772046 RMS(Int)= 0.00005010 Iteration 3 RMS(Cart)= 0.00003054 RMS(Int)= 0.00004909 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004909 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77855 0.00135 -0.00000 0.00149 0.00149 2.78004 R2 1.92551 -0.00013 0.00000 -0.00004 -0.00003 1.92548 R3 1.92523 -0.00026 -0.00001 -0.00002 -0.00003 1.92520 R4 2.89909 -0.00381 -0.00008 -0.00095 -0.00104 2.89806 R5 2.90874 -0.00003 -0.00005 0.00189 0.00184 2.91058 R6 2.09200 0.00061 0.00001 0.00045 0.00046 2.09246 R7 2.28488 0.00487 0.00002 0.00151 0.00153 2.28641 R8 2.57364 -0.00754 -0.00007 -0.00609 -0.00617 2.56747 R9 1.84355 0.00050 0.00000 0.00031 0.00031 1.84387 R10 2.92192 -0.00340 -0.00006 -0.00102 -0.00108 2.92084 R11 2.07431 -0.00060 -0.00001 -0.00024 -0.00026 2.07406 R12 2.07095 -0.00156 -0.00003 -0.00105 -0.00108 2.06987 R13 2.87627 0.00130 0.00001 0.00109 0.00110 2.87737 R14 2.06864 -0.00034 -0.00001 -0.00009 -0.00009 2.06855 R15 2.05800 0.00586 0.00010 0.00284 0.00294 2.06094 R16 2.32147 -0.00022 -0.00000 -0.00061 -0.00061 2.32086 R17 2.58226 0.00416 -0.00000 0.00255 0.00255 2.58481 R18 2.73188 0.00653 0.00000 0.00400 0.00400 2.73588 R19 1.90993 0.00389 0.00001 0.00234 0.00235 1.91228 R20 2.91664 -0.00115 0.00002 0.00199 0.00201 2.91865 R21 2.93064 -0.00491 -0.00000 0.00110 0.00110 2.93174 R22 2.08329 -0.00052 0.00002 -0.00112 -0.00110 2.08218 R23 2.31920 0.00364 0.00004 0.00104 0.00108 2.32028 R24 2.56323 0.00326 -0.00001 0.00034 0.00033 2.56356 R25 3.51979 -0.00277 -0.00003 -0.00108 -0.00111 3.51867 R26 2.05830 -0.00034 -0.00000 -0.00003 -0.00003 2.05827 R27 2.06737 -0.00098 -0.00003 -0.00071 -0.00075 2.06663 R28 3.90963 -0.00026 -0.00003 0.00727 0.00724 3.91686 R29 2.72555 0.00364 0.00002 0.00242 0.00244 2.72798 R30 1.92254 -0.00306 -0.00001 -0.00229 -0.00230 1.92024 R31 2.86909 0.00598 0.00008 0.00301 0.00309 2.87218 R32 2.06738 0.00054 0.00001 0.00050 0.00051 2.06789 R33 2.07111 -0.00080 -0.00000 -0.00083 -0.00083 2.07028 R34 2.28555 -0.00220 -0.00003 -0.00042 -0.00046 2.28509 R35 2.56424 -0.00264 -0.00003 -0.00450 -0.00453 2.55971 R36 1.84325 0.00408 0.00001 0.00167 0.00168 1.84494 R37 2.73599 0.00203 0.00002 0.00256 0.00259 2.73857 R38 2.56115 0.00187 0.00003 0.00157 0.00160 2.56275 R39 1.93497 -0.00296 -0.00003 -0.00188 -0.00191 1.93306 R40 2.87478 0.00171 0.00002 0.00185 0.00187 2.87665 R41 2.07595 0.00018 0.00000 -0.00007 -0.00007 2.07588 R42 2.06003 -0.00048 -0.00000 -0.00025 -0.00025 2.05978 R43 2.27952 0.00114 0.00000 0.00040 0.00040 2.27992 R44 2.57902 -0.00628 -0.00006 -0.00596 -0.00602 2.57300 R45 1.84105 0.00151 0.00001 0.00057 0.00058 1.84163 R46 2.31567 0.00653 0.00003 0.00168 0.00171 2.31738 R47 2.93840 0.00013 0.00007 0.00256 0.00263 2.94103 R48 2.76887 -0.00136 0.00007 0.00202 0.00209 2.77096 R49 2.87896 0.00083 -0.00009 0.00216 0.00207 2.88103 R50 2.07013 0.00027 0.00000 0.00049 0.00049 2.07062 R51 2.56770 0.00455 0.00007 0.00304 0.00311 2.57081 R52 1.90918 0.00054 0.00000 0.00024 0.00024 1.90942 R53 3.49973 0.00006 -0.00001 0.00018 0.00017 3.49990 R54 2.06071 0.00007 0.00003 -0.00054 -0.00052 2.06019 R55 2.06684 -0.00030 0.00001 -0.00020 -0.00019 2.06665 R56 2.90595 0.00021 0.00000 -0.00018 -0.00017 2.90578 R57 2.76599 -0.00050 -0.00000 0.00015 0.00015 2.76615 R58 2.89955 0.00021 -0.00000 -0.00055 -0.00056 2.89899 R59 2.08013 0.00065 0.00001 0.00058 0.00059 2.08071 R60 2.28792 0.00156 0.00000 0.00057 0.00057 2.28849 R61 2.56780 -0.00449 -0.00005 -0.00464 -0.00469 2.56312 R62 1.84301 0.00145 0.00001 0.00057 0.00059 1.84360 R63 1.92615 -0.00002 -0.00000 0.00005 0.00005 1.92619 R64 1.92863 0.00021 0.00000 0.00033 0.00033 1.92897 R65 2.91549 -0.00206 -0.00002 -0.00272 -0.00274 2.91275 R66 2.06797 -0.00015 -0.00000 0.00000 0.00000 2.06797 R67 2.07157 0.00013 0.00000 0.00036 0.00036 2.07193 R68 2.85907 0.00271 0.00002 0.00219 0.00221 2.86128 R69 2.07331 0.00003 -0.00000 -0.00018 -0.00018 2.07313 R70 2.06546 0.00095 0.00001 0.00085 0.00085 2.06632 R71 2.33977 -0.00419 -0.00004 -0.00111 -0.00115 2.33862 A1 1.89741 0.00022 0.00001 0.00024 0.00025 1.89766 A2 1.90746 -0.00092 0.00000 -0.00208 -0.00207 1.90539 A3 1.86807 0.00044 -0.00001 -0.00020 -0.00021 1.86786 A4 1.82016 0.00378 0.00011 -0.00299 -0.00287 1.81729 A5 1.90689 0.00247 0.00003 -0.00028 -0.00025 1.90664 A6 1.96086 -0.00130 -0.00006 -0.00222 -0.00227 1.95858 A7 2.06291 -0.00844 -0.00016 0.00045 0.00029 2.06320 A8 1.83237 0.00044 0.00002 0.00370 0.00371 1.83608 A9 1.88143 0.00280 0.00005 0.00114 0.00119 1.88263 A10 2.13170 0.00294 0.00007 0.00310 0.00280 2.13450 A11 2.02143 -0.00770 -0.00016 0.00060 0.00008 2.02151 A12 2.11903 0.00580 0.00006 0.00330 0.00298 2.12201 A13 1.84509 -0.00073 -0.00001 -0.00194 -0.00195 1.84314 A14 2.02909 -0.00986 -0.00022 -0.00200 -0.00223 2.02686 A15 1.85903 0.00206 0.00004 -0.00208 -0.00204 1.85699 A16 1.90008 0.00597 0.00011 0.00566 0.00576 1.90585 A17 1.85102 0.00561 0.00008 -0.00026 -0.00019 1.85083 A18 1.95417 -0.00110 0.00006 0.00105 0.00110 1.95528 A19 1.85993 -0.00206 -0.00005 -0.00300 -0.00304 1.85689 A20 1.92948 0.00103 0.00004 0.00092 0.00095 1.93044 A21 1.92130 -0.00096 0.00000 -0.00283 -0.00283 1.91846 A22 1.93350 -0.00022 -0.00003 0.00302 0.00299 1.93649 A23 1.86256 0.00027 -0.00001 -0.00289 -0.00291 1.85965 A24 1.92648 -0.00020 -0.00001 0.00069 0.00068 1.92716 A25 1.88881 0.00007 0.00001 0.00084 0.00085 1.88966 A26 2.15628 -0.00520 -0.00002 -0.00470 -0.00472 2.15156 A27 2.00239 0.00155 0.00002 0.00083 0.00085 2.00324 A28 2.12363 0.00364 -0.00000 0.00367 0.00366 2.12729 A29 2.10227 0.00420 -0.00004 0.00491 0.00471 2.10697 A30 2.08518 0.00089 0.00002 0.00699 0.00686 2.09204 A31 2.01278 -0.00468 0.00002 0.00059 0.00043 2.01321 A32 1.84606 0.00940 0.00011 0.00490 0.00502 1.85108 A33 1.89561 0.00643 0.00008 0.00450 0.00458 1.90019 A34 1.88029 -0.00309 -0.00007 -0.00075 -0.00082 1.87947 A35 2.04223 -0.02038 -0.00030 -0.00413 -0.00445 2.03778 A36 1.91037 0.00250 0.00010 -0.00706 -0.00696 1.90341 A37 1.88346 0.00606 0.00010 0.00282 0.00290 1.88636 A38 2.10098 0.00787 0.00007 0.00057 0.00060 2.10159 A39 2.04313 -0.01749 -0.00018 -0.00529 -0.00551 2.03762 A40 2.13904 0.00962 0.00011 0.00461 0.00469 2.14373 A41 1.96501 -0.00672 0.00008 0.00250 0.00257 1.96758 A42 1.86481 0.00674 0.00021 0.00280 0.00298 1.86779 A43 1.94318 -0.00337 -0.00023 -0.00445 -0.00468 1.93850 A44 1.84989 0.00508 0.00002 0.00686 0.00686 1.85675 A45 1.91182 -0.00004 -0.00008 -0.00371 -0.00379 1.90803 A46 1.92636 -0.00110 0.00002 -0.00341 -0.00338 1.92297 A47 1.81963 -0.01582 -0.00042 -0.01029 -0.01071 1.80891 A48 2.11343 0.01167 0.00013 0.00713 0.00717 2.12059 A49 2.09616 -0.00896 -0.00011 -0.00591 -0.00613 2.09003 A50 2.06829 -0.00252 -0.00003 0.00131 0.00118 2.06947 A51 1.99877 -0.00224 0.00006 -0.00950 -0.00944 1.98932 A52 1.95191 0.00137 0.00003 0.00137 0.00139 1.95330 A53 1.87226 -0.00071 -0.00004 -0.00125 -0.00127 1.87100 A54 1.86956 -0.00159 -0.00009 0.00022 0.00011 1.86967 A55 1.88396 0.00372 0.00006 0.00849 0.00854 1.89250 A56 1.88349 -0.00034 -0.00001 0.00154 0.00152 1.88501 A57 2.15791 -0.00172 -0.00009 0.00274 0.00265 2.16057 A58 1.95834 0.00515 0.00017 -0.00074 -0.00057 1.95777 A59 2.16692 -0.00343 -0.00008 -0.00203 -0.00212 2.16480 A60 1.85421 0.00406 -0.00012 0.00895 0.00883 1.86304 A61 2.12409 0.00131 -0.00005 -0.00163 -0.00167 2.12242 A62 2.08659 0.00066 0.00000 0.00303 0.00303 2.08962 A63 2.06580 -0.00207 0.00005 -0.00134 -0.00130 2.06450 A64 1.98595 -0.00145 0.00001 -0.00476 -0.00475 1.98120 A65 1.91217 0.00099 -0.00000 0.00277 0.00278 1.91495 A66 1.89946 -0.00027 0.00000 -0.00086 -0.00086 1.89861 A67 1.87860 0.00034 -0.00001 0.00258 0.00258 1.88118 A68 1.88421 0.00102 -0.00001 0.00217 0.00216 1.88637 A69 1.90186 -0.00062 0.00000 -0.00187 -0.00187 1.89999 A70 2.19516 -0.00117 0.00000 -0.00084 -0.00096 2.19420 A71 1.93731 0.00112 0.00001 0.00161 0.00150 1.93880 A72 2.15065 0.00007 -0.00002 -0.00043 -0.00057 2.15008 A73 1.85312 0.00074 -0.00002 -0.00074 -0.00077 1.85235 A74 2.17331 0.00048 -0.00005 -0.00576 -0.00585 2.16746 A75 1.97427 0.00135 0.00027 0.00933 0.00956 1.98384 A76 2.13499 -0.00180 -0.00023 -0.00303 -0.00329 2.13169 A77 1.94395 0.00251 0.00034 0.01232 0.01267 1.95663 A78 1.92501 -0.00827 -0.00047 -0.01248 -0.01297 1.91204 A79 1.87381 0.00220 0.00008 0.00300 0.00307 1.87687 A80 1.92040 0.00601 -0.00002 0.00361 0.00363 1.92402 A81 1.87705 -0.00408 -0.00001 -0.00589 -0.00591 1.87114 A82 1.92252 0.00166 0.00010 -0.00044 -0.00035 1.92217 A83 2.13864 -0.00220 0.00022 0.00415 0.00437 2.14302 A84 2.06211 0.00045 -0.00010 -0.00173 -0.00183 2.06028 A85 2.08028 0.00173 -0.00013 -0.00234 -0.00247 2.07781 A86 1.88907 0.01224 0.00036 0.00835 0.00870 1.89776 A87 1.90970 -0.00202 -0.00013 -0.00403 -0.00414 1.90555 A88 1.93930 -0.00291 -0.00007 0.00129 0.00119 1.94049 A89 1.92833 -0.00619 -0.00014 -0.00610 -0.00623 1.92210 A90 1.91431 -0.00198 -0.00005 0.00311 0.00302 1.91733 A91 1.88345 0.00062 0.00002 -0.00280 -0.00278 1.88067 A92 1.84768 -0.03284 -0.00087 -0.01419 -0.01507 1.83261 A93 1.95110 -0.00034 0.00001 -0.00266 -0.00266 1.94844 A94 1.99196 -0.00067 -0.00000 -0.00116 -0.00117 1.99079 A95 1.81954 0.00077 -0.00001 0.00398 0.00397 1.82351 A96 1.93899 0.00051 0.00001 -0.00055 -0.00055 1.93844 A97 1.85839 -0.00003 -0.00000 0.00024 0.00024 1.85863 A98 1.89413 -0.00018 0.00000 0.00068 0.00068 1.89481 A99 2.14803 0.00181 0.00001 0.00263 0.00240 2.15042 A100 1.99298 -0.00044 0.00000 0.00051 0.00026 1.99324 A101 2.14152 -0.00125 -0.00002 -0.00173 -0.00200 2.13952 A102 1.84971 0.00058 -0.00002 -0.00096 -0.00097 1.84874 A103 1.89341 0.00024 0.00000 0.00039 0.00039 1.89380 A104 1.90351 -0.00037 -0.00000 -0.00011 -0.00011 1.90340 A105 1.84188 -0.00014 0.00000 -0.00013 -0.00013 1.84175 A106 1.95814 -0.00072 -0.00001 -0.00204 -0.00206 1.95608 A107 1.90917 0.00020 0.00001 0.00117 0.00118 1.91035 A108 1.91602 0.00033 0.00000 0.00003 0.00003 1.91605 A109 1.92119 0.00031 0.00000 0.00132 0.00132 1.92250 A110 1.89303 0.00012 0.00001 0.00051 0.00052 1.89355 A111 1.86386 -0.00021 -0.00000 -0.00094 -0.00094 1.86292 A112 1.92673 0.00126 0.00001 0.00445 0.00446 1.93120 A113 1.93081 -0.00048 0.00000 -0.00071 -0.00071 1.93010 A114 1.89939 -0.00064 -0.00000 -0.00109 -0.00110 1.89829 A115 1.94932 -0.00039 -0.00001 -0.00171 -0.00172 1.94761 A116 1.87793 0.00020 -0.00001 -0.00085 -0.00086 1.87707 A117 1.87758 0.00002 0.00001 -0.00023 -0.00023 1.87735 A118 2.03954 -0.00040 -0.00006 -0.00329 -0.00349 2.03606 A119 2.11808 0.00078 0.00014 0.00563 0.00563 2.12370 A120 2.12557 -0.00038 -0.00007 -0.00230 -0.00250 2.12307 D1 -0.89981 -0.00260 -0.00006 -0.00872 -0.00878 -0.90858 D2 -3.12092 0.00378 0.00004 -0.00721 -0.00716 -3.12808 D3 1.07513 -0.00057 -0.00000 -0.00705 -0.00705 1.06808 D4 -2.93314 -0.00274 -0.00006 -0.00746 -0.00752 -2.94065 D5 1.12894 0.00364 0.00004 -0.00595 -0.00591 1.12303 D6 -0.95820 -0.00071 -0.00000 -0.00579 -0.00579 -0.96399 D7 0.90771 0.00336 -0.00010 0.06721 0.06712 0.97483 D8 -2.07682 -0.00447 0.00008 0.01751 0.01758 -2.05924 D9 3.02850 0.00424 -0.00007 0.06479 0.06472 3.09323 D10 0.04397 -0.00360 0.00010 0.01509 0.01518 0.05916 D11 -1.15734 0.00296 -0.00009 0.06941 0.06934 -1.08800 D12 2.14132 -0.00487 0.00009 0.01972 0.01980 2.16112 D13 -2.51990 -0.00359 -0.00002 -0.01018 -0.01019 -2.53010 D14 -0.46216 -0.00090 -0.00003 -0.01319 -0.01321 -0.47537 D15 1.53723 0.00064 -0.00001 -0.01500 -0.01501 1.52222 D16 1.68738 -0.00473 -0.00008 -0.00629 -0.00637 1.68100 D17 -2.53807 -0.00204 -0.00009 -0.00930 -0.00939 -2.54746 D18 -0.53867 -0.00051 -0.00007 -0.01111 -0.01119 -0.54986 D19 -0.38439 -0.00195 -0.00004 -0.01234 -0.01238 -0.39677 D20 1.67335 0.00074 -0.00005 -0.01535 -0.01540 1.65796 D21 -2.61044 0.00227 -0.00003 -0.01716 -0.01720 -2.62764 D22 3.06627 0.00343 -0.00008 0.01890 0.01883 3.08510 D23 0.08050 -0.00407 0.00009 -0.03039 -0.03031 0.05019 D24 -3.10078 0.00026 -0.00000 -0.05274 -0.05274 3.12966 D25 1.12895 -0.00011 -0.00001 -0.04800 -0.04801 1.08094 D26 -0.95949 0.00057 -0.00001 -0.04914 -0.04914 -1.00863 D27 1.12027 -0.00052 0.00002 -0.04875 -0.04873 1.07154 D28 -0.93319 -0.00089 0.00002 -0.04401 -0.04399 -0.97719 D29 -3.02163 -0.00021 0.00002 -0.04515 -0.04513 -3.06675 D30 -0.90168 -0.00079 0.00001 -0.04556 -0.04555 -0.94723 D31 -2.95514 -0.00116 0.00000 -0.04082 -0.04082 -2.99595 D32 1.23961 -0.00048 0.00000 -0.04196 -0.04195 1.19766 D33 -1.61726 0.00051 -0.00002 0.00071 0.00068 -1.61658 D34 1.47957 0.00029 -0.00001 -0.00422 -0.00423 1.47534 D35 0.47193 0.00009 -0.00001 -0.00394 -0.00396 0.46797 D36 -2.71443 -0.00013 0.00000 -0.00887 -0.00886 -2.72330 D37 2.52054 0.00022 -0.00001 -0.00424 -0.00425 2.51630 D38 -0.66581 0.00000 0.00000 -0.00917 -0.00916 -0.67497 D39 3.01644 0.00050 -0.00002 0.01673 0.01676 3.03320 D40 0.32088 0.00064 -0.00002 -0.01518 -0.01524 0.30565 D41 -0.16899 0.00004 -0.00001 0.01167 0.01169 -0.15730 D42 -2.86455 0.00017 -0.00001 -0.02024 -0.02030 -2.88485 D43 -2.77251 -0.00666 -0.00011 0.05725 0.05716 -2.71535 D44 1.30501 0.00833 0.00015 0.05649 0.05664 1.36165 D45 -0.73081 -0.00054 0.00003 0.05120 0.05124 -0.67956 D46 -0.05940 -0.00555 -0.00011 0.08941 0.08930 0.02989 D47 -2.26507 0.00944 0.00015 0.08865 0.08878 -2.17630 D48 1.98230 0.00057 0.00003 0.08336 0.08338 2.06568 D49 0.11744 -0.00167 0.00003 0.10330 0.10334 0.22077 D50 -3.01569 -0.00126 0.00016 0.11791 0.11806 -2.89763 D51 2.23064 0.00084 0.00002 0.11023 0.11024 2.34088 D52 -0.90249 0.00125 0.00015 0.12484 0.12497 -0.77752 D53 -1.90388 -0.00425 0.00001 0.10501 0.10504 -1.79884 D54 1.24618 -0.00384 0.00014 0.11961 0.11976 1.36594 D55 -2.76667 -0.00615 -0.00015 -0.04789 -0.04806 -2.81473 D56 -0.74283 0.00049 0.00005 -0.03654 -0.03649 -0.77933 D57 1.36171 0.00145 0.00007 -0.04152 -0.04146 1.32024 D58 1.42952 -0.00968 -0.00014 -0.05503 -0.05517 1.37435 D59 -2.82982 -0.00304 0.00006 -0.04367 -0.04361 -2.87343 D60 -0.72528 -0.00208 0.00007 -0.04865 -0.04858 -0.77386 D61 -0.73290 -0.00314 -0.00014 -0.04489 -0.04502 -0.77792 D62 1.29094 0.00350 0.00006 -0.03353 -0.03346 1.25749 D63 -2.88770 0.00446 0.00008 -0.03851 -0.03843 -2.92613 D64 -3.10322 -0.00426 -0.00019 -0.03520 -0.03536 -3.13859 D65 -0.07390 -0.00252 -0.00021 -0.00847 -0.00872 -0.08262 D66 0.04704 -0.00383 -0.00005 -0.02022 -0.02023 0.02681 D67 3.07636 -0.00209 -0.00008 0.00651 0.00641 3.08277 D68 -2.72254 0.01223 0.00077 -0.06923 -0.06845 -2.79099 D69 1.52788 0.00456 0.00046 -0.07809 -0.07764 1.45023 D70 -0.55038 0.00301 0.00047 -0.07598 -0.07551 -0.62589 D71 1.43369 -0.01053 -0.00066 -0.00649 -0.00715 1.42654 D72 -2.09115 -0.00358 -0.00013 -0.00318 -0.00329 -2.09444 D73 2.06109 -0.00084 -0.00008 0.00266 0.00260 2.06370 D74 -0.00086 -0.00077 -0.00006 0.00078 0.00075 -0.00011 D75 1.16096 -0.00487 -0.00010 -0.02903 -0.02916 1.13180 D76 -0.96998 -0.00213 -0.00005 -0.02319 -0.02326 -0.99325 D77 -3.03194 -0.00206 -0.00002 -0.02507 -0.02512 -3.05705 D78 -2.66961 -0.00004 0.00002 0.04853 0.04853 -2.62107 D79 0.46605 -0.00106 -0.00001 0.04383 0.04380 0.50985 D80 -0.49441 -0.00103 0.00002 0.04392 0.04395 -0.45046 D81 2.64125 -0.00205 -0.00001 0.03923 0.03922 2.68047 D82 1.52983 -0.00037 -0.00001 0.05008 0.05009 1.57992 D83 -1.61770 -0.00139 -0.00004 0.04539 0.04536 -1.57234 D84 -3.12105 0.00353 -0.00008 0.02365 0.02357 -3.09748 D85 0.01457 0.00251 -0.00011 0.01895 0.01885 0.03341 D86 1.96062 -0.00063 0.00002 0.00200 0.00202 1.96264 D87 -2.21895 -0.00045 0.00001 0.00411 0.00412 -2.21482 D88 -0.14107 -0.00079 0.00002 0.00296 0.00297 -0.13810 D89 -1.05473 0.00045 -0.00001 0.00152 0.00151 -1.05322 D90 1.04889 0.00062 -0.00002 0.00363 0.00361 1.05250 D91 3.12677 0.00029 -0.00001 0.00248 0.00246 3.12923 D92 0.11864 -0.00196 0.00008 -0.02112 -0.02103 0.09760 D93 -3.05998 -0.00117 -0.00002 -0.00482 -0.00484 -3.06482 D94 3.13543 -0.00283 0.00010 -0.02034 -0.02023 3.11521 D95 -0.04318 -0.00205 0.00000 -0.00403 -0.00404 -0.04722 D96 -2.34818 -0.00105 0.00006 0.01502 0.01507 -2.33311 D97 0.78046 0.00123 -0.00001 0.04325 0.04324 0.82370 D98 1.81263 -0.00161 0.00006 0.01273 0.01279 1.82542 D99 -1.34191 0.00066 -0.00001 0.04096 0.04096 -1.30096 D100 -0.23794 -0.00160 0.00006 0.01241 0.01247 -0.22547 D101 2.89070 0.00067 -0.00000 0.04064 0.04064 2.93134 D102 -3.12429 -0.00125 0.00003 -0.01398 -0.01395 -3.13824 D103 0.00474 0.00094 -0.00003 0.01341 0.01338 0.01811 D104 1.22327 -0.00422 0.00016 -0.03517 -0.03498 1.18829 D105 -2.92228 -0.00061 0.00003 -0.03082 -0.03082 -2.95310 D106 -0.82734 -0.00201 -0.00008 -0.03671 -0.03681 -0.86416 D107 -1.95442 -0.00340 0.00007 -0.01934 -0.01923 -1.97365 D108 0.18321 0.00020 -0.00007 -0.01500 -0.01507 0.16814 D109 2.27815 -0.00119 -0.00017 -0.02089 -0.02107 2.25708 D110 -1.47194 -0.00249 -0.00033 -0.01308 -0.01339 -1.48533 D111 1.74080 -0.00234 -0.00029 -0.01425 -0.01451 1.72629 D112 2.67096 0.00212 0.00006 -0.00813 -0.00809 2.66287 D113 -0.39949 0.00227 0.00010 -0.00930 -0.00921 -0.40870 D114 0.57671 -0.00089 -0.00004 -0.00613 -0.00617 0.57054 D115 -2.49374 -0.00074 0.00000 -0.00729 -0.00730 -2.50103 D116 3.11481 -0.00369 -0.00018 -0.05212 -0.05229 3.06251 D117 1.01251 -0.00236 -0.00015 -0.04738 -0.04751 0.96500 D118 -1.06548 -0.00005 -0.00005 -0.04215 -0.04217 -1.10765 D119 -1.01697 -0.00203 -0.00008 -0.04257 -0.04266 -1.05963 D120 -3.11926 -0.00071 -0.00006 -0.03782 -0.03788 3.12604 D121 1.08593 0.00161 0.00005 -0.03259 -0.03254 1.05339 D122 1.04949 -0.00233 -0.00005 -0.04785 -0.04792 1.00158 D123 -1.05280 -0.00101 -0.00002 -0.04311 -0.04314 -1.09594 D124 -3.13079 0.00131 0.00008 -0.03788 -0.03780 3.11460 D125 -3.04082 -0.00006 -0.00001 0.01896 0.01899 -3.02183 D126 0.10213 -0.00066 -0.00002 -0.01066 -0.01072 0.09141 D127 0.02891 -0.00027 -0.00005 0.02016 0.02015 0.04907 D128 -3.11132 -0.00087 -0.00006 -0.00945 -0.00956 -3.12088 D129 -3.08917 0.00101 0.00001 -0.02018 -0.02015 -3.10932 D130 -0.99853 0.00244 -0.00000 -0.02355 -0.02356 -1.02209 D131 1.07561 -0.00182 -0.00010 -0.02881 -0.02892 1.04669 D132 0.53494 0.00109 -0.00000 0.05626 0.05627 0.59122 D133 -2.56869 -0.00200 0.00007 0.01539 0.01544 -2.55325 D134 2.75403 0.00092 0.00001 0.05222 0.05224 2.80627 D135 -0.34960 -0.00217 0.00008 0.01134 0.01141 -0.33819 D136 -1.46568 0.00084 0.00000 0.05500 0.05502 -1.41066 D137 1.71387 -0.00224 0.00008 0.01412 0.01419 1.72806 D138 -0.86964 -0.00039 0.00000 -0.00624 -0.00623 -0.87588 D139 1.12826 -0.00062 0.00000 -0.00624 -0.00624 1.12203 D140 -3.11702 0.00038 -0.00000 -0.00204 -0.00205 -3.11907 D141 -1.11912 0.00015 -0.00000 -0.00205 -0.00205 -1.12116 D142 1.10693 0.00034 -0.00001 -0.00270 -0.00271 1.10422 D143 3.10483 0.00012 -0.00000 -0.00271 -0.00271 3.10212 D144 3.05255 0.00033 -0.00001 -0.00616 -0.00617 3.04638 D145 0.91538 0.00029 -0.00001 -0.00728 -0.00729 0.90809 D146 -1.12444 0.00023 -0.00001 -0.00684 -0.00685 -1.13129 D147 -1.00531 -0.00026 0.00000 -0.01126 -0.01126 -1.01657 D148 3.14070 -0.00031 0.00000 -0.01238 -0.01238 3.12833 D149 1.10089 -0.00036 0.00000 -0.01194 -0.01194 1.08895 D150 1.03215 -0.00012 0.00000 -0.01087 -0.01087 1.02128 D151 -1.10502 -0.00016 0.00000 -0.01199 -0.01199 -1.11701 D152 3.13834 -0.00022 0.00000 -0.01156 -0.01155 3.12679 D153 -3.13396 0.00153 -0.00004 0.01782 0.01774 -3.11622 D154 0.04543 -0.00162 0.00004 -0.02299 -0.02291 0.02252 D155 3.01346 0.00012 0.00000 -0.00713 -0.00713 3.00633 D156 -1.10308 0.00018 0.00000 -0.00667 -0.00667 -1.10975 D157 0.95617 -0.00047 0.00001 -0.00803 -0.00803 0.94814 D158 -1.13938 0.00010 0.00000 -0.00610 -0.00610 -1.14548 D159 1.02727 0.00016 0.00000 -0.00564 -0.00564 1.02163 D160 3.08651 -0.00049 0.00001 -0.00700 -0.00699 3.07952 D161 0.89403 0.00009 0.00000 -0.00621 -0.00621 0.88783 D162 3.06068 0.00014 0.00000 -0.00575 -0.00575 3.05493 D163 -1.16326 -0.00051 0.00001 -0.00711 -0.00710 -1.17036 D164 2.12227 -0.00006 -0.00003 -0.04121 -0.04122 2.08105 D165 -1.02069 0.00054 -0.00003 -0.01146 -0.01151 -1.03220 D166 -0.03369 -0.00007 -0.00004 -0.04231 -0.04231 -0.07600 D167 3.10654 0.00053 -0.00003 -0.01255 -0.01261 3.09393 D168 -2.09048 -0.00000 -0.00003 -0.04053 -0.04053 -2.13102 D169 1.04975 0.00060 -0.00003 -0.01077 -0.01083 1.03892 Item Value Threshold Converged? Maximum Force 0.032840 0.002500 NO RMS Force 0.003897 0.001667 NO Maximum Displacement 0.606272 0.010000 NO RMS Displacement 0.151978 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.330278 -3.379033 2.919382 2 6 0 7.621803 -2.334039 1.925786 3 6 0 8.134414 -1.155133 2.762027 4 8 0 9.072690 -1.258963 3.518831 5 8 0 7.391712 -0.019086 2.701100 6 6 0 6.380182 -2.113986 1.041357 7 6 0 6.652385 -1.773973 -0.441650 8 6 0 5.343809 -1.599651 -1.200375 9 8 0 4.788483 -2.513244 -1.804778 10 7 0 4.790944 -0.351770 -1.110532 11 6 0 3.620213 -0.003802 -1.887919 12 6 0 3.649672 1.532877 -2.040135 13 8 0 4.659814 2.167094 -1.748642 14 6 0 2.366581 -0.614384 -1.207868 15 16 0 0.906223 -0.725046 -2.357719 16 7 0 2.510182 2.125035 -2.477420 17 6 0 2.425081 3.554506 -2.659945 18 6 0 1.357286 4.223286 -1.809873 19 8 0 0.767624 5.226825 -2.137623 20 8 0 1.135014 3.557563 -0.651346 21 7 0 -3.347620 2.318653 2.027817 22 6 0 -3.775906 3.577228 2.604632 23 6 0 -5.253513 3.872715 2.388688 24 8 0 -5.714641 4.923880 2.017182 25 8 0 -6.019112 2.787779 2.689763 26 6 0 -2.494016 2.273289 0.974988 27 8 0 -1.942902 3.256503 0.491893 28 6 0 -2.242937 0.835081 0.435845 29 7 0 -3.437801 0.266010 -0.195484 30 6 0 -1.083124 0.856304 -0.553452 31 16 0 -0.714769 -0.882042 -1.075578 32 6 0 -6.738767 -3.245347 -0.661030 33 6 0 -6.740144 -4.776707 -0.521852 34 8 0 -7.734971 -5.454055 -0.656326 35 8 0 -5.526039 -5.310335 -0.237502 36 7 0 -7.992929 -2.659048 -0.185649 37 6 0 -5.529069 -2.559457 -0.013274 38 6 0 -5.503032 -1.044186 -0.294460 39 6 0 -4.411405 -0.370521 0.509957 40 8 0 -4.389486 -0.422992 1.746197 41 1 0 8.151747 -3.509092 3.508000 42 1 0 7.165532 -4.261696 2.438066 43 1 0 8.465827 -2.609271 1.264016 44 1 0 7.815955 0.605308 3.319326 45 1 0 5.829421 -3.063331 1.038764 46 1 0 5.724395 -1.377467 1.518036 47 1 0 7.183784 -2.601378 -0.922509 48 1 0 7.265747 -0.876513 -0.529773 49 1 0 5.357684 0.429830 -0.807341 50 1 0 3.729129 -0.465970 -2.882203 51 1 0 2.619497 -1.637550 -0.933104 52 1 0 2.084529 -0.043725 -0.318607 53 1 0 1.718317 1.551720 -2.754567 54 1 0 2.222032 3.821898 -3.701444 55 1 0 3.399152 3.974609 -2.386236 56 1 0 0.413758 4.027517 -0.190813 57 1 0 -3.775223 1.444544 2.343212 58 1 0 -3.589680 3.571207 3.687223 59 1 0 -3.199861 4.384574 2.152479 60 1 0 -6.942084 3.053408 2.524522 61 1 0 -1.995544 0.199507 1.293433 62 1 0 -3.504657 0.300145 -1.203113 63 1 0 -0.209650 1.296479 -0.071955 64 1 0 -1.322635 1.464613 -1.430156 65 1 0 -6.702537 -3.067645 -1.747058 66 1 0 -5.660194 -6.275927 -0.199967 67 1 0 -8.768383 -3.155938 -0.622389 68 1 0 -8.084787 -2.835275 0.815583 69 1 0 -4.608063 -3.026075 -0.375979 70 1 0 -5.553673 -2.711332 1.072296 71 1 0 -5.389226 -0.853101 -1.368731 72 1 0 -6.457499 -0.611964 0.018281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768553 0.0294041 0.0253957 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4968.3806104644 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.06825326 A.U. after 16 cycles Convg = 0.3019D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.031777539 RMS 0.003423265 Step number 15 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.43D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.50802 0.00041 0.00226 0.00230 0.00231 Eigenvalues --- 0.00242 0.00259 0.00551 0.00732 0.00734 Eigenvalues --- 0.00871 0.01062 0.01308 0.01366 0.01380 Eigenvalues --- 0.01422 0.01441 0.01465 0.01531 0.01619 Eigenvalues --- 0.01757 0.01840 0.01946 0.02011 0.02040 Eigenvalues --- 0.02043 0.02057 0.02146 0.02180 0.02216 Eigenvalues --- 0.02261 0.02426 0.02447 0.02501 0.02700 Eigenvalues --- 0.02790 0.02939 0.03241 0.03335 0.03479 Eigenvalues --- 0.03713 0.03970 0.03976 0.03978 0.04051 Eigenvalues --- 0.04271 0.04347 0.04426 0.04444 0.04494 Eigenvalues --- 0.04602 0.04612 0.04701 0.04737 0.04755 Eigenvalues --- 0.04921 0.05053 0.05151 0.05207 0.05342 Eigenvalues --- 0.05444 0.05569 0.05584 0.05622 0.05707 Eigenvalues --- 0.05798 0.06636 0.06973 0.07079 0.07096 Eigenvalues --- 0.07227 0.07413 0.07914 0.08171 0.08456 Eigenvalues --- 0.08979 0.09348 0.09472 0.10423 0.10523 Eigenvalues --- 0.10937 0.11357 0.12102 0.12731 0.12737 Eigenvalues --- 0.13036 0.13491 0.13556 0.13778 0.14429 Eigenvalues --- 0.14997 0.15852 0.15941 0.15985 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16021 Eigenvalues --- 0.16197 0.17046 0.18252 0.18436 0.18591 Eigenvalues --- 0.18647 0.19028 0.19230 0.19622 0.20248 Eigenvalues --- 0.21269 0.21769 0.21927 0.21936 0.22013 Eigenvalues --- 0.22087 0.22149 0.22295 0.22696 0.23239 Eigenvalues --- 0.23580 0.24459 0.24664 0.24813 0.24929 Eigenvalues --- 0.24968 0.24992 0.24995 0.24999 0.25000 Eigenvalues --- 0.25002 0.25036 0.25080 0.25145 0.25210 Eigenvalues --- 0.25234 0.25254 0.26451 0.26655 0.26928 Eigenvalues --- 0.27102 0.27115 0.27149 0.27773 0.28019 Eigenvalues --- 0.34055 0.34122 0.34176 0.34214 0.34222 Eigenvalues --- 0.34256 0.34294 0.34301 0.34302 0.34313 Eigenvalues --- 0.34339 0.34361 0.34368 0.34373 0.34437 Eigenvalues --- 0.34460 0.34464 0.34477 0.34615 0.34683 Eigenvalues --- 0.34756 0.35237 0.35442 0.35881 0.37191 Eigenvalues --- 0.37653 0.38194 0.38269 0.38476 0.38577 Eigenvalues --- 0.41833 0.43916 0.43933 0.43949 0.43994 Eigenvalues --- 0.44005 0.45556 0.46482 0.47123 0.60422 Eigenvalues --- 0.60867 0.61209 0.62537 0.64506 0.66113 Eigenvalues --- 0.66773 0.66850 0.70910 0.76621 0.76776 Eigenvalues --- 0.76906 0.81221 0.90007 0.91835 0.92139 Eigenvalues --- 0.92319 0.93216 0.93553 0.93883 0.94012 Eigenvalues --- 0.94172 0.94215 0.99825 1.04167 5.67373 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.508022 Eigenvector: 1 R1 -0.00289 R2 -0.00019 R3 0.00694 R4 0.08853 R5 0.05001 R6 -0.00952 R7 -0.02665 R8 0.06611 R9 -0.00247 R10 0.08224 R11 0.00951 R12 0.03378 R13 -0.01486 R14 0.00905 R15 -0.11582 R16 0.00221 R17 -0.01090 R18 -0.03336 R19 -0.02052 R20 0.01153 R21 -0.04585 R22 -0.00260 R23 -0.02654 R24 0.02918 R25 -0.01565 R26 0.00265 R27 0.02268 R28 -0.11141 R29 -0.02692 R30 0.01712 R31 0.00223 R32 -0.00679 R33 0.00614 R34 0.00996 R35 0.05555 R36 -0.01314 R37 -0.02759 R38 -0.01693 R39 0.03704 R40 -0.02259 R41 -0.00169 R42 0.00714 R43 -0.00761 R44 0.05843 R45 -0.01175 R46 -0.01262 R47 -0.03476 R48 0.01839 R49 -0.08432 R50 -0.00452 R51 -0.05117 R52 -0.00473 R53 -0.02376 R54 -0.01516 R55 0.00338 R56 -0.00497 R57 0.00439 R58 -0.00355 R59 -0.01147 R60 -0.01180 R61 0.04383 R62 -0.01164 R63 0.00079 R64 -0.00186 R65 0.03243 R66 0.00178 R67 -0.00198 R68 -0.03837 R69 -0.00070 R70 -0.01114 R71 0.04419 A1 -0.01037 A2 0.01490 A3 -0.00678 A4 -0.15409 A5 -0.07052 A6 0.03523 A7 0.28827 A8 0.00333 A9 -0.09593 A10 -0.09609 A11 0.19798 A12 -0.11757 A13 -0.00249 A14 0.31511 A15 -0.07796 A16 -0.16093 A17 -0.18190 A18 0.02867 A19 0.05259 A20 -0.05852 A21 0.01294 A22 0.04393 A23 -0.00252 A24 0.00801 A25 -0.00459 A26 0.06329 A27 -0.03419 A28 -0.02886 A29 -0.02369 A30 -0.03932 A31 0.06528 A32 0.00293 A33 0.01180 A34 0.01117 A35 0.02813 A36 0.00456 A37 -0.05738 A38 -0.02287 A39 0.10032 A40 -0.07855 A41 -0.17755 A42 0.05905 A43 0.01052 A44 -0.01023 A45 0.11626 A46 0.00068 A47 0.01585 A48 -0.08250 A49 0.11414 A50 -0.03033 A51 0.07818 A52 -0.04208 A53 -0.00209 A54 0.01618 A55 -0.06628 A56 0.01174 A57 0.01625 A58 -0.00034 A59 -0.01578 A60 0.02688 A61 -0.01710 A62 -0.00368 A63 0.02258 A64 0.02127 A65 -0.01587 A66 0.00478 A67 -0.00361 A68 -0.01469 A69 0.00792 A70 0.01715 A71 -0.01251 A72 -0.00413 A73 -0.01088 A74 0.04396 A75 -0.03735 A76 -0.00719 A77 -0.00991 A78 0.00857 A79 -0.02544 A80 -0.01978 A81 0.02994 A82 0.01749 A83 -0.01359 A84 0.01322 A85 0.00087 A86 0.02889 A87 -0.01579 A88 -0.00197 A89 0.00037 A90 -0.02732 A91 0.01545 A92 -0.07603 A93 0.00544 A94 0.00819 A95 -0.01268 A96 -0.00574 A97 0.00044 A98 0.00347 A99 -0.01838 A100 -0.00273 A101 0.02127 A102 -0.00860 A103 -0.00306 A104 0.00898 A105 0.00164 A106 0.01419 A107 -0.00521 A108 -0.00464 A109 -0.00333 A110 -0.00544 A111 0.00392 A112 -0.01998 A113 0.00912 A114 0.01236 A115 0.00421 A116 -0.00652 A117 0.00133 A118 0.02256 A119 -0.03442 A120 0.01238 D1 0.08207 D2 -0.12827 D3 0.01663 D4 0.08772 D5 -0.12262 D6 0.02228 D7 -0.03640 D8 0.13258 D9 -0.06885 D10 0.10012 D11 -0.00909 D12 0.15988 D13 0.17349 D14 0.07493 D15 0.01836 D16 0.23544 D17 0.13688 D18 0.08031 D19 0.11492 D20 0.01637 D21 -0.04021 D22 -0.08835 D23 0.07807 D24 -0.04382 D25 -0.01335 D26 -0.04396 D27 -0.00149 D28 0.02897 D29 -0.00163 D30 0.02775 D31 0.05821 D32 0.02761 D33 0.01297 D34 0.01726 D35 -0.00536 D36 -0.00107 D37 -0.00804 D38 -0.00375 D39 0.01986 D40 -0.00151 D41 0.02699 D42 0.00562 D43 0.01905 D44 -0.02435 D45 0.03116 D46 0.01701 D47 -0.02639 D48 0.02912 D49 0.05496 D50 0.10793 D51 0.09065 D52 0.14363 D53 0.03820 D54 0.09118 D55 0.06755 D56 -0.00623 D57 0.03760 D58 0.03521 D59 -0.03857 D60 0.00526 D61 0.05576 D62 -0.01802 D63 0.02581 D64 0.01691 D65 0.03364 D66 0.07040 D67 0.08712 D68 0.02512 D69 0.05633 D70 -0.00033 D71 0.00421 D72 0.08948 D73 0.04199 D74 0.05287 D75 0.06601 D76 0.01852 D77 0.02940 D78 0.00876 D79 0.02196 D80 0.01969 D81 0.03290 D82 0.00820 D83 0.02141 D84 -0.05463 D85 -0.04116 D86 0.00857 D87 0.00689 D88 0.01004 D89 -0.01002 D90 -0.01169 D91 -0.00854 D92 0.04049 D93 0.00860 D94 0.05704 D95 0.02515 D96 0.01042 D97 -0.02634 D98 0.01935 D99 -0.01741 D100 0.01976 D101 -0.01700 D102 0.02002 D103 -0.01587 D104 0.04894 D105 0.02300 D106 0.03390 D107 0.01848 D108 -0.00746 D109 0.00345 D110 0.04769 D111 0.03901 D112 0.05769 D113 0.04901 D114 0.02975 D115 0.02107 D116 0.01890 D117 0.01052 D118 0.00265 D119 -0.00110 D120 -0.00948 D121 -0.01734 D122 0.03433 D123 0.02595 D124 0.01809 D125 0.01489 D126 0.03554 D127 0.02411 D128 0.04477 D129 -0.01787 D130 -0.01920 D131 -0.01677 D132 -0.03195 D133 0.02853 D134 -0.02837 D135 0.03210 D136 -0.02797 D137 0.03250 D138 0.00513 D139 0.01015 D140 -0.00561 D141 -0.00059 D142 -0.00694 D143 -0.00192 D144 -0.00292 D145 -0.00461 D146 -0.00363 D147 0.00638 D148 0.00469 D149 0.00567 D150 0.00572 D151 0.00403 D152 0.00501 D153 -0.02877 D154 0.03121 D155 -0.00297 D156 -0.00526 D157 0.00915 D158 -0.00224 D159 -0.00453 D160 0.00988 D161 -0.00252 D162 -0.00482 D163 0.00960 D164 0.01649 D165 -0.00334 D166 0.01618 D167 -0.00364 D168 0.01619 D169 -0.00364 Cosine: 0.342 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.31288 -0.15130 -0.06590 -0.09569 Cosine: 0.990 > 0.710 Length: 0.925 GDIIS step was calculated using 4 of the last 15 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.137 Iteration 1 RMS(Cart)= 0.12426358 RMS(Int)= 0.00214265 Iteration 2 RMS(Cart)= 0.00629960 RMS(Int)= 0.00003007 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00002983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78004 0.00162 0.00006 0.00100 0.00106 2.78109 R2 1.92548 -0.00000 -0.00001 -0.00011 -0.00012 1.92536 R3 1.92520 -0.00018 0.00001 -0.00033 -0.00032 1.92489 R4 2.89806 -0.00397 0.00012 -0.00313 -0.00302 2.89504 R5 2.91058 -0.00088 0.00023 0.00065 0.00089 2.91147 R6 2.09246 -0.00002 0.00002 0.00077 0.00079 2.09325 R7 2.28641 0.00355 0.00001 0.00129 0.00130 2.28771 R8 2.56747 -0.00542 -0.00010 -0.00112 -0.00122 2.56625 R9 1.84387 0.00048 0.00000 0.00024 0.00024 1.84411 R10 2.92084 -0.00336 0.00010 -0.00320 -0.00310 2.91774 R11 2.07406 -0.00030 0.00000 -0.00059 -0.00058 2.07347 R12 2.06987 -0.00115 0.00001 -0.00129 -0.00128 2.06858 R13 2.87737 0.00102 0.00002 0.00098 0.00100 2.87836 R14 2.06855 -0.00029 0.00001 -0.00020 -0.00018 2.06836 R15 2.06094 0.00479 -0.00008 0.00469 0.00461 2.06555 R16 2.32086 -0.00069 0.00001 0.00057 0.00057 2.32143 R17 2.58481 0.00182 0.00006 0.00054 0.00060 2.58541 R18 2.73588 0.00346 0.00009 0.00228 0.00238 2.73826 R19 1.91228 0.00230 0.00009 0.00218 0.00228 1.91456 R20 2.91865 -0.00038 0.00004 0.00077 0.00082 2.91946 R21 2.93174 -0.00503 0.00015 0.00059 0.00073 2.93247 R22 2.08218 -0.00052 -0.00002 0.00083 0.00081 2.08299 R23 2.32028 0.00213 0.00002 0.00256 0.00259 2.32286 R24 2.56356 0.00260 -0.00008 -0.00191 -0.00199 2.56157 R25 3.51867 -0.00241 0.00005 0.00062 0.00066 3.51934 R26 2.05827 0.00017 -0.00002 -0.00053 -0.00055 2.05772 R27 2.06663 -0.00061 -0.00000 -0.00145 -0.00145 2.06518 R28 3.91686 -0.00124 0.00028 -0.00063 -0.00035 3.91652 R29 2.72798 0.00226 0.00000 0.00110 0.00111 2.72909 R30 1.92024 -0.00151 -0.00004 -0.00025 -0.00029 1.91995 R31 2.87218 0.00527 -0.00001 0.00289 0.00289 2.87507 R32 2.06789 0.00025 0.00002 0.00058 0.00060 2.06848 R33 2.07028 -0.00043 -0.00003 -0.00042 -0.00045 2.06983 R34 2.28509 -0.00126 0.00002 -0.00126 -0.00124 2.28386 R35 2.55971 -0.00090 -0.00014 -0.00076 -0.00090 2.55881 R36 1.84494 0.00295 0.00006 0.00187 0.00193 1.84687 R37 2.73857 0.00136 0.00004 0.00063 0.00067 2.73925 R38 2.56275 0.00147 -0.00002 -0.00005 -0.00007 2.56268 R39 1.93306 -0.00218 0.00000 -0.00025 -0.00024 1.93281 R40 2.87665 0.00094 0.00003 0.00105 0.00108 2.87773 R41 2.07588 0.00003 0.00000 0.00026 0.00026 2.07614 R42 2.05978 -0.00053 0.00000 -0.00016 -0.00016 2.05962 R43 2.27992 0.00115 -0.00001 -0.00018 -0.00018 2.27974 R44 2.57300 -0.00397 -0.00010 -0.00024 -0.00034 2.57265 R45 1.84163 0.00132 -0.00001 0.00070 0.00069 1.84232 R46 2.31738 0.00505 0.00004 0.00190 0.00194 2.31932 R47 2.94103 -0.00177 0.00004 0.00174 0.00179 2.94282 R48 2.77096 -0.00366 0.00007 0.00143 0.00150 2.77246 R49 2.88103 0.00006 0.00015 0.00011 0.00027 2.88130 R50 2.07062 0.00032 0.00001 0.00013 0.00014 2.07076 R51 2.57081 0.00233 -0.00002 0.00140 0.00138 2.57218 R52 1.90942 0.00040 -0.00000 0.00035 0.00035 1.90977 R53 3.49990 -0.00007 0.00004 0.00027 0.00032 3.50021 R54 2.06019 0.00037 -0.00007 0.00017 0.00011 2.06030 R55 2.06665 -0.00018 -0.00002 0.00021 0.00020 2.06685 R56 2.90578 0.00006 -0.00001 0.00073 0.00072 2.90650 R57 2.76615 -0.00002 -0.00003 -0.00135 -0.00138 2.76477 R58 2.89899 0.00045 -0.00002 0.00028 0.00026 2.89925 R59 2.08071 0.00020 0.00002 0.00091 0.00093 2.08165 R60 2.28849 0.00141 -0.00000 -0.00007 -0.00008 2.28842 R61 2.56312 -0.00258 -0.00008 0.00003 -0.00005 2.56307 R62 1.84360 0.00123 -0.00001 0.00071 0.00070 1.84430 R63 1.92619 0.00001 0.00000 -0.00003 -0.00003 1.92617 R64 1.92897 0.00005 0.00001 0.00012 0.00013 1.92910 R65 2.91275 -0.00143 -0.00007 -0.00165 -0.00173 2.91102 R66 2.06797 -0.00013 -0.00000 -0.00031 -0.00031 2.06766 R67 2.07193 0.00007 0.00001 0.00003 0.00004 2.07197 R68 2.86128 0.00235 0.00002 0.00103 0.00105 2.86233 R69 2.07313 0.00021 -0.00001 -0.00012 -0.00013 2.07300 R70 2.06632 0.00069 0.00003 0.00090 0.00093 2.06724 R71 2.33862 -0.00416 0.00006 -0.00075 -0.00069 2.33794 A1 1.89766 0.00005 0.00001 0.00054 0.00055 1.89821 A2 1.90539 -0.00038 -0.00008 -0.00035 -0.00043 1.90496 A3 1.86786 0.00023 0.00001 0.00093 0.00094 1.86880 A4 1.81729 0.00407 -0.00039 0.00291 0.00253 1.81982 A5 1.90664 0.00208 -0.00011 0.00258 0.00247 1.90911 A6 1.95858 -0.00112 -0.00010 0.00009 -0.00002 1.95856 A7 2.06320 -0.00821 0.00056 -0.00874 -0.00818 2.05501 A8 1.83608 0.00003 0.00018 -0.00115 -0.00097 1.83511 A9 1.88263 0.00294 -0.00014 0.00411 0.00395 1.88658 A10 2.13450 0.00207 -0.00006 0.00343 0.00311 2.13761 A11 2.02151 -0.00722 0.00034 -0.00687 -0.00680 2.01471 A12 2.12201 0.00561 -0.00009 0.00724 0.00689 2.12890 A13 1.84314 -0.00025 -0.00010 -0.00242 -0.00252 1.84061 A14 2.02686 -0.00930 0.00048 -0.00874 -0.00826 2.01860 A15 1.85699 0.00219 -0.00032 0.00275 0.00244 1.85943 A16 1.90585 0.00525 0.00013 0.00716 0.00726 1.91310 A17 1.85083 0.00522 -0.00038 0.00646 0.00609 1.85692 A18 1.95528 -0.00089 0.00009 -0.00413 -0.00403 1.95125 A19 1.85689 -0.00181 -0.00009 -0.00282 -0.00291 1.85398 A20 1.93044 0.00072 -0.00009 -0.00049 -0.00059 1.92985 A21 1.91846 -0.00071 -0.00013 -0.00287 -0.00301 1.91546 A22 1.93649 -0.00032 0.00023 0.00199 0.00222 1.93871 A23 1.85965 0.00041 -0.00013 -0.00041 -0.00054 1.85911 A24 1.92716 -0.00007 0.00008 0.00177 0.00185 1.92901 A25 1.88966 -0.00003 0.00003 -0.00013 -0.00010 1.88957 A26 2.15156 -0.00323 -0.00016 -0.00475 -0.00490 2.14665 A27 2.00324 0.00169 0.00001 0.00213 0.00215 2.00538 A28 2.12729 0.00153 0.00013 0.00252 0.00265 2.12994 A29 2.10697 0.00227 0.00015 0.00109 0.00112 2.10810 A30 2.09204 0.00101 0.00029 0.00222 0.00236 2.09440 A31 2.01321 -0.00324 -0.00030 -0.01290 -0.01328 1.99993 A32 1.85108 0.00773 -0.00011 0.00438 0.00429 1.85537 A33 1.90019 0.00463 0.00001 0.00472 0.00474 1.90493 A34 1.87947 -0.00299 0.00019 0.00727 0.00745 1.88692 A35 2.03778 -0.01724 0.00015 -0.01346 -0.01333 2.02444 A36 1.90341 0.00306 -0.00025 -0.00128 -0.00158 1.90182 A37 1.88636 0.00550 0.00002 0.00004 -0.00001 1.88635 A38 2.10159 0.00572 -0.00004 0.00395 0.00391 2.10550 A39 2.03762 -0.01327 -0.00000 -0.00864 -0.00864 2.02898 A40 2.14373 0.00755 0.00003 0.00481 0.00484 2.14857 A41 1.96758 -0.00297 0.00003 -0.00007 -0.00006 1.96753 A42 1.86779 0.00621 -0.00023 0.00254 0.00230 1.87010 A43 1.93850 -0.00469 0.00016 -0.00331 -0.00316 1.93534 A44 1.85675 0.00302 0.00021 0.00269 0.00289 1.85964 A45 1.90803 -0.00046 -0.00009 -0.00455 -0.00464 1.90339 A46 1.92297 -0.00062 -0.00008 0.00330 0.00322 1.92620 A47 1.80891 -0.01505 0.00020 -0.00526 -0.00506 1.80386 A48 2.12059 0.00969 0.00009 0.00746 0.00750 2.12809 A49 2.09003 -0.00694 -0.00012 -0.00688 -0.00704 2.08299 A50 2.06947 -0.00265 0.00014 0.00051 0.00061 2.07008 A51 1.98932 -0.00216 -0.00044 0.00283 0.00239 1.99172 A52 1.95330 0.00150 0.00002 -0.00044 -0.00042 1.95288 A53 1.87100 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-0.00013 0.00110 0.00097 -0.96302 D7 0.97483 0.00198 0.00226 0.01232 0.01458 0.98941 D8 -2.05924 -0.00316 0.00075 -0.02746 -0.02671 -2.08595 D9 3.09323 0.00275 0.00217 0.01251 0.01466 3.10789 D10 0.05916 -0.00239 0.00065 -0.02728 -0.02663 0.03253 D11 -1.08800 0.00142 0.00246 0.01143 0.01390 -1.07410 D12 2.16112 -0.00373 0.00095 -0.02836 -0.02739 2.13373 D13 -2.53010 -0.00348 0.00215 0.10744 0.10958 -2.42052 D14 -0.47537 -0.00083 0.00173 0.11237 0.11409 -0.36128 D15 1.52222 0.00072 0.00153 0.11395 0.11549 1.63771 D16 1.68100 -0.00487 0.00236 0.10755 0.10990 1.79090 D17 -2.54746 -0.00223 0.00195 0.11247 0.11441 -2.43304 D18 -0.54986 -0.00068 0.00174 0.11406 0.11581 -0.43405 D19 -0.39677 -0.00177 0.00187 0.11163 0.11351 -0.28326 D20 1.65796 0.00087 0.00146 0.11656 0.11802 1.77597 D21 -2.62764 0.00242 0.00125 0.11814 0.11941 -2.50822 D22 3.08510 0.00220 0.00056 0.01849 0.01909 3.10419 D23 0.05019 -0.00267 -0.00094 -0.02074 -0.02172 0.02847 D24 3.12966 0.00068 -0.00250 -0.01813 -0.02064 3.10902 D25 1.08094 0.00017 -0.00220 -0.01558 -0.01780 1.06314 D26 -1.00863 0.00087 -0.00230 -0.01483 -0.01714 -1.02577 D27 1.07154 -0.00033 -0.00212 -0.02103 -0.02315 1.04839 D28 -0.97719 -0.00084 -0.00182 -0.01849 -0.02030 -0.99749 D29 -3.06675 -0.00014 -0.00191 -0.01773 -0.01965 -3.08640 D30 -0.94723 -0.00077 -0.00184 -0.01933 -0.02116 -0.96839 D31 -2.99595 -0.00128 -0.00154 -0.01679 -0.01831 -3.01427 D32 1.19766 -0.00058 -0.00164 -0.01603 -0.01766 1.18001 D33 -1.61658 0.00033 0.00034 0.01582 0.01616 -1.60042 D34 1.47534 0.00023 0.00008 0.01389 0.01397 1.48931 D35 0.46797 0.00012 0.00005 0.01185 0.01190 0.47987 D36 -2.72330 0.00002 -0.00021 0.00992 0.00971 -2.71358 D37 2.51630 0.00028 0.00005 0.01241 0.01246 2.52875 D38 -0.67497 0.00018 -0.00021 0.01047 0.01027 -0.66470 D39 3.03320 -0.00018 0.00055 -0.00208 -0.00158 3.03162 D40 0.30565 0.00046 0.00033 0.02756 0.02795 0.33360 D41 -0.15730 -0.00043 0.00029 -0.00421 -0.00398 -0.16128 D42 -2.88485 0.00021 0.00007 0.02543 0.02554 -2.85931 D43 -2.71535 -0.00658 0.00112 -0.03358 -0.03252 -2.74787 D44 1.36165 0.00671 0.00101 -0.02283 -0.02187 1.33978 D45 -0.67956 -0.00062 0.00087 -0.02936 -0.02854 -0.70810 D46 0.02989 -0.00630 0.00145 -0.05872 -0.05723 -0.02733 D47 -2.17630 0.00699 0.00134 -0.04797 -0.04657 -2.22287 D48 2.06568 -0.00034 0.00120 -0.05449 -0.05324 2.01244 D49 0.22077 -0.00212 0.00182 -0.07265 -0.07083 0.14995 D50 -2.89763 -0.00214 0.00228 -0.07865 -0.07637 -2.97400 D51 2.34088 -0.00135 0.00184 -0.07187 -0.07005 2.27083 D52 -0.77752 -0.00137 0.00230 -0.07788 -0.07559 -0.85311 D53 -1.79884 -0.00416 0.00177 -0.08278 -0.08099 -1.87983 D54 1.36594 -0.00418 0.00223 -0.08878 -0.08654 1.27941 D55 -2.81473 -0.00508 -0.00144 0.00526 0.00382 -2.81091 D56 -0.77933 0.00082 -0.00132 0.01007 0.00875 -0.77058 D57 1.32024 0.00122 -0.00146 0.01375 0.01228 1.33252 D58 1.37435 -0.00701 -0.00140 0.00505 0.00366 1.37801 D59 -2.87343 -0.00112 -0.00128 0.00986 0.00859 -2.86484 D60 -0.77386 -0.00071 -0.00143 0.01354 0.01212 -0.76174 D61 -0.77792 -0.00313 -0.00119 0.01644 0.01524 -0.76268 D62 1.25749 0.00276 -0.00107 0.02125 0.02017 1.27766 D63 -2.92613 0.00317 -0.00122 0.02493 0.02370 -2.90243 D64 -3.13859 -0.00419 -0.00129 0.00115 -0.00012 -3.13871 D65 -0.08262 -0.00293 -0.00003 0.01623 0.01618 -0.06644 D66 0.02681 -0.00418 -0.00082 -0.00499 -0.00579 0.02101 D67 3.08277 -0.00292 0.00044 0.01009 0.01050 3.09328 D68 -2.79099 0.01289 -0.00189 -0.05571 -0.05760 -2.84859 D69 1.45023 0.00511 -0.00175 -0.06041 -0.06217 1.38806 D70 -0.62589 0.00439 -0.00173 -0.06342 -0.06514 -0.69103 D71 1.42654 -0.00950 0.00073 0.00042 0.00115 1.42768 D72 -2.09444 -0.00399 0.00011 0.00421 0.00433 -2.09010 D73 2.06370 -0.00113 0.00027 0.00662 0.00691 2.07060 D74 -0.00011 -0.00125 0.00021 0.00949 0.00971 0.00960 D75 1.13180 -0.00502 -0.00113 -0.01034 -0.01148 1.12032 D76 -0.99325 -0.00216 -0.00096 -0.00793 -0.00891 -1.00216 D77 -3.05705 -0.00228 -0.00102 -0.00506 -0.00610 -3.06315 D78 -2.62107 -0.00025 0.00080 -0.04451 -0.04370 -2.66477 D79 0.50985 -0.00133 0.00048 -0.04134 -0.04086 0.46899 D80 -0.45046 -0.00113 0.00062 -0.04552 -0.04490 -0.49536 D81 2.68047 -0.00221 0.00029 -0.04236 -0.04206 2.63840 D82 1.57992 -0.00056 0.00080 -0.04908 -0.04829 1.53163 D83 -1.57234 -0.00164 0.00047 -0.04591 -0.04545 -1.61779 D84 -3.09748 0.00308 0.00139 0.01313 0.01451 -3.08297 D85 0.03341 0.00200 0.00106 0.01629 0.01735 0.05077 D86 1.96264 -0.00026 -0.00017 -0.01162 -0.01180 1.95084 D87 -2.21482 -0.00038 -0.00009 -0.01167 -0.01176 -2.22659 D88 -0.13810 -0.00052 -0.00019 -0.01358 -0.01377 -0.15187 D89 -1.05322 0.00038 0.00003 0.00012 0.00015 -1.05306 D90 1.05250 0.00027 0.00012 0.00007 0.00019 1.05269 D91 3.12923 0.00013 0.00001 -0.00184 -0.00182 3.12741 D92 0.09760 -0.00099 -0.00075 -0.00716 -0.00791 0.08969 D93 -3.06482 -0.00094 0.00005 -0.00146 -0.00143 -3.06625 D94 3.11521 -0.00151 -0.00093 -0.01851 -0.01944 3.09577 D95 -0.04722 -0.00146 -0.00014 -0.01282 -0.01295 -0.06017 D96 -2.33311 -0.00052 -0.00038 -0.04332 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0.59122 -0.00007 0.00111 -0.04618 -0.04506 0.54615 D133 -2.55325 -0.00108 -0.00072 -0.06001 -0.06074 -2.61399 D134 2.80627 -0.00022 0.00098 -0.04613 -0.04515 2.76112 D135 -0.33819 -0.00123 -0.00086 -0.05997 -0.06083 -0.39902 D136 -1.41066 -0.00018 0.00102 -0.04799 -0.04697 -1.45763 D137 1.72806 -0.00119 -0.00082 -0.06182 -0.06264 1.66542 D138 -0.87588 -0.00006 -0.00017 0.00280 0.00263 -0.87324 D139 1.12203 -0.00014 -0.00024 0.00043 0.00019 1.12221 D140 -3.11907 0.00017 0.00000 0.00405 0.00405 -3.11501 D141 -1.12116 0.00008 -0.00008 0.00169 0.00161 -1.11956 D142 1.10422 0.00010 0.00001 0.00431 0.00432 1.10854 D143 3.10212 0.00002 -0.00007 0.00194 0.00187 3.10400 D144 3.04638 0.00008 -0.00028 0.00318 0.00290 3.04928 D145 0.90809 0.00006 -0.00033 0.00312 0.00280 0.91089 D146 -1.13129 0.00000 -0.00033 0.00226 0.00193 -1.12936 D147 -1.01657 -0.00007 -0.00044 0.00371 0.00328 -1.01329 D148 3.12833 -0.00010 -0.00048 0.00366 0.00318 3.13150 D149 1.08895 -0.00015 -0.00049 0.00279 0.00231 1.09125 D150 1.02128 -0.00001 -0.00042 0.00450 0.00408 1.02536 D151 -1.11701 -0.00003 -0.00046 0.00444 0.00398 -1.11304 D152 3.12679 -0.00008 -0.00047 0.00358 0.00311 3.12990 D153 -3.11622 0.00050 0.00091 0.00974 0.01064 -3.10558 D154 0.02252 -0.00051 -0.00091 -0.00399 -0.00489 0.01764 D155 3.00633 0.00015 -0.00040 -0.00572 -0.00613 3.00020 D156 -1.10975 0.00015 -0.00032 -0.00517 -0.00549 -1.11524 D157 0.94814 -0.00043 -0.00038 -0.00660 -0.00698 0.94116 D158 -1.14548 0.00012 -0.00036 -0.00550 -0.00586 -1.15134 D159 1.02163 0.00012 -0.00027 -0.00495 -0.00522 1.01640 D160 3.07952 -0.00046 -0.00033 -0.00638 -0.00671 3.07281 D161 0.88783 0.00015 -0.00036 -0.00555 -0.00592 0.88191 D162 3.05493 0.00015 -0.00028 -0.00500 -0.00529 3.04965 D163 -1.17036 -0.00043 -0.00034 -0.00643 -0.00678 -1.17714 D164 2.08105 0.00066 -0.00067 0.04152 0.04086 2.12191 D165 -1.03220 -0.00023 0.00060 0.03756 0.03817 -0.99403 D166 -0.07600 0.00077 -0.00077 0.04095 0.04018 -0.03583 D167 3.09393 -0.00012 0.00049 0.03699 0.03748 3.13142 D168 -2.13102 0.00061 -0.00066 0.04151 0.04084 -2.09017 D169 1.03892 -0.00028 0.00060 0.03755 0.03815 1.07707 Item Value Threshold Converged? Maximum Force 0.031778 0.002500 NO RMS Force 0.003423 0.001667 NO Maximum Displacement 0.698647 0.010000 NO RMS Displacement 0.125310 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.197279 -3.714896 2.706498 2 6 0 7.499087 -2.536419 1.878261 3 6 0 7.964741 -1.477929 2.883128 4 8 0 8.891981 -1.662786 3.639182 5 8 0 7.216587 -0.345412 2.926039 6 6 0 6.278476 -2.203011 0.999254 7 6 0 6.593855 -1.798805 -0.457145 8 6 0 5.307822 -1.540248 -1.231290 9 8 0 4.729572 -2.410381 -1.877497 10 7 0 4.803173 -0.274995 -1.103745 11 6 0 3.662888 0.151368 -1.889641 12 6 0 3.725892 1.694043 -1.943842 13 8 0 4.708799 2.296193 -1.516927 14 6 0 2.370427 -0.455550 -1.281963 15 16 0 0.944688 -0.458998 -2.480134 16 7 0 2.640984 2.320609 -2.461373 17 6 0 2.570624 3.758713 -2.573384 18 6 0 1.422233 4.387183 -1.798178 19 8 0 0.898238 5.431561 -2.106941 20 8 0 1.049736 3.639855 -0.732235 21 7 0 -3.286932 2.172004 2.156895 22 6 0 -3.700367 3.381891 2.839854 23 6 0 -5.178739 3.705477 2.670392 24 8 0 -5.637134 4.796258 2.434927 25 8 0 -5.948342 2.597734 2.854778 26 6 0 -2.457555 2.209714 1.084630 27 8 0 -1.922934 3.231055 0.663466 28 6 0 -2.215481 0.819398 0.426204 29 7 0 -3.424878 0.286524 -0.210863 30 6 0 -1.085452 0.935416 -0.590819 31 16 0 -0.705258 -0.749350 -1.259985 32 6 0 -6.758362 -3.196883 -0.785687 33 6 0 -6.782336 -4.732548 -0.703455 34 8 0 -7.794949 -5.388888 -0.804938 35 8 0 -5.561576 -5.297215 -0.528826 36 7 0 -7.995920 -2.608100 -0.273530 37 6 0 -5.529035 -2.557146 -0.127422 38 6 0 -5.482817 -1.033258 -0.347880 39 6 0 -4.375656 -0.406211 0.473858 40 8 0 -4.325072 -0.542080 1.702518 41 1 0 8.002086 -3.913973 3.298720 42 1 0 7.064034 -4.523311 2.101298 43 1 0 8.367570 -2.704360 1.211529 44 1 0 7.615424 0.203395 3.627495 45 1 0 5.674925 -3.117609 0.943029 46 1 0 5.656133 -1.456331 1.502656 47 1 0 7.103989 -2.621974 -0.967198 48 1 0 7.243752 -0.920552 -0.489443 49 1 0 5.399963 0.478532 -0.783597 50 1 0 3.781391 -0.248101 -2.910125 51 1 0 2.583383 -1.497980 -1.050266 52 1 0 2.075215 0.082367 -0.377634 53 1 0 1.877410 1.765493 -2.836931 54 1 0 2.468151 4.082500 -3.613960 55 1 0 3.513494 4.161206 -2.187778 56 1 0 0.279235 4.083291 -0.326223 57 1 0 -3.715240 1.276855 2.404650 58 1 0 -3.500790 3.287196 3.916062 59 1 0 -3.123933 4.220356 2.449226 60 1 0 -6.871650 2.887322 2.736061 61 1 0 -1.938413 0.119769 1.222780 62 1 0 -3.513423 0.380668 -1.213172 63 1 0 -0.202921 1.346750 -0.100294 64 1 0 -1.356643 1.609744 -1.408119 65 1 0 -6.730486 -2.978763 -1.865076 66 1 0 -5.710806 -6.261699 -0.527013 67 1 0 -8.785047 -3.077277 -0.716351 68 1 0 -8.077726 -2.819910 0.721732 69 1 0 -4.620505 -3.022872 -0.520937 70 1 0 -5.541809 -2.751465 0.951585 71 1 0 -5.374675 -0.801027 -1.414532 72 1 0 -6.429607 -0.601009 -0.011056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0745779 0.0295399 0.0256059 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4961.6390439292 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.06959951 A.U. after 13 cycles Convg = 0.4972D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.034428529 RMS 0.003283020 Step number 16 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.94D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.44673 0.00164 0.00179 0.00230 0.00231 Eigenvalues --- 0.00247 0.00270 0.00400 0.00664 0.00734 Eigenvalues --- 0.00735 0.00962 0.01306 0.01356 0.01395 Eigenvalues --- 0.01422 0.01433 0.01451 0.01538 0.01631 Eigenvalues --- 0.01757 0.01835 0.01862 0.01993 0.02043 Eigenvalues --- 0.02048 0.02062 0.02125 0.02182 0.02249 Eigenvalues --- 0.02284 0.02469 0.02471 0.02630 0.02669 Eigenvalues --- 0.02928 0.02945 0.03259 0.03483 0.03670 Eigenvalues --- 0.03960 0.03970 0.03978 0.04018 0.04064 Eigenvalues --- 0.04277 0.04371 0.04430 0.04450 0.04490 Eigenvalues --- 0.04600 0.04630 0.04738 0.04755 0.04835 Eigenvalues --- 0.04913 0.05086 0.05199 0.05312 0.05425 Eigenvalues --- 0.05457 0.05568 0.05596 0.05679 0.05750 Eigenvalues --- 0.06337 0.06929 0.06955 0.07080 0.07177 Eigenvalues --- 0.07306 0.07485 0.08131 0.08172 0.08587 Eigenvalues --- 0.08912 0.09353 0.09453 0.10452 0.10548 Eigenvalues --- 0.10959 0.11345 0.12097 0.12745 0.12749 Eigenvalues --- 0.13076 0.13514 0.13563 0.13798 0.14606 Eigenvalues --- 0.14878 0.15778 0.15874 0.15966 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16012 Eigenvalues --- 0.16273 0.17044 0.18242 0.18380 0.18551 Eigenvalues --- 0.18939 0.19038 0.19227 0.19632 0.20249 Eigenvalues --- 0.21251 0.21723 0.21921 0.21954 0.22059 Eigenvalues --- 0.22123 0.22201 0.22261 0.22705 0.23406 Eigenvalues --- 0.23918 0.24370 0.24667 0.24799 0.24898 Eigenvalues --- 0.24967 0.24990 0.24993 0.24998 0.25001 Eigenvalues --- 0.25009 0.25024 0.25063 0.25109 0.25199 Eigenvalues --- 0.25233 0.26359 0.26633 0.26927 0.27025 Eigenvalues --- 0.27102 0.27136 0.27763 0.27808 0.30351 Eigenvalues --- 0.33887 0.34120 0.34174 0.34217 0.34221 Eigenvalues --- 0.34251 0.34277 0.34301 0.34304 0.34314 Eigenvalues --- 0.34321 0.34366 0.34370 0.34372 0.34447 Eigenvalues --- 0.34461 0.34464 0.34488 0.34576 0.34682 Eigenvalues --- 0.34691 0.35237 0.35447 0.35886 0.37190 Eigenvalues --- 0.37668 0.38189 0.38266 0.38469 0.38546 Eigenvalues --- 0.41243 0.43915 0.43935 0.43943 0.43994 Eigenvalues --- 0.44006 0.45138 0.46482 0.47125 0.60262 Eigenvalues --- 0.60864 0.61182 0.62459 0.64556 0.66092 Eigenvalues --- 0.66708 0.66850 0.70686 0.76615 0.76740 Eigenvalues --- 0.76907 0.80768 0.90015 0.91844 0.92134 Eigenvalues --- 0.92319 0.93274 0.93582 0.93872 0.94063 Eigenvalues --- 0.94191 0.94213 0.99972 1.04473 5.53954 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.446735 Eigenvector: 1 R1 -0.00354 R2 -0.00075 R3 0.00675 R4 0.08756 R5 0.04662 R6 -0.00858 R7 -0.02453 R8 0.06815 R9 -0.00270 R10 0.08206 R11 0.01001 R12 0.03463 R13 -0.01482 R14 0.00884 R15 -0.11535 R16 0.00359 R17 -0.01064 R18 -0.03075 R19 -0.02085 R20 0.01265 R21 -0.04493 R22 -0.00221 R23 -0.02335 R24 0.03026 R25 -0.01612 R26 0.00237 R27 0.02178 R28 -0.11179 R29 -0.02483 R30 0.01819 R31 0.00240 R32 -0.00666 R33 0.00605 R34 0.00699 R35 0.05604 R36 -0.01252 R37 -0.02711 R38 -0.01619 R39 0.03764 R40 -0.02241 R41 -0.00138 R42 0.00723 R43 -0.00860 R44 0.06041 R45 -0.01149 R46 -0.01219 R47 -0.03446 R48 0.02025 R49 -0.08378 R50 -0.00478 R51 -0.05072 R52 -0.00471 R53 -0.02428 R54 -0.01508 R55 0.00425 R56 -0.00394 R57 0.00415 R58 -0.00418 R59 -0.01107 R60 -0.01237 R61 0.04520 R62 -0.01121 R63 0.00081 R64 -0.00175 R65 0.03274 R66 0.00173 R67 -0.00201 R68 -0.03949 R69 -0.00098 R70 -0.01116 R71 0.04532 A1 -0.01063 A2 0.01476 A3 -0.00640 A4 -0.15675 A5 -0.07239 A6 0.03624 A7 0.29139 A8 0.00512 A9 -0.09672 A10 -0.09472 A11 0.19759 A12 -0.11267 A13 -0.00522 A14 0.32081 A15 -0.08074 A16 -0.16252 A17 -0.18644 A18 0.02984 A19 0.05371 A20 -0.06024 A21 0.01224 A22 0.04616 A23 -0.00225 A24 0.00767 A25 -0.00444 A26 0.06316 A27 -0.03447 A28 -0.02841 A29 -0.02410 A30 -0.03980 A31 0.06569 A32 0.00906 A33 0.00574 A34 0.01141 A35 0.03280 A36 -0.00174 A37 -0.05638 A38 -0.01888 A39 0.09391 A40 -0.07577 A41 -0.17050 A42 0.05313 A43 0.01277 A44 -0.00743 A45 0.10848 A46 0.00213 A47 0.00333 A48 -0.08031 A49 0.11153 A50 -0.03052 A51 0.08713 A52 -0.04398 A53 -0.00491 A54 0.01063 A55 -0.06595 A56 0.01240 A57 0.01360 A58 0.00750 A59 -0.02102 A60 0.02012 A61 -0.01802 A62 -0.00342 A63 0.02340 A64 0.02108 A65 -0.01592 A66 0.00521 A67 -0.00339 A68 -0.01508 A69 0.00785 A70 0.01851 A71 -0.01326 A72 -0.00432 A73 -0.01160 A74 0.04400 A75 -0.03615 A76 -0.00826 A77 -0.00808 A78 0.00708 A79 -0.02697 A80 -0.01904 A81 0.02916 A82 0.01864 A83 -0.01300 A84 0.01290 A85 0.00070 A86 0.02406 A87 -0.01580 A88 -0.00030 A89 0.00031 A90 -0.02407 A91 0.01547 A92 -0.06489 A93 0.00487 A94 0.00884 A95 -0.01266 A96 -0.00555 A97 0.00033 A98 0.00325 A99 -0.01828 A100 -0.00161 A101 0.02090 A102 -0.00925 A103 -0.00329 A104 0.00925 A105 0.00175 A106 0.01403 A107 -0.00512 A108 -0.00435 A109 -0.00332 A110 -0.00566 A111 0.00392 A112 -0.02068 A113 0.00932 A114 0.01266 A115 0.00441 A116 -0.00668 A117 0.00155 A118 0.02253 A119 -0.03256 A120 0.01049 D1 0.08220 D2 -0.12931 D3 0.01775 D4 0.08761 D5 -0.12390 D6 0.02316 D7 -0.03366 D8 0.13444 D9 -0.06752 D10 0.10057 D11 -0.00703 D12 0.16106 D13 0.17872 D14 0.07743 D15 0.01816 D16 0.24273 D17 0.14144 D18 0.08216 D19 0.11842 D20 0.01712 D21 -0.04215 D22 -0.08883 D23 0.07768 D24 -0.04436 D25 -0.01308 D26 -0.04472 D27 -0.00132 D28 0.02996 D29 -0.00167 D30 0.02794 D31 0.05922 D32 0.02759 D33 0.01340 D34 0.01834 D35 -0.00633 D36 -0.00139 D37 -0.00886 D38 -0.00392 D39 0.01960 D40 -0.00123 D41 0.02751 D42 0.00667 D43 0.02205 D44 -0.02733 D45 0.03033 D46 0.01793 D47 -0.03145 D48 0.02622 D49 0.05360 D50 0.10006 D51 0.08884 D52 0.13530 D53 0.03635 D54 0.08281 D55 0.06499 D56 -0.00603 D57 0.03719 D58 0.02641 D59 -0.04461 D60 -0.00139 D61 0.05017 D62 -0.02085 D63 0.02237 D64 0.02539 D65 0.03640 D66 0.07241 D67 0.08343 D68 0.01285 D69 0.04669 D70 -0.00944 D71 -0.01848 D72 0.08164 D73 0.03642 D74 0.04928 D75 0.06523 D76 0.02001 D77 0.03288 D78 0.01004 D79 0.02156 D80 0.02018 D81 0.03170 D82 0.00699 D83 0.01851 D84 -0.05052 D85 -0.03877 D86 0.00868 D87 0.00710 D88 0.01040 D89 -0.01005 D90 -0.01163 D91 -0.00834 D92 0.04096 D93 0.00900 D94 0.05742 D95 0.02546 D96 0.01006 D97 -0.02593 D98 0.01904 D99 -0.01695 D100 0.01955 D101 -0.01644 D102 0.01990 D103 -0.01549 D104 0.04813 D105 0.02337 D106 0.03403 D107 0.01741 D108 -0.00735 D109 0.00331 D110 0.04932 D111 0.04078 D112 0.05954 D113 0.05100 D114 0.03015 D115 0.02161 D116 0.01485 D117 0.00948 D118 0.00058 D119 -0.00328 D120 -0.00865 D121 -0.01756 D122 0.03243 D123 0.02706 D124 0.01815 D125 0.01602 D126 0.03640 D127 0.02519 D128 0.04557 D129 -0.01575 D130 -0.02019 D131 -0.01566 D132 -0.03189 D133 0.02863 D134 -0.02801 D135 0.03251 D136 -0.02750 D137 0.03302 D138 0.00539 D139 0.01056 D140 -0.00593 D141 -0.00076 D142 -0.00701 D143 -0.00185 D144 -0.00260 D145 -0.00426 D146 -0.00350 D147 0.00661 D148 0.00495 D149 0.00571 D150 0.00579 D151 0.00413 D152 0.00489 D153 -0.02844 D154 0.03106 D155 -0.00299 D156 -0.00540 D157 0.00953 D158 -0.00225 D159 -0.00466 D160 0.01028 D161 -0.00265 D162 -0.00505 D163 0.00988 D164 0.01668 D165 -0.00296 D166 0.01650 D167 -0.00314 D168 0.01622 D169 -0.00342 Cosine: 0.227 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.21155 -0.09608 -0.35911 -0.00225 0.24589 Cosine: 0.792 > 0.670 Length: 0.863 GDIIS step was calculated using 5 of the last 16 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.303 Iteration 1 RMS(Cart)= 0.28864343 RMS(Int)= 0.00488390 Iteration 2 RMS(Cart)= 0.02066807 RMS(Int)= 0.00006491 Iteration 3 RMS(Cart)= 0.00007794 RMS(Int)= 0.00006059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78109 0.00160 0.00017 0.00166 0.00183 2.78292 R2 1.92536 0.00019 0.00001 0.00001 0.00002 1.92539 R3 1.92489 -0.00005 -0.00005 -0.00031 -0.00035 1.92453 R4 2.89504 -0.00252 -0.00078 -0.00337 -0.00415 2.89089 R5 2.91147 0.00066 -0.00053 0.00251 0.00198 2.91345 R6 2.09325 -0.00038 0.00002 0.00058 0.00060 2.09385 R7 2.28771 0.00200 0.00035 0.00146 0.00181 2.28952 R8 2.56625 -0.00511 -0.00089 -0.00280 -0.00369 2.56256 R9 1.84411 0.00052 0.00010 0.00010 0.00020 1.84430 R10 2.91774 -0.00232 -0.00080 -0.00340 -0.00421 2.91354 R11 2.07347 -0.00036 -0.00008 -0.00082 -0.00090 2.07257 R12 2.06858 -0.00106 -0.00029 -0.00175 -0.00204 2.06655 R13 2.87836 0.00079 0.00023 0.00101 0.00124 2.87960 R14 2.06836 -0.00012 -0.00009 -0.00016 -0.00025 2.06812 R15 2.06555 0.00325 0.00113 0.00526 0.00640 2.07195 R16 2.32143 -0.00120 -0.00017 0.00041 0.00024 2.32168 R17 2.58541 0.00149 0.00041 0.00075 0.00116 2.58657 R18 2.73826 0.00197 0.00072 0.00269 0.00341 2.74166 R19 1.91456 0.00204 0.00023 0.00262 0.00285 1.91741 R20 2.91946 -0.00069 0.00028 -0.00097 -0.00068 2.91878 R21 2.93247 -0.00540 -0.00046 -0.00048 -0.00095 2.93153 R22 2.08299 -0.00061 -0.00020 0.00073 0.00053 2.08352 R23 2.32286 0.00027 0.00014 0.00253 0.00267 2.32554 R24 2.56157 0.00233 0.00044 -0.00242 -0.00198 2.55959 R25 3.51934 -0.00228 -0.00038 0.00059 0.00021 3.51955 R26 2.05772 0.00026 0.00008 -0.00094 -0.00086 2.05686 R27 2.06518 -0.00008 -0.00016 -0.00107 -0.00123 2.06395 R28 3.91652 -0.00202 0.00053 -0.00019 0.00034 3.91686 R29 2.72909 0.00104 0.00064 0.00122 0.00186 2.73095 R30 1.91995 -0.00162 -0.00039 -0.00093 -0.00132 1.91863 R31 2.87507 0.00486 0.00075 0.00290 0.00365 2.87872 R32 2.06848 0.00012 0.00004 0.00066 0.00071 2.06919 R33 2.06983 -0.00031 -0.00009 -0.00063 -0.00072 2.06911 R34 2.28386 0.00024 -0.00020 -0.00096 -0.00116 2.28270 R35 2.55881 -0.00033 -0.00039 -0.00211 -0.00251 2.55630 R36 1.84687 0.00231 0.00024 0.00192 0.00215 1.84902 R37 2.73925 0.00083 0.00044 0.00091 0.00135 2.74059 R38 2.56268 0.00091 0.00042 0.00009 0.00051 2.56319 R39 1.93281 -0.00189 -0.00044 -0.00100 -0.00144 1.93137 R40 2.87773 0.00062 0.00031 0.00118 0.00149 2.87922 R41 2.07614 -0.00009 -0.00002 0.00022 0.00020 2.07634 R42 2.05962 -0.00046 -0.00008 -0.00026 -0.00035 2.05927 R43 2.27974 0.00137 0.00013 0.00018 0.00030 2.28004 R44 2.57265 -0.00387 -0.00084 -0.00185 -0.00268 2.56997 R45 1.84232 0.00100 0.00020 0.00057 0.00077 1.84308 R46 2.31932 0.00436 0.00027 0.00205 0.00232 2.32164 R47 2.94282 -0.00202 0.00026 0.00220 0.00247 2.94529 R48 2.77246 -0.00388 -0.00002 0.00130 0.00128 2.77374 R49 2.88130 -0.00093 0.00013 0.00198 0.00210 2.88340 R50 2.07076 0.00033 0.00007 0.00030 0.00037 2.07113 R51 2.57218 0.00147 0.00077 0.00193 0.00269 2.57488 R52 1.90977 0.00032 0.00008 0.00028 0.00037 1.91014 R53 3.50021 -0.00005 -0.00014 0.00093 0.00079 3.50101 R54 2.06030 0.00018 0.00013 0.00035 0.00048 2.06078 R55 2.06685 -0.00043 0.00000 -0.00043 -0.00043 2.06642 R56 2.90650 -0.00031 0.00002 0.00018 0.00020 2.90670 R57 2.76477 0.00008 0.00013 -0.00121 -0.00108 2.76368 R58 2.89925 0.00057 -0.00000 0.00057 0.00057 2.89982 R59 2.08165 -0.00003 0.00003 0.00091 0.00095 2.08259 R60 2.28842 0.00138 0.00016 0.00026 0.00042 2.28883 R61 2.56307 -0.00247 -0.00063 -0.00129 -0.00191 2.56116 R62 1.84430 0.00086 0.00020 0.00053 0.00073 1.84503 R63 1.92617 0.00001 -0.00000 -0.00002 -0.00003 1.92614 R64 1.92910 -0.00001 0.00002 0.00015 0.00017 1.92927 R65 2.91102 -0.00114 -0.00035 -0.00241 -0.00276 2.90826 R66 2.06766 -0.00008 0.00000 -0.00031 -0.00031 2.06735 R67 2.07197 0.00006 0.00004 0.00009 0.00013 2.07210 R68 2.86233 0.00220 0.00049 0.00178 0.00227 2.86460 R69 2.07300 0.00027 0.00003 -0.00003 -0.00000 2.07300 R70 2.06724 0.00053 0.00011 0.00112 0.00123 2.06848 R71 2.33794 -0.00386 -0.00054 -0.00122 -0.00176 2.33618 A1 1.89821 0.00005 0.00003 0.00058 0.00061 1.89882 A2 1.90496 -0.00021 -0.00017 -0.00067 -0.00084 1.90412 A3 1.86880 0.00005 -0.00003 0.00064 0.00061 1.86941 A4 1.81982 0.00318 0.00105 0.00410 0.00518 1.82500 A5 1.90911 0.00184 0.00060 0.00454 0.00514 1.91425 A6 1.95856 -0.00093 0.00018 0.00028 0.00043 1.95900 A7 2.05501 -0.00616 -0.00291 -0.01004 -0.01295 2.04206 A8 1.83511 -0.00042 -0.00012 -0.00417 -0.00428 1.83082 A9 1.88658 0.00230 0.00115 0.00490 0.00602 1.89260 A10 2.13761 0.00130 0.00101 0.00328 0.00373 2.14134 A11 2.01471 -0.00430 -0.00165 -0.00659 -0.00880 2.00591 A12 2.12890 0.00318 0.00154 0.00599 0.00697 2.13587 A13 1.84061 0.00057 -0.00007 -0.00123 -0.00130 1.83931 A14 2.01860 -0.00773 -0.00292 -0.01184 -0.01476 2.00384 A15 1.85943 0.00198 0.00123 0.00576 0.00702 1.86645 A16 1.91310 0.00437 0.00088 0.00807 0.00883 1.92194 A17 1.85692 0.00442 0.00216 0.01047 0.01269 1.86962 A18 1.95125 -0.00100 -0.00074 -0.00817 -0.00887 1.94237 A19 1.85398 -0.00147 -0.00032 -0.00285 -0.00319 1.85079 A20 1.92985 0.00074 0.00056 0.00021 0.00077 1.93062 A21 1.91546 -0.00037 -0.00022 -0.00272 -0.00294 1.91251 A22 1.93871 -0.00059 -0.00021 0.00088 0.00067 1.93938 A23 1.85911 0.00021 -0.00003 -0.00014 -0.00017 1.85894 A24 1.92901 0.00009 -0.00013 0.00235 0.00222 1.93123 A25 1.88957 -0.00007 0.00002 -0.00070 -0.00068 1.88889 A26 2.14665 -0.00240 -0.00066 -0.00589 -0.00656 2.14009 A27 2.00538 0.00134 0.00020 0.00247 0.00266 2.00804 A28 2.12994 0.00105 0.00046 0.00313 0.00357 2.13352 A29 2.10810 0.00203 0.00074 0.00306 0.00384 2.11194 A30 2.09440 0.00082 0.00036 0.00393 0.00434 2.09874 A31 1.99993 -0.00263 0.00087 -0.01431 -0.01340 1.98653 A32 1.85537 0.00561 0.00182 0.00312 0.00501 1.86038 A33 1.90493 0.00651 0.00118 0.00756 0.00874 1.91368 A34 1.88692 -0.00286 -0.00053 0.01074 0.01016 1.89708 A35 2.02444 -0.01768 -0.00157 -0.02172 -0.02332 2.00112 A36 1.90182 0.00465 -0.00107 0.00011 -0.00107 1.90075 A37 1.88635 0.00436 0.00023 0.00229 0.00234 1.88868 A38 2.10550 0.00411 0.00031 0.00435 0.00466 2.11016 A39 2.02898 -0.00983 -0.00128 -0.01047 -0.01175 2.01723 A40 2.14857 0.00568 0.00096 0.00607 0.00702 2.15559 A41 1.96753 -0.00652 0.00019 -0.00697 -0.00679 1.96073 A42 1.87010 0.00836 0.00138 0.00351 0.00489 1.87499 A43 1.93534 -0.00521 -0.00140 -0.00069 -0.00211 1.93323 A44 1.85964 0.00213 0.00082 0.00393 0.00475 1.86439 A45 1.90339 0.00264 -0.00051 -0.00157 -0.00211 1.90127 A46 1.92620 -0.00103 -0.00036 0.00221 0.00185 1.92805 A47 1.80386 -0.01037 -0.00260 -0.00262 -0.00521 1.79865 A48 2.12809 0.00781 0.00139 0.00779 0.00895 2.13704 A49 2.08299 -0.00487 -0.00100 -0.00777 -0.00900 2.07399 A50 2.07008 -0.00275 -0.00030 0.00225 0.00172 2.07180 A51 1.99172 -0.00425 -0.00026 -0.00119 -0.00145 1.99027 A52 1.95288 0.00172 0.00010 0.00121 0.00131 1.95419 A53 1.87201 0.00027 -0.00062 0.00038 -0.00023 1.87178 A54 1.86662 0.00008 -0.00038 0.00080 0.00042 1.86704 A55 1.89504 0.00283 0.00091 0.00107 0.00197 1.89701 A56 1.88238 -0.00042 0.00032 -0.00238 -0.00206 1.88032 A57 2.15802 -0.00125 -0.00010 -0.00138 -0.00150 2.15652 A58 1.96142 0.00221 0.00094 0.00096 0.00187 1.96330 A59 2.16371 -0.00097 -0.00084 0.00051 -0.00036 2.16335 A60 1.86868 0.00383 0.00010 0.01019 0.01029 1.87897 A61 2.12206 0.00203 0.00005 0.00038 0.00040 2.12246 A62 2.09085 -0.00023 0.00022 0.00092 0.00112 2.09197 A63 2.06233 -0.00183 -0.00023 -0.00303 -0.00329 2.05904 A64 1.98430 -0.00050 -0.00077 0.00251 0.00173 1.98603 A65 1.91535 0.00042 0.00029 0.00102 0.00131 1.91666 A66 1.89906 -0.00045 -0.00031 0.00011 -0.00020 1.89886 A67 1.87935 -0.00008 0.00035 -0.00165 -0.00130 1.87804 A68 1.88609 0.00073 0.00037 0.00032 0.00069 1.88678 A69 1.89792 -0.00011 0.00012 -0.00256 -0.00244 1.89548 A70 2.19288 -0.00103 -0.00004 -0.00225 -0.00233 2.19054 A71 1.93996 0.00051 0.00002 0.00206 0.00204 1.94199 A72 2.14998 0.00051 -0.00000 -0.00014 -0.00019 2.14979 A73 1.85167 0.00104 0.00025 0.00001 0.00026 1.85192 A74 2.16624 0.00330 0.00004 -0.00280 -0.00280 2.16344 A75 1.98729 -0.00356 0.00091 0.00474 0.00562 1.99290 A76 2.12957 0.00025 -0.00093 -0.00177 -0.00273 2.12684 A77 1.96029 -0.00076 0.00138 0.00361 0.00500 1.96530 A78 1.90635 -0.00404 -0.00225 -0.00405 -0.00631 1.90004 A79 1.87755 0.00141 0.00035 0.00373 0.00409 1.88164 A80 1.92724 0.00470 0.00112 0.00248 0.00362 1.93086 A81 1.86731 -0.00216 -0.00132 -0.00609 -0.00741 1.85990 A82 1.92418 0.00088 0.00075 0.00035 0.00111 1.92529 A83 2.14388 -0.00464 0.00041 0.00206 0.00247 2.14634 A84 2.05901 0.00175 -0.00031 -0.00218 -0.00250 2.05651 A85 2.07731 0.00290 -0.00003 -0.00104 -0.00108 2.07623 A86 1.90064 0.01256 0.00247 0.00274 0.00520 1.90584 A87 1.90555 -0.00216 -0.00067 0.00324 0.00258 1.90812 A88 1.94077 -0.00309 -0.00041 -0.00102 -0.00144 1.93933 A89 1.91724 -0.00493 -0.00133 -0.00252 -0.00385 1.91339 A90 1.91955 -0.00349 0.00001 -0.00091 -0.00092 1.91863 A91 1.88000 0.00081 -0.00013 -0.00159 -0.00173 1.87828 A92 1.82211 -0.03443 -0.00593 -0.01152 -0.01745 1.80466 A93 1.94971 0.00019 -0.00038 0.00123 0.00085 1.95056 A94 1.98874 -0.00028 0.00001 -0.00279 -0.00278 1.98596 A95 1.82398 0.00003 0.00029 0.00090 0.00118 1.82516 A96 1.93882 -0.00009 -0.00006 0.00018 0.00012 1.93894 A97 1.85953 0.00007 -0.00002 0.00140 0.00137 1.86090 A98 1.89397 0.00012 0.00021 -0.00065 -0.00044 1.89353 A99 2.15281 0.00049 0.00012 0.00268 0.00271 2.15551 A100 1.99164 -0.00042 0.00006 -0.00185 -0.00188 1.98976 A101 2.13858 -0.00008 -0.00017 -0.00117 -0.00144 2.13714 A102 1.84839 0.00085 0.00019 0.00029 0.00049 1.84888 A103 1.89394 0.00016 0.00007 0.00016 0.00024 1.89418 A104 1.90242 -0.00019 0.00003 -0.00132 -0.00129 1.90113 A105 1.84005 -0.00006 0.00019 -0.00204 -0.00186 1.83819 A106 1.95534 -0.00023 -0.00019 -0.00088 -0.00107 1.95427 A107 1.91085 0.00003 0.00005 0.00052 0.00058 1.91143 A108 1.91665 0.00006 -0.00001 0.00049 0.00048 1.91713 A109 1.92270 0.00014 0.00014 0.00037 0.00050 1.92321 A110 1.89284 0.00008 0.00012 -0.00049 -0.00037 1.89248 A111 1.86311 -0.00006 -0.00011 0.00002 -0.00008 1.86303 A112 1.93245 0.00028 0.00017 0.00226 0.00243 1.93488 A113 1.93001 -0.00019 -0.00020 -0.00037 -0.00058 1.92943 A114 1.89743 -0.00039 -0.00008 -0.00132 -0.00140 1.89602 A115 1.94746 -0.00004 -0.00020 -0.00001 -0.00021 1.94724 A116 1.87760 0.00051 0.00032 0.00086 0.00118 1.87878 A117 1.87660 -0.00018 0.00001 -0.00155 -0.00154 1.87506 A118 2.03573 0.00103 -0.00041 -0.00052 -0.00094 2.03479 A119 2.12576 -0.00301 0.00053 0.00240 0.00292 2.12869 A120 2.12140 0.00201 -0.00012 -0.00179 -0.00191 2.11949 D1 -0.90668 -0.00170 -0.00146 0.00285 0.00140 -0.90529 D2 -3.11932 0.00268 0.00105 0.00976 0.01081 -3.10851 D3 1.07024 -0.00084 -0.00093 0.00037 -0.00056 1.06968 D4 -2.93994 -0.00167 -0.00134 0.00213 0.00080 -2.93914 D5 1.13061 0.00271 0.00117 0.00905 0.01021 1.14082 D6 -0.96302 -0.00082 -0.00081 -0.00035 -0.00116 -0.96418 D7 0.98941 0.00075 0.00720 0.01078 0.01796 1.00737 D8 -2.08595 -0.00246 -0.00143 -0.03452 -0.03594 -2.12189 D9 3.10789 0.00175 0.00697 0.01358 0.02051 3.12840 D10 0.03253 -0.00145 -0.00166 -0.03172 -0.03339 -0.00086 D11 -1.07410 0.00056 0.00659 0.01045 0.01705 -1.05705 D12 2.13373 -0.00264 -0.00204 -0.03485 -0.03686 2.09687 D13 -2.42052 -0.00305 -0.00795 0.09134 0.08335 -2.33717 D14 -0.36128 -0.00068 -0.00611 0.10154 0.09540 -0.26589 D15 1.63771 0.00079 -0.00541 0.10519 0.09980 1.73751 D16 1.79090 -0.00447 -0.00780 0.08923 0.08140 1.87231 D17 -2.43304 -0.00209 -0.00596 0.09943 0.09345 -2.33960 D18 -0.43405 -0.00062 -0.00527 0.10308 0.09785 -0.33620 D19 -0.28326 -0.00163 -0.00663 0.09752 0.09088 -0.19238 D20 1.77597 0.00074 -0.00479 0.10772 0.10292 1.87890 D21 -2.50822 0.00221 -0.00410 0.11137 0.10733 -2.40089 D22 3.10419 0.00143 0.00365 0.02148 0.02517 3.12936 D23 0.02847 -0.00168 -0.00489 -0.02347 -0.02841 0.00005 D24 3.10902 0.00064 -0.00179 -0.03463 -0.03648 3.07255 D25 1.06314 0.00016 -0.00197 -0.03293 -0.03495 1.02819 D26 -1.02577 0.00086 -0.00171 -0.03086 -0.03262 -1.05839 D27 1.04839 -0.00039 -0.00312 -0.04223 -0.04535 1.00304 D28 -0.99749 -0.00087 -0.00329 -0.04053 -0.04382 -1.04131 D29 -3.08640 -0.00017 -0.00304 -0.03846 -0.04149 -3.12789 D30 -0.96839 -0.00071 -0.00363 -0.04071 -0.04429 -1.01267 D31 -3.01427 -0.00119 -0.00380 -0.03901 -0.04275 -3.05702 D32 1.18001 -0.00048 -0.00354 -0.03694 -0.04043 1.13958 D33 -1.60042 0.00026 -0.00062 0.01863 0.01800 -1.58242 D34 1.48931 0.00001 -0.00070 0.01225 0.01156 1.50087 D35 0.47987 0.00035 -0.00059 0.01539 0.01479 0.49466 D36 -2.71358 0.00010 -0.00067 0.00901 0.00835 -2.70523 D37 2.52875 0.00044 -0.00066 0.01572 0.01505 2.54380 D38 -0.66470 0.00018 -0.00073 0.00934 0.00862 -0.65609 D39 3.03162 0.00015 0.00153 0.00560 0.00715 3.03878 D40 0.33360 0.00023 -0.00426 0.02815 0.02389 0.35749 D41 -0.16128 -0.00022 0.00143 -0.00101 0.00041 -0.16087 D42 -2.85931 -0.00013 -0.00437 0.02154 0.01715 -2.84216 D43 -2.74787 -0.00695 0.00795 -0.03374 -0.02579 -2.77366 D44 1.33978 0.00710 0.00798 -0.01381 -0.00580 1.33398 D45 -0.70810 -0.00006 0.00737 -0.02670 -0.01933 -0.72743 D46 -0.02733 -0.00628 0.01347 -0.05104 -0.03760 -0.06493 D47 -2.22287 0.00777 0.01350 -0.03112 -0.01761 -2.24048 D48 2.01244 0.00061 0.01289 -0.04400 -0.03113 1.98131 D49 0.14995 -0.00130 0.01377 -0.05919 -0.04543 0.10452 D50 -2.97400 0.00095 0.01435 -0.05592 -0.04158 -3.01558 D51 2.27083 -0.00007 0.01568 -0.06107 -0.04543 2.22541 D52 -0.85311 0.00218 0.01626 -0.05780 -0.04158 -0.89469 D53 -1.87983 -0.00323 0.01395 -0.07345 -0.05945 -1.93928 D54 1.27941 -0.00098 0.01453 -0.07017 -0.05560 1.22381 D55 -2.81091 -0.00364 -0.00430 0.04427 0.03995 -2.77096 D56 -0.77058 0.00055 -0.00235 0.04736 0.04499 -0.72559 D57 1.33252 0.00148 -0.00274 0.05185 0.04908 1.38160 D58 1.37801 -0.00387 -0.00654 0.04923 0.04273 1.42074 D59 -2.86484 0.00032 -0.00458 0.05233 0.04777 -2.81707 D60 -0.76174 0.00125 -0.00497 0.05681 0.05186 -0.70989 D61 -0.76268 -0.00104 -0.00417 0.06249 0.05833 -0.70435 D62 1.27766 0.00315 -0.00221 0.06558 0.06337 1.34102 D63 -2.90243 0.00408 -0.00261 0.07007 0.06745 -2.83498 D64 -3.13871 -0.00634 -0.00169 -0.01973 -0.02135 3.12313 D65 -0.06644 -0.00332 -0.00030 0.01928 0.01890 -0.04754 D66 0.02101 -0.00400 -0.00110 -0.01634 -0.01736 0.00366 D67 3.09328 -0.00098 0.00030 0.02266 0.02289 3.11617 D68 -2.84859 0.01600 -0.01541 -0.00932 -0.02475 -2.87334 D69 1.38806 0.00809 -0.01769 -0.01221 -0.02990 1.35817 D70 -0.69103 0.00671 -0.01746 -0.01619 -0.03364 -0.72467 D71 1.42768 -0.00311 -0.00311 0.08192 0.07881 1.50650 D72 -2.09010 -0.00105 -0.00066 0.02890 0.02829 -2.06181 D73 2.07060 0.00070 -0.00004 0.02780 0.02781 2.09841 D74 0.00960 0.00007 -0.00011 0.02977 0.02972 0.03932 D75 1.12032 -0.00396 -0.00201 -0.00944 -0.01149 1.10883 D76 -1.00216 -0.00222 -0.00139 -0.01054 -0.01198 -1.01413 D77 -3.06315 -0.00284 -0.00145 -0.00857 -0.01007 -3.07323 D78 -2.66477 -0.00050 0.00607 -0.04752 -0.04146 -2.70623 D79 0.46899 -0.00103 0.00694 -0.03498 -0.02804 0.44095 D80 -0.49536 -0.00109 0.00574 -0.04617 -0.04043 -0.53579 D81 2.63840 -0.00162 0.00661 -0.03363 -0.02702 2.61138 D82 1.53163 -0.00011 0.00637 -0.04799 -0.04162 1.49001 D83 -1.61779 -0.00064 0.00725 -0.03545 -0.02821 -1.64600 D84 -3.08297 0.00137 -0.00005 0.00722 0.00716 -3.07581 D85 0.05077 0.00084 0.00083 0.01980 0.02063 0.07140 D86 1.95084 -0.00020 0.00070 -0.01492 -0.01422 1.93662 D87 -2.22659 -0.00034 0.00083 -0.01460 -0.01377 -2.24036 D88 -0.15187 -0.00049 0.00095 -0.01704 -0.01609 -0.16796 D89 -1.05306 0.00028 0.00030 0.00018 0.00049 -1.05258 D90 1.05269 0.00014 0.00043 0.00050 0.00094 1.05363 D91 3.12741 -0.00001 0.00055 -0.00194 -0.00138 3.12603 D92 0.08969 -0.00074 -0.00248 -0.01206 -0.01456 0.07513 D93 -3.06625 -0.00089 -0.00161 0.00214 0.00052 -3.06573 D94 3.09577 -0.00110 -0.00205 -0.02663 -0.02868 3.06710 D95 -0.06017 -0.00125 -0.00118 -0.01243 -0.01360 -0.07377 D96 -2.37680 -0.00034 0.00331 -0.04620 -0.04289 -2.41969 D97 0.79330 -0.00007 0.00525 -0.03314 -0.02789 0.76542 D98 1.78051 -0.00049 0.00320 -0.04795 -0.04474 1.73577 D99 -1.33257 -0.00023 0.00515 -0.03488 -0.02974 -1.36231 D100 -0.26681 -0.00070 0.00268 -0.04423 -0.04154 -0.30835 D101 2.90330 -0.00044 0.00463 -0.03116 -0.02654 2.87676 D102 3.13554 -0.00024 -0.00064 -0.00984 -0.01048 3.12506 D103 0.02164 0.00004 0.00125 0.00289 0.00415 0.02579 D104 1.17711 -0.00271 -0.00418 -0.01592 -0.02009 1.15703 D105 -2.96172 -0.00011 -0.00340 -0.01319 -0.01659 -2.97831 D106 -0.87317 -0.00052 -0.00357 -0.01288 -0.01645 -0.88963 D107 -1.97849 -0.00282 -0.00331 -0.00207 -0.00536 -1.98386 D108 0.16586 -0.00022 -0.00253 0.00067 -0.00187 0.16399 D109 2.25441 -0.00063 -0.00270 0.00098 -0.00173 2.25267 D110 -1.47701 -0.00014 0.00006 -0.00418 -0.00410 -1.48111 D111 1.74852 -0.00060 -0.00186 0.01213 0.01029 1.75880 D112 2.67363 0.00222 0.00120 -0.00328 -0.00208 2.67155 D113 -0.38403 0.00176 -0.00071 0.01303 0.01230 -0.37173 D114 0.57936 -0.00020 0.00045 -0.00141 -0.00097 0.57839 D115 -2.47830 -0.00066 -0.00147 0.01490 0.01342 -2.46489 D116 3.05615 -0.00087 -0.00251 0.03965 0.03715 3.09330 D117 0.96282 -0.00111 -0.00198 0.03913 0.03716 0.99997 D118 -1.10917 0.00114 -0.00115 0.03967 0.03853 -1.07064 D119 -1.06308 -0.00144 -0.00155 0.04310 0.04155 -1.02153 D120 3.12677 -0.00167 -0.00102 0.04259 0.04156 -3.11486 D121 1.05478 0.00057 -0.00019 0.04312 0.04293 1.09771 D122 0.99663 -0.00067 -0.00202 0.03734 0.03532 1.03195 D123 -1.09670 -0.00090 -0.00149 0.03682 0.03533 -1.06137 D124 3.11449 0.00134 -0.00066 0.03736 0.03671 -3.13199 D125 -3.01864 -0.00057 0.00076 -0.00231 -0.00154 -3.02019 D126 0.09723 0.00048 -0.00011 0.00197 0.00186 0.09909 D127 0.03818 -0.00017 0.00269 -0.01883 -0.01614 0.02204 D128 -3.12913 0.00089 0.00182 -0.01455 -0.01274 3.14131 D129 -3.05364 0.00044 0.00004 0.08732 0.08738 -2.96626 D130 -0.96757 0.00250 -0.00005 0.09144 0.09138 -0.87618 D131 1.09878 -0.00163 -0.00102 0.08741 0.08639 1.18517 D132 0.54615 -0.00031 0.00647 -0.04912 -0.04264 0.50352 D133 -2.61399 -0.00083 0.00419 -0.06972 -0.06554 -2.67953 D134 2.76112 -0.00051 0.00607 -0.05014 -0.04406 2.71706 D135 -0.39902 -0.00102 0.00379 -0.07075 -0.06696 -0.46598 D136 -1.45763 -0.00049 0.00652 -0.05184 -0.04531 -1.50294 D137 1.66542 -0.00101 0.00423 -0.07244 -0.06822 1.59720 D138 -0.87324 -0.00010 -0.00064 0.00255 0.00191 -0.87133 D139 1.12221 -0.00018 -0.00036 -0.00047 -0.00083 1.12139 D140 -3.11501 0.00020 -0.00030 0.00516 0.00487 -3.11015 D141 -1.11956 0.00012 -0.00002 0.00215 0.00213 -1.11743 D142 1.10854 0.00007 -0.00050 0.00501 0.00452 1.11306 D143 3.10400 -0.00001 -0.00022 0.00199 0.00178 3.10577 D144 3.04928 -0.00003 0.00011 -0.00288 -0.00277 3.04651 D145 0.91089 -0.00007 0.00003 -0.00312 -0.00309 0.90780 D146 -1.12936 -0.00005 0.00014 -0.00374 -0.00361 -1.13297 D147 -1.01329 -0.00008 -0.00045 -0.00334 -0.00379 -1.01708 D148 3.13150 -0.00012 -0.00053 -0.00358 -0.00411 3.12739 D149 1.09125 -0.00010 -0.00042 -0.00420 -0.00463 1.08663 D150 1.02536 0.00002 -0.00039 -0.00193 -0.00232 1.02304 D151 -1.11304 -0.00002 -0.00047 -0.00217 -0.00264 -1.11568 D152 3.12990 -0.00000 -0.00037 -0.00279 -0.00316 3.12674 D153 -3.10558 0.00023 0.00061 0.01295 0.01353 -3.09205 D154 0.01764 -0.00027 -0.00166 -0.00742 -0.00905 0.00858 D155 3.00020 0.00012 -0.00010 -0.01381 -0.01391 2.98629 D156 -1.11524 0.00013 -0.00038 -0.01248 -0.01287 -1.12811 D157 0.94116 -0.00043 -0.00054 -0.01538 -0.01592 0.92525 D158 -1.15134 0.00010 -0.00007 -0.01349 -0.01355 -1.16489 D159 1.01640 0.00011 -0.00035 -0.01216 -0.01251 1.00390 D160 3.07281 -0.00045 -0.00050 -0.01505 -0.01556 3.05725 D161 0.88191 0.00015 -0.00005 -0.01354 -0.01359 0.86832 D162 3.04965 0.00016 -0.00033 -0.01221 -0.01254 3.03711 D163 -1.17714 -0.00040 -0.00049 -0.01510 -0.01559 -1.19273 D164 2.12191 0.00067 -0.00494 0.04299 0.03805 2.15996 D165 -0.99403 -0.00030 -0.00407 0.03866 0.03459 -0.95944 D166 -0.03583 0.00074 -0.00466 0.04184 0.03718 0.00135 D167 3.13142 -0.00024 -0.00379 0.03751 0.03372 -3.11805 D168 -2.09017 0.00067 -0.00475 0.04320 0.03845 -2.05173 D169 1.07707 -0.00031 -0.00388 0.03887 0.03499 1.11206 Item Value Threshold Converged? Maximum Force 0.034429 0.002500 NO RMS Force 0.003283 0.001667 NO Maximum Displacement 1.266463 0.010000 NO RMS Displacement 0.298386 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.134853 4.094698 2.169333 2 6 0 -7.428479 2.755873 1.630771 3 6 0 -7.834067 1.930024 2.852957 4 8 0 -8.755637 2.240162 3.575734 5 8 0 -7.074019 0.829581 3.077052 6 6 0 -6.223842 2.249804 0.812436 7 6 0 -6.583198 1.633562 -0.554381 8 6 0 -5.321595 1.255987 -1.321076 9 8 0 -4.759528 2.028956 -2.093089 10 7 0 -4.817708 0.016306 -1.033372 11 6 0 -3.696509 -0.525844 -1.777605 12 6 0 -3.741311 -2.058140 -1.588663 13 8 0 -4.679294 -2.595256 -1.000342 14 6 0 -2.381508 0.146544 -1.303062 15 16 0 -1.021259 0.012558 -2.568191 16 7 0 -2.681576 -2.739859 -2.085486 17 6 0 -2.560256 -4.175329 -1.970655 18 6 0 -1.347160 -4.633467 -1.171214 19 8 0 -0.824432 -5.713464 -1.310908 20 8 0 -0.928127 -3.700129 -0.286234 21 7 0 3.471000 -2.148544 2.028149 22 6 0 3.990224 -3.317237 2.712121 23 6 0 5.489090 -3.520893 2.529544 24 8 0 6.034013 -4.579852 2.336099 25 8 0 6.166319 -2.349452 2.665943 26 6 0 2.649288 -2.259665 0.954738 27 8 0 2.221156 -3.328423 0.525998 28 6 0 2.280599 -0.899357 0.289302 29 7 0 3.438072 -0.241673 -0.328873 30 6 0 1.182410 -1.136762 -0.743061 31 16 0 0.678229 0.486360 -1.480355 32 6 0 6.451325 3.552677 -0.821849 33 6 0 6.345952 5.083256 -0.711584 34 8 0 7.304273 5.823303 -0.742460 35 8 0 5.074081 5.543652 -0.626560 36 7 0 7.725631 3.058122 -0.301844 37 6 0 5.269610 2.803890 -0.191280 38 6 0 5.349109 1.287505 -0.441738 39 6 0 4.300135 0.550987 0.367636 40 8 0 4.220192 0.685384 1.593956 41 1 0 -7.925823 4.402484 2.733011 42 1 0 -7.043696 4.751993 1.396786 43 1 0 -8.322474 2.753917 0.976194 44 1 0 -7.442034 0.420486 3.883100 45 1 0 -5.583066 3.118114 0.616687 46 1 0 -5.623780 1.560708 1.413241 47 1 0 -7.107680 2.375348 -1.164613 48 1 0 -7.238392 0.762571 -0.435027 49 1 0 -5.410558 -0.691280 -0.612224 50 1 0 -3.836220 -0.293450 -2.846294 51 1 0 -2.586596 1.207449 -1.172208 52 1 0 -2.037684 -0.294560 -0.364921 53 1 0 -1.957159 -2.227142 -2.578610 54 1 0 -2.499529 -4.660913 -2.950183 55 1 0 -3.465658 -4.538889 -1.473727 56 1 0 -0.116587 -4.040140 0.141754 57 1 0 3.825838 -1.220112 2.266196 58 1 0 3.794900 -3.235265 3.790263 59 1 0 3.479567 -4.201931 2.332598 60 1 0 7.109999 -2.567511 2.551224 61 1 0 1.923018 -0.226729 1.077284 62 1 0 3.544859 -0.318470 -1.331080 63 1 0 0.323750 -1.600583 -0.256437 64 1 0 1.522305 -1.814537 -1.530996 65 1 0 6.453957 3.352243 -1.905526 66 1 0 5.142175 6.517460 -0.608699 67 1 0 8.479368 3.600369 -0.722270 68 1 0 7.775063 3.257703 0.698160 69 1 0 4.330987 3.203220 -0.586681 70 1 0 5.254928 2.976118 0.891520 71 1 0 5.258843 1.068920 -1.512926 72 1 0 6.331034 0.930182 -0.115743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0720118 0.0306167 0.0254512 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4967.3714193840 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07074051 A.U. after 15 cycles Convg = 0.9543D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028648084 RMS 0.002692744 Step number 17 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.67D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.92455 0.00137 0.00206 0.00230 0.00231 Eigenvalues --- 0.00254 0.00292 0.00604 0.00680 0.00734 Eigenvalues --- 0.00735 0.00991 0.01314 0.01386 0.01416 Eigenvalues --- 0.01429 0.01442 0.01486 0.01545 0.01651 Eigenvalues --- 0.01757 0.01837 0.01923 0.01996 0.02047 Eigenvalues --- 0.02066 0.02066 0.02124 0.02176 0.02247 Eigenvalues --- 0.02287 0.02468 0.02516 0.02650 0.02813 Eigenvalues --- 0.02941 0.02987 0.03262 0.03488 0.03743 Eigenvalues --- 0.03970 0.03978 0.03979 0.04065 0.04186 Eigenvalues --- 0.04365 0.04418 0.04485 0.04493 0.04577 Eigenvalues --- 0.04641 0.04689 0.04740 0.04756 0.04847 Eigenvalues --- 0.04927 0.05122 0.05213 0.05331 0.05449 Eigenvalues --- 0.05477 0.05564 0.05587 0.05669 0.05745 Eigenvalues --- 0.06348 0.06930 0.06982 0.07073 0.07214 Eigenvalues --- 0.07327 0.07594 0.08106 0.08156 0.08763 Eigenvalues --- 0.09367 0.09435 0.10464 0.10520 0.10894 Eigenvalues --- 0.11145 0.11523 0.12090 0.12752 0.12762 Eigenvalues --- 0.13026 0.13522 0.13618 0.14000 0.14588 Eigenvalues --- 0.14948 0.15814 0.15945 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16061 Eigenvalues --- 0.16514 0.17201 0.18222 0.18337 0.18472 Eigenvalues --- 0.18816 0.19179 0.19511 0.19660 0.20285 Eigenvalues --- 0.21596 0.21767 0.21919 0.22015 0.22063 Eigenvalues --- 0.22146 0.22218 0.22678 0.22991 0.23464 Eigenvalues --- 0.23845 0.24429 0.24725 0.24797 0.24919 Eigenvalues --- 0.24969 0.24986 0.24996 0.24998 0.25007 Eigenvalues --- 0.25017 0.25036 0.25091 0.25168 0.25230 Eigenvalues --- 0.25411 0.26377 0.26626 0.26920 0.27089 Eigenvalues --- 0.27127 0.27276 0.27767 0.27808 0.32931 Eigenvalues --- 0.34114 0.34155 0.34174 0.34217 0.34223 Eigenvalues --- 0.34257 0.34298 0.34301 0.34304 0.34319 Eigenvalues --- 0.34351 0.34365 0.34368 0.34391 0.34460 Eigenvalues --- 0.34461 0.34466 0.34527 0.34645 0.34687 Eigenvalues --- 0.35230 0.35438 0.35608 0.36412 0.37358 Eigenvalues --- 0.37752 0.38199 0.38264 0.38474 0.38554 Eigenvalues --- 0.43254 0.43932 0.43935 0.43994 0.44002 Eigenvalues --- 0.44653 0.46479 0.46638 0.48096 0.60258 Eigenvalues --- 0.60865 0.61182 0.62451 0.64522 0.66089 Eigenvalues --- 0.66823 0.66998 0.70684 0.76621 0.76750 Eigenvalues --- 0.76911 0.80738 0.89836 0.91841 0.92127 Eigenvalues --- 0.92323 0.93323 0.93573 0.93897 0.94092 Eigenvalues --- 0.94192 0.94204 0.99557 1.03377 5.16531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.924545 Eigenvector: 1 R1 0.00130 R2 0.00008 R3 0.00687 R4 0.08387 R5 0.05111 R6 -0.01068 R7 -0.02265 R8 0.05925 R9 -0.00183 R10 0.07879 R11 0.00934 R12 0.03300 R13 -0.01367 R14 0.00894 R15 -0.11172 R16 0.00055 R17 -0.00937 R18 -0.03039 R19 -0.01789 R20 0.01071 R21 -0.05679 R22 -0.00377 R23 -0.02463 R24 0.03102 R25 -0.01786 R26 0.00341 R27 0.02286 R28 -0.11783 R29 -0.02602 R30 0.01527 R31 0.00972 R32 -0.00669 R33 0.00575 R34 0.00969 R35 0.05550 R36 -0.00973 R37 -0.02655 R38 -0.01569 R39 0.03510 R40 -0.02230 R41 -0.00188 R42 0.00633 R43 -0.00556 R44 0.05420 R45 -0.01009 R46 -0.00682 R47 -0.03916 R48 0.01199 R49 -0.08618 R50 -0.00381 R51 -0.04951 R52 -0.00439 R53 -0.02438 R54 -0.01450 R55 0.00298 R56 -0.00550 R57 0.00505 R58 -0.00236 R59 -0.01201 R60 -0.00990 R61 0.04134 R62 -0.01013 R63 0.00089 R64 -0.00197 R65 0.03117 R66 0.00161 R67 -0.00196 R68 -0.03562 R69 -0.00013 R70 -0.01036 R71 0.03878 A1 -0.01072 A2 0.01521 A3 -0.00688 A4 -0.15346 A5 -0.06946 A6 0.03586 A7 0.28333 A8 0.00299 A9 -0.09177 A10 -0.09228 A11 0.19682 A12 -0.10638 A13 -0.00220 A14 0.30974 A15 -0.07842 A16 -0.15300 A17 -0.18154 A18 0.02698 A19 0.05235 A20 -0.06044 A21 0.01203 A22 0.04557 A23 -0.00156 A24 0.00864 A25 -0.00502 A26 0.06048 A27 -0.03202 A28 -0.02820 A29 -0.02008 A30 -0.03870 A31 0.06118 A32 0.01213 A33 0.02181 A34 0.00771 A35 0.00261 A36 0.01106 A37 -0.05355 A38 -0.01786 A39 0.08806 A40 -0.07131 A41 -0.19138 A42 0.07097 A43 0.00385 A44 -0.00828 A45 0.12405 A46 -0.00081 A47 0.00712 A48 -0.07300 A49 0.10938 A50 -0.03570 A51 0.06871 A52 -0.03922 A53 -0.00075 A54 0.01948 A55 -0.06343 A56 0.01097 A57 0.01658 A58 -0.00034 A59 -0.01632 A60 0.03703 A61 -0.01288 A62 -0.00408 A63 0.01907 A64 0.02118 A65 -0.01565 A66 0.00394 A67 -0.00413 A68 -0.01369 A69 0.00808 A70 0.01639 A71 -0.01209 A72 -0.00282 A73 -0.00853 A74 0.05238 A75 -0.04790 A76 -0.00446 A77 -0.01726 A78 0.00918 A79 -0.02430 A80 -0.01147 A81 0.02633 A82 0.01806 A83 -0.02330 A84 0.01673 A85 0.00737 A86 0.04279 A87 -0.01755 A88 -0.00535 A89 -0.00323 A90 -0.03408 A91 0.01669 A92 -0.12242 A93 0.00593 A94 0.00862 A95 -0.01348 A96 -0.00655 A97 0.00069 A98 0.00393 A99 -0.01815 A100 -0.00229 A101 0.02274 A102 -0.00658 A103 -0.00289 A104 0.00902 A105 0.00166 A106 0.01417 A107 -0.00524 A108 -0.00465 A109 -0.00324 A110 -0.00555 A111 0.00399 A112 -0.02119 A113 0.00928 A114 0.01203 A115 0.00465 A116 -0.00494 A117 0.00082 A118 0.02602 A119 -0.04196 A120 0.01643 D1 0.08041 D2 -0.12517 D3 0.01501 D4 0.08618 D5 -0.11940 D6 0.02078 D7 -0.03420 D8 0.13088 D9 -0.06445 D10 0.10062 D11 -0.00799 D12 0.15708 D13 0.17554 D14 0.07925 D15 0.02106 D16 0.23660 D17 0.14032 D18 0.08213 D19 0.11729 D20 0.02100 D21 -0.03719 D22 -0.08815 D23 0.07624 D24 -0.04112 D25 -0.01069 D26 -0.04083 D27 -0.00325 D28 0.02718 D29 -0.00296 D30 0.02497 D31 0.05541 D32 0.02526 D33 0.01484 D34 0.01848 D35 -0.00473 D36 -0.00109 D37 -0.00704 D38 -0.00340 D39 0.02095 D40 -0.00065 D41 0.02786 D42 0.00626 D43 0.00823 D44 -0.01602 D45 0.03159 D46 0.00544 D47 -0.01880 D48 0.02881 D49 0.05293 D50 0.10931 D51 0.09099 D52 0.14737 D53 0.03172 D54 0.08810 D55 0.06879 D56 -0.00502 D57 0.04082 D58 0.03536 D59 -0.03845 D60 0.00739 D61 0.05918 D62 -0.01464 D63 0.03120 D64 0.00667 D65 0.03356 D66 0.06388 D67 0.09077 D68 0.03921 D69 0.06439 D70 0.00307 D71 0.02310 D72 0.09308 D73 0.04610 D74 0.05539 D75 0.06390 D76 0.01692 D77 0.02621 D78 0.00604 D79 0.02089 D80 0.01654 D81 0.03139 D82 0.00758 D83 0.02243 D84 -0.05351 D85 -0.03872 D86 0.00845 D87 0.00619 D88 0.00919 D89 -0.00963 D90 -0.01189 D91 -0.00889 D92 0.03878 D93 0.00816 D94 0.05465 D95 0.02403 D96 0.00910 D97 -0.02823 D98 0.01820 D99 -0.01912 D100 0.01806 D101 -0.01926 D102 0.02038 D103 -0.01649 D104 0.04361 D105 0.02384 D106 0.03665 D107 0.01368 D108 -0.00609 D109 0.00673 D110 0.05414 D111 0.04413 D112 0.06278 D113 0.05277 D114 0.03147 D115 0.02146 D116 0.02367 D117 0.01231 D118 0.00607 D119 0.00055 D120 -0.01081 D121 -0.01705 D122 0.03713 D123 0.02578 D124 0.01954 D125 0.01409 D126 0.03887 D127 0.02469 D128 0.04946 D129 -0.01685 D130 -0.01416 D131 -0.01612 D132 -0.03526 D133 0.02677 D134 -0.03206 D135 0.02998 D136 -0.03132 D137 0.03071 D138 0.00549 D139 0.01062 D140 -0.00557 D141 -0.00044 D142 -0.00715 D143 -0.00201 D144 -0.00302 D145 -0.00481 D146 -0.00389 D147 0.00660 D148 0.00481 D149 0.00574 D150 0.00608 D151 0.00429 D152 0.00521 D153 -0.02879 D154 0.03142 D155 -0.00278 D156 -0.00526 D157 0.00829 D158 -0.00202 D159 -0.00450 D160 0.00905 D161 -0.00222 D162 -0.00471 D163 0.00885 D164 0.01995 D165 -0.00388 D166 0.02003 D167 -0.00380 D168 0.01943 D169 -0.00440 Cosine: 0.568 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.83665 0.43764 -0.32071 -0.00330 0.04972 Cosine: 0.996 > 0.670 Length: 0.989 GDIIS step was calculated using 5 of the last 17 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.18813091 RMS(Int)= 0.00254811 Iteration 2 RMS(Cart)= 0.01024177 RMS(Int)= 0.00005306 Iteration 3 RMS(Cart)= 0.00002089 RMS(Int)= 0.00005261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005261 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78292 0.00100 -0.00005 0.00253 0.00248 2.78540 R2 1.92539 0.00027 -0.00001 0.00040 0.00039 1.92577 R3 1.92453 0.00020 -0.00003 0.00003 -0.00001 1.92453 R4 2.89089 -0.00040 -0.00023 -0.00259 -0.00283 2.88806 R5 2.91345 0.00132 -0.00020 0.00388 0.00368 2.91713 R6 2.09385 -0.00078 0.00007 -0.00105 -0.00098 2.09287 R7 2.28952 0.00024 0.00004 0.00108 0.00112 2.29064 R8 2.56256 -0.00360 0.00013 -0.00323 -0.00310 2.55946 R9 1.84430 0.00061 0.00001 0.00055 0.00056 1.84486 R10 2.91354 -0.00092 -0.00019 -0.00385 -0.00404 2.90950 R11 2.07257 -0.00020 -0.00002 -0.00094 -0.00096 2.07161 R12 2.06655 -0.00064 -0.00005 -0.00197 -0.00201 2.06453 R13 2.87960 0.00051 0.00003 0.00136 0.00138 2.88098 R14 2.06812 0.00008 -0.00002 -0.00000 -0.00002 2.06809 R15 2.07195 0.00104 0.00026 0.00487 0.00514 2.07708 R16 2.32168 -0.00170 0.00008 -0.00096 -0.00088 2.32080 R17 2.58657 0.00043 -0.00008 0.00121 0.00113 2.58770 R18 2.74166 -0.00013 -0.00004 0.00228 0.00224 2.74391 R19 1.91741 0.00119 0.00005 0.00225 0.00231 1.91972 R20 2.91878 0.00133 0.00016 0.00009 0.00025 2.91903 R21 2.93153 -0.00365 0.00015 -0.00453 -0.00438 2.92715 R22 2.08352 -0.00073 0.00013 -0.00077 -0.00064 2.08289 R23 2.32554 -0.00211 0.00021 -0.00007 0.00015 2.32568 R24 2.55959 0.00401 -0.00014 0.00096 0.00083 2.56042 R25 3.51955 -0.00324 0.00003 -0.00310 -0.00306 3.51649 R26 2.05686 0.00057 -0.00001 0.00054 0.00053 2.05738 R27 2.06395 0.00045 -0.00015 0.00018 0.00003 2.06398 R28 3.91686 -0.00133 -0.00033 0.00151 0.00118 3.91804 R29 2.73095 0.00163 -0.00001 0.00325 0.00323 2.73419 R30 1.91863 -0.00104 0.00010 -0.00182 -0.00172 1.91691 R31 2.87872 0.00452 0.00020 0.00451 0.00471 2.88342 R32 2.06919 -0.00017 0.00003 0.00008 0.00011 2.06930 R33 2.06911 -0.00007 0.00001 -0.00046 -0.00045 2.06867 R34 2.28270 0.00039 -0.00014 -0.00029 -0.00044 2.28227 R35 2.55630 0.00002 0.00013 -0.00162 -0.00149 2.55482 R36 1.84902 0.00215 0.00007 0.00232 0.00239 1.85140 R37 2.74059 0.00017 -0.00003 0.00081 0.00078 2.74137 R38 2.56319 0.00029 -0.00003 0.00007 0.00004 2.56323 R39 1.93137 -0.00122 0.00007 -0.00151 -0.00144 1.92993 R40 2.87922 0.00016 0.00002 0.00094 0.00096 2.88018 R41 2.07634 -0.00021 0.00002 -0.00019 -0.00016 2.07618 R42 2.05927 -0.00031 0.00001 -0.00056 -0.00054 2.05873 R43 2.28004 0.00114 -0.00006 0.00094 0.00088 2.28092 R44 2.56997 -0.00292 0.00019 -0.00232 -0.00213 2.56784 R45 1.84308 0.00065 0.00004 0.00091 0.00095 1.84403 R46 2.32164 0.00365 0.00010 0.00206 0.00216 2.32380 R47 2.94529 -0.00336 0.00015 -0.00101 -0.00086 2.94443 R48 2.77374 -0.00427 0.00020 -0.00238 -0.00218 2.77156 R49 2.88340 -0.00149 -0.00040 0.00212 0.00172 2.88512 R50 2.07113 0.00014 -0.00002 0.00042 0.00040 2.07153 R51 2.57488 0.00002 0.00004 0.00225 0.00229 2.57717 R52 1.91014 0.00028 0.00002 0.00050 0.00052 1.91066 R53 3.50101 -0.00090 -0.00005 -0.00216 -0.00221 3.49880 R54 2.06078 -0.00053 0.00004 -0.00055 -0.00051 2.06027 R55 2.06642 -0.00037 0.00010 -0.00058 -0.00049 2.06593 R56 2.90670 -0.00052 0.00010 -0.00061 -0.00051 2.90619 R57 2.76368 0.00005 -0.00012 -0.00032 -0.00043 2.76325 R58 2.89982 0.00059 -0.00000 0.00152 0.00152 2.90134 R59 2.08259 -0.00031 0.00007 -0.00017 -0.00010 2.08249 R60 2.28883 0.00115 -0.00005 0.00090 0.00085 2.28969 R61 2.56116 -0.00164 0.00016 -0.00134 -0.00118 2.55997 R62 1.84503 0.00043 0.00005 0.00073 0.00078 1.84582 R63 1.92614 -0.00001 -0.00000 -0.00005 -0.00006 1.92608 R64 1.92927 -0.00008 0.00000 -0.00008 -0.00008 1.92919 R65 2.90826 -0.00050 0.00000 -0.00196 -0.00196 2.90630 R66 2.06735 -0.00003 -0.00002 -0.00018 -0.00021 2.06714 R67 2.07210 0.00004 -0.00001 0.00008 0.00007 2.07217 R68 2.86460 0.00181 -0.00006 0.00333 0.00327 2.86786 R69 2.07300 0.00028 -0.00002 0.00047 0.00045 2.07344 R70 2.06848 0.00032 0.00003 0.00103 0.00106 2.06954 R71 2.33618 -0.00314 -0.00001 -0.00283 -0.00283 2.33334 A1 1.89882 -0.00019 0.00004 -0.00073 -0.00069 1.89813 A2 1.90412 0.00005 0.00007 -0.00007 -0.00000 1.90412 A3 1.86941 -0.00005 0.00007 -0.00096 -0.00089 1.86852 A4 1.82500 0.00208 0.00025 0.00984 0.01017 1.83517 A5 1.91425 0.00084 -0.00002 0.00891 0.00891 1.92316 A6 1.95900 -0.00045 -0.00012 0.00261 0.00245 1.96145 A7 2.04206 -0.00291 -0.00042 -0.01449 -0.01497 2.02709 A8 1.83082 -0.00102 0.00017 -0.01470 -0.01455 1.81627 A9 1.89260 0.00133 0.00014 0.00701 0.00697 1.89957 A10 2.14134 0.00015 0.00022 0.00154 0.00170 2.14303 A11 2.00591 -0.00038 -0.00057 -0.00539 -0.00603 1.99989 A12 2.13587 0.00024 0.00044 0.00401 0.00440 2.14027 A13 1.83931 0.00118 -0.00023 0.00329 0.00307 1.84237 A14 2.00384 -0.00527 -0.00037 -0.02081 -0.02133 1.98252 A15 1.86645 0.00136 -0.00011 0.01483 0.01482 1.88127 A16 1.92194 0.00291 0.00039 0.00516 0.00504 1.92698 A17 1.86962 0.00317 -0.00004 0.02218 0.02234 1.89196 A18 1.94237 -0.00092 0.00028 -0.01820 -0.01806 1.92431 A19 1.85079 -0.00081 -0.00018 0.00059 0.00046 1.85125 A20 1.93062 0.00110 -0.00009 0.00319 0.00311 1.93373 A21 1.91251 0.00005 -0.00011 -0.00025 -0.00037 1.91215 A22 1.93938 -0.00101 0.00012 -0.00378 -0.00366 1.93572 A23 1.85894 -0.00019 -0.00003 0.00125 0.00122 1.86016 A24 1.93123 0.00011 0.00004 0.00230 0.00235 1.93357 A25 1.88889 -0.00005 0.00005 -0.00264 -0.00260 1.88629 A26 2.14009 -0.00078 -0.00007 -0.00457 -0.00464 2.13545 A27 2.00804 0.00104 0.00011 0.00292 0.00303 2.01107 A28 2.13352 -0.00026 -0.00002 0.00130 0.00127 2.13479 A29 2.11194 0.00040 -0.00037 0.00478 0.00437 2.11631 A30 2.09874 0.00086 -0.00016 0.00418 0.00397 2.10271 A31 1.98653 -0.00105 -0.00073 -0.00632 -0.00707 1.97946 A32 1.86038 0.00326 0.00030 -0.00027 0.00007 1.86045 A33 1.91368 0.00267 -0.00001 0.00705 0.00701 1.92068 A34 1.89708 -0.00156 0.00006 0.00939 0.00941 1.90650 A35 2.00112 -0.00938 -0.00049 -0.01464 -0.01515 1.98597 A36 1.90075 0.00196 0.00025 -0.00230 -0.00210 1.89865 A37 1.88868 0.00323 -0.00004 0.00192 0.00175 1.89044 A38 2.11016 0.00106 0.00030 -0.00137 -0.00127 2.10889 A39 2.01723 -0.00264 -0.00051 0.00168 0.00097 2.01820 A40 2.15559 0.00159 0.00022 0.00039 0.00041 2.15600 A41 1.96073 -0.00349 0.00070 -0.01670 -0.01601 1.94472 A42 1.87499 0.00609 0.00030 0.00702 0.00734 1.88233 A43 1.93323 -0.00383 -0.00068 0.00135 0.00063 1.93386 A44 1.86439 0.00190 -0.00011 0.00467 0.00459 1.86898 A45 1.90127 0.00047 -0.00057 0.00336 0.00274 1.90401 A46 1.92805 -0.00089 0.00043 0.00051 0.00091 1.92896 A47 1.79865 -0.01218 -0.00095 0.00501 0.00406 1.80270 A48 2.13704 0.00418 0.00044 0.00135 0.00160 2.13865 A49 2.07399 -0.00199 -0.00034 -0.00068 -0.00120 2.07279 A50 2.07180 -0.00217 -0.00015 0.00026 -0.00006 2.07173 A51 1.99027 0.00391 0.00082 0.01223 0.01305 2.00332 A52 1.95419 -0.00087 -0.00014 -0.00434 -0.00449 1.94969 A53 1.87178 -0.00160 0.00011 -0.00293 -0.00282 1.86896 A54 1.86704 -0.00310 -0.00068 -0.00068 -0.00136 1.86568 A55 1.89701 0.00106 0.00011 -0.00352 -0.00341 1.89360 A56 1.88032 0.00058 -0.00026 -0.00145 -0.00173 1.87860 A57 2.15652 -0.00353 -0.00049 -0.00355 -0.00411 2.15240 A58 1.96330 0.00592 0.00076 0.00463 0.00531 1.96861 A59 2.16335 -0.00238 -0.00026 -0.00119 -0.00152 2.16183 A60 1.87897 -0.00078 -0.00055 0.00557 0.00502 1.88400 A61 2.12246 0.00194 -0.00015 0.00359 0.00341 2.12587 A62 2.09197 -0.00070 0.00001 -0.00050 -0.00052 2.09145 A63 2.05904 -0.00126 0.00011 -0.00450 -0.00442 2.05462 A64 1.98603 -0.00022 0.00044 0.00089 0.00132 1.98736 A65 1.91666 0.00014 -0.00012 0.00018 0.00005 1.91671 A66 1.89886 -0.00038 0.00011 -0.00121 -0.00110 1.89775 A67 1.87804 -0.00014 -0.00024 -0.00175 -0.00198 1.87606 A68 1.88678 0.00052 -0.00017 0.00199 0.00182 1.88859 A69 1.89548 0.00010 -0.00004 -0.00009 -0.00013 1.89534 A70 2.19054 -0.00103 0.00004 -0.00291 -0.00289 2.18766 A71 1.94199 0.00024 -0.00002 0.00164 0.00161 1.94360 A72 2.14979 0.00080 -0.00002 0.00167 0.00164 2.15143 A73 1.85192 0.00097 -0.00016 0.00330 0.00314 1.85506 A74 2.16344 0.00414 0.00010 0.00316 0.00322 2.16666 A75 1.99290 -0.00495 0.00038 -0.00320 -0.00285 1.99005 A76 2.12684 0.00081 -0.00049 0.00005 -0.00048 2.12636 A77 1.96530 -0.00090 0.00054 -0.00397 -0.00343 1.96187 A78 1.90004 -0.00187 -0.00101 0.00337 0.00236 1.90240 A79 1.88164 -0.00020 -0.00015 0.00136 0.00120 1.88284 A80 1.93086 0.00286 0.00001 0.00219 0.00220 1.93306 A81 1.85990 -0.00081 0.00021 -0.00507 -0.00486 1.85503 A82 1.92529 0.00093 0.00042 0.00203 0.00245 1.92774 A83 2.14634 -0.00551 0.00030 -0.00286 -0.00257 2.14377 A84 2.05651 0.00235 -0.00014 -0.00075 -0.00091 2.05561 A85 2.07623 0.00320 -0.00021 0.00318 0.00295 2.07918 A86 1.90584 0.01116 0.00056 0.00533 0.00589 1.91173 A87 1.90812 -0.00170 -0.00040 0.00442 0.00403 1.91215 A88 1.93933 -0.00300 -0.00002 -0.00257 -0.00260 1.93673 A89 1.91339 -0.00603 -0.00052 -0.01007 -0.01059 1.90280 A90 1.91863 -0.00176 0.00021 0.00238 0.00258 1.92121 A91 1.87828 0.00100 0.00016 0.00024 0.00039 1.87867 A92 1.80466 -0.02865 -0.00158 -0.01724 -0.01882 1.78584 A93 1.95056 0.00048 0.00019 0.00190 0.00208 1.95264 A94 1.98596 -0.00037 -0.00004 -0.00289 -0.00292 1.98304 A95 1.82516 -0.00014 -0.00015 -0.00123 -0.00138 1.82378 A96 1.93894 -0.00022 0.00007 -0.00034 -0.00027 1.93867 A97 1.86090 0.00008 -0.00000 0.00229 0.00228 1.86318 A98 1.89353 0.00020 -0.00010 0.00056 0.00046 1.89399 A99 2.15551 0.00023 0.00008 0.00175 0.00182 2.15733 A100 1.98976 -0.00067 -0.00007 -0.00259 -0.00268 1.98708 A101 2.13714 0.00046 -0.00000 0.00121 0.00120 2.13834 A102 1.84888 0.00073 -0.00011 0.00286 0.00276 1.85164 A103 1.89418 0.00004 -0.00000 0.00018 0.00018 1.89436 A104 1.90113 -0.00008 -0.00003 -0.00093 -0.00096 1.90017 A105 1.83819 -0.00005 -0.00008 -0.00125 -0.00133 1.83686 A106 1.95427 0.00000 0.00001 -0.00016 -0.00015 1.95412 A107 1.91143 -0.00015 0.00001 -0.00072 -0.00072 1.91071 A108 1.91713 -0.00004 0.00005 -0.00032 -0.00027 1.91686 A109 1.92321 0.00016 -0.00005 0.00101 0.00096 1.92417 A110 1.89248 0.00002 -0.00007 0.00012 0.00005 1.89253 A111 1.86303 0.00001 0.00005 0.00009 0.00015 1.86317 A112 1.93488 0.00025 -0.00011 0.00125 0.00114 1.93602 A113 1.92943 -0.00012 0.00006 -0.00107 -0.00101 1.92842 A114 1.89602 -0.00027 0.00001 -0.00129 -0.00128 1.89474 A115 1.94724 -0.00004 0.00002 -0.00032 -0.00030 1.94694 A116 1.87878 0.00033 -0.00002 0.00391 0.00389 1.88267 A117 1.87506 -0.00017 0.00004 -0.00250 -0.00246 1.87260 A118 2.03479 0.00137 -0.00002 0.00091 0.00076 2.03555 A119 2.12869 -0.00448 0.00021 -0.00356 -0.00348 2.12521 A120 2.11949 0.00313 -0.00017 0.00322 0.00292 2.12241 D1 -0.90529 -0.00057 0.00024 0.00113 0.00139 -0.90389 D2 -3.10851 0.00114 0.00061 0.00726 0.00782 -3.10069 D3 1.06968 -0.00081 0.00053 -0.00945 -0.00891 1.06077 D4 -2.93914 -0.00044 0.00009 0.00272 0.00284 -2.93631 D5 1.14082 0.00128 0.00046 0.00885 0.00927 1.15008 D6 -0.96418 -0.00068 0.00038 -0.00786 -0.00746 -0.97164 D7 1.00737 -0.00059 -0.00129 -0.02475 -0.02605 0.98132 D8 -2.12189 -0.00139 -0.00101 -0.03897 -0.03998 -2.16187 D9 3.12840 0.00026 -0.00138 -0.01484 -0.01632 3.11208 D10 -0.00086 -0.00054 -0.00110 -0.02905 -0.03024 -0.03111 D11 -1.05705 -0.00057 -0.00134 -0.02559 -0.02684 -1.08389 D12 2.09687 -0.00136 -0.00106 -0.03981 -0.04076 2.05611 D13 -2.33717 -0.00225 0.00880 0.03952 0.04827 -2.28890 D14 -0.26589 -0.00050 0.00848 0.06514 0.07352 -0.19236 D15 1.73751 0.00075 0.00838 0.07652 0.08490 1.82241 D16 1.87231 -0.00364 0.00878 0.02960 0.03837 1.91068 D17 -2.33960 -0.00189 0.00845 0.05522 0.06363 -2.27596 D18 -0.33620 -0.00064 0.00836 0.06660 0.07501 -0.26119 D19 -0.19238 -0.00143 0.00872 0.05283 0.06159 -0.13079 D20 1.87890 0.00033 0.00839 0.07846 0.08685 1.96575 D21 -2.40089 0.00157 0.00830 0.08983 0.09823 -2.30266 D22 3.12936 0.00040 -0.00004 0.00626 0.00623 3.13559 D23 0.00005 -0.00039 0.00025 -0.00789 -0.00765 -0.00760 D24 3.07255 0.00052 0.00143 -0.03102 -0.02975 3.04279 D25 1.02819 0.00006 0.00158 -0.03428 -0.03286 0.99533 D26 -1.05839 0.00073 0.00151 -0.02846 -0.02712 -1.08551 D27 1.00304 -0.00021 0.00179 -0.05250 -0.05073 0.95232 D28 -1.04131 -0.00066 0.00194 -0.05576 -0.05384 -1.09515 D29 -3.12789 0.00000 0.00187 -0.04995 -0.04810 3.10720 D30 -1.01267 -0.00058 0.00187 -0.05645 -0.05441 -1.06708 D31 -3.05702 -0.00104 0.00202 -0.05971 -0.05752 -3.11454 D32 1.13958 -0.00037 0.00195 -0.05390 -0.05178 1.08780 D33 -1.58242 -0.00003 0.00071 0.02126 0.02197 -1.56045 D34 1.50087 -0.00017 0.00109 0.01468 0.01578 1.51665 D35 0.49466 0.00052 0.00052 0.02345 0.02396 0.51862 D36 -2.70523 0.00038 0.00090 0.01687 0.01777 -2.68746 D37 2.54380 0.00042 0.00059 0.02224 0.02281 2.56662 D38 -0.65609 0.00027 0.00097 0.01565 0.01662 -0.63946 D39 3.03878 -0.00012 -0.00130 0.00845 0.00715 3.04593 D40 0.35749 -0.00039 0.00229 0.00339 0.00570 0.36319 D41 -0.16087 -0.00028 -0.00091 0.00168 0.00074 -0.16013 D42 -2.84216 -0.00055 0.00267 -0.00338 -0.00070 -2.84286 D43 -2.77366 -0.00355 -0.00408 -0.00602 -0.01013 -2.78379 D44 1.33398 0.00421 -0.00368 0.00779 0.00412 1.33810 D45 -0.72743 -0.00031 -0.00362 -0.00408 -0.00773 -0.73516 D46 -0.06493 -0.00286 -0.00740 0.00110 -0.00630 -0.07123 D47 -2.24048 0.00491 -0.00700 0.01491 0.00795 -2.23253 D48 1.98131 0.00039 -0.00694 0.00305 -0.00390 1.97740 D49 0.10452 -0.00074 -0.00872 -0.01266 -0.02140 0.08312 D50 -3.01558 -0.00140 -0.00991 -0.04752 -0.05743 -3.07301 D51 2.22541 -0.00092 -0.00880 -0.01316 -0.02198 2.20343 D52 -0.89469 -0.00158 -0.00999 -0.04802 -0.05801 -0.95270 D53 -1.93928 -0.00166 -0.00907 -0.02237 -0.03142 -1.97070 D54 1.22381 -0.00232 -0.01026 -0.05722 -0.06745 1.15636 D55 -2.77096 -0.00410 -0.00203 0.06254 0.06051 -2.71045 D56 -0.72559 0.00004 -0.00159 0.06319 0.06157 -0.66402 D57 1.38160 0.00052 -0.00127 0.06901 0.06771 1.44931 D58 1.42074 -0.00394 -0.00210 0.06760 0.06553 1.48627 D59 -2.81707 0.00021 -0.00166 0.06825 0.06659 -2.75048 D60 -0.70989 0.00068 -0.00135 0.07407 0.07273 -0.63715 D61 -0.70435 -0.00257 -0.00201 0.07896 0.07697 -0.62738 D62 1.34102 0.00157 -0.00156 0.07961 0.07803 1.41905 D63 -2.83498 0.00205 -0.00125 0.08543 0.08417 -2.75080 D64 3.12313 -0.00201 0.00225 0.01759 0.01987 -3.14018 D65 -0.04754 -0.00150 0.00045 0.05526 0.05571 0.00817 D66 0.00366 -0.00268 0.00103 -0.01825 -0.01722 -0.01356 D67 3.11617 -0.00217 -0.00078 0.01942 0.01862 3.13479 D68 -2.87334 0.01164 -0.00278 -0.03126 -0.03405 -2.90739 D69 1.35817 0.00500 -0.00346 -0.03342 -0.03687 1.32129 D70 -0.72467 0.00473 -0.00360 -0.03846 -0.04206 -0.76672 D71 1.50650 -0.01572 -0.00786 -0.00027 -0.00813 1.49837 D72 -2.06181 -0.00361 -0.00201 0.03221 0.03020 -2.03161 D73 2.09841 -0.00175 -0.00162 0.02729 0.02570 2.12411 D74 0.03932 -0.00097 -0.00129 0.03334 0.03205 0.07137 D75 1.10883 -0.00412 -0.00018 -0.00540 -0.00560 1.10323 D76 -1.01413 -0.00226 0.00021 -0.01031 -0.01010 -1.02424 D77 -3.07323 -0.00148 0.00054 -0.00427 -0.00375 -3.07697 D78 -2.70623 0.00056 -0.00386 -0.03331 -0.03717 -2.74340 D79 0.44095 -0.00082 -0.00456 -0.01119 -0.01576 0.42519 D80 -0.53579 -0.00024 -0.00400 -0.03114 -0.03513 -0.57092 D81 2.61138 -0.00162 -0.00470 -0.00902 -0.01372 2.59767 D82 1.49001 -0.00066 -0.00460 -0.03497 -0.03957 1.45045 D83 -1.64600 -0.00204 -0.00530 -0.01285 -0.01816 -1.66415 D84 -3.07581 0.00229 0.00073 -0.00788 -0.00717 -3.08298 D85 0.07140 0.00090 0.00002 0.01435 0.01438 0.08578 D86 1.93662 -0.00008 -0.00049 -0.01319 -0.01368 1.92294 D87 -2.24036 -0.00030 -0.00058 -0.01470 -0.01529 -2.25565 D88 -0.16796 -0.00033 -0.00064 -0.01544 -0.01608 -0.18404 D89 -1.05258 0.00017 -0.00008 -0.00179 -0.00187 -1.05444 D90 1.05363 -0.00005 -0.00018 -0.00330 -0.00348 1.05015 D91 3.12603 -0.00008 -0.00023 -0.00404 -0.00426 3.12177 D92 0.07513 0.00036 0.00080 0.00008 0.00088 0.07601 D93 -3.06573 -0.00101 -0.00018 -0.01570 -0.01589 -3.08162 D94 3.06710 0.00015 0.00038 -0.01079 -0.01038 3.05671 D95 -0.07377 -0.00122 -0.00059 -0.02657 -0.02716 -0.10093 D96 -2.41969 -0.00019 -0.00285 -0.03649 -0.03935 -2.45904 D97 0.76542 -0.00055 -0.00304 -0.04655 -0.04960 0.71582 D98 1.73577 -0.00013 -0.00280 -0.03604 -0.03885 1.69692 D99 -1.36231 -0.00049 -0.00300 -0.04610 -0.04910 -1.41141 D100 -0.30835 -0.00044 -0.00254 -0.03605 -0.03860 -0.34694 D101 2.87676 -0.00080 -0.00274 -0.04611 -0.04885 2.82792 D102 3.12506 0.00006 -0.00005 0.00232 0.00228 3.12734 D103 0.02579 -0.00024 -0.00024 -0.00733 -0.00759 0.01820 D104 1.15703 -0.00205 0.00132 -0.02053 -0.01921 1.13781 D105 -2.97831 -0.00036 0.00099 -0.01801 -0.01703 -2.99534 D106 -0.88963 -0.00042 0.00084 -0.01289 -0.01205 -0.90168 D107 -1.98386 -0.00339 0.00038 -0.03595 -0.03555 -2.01941 D108 0.16399 -0.00170 0.00005 -0.03342 -0.03337 0.13062 D109 2.25267 -0.00176 -0.00010 -0.02830 -0.02839 2.22428 D110 -1.48111 0.00115 0.00114 0.00145 0.00259 -1.47852 D111 1.75880 0.00038 0.00203 0.00645 0.00848 1.76728 D112 2.67155 0.00213 0.00205 -0.00170 0.00036 2.67191 D113 -0.37173 0.00136 0.00294 0.00331 0.00624 -0.36549 D114 0.57839 -0.00010 0.00141 -0.00230 -0.00088 0.57751 D115 -2.46489 -0.00087 0.00230 0.00270 0.00501 -2.45988 D116 3.09330 -0.00306 -0.00320 -0.04763 -0.05083 3.04247 D117 0.99997 -0.00143 -0.00267 -0.04125 -0.04392 0.95606 D118 -1.07064 0.00024 -0.00259 -0.04277 -0.04535 -1.11599 D119 -1.02153 -0.00357 -0.00319 -0.04886 -0.05205 -1.07358 D120 -3.11486 -0.00195 -0.00265 -0.04248 -0.04513 3.12320 D121 1.09771 -0.00027 -0.00257 -0.04399 -0.04657 1.05114 D122 1.03195 -0.00223 -0.00267 -0.05251 -0.05517 0.97678 D123 -1.06137 -0.00061 -0.00213 -0.04612 -0.04825 -1.10963 D124 -3.13199 0.00106 -0.00205 -0.04764 -0.04969 3.10151 D125 -3.02019 -0.00051 0.00010 -0.01606 -0.01593 -3.03611 D126 0.09909 0.00084 0.00089 0.01247 0.01333 0.11243 D127 0.02204 0.00022 -0.00079 -0.02134 -0.02210 -0.00006 D128 3.14131 0.00156 0.00000 0.00720 0.00716 -3.13471 D129 -2.96626 0.00019 0.00104 -0.06569 -0.06463 -3.03090 D130 -0.87618 0.00128 0.00058 -0.06313 -0.06257 -0.93875 D131 1.18517 -0.00219 0.00058 -0.06748 -0.06690 1.11827 D132 0.50352 -0.00074 -0.00419 -0.06917 -0.07336 0.43016 D133 -2.67953 -0.00038 -0.00332 -0.05954 -0.06286 -2.74239 D134 2.71706 -0.00094 -0.00396 -0.07043 -0.07439 2.64267 D135 -0.46598 -0.00059 -0.00309 -0.06079 -0.06389 -0.52987 D136 -1.50294 -0.00098 -0.00419 -0.07207 -0.07626 -1.57919 D137 1.59720 -0.00063 -0.00333 -0.06244 -0.06576 1.53144 D138 -0.87133 -0.00007 0.00037 0.00346 0.00383 -0.86751 D139 1.12139 -0.00015 0.00026 0.00160 0.00185 1.12324 D140 -3.11015 0.00022 0.00021 0.00609 0.00630 -3.10384 D141 -1.11743 0.00014 0.00010 0.00423 0.00433 -1.11310 D142 1.11306 0.00004 0.00029 0.00425 0.00454 1.11759 D143 3.10577 -0.00003 0.00017 0.00239 0.00256 3.10834 D144 3.04651 -0.00017 0.00078 -0.01094 -0.01016 3.03636 D145 0.90780 -0.00027 0.00083 -0.01161 -0.01078 0.89702 D146 -1.13297 -0.00017 0.00073 -0.01111 -0.01038 -1.14335 D147 -1.01708 -0.00001 0.00107 -0.01100 -0.00993 -1.02701 D148 3.12739 -0.00011 0.00112 -0.01167 -0.01055 3.11684 D149 1.08663 -0.00001 0.00102 -0.01118 -0.01015 1.07647 D150 1.02304 0.00009 0.00105 -0.00809 -0.00704 1.01600 D151 -1.11568 -0.00001 0.00110 -0.00876 -0.00766 -1.12334 D152 3.12674 0.00009 0.00100 -0.00826 -0.00726 3.11948 D153 -3.09205 -0.00020 -0.00014 -0.00382 -0.00396 -3.09601 D154 0.00858 0.00015 0.00071 0.00571 0.00642 0.01501 D155 2.98629 0.00009 0.00049 -0.01490 -0.01441 2.97188 D156 -1.12811 0.00013 0.00047 -0.01518 -0.01471 -1.14282 D157 0.92525 -0.00030 0.00057 -0.01961 -0.01904 0.90620 D158 -1.16489 0.00002 0.00047 -0.01522 -0.01475 -1.17964 D159 1.00390 0.00006 0.00046 -0.01550 -0.01505 0.98885 D160 3.05725 -0.00037 0.00055 -0.01993 -0.01938 3.03787 D161 0.86832 0.00013 0.00047 -0.01447 -0.01401 0.85431 D162 3.03711 0.00017 0.00045 -0.01476 -0.01431 3.02280 D163 -1.19273 -0.00026 0.00055 -0.01919 -0.01864 -1.21137 D164 2.15996 0.00084 0.00354 0.04877 0.05233 2.21230 D165 -0.95944 -0.00039 0.00274 0.02050 0.02321 -0.93623 D166 0.00135 0.00084 0.00353 0.04948 0.05303 0.05439 D167 -3.11805 -0.00039 0.00274 0.02120 0.02391 -3.09414 D168 -2.05173 0.00086 0.00348 0.05030 0.05381 -1.99792 D169 1.11206 -0.00037 0.00269 0.02202 0.02469 1.13675 Item Value Threshold Converged? Maximum Force 0.028648 0.002500 NO RMS Force 0.002693 0.001667 NO Maximum Displacement 0.749787 0.010000 NO RMS Displacement 0.182306 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.466154 4.058746 2.053080 2 6 0 -7.677470 2.697620 1.528417 3 6 0 -8.129044 1.871285 2.732137 4 8 0 -9.091326 2.166817 3.407410 5 8 0 -7.368092 0.779408 2.983483 6 6 0 -6.408148 2.203678 0.801930 7 6 0 -6.687071 1.610078 -0.591029 8 6 0 -5.383784 1.272183 -1.306240 9 8 0 -4.794605 2.082634 -2.016378 10 7 0 -4.876130 0.029047 -1.037867 11 6 0 -3.706529 -0.473925 -1.736003 12 6 0 -3.733623 -2.011569 -1.591197 13 8 0 -4.682159 -2.577345 -1.048246 14 6 0 -2.424889 0.184657 -1.167668 15 16 0 -1.047816 0.183513 -2.419232 16 7 0 -2.668567 -2.668157 -2.111144 17 6 0 -2.541536 -4.108524 -2.059817 18 6 0 -1.357935 -4.617476 -1.242351 19 8 0 -0.861679 -5.707068 -1.400822 20 8 0 -0.950152 -3.733131 -0.304578 21 7 0 3.521120 -2.116686 2.013809 22 6 0 4.012249 -3.306424 2.682962 23 6 0 5.482330 -3.603851 2.412101 24 8 0 5.952482 -4.702302 2.241103 25 8 0 6.227809 -2.467839 2.425784 26 6 0 2.640356 -2.187465 0.984697 27 8 0 2.129077 -3.231774 0.584469 28 6 0 2.299471 -0.807951 0.345567 29 7 0 3.460134 -0.191228 -0.305248 30 6 0 1.155049 -0.989886 -0.648483 31 16 0 0.623170 0.663611 -1.289610 32 6 0 6.712131 3.428441 -0.794892 33 6 0 6.723466 4.957872 -0.634245 34 8 0 7.737035 5.620681 -0.596081 35 8 0 5.488553 5.511721 -0.576007 36 7 0 7.958350 2.822301 -0.328304 37 6 0 5.493864 2.751291 -0.151065 38 6 0 5.442507 1.245607 -0.460205 39 6 0 4.376710 0.557342 0.372562 40 8 0 4.346903 0.664604 1.602284 41 1 0 -8.301221 4.347489 2.560826 42 1 0 -7.353477 4.702996 1.272430 43 1 0 -8.533982 2.643735 0.828389 44 1 0 -7.764970 0.359058 3.770171 45 1 0 -5.734655 3.060617 0.684380 46 1 0 -5.872069 1.480410 1.420853 47 1 0 -7.199402 2.353092 -1.210005 48 1 0 -7.332837 0.723677 -0.517551 49 1 0 -5.476928 -0.705611 -0.675498 50 1 0 -3.783240 -0.216697 -2.805035 51 1 0 -2.654729 1.225487 -0.945949 52 1 0 -2.089260 -0.333643 -0.266754 53 1 0 -1.928740 -2.129130 -2.548281 54 1 0 -2.447297 -4.542752 -3.060640 55 1 0 -3.463350 -4.497008 -1.615197 56 1 0 -0.159685 -4.105792 0.138297 57 1 0 3.943578 -1.209128 2.215981 58 1 0 3.891858 -3.199097 3.769727 59 1 0 3.425084 -4.162018 2.351210 60 1 0 7.149082 -2.743041 2.259226 61 1 0 2.001810 -0.127751 1.152041 62 1 0 3.525572 -0.256312 -1.312106 63 1 0 0.310578 -1.466028 -0.149683 64 1 0 1.456372 -1.634889 -1.478158 65 1 0 6.668069 3.265802 -1.883941 66 1 0 5.627174 6.476835 -0.517638 67 1 0 8.739821 3.322553 -0.750088 68 1 0 8.047721 2.982518 0.675959 69 1 0 4.579009 3.240403 -0.498037 70 1 0 5.528267 2.880837 0.937256 71 1 0 5.285576 1.078965 -1.533283 72 1 0 6.409949 0.803145 -0.200129 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0746083 0.0293463 0.0245501 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4948.0425742771 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07217897 A.U. after 12 cycles Convg = 0.9558D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.024973285 RMS 0.002679319 Step number 18 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.37D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.92200 0.00121 0.00206 0.00230 0.00231 Eigenvalues --- 0.00254 0.00319 0.00628 0.00700 0.00734 Eigenvalues --- 0.00741 0.00929 0.01296 0.01387 0.01419 Eigenvalues --- 0.01430 0.01442 0.01469 0.01600 0.01712 Eigenvalues --- 0.01758 0.01850 0.01926 0.02015 0.02048 Eigenvalues --- 0.02067 0.02109 0.02136 0.02238 0.02253 Eigenvalues --- 0.02304 0.02458 0.02501 0.02715 0.02844 Eigenvalues --- 0.02967 0.03056 0.03408 0.03489 0.03749 Eigenvalues --- 0.03970 0.03978 0.03980 0.04078 0.04343 Eigenvalues --- 0.04383 0.04433 0.04496 0.04549 0.04570 Eigenvalues --- 0.04650 0.04657 0.04742 0.04757 0.04854 Eigenvalues --- 0.05038 0.05150 0.05222 0.05312 0.05423 Eigenvalues --- 0.05474 0.05560 0.05585 0.05663 0.05781 Eigenvalues --- 0.06504 0.06920 0.07000 0.07071 0.07199 Eigenvalues --- 0.07362 0.07772 0.08149 0.08213 0.08678 Eigenvalues --- 0.09376 0.09449 0.10478 0.10630 0.10923 Eigenvalues --- 0.11104 0.11523 0.12089 0.12752 0.12777 Eigenvalues --- 0.12861 0.13534 0.13776 0.14004 0.14606 Eigenvalues --- 0.14963 0.15794 0.15943 0.15999 0.15999 Eigenvalues --- 0.16001 0.16002 0.16008 0.16014 0.16021 Eigenvalues --- 0.16502 0.17242 0.18182 0.18385 0.18543 Eigenvalues --- 0.19071 0.19178 0.19538 0.19632 0.20408 Eigenvalues --- 0.21634 0.21906 0.21984 0.22056 0.22075 Eigenvalues --- 0.22214 0.22370 0.22675 0.23359 0.23679 Eigenvalues --- 0.23878 0.24564 0.24697 0.24905 0.24951 Eigenvalues --- 0.24978 0.24986 0.24997 0.24998 0.25012 Eigenvalues --- 0.25015 0.25086 0.25137 0.25199 0.25226 Eigenvalues --- 0.26179 0.26519 0.26857 0.27030 0.27115 Eigenvalues --- 0.27142 0.27766 0.27795 0.28693 0.32929 Eigenvalues --- 0.34115 0.34168 0.34209 0.34222 0.34255 Eigenvalues --- 0.34263 0.34298 0.34301 0.34306 0.34339 Eigenvalues --- 0.34357 0.34366 0.34376 0.34410 0.34455 Eigenvalues --- 0.34461 0.34468 0.34526 0.34645 0.34687 Eigenvalues --- 0.35299 0.35477 0.35784 0.36559 0.37351 Eigenvalues --- 0.37759 0.38212 0.38264 0.38474 0.38699 Eigenvalues --- 0.43248 0.43932 0.43935 0.43994 0.44002 Eigenvalues --- 0.45119 0.46483 0.46716 0.51757 0.60312 Eigenvalues --- 0.60866 0.61194 0.62417 0.64644 0.66080 Eigenvalues --- 0.66811 0.67003 0.70585 0.76636 0.76907 Eigenvalues --- 0.76911 0.80508 0.89789 0.91911 0.92102 Eigenvalues --- 0.92337 0.93396 0.93499 0.93947 0.94085 Eigenvalues --- 0.94176 0.94403 0.98717 1.02441 4.84874 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.921995 Eigenvector: 1 R1 0.00312 R2 0.00031 R3 0.00697 R4 0.08265 R5 0.05231 R6 -0.01134 R7 -0.02212 R8 0.05733 R9 -0.00148 R10 0.07764 R11 0.00933 R12 0.03258 R13 -0.01317 R14 0.00890 R15 -0.11056 R16 -0.00041 R17 -0.00854 R18 -0.02946 R19 -0.01692 R20 0.01277 R21 -0.05888 R22 -0.00416 R23 -0.02537 R24 0.03292 R25 -0.01889 R26 0.00383 R27 0.02318 R28 -0.11815 R29 -0.02343 R30 0.01430 R31 0.01289 R32 -0.00677 R33 0.00567 R34 0.00934 R35 0.05519 R36 -0.00764 R37 -0.02609 R38 -0.01557 R39 0.03422 R40 -0.02229 R41 -0.00204 R42 0.00603 R43 -0.00481 R44 0.05299 R45 -0.00955 R46 -0.00466 R47 -0.04149 R48 0.00916 R49 -0.08607 R50 -0.00379 R51 -0.04887 R52 -0.00412 R53 -0.02616 R54 -0.01514 R55 0.00259 R56 -0.00586 R57 0.00541 R58 -0.00194 R59 -0.01232 R60 -0.00904 R61 0.04064 R62 -0.00973 R63 0.00090 R64 -0.00203 R65 0.03085 R66 0.00159 R67 -0.00198 R68 -0.03420 R69 0.00009 R70 -0.01010 R71 0.03636 A1 -0.01073 A2 0.01553 A3 -0.00710 A4 -0.15368 A5 -0.06952 A6 0.03591 A7 0.28156 A8 0.00306 A9 -0.08788 A10 -0.09152 A11 0.19629 A12 -0.10452 A13 -0.00143 A14 0.30682 A15 -0.08013 A16 -0.14458 A17 -0.18323 A18 0.02796 A19 0.05241 A20 -0.06015 A21 0.01194 A22 0.04558 A23 -0.00141 A24 0.00855 A25 -0.00502 A26 0.05952 A27 -0.03127 A28 -0.02798 A29 -0.01877 A30 -0.03877 A31 0.06009 A32 0.01045 A33 0.02139 A34 0.00891 A35 0.00531 A36 0.01020 A37 -0.05457 A38 -0.02091 A39 0.09513 A40 -0.07350 A41 -0.19370 A42 0.07170 A43 0.00396 A44 -0.00759 A45 0.12486 A46 -0.00150 A47 0.00622 A48 -0.07473 A49 0.11040 A50 -0.03583 A51 0.07749 A52 -0.04227 A53 -0.00294 A54 0.01665 A55 -0.06533 A56 0.01166 A57 0.01413 A58 0.00482 A59 -0.01934 A60 0.03655 A61 -0.01118 A62 -0.00451 A63 0.01794 A64 0.02086 A65 -0.01541 A66 0.00359 A67 -0.00438 A68 -0.01311 A69 0.00821 A70 0.01575 A71 -0.01234 A72 -0.00224 A73 -0.00756 A74 0.05514 A75 -0.05169 A76 -0.00391 A77 -0.01930 A78 0.00999 A79 -0.02470 A80 -0.00978 A81 0.02591 A82 0.01827 A83 -0.02726 A84 0.01827 A85 0.00988 A86 0.04592 A87 -0.01655 A88 -0.00692 A89 -0.00682 A90 -0.03356 A91 0.01703 A92 -0.13194 A93 0.00620 A94 0.00852 A95 -0.01387 A96 -0.00664 A97 0.00078 A98 0.00419 A99 -0.01852 A100 -0.00280 A101 0.02308 A102 -0.00595 A103 -0.00304 A104 0.00910 A105 0.00170 A106 0.01436 A107 -0.00545 A108 -0.00465 A109 -0.00318 A110 -0.00561 A111 0.00401 A112 -0.02158 A113 0.00930 A114 0.01194 A115 0.00480 A116 -0.00430 A117 0.00058 A118 0.02716 A119 -0.04570 A120 0.01838 D1 0.07941 D2 -0.12335 D3 0.01385 D4 0.08528 D5 -0.11748 D6 0.01972 D7 -0.03483 D8 0.13073 D9 -0.06222 D10 0.10334 D11 -0.01030 D12 0.15526 D13 0.17586 D14 0.08168 D15 0.02198 D16 0.23483 D17 0.14066 D18 0.08096 D19 0.11647 D20 0.02230 D21 -0.03740 D22 -0.08879 D23 0.07649 D24 -0.03807 D25 -0.00779 D26 -0.03747 D27 -0.00417 D28 0.02611 D29 -0.00358 D30 0.02213 D31 0.05241 D32 0.02273 D33 0.01517 D34 0.01854 D35 -0.00454 D36 -0.00116 D37 -0.00680 D38 -0.00343 D39 0.02090 D40 -0.00077 D41 0.02784 D42 0.00618 D43 0.00927 D44 -0.01681 D45 0.03161 D46 0.00699 D47 -0.01909 D48 0.02933 D49 0.05479 D50 0.10774 D51 0.09225 D52 0.14521 D53 0.03342 D54 0.08637 D55 0.06947 D56 -0.00552 D57 0.04075 D58 0.03727 D59 -0.03772 D60 0.00855 D61 0.05980 D62 -0.01518 D63 0.03109 D64 0.00915 D65 0.03702 D66 0.06424 D67 0.09211 D68 0.03947 D69 0.06460 D70 0.00201 D71 0.01587 D72 0.09155 D73 0.04416 D74 0.05530 D75 0.06424 D76 0.01685 D77 0.02799 D78 0.00558 D79 0.02179 D80 0.01665 D81 0.03286 D82 0.00627 D83 0.02248 D84 -0.05390 D85 -0.03820 D86 0.00856 D87 0.00591 D88 0.00901 D89 -0.00938 D90 -0.01203 D91 -0.00893 D92 0.03928 D93 0.00685 D94 0.05490 D95 0.02247 D96 0.00936 D97 -0.02899 D98 0.01858 D99 -0.01976 D100 0.01811 D101 -0.02023 D102 0.02085 D103 -0.01697 D104 0.04212 D105 0.02365 D106 0.03690 D107 0.01115 D108 -0.00732 D109 0.00593 D110 0.05600 D111 0.04538 D112 0.06385 D113 0.05323 D114 0.03155 D115 0.02093 D116 0.02208 D117 0.01253 D118 0.00621 D119 -0.00199 D120 -0.01154 D121 -0.01786 D122 0.03531 D123 0.02576 D124 0.01944 D125 0.01387 D126 0.03960 D127 0.02507 D128 0.05080 D129 -0.01779 D130 -0.01451 D131 -0.01747 D132 -0.03633 D133 0.02693 D134 -0.03314 D135 0.03012 D136 -0.03236 D137 0.03090 D138 0.00562 D139 0.01077 D140 -0.00542 D141 -0.00028 D142 -0.00730 D143 -0.00216 D144 -0.00327 D145 -0.00511 D146 -0.00409 D147 0.00653 D148 0.00469 D149 0.00571 D150 0.00621 D151 0.00436 D152 0.00538 D153 -0.02953 D154 0.03213 D155 -0.00258 D156 -0.00512 D157 0.00800 D158 -0.00191 D159 -0.00444 D160 0.00868 D161 -0.00210 D162 -0.00464 D163 0.00848 D164 0.02117 D165 -0.00479 D166 0.02139 D167 -0.00457 D168 0.02059 D169 -0.00537 Cosine: -0.004 < 0.490 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.95263 -0.10315 0.33882 -0.37771 0.09527 DIIS coeff's: 0.07391 0.02023 Cosine: 0.927 > 0.560 Length: 0.862 GDIIS step was calculated using 7 of the last 18 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.09234270 RMS(Int)= 0.00159253 Iteration 2 RMS(Cart)= 0.00290176 RMS(Int)= 0.00008167 Iteration 3 RMS(Cart)= 0.00000408 RMS(Int)= 0.00008164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008164 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78540 -0.00080 -0.00038 0.00056 0.00018 2.78558 R2 1.92577 0.00013 -0.00002 0.00057 0.00055 1.92633 R3 1.92453 0.00024 -0.00005 0.00040 0.00035 1.92488 R4 2.88806 0.00166 -0.00022 0.00165 0.00144 2.88950 R5 2.91713 0.00103 -0.00090 0.00876 0.00786 2.92498 R6 2.09287 -0.00046 0.00006 -0.00160 -0.00154 2.09133 R7 2.29064 -0.00066 -0.00014 0.00049 0.00035 2.29100 R8 2.55946 -0.00229 0.00079 -0.00631 -0.00552 2.55394 R9 1.84486 0.00038 -0.00004 0.00005 0.00001 1.84488 R10 2.90950 0.00063 -0.00007 0.00071 0.00064 2.91014 R11 2.07161 -0.00026 0.00003 -0.00145 -0.00142 2.07019 R12 2.06453 -0.00024 0.00010 -0.00198 -0.00188 2.06265 R13 2.88098 0.00002 -0.00015 0.00041 0.00026 2.88124 R14 2.06809 0.00024 -0.00003 0.00070 0.00066 2.06875 R15 2.07708 -0.00071 -0.00005 0.00110 0.00105 2.07814 R16 2.32080 -0.00120 0.00014 -0.00118 -0.00104 2.31975 R17 2.58770 -0.00061 -0.00042 -0.00049 -0.00091 2.58679 R18 2.74391 -0.00168 -0.00061 -0.00239 -0.00300 2.74091 R19 1.91972 0.00033 -0.00037 0.00249 0.00212 1.92184 R20 2.91903 -0.00062 0.00001 0.00019 0.00020 2.91923 R21 2.92715 -0.00251 0.00008 0.00263 0.00271 2.92986 R22 2.08289 -0.00066 0.00027 -0.00129 -0.00101 2.08188 R23 2.32568 -0.00234 0.00010 -0.00071 -0.00061 2.32507 R24 2.56042 0.00290 -0.00005 -0.00098 -0.00103 2.55939 R25 3.51649 -0.00331 0.00011 -0.00533 -0.00522 3.51127 R26 2.05738 0.00040 0.00002 0.00089 0.00092 2.05830 R27 2.06398 0.00047 -0.00012 0.00079 0.00067 2.06465 R28 3.91804 -0.00145 -0.00130 0.00569 0.00439 3.92243 R29 2.73419 -0.00116 -0.00033 -0.00012 -0.00045 2.73373 R30 1.91691 -0.00024 0.00040 -0.00192 -0.00152 1.91539 R31 2.88342 0.00199 -0.00016 0.00152 0.00136 2.88479 R32 2.06930 -0.00021 -0.00005 -0.00014 -0.00019 2.06911 R33 2.06867 0.00003 0.00014 -0.00035 -0.00020 2.06846 R34 2.28227 0.00132 -0.00015 0.00101 0.00086 2.28312 R35 2.55482 0.00007 0.00071 -0.00523 -0.00452 2.55030 R36 1.85140 0.00001 -0.00026 0.00134 0.00108 1.85248 R37 2.74137 -0.00054 -0.00030 -0.00058 -0.00088 2.74049 R38 2.56323 0.00001 -0.00008 -0.00099 -0.00107 2.56216 R39 1.92993 -0.00036 0.00024 -0.00128 -0.00104 1.92889 R40 2.88018 0.00009 -0.00020 0.00042 0.00022 2.88040 R41 2.07618 -0.00014 0.00003 -0.00035 -0.00032 2.07586 R42 2.05873 -0.00003 0.00006 -0.00007 -0.00001 2.05872 R43 2.28092 0.00053 -0.00012 0.00120 0.00108 2.28200 R44 2.56784 -0.00240 0.00079 -0.00557 -0.00478 2.56306 R45 1.84403 0.00011 -0.00003 0.00006 0.00003 1.84406 R46 2.32380 0.00149 -0.00016 0.00186 0.00170 2.32551 R47 2.94443 -0.00205 -0.00001 -0.00130 -0.00131 2.94312 R48 2.77156 -0.00236 0.00013 -0.00105 -0.00093 2.77063 R49 2.88512 -0.00223 -0.00102 0.00056 -0.00046 2.88466 R50 2.07153 0.00020 -0.00009 0.00086 0.00077 2.07231 R51 2.57717 -0.00106 -0.00020 0.00079 0.00059 2.57776 R52 1.91066 0.00000 -0.00002 0.00008 0.00006 1.91072 R53 3.49880 0.00065 -0.00008 0.00010 0.00002 3.49882 R54 2.06027 -0.00013 0.00021 -0.00119 -0.00098 2.05929 R55 2.06593 -0.00004 0.00018 -0.00021 -0.00003 2.06591 R56 2.90619 -0.00043 0.00014 -0.00205 -0.00191 2.90427 R57 2.76325 -0.00036 -0.00005 -0.00156 -0.00161 2.76164 R58 2.90134 0.00038 -0.00001 0.00198 0.00197 2.90331 R59 2.08249 -0.00017 -0.00000 -0.00011 -0.00012 2.08237 R60 2.28969 0.00030 -0.00012 0.00092 0.00080 2.29048 R61 2.55997 -0.00126 0.00060 -0.00377 -0.00317 2.55680 R62 1.84582 -0.00003 -0.00002 -0.00021 -0.00023 1.84559 R63 1.92608 -0.00003 -0.00001 -0.00007 -0.00008 1.92601 R64 1.92919 -0.00007 -0.00004 -0.00007 -0.00010 1.92908 R65 2.90630 -0.00015 0.00041 -0.00195 -0.00154 2.90476 R66 2.06714 -0.00002 -0.00001 -0.00020 -0.00021 2.06693 R67 2.07217 0.00008 -0.00005 0.00030 0.00025 2.07242 R68 2.86786 0.00065 -0.00041 0.00233 0.00192 2.86978 R69 2.07344 0.00014 -0.00001 0.00039 0.00038 2.07383 R70 2.06954 0.00010 -0.00013 0.00116 0.00104 2.07057 R71 2.33334 -0.00073 0.00009 -0.00177 -0.00168 2.33166 A1 1.89813 -0.00038 0.00004 -0.00295 -0.00292 1.89521 A2 1.90412 -0.00018 0.00034 -0.00140 -0.00106 1.90306 A3 1.86852 0.00012 0.00008 -0.00186 -0.00179 1.86673 A4 1.83517 0.00033 0.00059 0.00762 0.00814 1.84330 A5 1.92316 -0.00021 -0.00031 0.00628 0.00590 1.92906 A6 1.96145 0.00011 -0.00005 -0.00433 -0.00435 1.95710 A7 2.02709 0.00058 -0.00045 0.00668 0.00614 2.03323 A8 1.81627 -0.00085 0.00039 -0.01639 -0.01598 1.80030 A9 1.89957 0.00004 -0.00012 -0.00105 -0.00116 1.89841 A10 2.14303 -0.00060 0.00005 -0.00252 -0.00234 2.14069 A11 1.99989 0.00254 -0.00077 0.00892 0.00828 2.00816 A12 2.14027 -0.00194 0.00008 -0.00638 -0.00617 2.13410 A13 1.84237 0.00093 -0.00007 0.00633 0.00626 1.84864 A14 1.98252 -0.00158 0.00005 -0.01412 -0.01413 1.96839 A15 1.88127 0.00022 -0.00027 0.00759 0.00737 1.88864 A16 1.92698 0.00092 -0.00043 0.00605 0.00538 1.93236 A17 1.89196 0.00118 -0.00064 0.01409 0.01355 1.90550 A18 1.92431 -0.00059 0.00112 -0.01448 -0.01340 1.91091 A19 1.85125 -0.00000 0.00013 0.00284 0.00297 1.85423 A20 1.93373 0.00095 -0.00012 0.00432 0.00421 1.93793 A21 1.91215 0.00047 0.00035 0.00370 0.00405 1.91619 A22 1.93572 -0.00119 -0.00030 -0.00792 -0.00822 1.92749 A23 1.86016 -0.00046 0.00027 -0.00083 -0.00058 1.85958 A24 1.93357 0.00024 -0.00027 0.00434 0.00409 1.93766 A25 1.88629 0.00001 0.00009 -0.00346 -0.00337 1.88292 A26 2.13545 0.00044 0.00079 -0.00216 -0.00137 2.13408 A27 2.01107 0.00046 -0.00012 0.00345 0.00332 2.01439 A28 2.13479 -0.00090 -0.00060 -0.00181 -0.00241 2.13237 A29 2.11631 -0.00117 -0.00124 -0.00008 -0.00136 2.11495 A30 2.10271 0.00104 -0.00123 0.01083 0.00954 2.11225 A31 1.97946 0.00029 0.00028 -0.00443 -0.00420 1.97526 A32 1.86045 0.00601 0.00011 -0.00445 -0.00436 1.85608 A33 1.92068 0.00404 -0.00073 0.00463 0.00382 1.92450 A34 1.90650 -0.00291 -0.00088 0.00699 0.00607 1.91257 A35 1.98597 -0.01428 0.00038 -0.01422 -0.01384 1.97214 A36 1.89865 0.00272 0.00133 -0.00021 0.00113 1.89978 A37 1.89044 0.00454 -0.00024 0.00777 0.00752 1.89796 A38 2.10889 0.00499 0.00034 -0.00050 -0.00020 2.10869 A39 2.01820 -0.00914 -0.00012 0.00250 0.00235 2.02055 A40 2.15600 0.00418 -0.00018 -0.00185 -0.00206 2.15394 A41 1.94472 -0.00339 0.00144 -0.01012 -0.00869 1.93603 A42 1.88233 0.00738 0.00032 0.00991 0.01024 1.89256 A43 1.93386 -0.00476 -0.00092 0.00035 -0.00059 1.93327 A44 1.86898 0.00217 -0.00113 0.00358 0.00248 1.87146 A45 1.90401 -0.00008 -0.00039 0.00078 0.00037 1.90438 A46 1.92896 -0.00104 0.00071 -0.00445 -0.00373 1.92523 A47 1.80270 -0.01321 -0.00116 0.00467 0.00350 1.80620 A48 2.13865 0.00600 -0.00026 0.00087 -0.00018 2.13846 A49 2.07279 -0.00292 0.00035 0.00178 0.00133 2.07412 A50 2.07173 -0.00310 -0.00049 -0.00316 -0.00444 2.06730 A51 2.00332 -0.00407 0.00169 -0.00293 -0.00124 2.00208 A52 1.94969 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1.90280 -0.00385 0.00020 -0.00319 -0.00299 1.89981 A90 1.92121 -0.00283 -0.00041 -0.00143 -0.00184 1.91937 A91 1.87867 0.00086 0.00058 0.00070 0.00128 1.87995 A92 1.78584 -0.02497 -0.00186 -0.00555 -0.00741 1.77843 A93 1.95264 0.00050 0.00036 0.00417 0.00452 1.95716 A94 1.98304 -0.00040 0.00032 -0.00539 -0.00507 1.97797 A95 1.82378 0.00012 -0.00061 0.00127 0.00064 1.82443 A96 1.93867 -0.00027 0.00015 -0.00196 -0.00181 1.93686 A97 1.86318 0.00005 -0.00019 0.00355 0.00336 1.86654 A98 1.89399 0.00004 -0.00013 -0.00100 -0.00113 1.89286 A99 2.15733 0.00048 -0.00034 0.00315 0.00289 2.16022 A100 1.98708 -0.00072 0.00008 -0.00468 -0.00452 1.98256 A101 2.13834 0.00023 0.00019 0.00136 0.00163 2.13997 A102 1.85164 0.00036 -0.00010 0.00257 0.00247 1.85411 A103 1.89436 0.00022 -0.00004 0.00074 0.00069 1.89505 A104 1.90017 -0.00017 0.00006 -0.00203 -0.00196 1.89820 A105 1.83686 -0.00011 0.00011 -0.00299 -0.00289 1.83397 A106 1.95412 -0.00013 0.00025 -0.00089 -0.00064 1.95347 A107 1.91071 -0.00003 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-0.00858 -0.00776 1.14232 D6 -0.97164 -0.00018 0.00126 -0.00873 -0.00747 -0.97911 D7 0.98132 -0.00061 -0.00854 -0.05963 -0.06820 0.91312 D8 -2.16187 -0.00118 -0.00050 -0.04339 -0.04391 -2.20578 D9 3.11208 -0.00027 -0.00874 -0.04171 -0.05045 3.06163 D10 -0.03111 -0.00083 -0.00070 -0.02546 -0.02615 -0.05726 D11 -1.08389 -0.00049 -0.00892 -0.05081 -0.05972 -1.14360 D12 2.05611 -0.00106 -0.00088 -0.03456 -0.03542 2.02069 D13 -2.28890 -0.00112 0.00284 0.04315 0.04598 -2.24292 D14 -0.19236 -0.00048 0.00192 0.05729 0.05919 -0.13317 D15 1.82241 0.00013 0.00167 0.06818 0.06989 1.89230 D16 1.91068 -0.00180 0.00260 0.02362 0.02619 1.93688 D17 -2.27596 -0.00116 0.00167 0.03777 0.03940 -2.23656 D18 -0.26119 -0.00055 0.00142 0.04866 0.05011 -0.21109 D19 -0.13079 -0.00110 0.00248 0.04115 0.04362 -0.08717 D20 1.96575 -0.00046 0.00156 0.05529 0.05683 2.02258 D21 -2.30266 0.00015 0.00131 0.06618 0.06753 -2.23513 D22 3.13559 0.00046 -0.00317 -0.00573 -0.00889 3.12670 D23 -0.00760 -0.00010 0.00483 0.01049 0.01531 0.00771 D24 3.04279 0.00019 0.01038 -0.04370 -0.03339 3.00940 D25 0.99533 -0.00010 0.00989 -0.04751 -0.03770 0.95763 D26 -1.08551 0.00033 0.00974 -0.04067 -0.03101 -1.11652 D27 0.95232 0.00010 0.01109 -0.05411 -0.04302 0.90930 D28 -1.09515 -0.00019 0.01060 -0.05792 -0.04733 -1.14248 D29 3.10720 0.00024 0.01045 -0.05108 -0.04063 3.06656 D30 -1.06708 -0.00024 0.01069 -0.05762 -0.04684 -1.11392 D31 -3.11454 -0.00053 0.01020 -0.06143 -0.05115 3.11749 D32 1.08780 -0.00010 0.01005 -0.05459 -0.04446 1.04334 D33 -1.56045 -0.00019 -0.00112 0.03336 0.03224 -1.52821 D34 1.51665 -0.00026 0.00037 0.02435 0.02472 1.54137 D35 0.51862 0.00062 -0.00059 0.03970 0.03911 0.55774 D36 -2.68746 0.00055 0.00090 0.03069 0.03159 -2.65587 D37 2.56662 0.00049 -0.00047 0.03739 0.03692 2.60354 D38 -0.63946 0.00043 0.00103 0.02838 0.02940 -0.61007 D39 3.04593 -0.00011 -0.00369 0.01524 0.01152 3.05744 D40 0.36319 -0.00057 0.00206 0.00015 0.00222 0.36541 D41 -0.16013 -0.00012 -0.00217 0.00622 0.00404 -0.15609 D42 -2.84286 -0.00058 0.00359 -0.00887 -0.00526 -2.84812 D43 -2.78379 -0.00527 -0.00861 -0.00286 -0.01151 -2.79530 D44 1.33810 0.00592 -0.00871 0.01458 0.00587 1.34396 D45 -0.73516 -0.00028 -0.00748 -0.00194 -0.00944 -0.74460 D46 -0.07123 -0.00463 -0.01447 0.01490 0.00044 -0.07079 D47 -2.23253 0.00657 -0.01457 0.03235 0.01781 -2.21471 D48 1.97740 0.00037 -0.01333 0.01583 0.00251 1.97991 D49 0.08312 -0.00200 -0.01623 -0.03838 -0.05464 0.02848 D50 -3.07301 0.00014 -0.01760 -0.02725 -0.04488 -3.11789 D51 2.20343 -0.00156 -0.01683 -0.04448 -0.06129 2.14214 D52 -0.95270 0.00057 -0.01821 -0.03335 -0.05152 -1.00423 D53 -1.97070 -0.00323 -0.01590 -0.04409 -0.05999 -2.03069 D54 1.15636 -0.00110 -0.01728 -0.03296 -0.05023 1.10613 D55 -2.71045 -0.00492 -0.00061 0.00570 0.00510 -2.70535 D56 -0.66402 0.00028 -0.00097 0.01035 0.00937 -0.65465 D57 1.44931 0.00083 -0.00044 0.01142 0.01097 1.46027 D58 1.48627 -0.00595 -0.00048 0.01761 0.01714 1.50342 D59 -2.75048 -0.00074 -0.00084 0.02227 0.02141 -2.72907 D60 -0.63715 -0.00020 -0.00031 0.02333 0.02301 -0.61414 D61 -0.62738 -0.00334 -0.00223 0.02161 0.01941 -0.60797 D62 1.41905 0.00186 -0.00259 0.02626 0.02368 1.44273 D63 -2.75080 0.00241 -0.00206 0.02733 0.02528 -2.72553 D64 -3.14018 -0.00614 0.00595 -0.06347 -0.05760 3.08540 D65 0.00817 -0.00438 -0.00186 0.02616 0.02439 0.03256 D66 -0.01356 -0.00393 0.00454 -0.05198 -0.04754 -0.06110 D67 3.13479 -0.00218 -0.00328 0.03765 0.03445 -3.11395 D68 -2.90739 0.01444 0.00760 -0.04210 -0.03450 -2.94189 D69 1.32129 0.00609 0.00711 -0.05064 -0.04353 1.27776 D70 -0.76672 0.00613 0.00711 -0.04782 -0.04070 -0.80743 D71 1.49837 -0.01225 -0.01157 0.00375 -0.00782 1.49055 D72 -2.03161 -0.00297 -0.00413 0.04173 0.03752 -1.99409 D73 2.12411 -0.00030 -0.00407 0.04351 0.03936 2.16347 D74 0.07137 -0.00131 -0.00378 0.04216 0.03831 0.10968 D75 1.10323 -0.00472 0.00361 -0.04783 -0.04414 1.05908 D76 -1.02424 -0.00205 0.00367 -0.04605 -0.04230 -1.06654 D77 -3.07697 -0.00306 0.00396 -0.04740 -0.04336 -3.12033 D78 -2.74340 0.00097 -0.00571 -0.01624 -0.02198 -2.76538 D79 0.42519 -0.00202 -0.00695 -0.05362 -0.06053 0.36466 D80 -0.57092 -0.00028 -0.00540 -0.02025 -0.02569 -0.59661 D81 2.59767 -0.00327 -0.00664 -0.05763 -0.06424 2.53343 D82 1.45045 0.00072 -0.00652 -0.01775 -0.02430 1.42614 D83 -1.66415 -0.00228 -0.00775 -0.05513 -0.06285 -1.72700 D84 -3.08298 0.00331 -0.00268 0.04530 0.04272 -3.04026 D85 0.08578 0.00034 -0.00393 0.00786 0.00384 0.08962 D86 1.92294 -0.00016 0.00052 -0.01850 -0.01797 1.90497 D87 -2.25565 -0.00009 0.00021 -0.01914 -0.01893 -2.27458 D88 -0.18404 -0.00021 0.00047 -0.02164 -0.02117 -0.20521 D89 -1.05444 -0.00014 -0.00019 -0.01084 -0.01104 -1.06548 D90 1.05015 -0.00007 -0.00050 -0.01148 -0.01199 1.03816 D91 3.12177 -0.00020 -0.00025 -0.01399 -0.01424 3.10753 D92 0.07601 0.00051 0.00374 0.01341 0.01714 0.09316 D93 -3.08162 -0.00012 0.00064 0.00002 0.00068 -3.08094 D94 3.05671 0.00048 0.00436 0.00599 0.01034 3.06705 D95 -0.10093 -0.00015 0.00127 -0.00740 -0.00612 -0.10705 D96 -2.45904 -0.00057 -0.00070 -0.06567 -0.06637 -2.52541 D97 0.71582 -0.00031 -0.00457 -0.06518 -0.06974 0.64608 D98 1.69692 -0.00049 -0.00033 -0.06483 -0.06516 1.63175 D99 -1.41141 -0.00024 -0.00420 -0.06434 -0.06853 -1.47994 D100 -0.34694 -0.00060 -0.00026 -0.06245 -0.06272 -0.40966 D101 2.82792 -0.00034 -0.00413 -0.06196 -0.06608 2.76183 D102 3.12734 -0.00027 0.00207 -0.00660 -0.00452 3.12283 D103 0.01820 0.00001 -0.00169 -0.00596 -0.00767 0.01054 D104 1.13781 -0.00098 0.00689 -0.01405 -0.00715 1.13066 D105 -2.99534 -0.00040 0.00560 -0.01564 -0.01003 -3.00537 D106 -0.90168 -0.00065 0.00574 -0.01279 -0.00705 -0.90873 D107 -2.01941 -0.00157 0.00391 -0.02712 -0.02323 -2.04264 D108 0.13062 -0.00100 0.00261 -0.02872 -0.02611 0.10451 D109 2.22428 -0.00124 0.00275 -0.02587 -0.02312 2.20116 D110 -1.47852 0.00039 0.00196 0.00669 0.00866 -1.46985 D111 1.76728 -0.00006 0.00188 0.01622 0.01810 1.78538 D112 2.67191 0.00174 0.00347 -0.00160 0.00186 2.67377 D113 -0.36549 0.00128 0.00339 0.00792 0.01130 -0.35418 D114 0.57751 -0.00000 0.00218 0.00316 0.00534 0.58285 D115 -2.45988 -0.00046 0.00211 0.01268 0.01479 -2.44509 D116 3.04247 -0.00189 0.00338 -0.02392 -0.02053 3.02194 D117 0.95606 -0.00177 0.00317 -0.02287 -0.01968 0.93637 D118 -1.11599 0.00025 0.00300 -0.02446 -0.02144 -1.13743 D119 -1.07358 -0.00195 0.00246 -0.02319 -0.02074 -1.09432 D120 3.12320 -0.00184 0.00226 -0.02214 -0.01989 3.10330 D121 1.05114 0.00019 0.00209 -0.02373 -0.02165 1.02950 D122 0.97678 -0.00080 0.00400 -0.02655 -0.02255 0.95423 D123 -1.10963 -0.00069 0.00379 -0.02550 -0.02171 -1.13134 D124 3.10151 0.00134 0.00362 -0.02709 -0.02346 3.07804 D125 -3.03611 0.00001 -0.00165 -0.00527 -0.00691 -3.04302 D126 0.11243 0.00025 0.00160 0.00259 0.00418 0.11661 D127 -0.00006 0.00046 -0.00156 -0.01496 -0.01651 -0.01657 D128 -3.13471 0.00069 0.00169 -0.00709 -0.00542 -3.14013 D129 -3.03090 0.00113 0.00274 -0.00647 -0.00373 -3.03462 D130 -0.93875 0.00152 0.00247 -0.00437 -0.00191 -0.94066 D131 1.11827 -0.00137 0.00306 -0.00626 -0.00320 1.11507 D132 0.43016 -0.00028 -0.00563 -0.09627 -0.10190 0.32826 D133 -2.74239 -0.00064 0.00078 -0.10254 -0.10176 -2.84415 D134 2.64267 -0.00055 -0.00485 -0.09990 -0.10476 2.53791 D135 -0.52987 -0.00092 0.00155 -0.10617 -0.10462 -0.63449 D136 -1.57919 -0.00064 -0.00524 -0.10314 -0.10838 -1.68758 D137 1.53144 -0.00101 0.00117 -0.10942 -0.10824 1.42320 D138 -0.86751 -0.00023 0.00082 -0.00045 0.00036 -0.86714 D139 1.12324 -0.00033 0.00096 -0.00465 -0.00370 1.11954 D140 -3.10384 0.00013 -0.00002 0.00504 0.00502 -3.09883 D141 -1.11310 0.00003 0.00011 0.00085 0.00096 -1.11214 D142 1.11759 0.00020 0.00017 0.00520 0.00537 1.12296 D143 3.10834 0.00010 0.00030 0.00100 0.00131 3.10965 D144 3.03636 -0.00001 0.00201 -0.00651 -0.00450 3.03186 D145 0.89702 -0.00012 0.00223 -0.00902 -0.00678 0.89024 D146 -1.14335 -0.00006 0.00211 -0.00851 -0.00640 -1.14975 D147 -1.02701 0.00012 0.00289 -0.00688 -0.00399 -1.03099 D148 3.11684 0.00001 0.00312 -0.00939 -0.00627 3.11057 D149 1.07647 0.00006 0.00299 -0.00888 -0.00589 1.07059 D150 1.01600 0.00005 0.00267 -0.00430 -0.00163 1.01437 D151 -1.12334 -0.00006 0.00289 -0.00680 -0.00391 -1.12725 D152 3.11948 -0.00000 0.00277 -0.00630 -0.00353 3.11595 D153 -3.09601 0.00016 -0.00282 0.00487 0.00207 -3.09394 D154 0.01501 -0.00019 0.00355 -0.00129 0.00224 0.01724 D155 2.97188 -0.00010 0.00244 -0.02324 -0.02080 2.95108 D156 -1.14282 0.00000 0.00227 -0.02075 -0.01847 -1.16129 D157 0.90620 -0.00010 0.00279 -0.02447 -0.02167 0.88453 D158 -1.17964 -0.00010 0.00229 -0.02227 -0.01998 -1.19961 D159 0.98885 -0.00000 0.00212 -0.01977 -0.01765 0.97120 D160 3.03787 -0.00011 0.00265 -0.02349 -0.02085 3.01702 D161 0.85431 0.00005 0.00228 -0.02004 -0.01775 0.83656 D162 3.02280 0.00016 0.00212 -0.01754 -0.01543 3.00737 D163 -1.21137 0.00005 0.00264 -0.02126 -0.01863 -1.22999 D164 2.21230 0.00042 0.00422 0.05936 0.06359 2.27589 D165 -0.93623 0.00016 0.00097 0.05148 0.05244 -0.88379 D166 0.05439 0.00024 0.00441 0.05572 0.06015 0.11453 D167 -3.09414 -0.00002 0.00116 0.04784 0.04899 -3.04515 D168 -1.99792 0.00047 0.00404 0.06004 0.06408 -1.93383 D169 1.13675 0.00021 0.00079 0.05215 0.05293 1.18968 Item Value Threshold Converged? Maximum Force 0.024973 0.002500 NO RMS Force 0.002679 0.001667 NO Maximum Displacement 0.458358 0.010000 NO RMS Displacement 0.092843 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -7.544669 4.097443 1.934169 2 6 0 -7.733314 2.706619 1.483736 3 6 0 -8.216246 1.937546 2.713904 4 8 0 -9.160631 2.299435 3.382447 5 8 0 -7.495288 0.836126 3.019862 6 6 0 -6.449139 2.178790 0.799570 7 6 0 -6.721021 1.565506 -0.586614 8 6 0 -5.417028 1.229536 -1.301733 9 8 0 -4.820698 2.047507 -1.996152 10 7 0 -4.911023 -0.016459 -1.046276 11 6 0 -3.733827 -0.505220 -1.738415 12 6 0 -3.755720 -2.043670 -1.600321 13 8 0 -4.678233 -2.611091 -1.016524 14 6 0 -2.454994 0.138187 -1.143097 15 16 0 -1.079400 0.158825 -2.392013 16 7 0 -2.712443 -2.700119 -2.161535 17 6 0 -2.550633 -4.134113 -2.060466 18 6 0 -1.332723 -4.583871 -1.257467 19 8 0 -0.830906 -5.676493 -1.375990 20 8 0 -0.879637 -3.626085 -0.421603 21 7 0 3.512586 -2.039453 2.064273 22 6 0 4.009109 -3.207602 2.765693 23 6 0 5.468217 -3.536272 2.471926 24 8 0 5.926745 -4.651026 2.398903 25 8 0 6.215152 -2.412425 2.335397 26 6 0 2.620044 -2.138715 1.048491 27 8 0 2.087288 -3.191083 0.697664 28 6 0 2.279383 -0.777405 0.372934 29 7 0 3.439557 -0.184647 -0.299557 30 6 0 1.132980 -0.969772 -0.616481 31 16 0 0.587369 0.675213 -1.267914 32 6 0 6.822493 3.336812 -0.831124 33 6 0 6.911203 4.860880 -0.654119 34 8 0 7.953671 5.463565 -0.515753 35 8 0 5.710588 5.482659 -0.704373 36 7 0 8.037686 2.658900 -0.384554 37 6 0 5.576647 2.719842 -0.177191 38 6 0 5.438156 1.224177 -0.503666 39 6 0 4.368270 0.571240 0.353795 40 8 0 4.349246 0.700089 1.580763 41 1 0 -8.395664 4.405287 2.403373 42 1 0 -7.421147 4.696588 1.119726 43 1 0 -8.579399 2.608284 0.777178 44 1 0 -7.905519 0.462118 3.822934 45 1 0 -5.749911 3.015242 0.692144 46 1 0 -5.949524 1.442565 1.431825 47 1 0 -7.244191 2.291665 -1.217040 48 1 0 -7.360734 0.675810 -0.494118 49 1 0 -5.506440 -0.761844 -0.693923 50 1 0 -3.797892 -0.242775 -2.806460 51 1 0 -2.676446 1.174169 -0.889975 52 1 0 -2.124320 -0.406621 -0.255662 53 1 0 -1.977255 -2.161335 -2.604882 54 1 0 -2.471950 -4.600564 -3.047935 55 1 0 -3.449980 -4.528613 -1.577085 56 1 0 -0.048997 -3.946207 -0.011078 57 1 0 3.943856 -1.128962 2.228269 58 1 0 3.918730 -3.054903 3.849765 59 1 0 3.403211 -4.068655 2.485819 60 1 0 7.129882 -2.708330 2.168181 61 1 0 1.987852 -0.076213 1.164079 62 1 0 3.491427 -0.265412 -1.306102 63 1 0 0.291540 -1.446162 -0.113949 64 1 0 1.436191 -1.617055 -1.443671 65 1 0 6.754030 3.188538 -1.920899 66 1 0 5.894692 6.438567 -0.625787 67 1 0 8.841566 3.121629 -0.806957 68 1 0 8.144788 2.804980 0.620075 69 1 0 4.686195 3.264900 -0.503295 70 1 0 5.636280 2.832906 0.912009 71 1 0 5.238775 1.080751 -1.573250 72 1 0 6.391476 0.731011 -0.283380 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757361 0.0288363 0.0243313 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4946.8152166524 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07397230 A.U. after 13 cycles Convg = 0.2822D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.029900258 RMS 0.002779689 Step number 19 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- -1.94895 0.00141 0.00203 0.00230 0.00232 Eigenvalues --- 0.00253 0.00332 0.00423 0.00699 0.00735 Eigenvalues --- 0.00738 0.00803 0.01254 0.01388 0.01417 Eigenvalues --- 0.01431 0.01440 0.01443 0.01566 0.01748 Eigenvalues --- 0.01770 0.01850 0.01930 0.02029 0.02058 Eigenvalues --- 0.02071 0.02104 0.02129 0.02231 0.02291 Eigenvalues --- 0.02430 0.02469 0.02541 0.02767 0.02941 Eigenvalues --- 0.03061 0.03339 0.03456 0.03495 0.03788 Eigenvalues --- 0.03971 0.03977 0.03980 0.04103 0.04331 Eigenvalues --- 0.04361 0.04392 0.04483 0.04525 0.04599 Eigenvalues --- 0.04666 0.04737 0.04760 0.04806 0.04930 Eigenvalues --- 0.05064 0.05117 0.05248 0.05347 0.05419 Eigenvalues --- 0.05474 0.05539 0.05579 0.05675 0.05761 Eigenvalues --- 0.06475 0.06875 0.07060 0.07093 0.07307 Eigenvalues --- 0.07484 0.07743 0.08138 0.08169 0.08587 Eigenvalues --- 0.09416 0.09479 0.10512 0.10628 0.10969 Eigenvalues --- 0.11111 0.11503 0.12084 0.12698 0.12765 Eigenvalues --- 0.12808 0.13553 0.13776 0.14002 0.14589 Eigenvalues --- 0.14998 0.15786 0.15930 0.15982 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16010 0.16061 Eigenvalues --- 0.16650 0.17320 0.18085 0.18523 0.18626 Eigenvalues --- 0.19146 0.19244 0.19492 0.20039 0.20478 Eigenvalues --- 0.21635 0.21907 0.21930 0.22044 0.22073 Eigenvalues --- 0.22169 0.22352 0.22851 0.23409 0.23717 Eigenvalues --- 0.23970 0.24514 0.24675 0.24876 0.24919 Eigenvalues --- 0.24965 0.24980 0.24996 0.25002 0.25013 Eigenvalues --- 0.25037 0.25082 0.25178 0.25218 0.25374 Eigenvalues --- 0.26218 0.26546 0.26851 0.27045 0.27126 Eigenvalues --- 0.27415 0.27765 0.27804 0.29730 0.33689 Eigenvalues --- 0.34113 0.34161 0.34209 0.34222 0.34254 Eigenvalues --- 0.34259 0.34296 0.34301 0.34305 0.34350 Eigenvalues --- 0.34357 0.34369 0.34396 0.34449 0.34460 Eigenvalues --- 0.34467 0.34519 0.34567 0.34647 0.34745 Eigenvalues --- 0.35256 0.35464 0.35958 0.36703 0.37461 Eigenvalues --- 0.37887 0.38204 0.38277 0.38507 0.38771 Eigenvalues --- 0.43213 0.43931 0.43940 0.43994 0.44002 Eigenvalues --- 0.45052 0.46479 0.46715 0.52153 0.60331 Eigenvalues --- 0.60866 0.61194 0.62414 0.64590 0.66082 Eigenvalues --- 0.66815 0.67048 0.70572 0.76642 0.76906 Eigenvalues --- 0.77095 0.80275 0.89590 0.91894 0.92079 Eigenvalues --- 0.92338 0.93223 0.93505 0.93974 0.94133 Eigenvalues --- 0.94222 0.94371 0.98828 1.02345 4.34415 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.948954 Eigenvector: 1 R1 0.00278 R2 0.00077 R3 0.00743 R4 0.08684 R5 0.05694 R6 -0.01290 R7 -0.02356 R8 0.05267 R9 -0.00088 R10 0.07918 R11 0.00876 R12 0.03151 R13 -0.01294 R14 0.00942 R15 -0.11199 R16 -0.00258 R17 -0.00958 R18 -0.03287 R19 -0.01573 R20 0.01135 R21 -0.05793 R22 -0.00520 R23 -0.02877 R24 0.03415 R25 -0.02300 R26 0.00468 R27 0.02406 R28 -0.11612 R29 -0.02590 R30 0.01341 R31 0.01164 R32 -0.00708 R33 0.00576 R34 0.01166 R35 0.05158 R36 -0.00887 R37 -0.02700 R38 -0.01550 R39 0.03347 R40 -0.02243 R41 -0.00234 R42 0.00599 R43 -0.00374 R44 0.04847 R45 -0.00953 R46 -0.00442 R47 -0.04346 R48 0.00632 R49 -0.08634 R50 -0.00337 R51 -0.05002 R52 -0.00413 R53 -0.02438 R54 -0.01539 R55 0.00249 R56 -0.00676 R57 0.00494 R58 -0.00146 R59 -0.01265 R60 -0.00820 R61 0.03768 R62 -0.00990 R63 0.00086 R64 -0.00218 R65 0.03084 R66 0.00153 R67 -0.00181 R68 -0.03307 R69 0.00038 R70 -0.00992 R71 0.03478 A1 -0.01158 A2 0.01565 A3 -0.00723 A4 -0.15592 A5 -0.07171 A6 0.03533 A7 0.28727 A8 0.00090 A9 -0.08659 A10 -0.09473 A11 0.20393 A12 -0.11262 A13 0.00137 A14 0.30439 A15 -0.08113 A16 -0.13825 A17 -0.18354 A18 0.02742 A19 0.05279 A20 -0.05820 A21 0.01325 A22 0.04326 A23 -0.00247 A24 0.00904 A25 -0.00500 A26 0.06063 A27 -0.03011 A28 -0.03024 A29 -0.02123 A30 -0.03662 A31 0.06058 A32 0.01470 A33 0.02369 A34 0.00727 A35 -0.00382 A36 0.01048 A37 -0.05028 A38 -0.01691 A39 0.08835 A40 -0.07120 A41 -0.19537 A42 0.07736 A43 0.00178 A44 -0.00460 A45 0.12269 A46 -0.00345 A47 -0.00136 A48 -0.07108 A49 0.10814 A50 -0.03951 A51 0.06973 A52 -0.04022 A53 -0.00094 A54 0.01770 A55 -0.06200 A56 0.01160 A57 0.01316 A58 0.00114 A59 -0.01419 A60 0.03426 A61 -0.00997 A62 -0.00538 A63 0.01770 A64 0.02112 A65 -0.01593 A66 0.00351 A67 -0.00419 A68 -0.01316 A69 0.00840 A70 0.01431 A71 -0.01162 A72 -0.00164 A73 -0.00694 A74 0.05719 A75 -0.05785 A76 -0.00032 A77 -0.02217 A78 0.01671 A79 -0.02758 A80 -0.01250 A81 0.02819 A82 0.01775 A83 -0.03066 A84 0.02003 A85 0.01163 A86 0.04815 A87 -0.01763 A88 -0.00710 A89 -0.00764 A90 -0.03397 A91 0.01723 A92 -0.13810 A93 0.00714 A94 0.00825 A95 -0.01395 A96 -0.00743 A97 0.00097 A98 0.00430 A99 -0.01816 A100 -0.00379 A101 0.02370 A102 -0.00532 A103 -0.00284 A104 0.00886 A105 0.00157 A106 0.01405 A107 -0.00554 A108 -0.00492 A109 -0.00273 A110 -0.00538 A111 0.00403 A112 -0.01990 A113 0.00903 A114 0.01160 A115 0.00423 A116 -0.00498 A117 0.00074 A118 0.02765 A119 -0.05002 A120 0.02195 D1 0.08069 D2 -0.12470 D3 0.01256 D4 0.08714 D5 -0.11826 D6 0.01901 D7 -0.03793 D8 0.13035 D9 -0.06293 D10 0.10534 D11 -0.01358 D12 0.15469 D13 0.17624 D14 0.08308 D15 0.02318 D16 0.23227 D17 0.13911 D18 0.07921 D19 0.11512 D20 0.02196 D21 -0.03794 D22 -0.08965 D23 0.07768 D24 -0.03644 D25 -0.00633 D26 -0.03508 D27 -0.00469 D28 0.02541 D29 -0.00334 D30 0.01993 D31 0.05004 D32 0.02129 D33 0.01497 D34 0.01778 D35 -0.00307 D36 -0.00026 D37 -0.00568 D38 -0.00287 D39 0.02073 D40 -0.00144 D41 0.02767 D42 0.00550 D43 0.00629 D44 -0.01222 D45 0.03054 D46 0.00540 D47 -0.01311 D48 0.02965 D49 0.05212 D50 0.10724 D51 0.08910 D52 0.14423 D53 0.03023 D54 0.08535 D55 0.06443 D56 -0.00670 D57 0.04004 D58 0.03199 D59 -0.03914 D60 0.00760 D61 0.05633 D62 -0.01479 D63 0.03194 D64 0.00037 D65 0.03481 D66 0.05727 D67 0.09170 D68 0.04716 D69 0.06542 D70 0.00445 D71 0.00350 D72 0.08746 D73 0.04321 D74 0.05214 D75 0.06033 D76 0.01608 D77 0.02501 D78 0.00846 D79 0.01782 D80 0.01748 D81 0.02685 D82 0.00916 D83 0.01852 D84 -0.04694 D85 -0.03724 D86 0.00842 D87 0.00573 D88 0.00871 D89 -0.00968 D90 -0.01237 D91 -0.00939 D92 0.04080 D93 0.00671 D94 0.05644 D95 0.02235 D96 0.00839 D97 -0.03003 D98 0.01802 D99 -0.02040 D100 0.01721 D101 -0.02121 D102 0.02068 D103 -0.01730 D104 0.04186 D105 0.02254 D106 0.03713 D107 0.00984 D108 -0.00947 D109 0.00512 D110 0.06002 D111 0.04883 D112 0.06310 D113 0.05192 D114 0.03187 D115 0.02068 D116 0.02143 D117 0.01212 D118 0.00637 D119 -0.00363 D120 -0.01294 D121 -0.01869 D122 0.03422 D123 0.02491 D124 0.01916 D125 0.01423 D126 0.03993 D127 0.02603 D128 0.05174 D129 -0.01713 D130 -0.01439 D131 -0.01766 D132 -0.03724 D133 0.02584 D134 -0.03459 D135 0.02849 D136 -0.03381 D137 0.02927 D138 0.00549 D139 0.01044 D140 -0.00529 D141 -0.00033 D142 -0.00695 D143 -0.00200 D144 -0.00331 D145 -0.00545 D146 -0.00426 D147 0.00686 D148 0.00472 D149 0.00591 D150 0.00638 D151 0.00424 D152 0.00543 D153 -0.02936 D154 0.03206 D155 -0.00287 D156 -0.00516 D157 0.00775 D158 -0.00219 D159 -0.00447 D160 0.00844 D161 -0.00200 D162 -0.00429 D163 0.00862 D164 0.02217 D165 -0.00440 D166 0.02194 D167 -0.00463 D168 0.02169 D169 -0.00489 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.57170 -0.57170 Cosine: 0.967 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.16223556 RMS(Int)= 0.00520464 Iteration 2 RMS(Cart)= 0.01018370 RMS(Int)= 0.00031919 Iteration 3 RMS(Cart)= 0.00005441 RMS(Int)= 0.00031807 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78558 -0.00172 0.00007 -0.00349 -0.00343 2.78215 R2 1.92633 -0.00013 0.00020 0.00031 0.00051 1.92684 R3 1.92488 0.00015 0.00013 0.00077 0.00090 1.92578 R4 2.88950 0.00058 0.00053 0.00331 0.00384 2.89333 R5 2.92498 -0.00127 0.00288 0.00321 0.00609 2.93108 R6 2.09133 0.00039 -0.00056 -0.00079 -0.00135 2.08998 R7 2.29100 0.00016 0.00013 0.00104 0.00117 2.29216 R8 2.55394 -0.00046 -0.00202 -0.00750 -0.00952 2.54442 R9 1.84488 0.00014 0.00000 0.00098 0.00098 1.84586 R10 2.91014 0.00080 0.00024 0.00354 0.00378 2.91392 R11 2.07019 -0.00010 -0.00052 -0.00157 -0.00209 2.06810 R12 2.06265 0.00064 -0.00069 0.00011 -0.00058 2.06207 R13 2.88124 -0.00030 0.00009 0.00034 0.00043 2.88167 R14 2.06875 0.00017 0.00024 0.00117 0.00141 2.07016 R15 2.07814 -0.00111 0.00039 -0.00191 -0.00153 2.07661 R16 2.31975 -0.00020 -0.00038 -0.00206 -0.00244 2.31731 R17 2.58679 -0.00033 -0.00033 0.00004 -0.00029 2.58650 R18 2.74091 -0.00084 -0.00110 -0.00267 -0.00377 2.73714 R19 1.92184 -0.00046 0.00078 0.00188 0.00266 1.92450 R20 2.91923 0.00070 0.00007 0.00576 0.00583 2.92506 R21 2.92986 -0.00349 0.00099 0.00158 0.00258 2.93244 R22 2.08188 -0.00059 -0.00037 -0.00350 -0.00387 2.07800 R23 2.32507 -0.00139 -0.00023 -0.00237 -0.00260 2.32247 R24 2.55939 0.00355 -0.00038 0.00283 0.00245 2.56183 R25 3.51127 -0.00240 -0.00191 -0.00773 -0.00964 3.50163 R26 2.05830 0.00012 0.00034 0.00197 0.00231 2.06061 R27 2.06465 0.00034 0.00025 0.00158 0.00183 2.06648 R28 3.92243 -0.00278 0.00161 0.00965 0.01126 3.93369 R29 2.73373 -0.00009 -0.00017 0.00272 0.00255 2.73628 R30 1.91539 0.00020 -0.00056 -0.00203 -0.00259 1.91280 R31 2.88479 0.00353 0.00050 0.00541 0.00591 2.89070 R32 2.06911 -0.00022 -0.00007 -0.00081 -0.00088 2.06823 R33 2.06846 -0.00001 -0.00007 -0.00044 -0.00051 2.06795 R34 2.28312 0.00050 0.00031 0.00096 0.00127 2.28439 R35 2.55030 0.00191 -0.00166 -0.00552 -0.00718 2.54312 R36 1.85248 0.00139 0.00040 0.00406 0.00446 1.85694 R37 2.74049 -0.00044 -0.00032 -0.00012 -0.00044 2.74005 R38 2.56216 -0.00060 -0.00039 -0.00148 -0.00188 2.56029 R39 1.92889 0.00028 -0.00038 -0.00071 -0.00109 1.92780 R40 2.88040 0.00028 0.00008 0.00185 0.00193 2.88233 R41 2.07586 -0.00006 -0.00012 -0.00071 -0.00083 2.07503 R42 2.05872 0.00010 -0.00000 0.00018 0.00017 2.05889 R43 2.28200 -0.00001 0.00040 0.00120 0.00160 2.28360 R44 2.56306 -0.00100 -0.00175 -0.00731 -0.00906 2.55400 R45 1.84406 0.00010 0.00001 0.00106 0.00107 1.84513 R46 2.32551 0.00186 0.00062 0.00224 0.00286 2.32837 R47 2.94312 -0.00195 -0.00048 -0.00302 -0.00350 2.93962 R48 2.77063 -0.00115 -0.00034 -0.00086 -0.00120 2.76944 R49 2.88466 -0.00324 -0.00017 -0.00116 -0.00133 2.88333 R50 2.07231 0.00005 0.00028 0.00108 0.00136 2.07367 R51 2.57776 -0.00098 0.00021 0.00153 0.00175 2.57950 R52 1.91072 -0.00001 0.00002 0.00051 0.00054 1.91126 R53 3.49882 -0.00027 0.00001 -0.00300 -0.00299 3.49582 R54 2.05929 -0.00035 -0.00036 -0.00280 -0.00317 2.05612 R55 2.06591 0.00011 -0.00001 0.00065 0.00065 2.06656 R56 2.90427 -0.00028 -0.00070 -0.00235 -0.00306 2.90122 R57 2.76164 -0.00051 -0.00059 -0.00229 -0.00288 2.75876 R58 2.90331 0.00041 0.00072 0.00323 0.00395 2.90725 R59 2.08237 -0.00010 -0.00004 -0.00067 -0.00071 2.08166 R60 2.29048 -0.00035 0.00029 0.00063 0.00092 2.29140 R61 2.55680 -0.00003 -0.00116 -0.00415 -0.00531 2.55149 R62 1.84559 -0.00002 -0.00008 0.00066 0.00057 1.84616 R63 1.92601 -0.00002 -0.00003 -0.00009 -0.00012 1.92588 R64 1.92908 -0.00001 -0.00004 -0.00008 -0.00012 1.92896 R65 2.90476 -0.00022 -0.00057 -0.00285 -0.00341 2.90135 R66 2.06693 0.00003 -0.00008 -0.00005 -0.00012 2.06681 R67 2.07242 0.00005 0.00009 0.00051 0.00060 2.07301 R68 2.86978 0.00004 0.00070 0.00305 0.00375 2.87353 R69 2.07383 -0.00000 0.00014 0.00039 0.00053 2.07436 R70 2.07057 0.00005 0.00038 0.00139 0.00177 2.07234 R71 2.33166 0.00077 -0.00062 -0.00171 -0.00233 2.32933 A1 1.89521 -0.00023 -0.00107 -0.00461 -0.00569 1.88952 A2 1.90306 -0.00048 -0.00039 -0.00353 -0.00394 1.89912 A3 1.86673 0.00036 -0.00065 -0.00025 -0.00093 1.86580 A4 1.84330 0.00005 0.00298 0.00410 0.00696 1.85027 A5 1.92906 0.00002 0.00216 0.00186 0.00390 1.93295 A6 1.95710 0.00028 -0.00159 -0.00149 -0.00305 1.95405 A7 2.03323 -0.00044 0.00225 0.00696 0.00911 2.04235 A8 1.80030 0.00035 -0.00585 -0.00779 -0.01360 1.78669 A9 1.89841 -0.00022 -0.00042 -0.00411 -0.00449 1.89392 A10 2.14069 -0.00025 -0.00086 -0.00416 -0.00526 2.13543 A11 2.00816 -0.00035 0.00303 0.00809 0.01088 2.01904 A12 2.13410 0.00065 -0.00226 -0.00297 -0.00548 2.12862 A13 1.84864 -0.00030 0.00230 0.00310 0.00539 1.85403 A14 1.96839 0.00102 -0.00518 -0.00733 -0.01258 1.95581 A15 1.88864 -0.00056 0.00270 -0.00076 0.00200 1.89064 A16 1.93236 -0.00068 0.00197 0.00057 0.00229 1.93464 A17 1.90550 -0.00010 0.00496 0.00836 0.01340 1.91890 A18 1.91091 -0.00022 -0.00491 -0.00677 -0.01176 1.89916 A19 1.85423 0.00050 0.00109 0.00707 0.00820 1.86242 A20 1.93793 0.00022 0.00154 0.00466 0.00618 1.94412 A21 1.91619 0.00029 0.00148 0.00686 0.00833 1.92452 A22 1.92749 -0.00054 -0.00301 -0.01082 -0.01382 1.91368 A23 1.85958 -0.00009 -0.00021 -0.00110 -0.00137 1.85821 A24 1.93766 0.00010 0.00150 0.00291 0.00443 1.94209 A25 1.88292 0.00004 -0.00123 -0.00218 -0.00340 1.87953 A26 2.13408 0.00039 -0.00050 0.00088 0.00037 2.13445 A27 2.01439 -0.00023 0.00122 0.00234 0.00356 2.01795 A28 2.13237 -0.00014 -0.00088 -0.00290 -0.00378 2.12859 A29 2.11495 -0.00085 -0.00050 -0.00261 -0.00368 2.11127 A30 2.11225 0.00027 0.00349 0.01382 0.01677 2.12901 A31 1.97526 0.00081 -0.00154 0.01098 0.00882 1.98409 A32 1.85608 0.00576 -0.00160 0.00311 0.00151 1.85760 A33 1.92450 0.00406 0.00140 0.00208 0.00344 1.92795 A34 1.91257 -0.00292 0.00222 -0.00545 -0.00325 1.90932 A35 1.97214 -0.01350 -0.00507 -0.00164 -0.00670 1.96543 A36 1.89978 0.00326 0.00042 -0.00172 -0.00128 1.89850 A37 1.89796 0.00341 0.00276 0.00329 0.00603 1.90399 A38 2.10869 0.00396 -0.00007 -0.00424 -0.00432 2.10436 A39 2.02055 -0.00719 0.00086 0.01130 0.01215 2.03270 A40 2.15394 0.00324 -0.00075 -0.00710 -0.00786 2.14608 A41 1.93603 -0.00383 -0.00318 -0.00678 -0.00996 1.92607 A42 1.89256 0.00734 0.00375 0.00931 0.01309 1.90565 A43 1.93327 -0.00543 -0.00022 -0.00164 -0.00186 1.93141 A44 1.87146 0.00170 0.00091 0.00396 0.00491 1.87637 A45 1.90438 0.00113 0.00013 0.00435 0.00445 1.90883 A46 1.92523 -0.00067 -0.00137 -0.00918 -0.01055 1.91468 A47 1.80620 -0.01282 0.00128 0.00232 0.00360 1.80981 A48 2.13846 0.00469 -0.00007 -0.00763 -0.01102 2.12745 A49 2.07412 -0.00227 0.00049 0.00610 0.00311 2.07722 A50 2.06730 -0.00254 -0.00163 -0.00707 -0.01196 2.05534 A51 2.00208 -0.00104 -0.00046 0.00771 0.00725 2.00932 A52 1.94692 0.00073 -0.00102 -0.00794 -0.00895 1.93797 A53 1.87152 -0.00030 0.00094 -0.00100 -0.00008 1.87144 A54 1.86664 -0.00125 0.00035 -0.00221 -0.00185 1.86480 A55 1.89339 0.00203 -0.00008 0.00196 0.00186 1.89525 A56 1.87945 -0.00005 0.00031 0.00150 0.00180 1.88125 A57 2.14863 -0.00172 -0.00138 -0.00395 -0.00542 2.14321 A58 1.96552 0.00346 -0.00113 0.00083 -0.00039 1.96513 A59 2.16897 -0.00174 0.00262 0.00329 0.00582 2.17480 A60 1.88819 0.00166 0.00154 0.00933 0.01087 1.89906 A61 2.12796 0.00023 0.00076 0.00165 0.00241 2.13037 A62 2.08995 -0.00008 -0.00055 -0.00028 -0.00083 2.08912 A63 2.05309 -0.00015 -0.00056 -0.00110 -0.00166 2.05143 A64 1.99130 0.00048 0.00145 0.00394 0.00538 1.99668 A65 1.91471 -0.00014 -0.00073 -0.00218 -0.00291 1.91181 A66 1.89861 -0.00012 0.00031 0.00027 0.00058 1.89919 A67 1.87437 -0.00002 -0.00062 -0.00044 -0.00106 1.87331 A68 1.88857 -0.00018 -0.00001 -0.00011 -0.00013 1.88845 A69 1.89403 -0.00004 -0.00048 -0.00171 -0.00220 1.89183 A70 2.18241 -0.00076 -0.00192 -0.00767 -0.00961 2.17280 A71 1.94755 0.00065 0.00145 0.00555 0.00698 1.95453 A72 2.15282 0.00009 0.00051 0.00178 0.00227 2.15508 A73 1.85690 -0.00006 0.00067 0.00126 0.00193 1.85883 A74 2.16661 0.00181 -0.00002 -0.00031 -0.00035 2.16626 A75 1.98774 -0.00095 -0.00084 -0.00173 -0.00259 1.98516 A76 2.12836 -0.00085 0.00073 0.00230 0.00302 2.13139 A77 1.95979 0.00203 -0.00076 0.00079 0.00004 1.95983 A78 1.91269 -0.00634 0.00377 0.00080 0.00456 1.91725 A79 1.87980 0.00092 -0.00111 -0.00401 -0.00513 1.87467 A80 1.92615 0.00324 -0.00253 -0.00330 -0.00583 1.92032 A81 1.85747 -0.00129 0.00089 0.00450 0.00539 1.86286 A82 1.92681 0.00162 -0.00034 0.00133 0.00100 1.92781 A83 2.14490 -0.00205 0.00042 0.00184 0.00224 2.14715 A84 2.05432 0.00104 -0.00047 -0.00173 -0.00221 2.05212 A85 2.07846 0.00103 -0.00026 -0.00045 -0.00073 2.07774 A86 1.91495 0.01368 0.00118 0.01667 0.01784 1.93279 A87 1.91355 -0.00376 0.00051 -0.00519 -0.00465 1.90890 A88 1.93558 -0.00250 -0.00042 0.00103 0.00059 1.93618 A89 1.89981 -0.00480 -0.00110 -0.00744 -0.00853 1.89128 A90 1.91937 -0.00413 -0.00067 -0.00539 -0.00612 1.91325 A91 1.87995 0.00112 0.00047 -0.00026 0.00018 1.88013 A92 1.77843 -0.02990 -0.00272 -0.01669 -0.01940 1.75903 A93 1.95716 0.00045 0.00166 0.00539 0.00697 1.96413 A94 1.97797 -0.00083 -0.00186 -0.01036 -0.01221 1.96576 A95 1.82443 0.00038 0.00024 0.00478 0.00495 1.82938 A96 1.93686 0.00009 -0.00066 -0.00304 -0.00369 1.93317 A97 1.86654 -0.00003 0.00123 0.00584 0.00703 1.87357 A98 1.89286 -0.00003 -0.00041 -0.00136 -0.00175 1.89110 A99 2.16022 0.00089 0.00106 0.00614 0.00720 2.16742 A100 1.98256 -0.00102 -0.00166 -0.00867 -0.01033 1.97223 A101 2.13997 0.00011 0.00060 0.00235 0.00294 2.14291 A102 1.85411 0.00017 0.00091 0.00313 0.00404 1.85815 A103 1.89505 0.00037 0.00025 0.00281 0.00307 1.89812 A104 1.89820 -0.00015 -0.00072 -0.00225 -0.00297 1.89523 A105 1.83397 -0.00017 -0.00106 -0.00369 -0.00475 1.82923 A106 1.95347 -0.00001 -0.00024 -0.00154 -0.00177 1.95170 A107 1.91044 -0.00001 -0.00010 -0.00013 -0.00023 1.91021 A108 1.91478 -0.00005 -0.00076 -0.00301 -0.00377 1.91101 A109 1.92646 0.00002 0.00084 0.00333 0.00417 1.93063 A110 1.89247 0.00000 -0.00002 0.00008 0.00005 1.89253 A111 1.86398 0.00004 0.00030 0.00135 0.00164 1.86563 A112 1.94111 0.00044 0.00186 0.00671 0.00857 1.94968 A113 1.92895 -0.00001 0.00019 0.00128 0.00147 1.93042 A114 1.89321 -0.00008 -0.00056 -0.00180 -0.00235 1.89086 A115 1.94563 -0.00023 -0.00048 -0.00351 -0.00401 1.94162 A116 1.88171 -0.00021 -0.00035 -0.00149 -0.00184 1.87987 A117 1.87046 0.00007 -0.00078 -0.00157 -0.00236 1.86809 A118 2.03472 -0.00009 -0.00030 -0.00373 -0.00407 2.03066 A119 2.12194 -0.00108 -0.00120 -0.00284 -0.00407 2.11787 A120 2.12638 0.00117 0.00146 0.00643 0.00785 2.13423 D1 -0.89939 -0.00027 0.00165 -0.00031 0.00137 -0.89802 D2 -3.11277 0.00023 -0.00443 -0.01288 -0.01731 -3.13008 D3 1.04898 0.00030 -0.00432 -0.00790 -0.01221 1.03677 D4 -2.92748 -0.00031 0.00323 0.00445 0.00769 -2.91979 D5 1.14232 0.00019 -0.00284 -0.00812 -0.01099 1.13133 D6 -0.97911 0.00026 -0.00274 -0.00315 -0.00589 -0.98500 D7 0.91312 0.00072 -0.02499 -0.03698 -0.06202 0.85110 D8 -2.20578 -0.00150 -0.01609 -0.08355 -0.09968 -2.30545 D9 3.06163 0.00050 -0.01849 -0.02680 -0.04525 3.01639 D10 -0.05726 -0.00172 -0.00958 -0.07337 -0.08291 -0.14017 D11 -1.14360 0.00023 -0.02188 -0.03358 -0.05546 -1.19907 D12 2.02069 -0.00199 -0.01298 -0.08015 -0.09312 1.92756 D13 -2.24292 -0.00076 0.01685 0.00791 0.02476 -2.21816 D14 -0.13317 -0.00062 0.02169 0.01324 0.03494 -0.09823 D15 1.89230 -0.00071 0.02561 0.02163 0.04727 1.93957 D16 1.93688 -0.00052 0.00960 -0.00412 0.00545 1.94233 D17 -2.23656 -0.00038 0.01444 0.00122 0.01563 -2.22093 D18 -0.21109 -0.00047 0.01836 0.00960 0.02796 -0.18312 D19 -0.08717 -0.00054 0.01599 0.00449 0.02046 -0.06670 D20 2.02258 -0.00040 0.02083 0.00982 0.03064 2.05322 D21 -2.23513 -0.00049 0.02475 0.01820 0.04297 -2.19216 D22 3.12670 0.00137 -0.00326 0.02864 0.02539 -3.13109 D23 0.00771 -0.00083 0.00561 -0.01771 -0.01211 -0.00440 D24 3.00940 0.00026 -0.01224 0.00297 -0.00933 3.00007 D25 0.95763 0.00006 -0.01382 -0.00277 -0.01670 0.94093 D26 -1.11652 0.00015 -0.01136 0.00230 -0.00915 -1.12567 D27 0.90930 0.00037 -0.01576 0.00291 -0.01283 0.89647 D28 -1.14248 0.00017 -0.01734 -0.00283 -0.02020 -1.16267 D29 3.06656 0.00026 -0.01489 0.00224 -0.01265 3.05391 D30 -1.11392 -0.00006 -0.01716 -0.00648 -0.02354 -1.13746 D31 3.11749 -0.00026 -0.01874 -0.01223 -0.03090 3.08659 D32 1.04334 -0.00016 -0.01629 -0.00715 -0.02336 1.01999 D33 -1.52821 -0.00010 0.01182 0.04217 0.05399 -1.47422 D34 1.54137 0.00008 0.00906 0.04711 0.05617 1.59754 D35 0.55774 0.00031 0.01433 0.05240 0.06673 0.62446 D36 -2.65587 0.00050 0.01157 0.05734 0.06891 -2.58696 D37 2.60354 0.00036 0.01353 0.05069 0.06421 2.66775 D38 -0.61007 0.00055 0.01077 0.05563 0.06640 -0.54367 D39 3.05744 -0.00006 0.00422 0.01254 0.01690 3.07434 D40 0.36541 -0.00088 0.00081 -0.04872 -0.04804 0.31738 D41 -0.15609 0.00015 0.00148 0.01765 0.01926 -0.13682 D42 -2.84812 -0.00067 -0.00193 -0.04361 -0.04567 -2.89379 D43 -2.79530 -0.00510 -0.00422 0.04910 0.04492 -2.75038 D44 1.34396 0.00533 0.00215 0.04792 0.05010 1.39407 D45 -0.74460 0.00044 -0.00346 0.04599 0.04257 -0.70203 D46 -0.07079 -0.00443 0.00016 0.10696 0.10708 0.03629 D47 -2.21471 0.00600 0.00653 0.10577 0.11227 -2.10245 D48 1.97991 0.00111 0.00092 0.10385 0.10473 2.08464 D49 0.02848 -0.00102 -0.02002 0.03888 0.01884 0.04732 D50 -3.11789 0.00125 -0.01645 0.02992 0.01346 -3.10443 D51 2.14214 -0.00020 -0.02246 0.04256 0.02011 2.16225 D52 -1.00423 0.00208 -0.01888 0.03361 0.01473 -0.98950 D53 -2.03069 -0.00240 -0.02198 0.04447 0.02249 -2.00820 D54 1.10613 -0.00012 -0.01841 0.03551 0.01711 1.12324 D55 -2.70535 -0.00339 0.00187 -0.02807 -0.02619 -2.73155 D56 -0.65465 0.00090 0.00343 -0.02152 -0.01811 -0.67276 D57 1.46027 0.00145 0.00402 -0.02788 -0.02388 1.43639 D58 1.50342 -0.00464 0.00628 -0.03237 -0.02607 1.47734 D59 -2.72907 -0.00035 0.00785 -0.02583 -0.01799 -2.74706 D60 -0.61414 0.00020 0.00843 -0.03218 -0.02376 -0.63790 D61 -0.60797 -0.00238 0.00711 -0.03143 -0.02429 -0.63226 D62 1.44273 0.00192 0.00868 -0.02489 -0.01620 1.42653 D63 -2.72553 0.00247 0.00926 -0.03124 -0.02197 -2.74750 D64 3.08540 -0.00523 -0.02111 -0.05562 -0.07698 3.00842 D65 0.03256 -0.00345 0.00894 0.05993 0.06912 0.10167 D66 -0.06110 -0.00288 -0.01742 -0.06482 -0.08248 -0.14359 D67 -3.11395 -0.00110 0.01263 0.05073 0.06361 -3.05034 D68 -2.94189 0.01569 -0.01264 -0.01759 -0.03023 -2.97211 D69 1.27776 0.00795 -0.01595 -0.02743 -0.04337 1.23439 D70 -0.80743 0.00715 -0.01492 -0.02114 -0.03606 -0.84348 D71 1.49055 -0.00991 -0.00287 -0.04515 -0.04801 1.44254 D72 -1.99409 -0.00201 0.01375 0.05037 0.06372 -1.93037 D73 2.16347 -0.00015 0.01442 0.05378 0.06782 2.23129 D74 0.10968 -0.00031 0.01404 0.05700 0.07065 0.18033 D75 1.05908 -0.00377 -0.01618 -0.06411 -0.07989 0.97919 D76 -1.06654 -0.00191 -0.01550 -0.06070 -0.07579 -1.14233 D77 -3.12033 -0.00207 -0.01589 -0.05747 -0.07297 3.08989 D78 -2.76538 -0.00011 -0.00805 -0.00857 -0.01663 -2.78201 D79 0.36466 -0.00051 -0.02218 0.00751 -0.01465 0.35001 D80 -0.59661 -0.00082 -0.00941 -0.01529 -0.02471 -0.62133 D81 2.53343 -0.00122 -0.02354 0.00079 -0.02273 2.51069 D82 1.42614 -0.00052 -0.00890 -0.01371 -0.02264 1.40351 D83 -1.72700 -0.00092 -0.02303 0.00237 -0.02066 -1.74766 D84 -3.04026 0.00059 0.01565 0.01311 0.02879 -3.01147 D85 0.08962 0.00019 0.00141 0.02935 0.03073 0.12034 D86 1.90497 -0.00021 -0.00659 -0.01988 -0.02646 1.87851 D87 -2.27458 -0.00001 -0.00694 -0.01936 -0.02630 -2.30088 D88 -0.20521 -0.00021 -0.00776 -0.02254 -0.03030 -0.23552 D89 -1.06548 -0.00020 -0.00404 -0.02166 -0.02570 -1.09118 D90 1.03816 -0.00000 -0.00439 -0.02114 -0.02554 1.01262 D91 3.10753 -0.00020 -0.00522 -0.02433 -0.02955 3.07798 D92 0.09316 0.00011 0.00628 0.00373 0.01001 0.10316 D93 -3.08094 0.00012 0.00025 0.01306 0.01331 -3.06763 D94 3.06705 0.00010 0.00379 0.00555 0.00933 3.07638 D95 -0.10705 0.00012 -0.00224 0.01487 0.01263 -0.09442 D96 -2.52541 -0.00067 -0.02432 -0.08416 -0.10847 -2.63389 D97 0.64608 -0.00007 -0.02556 -0.07172 -0.09729 0.54879 D98 1.63175 -0.00079 -0.02388 -0.08362 -0.10749 1.52427 D99 -1.47994 -0.00019 -0.02511 -0.07118 -0.09630 -1.57624 D100 -0.40966 -0.00064 -0.02298 -0.08132 -0.10429 -0.51395 D101 2.76183 -0.00004 -0.02422 -0.06888 -0.09311 2.66873 D102 3.12283 -0.00042 -0.00165 -0.01371 -0.01539 3.10743 D103 0.01054 0.00019 -0.00281 -0.00133 -0.00410 0.00643 D104 1.13066 -0.00114 -0.00262 -0.02962 -0.03225 1.09841 D105 -3.00537 -0.00014 -0.00368 -0.03274 -0.03641 -3.04178 D106 -0.90873 -0.00129 -0.00258 -0.03306 -0.03565 -0.94438 D107 -2.04264 -0.00106 -0.00851 -0.02058 -0.02909 -2.07173 D108 0.10451 -0.00007 -0.00957 -0.02369 -0.03325 0.07126 D109 2.20116 -0.00121 -0.00847 -0.02402 -0.03250 2.16866 D110 -1.46985 -0.00153 0.00317 0.00727 0.01045 -1.45941 D111 1.78538 -0.00183 0.00663 0.01075 0.01739 1.80277 D112 2.67377 0.00287 0.00068 0.00808 0.00875 2.68252 D113 -0.35418 0.00257 0.00414 0.01156 0.01570 -0.33848 D114 0.58285 -0.00010 0.00196 0.00561 0.00758 0.59043 D115 -2.44509 -0.00040 0.00542 0.00910 0.01452 -2.43058 D116 3.02194 -0.00205 -0.00752 -0.01092 -0.01845 3.00349 D117 0.93637 -0.00223 -0.00721 -0.00882 -0.01602 0.92035 D118 -1.13743 0.00030 -0.00786 -0.00584 -0.01368 -1.15111 D119 -1.09432 -0.00164 -0.00760 -0.01162 -0.01924 -1.11356 D120 3.10330 -0.00182 -0.00729 -0.00952 -0.01681 3.08649 D121 1.02950 0.00071 -0.00793 -0.00655 -0.01447 1.01503 D122 0.95423 -0.00026 -0.00826 -0.00729 -0.01557 0.93866 D123 -1.13134 -0.00044 -0.00795 -0.00519 -0.01314 -1.14448 D124 3.07804 0.00209 -0.00860 -0.00222 -0.01080 3.06724 D125 -3.04302 0.00006 -0.00253 0.00059 -0.00191 -3.04493 D126 0.11661 0.00002 0.00153 0.00953 0.01103 0.12764 D127 -0.01657 0.00036 -0.00605 -0.00302 -0.00903 -0.02561 D128 -3.14013 0.00032 -0.00198 0.00592 0.00390 -3.13623 D129 -3.03462 0.00139 -0.00137 0.10487 0.10351 -2.93111 D130 -0.94066 0.00209 -0.00070 0.10400 0.10326 -0.83740 D131 1.11507 -0.00177 -0.00117 0.09618 0.09504 1.21011 D132 0.32826 -0.00013 -0.03734 -0.11340 -0.15071 0.17755 D133 -2.84415 -0.00065 -0.03729 -0.11997 -0.15724 -3.00139 D134 2.53791 -0.00031 -0.03839 -0.12160 -0.15999 2.37793 D135 -0.63449 -0.00083 -0.03834 -0.12817 -0.16651 -0.80101 D136 -1.68758 -0.00054 -0.03972 -0.12564 -0.16538 -1.85295 D137 1.42320 -0.00106 -0.03966 -0.13222 -0.17191 1.25130 D138 -0.86714 -0.00047 0.00013 -0.01383 -0.01372 -0.88087 D139 1.11954 -0.00056 -0.00135 -0.01787 -0.01926 1.10029 D140 -3.09883 0.00021 0.00184 -0.00175 0.00010 -3.09873 D141 -1.11214 0.00012 0.00035 -0.00579 -0.00543 -1.11757 D142 1.12296 0.00020 0.00197 -0.00194 0.00005 1.12301 D143 3.10965 0.00012 0.00048 -0.00598 -0.00548 3.10417 D144 3.03186 -0.00001 -0.00165 -0.00708 -0.00875 3.02311 D145 0.89024 -0.00003 -0.00249 -0.01019 -0.01269 0.87754 D146 -1.14975 -0.00004 -0.00235 -0.01001 -0.01237 -1.16212 D147 -1.03099 0.00002 -0.00146 -0.01068 -0.01212 -1.04311 D148 3.11057 -0.00000 -0.00230 -0.01379 -0.01607 3.09451 D149 1.07059 -0.00002 -0.00216 -0.01361 -0.01574 1.05485 D150 1.01437 0.00002 -0.00060 -0.00614 -0.00675 1.00763 D151 -1.12725 0.00000 -0.00143 -0.00925 -0.01069 -1.13794 D152 3.11595 -0.00001 -0.00129 -0.00907 -0.01037 3.10559 D153 -3.09394 0.00018 0.00076 0.00171 0.00246 -3.09148 D154 0.01724 -0.00032 0.00082 -0.00470 -0.00387 0.01337 D155 2.95108 -0.00003 -0.00762 -0.01427 -0.02190 2.92918 D156 -1.16129 -0.00002 -0.00677 -0.01305 -0.01981 -1.18110 D157 0.88453 0.00002 -0.00794 -0.01529 -0.02323 0.86130 D158 -1.19961 -0.00003 -0.00732 -0.01313 -0.02046 -1.22008 D159 0.97120 -0.00002 -0.00647 -0.01191 -0.01838 0.95282 D160 3.01702 0.00002 -0.00764 -0.01415 -0.02179 2.99523 D161 0.83656 0.00004 -0.00651 -0.00960 -0.01611 0.82045 D162 3.00737 0.00005 -0.00565 -0.00838 -0.01402 2.99335 D163 -1.22999 0.00008 -0.00683 -0.01062 -0.01744 -1.24743 D164 2.27589 0.00026 0.02330 0.06179 0.08511 2.36100 D165 -0.88379 0.00027 0.01922 0.05272 0.07191 -0.81188 D166 0.11453 0.00012 0.02204 0.05777 0.07984 0.19437 D167 -3.04515 0.00013 0.01795 0.04870 0.06664 -2.97851 D168 -1.93383 0.00029 0.02348 0.06257 0.08607 -1.84776 D169 1.18968 0.00030 0.01940 0.05350 0.07287 1.26254 Item Value Threshold Converged? Maximum Force 0.029900 0.002500 NO RMS Force 0.002780 0.001667 NO Maximum Displacement 0.685607 0.010000 NO RMS Displacement 0.161608 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.517189 -4.265517 1.706887 2 6 0 7.640591 -2.818945 1.462509 3 6 0 8.010449 -2.193022 2.809970 4 8 0 8.902792 -2.630159 3.505603 5 8 0 7.292327 -1.111756 3.167862 6 6 0 6.373592 -2.271073 0.755167 7 6 0 6.719271 -1.488167 -0.527511 8 6 0 5.463840 -1.128193 -1.314708 9 8 0 4.940997 -1.905869 -2.105652 10 7 0 4.908084 0.087177 -1.019083 11 6 0 3.762483 0.581562 -1.754699 12 6 0 3.764042 2.120136 -1.585274 13 8 0 4.664873 2.679679 -0.964104 14 6 0 2.457349 -0.074944 -1.231589 15 16 0 1.144022 -0.028515 -2.537944 16 7 0 2.738746 2.792648 -2.163476 17 6 0 2.533078 4.209184 -1.944906 18 6 0 1.298359 4.565844 -1.115319 19 8 0 0.785040 5.659960 -1.142324 20 8 0 0.855411 3.531801 -0.376656 21 7 0 -3.325182 1.884064 2.111194 22 6 0 -3.782222 3.007831 2.905350 23 6 0 -5.232636 3.407901 2.654998 24 8 0 -5.665144 4.528991 2.783025 25 8 0 -5.999406 2.346876 2.319007 26 6 0 -2.459601 2.036784 1.080149 27 8 0 -1.908678 3.100565 0.792102 28 6 0 -2.180460 0.722145 0.296799 29 7 0 -3.385914 0.191318 -0.345742 30 6 0 -1.094197 0.961992 -0.747493 31 16 0 -0.574792 -0.631571 -1.530399 32 6 0 -6.982845 -3.151318 -0.837692 33 6 0 -7.166321 -4.666976 -0.676039 34 8 0 -8.206677 -5.196072 -0.347385 35 8 0 -6.054461 -5.368719 -0.983187 36 7 0 -8.120966 -2.392399 -0.327837 37 6 0 -5.668440 -2.644839 -0.219100 38 6 0 -5.422841 -1.162582 -0.535059 39 6 0 -4.296625 -0.586705 0.308893 40 8 0 -4.220571 -0.778126 1.524192 41 1 0 8.362274 -4.582676 2.181128 42 1 0 7.481676 -4.748415 0.810185 43 1 0 8.522252 -2.578477 0.839594 44 1 0 7.645183 -0.823461 4.031858 45 1 0 5.722307 -3.116418 0.512456 46 1 0 5.806952 -1.620056 1.422859 47 1 0 7.337051 -2.102137 -1.191947 48 1 0 7.298103 -0.590859 -0.267967 49 1 0 5.430854 0.816600 -0.537634 50 1 0 3.882664 0.342816 -2.821351 51 1 0 2.651500 -1.122367 -0.998693 52 1 0 2.097532 0.441067 -0.337117 53 1 0 1.986884 2.267651 -2.592027 54 1 0 2.441984 4.744217 -2.895320 55 1 0 3.420800 4.589980 -1.430648 56 1 0 -0.000093 3.781618 0.037234 57 1 0 -3.768226 0.972087 2.223944 58 1 0 -3.689205 2.765500 3.972286 59 1 0 -3.149976 3.869115 2.692024 60 1 0 -6.908637 2.685409 2.209223 61 1 0 -1.852929 -0.030680 1.024900 62 1 0 -3.484191 0.328834 -1.342914 63 1 0 -0.225002 1.407775 -0.268287 64 1 0 -1.440547 1.654706 -1.519564 65 1 0 -6.939760 -2.987294 -1.926126 66 1 0 -6.289262 -6.312768 -0.893399 67 1 0 -8.976548 -2.778591 -0.724657 68 1 0 -8.200259 -2.559766 0.675985 69 1 0 -4.836998 -3.258034 -0.578114 70 1 0 -5.706290 -2.765591 0.870567 71 1 0 -5.228489 -1.023013 -1.606368 72 1 0 -6.336180 -0.603493 -0.298757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759049 0.0289076 0.0246813 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4960.8088790315 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07647827 A.U. after 15 cycles Convg = 0.8681D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.027568048 RMS 0.002537513 Step number 20 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -1.96209 0.00090 0.00220 0.00230 0.00231 Eigenvalues --- 0.00257 0.00327 0.00539 0.00719 0.00734 Eigenvalues --- 0.00762 0.00811 0.01215 0.01389 0.01429 Eigenvalues --- 0.01430 0.01442 0.01453 0.01565 0.01751 Eigenvalues --- 0.01790 0.01850 0.01933 0.02036 0.02061 Eigenvalues --- 0.02085 0.02123 0.02152 0.02246 0.02298 Eigenvalues --- 0.02395 0.02458 0.02568 0.02767 0.02916 Eigenvalues --- 0.03068 0.03351 0.03496 0.03505 0.03781 Eigenvalues --- 0.03971 0.03974 0.03979 0.04167 0.04292 Eigenvalues --- 0.04326 0.04371 0.04453 0.04580 0.04597 Eigenvalues --- 0.04681 0.04764 0.04768 0.04770 0.04920 Eigenvalues --- 0.05066 0.05176 0.05293 0.05326 0.05373 Eigenvalues --- 0.05471 0.05507 0.05563 0.05648 0.05725 Eigenvalues --- 0.06466 0.06791 0.07051 0.07095 0.07333 Eigenvalues --- 0.07494 0.07668 0.08028 0.08127 0.08516 Eigenvalues --- 0.09481 0.09522 0.10562 0.10690 0.10954 Eigenvalues --- 0.11222 0.11585 0.12070 0.12725 0.12861 Eigenvalues --- 0.12947 0.13582 0.13895 0.14029 0.14625 Eigenvalues --- 0.15174 0.15772 0.15846 0.15951 0.15995 Eigenvalues --- 0.16001 0.16002 0.16005 0.16024 0.16036 Eigenvalues --- 0.16664 0.17296 0.17919 0.18622 0.18730 Eigenvalues --- 0.19151 0.19284 0.19506 0.20229 0.20494 Eigenvalues --- 0.21636 0.21896 0.21933 0.22029 0.22072 Eigenvalues --- 0.22195 0.22395 0.22827 0.23428 0.23805 Eigenvalues --- 0.24403 0.24522 0.24736 0.24854 0.24920 Eigenvalues --- 0.24971 0.24987 0.24992 0.25002 0.25016 Eigenvalues --- 0.25064 0.25114 0.25181 0.25219 0.25745 Eigenvalues --- 0.26256 0.26548 0.26886 0.27066 0.27136 Eigenvalues --- 0.27516 0.27766 0.27938 0.29846 0.33833 Eigenvalues --- 0.34120 0.34172 0.34208 0.34222 0.34257 Eigenvalues --- 0.34259 0.34300 0.34301 0.34305 0.34350 Eigenvalues --- 0.34356 0.34369 0.34396 0.34448 0.34461 Eigenvalues --- 0.34466 0.34523 0.34643 0.34709 0.35047 Eigenvalues --- 0.35250 0.35499 0.35884 0.36713 0.37470 Eigenvalues --- 0.38196 0.38206 0.38438 0.38662 0.39018 Eigenvalues --- 0.43174 0.43933 0.43946 0.43994 0.44002 Eigenvalues --- 0.45024 0.46474 0.46702 0.51993 0.60509 Eigenvalues --- 0.60871 0.61236 0.62585 0.64682 0.66064 Eigenvalues --- 0.66814 0.67047 0.70855 0.76641 0.76904 Eigenvalues --- 0.77062 0.80904 0.89847 0.91893 0.92079 Eigenvalues --- 0.92336 0.93330 0.93628 0.93987 0.94148 Eigenvalues --- 0.94311 0.94378 1.00009 1.02836 3.92229 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.962087 Eigenvector: 1 R1 0.00419 R2 0.00080 R3 0.00725 R4 0.08594 R5 0.05738 R6 -0.01295 R7 -0.02353 R8 0.05404 R9 -0.00111 R10 0.07840 R11 0.00898 R12 0.03128 R13 -0.01283 R14 0.00921 R15 -0.11119 R16 -0.00199 R17 -0.00938 R18 -0.03205 R19 -0.01580 R20 0.01050 R21 -0.05747 R22 -0.00458 R23 -0.02734 R24 0.03284 R25 -0.02169 R26 0.00445 R27 0.02374 R28 -0.11655 R29 -0.02580 R30 0.01370 R31 0.01040 R32 -0.00686 R33 0.00576 R34 0.01104 R35 0.05215 R36 -0.00969 R37 -0.02673 R38 -0.01507 R39 0.03350 R40 -0.02272 R41 -0.00225 R42 0.00595 R43 -0.00391 R44 0.05005 R45 -0.00968 R46 -0.00486 R47 -0.04202 R48 0.00732 R49 -0.08574 R50 -0.00351 R51 -0.04952 R52 -0.00416 R53 -0.02422 R54 -0.01491 R55 0.00242 R56 -0.00643 R57 0.00538 R58 -0.00183 R59 -0.01258 R60 -0.00819 R61 0.03845 R62 -0.00996 R63 0.00089 R64 -0.00215 R65 0.03112 R66 0.00152 R67 -0.00189 R68 -0.03343 R69 0.00033 R70 -0.01003 R71 0.03475 A1 -0.01120 A2 0.01614 A3 -0.00755 A4 -0.15752 A5 -0.07277 A6 0.03419 A7 0.28848 A8 0.00179 A9 -0.08499 A10 -0.09246 A11 0.20509 A12 -0.11033 A13 0.00119 A14 0.30539 A15 -0.08242 A16 -0.13448 A17 -0.18535 A18 0.02872 A19 0.05276 A20 -0.05872 A21 0.01304 A22 0.04423 A23 -0.00181 A24 0.00854 A25 -0.00495 A26 0.06028 A27 -0.03014 A28 -0.02988 A29 -0.02004 A30 -0.03773 A31 0.06002 A32 0.01293 A33 0.02280 A34 0.00830 A35 0.00013 A36 0.00963 A37 -0.05172 A38 -0.01784 A39 0.08953 A40 -0.07118 A41 -0.19413 A42 0.07550 A43 0.00342 A44 -0.00397 A45 0.12220 A46 -0.00309 A47 0.00166 A48 -0.07310 A49 0.10513 A50 -0.03904 A51 0.07026 A52 -0.04022 A53 -0.00080 A54 0.01842 A55 -0.06302 A56 0.01143 A57 0.01385 A58 0.00054 A59 -0.01431 A60 0.03351 A61 -0.01024 A62 -0.00524 A63 0.01785 A64 0.02086 A65 -0.01574 A66 0.00357 A67 -0.00426 A68 -0.01313 A69 0.00842 A70 0.01524 A71 -0.01210 A72 -0.00166 A73 -0.00703 A74 0.05650 A75 -0.05626 A76 -0.00114 A77 -0.02185 A78 0.01748 A79 -0.02752 A80 -0.01345 A81 0.02829 A82 0.01758 A83 -0.02906 A84 0.01927 A85 0.01082 A86 0.04327 A87 -0.01605 A88 -0.00648 A89 -0.00609 A90 -0.03223 A91 0.01680 A92 -0.12995 A93 0.00667 A94 0.00899 A95 -0.01424 A96 -0.00733 A97 0.00098 A98 0.00427 A99 -0.01884 A100 -0.00268 A101 0.02367 A102 -0.00557 A103 -0.00317 A104 0.00904 A105 0.00174 A106 0.01417 A107 -0.00558 A108 -0.00485 A109 -0.00284 A110 -0.00541 A111 0.00401 A112 -0.02055 A113 0.00909 A114 0.01181 A115 0.00454 A116 -0.00479 A117 0.00070 A118 0.02775 A119 -0.04902 A120 0.02055 D1 0.07982 D2 -0.12376 D3 0.01249 D4 0.08620 D5 -0.11738 D6 0.01886 D7 -0.03831 D8 0.13207 D9 -0.06236 D10 0.10801 D11 -0.01472 D12 0.15566 D13 0.17816 D14 0.08443 D15 0.02360 D16 0.23322 D17 0.13949 D18 0.07866 D19 0.11651 D20 0.02278 D21 -0.03805 D22 -0.09113 D23 0.07867 D24 -0.03516 D25 -0.00448 D26 -0.03342 D27 -0.00566 D28 0.02502 D29 -0.00392 D30 0.01850 D31 0.04918 D32 0.02024 D33 0.01514 D34 0.01790 D35 -0.00364 D36 -0.00088 D37 -0.00609 D38 -0.00333 D39 0.02004 D40 0.00026 D41 0.02674 D42 0.00696 D43 0.00688 D44 -0.01484 D45 0.02960 D46 0.00651 D47 -0.01521 D48 0.02923 D49 0.05245 D50 0.10689 D51 0.08934 D52 0.14378 D53 0.03080 D54 0.08524 D55 0.06641 D56 -0.00747 D57 0.03970 D58 0.03442 D59 -0.03946 D60 0.00771 D61 0.05796 D62 -0.01593 D63 0.03125 D64 -0.00039 D65 0.03907 D66 0.05584 D67 0.09530 D68 0.04223 D69 0.06334 D70 0.00137 D71 0.00766 D72 0.08532 D73 0.04053 D74 0.04936 D75 0.06499 D76 0.02019 D77 0.02902 D78 0.00848 D79 0.01778 D80 0.01813 D81 0.02743 D82 0.00953 D83 0.01883 D84 -0.04754 D85 -0.03785 D86 0.00868 D87 0.00576 D88 0.00893 D89 -0.00948 D90 -0.01240 D91 -0.00923 D92 0.04086 D93 0.00638 D94 0.05655 D95 0.02207 D96 0.00907 D97 -0.02988 D98 0.01873 D99 -0.02023 D100 0.01786 D101 -0.02109 D102 0.02131 D103 -0.01765 D104 0.04290 D105 0.02306 D106 0.03779 D107 0.01031 D108 -0.00953 D109 0.00519 D110 0.05989 D111 0.04894 D112 0.06232 D113 0.05137 D114 0.03192 D115 0.02097 D116 0.02180 D117 0.01279 D118 0.00613 D119 -0.00305 D120 -0.01206 D121 -0.01872 D122 0.03410 D123 0.02510 D124 0.01843 D125 0.01440 D126 0.03970 D127 0.02600 D128 0.05130 D129 -0.01814 D130 -0.01563 D131 -0.01695 D132 -0.03721 D133 0.02663 D134 -0.03435 D135 0.02949 D136 -0.03325 D137 0.03059 D138 0.00586 D139 0.01095 D140 -0.00553 D141 -0.00044 D142 -0.00718 D143 -0.00209 D144 -0.00330 D145 -0.00538 D146 -0.00422 D147 0.00682 D148 0.00474 D149 0.00590 D150 0.00638 D151 0.00430 D152 0.00546 D153 -0.02950 D154 0.03228 D155 -0.00281 D156 -0.00516 D157 0.00779 D158 -0.00211 D159 -0.00446 D160 0.00850 D161 -0.00206 D162 -0.00441 D163 0.00854 D164 0.02205 D165 -0.00485 D166 0.02200 D167 -0.00490 D168 0.02149 D169 -0.00541 Cosine: 0.835 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.42535 -0.42535 Cosine: 0.835 > 0.500 Length: 1.205 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.22078764 RMS(Int)= 0.00934996 Iteration 2 RMS(Cart)= 0.01989213 RMS(Int)= 0.00025349 Iteration 3 RMS(Cart)= 0.00018776 RMS(Int)= 0.00022681 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022681 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78215 -0.00118 -0.00059 -0.00668 -0.00727 2.77487 R2 1.92684 -0.00030 0.00009 0.00001 0.00010 1.92693 R3 1.92578 -0.00014 0.00016 0.00054 0.00069 1.92648 R4 2.89333 -0.00154 0.00066 0.00420 0.00487 2.89820 R5 2.93108 -0.00289 0.00105 -0.00048 0.00057 2.93165 R6 2.08998 0.00120 -0.00023 0.00071 0.00048 2.09046 R7 2.29216 0.00057 0.00020 -0.00088 -0.00068 2.29148 R8 2.54442 0.00298 -0.00165 0.00258 0.00094 2.54536 R9 1.84586 -0.00052 0.00017 0.00048 0.00065 1.84650 R10 2.91392 -0.00011 0.00065 0.00525 0.00590 2.91982 R11 2.06810 0.00030 -0.00036 -0.00102 -0.00138 2.06672 R12 2.06207 0.00127 -0.00010 0.00253 0.00243 2.06449 R13 2.88167 -0.00074 0.00007 -0.00160 -0.00153 2.88015 R14 2.07016 -0.00017 0.00024 0.00102 0.00126 2.07143 R15 2.07661 -0.00068 -0.00026 -0.00639 -0.00665 2.06996 R16 2.31731 0.00173 -0.00042 0.00014 -0.00028 2.31704 R17 2.58650 -0.00084 -0.00005 -0.00318 -0.00323 2.58327 R18 2.73714 -0.00084 -0.00065 -0.00736 -0.00801 2.72913 R19 1.92450 -0.00213 0.00046 -0.00177 -0.00131 1.92319 R20 2.92506 0.00075 0.00101 0.00183 0.00284 2.92790 R21 2.93244 -0.00336 0.00045 0.00077 0.00122 2.93366 R22 2.07800 0.00006 -0.00067 -0.00108 -0.00175 2.07625 R23 2.32247 0.00117 -0.00045 -0.00221 -0.00266 2.31981 R24 2.56183 0.00311 0.00042 0.00239 0.00281 2.56464 R25 3.50163 -0.00030 -0.00167 -0.00317 -0.00484 3.49679 R26 2.06061 -0.00034 0.00040 0.00051 0.00091 2.06152 R27 2.06648 0.00006 0.00032 0.00238 0.00270 2.06918 R28 3.93369 -0.00371 0.00195 -0.00043 0.00152 3.93521 R29 2.73628 0.00077 0.00044 0.00052 0.00096 2.73725 R30 1.91280 0.00172 -0.00045 0.00233 0.00188 1.91468 R31 2.89070 0.00248 0.00102 -0.00002 0.00101 2.89170 R32 2.06823 0.00002 -0.00015 -0.00101 -0.00116 2.06707 R33 2.06795 -0.00010 -0.00009 0.00023 0.00014 2.06809 R34 2.28439 -0.00029 0.00022 0.00114 0.00136 2.28576 R35 2.54312 0.00377 -0.00124 0.00125 0.00001 2.54313 R36 1.85694 0.00170 0.00077 0.00305 0.00382 1.86076 R37 2.74005 -0.00043 -0.00008 -0.00357 -0.00365 2.73640 R38 2.56029 -0.00153 -0.00032 -0.00470 -0.00502 2.55527 R39 1.92780 0.00103 -0.00019 0.00241 0.00222 1.93002 R40 2.88233 0.00004 0.00033 -0.00007 0.00026 2.88259 R41 2.07503 0.00001 -0.00014 -0.00044 -0.00058 2.07445 R42 2.05889 0.00024 0.00003 0.00088 0.00091 2.05980 R43 2.28360 -0.00074 0.00028 -0.00004 0.00023 2.28383 R44 2.55400 0.00186 -0.00157 0.00200 0.00043 2.55443 R45 1.84513 -0.00034 0.00019 0.00027 0.00045 1.84559 R46 2.32837 0.00181 0.00050 0.00051 0.00100 2.32937 R47 2.93962 -0.00028 -0.00060 -0.00376 -0.00436 2.93526 R48 2.76944 0.00031 -0.00021 -0.00176 -0.00196 2.76747 R49 2.88333 -0.00364 -0.00023 -0.00315 -0.00338 2.87995 R50 2.07367 -0.00035 0.00024 -0.00035 -0.00012 2.07355 R51 2.57950 -0.00092 0.00030 -0.00246 -0.00216 2.57735 R52 1.91126 -0.00017 0.00009 0.00028 0.00038 1.91164 R53 3.49582 0.00001 -0.00052 -0.00072 -0.00124 3.49458 R54 2.05612 0.00021 -0.00055 -0.00198 -0.00253 2.05359 R55 2.06656 0.00008 0.00011 0.00038 0.00049 2.06704 R56 2.90122 -0.00007 -0.00053 -0.00159 -0.00212 2.89910 R57 2.75876 -0.00047 -0.00050 -0.00369 -0.00419 2.75457 R58 2.90725 0.00039 0.00068 0.00407 0.00475 2.91201 R59 2.08166 -0.00015 -0.00012 -0.00110 -0.00122 2.08044 R60 2.29140 -0.00125 0.00016 -0.00091 -0.00075 2.29065 R61 2.55149 0.00238 -0.00092 0.00349 0.00257 2.55406 R62 1.84616 -0.00045 0.00010 -0.00018 -0.00008 1.84608 R63 1.92588 0.00004 -0.00002 -0.00015 -0.00017 1.92571 R64 1.92896 0.00005 -0.00002 -0.00036 -0.00038 1.92858 R65 2.90135 -0.00003 -0.00059 0.00043 -0.00016 2.90119 R66 2.06681 0.00009 -0.00002 0.00000 -0.00002 2.06679 R67 2.07301 -0.00009 0.00010 -0.00012 -0.00001 2.07300 R68 2.87353 -0.00104 0.00065 -0.00078 -0.00013 2.87340 R69 2.07436 -0.00023 0.00009 0.00012 0.00021 2.07457 R70 2.07234 -0.00014 0.00031 0.00020 0.00050 2.07284 R71 2.32933 0.00238 -0.00040 0.00098 0.00058 2.32991 A1 1.88952 0.00056 -0.00098 -0.00143 -0.00241 1.88711 A2 1.89912 -0.00014 -0.00068 -0.00030 -0.00098 1.89814 A3 1.86580 0.00016 -0.00016 0.00230 0.00213 1.86793 A4 1.85027 0.00075 0.00120 0.00564 0.00679 1.85706 A5 1.93295 0.00031 0.00067 0.00015 0.00076 1.93372 A6 1.95405 0.00023 -0.00053 0.00401 0.00350 1.95755 A7 2.04235 -0.00241 0.00158 0.00376 0.00530 2.04764 A8 1.78669 0.00110 -0.00235 -0.00640 -0.00874 1.77795 A9 1.89392 0.00009 -0.00078 -0.00706 -0.00783 1.88610 A10 2.13543 0.00102 -0.00091 -0.00280 -0.00375 2.13168 A11 2.01904 -0.00450 0.00188 0.00488 0.00673 2.02577 A12 2.12862 0.00347 -0.00095 -0.00198 -0.00296 2.12566 A13 1.85403 -0.00139 0.00093 0.00171 0.00265 1.85668 A14 1.95581 0.00301 -0.00218 0.00434 0.00214 1.95795 A15 1.89064 -0.00081 0.00035 -0.00308 -0.00273 1.88791 A16 1.93464 -0.00176 0.00040 -0.00842 -0.00807 1.92657 A17 1.91890 -0.00128 0.00232 0.00151 0.00384 1.92274 A18 1.89916 0.00007 -0.00203 -0.00306 -0.00513 1.89403 A19 1.86242 0.00064 0.00142 0.00903 0.01046 1.87288 A20 1.94412 -0.00067 0.00107 0.00186 0.00289 1.94701 A21 1.92452 -0.00046 0.00144 0.00719 0.00861 1.93313 A22 1.91368 0.00072 -0.00239 -0.01077 -0.01315 1.90053 A23 1.85821 0.00060 -0.00024 0.00256 0.00227 1.86048 A24 1.94209 -0.00028 0.00077 0.00111 0.00187 1.94396 A25 1.87953 0.00008 -0.00059 -0.00144 -0.00200 1.87753 A26 2.13445 0.00007 0.00006 0.00542 0.00546 2.13991 A27 2.01795 -0.00068 0.00062 -0.00026 0.00034 2.01829 A28 2.12859 0.00062 -0.00065 -0.00443 -0.00510 2.12349 A29 2.11127 0.00050 -0.00064 -0.00594 -0.00672 2.10455 A30 2.12901 -0.00063 0.00290 0.00351 0.00627 2.13529 A31 1.98409 0.00017 0.00153 0.00453 0.00591 1.98999 A32 1.85760 0.00310 0.00026 -0.00679 -0.00652 1.85108 A33 1.92795 0.00369 0.00060 -0.00062 -0.00004 1.92791 A34 1.90932 -0.00247 -0.00056 -0.00243 -0.00298 1.90634 A35 1.96543 -0.00997 -0.00116 0.00031 -0.00087 1.96457 A36 1.89850 0.00398 -0.00022 0.01201 0.01179 1.91030 A37 1.90399 0.00177 0.00104 -0.00241 -0.00139 1.90260 A38 2.10436 0.00217 -0.00075 -0.00316 -0.00395 2.10042 A39 2.03270 -0.00586 0.00210 0.01144 0.01351 2.04621 A40 2.14608 0.00371 -0.00136 -0.00842 -0.00981 2.13627 A41 1.92607 -0.00062 -0.00172 -0.00881 -0.01054 1.91554 A42 1.90565 0.00518 0.00226 0.00000 0.00223 1.90788 A43 1.93141 -0.00594 -0.00032 0.00582 0.00551 1.93692 A44 1.87637 0.00007 0.00085 -0.00618 -0.00535 1.87102 A45 1.90883 0.00111 0.00077 0.01115 0.01194 1.92076 A46 1.91468 0.00040 -0.00182 -0.00236 -0.00418 1.91050 A47 1.80981 -0.01191 0.00062 0.01402 0.01464 1.82445 A48 2.12745 0.00425 -0.00191 -0.01655 -0.02078 2.10666 A49 2.07722 -0.00271 0.00054 0.00696 0.00493 2.08215 A50 2.05534 -0.00168 -0.00207 -0.00759 -0.01191 2.04343 A51 2.00932 -0.00121 0.00125 0.01661 0.01786 2.02719 A52 1.93797 0.00098 -0.00155 -0.00755 -0.00911 1.92886 A53 1.87144 0.00011 -0.00001 0.00330 0.00331 1.87474 A54 1.86480 -0.00078 -0.00032 -0.00016 -0.00047 1.86433 A55 1.89525 0.00127 0.00032 -0.01151 -0.01124 1.88402 A56 1.88125 -0.00031 0.00031 -0.00192 -0.00163 1.87962 A57 2.14321 -0.00120 -0.00094 -0.00652 -0.00750 2.13572 A58 1.96513 0.00370 -0.00007 0.00030 0.00019 1.96532 A59 2.17480 -0.00249 0.00101 0.00636 0.00733 2.18213 A60 1.89906 0.00287 0.00188 0.00702 0.00890 1.90797 A61 2.13037 -0.00007 0.00042 0.00308 0.00349 2.13386 A62 2.08912 0.00021 -0.00014 -0.00320 -0.00335 2.08577 A63 2.05143 -0.00013 -0.00029 -0.00066 -0.00096 2.05047 A64 1.99668 0.00095 0.00093 0.01280 0.01372 2.01040 A65 1.91181 0.00005 -0.00050 -0.00378 -0.00426 1.90754 A66 1.89919 -0.00007 0.00010 0.00174 0.00183 1.90102 A67 1.87331 -0.00043 -0.00018 -0.00485 -0.00504 1.86828 A68 1.88845 -0.00046 -0.00002 -0.00473 -0.00480 1.88365 A69 1.89183 -0.00008 -0.00038 -0.00188 -0.00228 1.88955 A70 2.17280 -0.00049 -0.00166 -0.00717 -0.00884 2.16396 A71 1.95453 0.00064 0.00121 0.00516 0.00636 1.96089 A72 2.15508 -0.00015 0.00039 0.00217 0.00256 2.15764 A73 1.85883 -0.00044 0.00033 -0.00032 0.00001 1.85884 A74 2.16626 0.00025 -0.00006 0.00201 0.00195 2.16821 A75 1.98516 0.00152 -0.00045 -0.01036 -0.01082 1.97434 A76 2.13139 -0.00178 0.00052 0.00848 0.00900 2.14038 A77 1.95983 0.00326 0.00001 -0.01276 -0.01273 1.94709 A78 1.91725 -0.00807 0.00079 0.01630 0.01708 1.93433 A79 1.87467 0.00168 -0.00089 -0.00730 -0.00819 1.86648 A80 1.92032 0.00350 -0.00101 -0.00433 -0.00528 1.91504 A81 1.86286 -0.00176 0.00093 0.00869 0.00959 1.87244 A82 1.92781 0.00160 0.00017 -0.00098 -0.00079 1.92702 A83 2.14715 -0.00014 0.00039 -0.00350 -0.00312 2.14403 A84 2.05212 0.00021 -0.00038 0.00112 0.00073 2.05285 A85 2.07774 -0.00006 -0.00013 0.00178 0.00164 2.07938 A86 1.93279 0.01215 0.00309 0.00583 0.00892 1.94171 A87 1.90890 -0.00302 -0.00080 0.00181 0.00102 1.90991 A88 1.93618 -0.00277 0.00010 -0.00099 -0.00088 1.93530 A89 1.89128 -0.00445 -0.00148 -0.00310 -0.00459 1.88670 A90 1.91325 -0.00319 -0.00106 -0.00493 -0.00600 1.90725 A91 1.88013 0.00090 0.00003 0.00120 0.00122 1.88135 A92 1.75903 -0.02757 -0.00336 0.00701 0.00365 1.76268 A93 1.96413 0.00021 0.00121 0.00802 0.00915 1.97328 A94 1.96576 -0.00103 -0.00211 -0.01318 -0.01529 1.95047 A95 1.82938 0.00056 0.00086 0.00416 0.00490 1.83428 A96 1.93317 0.00050 -0.00064 -0.00163 -0.00224 1.93094 A97 1.87357 -0.00012 0.00122 0.00675 0.00791 1.88148 A98 1.89110 -0.00009 -0.00030 -0.00320 -0.00349 1.88761 A99 2.16742 0.00076 0.00124 0.00608 0.00728 2.17470 A100 1.97223 -0.00065 -0.00179 -0.00977 -0.01160 1.96062 A101 2.14291 -0.00012 0.00051 0.00430 0.00477 2.14767 A102 1.85815 -0.00012 0.00070 0.00255 0.00325 1.86140 A103 1.89812 0.00041 0.00053 0.00314 0.00368 1.90180 A104 1.89523 -0.00004 -0.00051 -0.00255 -0.00306 1.89217 A105 1.82923 -0.00013 -0.00082 -0.00455 -0.00537 1.82385 A106 1.95170 0.00034 -0.00031 0.00182 0.00151 1.95321 A107 1.91021 -0.00008 -0.00004 -0.00213 -0.00217 1.90803 A108 1.91101 -0.00001 -0.00065 -0.00170 -0.00235 1.90865 A109 1.93063 -0.00023 0.00072 0.00042 0.00114 1.93177 A110 1.89253 -0.00011 0.00001 -0.00068 -0.00067 1.89186 A111 1.86563 0.00008 0.00028 0.00229 0.00257 1.86820 A112 1.94968 -0.00025 0.00148 0.00117 0.00265 1.95233 A113 1.93042 0.00010 0.00025 0.00244 0.00269 1.93311 A114 1.89086 0.00022 -0.00041 0.00044 0.00004 1.89090 A115 1.94162 0.00002 -0.00069 -0.00107 -0.00177 1.93984 A116 1.87987 -0.00012 -0.00032 -0.00258 -0.00290 1.87697 A117 1.86809 0.00004 -0.00041 -0.00059 -0.00100 1.86709 A118 2.03066 -0.00025 -0.00070 -0.00022 -0.00103 2.02962 A119 2.11787 0.00088 -0.00070 -0.00705 -0.00786 2.11001 A120 2.13423 -0.00061 0.00136 0.00658 0.00782 2.14205 D1 -0.89802 -0.00097 0.00024 0.02382 0.02406 -0.87395 D2 -3.13008 0.00133 -0.00299 0.01504 0.01204 -3.11804 D3 1.03677 0.00084 -0.00211 0.02121 0.01911 1.05588 D4 -2.91979 -0.00139 0.00133 0.02203 0.02336 -2.89643 D5 1.13133 0.00091 -0.00190 0.01325 0.01134 1.14267 D6 -0.98500 0.00042 -0.00102 0.01942 0.01841 -0.96659 D7 0.85110 0.00048 -0.01073 -0.13574 -0.14649 0.70461 D8 -2.30545 -0.00055 -0.01724 -0.12826 -0.14553 -2.45099 D9 3.01639 -0.00018 -0.00783 -0.12838 -0.13618 2.88020 D10 -0.14017 -0.00120 -0.01434 -0.12090 -0.13522 -0.27539 D11 -1.19907 -0.00056 -0.00959 -0.13963 -0.14922 -1.34828 D12 1.92756 -0.00159 -0.01611 -0.13215 -0.14825 1.77931 D13 -2.21816 -0.00041 0.00428 0.05201 0.05630 -2.16186 D14 -0.09823 -0.00066 0.00604 0.05457 0.06062 -0.03761 D15 1.93957 -0.00136 0.00818 0.05892 0.06709 2.00667 D16 1.94233 0.00014 0.00094 0.04139 0.04234 1.98467 D17 -2.22093 -0.00010 0.00270 0.04396 0.04665 -2.17427 D18 -0.18312 -0.00080 0.00484 0.04830 0.05313 -0.12999 D19 -0.06670 0.00014 0.00354 0.05236 0.05591 -0.01079 D20 2.05322 -0.00011 0.00530 0.05493 0.06023 2.11345 D21 -2.19216 -0.00081 0.00743 0.05927 0.06671 -2.12545 D22 -3.13109 0.00086 0.00439 0.01315 0.01754 -3.11355 D23 -0.00440 -0.00019 -0.00209 0.02059 0.01849 0.01410 D24 3.00007 0.00030 -0.00161 0.04892 0.04731 3.04738 D25 0.94093 0.00026 -0.00289 0.03997 0.03705 0.97798 D26 -1.12567 -0.00000 -0.00158 0.04399 0.04241 -1.08326 D27 0.89647 0.00022 -0.00222 0.04892 0.04671 0.94318 D28 -1.16267 0.00018 -0.00349 0.03998 0.03646 -1.12622 D29 3.05391 -0.00008 -0.00219 0.04399 0.04181 3.09572 D30 -1.13746 0.00013 -0.00407 0.03897 0.03493 -1.10253 D31 3.08659 0.00009 -0.00535 0.03003 0.02467 3.11126 D32 1.01999 -0.00017 -0.00404 0.03404 0.03003 1.05001 D33 -1.47422 0.00037 0.00934 0.05014 0.05946 -1.41477 D34 1.59754 0.00066 0.00972 0.06166 0.07139 1.66893 D35 0.62446 -0.00019 0.01154 0.06154 0.07307 0.69753 D36 -2.58696 0.00010 0.01192 0.07306 0.08500 -2.50196 D37 2.66775 0.00012 0.01111 0.06192 0.07301 2.74076 D38 -0.54367 0.00041 0.01149 0.07343 0.08494 -0.45873 D39 3.07434 -0.00044 0.00292 -0.01407 -0.01109 3.06325 D40 0.31738 -0.00062 -0.00831 -0.02158 -0.02989 0.28748 D41 -0.13682 -0.00018 0.00333 -0.00217 0.00117 -0.13565 D42 -2.89379 -0.00036 -0.00790 -0.00967 -0.01763 -2.91141 D43 -2.75038 -0.00454 0.00777 -0.04247 -0.03470 -2.78508 D44 1.39407 0.00349 0.00867 -0.03820 -0.02954 1.36453 D45 -0.70203 0.00057 0.00736 -0.03329 -0.02592 -0.72794 D46 0.03629 -0.00455 0.01852 -0.03553 -0.01701 0.01928 D47 -2.10245 0.00348 0.01942 -0.03126 -0.01185 -2.11430 D48 2.08464 0.00057 0.01812 -0.02634 -0.00823 2.07642 D49 0.04732 -0.00118 0.00326 -0.12853 -0.12527 -0.07795 D50 -3.10443 0.00120 0.00233 -0.14299 -0.14069 3.03807 D51 2.16225 -0.00051 0.00348 -0.13362 -0.13014 2.03211 D52 -0.98950 0.00187 0.00255 -0.14809 -0.14556 -1.13505 D53 -2.00820 -0.00199 0.00389 -0.12817 -0.12425 -2.13245 D54 1.12324 0.00039 0.00296 -0.14264 -0.13967 0.98357 D55 -2.73155 -0.00168 -0.00453 0.05618 0.05164 -2.67991 D56 -0.67276 0.00117 -0.00313 0.04344 0.04030 -0.63246 D57 1.43639 0.00127 -0.00413 0.04417 0.04004 1.47644 D58 1.47734 -0.00157 -0.00451 0.06499 0.06047 1.53782 D59 -2.74706 0.00127 -0.00311 0.05225 0.04913 -2.69793 D60 -0.63790 0.00137 -0.00411 0.05299 0.04888 -0.58903 D61 -0.63226 -0.00132 -0.00420 0.05127 0.04707 -0.58518 D62 1.42653 0.00152 -0.00280 0.03853 0.03573 1.46226 D63 -2.74750 0.00162 -0.00380 0.03927 0.03548 -2.71203 D64 3.00842 -0.00393 -0.01332 -0.00855 -0.02212 2.98631 D65 0.10167 -0.00294 0.01196 0.07808 0.09024 0.19191 D66 -0.14359 -0.00150 -0.01427 -0.02336 -0.03784 -0.18142 D67 -3.05034 -0.00051 0.01100 0.06327 0.07452 -2.97582 D68 -2.97211 0.01454 -0.00523 0.07960 0.07441 -2.89770 D69 1.23439 0.00860 -0.00750 0.08829 0.08075 1.31514 D70 -0.84348 0.00746 -0.00624 0.08848 0.08225 -0.76124 D71 1.44254 -0.00510 -0.00831 0.00714 -0.00117 1.44137 D72 -1.93037 -0.00117 0.01102 0.06950 0.08008 -1.85029 D73 2.23129 -0.00001 0.01173 0.06337 0.07472 2.30601 D74 0.18033 -0.00024 0.01222 0.06788 0.07973 0.26006 D75 0.97919 -0.00229 -0.01382 -0.01420 -0.02766 0.95153 D76 -1.14233 -0.00113 -0.01311 -0.02032 -0.03302 -1.17535 D77 3.08989 -0.00137 -0.01262 -0.01582 -0.02802 3.06187 D78 -2.78201 -0.00028 -0.00288 -0.07762 -0.08051 -2.86252 D79 0.35001 -0.00018 -0.00253 -0.06239 -0.06498 0.28502 D80 -0.62133 -0.00042 -0.00428 -0.07626 -0.08052 -0.70184 D81 2.51069 -0.00033 -0.00393 -0.06104 -0.06499 2.44570 D82 1.40351 -0.00056 -0.00392 -0.08436 -0.08822 1.31528 D83 -1.74766 -0.00046 -0.00357 -0.06914 -0.07270 -1.82036 D84 -3.01147 -0.00062 0.00498 -0.01151 -0.00659 -3.01806 D85 0.12034 -0.00052 0.00531 0.00395 0.00933 0.12967 D86 1.87851 -0.00015 -0.00458 -0.03140 -0.03596 1.84255 D87 -2.30088 -0.00003 -0.00455 -0.03175 -0.03630 -2.33718 D88 -0.23552 -0.00014 -0.00524 -0.03519 -0.04044 -0.27596 D89 -1.09118 -0.00025 -0.00445 -0.02587 -0.03030 -1.12147 D90 1.01262 -0.00012 -0.00442 -0.02622 -0.03064 0.98198 D91 3.07798 -0.00024 -0.00511 -0.02966 -0.03478 3.04320 D92 0.10316 0.00005 0.00173 0.01815 0.01989 0.12306 D93 -3.06763 -0.00013 0.00230 0.02317 0.02547 -3.04217 D94 3.07638 0.00018 0.00161 0.01249 0.01410 3.09049 D95 -0.09442 0.00000 0.00218 0.01750 0.01968 -0.07474 D96 -2.63389 -0.00045 -0.01876 -0.13391 -0.15267 -2.78656 D97 0.54879 -0.00025 -0.01683 -0.13821 -0.15504 0.39375 D98 1.52427 -0.00081 -0.01859 -0.13386 -0.15244 1.37183 D99 -1.57624 -0.00062 -0.01666 -0.13816 -0.15480 -1.73104 D100 -0.51395 -0.00025 -0.01804 -0.12666 -0.14472 -0.65866 D101 2.66873 -0.00005 -0.01610 -0.13096 -0.14708 2.52165 D102 3.10743 -0.00014 -0.00266 -0.00599 -0.00865 3.09878 D103 0.00643 0.00007 -0.00071 -0.00998 -0.01069 -0.00426 D104 1.09841 -0.00057 -0.00558 -0.00545 -0.01098 1.08743 D105 -3.04178 0.00038 -0.00630 -0.00812 -0.01443 -3.05621 D106 -0.94438 -0.00130 -0.00617 -0.00435 -0.01056 -0.95495 D107 -2.07173 -0.00071 -0.00503 -0.00066 -0.00563 -2.07737 D108 0.07126 0.00024 -0.00575 -0.00333 -0.00908 0.06218 D109 2.16866 -0.00144 -0.00562 0.00044 -0.00522 2.16344 D110 -1.45941 -0.00287 0.00181 0.01989 0.02173 -1.43767 D111 1.80277 -0.00302 0.00301 0.02553 0.02857 1.83134 D112 2.68252 0.00270 0.00151 0.01094 0.01243 2.69495 D113 -0.33848 0.00256 0.00272 0.01657 0.01927 -0.31921 D114 0.59043 -0.00013 0.00131 0.00937 0.01066 0.60109 D115 -2.43058 -0.00027 0.00251 0.01500 0.01749 -2.41308 D116 3.00349 -0.00230 -0.00319 -0.00560 -0.00877 2.99472 D117 0.92035 -0.00239 -0.00277 -0.00651 -0.00927 0.91108 D118 -1.15111 0.00009 -0.00237 -0.00853 -0.01087 -1.16199 D119 -1.11356 -0.00131 -0.00333 -0.01353 -0.01686 -1.13042 D120 3.08649 -0.00140 -0.00291 -0.01445 -0.01736 3.06913 D121 1.01503 0.00108 -0.00250 -0.01646 -0.01896 0.99607 D122 0.93866 -0.00036 -0.00269 -0.00610 -0.00881 0.92985 D123 -1.14448 -0.00044 -0.00227 -0.00702 -0.00931 -1.15379 D124 3.06724 0.00203 -0.00187 -0.00903 -0.01091 3.05633 D125 -3.04493 -0.00004 -0.00033 -0.01869 -0.01894 -3.06386 D126 0.12764 -0.00042 0.00191 0.00561 0.00744 0.13507 D127 -0.02561 0.00013 -0.00156 -0.02446 -0.02594 -0.05155 D128 -3.13623 -0.00026 0.00067 -0.00015 0.00044 -3.13579 D129 -2.93111 0.00070 0.01790 0.08680 0.10471 -2.82641 D130 -0.83740 0.00151 0.01786 0.09059 0.10842 -0.72898 D131 1.21011 -0.00175 0.01644 0.08750 0.10397 1.31408 D132 0.17755 -0.00030 -0.02607 -0.19421 -0.22024 -0.04270 D133 -3.00139 -0.00036 -0.02720 -0.17591 -0.20307 3.07873 D134 2.37793 -0.00029 -0.02767 -0.20063 -0.22832 2.14961 D135 -0.80101 -0.00036 -0.02880 -0.18233 -0.21114 -1.01215 D136 -1.85295 -0.00059 -0.02861 -0.20875 -0.23739 -2.09034 D137 1.25130 -0.00065 -0.02974 -0.19045 -0.22021 1.03109 D138 -0.88087 -0.00068 -0.00237 -0.01851 -0.02092 -0.90179 D139 1.10029 -0.00065 -0.00333 -0.02356 -0.02693 1.07336 D140 -3.09873 0.00013 0.00002 -0.00586 -0.00583 -3.10456 D141 -1.11757 0.00016 -0.00094 -0.01091 -0.01183 -1.12941 D142 1.12301 0.00003 0.00001 -0.00513 -0.00509 1.11792 D143 3.10417 0.00007 -0.00095 -0.01017 -0.01110 3.09307 D144 3.02311 -0.00001 -0.00151 0.00137 -0.00015 3.02296 D145 0.87754 0.00012 -0.00220 0.00111 -0.00109 0.87645 D146 -1.16212 0.00007 -0.00214 0.00055 -0.00160 -1.16371 D147 -1.04311 -0.00013 -0.00210 0.00040 -0.00167 -1.04478 D148 3.09451 -0.00001 -0.00278 0.00014 -0.00261 3.09189 D149 1.05485 -0.00006 -0.00272 -0.00042 -0.00312 1.05173 D150 1.00763 -0.00005 -0.00117 0.00574 0.00455 1.01218 D151 -1.13794 0.00007 -0.00185 0.00547 0.00361 -1.13433 D152 3.10559 0.00002 -0.00179 0.00492 0.00311 3.10869 D153 -3.09148 -0.00016 0.00043 -0.00825 -0.00781 -3.09929 D154 0.01337 -0.00020 -0.00067 0.00981 0.00913 0.02250 D155 2.92918 0.00006 -0.00379 -0.00773 -0.01152 2.91767 D156 -1.18110 -0.00003 -0.00343 -0.00646 -0.00988 -1.19098 D157 0.86130 0.00022 -0.00402 -0.00553 -0.00955 0.85175 D158 -1.22008 0.00003 -0.00354 -0.00890 -0.01244 -1.23252 D159 0.95282 -0.00006 -0.00318 -0.00763 -0.01081 0.94202 D160 2.99523 0.00018 -0.00377 -0.00670 -0.01047 2.98475 D161 0.82045 -0.00007 -0.00279 -0.00630 -0.00909 0.81136 D162 2.99335 -0.00016 -0.00243 -0.00503 -0.00745 2.98590 D163 -1.24743 0.00008 -0.00302 -0.00410 -0.00712 -1.25455 D164 2.36100 -0.00007 0.01472 0.12167 0.13645 2.49744 D165 -0.81188 0.00035 0.01244 0.09685 0.10923 -0.70265 D166 0.19437 -0.00003 0.01381 0.11842 0.13229 0.32666 D167 -2.97851 0.00039 0.01153 0.09360 0.10508 -2.87343 D168 -1.84776 -0.00002 0.01489 0.12127 0.13621 -1.71155 D169 1.26254 0.00040 0.01260 0.09645 0.10900 1.37154 Item Value Threshold Converged? Maximum Force 0.027568 0.002500 NO RMS Force 0.002538 0.001667 NO Maximum Displacement 1.052344 0.010000 NO RMS Displacement 0.227491 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 7.839629 -4.297661 1.238908 2 6 0 7.778891 -2.830882 1.271638 3 6 0 8.005486 -2.420548 2.731912 4 8 0 8.823817 -2.971354 3.437142 5 8 0 7.252817 -1.398752 3.183225 6 6 0 6.488750 -2.317513 0.579749 7 6 0 6.795631 -1.325779 -0.564641 8 6 0 5.531083 -0.932824 -1.319234 9 8 0 5.035118 -1.638914 -2.190344 10 7 0 4.938421 0.230757 -0.914836 11 6 0 3.790783 0.753932 -1.618335 12 6 0 3.717749 2.259404 -1.259467 13 8 0 4.499739 2.741510 -0.445189 14 6 0 2.506776 -0.018220 -1.211975 15 16 0 1.270344 0.057123 -2.586611 16 7 0 2.784590 3.006576 -1.901966 17 6 0 2.519082 4.370395 -1.492553 18 6 0 1.210278 4.604447 -0.735034 19 8 0 0.735721 5.707226 -0.587612 20 8 0 0.675225 3.463765 -0.262122 21 7 0 -3.327301 1.781911 1.971556 22 6 0 -3.859570 2.862026 2.775834 23 6 0 -5.319593 3.212830 2.507279 24 8 0 -5.825197 4.270633 2.800558 25 8 0 -5.999634 2.188173 1.946172 26 6 0 -2.475091 1.999062 0.944425 27 8 0 -1.978358 3.094641 0.675380 28 6 0 -2.148255 0.710952 0.140306 29 7 0 -3.346996 0.148232 -0.485057 30 6 0 -1.094981 0.989916 -0.925234 31 16 0 -0.514139 -0.575729 -1.719660 32 6 0 -7.042258 -3.149441 -0.791815 33 6 0 -7.299961 -4.631202 -0.489251 34 8 0 -8.280563 -5.056602 0.082401 35 8 0 -6.314509 -5.429704 -0.956125 36 7 0 -8.134842 -2.281988 -0.369270 37 6 0 -5.705334 -2.668788 -0.194998 38 6 0 -5.363084 -1.238197 -0.634605 39 6 0 -4.225598 -0.650665 0.185741 40 8 0 -4.122448 -0.823512 1.402137 41 1 0 8.688313 -4.590841 1.722178 42 1 0 7.928391 -4.600500 0.269534 43 1 0 8.646822 -2.365976 0.767363 44 1 0 7.527658 -1.241347 4.107598 45 1 0 5.942092 -3.182145 0.192881 46 1 0 5.840001 -1.820669 1.304864 47 1 0 7.471258 -1.777952 -1.299907 48 1 0 7.300693 -0.447937 -0.147322 49 1 0 5.424217 0.919668 -0.344631 50 1 0 3.947964 0.642854 -2.700050 51 1 0 2.752191 -1.069669 -1.056065 52 1 0 2.074337 0.395365 -0.294978 53 1 0 2.071268 2.543039 -2.452322 54 1 0 2.505520 5.035555 -2.360817 55 1 0 3.343961 4.684656 -0.845641 56 1 0 -0.214695 3.653006 0.114458 57 1 0 -3.713228 0.841774 2.073086 58 1 0 -3.782851 2.595259 3.837909 59 1 0 -3.262385 3.757650 2.604589 60 1 0 -6.923799 2.488698 1.849042 61 1 0 -1.777684 -0.029840 0.859972 62 1 0 -3.459426 0.275480 -1.482300 63 1 0 -0.236937 1.474608 -0.467215 64 1 0 -1.486951 1.661413 -1.694597 65 1 0 -6.969597 -3.089188 -1.888683 66 1 0 -6.579627 -6.348203 -0.755103 67 1 0 -9.009408 -2.642365 -0.748357 68 1 0 -8.240774 -2.366440 0.642260 69 1 0 -4.910199 -3.362164 -0.483376 70 1 0 -5.767843 -2.688847 0.900019 71 1 0 -5.135470 -1.204942 -1.708052 72 1 0 -6.246124 -0.607416 -0.474762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0779936 0.0287635 0.0243872 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4972.8897813518 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07792522 A.U. after 13 cycles Convg = 0.8306D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012258525 RMS 0.001977618 Step number 21 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.91D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- -1.93961 0.00162 0.00228 0.00231 0.00236 Eigenvalues --- 0.00258 0.00343 0.00494 0.00718 0.00742 Eigenvalues --- 0.00759 0.00960 0.01200 0.01389 0.01428 Eigenvalues --- 0.01430 0.01442 0.01495 0.01565 0.01752 Eigenvalues --- 0.01767 0.01873 0.01968 0.02038 0.02061 Eigenvalues --- 0.02088 0.02128 0.02192 0.02269 0.02328 Eigenvalues --- 0.02401 0.02464 0.02605 0.02795 0.02915 Eigenvalues --- 0.03121 0.03377 0.03502 0.03506 0.03799 Eigenvalues --- 0.03968 0.03979 0.03982 0.04221 0.04278 Eigenvalues --- 0.04302 0.04364 0.04479 0.04602 0.04613 Eigenvalues --- 0.04696 0.04731 0.04771 0.04829 0.04889 Eigenvalues --- 0.05094 0.05220 0.05267 0.05345 0.05413 Eigenvalues --- 0.05453 0.05531 0.05552 0.05649 0.05721 Eigenvalues --- 0.06531 0.06704 0.07035 0.07085 0.07324 Eigenvalues --- 0.07489 0.07843 0.08123 0.08135 0.08772 Eigenvalues --- 0.09502 0.09563 0.10675 0.10829 0.10942 Eigenvalues --- 0.11292 0.11576 0.12077 0.12739 0.12880 Eigenvalues --- 0.13085 0.13649 0.13998 0.14087 0.14673 Eigenvalues --- 0.15205 0.15742 0.15797 0.15939 0.15993 Eigenvalues --- 0.16001 0.16002 0.16005 0.16033 0.16043 Eigenvalues --- 0.16643 0.17301 0.17775 0.18718 0.18841 Eigenvalues --- 0.19147 0.19289 0.19594 0.20245 0.20553 Eigenvalues --- 0.21687 0.21925 0.21986 0.22073 0.22112 Eigenvalues --- 0.22378 0.22518 0.22860 0.23474 0.23813 Eigenvalues --- 0.24369 0.24533 0.24810 0.24920 0.24923 Eigenvalues --- 0.24971 0.24985 0.24992 0.25006 0.25033 Eigenvalues --- 0.25095 0.25139 0.25183 0.25219 0.26119 Eigenvalues --- 0.26297 0.26557 0.26912 0.27126 0.27273 Eigenvalues --- 0.27607 0.27769 0.27864 0.30253 0.33924 Eigenvalues --- 0.34119 0.34172 0.34213 0.34227 0.34257 Eigenvalues --- 0.34293 0.34301 0.34302 0.34311 0.34352 Eigenvalues --- 0.34359 0.34381 0.34409 0.34453 0.34464 Eigenvalues --- 0.34500 0.34527 0.34643 0.34728 0.34865 Eigenvalues --- 0.35287 0.35498 0.35876 0.36941 0.37444 Eigenvalues --- 0.38159 0.38204 0.38388 0.38531 0.38821 Eigenvalues --- 0.43420 0.43933 0.43942 0.43995 0.44006 Eigenvalues --- 0.45512 0.46472 0.47082 0.51987 0.60473 Eigenvalues --- 0.60867 0.61219 0.62560 0.64763 0.66042 Eigenvalues --- 0.66816 0.67039 0.70869 0.76639 0.76901 Eigenvalues --- 0.77053 0.80881 0.91026 0.91890 0.92119 Eigenvalues --- 0.92330 0.93365 0.93638 0.94036 0.94143 Eigenvalues --- 0.94324 0.94382 1.00843 1.07024 3.79503 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.939607 Eigenvector: 1 R1 0.00539 R2 0.00063 R3 0.00701 R4 0.08476 R5 0.05871 R6 -0.01248 R7 -0.02292 R8 0.05375 R9 -0.00156 R10 0.07718 R11 0.00911 R12 0.03093 R13 -0.01267 R14 0.00912 R15 -0.10992 R16 -0.00138 R17 -0.00794 R18 -0.02835 R19 -0.01528 R20 0.00959 R21 -0.05696 R22 -0.00424 R23 -0.02573 R24 0.03353 R25 -0.02102 R26 0.00407 R27 0.02313 R28 -0.11628 R29 -0.02376 R30 0.01295 R31 0.00963 R32 -0.00641 R33 0.00530 R34 0.01009 R35 0.04991 R36 -0.00848 R37 -0.02631 R38 -0.01487 R39 0.03323 R40 -0.02270 R41 -0.00231 R42 0.00611 R43 -0.00415 R44 0.05004 R45 -0.00985 R46 -0.00371 R47 -0.03932 R48 0.00988 R49 -0.08486 R50 -0.00345 R51 -0.04802 R52 -0.00423 R53 -0.02482 R54 -0.01517 R55 0.00253 R56 -0.00686 R57 0.00622 R58 -0.00230 R59 -0.01277 R60 -0.00812 R61 0.03799 R62 -0.01007 R63 0.00107 R64 -0.00187 R65 0.03072 R66 0.00175 R67 -0.00200 R68 -0.03369 R69 0.00022 R70 -0.00992 R71 0.03510 A1 -0.01055 A2 0.01651 A3 -0.00779 A4 -0.15913 A5 -0.07363 A6 0.03320 A7 0.29009 A8 0.00388 A9 -0.08392 A10 -0.09115 A11 0.20335 A12 -0.11004 A13 0.00051 A14 0.30772 A15 -0.08330 A16 -0.13308 A17 -0.18662 A18 0.03055 A19 0.05202 A20 -0.05984 A21 0.01261 A22 0.04576 A23 -0.00094 A24 0.00815 A25 -0.00497 A26 0.05875 A27 -0.02999 A28 -0.02855 A29 -0.01842 A30 -0.03880 A31 0.05963 A32 0.01312 A33 0.02102 A34 0.00976 A35 0.00471 A36 0.00689 A37 -0.05301 A38 -0.01758 A39 0.08844 A40 -0.06961 A41 -0.19622 A42 0.07194 A43 0.00738 A44 -0.00269 A45 0.12272 A46 -0.00313 A47 0.00199 A48 -0.07264 A49 0.09923 A50 -0.03717 A51 0.07356 A52 -0.04167 A53 -0.00134 A54 0.01811 A55 -0.06426 A56 0.01154 A57 0.01441 A58 0.00119 A59 -0.01566 A60 0.03441 A61 -0.01099 A62 -0.00453 A63 0.01796 A64 0.01963 A65 -0.01497 A66 0.00390 A67 -0.00400 A68 -0.01284 A69 0.00799 A70 0.01538 A71 -0.01170 A72 -0.00228 A73 -0.00744 A74 0.05352 A75 -0.05080 A76 -0.00346 A77 -0.01853 A78 0.01487 A79 -0.02690 A80 -0.01435 A81 0.02733 A82 0.01831 A83 -0.02450 A84 0.01715 A85 0.00839 A86 0.03969 A87 -0.01451 A88 -0.00600 A89 -0.00571 A90 -0.03053 A91 0.01638 A92 -0.12263 A93 0.00616 A94 0.00889 A95 -0.01385 A96 -0.00702 A97 0.00103 A98 0.00425 A99 -0.01937 A100 -0.00249 A101 0.02304 A102 -0.00584 A103 -0.00306 A104 0.00909 A105 0.00195 A106 0.01356 A107 -0.00524 A108 -0.00466 A109 -0.00278 A110 -0.00515 A111 0.00381 A112 -0.02019 A113 0.00896 A114 0.01177 A115 0.00441 A116 -0.00494 A117 0.00077 A118 0.02641 A119 -0.04554 A120 0.01785 D1 0.07951 D2 -0.12341 D3 0.01280 D4 0.08564 D5 -0.11728 D6 0.01893 D7 -0.03800 D8 0.13289 D9 -0.06110 D10 0.10980 D11 -0.01444 D12 0.15646 D13 0.17987 D14 0.08524 D15 0.02469 D16 0.23473 D17 0.14010 D18 0.07955 D19 0.11815 D20 0.02351 D21 -0.03703 D22 -0.09179 D23 0.07862 D24 -0.03585 D25 -0.00424 D26 -0.03364 D27 -0.00659 D28 0.02502 D29 -0.00439 D30 0.01832 D31 0.04993 D32 0.02053 D33 0.01593 D34 0.01872 D35 -0.00427 D36 -0.00148 D37 -0.00643 D38 -0.00365 D39 0.02117 D40 0.00110 D41 0.02709 D42 0.00702 D43 0.00935 D44 -0.01663 D45 0.02960 D46 0.00979 D47 -0.01619 D48 0.03004 D49 0.05484 D50 0.10757 D51 0.09206 D52 0.14479 D53 0.03261 D54 0.08534 D55 0.06711 D56 -0.00783 D57 0.04014 D58 0.03335 D59 -0.04159 D60 0.00638 D61 0.05863 D62 -0.01631 D63 0.03166 D64 0.00235 D65 0.04400 D66 0.05713 D67 0.09877 D68 0.03607 D69 0.05925 D70 -0.00363 D71 0.00683 D72 0.08336 D73 0.03801 D74 0.04767 D75 0.06908 D76 0.02372 D77 0.03339 D78 0.00867 D79 0.01764 D80 0.01931 D81 0.02828 D82 0.01033 D83 0.01930 D84 -0.04760 D85 -0.03847 D86 0.00872 D87 0.00568 D88 0.00896 D89 -0.00946 D90 -0.01250 D91 -0.00922 D92 0.04078 D93 0.00592 D94 0.05651 D95 0.02165 D96 0.00950 D97 -0.02973 D98 0.01889 D99 -0.02034 D100 0.01808 D101 -0.02115 D102 0.02181 D103 -0.01771 D104 0.04439 D105 0.02349 D106 0.03764 D107 0.01106 D108 -0.00984 D109 0.00430 D110 0.05772 D111 0.04741 D112 0.06162 D113 0.05131 D114 0.03149 D115 0.02118 D116 0.02105 D117 0.01273 D118 0.00534 D119 -0.00229 D120 -0.01060 D121 -0.01800 D122 0.03350 D123 0.02519 D124 0.01779 D125 0.01505 D126 0.03878 D127 0.02607 D128 0.04980 D129 -0.01929 D130 -0.01684 D131 -0.01717 D132 -0.03686 D133 0.02741 D134 -0.03422 D135 0.03006 D136 -0.03277 D137 0.03151 D138 0.00536 D139 0.01078 D140 -0.00568 D141 -0.00026 D142 -0.00748 D143 -0.00205 D144 -0.00299 D145 -0.00495 D146 -0.00388 D147 0.00653 D148 0.00457 D149 0.00564 D150 0.00633 D151 0.00437 D152 0.00544 D153 -0.03030 D154 0.03226 D155 -0.00283 D156 -0.00525 D157 0.00775 D158 -0.00207 D159 -0.00448 D160 0.00852 D161 -0.00209 D162 -0.00450 D163 0.00850 D164 0.02169 D165 -0.00479 D166 0.02165 D167 -0.00483 D168 0.02123 D169 -0.00525 Cosine: 0.951 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.78680 0.21320 Cosine: 0.951 > 0.500 Length: 1.049 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.28721870 RMS(Int)= 0.00824326 Iteration 2 RMS(Cart)= 0.02119875 RMS(Int)= 0.00015914 Iteration 3 RMS(Cart)= 0.00013410 RMS(Int)= 0.00014566 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014566 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77487 -0.00021 0.00155 -0.00553 -0.00398 2.77089 R2 1.92693 -0.00052 -0.00002 -0.00071 -0.00073 1.92621 R3 1.92648 -0.00048 -0.00015 0.00008 -0.00007 1.92641 R4 2.89820 -0.00364 -0.00104 -0.00202 -0.00305 2.89515 R5 2.93165 -0.00232 -0.00012 -0.00231 -0.00243 2.92922 R6 2.09046 0.00196 -0.00010 0.00435 0.00424 2.09471 R7 2.29148 0.00152 0.00014 0.00211 0.00225 2.29374 R8 2.54536 0.00232 -0.00020 -0.00462 -0.00482 2.54053 R9 1.84650 -0.00112 -0.00014 -0.00002 -0.00016 1.84635 R10 2.91982 -0.00198 -0.00126 -0.00012 -0.00138 2.91844 R11 2.06672 0.00037 0.00029 -0.00046 -0.00017 2.06655 R12 2.06449 0.00080 -0.00052 0.00364 0.00312 2.06762 R13 2.88015 -0.00059 0.00033 -0.00167 -0.00135 2.87880 R14 2.07143 -0.00033 -0.00027 0.00064 0.00037 2.07179 R15 2.06996 0.00143 0.00142 -0.00246 -0.00104 2.06892 R16 2.31704 0.00268 0.00006 0.00065 0.00071 2.31775 R17 2.58327 0.00074 0.00069 -0.00058 0.00011 2.58338 R18 2.72913 0.00321 0.00171 -0.00033 0.00138 2.73051 R19 1.92319 -0.00175 0.00028 -0.00190 -0.00162 1.92157 R20 2.92790 0.00018 -0.00061 0.00428 0.00368 2.93158 R21 2.93366 -0.00117 -0.00026 0.00129 0.00103 2.93468 R22 2.07625 0.00047 0.00037 -0.00316 -0.00279 2.07346 R23 2.31981 0.00353 0.00057 0.00040 0.00097 2.32078 R24 2.56464 0.00344 -0.00060 0.00683 0.00623 2.57088 R25 3.49679 0.00120 0.00103 -0.00147 -0.00043 3.49636 R26 2.06152 -0.00080 -0.00019 -0.00004 -0.00024 2.06128 R27 2.06918 -0.00078 -0.00058 0.00127 0.00070 2.06987 R28 3.93521 -0.00147 -0.00032 0.01105 0.01073 3.94594 R29 2.73725 0.00366 -0.00020 0.00866 0.00846 2.74570 R30 1.91468 0.00091 -0.00040 0.00105 0.00065 1.91533 R31 2.89170 0.00085 -0.00021 0.00066 0.00045 2.89215 R32 2.06707 0.00056 0.00025 0.00040 0.00065 2.06772 R33 2.06809 -0.00065 -0.00003 -0.00226 -0.00229 2.06581 R34 2.28576 -0.00168 -0.00029 0.00057 0.00028 2.28604 R35 2.54313 -0.00028 -0.00000 -0.00707 -0.00707 2.53605 R36 1.86076 0.00366 -0.00082 0.00913 0.00832 1.86908 R37 2.73640 0.00020 0.00078 -0.00096 -0.00018 2.73622 R38 2.55527 -0.00164 0.00107 -0.00579 -0.00472 2.55055 R39 1.93002 0.00071 -0.00047 0.00042 -0.00006 1.92997 R40 2.88259 0.00027 -0.00006 0.00229 0.00224 2.88483 R41 2.07445 -0.00006 0.00012 -0.00126 -0.00114 2.07331 R42 2.05980 0.00046 -0.00019 0.00138 0.00119 2.06098 R43 2.28383 -0.00112 -0.00005 -0.00010 -0.00015 2.28368 R44 2.55443 0.00140 -0.00009 -0.00585 -0.00594 2.54849 R45 1.84559 -0.00051 -0.00010 0.00061 0.00051 1.84610 R46 2.32937 0.00300 -0.00021 0.00453 0.00431 2.33368 R47 2.93526 0.00357 0.00093 0.00225 0.00318 2.93844 R48 2.76747 0.00391 0.00042 0.00055 0.00096 2.76844 R49 2.87995 -0.00159 0.00072 0.00171 0.00243 2.88238 R50 2.07355 -0.00028 0.00003 -0.00014 -0.00011 2.07344 R51 2.57735 0.00147 0.00046 0.00140 0.00186 2.57920 R52 1.91164 -0.00023 -0.00008 0.00010 0.00002 1.91166 R53 3.49458 -0.00047 0.00026 0.00063 0.00090 3.49548 R54 2.05359 -0.00000 0.00054 -0.00301 -0.00247 2.05112 R55 2.06704 0.00024 -0.00010 0.00047 0.00037 2.06741 R56 2.89910 -0.00058 0.00045 -0.00411 -0.00365 2.89544 R57 2.75457 0.00029 0.00089 -0.00310 -0.00221 2.75236 R58 2.91201 0.00001 -0.00101 0.00524 0.00423 2.91624 R59 2.08044 -0.00029 0.00026 -0.00225 -0.00199 2.07845 R60 2.29065 -0.00131 0.00016 -0.00111 -0.00095 2.28970 R61 2.55406 0.00162 -0.00055 -0.00132 -0.00187 2.55220 R62 1.84608 -0.00058 0.00002 -0.00011 -0.00009 1.84598 R63 1.92571 0.00024 0.00004 0.00039 0.00042 1.92613 R64 1.92858 0.00039 0.00008 0.00054 0.00062 1.92920 R65 2.90119 -0.00074 0.00003 -0.00479 -0.00476 2.89644 R66 2.06679 0.00034 0.00000 0.00082 0.00083 2.06761 R67 2.07300 -0.00020 0.00000 -0.00011 -0.00011 2.07289 R68 2.87340 -0.00126 0.00003 0.00058 0.00061 2.87401 R69 2.07457 -0.00040 -0.00005 -0.00054 -0.00058 2.07399 R70 2.07284 0.00007 -0.00011 0.00148 0.00137 2.07421 R71 2.32991 0.00303 -0.00012 0.00071 0.00058 2.33050 A1 1.88711 0.00136 0.00051 0.00609 0.00659 1.89370 A2 1.89814 0.00008 0.00021 0.00098 0.00118 1.89932 A3 1.86793 -0.00001 -0.00045 0.00623 0.00574 1.87367 A4 1.85706 0.00146 -0.00145 0.00200 0.00049 1.85755 A5 1.93372 0.00103 -0.00016 -0.00324 -0.00343 1.93029 A6 1.95755 -0.00023 -0.00075 0.00835 0.00758 1.96513 A7 2.04764 -0.00439 -0.00113 -0.00866 -0.00980 2.03784 A8 1.77795 0.00162 0.00186 0.00810 0.00994 1.78789 A9 1.88610 0.00050 0.00167 -0.00487 -0.00317 1.88293 A10 2.13168 0.00338 0.00080 0.00456 0.00494 2.13662 A11 2.02577 -0.00840 -0.00143 -0.01563 -0.01749 2.00828 A12 2.12566 0.00499 0.00063 0.01041 0.01062 2.13627 A13 1.85668 -0.00220 -0.00056 -0.00798 -0.00854 1.84814 A14 1.95795 0.00221 -0.00046 0.01628 0.01576 1.97371 A15 1.88791 -0.00053 0.00058 -0.01350 -0.01287 1.87504 A16 1.92657 -0.00078 0.00172 -0.00061 0.00092 1.92749 A17 1.92274 -0.00109 -0.00082 -0.01205 -0.01278 1.90996 A18 1.89403 0.00001 0.00109 0.00744 0.00842 1.90245 A19 1.87288 0.00008 -0.00223 0.00168 -0.00053 1.87235 A20 1.94701 -0.00140 -0.00062 -0.00327 -0.00390 1.94310 A21 1.93313 -0.00126 -0.00184 -0.00604 -0.00789 1.92524 A22 1.90053 0.00187 0.00280 0.00444 0.00726 1.90779 A23 1.86048 0.00115 -0.00048 -0.00030 -0.00082 1.85966 A24 1.94396 -0.00046 -0.00040 0.00161 0.00122 1.94518 A25 1.87753 0.00009 0.00043 0.00356 0.00400 1.88153 A26 2.13991 -0.00188 -0.00116 -0.00297 -0.00414 2.13577 A27 2.01829 -0.00033 -0.00007 0.00098 0.00091 2.01920 A28 2.12349 0.00220 0.00109 0.00245 0.00354 2.12703 A29 2.10455 0.00209 0.00143 0.00525 0.00571 2.11027 A30 2.13529 -0.00133 -0.00134 0.01072 0.00840 2.14368 A31 1.98999 -0.00050 -0.00126 0.01005 0.00780 1.99779 A32 1.85108 0.00122 0.00139 0.00259 0.00397 1.85504 A33 1.92791 0.00036 0.00001 -0.00089 -0.00094 1.92697 A34 1.90634 -0.00034 0.00063 -0.01221 -0.01160 1.89474 A35 1.96457 -0.00145 0.00018 0.00937 0.00955 1.97411 A36 1.91030 0.00042 -0.00251 0.00624 0.00374 1.91404 A37 1.90260 -0.00016 0.00030 -0.00547 -0.00523 1.89737 A38 2.10042 0.00069 0.00084 -0.00333 -0.00249 2.09793 A39 2.04621 -0.00504 -0.00288 -0.00478 -0.00767 2.03854 A40 2.13627 0.00435 0.00209 0.00781 0.00990 2.14616 A41 1.91554 0.00040 0.00225 0.00563 0.00787 1.92341 A42 1.90788 -0.00015 -0.00048 -0.01049 -0.01098 1.89690 A43 1.93692 -0.00154 -0.00117 0.00072 -0.00051 1.93641 A44 1.87102 0.00101 0.00114 0.00350 0.00468 1.87570 A45 1.92076 -0.00036 -0.00254 0.00674 0.00416 1.92493 A46 1.91050 0.00073 0.00089 -0.00617 -0.00532 1.90518 A47 1.82445 -0.00851 -0.00312 -0.01124 -0.01437 1.81008 A48 2.10666 0.00469 0.00443 -0.00232 0.00121 2.10788 A49 2.08215 -0.00517 -0.00105 -0.02499 -0.02682 2.05533 A50 2.04343 0.00102 0.00254 -0.00847 -0.00704 2.03639 A51 2.02719 0.00245 -0.00381 0.00009 -0.00372 2.02347 A52 1.92886 -0.00030 0.00194 -0.00528 -0.00334 1.92552 A53 1.87474 -0.00083 -0.00070 0.00433 0.00363 1.87837 A54 1.86433 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-0.02948 0.94850 D26 -1.08326 -0.00041 -0.00904 -0.02503 -0.03412 -1.11738 D27 0.94318 -0.00024 -0.00996 -0.01338 -0.02333 0.91985 D28 -1.12622 0.00005 -0.00777 -0.00692 -0.01471 -1.14092 D29 3.09572 -0.00046 -0.00891 -0.01043 -0.01934 3.07638 D30 -1.10253 0.00027 -0.00745 -0.01295 -0.02033 -1.12286 D31 3.11126 0.00056 -0.00526 -0.00649 -0.01171 3.09955 D32 1.05001 0.00005 -0.00640 -0.01000 -0.01635 1.03367 D33 -1.41477 0.00113 -0.01268 0.09282 0.08016 -1.33461 D34 1.66893 0.00120 -0.01522 0.10176 0.08653 1.75546 D35 0.69753 -0.00050 -0.01558 0.08332 0.06775 0.76529 D36 -2.50196 -0.00043 -0.01812 0.09226 0.07413 -2.42783 D37 2.74076 0.00003 -0.01557 0.08828 0.07272 2.81348 D38 -0.45873 0.00011 -0.01811 0.09722 0.07910 -0.37963 D39 3.06325 0.00034 0.00237 0.01274 0.01515 3.07840 D40 0.28748 -0.00044 0.00637 -0.07534 -0.06904 0.21845 D41 -0.13565 0.00027 -0.00025 0.02139 0.02121 -0.11444 D42 -2.91141 -0.00052 0.00376 -0.06669 -0.06297 -2.97439 D43 -2.78508 -0.00045 0.00740 0.05007 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1.46226 0.00072 -0.00762 -0.01082 -0.01846 1.44380 D63 -2.71203 0.00056 -0.00756 -0.02493 -0.03248 -2.74450 D64 2.98631 0.00216 0.00472 -0.01391 -0.00874 2.97757 D65 0.19191 0.00022 -0.01924 0.10562 0.08598 0.27789 D66 -0.18142 0.00198 0.00807 -0.02702 -0.01855 -0.19997 D67 -2.97582 0.00004 -0.01589 0.09251 0.07616 -2.89965 D68 -2.89770 0.00388 -0.01586 0.03685 0.02097 -2.87673 D69 1.31514 0.00325 -0.01722 0.04429 0.02707 1.34220 D70 -0.76124 0.00198 -0.01754 0.04589 0.02837 -0.73287 D71 1.44137 -0.00357 0.00025 -0.01536 -0.01511 1.42626 D72 -1.85029 -0.00078 -0.01707 0.06719 0.05030 -1.79999 D73 2.30601 -0.00069 -0.01593 0.07032 0.05455 2.36056 D74 0.26006 0.00001 -0.01700 0.07024 0.05341 0.31346 D75 0.95153 -0.00009 0.00590 -0.05300 -0.04725 0.90427 D76 -1.17535 -0.00000 0.00704 -0.04987 -0.04301 -1.21836 D77 3.06187 0.00070 0.00597 -0.04995 -0.04415 3.01773 D78 -2.86252 0.00017 0.01717 0.03228 0.04943 -2.81309 D79 0.28502 0.00028 0.01385 -0.00843 0.00545 0.29047 D80 -0.70184 0.00049 0.01717 0.02606 0.04320 -0.65864 D81 2.44570 0.00059 0.01386 -0.01465 -0.00078 2.44492 D82 1.31528 -0.00026 0.01881 0.02677 0.04556 1.36084 D83 -1.82036 -0.00016 0.01550 -0.01394 0.00157 -1.81878 D84 -3.01806 -0.00082 0.00140 0.05193 0.05337 -2.96469 D85 0.12967 -0.00072 -0.00199 0.00996 0.00794 0.13761 D86 1.84255 -0.00029 0.00767 -0.03943 -0.03177 1.81078 D87 -2.33718 -0.00016 0.00774 -0.03642 -0.02866 -2.36584 D88 -0.27596 -0.00018 0.00862 -0.04217 -0.03354 -0.30950 D89 -1.12147 -0.00029 0.00646 -0.04708 -0.04063 -1.16211 D90 0.98198 -0.00016 0.00653 -0.04406 -0.03753 0.94445 D91 3.04320 -0.00017 0.00742 -0.04981 -0.04240 3.00080 D92 0.12306 -0.00032 -0.00424 0.00005 -0.00415 0.11890 D93 -3.04217 -0.00059 -0.00543 0.00769 0.00225 -3.03992 D94 3.09049 -0.00021 -0.00301 0.00822 0.00523 3.09571 D95 -0.07474 -0.00049 -0.00420 0.01586 0.01163 -0.06311 D96 -2.78656 -0.00028 0.03255 -0.15085 -0.11829 -2.90485 D97 0.39375 -0.00007 0.03305 -0.14646 -0.11341 0.28034 D98 1.37183 -0.00100 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-0.00077 0.00465 0.00386 -1.13047 D152 3.10869 -0.00006 -0.00066 0.00370 0.00302 3.11171 D153 -3.09929 -0.00056 0.00167 -0.02219 -0.02051 -3.11980 D154 0.02250 -0.00067 -0.00195 -0.00957 -0.01154 0.01096 D155 2.91767 0.00007 0.00246 -0.01477 -0.01232 2.90535 D156 -1.19098 -0.00006 0.00211 -0.01461 -0.01250 -1.20348 D157 0.85175 0.00013 0.00204 -0.01291 -0.01088 0.84087 D158 -1.23252 0.00007 0.00265 -0.01621 -0.01356 -1.24608 D159 0.94202 -0.00005 0.00230 -0.01605 -0.01374 0.92828 D160 2.98475 0.00014 0.00223 -0.01435 -0.01212 2.97263 D161 0.81136 -0.00008 0.00194 -0.01365 -0.01172 0.79965 D162 2.98590 -0.00020 0.00159 -0.01349 -0.01190 2.97400 D163 -1.25455 -0.00001 0.00152 -0.01179 -0.01028 -1.26483 D164 2.49744 -0.00092 -0.02909 0.08445 0.05536 2.55281 D165 -0.70265 0.00093 -0.02329 0.10443 0.08113 -0.62152 D166 0.32666 -0.00089 -0.02821 0.08051 0.05232 0.37899 D167 -2.87343 0.00096 -0.02240 0.10049 0.07809 -2.79534 D168 -1.71155 -0.00076 -0.02904 0.08608 0.05704 -1.65452 D169 1.37154 0.00110 -0.02324 0.10606 0.08280 1.45434 Item Value Threshold Converged? Maximum Force 0.012259 0.002500 NO RMS Force 0.001978 0.001667 NO Maximum Displacement 1.187294 0.010000 NO RMS Displacement 0.288890 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.283383 -4.012834 1.185104 2 6 0 8.093765 -2.561122 1.266297 3 6 0 8.253806 -2.185126 2.742840 4 8 0 9.073243 -2.715543 3.464280 5 8 0 7.476698 -1.170346 3.159633 6 6 0 6.767629 -2.145151 0.579951 7 6 0 6.966947 -1.099663 -0.539118 8 6 0 5.674359 -0.857842 -1.308189 9 8 0 5.248432 -1.649952 -2.142127 10 7 0 4.983020 0.270606 -0.965376 11 6 0 3.783384 0.650568 -1.675519 12 6 0 3.625530 2.180796 -1.475296 13 8 0 4.438226 2.802034 -0.795719 14 6 0 2.565974 -0.161023 -1.154999 15 16 0 1.277530 -0.298031 -2.475739 16 7 0 2.585569 2.779256 -2.116504 17 6 0 2.233338 4.160193 -1.833582 18 6 0 1.005594 4.369075 -0.944022 19 8 0 0.410786 5.421534 -0.899838 20 8 0 0.657267 3.256968 -0.278506 21 7 0 -3.296295 1.710906 2.027768 22 6 0 -3.755306 2.845213 2.801849 23 6 0 -5.132631 3.384243 2.423843 24 8 0 -5.554391 4.452352 2.800227 25 8 0 -5.846916 2.521714 1.672464 26 6 0 -2.367996 1.825780 1.054763 27 8 0 -1.748027 2.868771 0.824848 28 6 0 -2.134750 0.507901 0.263131 29 7 0 -3.359913 0.031544 -0.383604 30 6 0 -1.032706 0.692118 -0.775170 31 16 0 -0.425965 -0.922873 -1.442372 32 6 0 -7.330197 -2.929062 -0.771608 33 6 0 -7.742243 -4.358226 -0.403711 34 8 0 -8.696749 -4.654990 0.281101 35 8 0 -6.913685 -5.274249 -0.949992 36 7 0 -8.334678 -1.935860 -0.416759 37 6 0 -5.973497 -2.575958 -0.126498 38 6 0 -5.459478 -1.209833 -0.594200 39 6 0 -4.311112 -0.702300 0.264103 40 8 0 -4.247631 -0.903027 1.479246 41 1 0 9.131783 -4.257203 1.694501 42 1 0 8.429127 -4.271467 0.209876 43 1 0 8.917601 -1.996479 0.785483 44 1 0 7.727163 -1.006113 4.089640 45 1 0 6.319663 -3.049040 0.157805 46 1 0 6.063969 -1.747745 1.317559 47 1 0 7.702031 -1.458872 -1.268909 48 1 0 7.353166 -0.172402 -0.103617 49 1 0 5.380593 1.006103 -0.386617 50 1 0 3.923723 0.430124 -2.741174 51 1 0 2.897117 -1.172103 -0.914442 52 1 0 2.141944 0.301508 -0.257218 53 1 0 1.846171 2.185042 -2.473555 54 1 0 2.046711 4.703275 -2.764972 55 1 0 3.091333 4.626613 -1.342327 56 1 0 -0.222706 3.363158 0.160404 57 1 0 -3.780553 0.815269 2.107590 58 1 0 -3.800933 2.571310 3.863275 59 1 0 -3.038230 3.660273 2.697237 60 1 0 -6.717864 2.939820 1.527564 61 1 0 -1.841742 -0.255799 0.994425 62 1 0 -3.443997 0.169429 -1.382234 63 1 0 -0.185183 1.191330 -0.316256 64 1 0 -1.376553 1.323244 -1.600000 65 1 0 -7.202886 -2.918967 -1.864039 66 1 0 -7.252549 -6.152101 -0.687719 67 1 0 -9.222223 -2.179426 -0.854754 68 1 0 -8.517030 -2.007062 0.585186 69 1 0 -5.247651 -3.361630 -0.356712 70 1 0 -6.085513 -2.550364 0.964392 71 1 0 -5.171849 -1.242664 -1.652839 72 1 0 -6.277767 -0.483565 -0.506320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0831444 0.0274892 0.0238986 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4969.4111662429 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07962005 A.U. after 13 cycles Convg = 0.8602D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.028706145 RMS 0.002568663 Step number 22 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.26D-01 RLast= 7.97D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -1.93670 0.00169 0.00226 0.00230 0.00232 Eigenvalues --- 0.00243 0.00353 0.00558 0.00715 0.00733 Eigenvalues --- 0.00775 0.01059 0.01169 0.01380 0.01427 Eigenvalues --- 0.01433 0.01439 0.01494 0.01580 0.01752 Eigenvalues --- 0.01809 0.01866 0.01983 0.02028 0.02067 Eigenvalues --- 0.02088 0.02144 0.02194 0.02250 0.02323 Eigenvalues --- 0.02409 0.02454 0.02712 0.02861 0.02911 Eigenvalues --- 0.03128 0.03382 0.03486 0.03518 0.03883 Eigenvalues --- 0.03958 0.03978 0.03980 0.04248 0.04281 Eigenvalues --- 0.04364 0.04407 0.04450 0.04533 0.04619 Eigenvalues --- 0.04655 0.04770 0.04775 0.04834 0.04924 Eigenvalues --- 0.05065 0.05250 0.05298 0.05365 0.05376 Eigenvalues --- 0.05469 0.05518 0.05537 0.05628 0.05759 Eigenvalues --- 0.06532 0.06601 0.07006 0.07073 0.07236 Eigenvalues --- 0.07472 0.07812 0.08112 0.08257 0.08688 Eigenvalues --- 0.09494 0.09601 0.10720 0.10804 0.10938 Eigenvalues --- 0.11408 0.11593 0.12060 0.12750 0.12796 Eigenvalues --- 0.12921 0.13681 0.14027 0.14099 0.14688 Eigenvalues --- 0.15211 0.15453 0.15815 0.15943 0.15993 Eigenvalues --- 0.15999 0.16002 0.16004 0.16016 0.16058 Eigenvalues --- 0.16643 0.17312 0.17539 0.18678 0.18822 Eigenvalues --- 0.18959 0.19407 0.19573 0.19878 0.20570 Eigenvalues --- 0.21679 0.21925 0.21984 0.22042 0.22069 Eigenvalues --- 0.22245 0.22505 0.22860 0.23350 0.23591 Eigenvalues --- 0.23848 0.24663 0.24708 0.24921 0.24944 Eigenvalues --- 0.24950 0.24988 0.24992 0.25007 0.25029 Eigenvalues --- 0.25055 0.25106 0.25198 0.25223 0.25323 Eigenvalues --- 0.26277 0.26570 0.26875 0.27108 0.27140 Eigenvalues --- 0.27346 0.27766 0.27880 0.29814 0.34044 Eigenvalues --- 0.34117 0.34180 0.34214 0.34225 0.34250 Eigenvalues --- 0.34273 0.34301 0.34301 0.34302 0.34339 Eigenvalues --- 0.34359 0.34371 0.34385 0.34453 0.34464 Eigenvalues --- 0.34473 0.34528 0.34643 0.34747 0.35166 Eigenvalues --- 0.35269 0.35545 0.35975 0.36967 0.37549 Eigenvalues --- 0.38199 0.38252 0.38401 0.38672 0.38986 Eigenvalues --- 0.43350 0.43933 0.43935 0.43994 0.44004 Eigenvalues --- 0.45249 0.46473 0.46872 0.52235 0.60458 Eigenvalues --- 0.60862 0.61195 0.62532 0.64618 0.66067 Eigenvalues --- 0.66812 0.66906 0.70945 0.76615 0.76831 Eigenvalues --- 0.76919 0.81056 0.90723 0.91848 0.92095 Eigenvalues --- 0.92324 0.93367 0.93535 0.93970 0.94141 Eigenvalues --- 0.94240 0.94390 0.99883 1.03677 4.41955 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.936704 Eigenvector: 1 R1 0.00559 R2 0.00054 R3 0.00684 R4 0.08439 R5 0.05868 R6 -0.01245 R7 -0.02335 R8 0.05524 R9 -0.00164 R10 0.07681 R11 0.00929 R12 0.03083 R13 -0.01270 R14 0.00907 R15 -0.10971 R16 -0.00098 R17 -0.00828 R18 -0.02806 R19 -0.01570 R20 0.00927 R21 -0.05636 R22 -0.00395 R23 -0.02568 R24 0.03332 R25 -0.02050 R26 0.00402 R27 0.02288 R28 -0.11655 R29 -0.02427 R30 0.01334 R31 0.00916 R32 -0.00647 R33 0.00548 R34 0.01017 R35 0.04987 R36 -0.00835 R37 -0.02660 R38 -0.01472 R39 0.03343 R40 -0.02294 R41 -0.00234 R42 0.00617 R43 -0.00424 R44 0.05115 R45 -0.01000 R46 -0.00424 R47 -0.03912 R48 0.00996 R49 -0.08470 R50 -0.00338 R51 -0.04852 R52 -0.00431 R53 -0.02475 R54 -0.01475 R55 0.00268 R56 -0.00678 R57 0.00653 R58 -0.00228 R59 -0.01299 R60 -0.00824 R61 0.03891 R62 -0.01016 R63 0.00105 R64 -0.00188 R65 0.03085 R66 0.00182 R67 -0.00211 R68 -0.03392 R69 0.00022 R70 -0.00997 R71 0.03554 A1 -0.01049 A2 0.01689 A3 -0.00794 A4 -0.15802 A5 -0.07361 A6 0.03375 A7 0.28963 A8 0.00471 A9 -0.08430 A10 -0.08766 A11 0.20569 A12 -0.10747 A13 0.00076 A14 0.30797 A15 -0.08154 A16 -0.13747 A17 -0.18470 A18 0.02925 A19 0.05133 A20 -0.06058 A21 0.01219 A22 0.04651 A23 -0.00102 A24 0.00829 A25 -0.00503 A26 0.05877 A27 -0.03006 A28 -0.02852 A29 -0.01810 A30 -0.03988 A31 0.05984 A32 0.01245 A33 0.02015 A34 0.00986 A35 0.00639 A36 0.00662 A37 -0.05324 A38 -0.01705 A39 0.08810 A40 -0.06934 A41 -0.19576 A42 0.07100 A43 0.00894 A44 -0.00358 A45 0.12257 A46 -0.00251 A47 0.00334 A48 -0.07358 A49 0.09563 A50 -0.03638 A51 0.07322 A52 -0.04127 A53 -0.00156 A54 0.01837 A55 -0.06408 A56 0.01153 A57 0.01479 A58 0.00111 A59 -0.01553 A60 0.03352 A61 -0.01128 A62 -0.00465 A63 0.01826 A64 0.01942 A65 -0.01489 A66 0.00394 A67 -0.00397 A68 -0.01284 A69 0.00795 A70 0.01570 A71 -0.01194 A72 -0.00217 A73 -0.00759 A74 0.05331 A75 -0.05092 A76 -0.00293 A77 -0.01901 A78 0.01608 A79 -0.02713 A80 -0.01489 A81 0.02763 A82 0.01815 A83 -0.02442 A84 0.01708 A85 0.00835 A86 0.03691 A87 -0.01365 A88 -0.00563 A89 -0.00426 A90 -0.03011 A91 0.01608 A92 -0.11755 A93 0.00612 A94 0.00886 A95 -0.01381 A96 -0.00672 A97 0.00095 A98 0.00423 A99 -0.02013 A100 -0.00210 A101 0.02287 A102 -0.00593 A103 -0.00324 A104 0.00906 A105 0.00208 A106 0.01367 A107 -0.00522 A108 -0.00467 A109 -0.00288 A110 -0.00516 A111 0.00381 A112 -0.02060 A113 0.00907 A114 0.01179 A115 0.00451 A116 -0.00470 A117 0.00069 A118 0.02693 A119 -0.04555 A120 0.01788 D1 0.08020 D2 -0.12403 D3 0.01302 D4 0.08620 D5 -0.11803 D6 0.01902 D7 -0.03852 D8 0.13264 D9 -0.06155 D10 0.10961 D11 -0.01369 D12 0.15747 D13 0.18013 D14 0.08424 D15 0.02466 D16 0.23560 D17 0.13971 D18 0.08012 D19 0.11921 D20 0.02332 D21 -0.03626 D22 -0.09262 D23 0.07935 D24 -0.03735 D25 -0.00586 D26 -0.03537 D27 -0.00628 D28 0.02521 D29 -0.00430 D30 0.01994 D31 0.05143 D32 0.02192 D33 0.01608 D34 0.01907 D35 -0.00441 D36 -0.00142 D37 -0.00659 D38 -0.00361 D39 0.02004 D40 0.00251 D41 0.02583 D42 0.00831 D43 0.00909 D44 -0.01848 D45 0.02851 D46 0.01111 D47 -0.01646 D48 0.03053 D49 0.05480 D50 0.10682 D51 0.09211 D52 0.14413 D53 0.03292 D54 0.08494 D55 0.06702 D56 -0.00753 D57 0.04011 D58 0.03298 D59 -0.04157 D60 0.00607 D61 0.05838 D62 -0.01617 D63 0.03148 D64 0.00176 D65 0.04535 D66 0.05661 D67 0.10020 D68 0.03331 D69 0.05880 D70 -0.00511 D71 0.00664 D72 0.08183 D73 0.03657 D74 0.04628 D75 0.07084 D76 0.02557 D77 0.03529 D78 0.00837 D79 0.01807 D80 0.01899 D81 0.02869 D82 0.01009 D83 0.01979 D84 -0.04896 D85 -0.03815 D86 0.00880 D87 0.00573 D88 0.00905 D89 -0.00955 D90 -0.01263 D91 -0.00931 D92 0.04079 D93 0.00619 D94 0.05671 D95 0.02211 D96 0.00957 D97 -0.02987 D98 0.01897 D99 -0.02046 D100 0.01805 D101 -0.02138 D102 0.02222 D103 -0.01785 D104 0.04496 D105 0.02384 D106 0.03839 D107 0.01115 D108 -0.00997 D109 0.00457 D110 0.05818 D111 0.04776 D112 0.06170 D113 0.05128 D114 0.03179 D115 0.02137 D116 0.02195 D117 0.01312 D118 0.00525 D119 -0.00158 D120 -0.01042 D121 -0.01829 D122 0.03422 D123 0.02539 D124 0.01752 D125 0.01473 D126 0.03949 D127 0.02583 D128 0.05059 D129 -0.02026 D130 -0.01783 D131 -0.01692 D132 -0.03702 D133 0.02771 D134 -0.03449 D135 0.03024 D136 -0.03272 D137 0.03200 D138 0.00520 D139 0.01076 D140 -0.00583 D141 -0.00026 D142 -0.00765 D143 -0.00209 D144 -0.00298 D145 -0.00489 D146 -0.00383 D147 0.00648 D148 0.00457 D149 0.00564 D150 0.00631 D151 0.00441 D152 0.00547 D153 -0.03061 D154 0.03222 D155 -0.00276 D156 -0.00528 D157 0.00776 D158 -0.00197 D159 -0.00450 D160 0.00854 D161 -0.00207 D162 -0.00460 D163 0.00844 D164 0.02167 D165 -0.00478 D166 0.02168 D167 -0.00476 D168 0.02116 D169 -0.00528 Cosine: 0.481 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.79052 0.20948 Cosine: 0.975 > 0.970 Length: 1.023 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.19276824 RMS(Int)= 0.02779907 Iteration 2 RMS(Cart)= 0.24678372 RMS(Int)= 0.01074541 Iteration 3 RMS(Cart)= 0.12792815 RMS(Int)= 0.00146157 Iteration 4 RMS(Cart)= 0.00741523 RMS(Int)= 0.00006773 Iteration 5 RMS(Cart)= 0.00000630 RMS(Int)= 0.00006772 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006772 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77089 0.00032 0.00078 -0.00273 -0.00195 2.76894 R2 1.92621 -0.00041 0.00014 -0.00167 -0.00152 1.92468 R3 1.92641 -0.00064 0.00001 -0.00147 -0.00146 1.92495 R4 2.89515 -0.00257 0.00060 -0.00728 -0.00668 2.88847 R5 2.92922 -0.00100 0.00047 -0.00724 -0.00677 2.92245 R6 2.09471 0.00076 -0.00083 0.00595 0.00512 2.09983 R7 2.29374 -0.00098 -0.00044 0.00044 0.00000 2.29374 R8 2.54053 0.00495 0.00094 0.00583 0.00677 2.54730 R9 1.84635 -0.00059 0.00003 -0.00062 -0.00059 1.84576 R10 2.91844 -0.00204 0.00027 -0.00706 -0.00679 2.91165 R11 2.06655 0.00052 0.00003 0.00172 0.00175 2.06830 R12 2.06762 -0.00027 -0.00061 0.00259 0.00198 2.06960 R13 2.87880 -0.00022 0.00026 -0.00148 -0.00122 2.87758 R14 2.07179 -0.00028 -0.00007 -0.00068 -0.00075 2.07104 R15 2.06892 0.00164 0.00020 0.00204 0.00224 2.07116 R16 2.31775 0.00214 -0.00014 0.00338 0.00324 2.32099 R17 2.58338 -0.00096 -0.00002 -0.00015 -0.00017 2.58321 R18 2.73051 0.00175 -0.00027 0.00650 0.00623 2.73673 R19 1.92157 -0.00181 0.00032 -0.00442 -0.00410 1.91747 R20 2.93158 -0.00054 -0.00072 0.00023 -0.00049 2.93108 R21 2.93468 0.00415 -0.00020 0.00408 0.00388 2.93856 R22 2.07346 0.00087 0.00054 0.00084 0.00138 2.07484 R23 2.32078 0.00107 -0.00019 0.00233 0.00214 2.32292 R24 2.57088 -0.00109 -0.00121 0.00558 0.00437 2.57524 R25 3.49636 0.00304 0.00008 0.00803 0.00811 3.50447 R26 2.06128 -0.00037 0.00005 -0.00159 -0.00155 2.05973 R27 2.06987 -0.00105 -0.00014 -0.00269 -0.00282 2.06705 R28 3.94594 0.00226 -0.00209 0.00195 -0.00014 3.94580 R29 2.74570 -0.00010 -0.00165 0.00496 0.00332 2.74902 R30 1.91533 0.00133 -0.00013 0.00346 0.00333 1.91866 R31 2.89215 -0.00310 -0.00009 -0.00359 -0.00368 2.88847 R32 2.06772 0.00002 -0.00013 0.00084 0.00072 2.06844 R33 2.06581 0.00023 0.00045 -0.00104 -0.00060 2.06521 R34 2.28604 0.00013 -0.00005 0.00008 0.00003 2.28606 R35 2.53605 -0.00280 0.00138 -0.00208 -0.00070 2.53535 R36 1.86908 0.00182 -0.00162 0.00698 0.00536 1.87444 R37 2.73622 -0.00065 0.00004 -0.00123 -0.00119 2.73502 R38 2.55055 -0.00037 0.00092 -0.00313 -0.00221 2.54834 R39 1.92997 0.00058 0.00001 0.00136 0.00137 1.93134 R40 2.88483 -0.00042 -0.00044 0.00056 0.00013 2.88496 R41 2.07331 -0.00015 0.00022 -0.00075 -0.00053 2.07277 R42 2.06098 0.00028 -0.00023 0.00132 0.00109 2.06207 R43 2.28368 -0.00060 0.00003 -0.00131 -0.00128 2.28240 R44 2.54849 0.00325 0.00116 0.00324 0.00440 2.55289 R45 1.84610 -0.00061 -0.00010 -0.00019 -0.00029 1.84581 R46 2.33368 -0.00186 -0.00084 0.00188 0.00104 2.33472 R47 2.93844 0.00207 -0.00062 0.00698 0.00636 2.94480 R48 2.76844 0.00121 -0.00019 0.00142 0.00124 2.76967 R49 2.88238 0.00263 -0.00047 0.00439 0.00391 2.88629 R50 2.07344 0.00014 0.00002 -0.00022 -0.00020 2.07324 R51 2.57920 -0.00092 -0.00036 -0.00046 -0.00082 2.57838 R52 1.91166 -0.00030 -0.00000 -0.00031 -0.00031 1.91134 R53 3.49548 0.00037 -0.00017 0.00288 0.00271 3.49818 R54 2.05112 0.00110 0.00048 0.00157 0.00205 2.05318 R55 2.06741 0.00045 -0.00007 0.00126 0.00119 2.06860 R56 2.89544 -0.00005 0.00071 -0.00134 -0.00063 2.89481 R57 2.75236 0.00084 0.00043 0.00110 0.00153 2.75389 R58 2.91624 0.00017 -0.00082 0.00224 0.00142 2.91765 R59 2.07845 -0.00067 0.00039 -0.00289 -0.00250 2.07595 R60 2.28970 -0.00075 0.00018 -0.00177 -0.00159 2.28812 R61 2.55220 0.00304 0.00036 0.00460 0.00497 2.55717 R62 1.84598 -0.00050 0.00002 -0.00035 -0.00033 1.84565 R63 1.92613 0.00002 -0.00008 0.00040 0.00032 1.92645 R64 1.92920 0.00009 -0.00012 0.00069 0.00057 1.92977 R65 2.89644 -0.00015 0.00093 -0.00288 -0.00195 2.89449 R66 2.06761 0.00032 -0.00016 0.00159 0.00143 2.06904 R67 2.07289 -0.00034 0.00002 -0.00116 -0.00114 2.07175 R68 2.87401 -0.00075 -0.00012 -0.00190 -0.00202 2.87199 R69 2.07399 -0.00014 0.00011 -0.00081 -0.00069 2.07330 R70 2.07421 -0.00002 -0.00027 0.00022 -0.00005 2.07417 R71 2.33050 0.00220 -0.00011 0.00318 0.00307 2.33357 A1 1.89370 0.00068 -0.00128 0.01196 0.01061 1.90431 A2 1.89932 0.00090 -0.00023 0.00765 0.00736 1.90668 A3 1.87367 -0.00027 -0.00112 0.00813 0.00688 1.88055 A4 1.85755 0.00196 -0.00010 0.00001 -0.00033 1.85722 A5 1.93029 0.00054 0.00067 -0.00529 -0.00478 1.92552 A6 1.96513 -0.00043 -0.00148 0.01065 0.00913 1.97426 A7 2.03784 -0.00355 0.00191 -0.02453 -0.02267 2.01518 A8 1.78789 0.00052 -0.00194 0.01995 0.01803 1.80592 A9 1.88293 0.00088 0.00062 0.00160 0.00234 1.88526 A10 2.13662 0.00374 -0.00096 0.01638 0.01541 2.15203 A11 2.00828 -0.00485 0.00341 -0.03131 -0.02791 1.98037 A12 2.13627 0.00112 -0.00207 0.01288 0.01081 2.14708 A13 1.84814 0.00015 0.00166 -0.00854 -0.00687 1.84126 A14 1.97371 -0.00039 -0.00307 0.02285 0.01965 1.99336 A15 1.87504 0.00064 0.00251 -0.01042 -0.00782 1.86723 A16 1.92749 0.00008 -0.00018 -0.00030 -0.00081 1.92668 A17 1.90996 -0.00005 0.00249 -0.02151 -0.01892 1.89104 A18 1.90245 0.00014 -0.00164 0.01590 0.01409 1.91655 A19 1.87235 -0.00043 0.00010 -0.00895 -0.00880 1.86355 A20 1.94310 -0.00147 0.00076 -0.01204 -0.01135 1.93176 A21 1.92524 -0.00087 0.00154 -0.01685 -0.01536 1.90988 A22 1.90779 0.00175 -0.00141 0.02278 0.02142 1.92921 A23 1.85966 0.00107 0.00016 0.00137 0.00135 1.86100 A24 1.94518 -0.00029 -0.00024 -0.00180 -0.00200 1.94318 A25 1.88153 -0.00021 -0.00078 0.00598 0.00527 1.88680 A26 2.13577 -0.00089 0.00081 -0.00547 -0.00467 2.13111 A27 2.01920 -0.00002 -0.00018 -0.00156 -0.00174 2.01745 A28 2.12703 0.00091 -0.00069 0.00741 0.00671 2.13374 A29 2.11027 0.00177 -0.00111 0.01181 0.01084 2.12111 A30 2.14368 -0.00156 -0.00164 -0.00813 -0.00963 2.13405 A31 1.99779 -0.00025 -0.00152 0.00401 0.00264 2.00044 A32 1.85504 -0.00425 -0.00077 0.00802 0.00723 1.86227 A33 1.92697 -0.00479 0.00018 -0.00618 -0.00615 1.92082 A34 1.89474 0.00222 0.00226 -0.01065 -0.00847 1.88627 A35 1.97411 0.01252 -0.00186 0.01988 0.01803 1.99214 A36 1.91404 -0.00331 -0.00073 -0.00055 -0.00121 1.91283 A37 1.89737 -0.00267 0.00102 -0.01125 -0.01030 1.88708 A38 2.09793 -0.00129 0.00048 0.00687 0.00735 2.10528 A39 2.03854 0.00164 0.00149 -0.02609 -0.02460 2.01393 A40 2.14616 -0.00043 -0.00193 0.01945 0.01751 2.16367 A41 1.92341 0.00560 -0.00153 0.01816 0.01666 1.94007 A42 1.89690 -0.00795 0.00214 -0.02068 -0.01854 1.87836 A43 1.93641 0.00471 0.00010 0.00007 0.00018 1.93659 A44 1.87570 -0.00083 -0.00091 0.00585 0.00502 1.88072 A45 1.92493 -0.00309 -0.00081 -0.01054 -0.01135 1.91358 A46 1.90518 0.00125 0.00104 0.00707 0.00809 1.91327 A47 1.81008 0.00896 0.00280 -0.01431 -0.01151 1.79857 A48 2.10788 -0.00078 -0.00024 0.02496 0.02482 2.13270 A49 2.05533 -0.00172 0.00523 -0.03415 -0.02895 2.02637 A50 2.03639 0.00336 0.00137 0.01353 0.01514 2.05153 A51 2.02347 -0.00058 0.00072 -0.01641 -0.01568 2.00779 A52 1.92552 0.00033 0.00065 0.00551 0.00613 1.93165 A53 1.87837 -0.00025 -0.00071 0.00195 0.00127 1.87964 A54 1.86522 0.00052 -0.00017 -0.00034 -0.00052 1.86470 A55 1.88619 0.00026 -0.00042 0.01067 0.01025 1.89645 A56 1.88034 -0.00027 -0.00014 -0.00038 -0.00054 1.87980 A57 2.13460 0.00150 0.00022 0.00394 0.00390 2.13850 A58 1.96422 -0.00180 0.00021 -0.00063 -0.00067 1.96355 A59 2.18367 0.00040 -0.00030 -0.00200 -0.00256 2.18111 A60 1.94123 -0.00154 -0.00648 0.02141 0.01493 1.95615 A61 2.13739 -0.00075 -0.00069 0.00073 0.00001 2.13740 A62 2.08852 0.00011 -0.00054 0.00263 0.00206 2.09058 A63 2.04553 0.00068 0.00096 -0.00087 0.00005 2.04559 A64 2.01556 -0.00077 -0.00101 -0.00046 -0.00147 2.01409 A65 1.91220 0.00054 -0.00091 0.00838 0.00747 1.91967 A66 1.90260 0.00019 -0.00031 0.00026 -0.00005 1.90255 A67 1.86521 0.00012 0.00060 -0.00068 -0.00009 1.86513 A68 1.88134 0.00019 0.00045 -0.00204 -0.00159 1.87975 A69 1.88253 -0.00026 0.00137 -0.00612 -0.00475 1.87778 A70 2.15297 0.00018 0.00214 -0.00420 -0.00206 2.15091 A71 1.97142 -0.00015 -0.00205 0.00484 0.00278 1.97420 A72 2.15792 -0.00002 -0.00005 -0.00043 -0.00049 2.15743 A73 1.85575 -0.00058 0.00060 -0.00596 -0.00536 1.85039 A74 2.15482 -0.00354 0.00261 -0.01541 -0.01280 2.14202 A75 1.98019 0.00152 -0.00114 0.00757 0.00643 1.98662 A76 2.14804 0.00202 -0.00149 0.00794 0.00645 2.15449 A77 1.95507 -0.00148 -0.00155 0.00446 0.00291 1.95798 A78 1.93112 0.00452 0.00063 -0.00715 -0.00652 1.92460 A79 1.86571 -0.00051 0.00015 0.00536 0.00551 1.87122 A80 1.92090 -0.00234 -0.00114 0.00797 0.00684 1.92774 A81 1.86632 0.00088 0.00119 -0.00902 -0.00783 1.85849 A82 1.92284 -0.00117 0.00081 -0.00188 -0.00105 1.92179 A83 2.15096 0.00214 -0.00135 0.00619 0.00483 2.15579 A84 2.04991 -0.00105 0.00057 -0.00252 -0.00197 2.04794 A85 2.07583 -0.00108 0.00069 -0.00252 -0.00184 2.07398 A86 1.95745 -0.01283 -0.00307 -0.00363 -0.00677 1.95068 A87 1.90911 0.00364 0.00016 0.01102 0.01117 1.92028 A88 1.93458 0.00213 0.00014 -0.00823 -0.00813 1.92645 A89 1.87333 0.00547 0.00260 0.01210 0.01469 1.88802 A90 1.91221 0.00341 -0.00097 -0.00387 -0.00492 1.90729 A91 1.87429 -0.00124 0.00138 -0.00680 -0.00538 1.86890 A92 1.75671 0.02871 0.00116 0.01793 0.01909 1.77580 A93 1.97370 -0.00017 -0.00008 -0.00581 -0.00595 1.96776 A94 1.92781 -0.00095 0.00442 -0.01904 -0.01467 1.91314 A95 1.85269 0.00068 -0.00359 0.02027 0.01672 1.86942 A96 1.92670 0.00070 0.00083 -0.00169 -0.00096 1.92573 A97 1.89184 -0.00035 -0.00202 0.00524 0.00324 1.89508 A98 1.88740 0.00011 0.00004 0.00281 0.00289 1.89029 A99 2.18463 -0.00103 -0.00193 0.00233 0.00037 2.18500 A100 1.95038 0.00127 0.00199 -0.00088 0.00108 1.95146 A101 2.14811 -0.00024 -0.00009 -0.00128 -0.00140 2.14671 A102 1.86304 -0.00023 -0.00032 -0.00123 -0.00155 1.86149 A103 1.91016 -0.00015 -0.00163 0.00625 0.00461 1.91477 A104 1.89098 -0.00020 0.00023 0.00013 0.00035 1.89133 A105 1.82300 0.00041 0.00017 0.00546 0.00562 1.82861 A106 1.95111 0.00005 0.00041 -0.00099 -0.00058 1.95053 A107 1.90812 0.00016 -0.00002 0.00087 0.00085 1.90896 A108 1.90847 0.00005 0.00004 0.00330 0.00334 1.91181 A109 1.93194 -0.00029 -0.00003 -0.00430 -0.00433 1.92761 A110 1.89327 0.00009 -0.00028 0.00224 0.00197 1.89524 A111 1.86894 -0.00008 -0.00015 -0.00103 -0.00118 1.86777 A112 1.95892 -0.00064 -0.00129 -0.00139 -0.00268 1.95624 A113 1.93431 0.00023 -0.00024 0.00009 -0.00015 1.93416 A114 1.89157 -0.00001 -0.00013 0.00177 0.00164 1.89321 A115 1.93528 0.00006 0.00089 -0.00224 -0.00135 1.93393 A116 1.87226 0.00050 0.00092 0.00103 0.00195 1.87422 A117 1.86753 -0.00012 -0.00009 0.00100 0.00092 1.86845 A118 2.02399 0.00004 0.00110 -0.00181 -0.00069 2.02330 A119 2.11675 0.00132 -0.00131 0.00752 0.00622 2.12297 A120 2.14197 -0.00136 0.00002 -0.00558 -0.00554 2.13643 D1 -0.85119 -0.00093 -0.00444 0.03588 0.03145 -0.81974 D2 -3.08095 0.00180 -0.00723 0.07024 0.06308 -3.01788 D3 1.09425 0.00058 -0.00748 0.06464 0.05721 1.15146 D4 -2.88467 -0.00147 -0.00229 0.01551 0.01316 -2.87152 D5 1.16875 0.00126 -0.00508 0.04987 0.04478 1.21353 D6 -0.93923 0.00004 -0.00533 0.04427 0.03891 -0.90032 D7 0.66195 -0.00034 0.00831 -0.02298 -0.01466 0.64729 D8 -2.54635 -0.00010 0.01858 -0.05654 -0.03798 -2.58433 D9 2.82649 -0.00052 0.01046 -0.04703 -0.03647 2.79002 D10 -0.38181 -0.00028 0.02074 -0.08058 -0.05978 -0.44160 D11 -1.40406 -0.00090 0.01087 -0.04398 -0.03317 -1.43722 D12 1.67082 -0.00065 0.02114 -0.07753 -0.05648 1.61434 D13 -2.15576 -0.00042 -0.00119 -0.02146 -0.02259 -2.17834 D14 -0.04640 -0.00029 0.00171 -0.04134 -0.03958 -0.08599 D15 1.99028 -0.00039 0.00319 -0.05819 -0.05493 1.93535 D16 2.00050 -0.00084 -0.00308 0.00144 -0.00168 1.99881 D17 -2.17334 -0.00071 -0.00018 -0.01844 -0.01868 -2.19202 D18 -0.13665 -0.00080 0.00130 -0.03528 -0.03403 -0.17068 D19 0.00045 -0.00003 -0.00219 -0.01053 -0.01272 -0.01227 D20 2.10980 0.00010 0.00071 -0.03041 -0.02972 2.08008 D21 -2.13670 0.00000 0.00219 -0.04725 -0.04506 -2.18176 D22 -3.07729 -0.00015 -0.00706 0.02285 0.01575 -3.06154 D23 -0.00240 0.00020 0.00321 -0.01054 -0.00729 -0.00968 D24 3.00928 0.00021 0.00742 -0.00854 -0.00116 3.00812 D25 0.94850 0.00036 0.00574 0.00810 0.01367 0.96217 D26 -1.11738 0.00007 0.00665 -0.00304 0.00351 -1.11387 D27 0.91985 -0.00031 0.00455 0.00471 0.00932 0.92917 D28 -1.14092 -0.00017 0.00287 0.02134 0.02414 -1.11678 D29 3.07638 -0.00045 0.00377 0.01021 0.01399 3.09037 D30 -1.12286 0.00015 0.00396 0.01856 0.02269 -1.10017 D31 3.09955 0.00030 0.00228 0.03520 0.03751 3.13706 D32 1.03367 0.00001 0.00318 0.02406 0.02736 1.06102 D33 -1.33461 0.00093 -0.01562 0.06361 0.04800 -1.28661 D34 1.75546 0.00109 -0.01686 0.07203 0.05517 1.81062 D35 0.76529 -0.00030 -0.01320 0.03707 0.02388 0.78917 D36 -2.42783 -0.00014 -0.01444 0.04550 0.03104 -2.39679 D37 2.81348 -0.00007 -0.01417 0.04411 0.02995 2.84343 D38 -0.37963 0.00009 -0.01541 0.05253 0.03711 -0.34252 D39 3.07840 -0.00018 -0.00295 0.00125 -0.00176 3.07663 D40 0.21845 0.00002 0.01345 -0.03315 -0.01966 0.19879 D41 -0.11444 -0.00008 -0.00413 0.00921 0.00504 -0.10940 D42 -2.97439 0.00012 0.01227 -0.02519 -0.01285 -2.98724 D43 -2.72765 0.00469 -0.01119 0.02395 0.01272 -2.71493 D44 1.40840 -0.00506 -0.00855 -0.00172 -0.01027 1.39813 D45 -0.66988 -0.00033 -0.01131 0.02218 0.01082 -0.65906 D46 0.15444 0.00427 -0.02633 0.05364 0.02732 0.18176 D47 -1.99269 -0.00548 -0.02369 0.02797 0.00433 -1.98836 D48 2.21221 -0.00075 -0.02646 0.05187 0.02542 2.23763 D49 -0.01880 0.00040 -0.01153 0.01219 0.00062 -0.01818 D50 3.08790 -0.00219 -0.00971 0.01997 0.01018 3.09808 D51 2.09841 -0.00090 -0.01292 0.02190 0.00904 2.10745 D52 -1.07808 -0.00349 -0.01110 0.02967 0.01860 -1.05948 D53 -2.06373 0.00182 -0.01339 0.02061 0.00725 -2.05649 D54 1.04296 -0.00076 -0.01157 0.02838 0.01681 1.05977 D55 -2.68407 0.00223 0.00081 0.00038 0.00120 -2.68287 D56 -0.63289 -0.00026 0.00008 0.00563 0.00565 -0.62724 D57 1.46199 -0.00089 0.00281 0.00120 0.00399 1.46598 D58 1.52302 0.00269 0.00288 -0.01868 -0.01577 1.50725 D59 -2.70899 0.00020 0.00215 -0.01343 -0.01132 -2.72030 D60 -0.61410 -0.00044 0.00489 -0.01786 -0.01298 -0.62708 D61 -0.60738 0.00047 0.00432 -0.02319 -0.01879 -0.62618 D62 1.44380 -0.00202 0.00360 -0.01794 -0.01434 1.42946 D63 -2.74450 -0.00266 0.00633 -0.02237 -0.01600 -2.76051 D64 2.97757 0.00544 0.00170 0.03375 0.03511 3.01268 D65 0.27789 0.00248 -0.01675 0.01998 0.00352 0.28142 D66 -0.19997 0.00276 0.00361 0.04145 0.04477 -0.15520 D67 -2.89965 -0.00020 -0.01484 0.02768 0.01319 -2.88647 D68 -2.87673 -0.01346 -0.00409 0.04438 0.04035 -2.83638 D69 1.34220 -0.00654 -0.00527 0.05571 0.05040 1.39260 D70 -0.73287 -0.00581 -0.00553 0.04964 0.04409 -0.68877 D71 1.42626 0.00387 0.00294 -0.10925 -0.10631 1.31995 D72 -1.79999 0.00028 -0.00980 -0.00444 -0.01445 -1.81444 D73 2.36056 -0.00025 -0.01063 0.00366 -0.00715 2.35341 D74 0.31346 0.00004 -0.01041 -0.00003 -0.01063 0.30283 D75 0.90427 0.00199 0.00921 -0.00242 0.00697 0.91125 D76 -1.21836 0.00146 0.00838 0.00569 0.01428 -1.20409 D77 3.01773 0.00175 0.00860 0.00199 0.01079 3.02852 D78 -2.81309 -0.00121 -0.00963 0.00518 -0.00451 -2.81760 D79 0.29047 0.00163 -0.00106 0.04120 0.04013 0.33060 D80 -0.65864 -0.00077 -0.00842 0.00087 -0.00756 -0.66620 D81 2.44492 0.00207 0.00015 0.03689 0.03707 2.48200 D82 1.36084 -0.00069 -0.00888 0.00553 -0.00335 1.35749 D83 -1.81878 0.00214 -0.00031 0.04154 0.04128 -1.77750 D84 -2.96469 -0.00258 -0.01040 -0.02927 -0.03960 -3.00429 D85 0.13761 0.00038 -0.00155 0.00810 0.00649 0.14409 D86 1.81078 -0.00001 0.00619 -0.01713 -0.01094 1.79984 D87 -2.36584 0.00002 0.00558 -0.01194 -0.00635 -2.37219 D88 -0.30950 0.00013 0.00653 -0.01435 -0.00781 -0.31730 D89 -1.16211 -0.00036 0.00792 -0.03476 -0.02684 -1.18895 D90 0.94445 -0.00033 0.00731 -0.02956 -0.02225 0.92220 D91 3.00080 -0.00022 0.00826 -0.03197 -0.02371 2.97709 D92 0.11890 0.00001 0.00081 -0.00820 -0.00738 0.11153 D93 -3.03992 0.00022 -0.00044 -0.00119 -0.00164 -3.04156 D94 3.09571 0.00030 -0.00102 0.00933 0.00832 3.10403 D95 -0.06311 0.00051 -0.00227 0.01634 0.01406 -0.04905 D96 -2.90485 -0.00006 0.02305 -0.06789 -0.04485 -2.94970 D97 0.28034 -0.00041 0.02210 -0.07321 -0.05111 0.22923 D98 1.24646 -0.00034 0.02443 -0.07786 -0.05344 1.19302 D99 -1.85154 -0.00069 0.02348 -0.08318 -0.05970 -1.91124 D100 -0.77317 -0.00019 0.02231 -0.06943 -0.04712 -0.82029 D101 2.41202 -0.00054 0.02136 -0.07474 -0.05338 2.35864 D102 3.09151 0.00052 0.00142 0.00981 0.01123 3.10274 D103 -0.00635 0.00017 0.00041 0.00459 0.00499 -0.00136 D104 1.03547 0.00101 0.01012 -0.00226 0.00786 1.04333 D105 -3.09728 0.00022 0.00800 0.00603 0.01403 -3.08325 D106 -1.00339 0.00106 0.00944 0.00297 0.01239 -0.99100 D107 -2.12327 0.00116 0.00894 0.00446 0.01342 -2.10985 D108 0.02716 0.00036 0.00682 0.01276 0.01959 0.04675 D109 2.12105 0.00120 0.00826 0.00969 0.01795 2.13900 D110 -1.44674 0.00108 0.00177 -0.01093 -0.00915 -1.45589 D111 1.81857 0.00109 0.00249 -0.02157 -0.01908 1.79949 D112 2.68025 -0.00200 0.00286 -0.01066 -0.00780 2.67245 D113 -0.33762 -0.00199 0.00359 -0.02131 -0.01773 -0.35535 D114 0.59175 0.00019 0.00182 -0.00749 -0.00568 0.58608 D115 -2.42612 0.00020 0.00254 -0.01814 -0.01560 -2.44172 D116 2.89210 0.00287 0.01999 0.10839 0.12837 3.02047 D117 0.81577 0.00169 0.01857 0.08828 0.10684 0.92261 D118 -1.24767 -0.00033 0.01670 0.09476 0.11149 -1.13618 D119 -1.22100 0.00249 0.01765 0.11471 0.13234 -1.08866 D120 2.98586 0.00130 0.01623 0.09460 0.11081 3.09666 D121 0.92242 -0.00072 0.01435 0.10109 0.11546 1.03788 D122 0.83280 0.00144 0.01891 0.10735 0.12624 0.95904 D123 -1.24353 0.00026 0.01748 0.08724 0.10471 -1.13882 D124 2.97622 -0.00176 0.01561 0.09373 0.10937 3.08558 D125 -3.05471 -0.00006 -0.00178 -0.00071 -0.00250 -3.05721 D126 0.11910 0.00017 0.00311 -0.00502 -0.00190 0.11720 D127 -0.03858 -0.00006 -0.00253 0.01010 0.00757 -0.03101 D128 3.13523 0.00017 0.00237 0.00579 0.00817 -3.13978 D129 -2.94539 -0.00291 0.02318 -0.52885 -0.50568 2.83212 D130 -0.84812 -0.00252 0.02321 -0.50953 -0.48629 -1.33442 D131 1.18179 0.00081 0.02577 -0.51295 -0.48719 0.69460 D132 -0.18010 -0.00018 0.02677 -0.04681 -0.02008 -0.20018 D133 2.95038 0.00022 0.02501 -0.02987 -0.00490 2.94548 D134 1.98899 -0.00012 0.03129 -0.06801 -0.03666 1.95232 D135 -1.16372 0.00028 0.02953 -0.05107 -0.02149 -1.18520 D136 -2.25219 -0.00009 0.03153 -0.06301 -0.03149 -2.28368 D137 0.87830 0.00031 0.02977 -0.04608 -0.01632 0.86198 D138 -0.97831 -0.00095 0.01491 -0.10007 -0.08516 -1.06348 D139 0.99949 -0.00064 0.01439 -0.09036 -0.07596 0.92353 D140 3.13518 -0.00010 0.00847 -0.06942 -0.06095 3.07423 D141 -1.17020 0.00020 0.00795 -0.05971 -0.05175 -1.22195 D142 1.07094 -0.00043 0.00915 -0.07499 -0.06585 1.00509 D143 3.04874 -0.00013 0.00864 -0.06528 -0.05665 2.99209 D144 3.03531 0.00014 -0.00241 0.02795 0.02553 3.06084 D145 0.88995 0.00035 -0.00263 0.03347 0.03084 0.92079 D146 -1.15105 0.00032 -0.00247 0.03233 0.02985 -1.12120 D147 -1.05206 -0.00027 0.00142 0.00536 0.00679 -1.04528 D148 3.08576 -0.00005 0.00119 0.01089 0.01209 3.09785 D149 1.04476 -0.00009 0.00136 0.00974 0.01111 1.05587 D150 1.01489 -0.00022 -0.00053 0.01242 0.01190 1.02679 D151 -1.13047 -0.00001 -0.00075 0.01795 0.01720 -1.11327 D152 3.11171 -0.00004 -0.00059 0.01680 0.01622 3.12793 D153 -3.11980 -0.00086 0.00400 -0.03411 -0.03012 3.13327 D154 0.01096 -0.00048 0.00225 -0.01756 -0.01532 -0.00435 D155 2.90535 0.00020 0.00240 0.00615 0.00855 2.91390 D156 -1.20348 -0.00002 0.00244 0.00225 0.00468 -1.19880 D157 0.84087 -0.00004 0.00212 0.00457 0.00669 0.84756 D158 -1.24608 0.00024 0.00264 0.00353 0.00617 -1.23990 D159 0.92828 0.00002 0.00268 -0.00037 0.00231 0.93058 D160 2.97263 -0.00000 0.00236 0.00195 0.00431 2.97694 D161 0.79965 0.00004 0.00228 0.00117 0.00345 0.80310 D162 2.97400 -0.00018 0.00232 -0.00273 -0.00042 2.97359 D163 -1.26483 -0.00020 0.00200 -0.00041 0.00159 -1.26324 D164 2.55281 0.00008 -0.01079 0.02316 0.01237 2.56517 D165 -0.62152 -0.00009 -0.01581 0.02780 0.01200 -0.60952 D166 0.37899 0.00021 -0.01019 0.02577 0.01557 0.39456 D167 -2.79534 0.00003 -0.01521 0.03042 0.01521 -2.78013 D168 -1.65452 0.00003 -0.01111 0.02518 0.01406 -1.64045 D169 1.45434 -0.00015 -0.01613 0.02983 0.01370 1.46804 Item Value Threshold Converged? Maximum Force 0.028706 0.002500 NO RMS Force 0.002569 0.001667 NO Maximum Displacement 2.057364 0.010000 NO RMS Displacement 0.536957 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.919015 -3.310322 1.400198 2 6 0 8.618323 -1.897061 1.156753 3 6 0 8.899662 -1.163614 2.467954 4 8 0 9.817818 -1.450390 3.208258 5 8 0 8.098695 -0.098350 2.669682 6 6 0 7.183056 -1.741022 0.602406 7 6 0 7.101594 -0.981364 -0.735612 8 6 0 5.688476 -1.036615 -1.300239 9 8 0 5.225812 -2.057351 -1.802786 10 7 0 4.952210 0.106797 -1.161880 11 6 0 3.621819 0.223343 -1.722069 12 6 0 3.359258 1.736992 -1.935901 13 8 0 4.206553 2.570077 -1.621130 14 6 0 2.589105 -0.476339 -0.793611 15 16 0 1.106769 -1.046543 -1.751035 16 7 0 2.163644 2.047022 -2.511664 17 6 0 1.696511 3.418949 -2.637383 18 6 0 0.608377 3.825420 -1.643858 19 8 0 -0.103786 4.787889 -1.816868 20 8 0 0.550912 3.007285 -0.582076 21 7 0 -3.575158 1.978754 2.120073 22 6 0 -4.093533 3.255148 2.563717 23 6 0 -5.289640 3.785317 1.777003 24 8 0 -5.712966 4.910414 1.894151 25 8 0 -5.850811 2.854978 0.974154 26 6 0 -2.447742 1.870242 1.388174 27 8 0 -1.716143 2.834747 1.141380 28 6 0 -2.150383 0.420060 0.901435 29 7 0 -3.226788 -0.113572 0.061963 30 6 0 -0.818902 0.375150 0.154464 31 16 0 -0.324084 -1.359157 -0.262816 32 6 0 -7.219272 -2.930527 -0.823341 33 6 0 -7.837016 -4.232449 -0.303710 34 8 0 -8.937341 -4.333818 0.191358 35 8 0 -6.998039 -5.283107 -0.456569 36 7 0 -8.186478 -1.844088 -0.912074 37 6 0 -6.035069 -2.522297 0.079328 38 6 0 -5.308697 -1.286860 -0.461206 39 6 0 -4.357750 -0.689509 0.562824 40 8 0 -4.603466 -0.689093 1.773001 41 1 0 9.818366 -3.383285 1.872622 42 1 0 8.996693 -3.795591 0.507947 43 1 0 9.318248 -1.419680 0.437770 44 1 0 8.423635 0.320879 3.489844 45 1 0 6.787608 -2.750182 0.450289 46 1 0 6.538179 -1.257276 1.343721 47 1 0 7.752431 -1.467698 -1.471134 48 1 0 7.441297 0.053269 -0.611610 49 1 0 5.366406 0.985896 -0.869990 50 1 0 3.613956 -0.292314 -2.691374 51 1 0 3.070358 -1.357749 -0.369894 52 1 0 2.271614 0.191878 0.012096 53 1 0 1.464340 1.310929 -2.513199 54 1 0 1.294785 3.600130 -3.639319 55 1 0 2.558212 4.077097 -2.500789 56 1 0 -0.233149 3.199101 -0.005581 57 1 0 -4.134936 1.132705 2.244083 58 1 0 -4.406947 3.188410 3.612731 59 1 0 -3.299709 4.001437 2.503581 60 1 0 -6.617860 3.289338 0.553407 61 1 0 -2.104800 -0.218503 1.792397 62 1 0 -3.068701 -0.137087 -0.936768 63 1 0 -0.034662 0.813676 0.765312 64 1 0 -0.877859 0.965465 -0.765496 65 1 0 -6.830775 -3.136397 -1.830063 66 1 0 -7.460035 -6.064874 -0.096987 67 1 0 -8.931212 -2.098861 -1.559921 68 1 0 -8.649554 -1.750816 -0.006704 69 1 0 -5.341186 -3.364251 0.171096 70 1 0 -6.402785 -2.298267 1.087552 71 1 0 -4.779998 -1.522079 -1.393338 72 1 0 -6.057002 -0.520275 -0.700200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0929351 0.0263978 0.0233567 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4972.0775346889 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.07984300 A.U. after 15 cycles Convg = 0.4555D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018493407 RMS 0.001843450 Step number 23 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-02 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- -1.93584 0.00174 0.00228 0.00230 0.00235 Eigenvalues --- 0.00249 0.00398 0.00591 0.00704 0.00727 Eigenvalues --- 0.00774 0.01007 0.01134 0.01379 0.01427 Eigenvalues --- 0.01432 0.01438 0.01493 0.01562 0.01751 Eigenvalues --- 0.01807 0.01900 0.01971 0.02020 0.02067 Eigenvalues --- 0.02089 0.02134 0.02178 0.02235 0.02283 Eigenvalues --- 0.02351 0.02493 0.02710 0.02880 0.02936 Eigenvalues --- 0.03109 0.03404 0.03517 0.03522 0.03889 Eigenvalues --- 0.03947 0.03977 0.03979 0.04264 0.04281 Eigenvalues --- 0.04387 0.04394 0.04498 0.04593 0.04616 Eigenvalues --- 0.04636 0.04740 0.04770 0.04838 0.04863 Eigenvalues --- 0.05039 0.05277 0.05346 0.05367 0.05372 Eigenvalues --- 0.05486 0.05530 0.05549 0.05647 0.05795 Eigenvalues --- 0.06517 0.06589 0.07005 0.07070 0.07268 Eigenvalues --- 0.07457 0.07802 0.08111 0.08385 0.08894 Eigenvalues --- 0.09422 0.09590 0.10682 0.10731 0.11087 Eigenvalues --- 0.11375 0.11616 0.12055 0.12672 0.12867 Eigenvalues --- 0.12922 0.13680 0.13991 0.14323 0.14750 Eigenvalues --- 0.15442 0.15616 0.15837 0.15956 0.15991 Eigenvalues --- 0.15997 0.16002 0.16005 0.16018 0.16079 Eigenvalues --- 0.16713 0.17179 0.17523 0.18452 0.18785 Eigenvalues --- 0.18850 0.19395 0.19540 0.19888 0.20689 Eigenvalues --- 0.21725 0.21892 0.21934 0.22040 0.22053 Eigenvalues --- 0.22279 0.22800 0.23036 0.23394 0.23682 Eigenvalues --- 0.24291 0.24573 0.24736 0.24879 0.24924 Eigenvalues --- 0.24975 0.24992 0.24998 0.25022 0.25053 Eigenvalues --- 0.25105 0.25168 0.25183 0.25242 0.26213 Eigenvalues --- 0.26450 0.26578 0.26908 0.27124 0.27186 Eigenvalues --- 0.27748 0.27819 0.28215 0.29811 0.34046 Eigenvalues --- 0.34123 0.34169 0.34209 0.34220 0.34259 Eigenvalues --- 0.34295 0.34300 0.34302 0.34316 0.34339 Eigenvalues --- 0.34357 0.34363 0.34436 0.34453 0.34463 Eigenvalues --- 0.34488 0.34527 0.34644 0.34799 0.35231 Eigenvalues --- 0.35408 0.35720 0.36517 0.37338 0.37632 Eigenvalues --- 0.38197 0.38281 0.38436 0.38669 0.39473 Eigenvalues --- 0.43352 0.43927 0.43935 0.43995 0.44009 Eigenvalues --- 0.45254 0.46462 0.47470 0.54003 0.60537 Eigenvalues --- 0.60861 0.61184 0.62501 0.64667 0.66196 Eigenvalues --- 0.66767 0.66970 0.70811 0.76612 0.76846 Eigenvalues --- 0.76930 0.80625 0.90706 0.91765 0.92072 Eigenvalues --- 0.92323 0.93387 0.93595 0.93978 0.94149 Eigenvalues --- 0.94379 0.94408 0.99912 1.03561 4.64147 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.935844 Eigenvector: 1 R1 0.00620 R2 -0.00007 R3 0.00625 R4 0.08119 R5 0.05640 R6 -0.01076 R7 -0.02302 R8 0.06046 R9 -0.00246 R10 0.07500 R11 0.01013 R12 0.03170 R13 -0.01350 R14 0.00865 R15 -0.10898 R16 0.00197 R17 -0.00821 R18 -0.02502 R19 -0.01808 R20 0.00889 R21 -0.05423 R22 -0.00294 R23 -0.02255 R24 0.03531 R25 -0.01827 R26 0.00331 R27 0.02189 R28 -0.11732 R29 -0.02351 R30 0.01533 R31 0.00611 R32 -0.00634 R33 0.00546 R34 0.00977 R35 0.04911 R36 -0.00527 R37 -0.02709 R38 -0.01618 R39 0.03474 R40 -0.02360 R41 -0.00242 R42 0.00662 R43 -0.00540 R44 0.05561 R45 -0.01062 R46 -0.00537 R47 -0.03475 R48 0.01326 R49 -0.08310 R50 -0.00353 R51 -0.04887 R52 -0.00459 R53 -0.02351 R54 -0.01450 R55 0.00460 R56 -0.00685 R57 0.00761 R58 -0.00245 R59 -0.01377 R60 -0.00948 R61 0.04268 R62 -0.01064 R63 0.00132 R64 -0.00150 R65 0.03080 R66 0.00236 R67 -0.00255 R68 -0.03562 R69 -0.00011 R70 -0.01013 R71 0.03855 A1 -0.00905 A2 0.01781 A3 -0.00837 A4 -0.15644 A5 -0.07329 A6 0.03532 A7 0.28717 A8 0.00696 A9 -0.08552 A10 -0.08282 A11 0.20015 A12 -0.10270 A13 -0.00083 A14 0.31340 A15 -0.08023 A16 -0.14603 A17 -0.18639 A18 0.02831 A19 0.05113 A20 -0.06423 A21 0.01018 A22 0.05052 A23 -0.00009 A24 0.00835 A25 -0.00519 A26 0.05760 A27 -0.03108 A28 -0.02634 A29 -0.01518 A30 -0.04294 A31 0.05984 A32 0.01127 A33 0.01578 A34 0.01094 A35 0.01494 A36 0.00408 A37 -0.05557 A38 -0.01526 A39 0.08152 A40 -0.06505 A41 -0.19590 A42 0.06479 A43 0.01319 A44 -0.00351 A45 0.12132 A46 -0.00052 A47 0.00570 A48 -0.06776 A49 0.09012 A50 -0.03441 A51 0.06964 A52 -0.03927 A53 -0.00158 A54 0.01911 A55 -0.06247 A56 0.01093 A57 0.01675 A58 0.00032 A59 -0.01716 A60 0.03569 A61 -0.01249 A62 -0.00436 A63 0.01905 A64 0.01827 A65 -0.01400 A66 0.00442 A67 -0.00401 A68 -0.01265 A69 0.00753 A70 0.01619 A71 -0.01230 A72 -0.00249 A73 -0.00867 A74 0.04635 A75 -0.04775 A76 0.00102 A77 -0.01842 A78 0.02046 A79 -0.02831 A80 -0.01893 A81 0.02838 A82 0.01746 A83 -0.02031 A84 0.01512 A85 0.00614 A86 0.02288 A87 -0.00776 A88 -0.00484 A89 -0.00042 A90 -0.02483 A91 0.01457 A92 -0.09379 A93 0.00567 A94 0.00786 A95 -0.01292 A96 -0.00582 A97 0.00067 A98 0.00432 A99 -0.02162 A100 -0.00103 A101 0.02241 A102 -0.00638 A103 -0.00315 A104 0.00908 A105 0.00255 A106 0.01381 A107 -0.00488 A108 -0.00451 A109 -0.00342 A110 -0.00518 A111 0.00371 A112 -0.02234 A113 0.00961 A114 0.01227 A115 0.00487 A116 -0.00409 A117 0.00049 A118 0.02717 A119 -0.04272 A120 0.01479 D1 0.08063 D2 -0.12407 D3 0.01462 D4 0.08571 D5 -0.11900 D6 0.01969 D7 -0.03870 D8 0.13437 D9 -0.06272 D10 0.11036 D11 -0.01295 D12 0.16012 D13 0.18225 D14 0.08402 D15 0.02390 D16 0.24024 D17 0.14201 D18 0.08189 D19 0.12198 D20 0.02375 D21 -0.03637 D22 -0.09356 D23 0.08006 D24 -0.04013 D25 -0.00823 D26 -0.03902 D27 -0.00577 D28 0.02613 D29 -0.00466 D30 0.02298 D31 0.05488 D32 0.02409 D33 0.01765 D34 0.02119 D35 -0.00549 D36 -0.00196 D37 -0.00726 D38 -0.00373 D39 0.02001 D40 0.00322 D41 0.02589 D42 0.00910 D43 0.01233 D44 -0.02299 D45 0.02863 D46 0.01423 D47 -0.02108 D48 0.03054 D49 0.05537 D50 0.10582 D51 0.09279 D52 0.14324 D53 0.03415 D54 0.08460 D55 0.06857 D56 -0.00677 D57 0.04082 D58 0.03242 D59 -0.04293 D60 0.00467 D61 0.05809 D62 -0.01726 D63 0.03033 D64 0.00871 D65 0.04692 D66 0.06198 D67 0.10018 D68 0.02166 D69 0.05593 D70 -0.01016 D71 0.00190 D72 0.08311 D73 0.03788 D74 0.04748 D75 0.07175 D76 0.02652 D77 0.03612 D78 0.00661 D79 0.02085 D80 0.01695 D81 0.03120 D82 0.00843 D83 0.02267 D84 -0.05274 D85 -0.03824 D86 0.00900 D87 0.00587 D88 0.00949 D89 -0.01003 D90 -0.01315 D91 -0.00953 D92 0.04124 D93 0.00628 D94 0.05795 D95 0.02299 D96 0.01003 D97 -0.03044 D98 0.01900 D99 -0.02146 D100 0.01844 D101 -0.02203 D102 0.02319 D103 -0.01791 D104 0.04653 D105 0.02390 D106 0.03956 D107 0.01162 D108 -0.01100 D109 0.00465 D110 0.05923 D111 0.04882 D112 0.05983 D113 0.04942 D114 0.03237 D115 0.02196 D116 0.02334 D117 0.01413 D118 0.00394 D119 0.00089 D120 -0.00832 D121 -0.01851 D122 0.03489 D123 0.02568 D124 0.01549 D125 0.01490 D126 0.04028 D127 0.02598 D128 0.05135 D129 -0.02641 D130 -0.02201 D131 -0.01830 D132 -0.03730 D133 0.02897 D134 -0.03506 D135 0.03121 D136 -0.03300 D137 0.03327 D138 0.00388 D139 0.01014 D140 -0.00606 D141 0.00020 D142 -0.00831 D143 -0.00205 D144 -0.00262 D145 -0.00416 D146 -0.00322 D147 0.00605 D148 0.00451 D149 0.00544 D150 0.00609 D151 0.00454 D152 0.00548 D153 -0.03242 D154 0.03227 D155 -0.00258 D156 -0.00547 D157 0.00798 D158 -0.00170 D159 -0.00460 D160 0.00885 D161 -0.00222 D162 -0.00511 D163 0.00834 D164 0.02182 D165 -0.00495 D166 0.02207 D167 -0.00470 D168 0.02123 D169 -0.00554 Cosine: 0.836 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.65186 0.34814 Cosine: 0.984 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.770 Iteration 1 RMS(Cart)= 0.22195872 RMS(Int)= 0.00506234 Iteration 2 RMS(Cart)= 0.01909035 RMS(Int)= 0.00009344 Iteration 3 RMS(Cart)= 0.00009245 RMS(Int)= 0.00009054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009054 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76894 0.00022 0.00052 -0.00034 0.00018 2.76912 R2 1.92468 0.00001 0.00041 -0.00093 -0.00052 1.92416 R3 1.92495 -0.00044 0.00039 -0.00142 -0.00103 1.92393 R4 2.88847 0.00029 0.00179 -0.00218 -0.00039 2.88808 R5 2.92245 0.00181 0.00181 0.00023 0.00205 2.92450 R6 2.09983 -0.00095 -0.00137 0.00126 -0.00011 2.09972 R7 2.29374 -0.00298 -0.00000 -0.00256 -0.00256 2.29118 R8 2.54730 0.00357 -0.00181 0.01059 0.00878 2.55608 R9 1.84576 0.00005 0.00016 -0.00012 0.00004 1.84579 R10 2.91165 -0.00068 0.00182 -0.00528 -0.00346 2.90820 R11 2.06830 0.00016 -0.00047 0.00168 0.00121 2.06951 R12 2.06960 -0.00122 -0.00053 -0.00061 -0.00114 2.06845 R13 2.87758 0.00057 0.00033 0.00015 0.00048 2.87806 R14 2.07104 0.00011 0.00020 -0.00039 -0.00019 2.07086 R15 2.07116 0.00074 -0.00060 0.00136 0.00076 2.07192 R16 2.32099 -0.00051 -0.00087 0.00194 0.00107 2.32206 R17 2.58321 -0.00199 0.00004 -0.00113 -0.00108 2.58213 R18 2.73673 -0.00063 -0.00167 0.00425 0.00258 2.73932 R19 1.91747 -0.00026 0.00110 -0.00306 -0.00196 1.91550 R20 2.93108 -0.00133 0.00013 -0.00345 -0.00332 2.92776 R21 2.93856 -0.00126 -0.00104 0.00057 -0.00047 2.93809 R22 2.07484 0.00056 -0.00037 0.00231 0.00194 2.07679 R23 2.32292 -0.00314 -0.00057 -0.00121 -0.00178 2.32113 R24 2.57524 -0.00209 -0.00117 0.00175 0.00058 2.57582 R25 3.50447 0.00046 -0.00217 0.00748 0.00531 3.50978 R26 2.05973 0.00016 0.00041 -0.00093 -0.00051 2.05922 R27 2.06705 -0.00054 0.00076 -0.00226 -0.00150 2.06555 R28 3.94580 -0.00260 0.00004 -0.00779 -0.00775 3.93805 R29 2.74902 -0.00205 -0.00089 -0.00054 -0.00142 2.74759 R30 1.91866 0.00001 -0.00089 0.00265 0.00175 1.92042 R31 2.88847 0.00290 0.00099 -0.00148 -0.00050 2.88797 R32 2.06844 -0.00019 -0.00019 0.00013 -0.00006 2.06838 R33 2.06521 0.00062 0.00016 0.00086 0.00102 2.06623 R34 2.28606 0.00014 -0.00001 0.00023 0.00022 2.28629 R35 2.53535 0.00140 0.00019 0.00352 0.00370 2.53906 R36 1.87444 -0.00188 -0.00144 0.00084 -0.00059 1.87385 R37 2.73502 -0.00107 0.00032 -0.00252 -0.00220 2.73283 R38 2.54834 0.00231 0.00059 0.00066 0.00125 2.54959 R39 1.93134 -0.00026 -0.00037 0.00168 0.00131 1.93265 R40 2.88496 -0.00035 -0.00003 -0.00123 -0.00127 2.88369 R41 2.07277 -0.00015 0.00014 -0.00037 -0.00023 2.07255 R42 2.06207 -0.00000 -0.00029 0.00066 0.00037 2.06244 R43 2.28240 0.00057 0.00034 -0.00072 -0.00038 2.28203 R44 2.55289 0.00136 -0.00118 0.00792 0.00674 2.55963 R45 1.84581 -0.00043 0.00008 -0.00046 -0.00038 1.84543 R46 2.33472 0.00065 -0.00028 -0.00028 -0.00056 2.33416 R47 2.94480 -0.00342 -0.00170 -0.00152 -0.00322 2.94158 R48 2.76967 -0.00227 -0.00033 -0.00269 -0.00302 2.76665 R49 2.88629 -0.00327 -0.00105 -0.00199 -0.00303 2.88325 R50 2.07324 0.00040 0.00005 0.00012 0.00017 2.07341 R51 2.57838 -0.00231 0.00022 -0.00333 -0.00311 2.57527 R52 1.91134 -0.00029 0.00008 -0.00023 -0.00015 1.91119 R53 3.49818 -0.00192 -0.00073 -0.00251 -0.00323 3.49495 R54 2.05318 0.00219 -0.00055 0.00426 0.00371 2.05689 R55 2.06860 -0.00193 -0.00032 -0.00237 -0.00268 2.06592 R56 2.89481 0.00016 0.00017 0.00053 0.00070 2.89551 R57 2.75389 0.00048 -0.00041 0.00264 0.00223 2.75612 R58 2.91765 0.00037 -0.00038 0.00043 0.00005 2.91771 R59 2.07595 -0.00044 0.00067 -0.00240 -0.00173 2.07422 R60 2.28812 0.00037 0.00043 -0.00079 -0.00036 2.28776 R61 2.55717 0.00129 -0.00133 0.00677 0.00544 2.56260 R62 1.84565 -0.00035 0.00009 -0.00032 -0.00023 1.84542 R63 1.92645 -0.00034 -0.00009 -0.00018 -0.00026 1.92619 R64 1.92977 -0.00042 -0.00015 -0.00021 -0.00037 1.92941 R65 2.89449 0.00041 0.00052 0.00151 0.00204 2.89653 R66 2.06904 -0.00010 -0.00038 0.00085 0.00047 2.06951 R67 2.07175 -0.00014 0.00031 -0.00113 -0.00082 2.07092 R68 2.87199 0.00013 0.00054 -0.00194 -0.00140 2.87059 R69 2.07330 0.00016 0.00019 -0.00009 0.00010 2.07339 R70 2.07417 -0.00005 0.00001 -0.00082 -0.00080 2.07336 R71 2.33357 0.00002 -0.00082 0.00251 0.00168 2.33525 A1 1.90431 -0.00062 -0.00284 0.00471 0.00188 1.90619 A2 1.90668 0.00102 -0.00197 0.00876 0.00680 1.91347 A3 1.88055 -0.00023 -0.00184 0.00289 0.00106 1.88161 A4 1.85722 0.00114 0.00009 0.00414 0.00430 1.86152 A5 1.92552 -0.00001 0.00128 0.00035 0.00167 1.92719 A6 1.97426 -0.00043 -0.00245 0.00261 0.00017 1.97443 A7 2.01518 -0.00040 0.00607 -0.00987 -0.00379 2.01139 A8 1.80592 -0.00104 -0.00483 0.00121 -0.00363 1.80230 A9 1.88526 0.00063 -0.00063 0.00155 0.00088 1.88614 A10 2.15203 0.00156 -0.00413 0.01358 0.00921 2.16124 A11 1.98037 0.00213 0.00748 -0.00882 -0.00158 1.97878 A12 2.14708 -0.00356 -0.00290 -0.00184 -0.00498 2.14210 A13 1.84126 0.00207 0.00184 0.00365 0.00549 1.84675 A14 1.99336 -0.00310 -0.00527 0.00690 0.00166 1.99502 A15 1.86723 0.00130 0.00209 0.00471 0.00677 1.87400 A16 1.92668 0.00142 0.00022 -0.00173 -0.00141 1.92527 A17 1.89104 0.00139 0.00507 -0.00576 -0.00075 1.89029 A18 1.91655 -0.00016 -0.00378 0.00103 -0.00270 1.91385 A19 1.86355 -0.00067 0.00236 -0.00608 -0.00374 1.85982 A20 1.93176 0.00001 0.00304 -0.00714 -0.00409 1.92767 A21 1.90988 0.00015 0.00412 -0.00842 -0.00429 1.90560 A22 1.92921 -0.00004 -0.00574 0.01353 0.00778 1.93698 A23 1.86100 0.00009 -0.00036 0.00242 0.00210 1.86310 A24 1.94318 0.00009 0.00054 -0.00128 -0.00075 1.94242 A25 1.88680 -0.00030 -0.00141 0.00039 -0.00103 1.88577 A26 2.13111 0.00061 0.00125 -0.00062 0.00063 2.13174 A27 2.01745 0.00072 0.00047 -0.00087 -0.00041 2.01705 A28 2.13374 -0.00133 -0.00180 0.00144 -0.00036 2.13337 A29 2.12111 -0.00012 -0.00290 0.00708 0.00415 2.12526 A30 2.13405 -0.00032 0.00258 -0.01257 -0.01000 2.12405 A31 2.00044 0.00034 -0.00071 0.00293 0.00219 2.00263 A32 1.86227 0.00044 -0.00194 -0.00004 -0.00198 1.86029 A33 1.92082 0.00234 0.00165 -0.00248 -0.00079 1.92003 A34 1.88627 -0.00087 0.00227 0.00240 0.00469 1.89096 A35 1.99214 -0.00485 -0.00483 0.01330 0.00847 2.00061 A36 1.91283 0.00171 0.00033 -0.00601 -0.00569 1.90713 A37 1.88708 0.00136 0.00276 -0.00745 -0.00466 1.88241 A38 2.10528 0.00026 -0.00197 0.00272 0.00070 2.10598 A39 2.01393 0.00200 0.00659 -0.00431 0.00224 2.01617 A40 2.16367 -0.00225 -0.00469 0.00122 -0.00352 2.16015 A41 1.94007 0.00096 -0.00447 0.00790 0.00342 1.94349 A42 1.87836 0.00310 0.00497 -0.00677 -0.00180 1.87656 A43 1.93659 -0.00270 -0.00005 0.00151 0.00147 1.93805 A44 1.88072 -0.00093 -0.00135 -0.00048 -0.00185 1.87886 A45 1.91358 -0.00041 0.00304 -0.01105 -0.00800 1.90557 A46 1.91327 0.00009 -0.00217 0.00912 0.00695 1.92022 A47 1.79857 -0.00353 0.00308 -0.00222 0.00087 1.79944 A48 2.13270 -0.00317 -0.00665 0.00871 0.00118 2.13387 A49 2.02637 0.00318 0.00776 0.00425 0.01110 2.03748 A50 2.05153 0.00012 -0.00406 0.01834 0.01337 2.06489 A51 2.00779 0.00481 0.00420 0.01149 0.01569 2.02348 A52 1.93165 -0.00139 -0.00164 -0.00193 -0.00359 1.92806 A53 1.87964 -0.00171 -0.00034 -0.00454 -0.00489 1.87475 A54 1.86470 -0.00146 0.00014 -0.00204 -0.00191 1.86279 A55 1.89645 -0.00103 -0.00275 -0.00205 -0.00479 1.89166 A56 1.87980 0.00060 0.00014 -0.00161 -0.00149 1.87832 A57 2.13850 -0.00173 -0.00105 -0.00057 -0.00153 2.13697 A58 1.96355 0.00296 0.00018 0.00462 0.00488 1.96843 A59 2.18111 -0.00122 0.00069 -0.00412 -0.00334 2.17777 A60 1.95615 -0.00510 -0.00400 -0.01411 -0.01811 1.93805 A61 2.13740 -0.00045 -0.00000 -0.00088 -0.00087 2.13652 A62 2.09058 -0.00020 -0.00055 0.00002 -0.00053 2.09005 A63 2.04559 0.00066 -0.00001 0.00202 0.00202 2.04760 A64 2.01409 0.00031 0.00039 -0.00177 -0.00138 2.01271 A65 1.91967 -0.00026 -0.00200 0.00353 0.00153 1.92120 A66 1.90255 -0.00022 0.00001 -0.00135 -0.00134 1.90121 A67 1.86513 0.00009 0.00002 0.00127 0.00129 1.86642 A68 1.87975 -0.00006 0.00043 -0.00101 -0.00059 1.87916 A69 1.87778 0.00014 0.00127 -0.00066 0.00061 1.87839 A70 2.15091 0.00040 0.00055 0.00219 0.00271 2.15362 A71 1.97420 -0.00039 -0.00074 -0.00155 -0.00233 1.97187 A72 2.15743 -0.00001 0.00013 -0.00009 0.00001 2.15744 A73 1.85039 -0.00000 0.00144 -0.00269 -0.00126 1.84913 A74 2.14202 0.00610 0.00343 0.00741 0.01080 2.15282 A75 1.98662 -0.00002 -0.00172 -0.00169 -0.00345 1.98316 A76 2.15449 -0.00608 -0.00173 -0.00588 -0.00764 2.14684 A77 1.95798 0.00114 -0.00078 -0.00910 -0.00987 1.94811 A78 1.92460 -0.00782 0.00175 -0.01840 -0.01664 1.90796 A79 1.87122 0.00212 -0.00148 0.00539 0.00398 1.87519 A80 1.92774 0.00445 -0.00183 0.01166 0.00966 1.93740 A81 1.85849 -0.00130 0.00210 0.00298 0.00500 1.86349 A82 1.92179 0.00165 0.00028 0.00847 0.00870 1.93049 A83 2.15579 -0.00195 -0.00129 -0.00572 -0.00702 2.14877 A84 2.04794 0.00096 0.00053 0.00317 0.00369 2.05163 A85 2.07398 0.00101 0.00049 0.00386 0.00434 2.07832 A86 1.95068 0.00970 0.00181 0.00392 0.00573 1.95641 A87 1.92028 -0.00537 -0.00299 -0.00250 -0.00555 1.91472 A88 1.92645 -0.00059 0.00218 -0.00463 -0.00245 1.92400 A89 1.88802 -0.00042 -0.00394 0.01903 0.01510 1.90312 A90 1.90729 -0.00516 0.00132 -0.01423 -0.01287 1.89442 A91 1.86890 0.00148 0.00144 -0.00144 0.00001 1.86891 A92 1.77580 -0.01849 -0.00512 0.00223 -0.00289 1.77291 A93 1.96776 0.00010 0.00159 -0.00396 -0.00234 1.96542 A94 1.91314 -0.00013 0.00393 -0.00496 -0.00102 1.91212 A95 1.86942 -0.00010 -0.00448 0.00654 0.00205 1.87146 A96 1.92573 0.00032 0.00026 0.00169 0.00198 1.92772 A97 1.89508 -0.00032 -0.00087 -0.00158 -0.00245 1.89263 A98 1.89029 0.00011 -0.00077 0.00271 0.00192 1.89221 A99 2.18500 -0.00107 -0.00010 -0.00471 -0.00484 2.18016 A100 1.95146 0.00116 -0.00029 0.00484 0.00451 1.95598 A101 2.14671 -0.00009 0.00037 -0.00021 0.00013 2.14684 A102 1.86149 -0.00016 0.00042 -0.00163 -0.00122 1.86027 A103 1.91477 -0.00060 -0.00124 -0.00018 -0.00141 1.91336 A104 1.89133 -0.00023 -0.00009 0.00020 0.00010 1.89144 A105 1.82861 0.00032 -0.00151 0.00563 0.00413 1.83275 A106 1.95053 0.00020 0.00016 0.00088 0.00103 1.95156 A107 1.90896 -0.00014 -0.00023 -0.00052 -0.00075 1.90822 A108 1.91181 -0.00014 -0.00089 0.00192 0.00103 1.91284 A109 1.92761 -0.00001 0.00116 -0.00313 -0.00197 1.92564 A110 1.89524 0.00005 -0.00053 0.00181 0.00128 1.89651 A111 1.86777 0.00004 0.00032 -0.00098 -0.00066 1.86711 A112 1.95624 0.00034 0.00072 -0.00334 -0.00263 1.95361 A113 1.93416 -0.00010 0.00004 -0.00125 -0.00121 1.93295 A114 1.89321 -0.00037 -0.00044 0.00071 0.00027 1.89348 A115 1.93393 -0.00018 0.00036 -0.00019 0.00016 1.93409 A116 1.87422 0.00030 -0.00052 0.00421 0.00368 1.87790 A117 1.86845 0.00000 -0.00025 0.00026 0.00001 1.86846 A118 2.02330 0.00042 0.00019 0.00244 0.00262 2.02591 A119 2.12297 -0.00174 -0.00167 -0.00228 -0.00396 2.11901 A120 2.13643 0.00130 0.00149 -0.00042 0.00105 2.13748 D1 -0.81974 0.00040 -0.00843 0.03056 0.02214 -0.79760 D2 -3.01788 0.00012 -0.01690 0.03980 0.02288 -2.99500 D3 1.15146 -0.00039 -0.01533 0.03575 0.02041 1.17187 D4 -2.87152 0.00044 -0.00353 0.01935 0.01584 -2.85568 D5 1.21353 0.00017 -0.01200 0.02859 0.01658 1.23011 D6 -0.90032 -0.00035 -0.01043 0.02454 0.01411 -0.88621 D7 0.64729 -0.00173 0.00393 -0.05895 -0.05507 0.59222 D8 -2.58433 -0.00042 0.01018 -0.02374 -0.01350 -2.59783 D9 2.79002 -0.00113 0.00977 -0.06185 -0.05216 2.73786 D10 -0.44160 0.00018 0.01602 -0.02664 -0.01059 -0.45219 D11 -1.43722 -0.00126 0.00889 -0.06430 -0.05543 -1.49266 D12 1.61434 0.00005 0.01514 -0.02908 -0.01387 1.60047 D13 -2.17834 -0.00084 0.00605 -0.03151 -0.02549 -2.20383 D14 -0.08599 -0.00009 0.01061 -0.03126 -0.02066 -0.10665 D15 1.93535 0.00059 0.01472 -0.03673 -0.02203 1.91332 D16 1.99881 -0.00206 0.00045 -0.03020 -0.02974 1.96907 D17 -2.19202 -0.00131 0.00501 -0.02994 -0.02491 -2.21693 D18 -0.17068 -0.00063 0.00912 -0.03541 -0.02628 -0.19696 D19 -0.01227 -0.00095 0.00341 -0.02701 -0.02360 -0.03588 D20 2.08008 -0.00020 0.00796 -0.02676 -0.01878 2.06130 D21 -2.18176 0.00047 0.01208 -0.03223 -0.02015 -2.20191 D22 -3.06154 -0.00083 -0.00422 -0.01693 -0.02100 -3.08254 D23 -0.00968 0.00077 0.00195 0.01908 0.02088 0.01120 D24 3.00812 0.00044 0.00031 0.00692 0.00725 3.01537 D25 0.96217 0.00022 -0.00366 0.01328 0.00966 0.97183 D26 -1.11387 0.00052 -0.00094 0.00979 0.00888 -1.10499 D27 0.92917 -0.00023 -0.00250 0.00065 -0.00186 0.92731 D28 -1.11678 -0.00044 -0.00647 0.00701 0.00055 -1.11623 D29 3.09037 -0.00014 -0.00375 0.00352 -0.00023 3.09014 D30 -1.10017 -0.00013 -0.00608 0.01061 0.00448 -1.09569 D31 3.13706 -0.00034 -0.01005 0.01697 0.00690 -3.13922 D32 1.06102 -0.00004 -0.00733 0.01348 0.00612 1.06714 D33 -1.28661 0.00020 -0.01287 0.02545 0.01259 -1.27402 D34 1.81062 0.00008 -0.01478 0.02400 0.00922 1.81984 D35 0.78917 0.00044 -0.00640 0.01285 0.00645 0.79561 D36 -2.39679 0.00032 -0.00832 0.01140 0.00308 -2.39371 D37 2.84343 0.00019 -0.00803 0.01408 0.00605 2.84948 D38 -0.34252 0.00007 -0.00995 0.01262 0.00268 -0.33984 D39 3.07663 -0.00027 0.00047 -0.00511 -0.00459 3.07204 D40 0.19879 0.00013 0.00527 0.00644 0.01167 0.21046 D41 -0.10940 -0.00033 -0.00135 -0.00662 -0.00793 -0.11733 D42 -2.98724 0.00007 0.00344 0.00493 0.00833 -2.97891 D43 -2.71493 -0.00231 -0.00341 -0.01610 -0.01947 -2.73440 D44 1.39813 0.00193 0.00275 -0.03088 -0.02811 1.37002 D45 -0.65906 -0.00051 -0.00290 -0.02192 -0.02479 -0.68385 D46 0.18176 -0.00277 -0.00732 -0.02911 -0.03646 0.14530 D47 -1.98836 0.00147 -0.00116 -0.04390 -0.04509 -2.03346 D48 2.23763 -0.00097 -0.00681 -0.03494 -0.04177 2.19585 D49 -0.01818 -0.00069 -0.00017 -0.01861 -0.01875 -0.03692 D50 3.09808 -0.00024 -0.00273 -0.03418 -0.03690 3.06118 D51 2.10745 -0.00047 -0.00242 -0.01338 -0.01581 2.09164 D52 -1.05948 -0.00003 -0.00499 -0.02896 -0.03396 -1.09344 D53 -2.05649 -0.00079 -0.00194 -0.01831 -0.02026 -2.07674 D54 1.05977 -0.00034 -0.00451 -0.03389 -0.03841 1.02136 D55 -2.68287 -0.00158 -0.00032 -0.00511 -0.00543 -2.68830 D56 -0.62724 -0.00029 -0.00152 -0.00534 -0.00684 -0.63408 D57 1.46598 0.00017 -0.00107 0.00246 0.00140 1.46738 D58 1.50725 -0.00055 0.00423 -0.01228 -0.00807 1.49918 D59 -2.72030 0.00073 0.00303 -0.01252 -0.00948 -2.72978 D60 -0.62708 0.00119 0.00348 -0.00472 -0.00124 -0.62832 D61 -0.62618 -0.00051 0.00504 -0.00798 -0.00296 -0.62914 D62 1.42946 0.00078 0.00384 -0.00821 -0.00437 1.42509 D63 -2.76051 0.00124 0.00429 -0.00041 0.00387 -2.75664 D64 3.01268 -0.00168 -0.00941 0.07743 0.06810 3.08078 D65 0.28142 -0.00216 -0.00094 -0.01102 -0.01206 0.26935 D66 -0.15520 -0.00117 -0.01200 0.06128 0.04939 -0.10582 D67 -2.88647 -0.00165 -0.00353 -0.02716 -0.03078 -2.91724 D68 -2.83638 0.00628 -0.01082 0.04650 0.03567 -2.80071 D69 1.39260 0.00254 -0.01351 0.05053 0.03704 1.42964 D70 -0.68877 0.00322 -0.01182 0.04610 0.03428 -0.65449 D71 1.31995 0.00167 0.02849 -0.03324 -0.00475 1.31520 D72 -1.81444 -0.00108 0.00387 -0.03648 -0.03263 -1.84707 D73 2.35341 -0.00156 0.00192 -0.04062 -0.03873 2.31468 D74 0.30283 -0.00050 0.00285 -0.03492 -0.03211 0.27072 D75 0.91125 0.00007 -0.00187 0.05001 0.04817 0.95942 D76 -1.20409 -0.00042 -0.00383 0.04587 0.04208 -1.16201 D77 3.02852 0.00065 -0.00289 0.05157 0.04870 3.07721 D78 -2.81760 0.00023 0.00121 -0.00027 0.00094 -2.81666 D79 0.33060 -0.00027 -0.01075 0.01006 -0.00070 0.32990 D80 -0.66620 0.00056 0.00203 0.00338 0.00541 -0.66078 D81 2.48200 0.00005 -0.00994 0.01371 0.00377 2.48577 D82 1.35749 -0.00002 0.00090 -0.00059 0.00031 1.35780 D83 -1.77750 -0.00052 -0.01106 0.00974 -0.00133 -1.77883 D84 -3.00429 -0.00062 0.01061 -0.03792 -0.02733 -3.03162 D85 0.14409 -0.00113 -0.00174 -0.02731 -0.02903 0.11507 D86 1.79984 -0.00013 0.00293 -0.00544 -0.00250 1.79734 D87 -2.37219 0.00000 0.00170 -0.00230 -0.00061 -2.37280 D88 -0.31730 -0.00010 0.00209 -0.00186 0.00023 -0.31707 D89 -1.18895 -0.00026 0.00719 -0.01481 -0.00761 -1.19656 D90 0.92220 -0.00013 0.00596 -0.01168 -0.00571 0.91649 D91 2.97709 -0.00024 0.00635 -0.01123 -0.00487 2.97222 D92 0.11153 0.00028 0.00198 0.00452 0.00655 0.11808 D93 -3.04156 -0.00005 0.00044 -0.01012 -0.00974 -3.05130 D94 3.10403 0.00034 -0.00223 0.01351 0.01133 3.11537 D95 -0.04905 0.00001 -0.00377 -0.00114 -0.00496 -0.05401 D96 -2.94970 -0.00023 0.01202 -0.01821 -0.00619 -2.95589 D97 0.22923 -0.00048 0.01370 -0.03377 -0.02008 0.20915 D98 1.19302 -0.00016 0.01432 -0.02255 -0.00822 1.18480 D99 -1.91124 -0.00041 0.01600 -0.03811 -0.02212 -1.93335 D100 -0.82029 -0.00034 0.01263 -0.02192 -0.00929 -0.82957 D101 2.35864 -0.00059 0.01431 -0.03748 -0.02318 2.33546 D102 3.10274 0.00038 -0.00301 0.01898 0.01596 3.11870 D103 -0.00136 0.00012 -0.00134 0.00330 0.00197 0.00061 D104 1.04333 0.00085 -0.00211 0.06526 0.06305 1.10638 D105 -3.08325 0.00168 -0.00376 0.06035 0.05662 -3.02663 D106 -0.99100 0.00051 -0.00332 0.06336 0.06002 -0.93098 D107 -2.10985 0.00061 -0.00360 0.05060 0.04696 -2.06289 D108 0.04675 0.00144 -0.00525 0.04568 0.04053 0.08729 D109 2.13900 0.00026 -0.00481 0.04870 0.04393 2.18294 D110 -1.45589 -0.00220 0.00245 0.01030 0.01274 -1.44316 D111 1.79949 -0.00242 0.00511 -0.00360 0.00150 1.80099 D112 2.67245 0.00385 0.00209 0.03210 0.03423 2.70668 D113 -0.35535 0.00363 0.00475 0.01820 0.02299 -0.33235 D114 0.58608 0.00018 0.00152 0.01371 0.01522 0.60129 D115 -2.44172 -0.00004 0.00418 -0.00019 0.00398 -2.43774 D116 3.02047 0.00117 -0.03440 0.17085 0.13645 -3.12626 D117 0.92261 -0.00103 -0.02863 0.14600 0.11738 1.03999 D118 -1.13618 0.00082 -0.02988 0.15213 0.12224 -1.01394 D119 -1.08866 0.00023 -0.03547 0.15442 0.11891 -0.96975 D120 3.09666 -0.00196 -0.02970 0.12957 0.09984 -3.08668 D121 1.03788 -0.00012 -0.03094 0.13569 0.10470 1.14257 D122 0.95904 0.00234 -0.03383 0.17029 0.13650 1.09554 D123 -1.13882 0.00014 -0.02806 0.14544 0.11743 -1.02139 D124 3.08558 0.00199 -0.02931 0.15157 0.12228 -3.07532 D125 -3.05721 -0.00014 0.00067 -0.00680 -0.00612 -3.06333 D126 0.11720 0.00021 0.00051 0.00214 0.00264 0.11985 D127 -0.03101 0.00008 -0.00203 0.00725 0.00523 -0.02578 D128 -3.13978 0.00042 -0.00219 0.01619 0.01399 -3.12579 D129 2.83212 0.00264 0.13552 -0.04137 0.09411 2.92623 D130 -1.33442 0.00175 0.13033 -0.02935 0.10105 -1.23336 D131 0.69460 0.00049 0.13057 -0.02821 0.10233 0.79693 D132 -0.20018 -0.00038 0.00538 0.00380 0.00919 -0.19099 D133 2.94548 -0.00024 0.00131 0.02523 0.02654 2.97202 D134 1.95232 0.00001 0.00983 -0.00045 0.00936 1.96169 D135 -1.18520 0.00015 0.00576 0.02098 0.02671 -1.15849 D136 -2.28368 0.00002 0.00844 0.00380 0.01226 -2.27142 D137 0.86198 0.00016 0.00437 0.02523 0.02960 0.89159 D138 -1.06348 -0.00006 0.02282 -0.05876 -0.03594 -1.09942 D139 0.92353 -0.00012 0.02036 -0.05209 -0.03173 0.89180 D140 3.07423 -0.00020 0.01634 -0.05075 -0.03442 3.03981 D141 -1.22195 -0.00026 0.01387 -0.04407 -0.03021 -1.25216 D142 1.00509 -0.00033 0.01765 -0.05409 -0.03643 0.96866 D143 2.99209 -0.00039 0.01518 -0.04741 -0.03222 2.95987 D144 3.06084 -0.00020 -0.00684 0.01262 0.00579 3.06663 D145 0.92079 -0.00022 -0.00826 0.01637 0.00811 0.92890 D146 -1.12120 -0.00010 -0.00800 0.01675 0.00875 -1.11245 D147 -1.04528 0.00006 -0.00182 0.00529 0.00347 -1.04181 D148 3.09785 0.00005 -0.00324 0.00904 0.00580 3.10365 D149 1.05587 0.00017 -0.00298 0.00942 0.00643 1.06230 D150 1.02679 -0.00007 -0.00319 0.00600 0.00281 1.02960 D151 -1.11327 -0.00009 -0.00461 0.00975 0.00514 -1.10813 D152 3.12793 0.00003 -0.00435 0.01012 0.00578 3.13371 D153 3.13327 -0.00033 0.00807 -0.02725 -0.01920 3.11407 D154 -0.00435 -0.00019 0.00410 -0.00635 -0.00222 -0.00658 D155 2.91390 0.00019 -0.00229 0.01705 0.01476 2.92866 D156 -1.19880 0.00013 -0.00126 0.01339 0.01214 -1.18666 D157 0.84756 -0.00015 -0.00179 0.01341 0.01162 0.85918 D158 -1.23990 0.00013 -0.00165 0.01479 0.01313 -1.22677 D159 0.93058 0.00007 -0.00062 0.01112 0.01051 0.94109 D160 2.97694 -0.00020 -0.00116 0.01115 0.00999 2.98693 D161 0.80310 0.00020 -0.00093 0.01289 0.01196 0.81507 D162 2.97359 0.00014 0.00011 0.00923 0.00934 2.98293 D163 -1.26324 -0.00013 -0.00043 0.00925 0.00882 -1.25442 D164 2.56517 0.00022 -0.00331 0.00407 0.00076 2.56594 D165 -0.60952 -0.00019 -0.00322 -0.00498 -0.00820 -0.61772 D166 0.39456 0.00023 -0.00417 0.00832 0.00415 0.39871 D167 -2.78013 -0.00017 -0.00408 -0.00073 -0.00481 -2.78495 D168 -1.64045 0.00016 -0.00377 0.00567 0.00191 -1.63855 D169 1.46804 -0.00025 -0.00367 -0.00338 -0.00706 1.46098 Item Value Threshold Converged? Maximum Force 0.018493 0.002500 NO RMS Force 0.001843 0.001667 NO Maximum Displacement 0.877611 0.010000 NO RMS Displacement 0.230444 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.750294 -3.633008 1.140735 2 6 0 8.484988 -2.192582 1.095418 3 6 0 8.698001 -1.663087 2.513154 4 8 0 9.526251 -2.103988 3.281020 5 8 0 7.909117 -0.606820 2.815713 6 6 0 7.086102 -1.919921 0.492283 7 6 0 7.088109 -0.941029 -0.695209 8 6 0 5.705901 -0.873210 -1.331163 9 8 0 5.254818 -1.789825 -2.013989 10 7 0 4.979110 0.247737 -1.044267 11 6 0 3.682545 0.491150 -1.645070 12 6 0 3.448706 2.021623 -1.587461 13 8 0 4.275150 2.762212 -1.060946 14 6 0 2.595706 -0.357781 -0.927149 15 16 0 1.158453 -0.706465 -2.050655 16 7 0 2.313748 2.465622 -2.197940 17 6 0 1.912426 3.862793 -2.168561 18 6 0 0.740889 4.202520 -1.247892 19 8 0 0.098953 5.221487 -1.363486 20 8 0 0.521116 3.259844 -0.316037 21 7 0 -3.546131 1.869544 2.079419 22 6 0 -4.093684 3.109229 2.584115 23 6 0 -5.375182 3.581611 1.903495 24 8 0 -5.853699 4.677072 2.074602 25 8 0 -5.933441 2.634841 1.111893 26 6 0 -2.478363 1.832939 1.255503 27 8 0 -1.811638 2.830835 0.963331 28 6 0 -2.139643 0.405084 0.736321 29 7 0 -3.222859 -0.142157 -0.082585 30 6 0 -0.831047 0.450051 -0.046925 31 16 0 -0.367875 -1.207777 -0.723342 32 6 0 -7.174028 -3.044726 -0.870518 33 6 0 -7.747984 -4.359988 -0.333476 34 8 0 -8.837863 -4.482254 0.179198 35 8 0 -6.877186 -5.390220 -0.472261 36 7 0 -8.171903 -1.983126 -0.936831 37 6 0 -5.978534 -2.607539 0.003293 38 6 0 -5.297526 -1.351015 -0.550581 39 6 0 -4.323326 -0.747354 0.446438 40 8 0 -4.529198 -0.758139 1.664883 41 1 0 9.607701 -3.799558 1.664080 42 1 0 8.888990 -3.985209 0.195621 43 1 0 9.233627 -1.629531 0.497831 44 1 0 8.171946 -0.326991 3.713855 45 1 0 6.686412 -2.879150 0.146657 46 1 0 6.402465 -1.557921 1.266686 47 1 0 7.772684 -1.311866 -1.466391 48 1 0 7.432583 0.052402 -0.384476 49 1 0 5.399983 1.056497 -0.601276 50 1 0 3.722088 0.169555 -2.695207 51 1 0 3.047660 -1.313367 -0.662531 52 1 0 2.234145 0.147043 -0.027612 53 1 0 1.609975 1.766585 -2.418841 54 1 0 1.633937 4.202211 -3.171183 55 1 0 2.780979 4.446153 -1.851016 56 1 0 -0.302321 3.455200 0.200739 57 1 0 -4.045723 0.991648 2.239574 58 1 0 -4.316244 3.014604 3.653864 59 1 0 -3.348017 3.898002 2.470241 60 1 0 -6.747744 3.034020 0.749628 61 1 0 -2.043335 -0.248976 1.611984 62 1 0 -3.096324 -0.142524 -1.085999 63 1 0 -0.029755 0.807173 0.597384 64 1 0 -0.912297 1.154636 -0.878866 65 1 0 -6.807614 -3.240747 -1.886444 66 1 0 -7.310073 -6.175220 -0.084905 67 1 0 -8.907527 -2.245127 -1.591943 68 1 0 -8.635876 -1.920481 -0.029503 69 1 0 -5.259693 -3.430843 0.072347 70 1 0 -6.324696 -2.398702 1.021882 71 1 0 -4.796906 -1.567774 -1.502541 72 1 0 -6.069485 -0.599136 -0.756866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0891118 0.0268706 0.0233397 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4969.7390891810 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08082461 A.U. after 13 cycles Convg = 0.6941D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.022307021 RMS 0.002071203 Step number 24 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.37D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.90662 0.00173 0.00228 0.00231 0.00235 Eigenvalues --- 0.00273 0.00442 0.00558 0.00716 0.00727 Eigenvalues --- 0.00777 0.01021 0.01217 0.01385 0.01429 Eigenvalues --- 0.01433 0.01440 0.01489 0.01529 0.01741 Eigenvalues --- 0.01773 0.01877 0.01962 0.02033 0.02065 Eigenvalues --- 0.02087 0.02140 0.02167 0.02218 0.02270 Eigenvalues --- 0.02336 0.02484 0.02711 0.02856 0.02893 Eigenvalues --- 0.03069 0.03251 0.03509 0.03526 0.03882 Eigenvalues --- 0.03946 0.03974 0.03979 0.04288 0.04331 Eigenvalues --- 0.04353 0.04399 0.04489 0.04595 0.04608 Eigenvalues --- 0.04627 0.04739 0.04767 0.04927 0.05027 Eigenvalues --- 0.05181 0.05257 0.05293 0.05347 0.05379 Eigenvalues --- 0.05473 0.05532 0.05535 0.05664 0.05785 Eigenvalues --- 0.06522 0.06561 0.07009 0.07069 0.07217 Eigenvalues --- 0.07524 0.07815 0.08121 0.08403 0.08862 Eigenvalues --- 0.09399 0.09558 0.10717 0.10808 0.11189 Eigenvalues --- 0.11345 0.11959 0.12070 0.12674 0.12867 Eigenvalues --- 0.12922 0.13675 0.13972 0.14258 0.15195 Eigenvalues --- 0.15406 0.15599 0.15862 0.15966 0.15989 Eigenvalues --- 0.15997 0.16002 0.16003 0.16016 0.16032 Eigenvalues --- 0.16672 0.17181 0.17493 0.18446 0.18722 Eigenvalues --- 0.18760 0.19331 0.19622 0.20028 0.20555 Eigenvalues --- 0.21711 0.21884 0.21932 0.22039 0.22064 Eigenvalues --- 0.22295 0.22672 0.22926 0.23391 0.23690 Eigenvalues --- 0.24261 0.24499 0.24727 0.24866 0.24925 Eigenvalues --- 0.24975 0.24987 0.24995 0.25022 0.25046 Eigenvalues --- 0.25099 0.25141 0.25192 0.25220 0.25736 Eigenvalues --- 0.26485 0.26681 0.26898 0.27123 0.27167 Eigenvalues --- 0.27591 0.27781 0.27896 0.30902 0.34045 Eigenvalues --- 0.34131 0.34166 0.34209 0.34223 0.34257 Eigenvalues --- 0.34295 0.34300 0.34302 0.34321 0.34339 Eigenvalues --- 0.34357 0.34380 0.34390 0.34453 0.34464 Eigenvalues --- 0.34475 0.34524 0.34642 0.34681 0.35229 Eigenvalues --- 0.35421 0.35794 0.36709 0.37377 0.37632 Eigenvalues --- 0.38196 0.38281 0.38433 0.38678 0.39619 Eigenvalues --- 0.43416 0.43927 0.43935 0.43994 0.44003 Eigenvalues --- 0.45278 0.46466 0.47063 0.60266 0.60855 Eigenvalues --- 0.61184 0.62360 0.63497 0.65405 0.66112 Eigenvalues --- 0.66853 0.68588 0.71126 0.76653 0.76912 Eigenvalues --- 0.77646 0.80496 0.91231 0.92059 0.92279 Eigenvalues --- 0.92450 0.93362 0.93560 0.94124 0.94167 Eigenvalues --- 0.94227 0.94848 1.00696 1.06679 5.05588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.906617 Eigenvector: 1 R1 0.00551 R2 0.00007 R3 0.00634 R4 0.08154 R5 0.05696 R6 -0.01106 R7 -0.02303 R8 0.05943 R9 -0.00290 R10 0.07663 R11 0.00977 R12 0.03207 R13 -0.01334 R14 0.00896 R15 -0.11019 R16 0.00143 R17 -0.00867 R18 -0.02645 R19 -0.01720 R20 0.00656 R21 -0.05433 R22 -0.00316 R23 -0.02190 R24 0.03236 R25 -0.01929 R26 0.00334 R27 0.02212 R28 -0.11586 R29 -0.02768 R30 0.01427 R31 0.00307 R32 -0.00630 R33 0.00550 R34 0.01012 R35 0.04706 R36 -0.00872 R37 -0.02684 R38 -0.01675 R39 0.03484 R40 -0.02338 R41 -0.00242 R42 0.00676 R43 -0.00529 R44 0.05430 R45 -0.01080 R46 -0.00784 R47 -0.03145 R48 0.01478 R49 -0.08008 R50 -0.00415 R51 -0.04796 R52 -0.00452 R53 -0.02045 R54 -0.01464 R55 0.00467 R56 -0.00691 R57 0.00725 R58 -0.00252 R59 -0.01339 R60 -0.00926 R61 0.04126 R62 -0.01083 R63 0.00112 R64 -0.00172 R65 0.03082 R66 0.00212 R67 -0.00238 R68 -0.03607 R69 -0.00006 R70 -0.01007 R71 0.03855 A1 -0.00931 A2 0.01730 A3 -0.00824 A4 -0.15902 A5 -0.07432 A6 0.03564 A7 0.29101 A8 0.00754 A9 -0.08604 A10 -0.08677 A11 0.20031 A12 -0.10577 A13 -0.00156 A14 0.31584 A15 -0.08125 A16 -0.14652 A17 -0.18893 A18 0.02909 A19 0.05162 A20 -0.06458 A21 0.01082 A22 0.05026 A23 -0.00078 A24 0.00898 A25 -0.00527 A26 0.05822 A27 -0.03120 A28 -0.02683 A29 -0.01606 A30 -0.04204 A31 0.05990 A32 0.01444 A33 0.01469 A34 0.01058 A35 0.01178 A36 0.00342 A37 -0.05348 A38 -0.01138 A39 0.07550 A40 -0.06198 A41 -0.19737 A42 0.06403 A43 0.01391 A44 -0.00204 A45 0.12067 A46 -0.00072 A47 0.00777 A48 -0.06487 A49 0.09344 A50 -0.03804 A51 0.05610 A52 -0.03546 A53 0.00200 A54 0.02258 A55 -0.05804 A56 0.00957 A57 0.02067 A58 -0.00817 A59 -0.01255 A60 0.03979 A61 -0.01299 A62 -0.00352 A63 0.01858 A64 0.01963 A65 -0.01470 A66 0.00444 A67 -0.00419 A68 -0.01336 A69 0.00769 A70 0.01611 A71 -0.01197 A72 -0.00326 A73 -0.00882 A74 0.04214 A75 -0.04836 A76 0.00533 A77 -0.01873 A78 0.02711 A79 -0.03125 A80 -0.02339 A81 0.02974 A82 0.01630 A83 -0.01905 A84 0.01463 A85 0.00526 A86 0.01315 A87 -0.00664 A88 -0.00204 A89 0.00110 A90 -0.01948 A91 0.01394 A92 -0.07625 A93 0.00591 A94 0.00818 A95 -0.01334 A96 -0.00601 A97 0.00066 A98 0.00432 A99 -0.02142 A100 -0.00180 A101 0.02193 A102 -0.00667 A103 -0.00326 A104 0.00922 A105 0.00235 A106 0.01389 A107 -0.00497 A108 -0.00458 A109 -0.00324 A110 -0.00534 A111 0.00378 A112 -0.02205 A113 0.00965 A114 0.01227 A115 0.00468 A116 -0.00435 A117 0.00061 A118 0.02640 A119 -0.04083 A120 0.01350 D1 0.08137 D2 -0.12554 D3 0.01465 D4 0.08674 D5 -0.12017 D6 0.02001 D7 -0.03928 D8 0.13531 D9 -0.06258 D10 0.11200 D11 -0.01331 D12 0.16127 D13 0.18411 D14 0.08557 D15 0.02427 D16 0.24258 D17 0.14403 D18 0.08274 D19 0.12264 D20 0.02409 D21 -0.03720 D22 -0.09327 D23 0.07960 D24 -0.04065 D25 -0.00860 D26 -0.03960 D27 -0.00518 D28 0.02686 D29 -0.00414 D30 0.02293 D31 0.05498 D32 0.02397 D33 0.01759 D34 0.02102 D35 -0.00516 D36 -0.00172 D37 -0.00708 D38 -0.00364 D39 0.02048 D40 0.00333 D41 0.02648 D42 0.00932 D43 0.01136 D44 -0.02157 D45 0.02838 D46 0.01300 D47 -0.01994 D48 0.03002 D49 0.05448 D50 0.10565 D51 0.09114 D52 0.14232 D53 0.03244 D54 0.08362 D55 0.06685 D56 -0.00762 D57 0.04014 D58 0.02916 D59 -0.04531 D60 0.00245 D61 0.05656 D62 -0.01791 D63 0.02985 D64 0.00523 D65 0.04301 D66 0.05975 D67 0.09753 D68 0.01785 D69 0.05270 D70 -0.01299 D71 0.00192 D72 0.08387 D73 0.04080 D74 0.04745 D75 0.06901 D76 0.02594 D77 0.03259 D78 0.00682 D79 0.01907 D80 0.01652 D81 0.02877 D82 0.01061 D83 0.02286 D84 -0.04927 D85 -0.03680 D86 0.00847 D87 0.00558 D88 0.00901 D89 -0.00991 D90 -0.01280 D91 -0.00937 D92 0.04102 D93 0.00582 D94 0.05729 D95 0.02208 D96 0.00975 D97 -0.03085 D98 0.01883 D99 -0.02177 D100 0.01854 D101 -0.02206 D102 0.02302 D103 -0.01798 D104 0.04573 D105 0.02234 D106 0.03892 D107 0.01134 D108 -0.01205 D109 0.00453 D110 0.06173 D111 0.05169 D112 0.05669 D113 0.04665 D114 0.03178 D115 0.02174 D116 0.01955 D117 0.01400 D118 0.00220 D119 -0.00118 D120 -0.00673 D121 -0.01852 D122 0.03143 D123 0.02588 D124 0.01408 D125 0.01498 D126 0.03933 D127 0.02566 D128 0.05001 D129 -0.02479 D130 -0.02379 D131 -0.01734 D132 -0.03737 D133 0.02877 D134 -0.03500 D135 0.03115 D136 -0.03298 D137 0.03316 D138 0.00424 D139 0.01028 D140 -0.00615 D141 -0.00011 D142 -0.00830 D143 -0.00225 D144 -0.00273 D145 -0.00446 D146 -0.00352 D147 0.00635 D148 0.00462 D149 0.00556 D150 0.00627 D151 0.00453 D152 0.00548 D153 -0.03245 D154 0.03284 D155 -0.00271 D156 -0.00556 D157 0.00803 D158 -0.00181 D159 -0.00466 D160 0.00893 D161 -0.00222 D162 -0.00508 D163 0.00851 D164 0.02160 D165 -0.00445 D166 0.02169 D167 -0.00436 D168 0.02095 D169 -0.00510 Cosine: 0.679 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.72396 0.27604 Cosine: 0.979 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 13 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.23616977 RMS(Int)= 0.00647030 Iteration 2 RMS(Cart)= 0.05839855 RMS(Int)= 0.00021323 Iteration 3 RMS(Cart)= 0.00103738 RMS(Int)= 0.00001751 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001751 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76912 -0.00071 -0.00003 0.00079 0.00077 2.76989 R2 1.92416 0.00012 0.00008 0.00008 0.00016 1.92432 R3 1.92393 -0.00023 0.00015 -0.00069 -0.00053 1.92339 R4 2.88808 -0.00019 0.00006 -0.00070 -0.00064 2.88744 R5 2.92450 0.00096 -0.00030 0.00493 0.00463 2.92913 R6 2.09972 -0.00066 0.00002 -0.00167 -0.00165 2.09807 R7 2.29118 -0.00158 0.00038 -0.00198 -0.00161 2.28957 R8 2.55608 0.00035 -0.00129 0.00378 0.00249 2.55857 R9 1.84579 -0.00034 -0.00001 -0.00025 -0.00026 1.84553 R10 2.90820 0.00026 0.00051 -0.00078 -0.00027 2.90793 R11 2.06951 -0.00034 -0.00018 0.00003 -0.00015 2.06936 R12 2.06845 -0.00068 0.00017 -0.00210 -0.00193 2.06653 R13 2.87806 0.00057 -0.00007 0.00111 0.00104 2.87909 R14 2.07086 0.00027 0.00003 0.00029 0.00032 2.07117 R15 2.07192 0.00038 -0.00011 0.00124 0.00113 2.07305 R16 2.32206 -0.00094 -0.00016 0.00003 -0.00013 2.32194 R17 2.58213 -0.00152 0.00016 -0.00155 -0.00139 2.58074 R18 2.73932 -0.00144 -0.00038 -0.00050 -0.00088 2.73843 R19 1.91550 0.00082 0.00029 0.00086 0.00115 1.91666 R20 2.92776 -0.00315 0.00049 -0.00385 -0.00336 2.92440 R21 2.93809 0.00167 0.00007 -0.00114 -0.00107 2.93702 R22 2.07679 0.00006 -0.00029 0.00173 0.00144 2.07823 R23 2.32113 -0.00105 0.00026 -0.00101 -0.00075 2.32039 R24 2.57582 -0.00536 -0.00009 -0.00441 -0.00449 2.57133 R25 3.50978 0.00044 -0.00078 0.00236 0.00158 3.51136 R26 2.05922 0.00010 0.00008 -0.00039 -0.00032 2.05890 R27 2.06555 -0.00028 0.00022 -0.00097 -0.00075 2.06481 R28 3.93805 0.00325 0.00114 -0.00633 -0.00519 3.93286 R29 2.74759 -0.00498 0.00021 -0.00576 -0.00555 2.74204 R30 1.92042 -0.00114 -0.00026 -0.00047 -0.00073 1.91969 R31 2.88797 -0.00328 0.00007 0.00088 0.00095 2.88892 R32 2.06838 -0.00002 0.00001 -0.00013 -0.00012 2.06826 R33 2.06623 0.00031 -0.00015 0.00121 0.00105 2.06729 R34 2.28629 0.00086 -0.00003 0.00007 0.00004 2.28633 R35 2.53906 -0.00355 -0.00055 0.00110 0.00055 2.53961 R36 1.87385 -0.00448 0.00009 -0.00304 -0.00295 1.87090 R37 2.73283 -0.00014 0.00032 -0.00133 -0.00100 2.73182 R38 2.54959 0.00051 -0.00018 0.00159 0.00140 2.55100 R39 1.93265 -0.00041 -0.00019 0.00039 0.00020 1.93285 R40 2.88369 0.00025 0.00019 -0.00078 -0.00060 2.88310 R41 2.07255 -0.00010 0.00003 -0.00005 -0.00002 2.07253 R42 2.06244 0.00007 -0.00005 0.00016 0.00011 2.06255 R43 2.28203 0.00041 0.00006 0.00023 0.00029 2.28232 R44 2.55963 -0.00126 -0.00099 0.00267 0.00168 2.56130 R45 1.84543 -0.00028 0.00006 -0.00044 -0.00038 1.84505 R46 2.33416 -0.00350 0.00008 -0.00103 -0.00095 2.33321 R47 2.94158 0.00167 0.00048 -0.00199 -0.00151 2.94006 R48 2.76665 -0.00036 0.00045 -0.00125 -0.00080 2.76585 R49 2.88325 0.00375 0.00045 -0.00199 -0.00154 2.88171 R50 2.07341 -0.00027 -0.00003 -0.00013 -0.00015 2.07326 R51 2.57527 -0.00002 0.00046 -0.00185 -0.00140 2.57388 R52 1.91119 -0.00004 0.00002 -0.00004 -0.00002 1.91117 R53 3.49495 0.00231 0.00048 -0.00079 -0.00031 3.49464 R54 2.05689 0.00112 -0.00055 0.00309 0.00254 2.05943 R55 2.06592 -0.00094 0.00040 -0.00307 -0.00267 2.06324 R56 2.89551 0.00005 -0.00010 0.00052 0.00041 2.89592 R57 2.75612 -0.00014 -0.00033 0.00090 0.00057 2.75669 R58 2.91771 0.00022 -0.00001 0.00002 0.00001 2.91771 R59 2.07422 0.00015 0.00026 -0.00017 0.00008 2.07430 R60 2.28776 0.00047 0.00005 0.00037 0.00042 2.28818 R61 2.56260 -0.00112 -0.00080 0.00161 0.00081 2.56341 R62 1.84542 -0.00027 0.00003 -0.00030 -0.00026 1.84516 R63 1.92619 -0.00037 0.00004 -0.00057 -0.00053 1.92566 R64 1.92941 -0.00041 0.00005 -0.00065 -0.00060 1.92881 R65 2.89653 -0.00010 -0.00030 0.00137 0.00107 2.89760 R66 2.06951 -0.00026 -0.00007 -0.00036 -0.00043 2.06909 R67 2.07092 0.00008 0.00012 -0.00023 -0.00011 2.07081 R68 2.87059 0.00010 0.00021 -0.00065 -0.00044 2.87015 R69 2.07339 0.00014 -0.00001 0.00029 0.00027 2.07367 R70 2.07336 0.00014 0.00012 -0.00016 -0.00004 2.07332 R71 2.33525 -0.00041 -0.00025 0.00046 0.00021 2.33546 A1 1.90619 -0.00043 -0.00028 -0.00209 -0.00237 1.90382 A2 1.91347 -0.00004 -0.00100 0.00279 0.00179 1.91526 A3 1.88161 0.00008 -0.00016 -0.00130 -0.00145 1.88016 A4 1.86152 0.00055 -0.00063 0.00387 0.00321 1.86472 A5 1.92719 0.00022 -0.00025 0.00389 0.00362 1.93081 A6 1.97443 -0.00030 -0.00003 -0.00500 -0.00502 1.96941 A7 2.01139 -0.00027 0.00056 0.00333 0.00387 2.01526 A8 1.80230 -0.00050 0.00053 -0.00698 -0.00644 1.79586 A9 1.88614 0.00025 -0.00013 0.00001 -0.00010 1.88604 A10 2.16124 0.00041 -0.00136 0.00329 0.00185 2.16309 A11 1.97878 0.00125 0.00023 0.00514 0.00530 1.98408 A12 2.14210 -0.00170 0.00073 -0.00695 -0.00629 2.13581 A13 1.84675 0.00066 -0.00081 0.00604 0.00523 1.85199 A14 1.99502 -0.00297 -0.00025 -0.00694 -0.00719 1.98783 A15 1.87400 0.00071 -0.00100 0.00740 0.00641 1.88041 A16 1.92527 0.00133 0.00021 0.00180 0.00196 1.92723 A17 1.89029 0.00158 0.00011 0.00564 0.00578 1.89607 A18 1.91385 -0.00002 0.00040 -0.00536 -0.00498 1.90888 A19 1.85982 -0.00045 0.00055 -0.00183 -0.00128 1.85854 A20 1.92767 0.00044 0.00060 -0.00108 -0.00047 1.92720 A21 1.90560 0.00057 0.00063 0.00149 0.00212 1.90772 A22 1.93698 -0.00083 -0.00115 0.00043 -0.00072 1.93627 A23 1.86310 -0.00032 -0.00031 0.00066 0.00035 1.86345 A24 1.94242 0.00033 0.00011 0.00158 0.00169 1.94411 A25 1.88577 -0.00017 0.00015 -0.00310 -0.00295 1.88282 A26 2.13174 0.00026 -0.00009 0.00045 0.00035 2.13209 A27 2.01705 0.00061 0.00006 0.00109 0.00115 2.01820 A28 2.13337 -0.00087 0.00005 -0.00181 -0.00176 2.13161 A29 2.12526 -0.00064 -0.00061 0.00054 -0.00014 2.12511 A30 2.12405 0.00093 0.00147 -0.00248 -0.00109 2.12296 A31 2.00263 -0.00034 -0.00032 -0.00415 -0.00455 1.99808 A32 1.86029 0.00064 0.00029 -0.00468 -0.00442 1.85587 A33 1.92003 -0.00167 0.00012 -0.00003 0.00002 1.92005 A34 1.89096 0.00014 -0.00069 0.01069 0.00998 1.90094 A35 2.00061 0.00038 -0.00125 -0.00881 -0.01008 1.99053 A36 1.90713 -0.00121 0.00084 -0.00031 0.00055 1.90769 A37 1.88241 0.00166 0.00069 0.00420 0.00487 1.88728 A38 2.10598 0.00217 -0.00010 0.00145 0.00136 2.10734 A39 2.01617 -0.00283 -0.00033 0.00469 0.00437 2.02054 A40 2.16015 0.00064 0.00052 -0.00608 -0.00555 2.15459 A41 1.94349 0.00342 -0.00050 -0.00359 -0.00410 1.93940 A42 1.87656 -0.00280 0.00026 0.00502 0.00528 1.88184 A43 1.93805 0.00186 -0.00022 0.00004 -0.00019 1.93786 A44 1.87886 0.00020 0.00027 -0.00315 -0.00287 1.87599 A45 1.90557 -0.00274 0.00118 -0.00305 -0.00187 1.90370 A46 1.92022 0.00002 -0.00103 0.00488 0.00384 1.92406 A47 1.79944 0.00654 -0.00013 0.00615 0.00602 1.80547 A48 2.13387 -0.00099 -0.00017 -0.00613 -0.00621 2.12766 A49 2.03748 0.00225 -0.00164 0.01651 0.01498 2.05246 A50 2.06489 -0.00139 -0.00197 -0.00146 -0.00336 2.06154 A51 2.02348 -0.01092 -0.00231 0.00072 -0.00160 2.02189 A52 1.92806 0.00326 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1.22877 D6 -0.88621 -0.00009 -0.00208 0.00174 -0.00034 -0.88654 D7 0.59222 -0.00054 0.00812 -0.03823 -0.03013 0.56209 D8 -2.59783 -0.00135 0.00199 -0.00471 -0.00272 -2.60055 D9 2.73786 -0.00003 0.00769 -0.02809 -0.02041 2.71745 D10 -0.45219 -0.00083 0.00156 0.00543 0.00701 -0.44519 D11 -1.49266 -0.00020 0.00817 -0.03095 -0.02279 -1.51545 D12 1.60047 -0.00100 0.00204 0.00257 0.00463 1.60510 D13 -2.20383 -0.00100 0.00376 0.03769 0.04145 -2.16238 D14 -0.10665 -0.00036 0.00305 0.04569 0.04873 -0.05792 D15 1.91332 0.00020 0.00325 0.04861 0.05187 1.96519 D16 1.96907 -0.00170 0.00438 0.02720 0.03158 2.00065 D17 -2.21693 -0.00105 0.00367 0.03520 0.03886 -2.17807 D18 -0.19696 -0.00049 0.00388 0.03813 0.04200 -0.15496 D19 -0.03588 -0.00108 0.00348 0.03397 0.03745 0.00158 D20 2.06130 -0.00043 0.00277 0.04198 0.04474 2.10604 D21 -2.20191 0.00013 0.00297 0.04490 0.04788 -2.15403 D22 -3.08254 0.00039 0.00310 -0.01853 -0.01540 -3.09795 D23 0.01120 -0.00034 -0.00308 0.01489 0.01178 0.02297 D24 3.01537 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-0.62832 -0.00150 0.00018 0.00124 0.00141 -0.62691 D61 -0.62914 -0.00126 0.00044 -0.00199 -0.00155 -0.63068 D62 1.42509 -0.00080 0.00064 -0.00478 -0.00414 1.42095 D63 -2.75664 -0.00144 -0.00057 0.00438 0.00382 -2.75282 D64 3.08078 -0.00290 -0.01004 -0.00726 -0.01725 3.06353 D65 0.26935 -0.00223 0.00178 -0.03761 -0.03588 0.23348 D66 -0.10582 -0.00324 -0.00728 -0.00543 -0.01267 -0.11849 D67 -2.91724 -0.00257 0.00454 -0.03578 -0.03130 -2.94854 D68 -2.80071 -0.00641 -0.00526 -0.02250 -0.02776 -2.82847 D69 1.42964 -0.00506 -0.00546 -0.02465 -0.03011 1.39953 D70 -0.65449 -0.00366 -0.00505 -0.02696 -0.03201 -0.68649 D71 1.31520 0.00546 0.00070 0.06915 0.06985 1.38505 D72 -1.84707 -0.00074 0.00481 -0.01256 -0.00771 -1.85478 D73 2.31468 0.00056 0.00571 -0.01621 -0.01046 2.30423 D74 0.27072 -0.00151 0.00473 -0.01429 -0.00951 0.26121 D75 0.95942 -0.00076 -0.00710 0.02145 0.01431 0.97373 D76 -1.16201 0.00054 -0.00620 0.01780 0.01156 -1.15045 D77 3.07721 -0.00153 -0.00718 0.01972 0.01250 3.08971 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3.09491 D149 1.06230 0.00012 -0.00095 -0.00706 -0.00801 1.05429 D150 1.02960 0.00003 -0.00041 -0.00963 -0.01005 1.01955 D151 -1.10813 -0.00012 -0.00076 -0.01009 -0.01085 -1.11898 D152 3.13371 -0.00005 -0.00085 -0.00926 -0.01012 3.12359 D153 3.11407 0.00032 0.00283 -0.00520 -0.00237 3.11170 D154 -0.00658 -0.00031 0.00033 0.00339 0.00372 -0.00286 D155 2.92866 0.00002 -0.00218 0.00778 0.00560 2.93426 D156 -1.18666 0.00003 -0.00179 0.00714 0.00535 -1.18131 D157 0.85918 -0.00014 -0.00171 0.00514 0.00342 0.86260 D158 -1.22677 0.00002 -0.00194 0.00783 0.00590 -1.22087 D159 0.94109 0.00003 -0.00155 0.00720 0.00565 0.94674 D160 2.98693 -0.00014 -0.00147 0.00519 0.00372 2.99065 D161 0.81507 0.00014 -0.00176 0.00765 0.00588 0.82095 D162 2.98293 0.00015 -0.00138 0.00701 0.00563 2.98856 D163 -1.25442 -0.00002 -0.00130 0.00500 0.00370 -1.25071 D164 2.56594 -0.00027 -0.00011 0.00593 0.00582 2.57176 D165 -0.61772 0.00038 0.00121 0.00526 0.00647 -0.61125 D166 0.39871 -0.00039 -0.00061 0.00676 0.00615 0.40486 D167 -2.78495 0.00026 0.00071 0.00609 0.00680 -2.77815 D168 -1.63855 -0.00032 -0.00028 0.00634 0.00606 -1.63249 D169 1.46098 0.00033 0.00104 0.00566 0.00670 1.46768 Item Value Threshold Converged? Maximum Force 0.022307 0.002500 NO RMS Force 0.002071 0.001667 NO Maximum Displacement 1.041894 0.010000 NO RMS Displacement 0.282306 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.407665 -3.985341 1.021972 2 6 0 8.191585 -2.542539 1.163694 3 6 0 8.307581 -2.221751 2.653096 4 8 0 9.035180 -2.815897 3.418301 5 8 0 7.534085 -1.182833 3.047425 6 6 0 6.859091 -2.121480 0.493056 7 6 0 7.017785 -1.023864 -0.573709 8 6 0 5.699760 -0.797446 -1.303604 9 8 0 5.254195 -1.605567 -2.114874 10 7 0 5.014372 0.329490 -0.949613 11 6 0 3.787930 0.717524 -1.616854 12 6 0 3.612406 2.233121 -1.358014 13 8 0 4.394179 2.840481 -0.631602 14 6 0 2.606192 -0.153263 -1.106190 15 16 0 1.250073 -0.250579 -2.372729 16 7 0 2.583475 2.830689 -2.018081 17 6 0 2.238660 4.223293 -1.800761 18 6 0 0.967297 4.476455 -0.990437 19 8 0 0.398244 5.544147 -0.989567 20 8 0 0.580941 3.398381 -0.287185 21 7 0 -3.440259 1.722793 2.085694 22 6 0 -3.981040 2.873219 2.774091 23 6 0 -5.358694 3.330808 2.304680 24 8 0 -5.869037 4.369829 2.649127 25 8 0 -5.956919 2.440457 1.476147 26 6 0 -2.489612 1.833487 1.133682 27 8 0 -1.917912 2.892204 0.856695 28 6 0 -2.140422 0.483416 0.443805 29 7 0 -3.280843 -0.047079 -0.304668 30 6 0 -0.933516 0.688918 -0.465357 31 16 0 -0.396651 -0.886908 -1.270595 32 6 0 -7.177695 -3.065878 -0.916460 33 6 0 -7.630417 -4.454162 -0.451558 34 8 0 -8.652569 -4.679273 0.157290 35 8 0 -6.732405 -5.419669 -0.770091 36 7 0 -8.224546 -2.058463 -0.785125 37 6 0 -5.914266 -2.641614 -0.136945 38 6 0 -5.344775 -1.313986 -0.650972 39 6 0 -4.289231 -0.748786 0.283470 40 8 0 -4.354612 -0.872959 1.511350 41 1 0 9.212487 -4.258104 1.583055 42 1 0 8.617051 -4.207795 0.051087 43 1 0 9.008335 -1.938428 0.715786 44 1 0 7.722512 -1.049543 3.996375 45 1 0 6.428507 -3.010037 0.019543 46 1 0 6.139357 -1.792427 1.247761 47 1 0 7.743657 -1.352336 -1.326350 48 1 0 7.392690 -0.094561 -0.127304 49 1 0 5.448396 1.067253 -0.405522 50 1 0 3.899368 0.543723 -2.697052 51 1 0 2.980557 -1.164312 -0.949051 52 1 0 2.197429 0.247398 -0.175458 53 1 0 1.891337 2.228563 -2.454373 54 1 0 2.114333 4.741725 -2.756609 55 1 0 3.079571 4.689294 -1.278783 56 1 0 -0.291539 3.561276 0.151466 57 1 0 -3.873074 0.804795 2.212625 58 1 0 -4.062267 2.663322 3.847483 59 1 0 -3.294760 3.713124 2.652219 60 1 0 -6.826804 2.823849 1.253469 61 1 0 -1.913194 -0.238503 1.238084 62 1 0 -3.263232 0.040059 -1.312102 63 1 0 -0.107757 1.086958 0.124011 64 1 0 -1.158094 1.420573 -1.244023 65 1 0 -6.916519 -3.153979 -1.978963 66 1 0 -7.087214 -6.256940 -0.414455 67 1 0 -9.007636 -2.302332 -1.389846 68 1 0 -8.598566 -2.106102 0.163364 69 1 0 -5.161043 -3.432892 -0.210221 70 1 0 -6.158774 -2.530081 0.925418 71 1 0 -4.944579 -1.430175 -1.666104 72 1 0 -6.162997 -0.585441 -0.710017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0829888 0.0274936 0.0236573 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4961.4552610125 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08193468 A.U. after 14 cycles Convg = 0.3040D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008309617 RMS 0.001164236 Step number 25 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.47D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.90212 0.00166 0.00228 0.00231 0.00235 Eigenvalues --- 0.00431 0.00479 0.00554 0.00715 0.00728 Eigenvalues --- 0.00770 0.01054 0.01221 0.01381 0.01424 Eigenvalues --- 0.01431 0.01435 0.01483 0.01525 0.01747 Eigenvalues --- 0.01822 0.01881 0.01986 0.02039 0.02064 Eigenvalues --- 0.02084 0.02136 0.02170 0.02217 0.02285 Eigenvalues --- 0.02352 0.02483 0.02719 0.02886 0.02894 Eigenvalues --- 0.03077 0.03468 0.03495 0.03532 0.03919 Eigenvalues --- 0.03951 0.03977 0.03979 0.04286 0.04320 Eigenvalues --- 0.04354 0.04383 0.04447 0.04545 0.04616 Eigenvalues --- 0.04636 0.04754 0.04766 0.04963 0.05082 Eigenvalues --- 0.05108 0.05243 0.05325 0.05356 0.05368 Eigenvalues --- 0.05505 0.05536 0.05562 0.05662 0.05772 Eigenvalues --- 0.06523 0.06588 0.07008 0.07085 0.07231 Eigenvalues --- 0.07514 0.07804 0.08130 0.08375 0.08824 Eigenvalues --- 0.09404 0.09557 0.10737 0.10798 0.11197 Eigenvalues --- 0.11338 0.12064 0.12108 0.12690 0.12856 Eigenvalues --- 0.12895 0.13685 0.14072 0.14294 0.15154 Eigenvalues --- 0.15388 0.15528 0.15832 0.15961 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16025 0.16060 Eigenvalues --- 0.16735 0.17256 0.17524 0.18518 0.18685 Eigenvalues --- 0.18815 0.19503 0.19615 0.19836 0.20500 Eigenvalues --- 0.21716 0.21910 0.21959 0.22043 0.22069 Eigenvalues --- 0.22279 0.22577 0.23097 0.23384 0.23689 Eigenvalues --- 0.24285 0.24609 0.24761 0.24873 0.24922 Eigenvalues --- 0.24974 0.24987 0.24998 0.25016 0.25050 Eigenvalues --- 0.25100 0.25176 0.25207 0.25255 0.25853 Eigenvalues --- 0.26485 0.26679 0.26919 0.27123 0.27167 Eigenvalues --- 0.27669 0.27812 0.27923 0.30554 0.34074 Eigenvalues --- 0.34128 0.34175 0.34212 0.34222 0.34258 Eigenvalues --- 0.34296 0.34299 0.34302 0.34329 0.34340 Eigenvalues --- 0.34359 0.34380 0.34418 0.34455 0.34464 Eigenvalues --- 0.34474 0.34525 0.34646 0.34769 0.35264 Eigenvalues --- 0.35431 0.35784 0.36693 0.37387 0.37646 Eigenvalues --- 0.38194 0.38289 0.38449 0.38691 0.40418 Eigenvalues --- 0.43382 0.43927 0.43935 0.43995 0.44004 Eigenvalues --- 0.45227 0.46468 0.47052 0.59933 0.60853 Eigenvalues --- 0.61184 0.62155 0.62679 0.64620 0.66134 Eigenvalues --- 0.66794 0.67551 0.70984 0.76641 0.76911 Eigenvalues --- 0.77019 0.80486 0.91254 0.92042 0.92238 Eigenvalues --- 0.92515 0.93401 0.93566 0.94100 0.94140 Eigenvalues --- 0.94227 0.94605 1.00495 1.07363 5.49939 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.902118 Eigenvector: 1 R1 0.00573 R2 0.00015 R3 0.00612 R4 0.08198 R5 0.05867 R6 -0.01185 R7 -0.02452 R8 0.06064 R9 -0.00291 R10 0.07692 R11 0.00978 R12 0.03151 R13 -0.01291 R14 0.00912 R15 -0.11031 R16 0.00104 R17 -0.00989 R18 -0.02735 R19 -0.01689 R20 0.00420 R21 -0.05372 R22 -0.00276 R23 -0.02323 R24 0.02941 R25 -0.01910 R26 0.00341 R27 0.02171 R28 -0.11507 R29 -0.03161 R30 0.01401 R31 0.00165 R32 -0.00642 R33 0.00597 R34 0.01072 R35 0.04611 R36 -0.01135 R37 -0.02723 R38 -0.01603 R39 0.03508 R40 -0.02349 R41 -0.00245 R42 0.00676 R43 -0.00502 R44 0.05474 R45 -0.01103 R46 -0.00956 R47 -0.03205 R48 0.01401 R49 -0.07821 R50 -0.00424 R51 -0.04899 R52 -0.00460 R53 -0.01891 R54 -0.01299 R55 0.00319 R56 -0.00670 R57 0.00740 R58 -0.00228 R59 -0.01349 R60 -0.00899 R61 0.04149 R62 -0.01104 R63 0.00079 R64 -0.00209 R65 0.03130 R66 0.00191 R67 -0.00239 R68 -0.03635 R69 0.00001 R70 -0.01013 R71 0.03882 A1 -0.00982 A2 0.01796 A3 -0.00842 A4 -0.16047 A5 -0.07515 A6 0.03504 A7 0.29334 A8 0.00692 A9 -0.08565 A10 -0.08818 A11 0.20163 A12 -0.11006 A13 -0.00026 A14 0.31573 A15 -0.08163 A16 -0.14445 A17 -0.19050 A18 0.02969 A19 0.05174 A20 -0.06503 A21 0.01126 A22 0.05039 A23 -0.00075 A24 0.00928 A25 -0.00555 A26 0.05909 A27 -0.03093 A28 -0.02796 A29 -0.01637 A30 -0.04203 A31 0.06024 A32 0.01582 A33 0.01370 A34 0.01088 A35 0.01123 A36 0.00236 A37 -0.05219 A38 -0.00913 A39 0.07285 A40 -0.06181 A41 -0.19580 A42 0.06260 A43 0.01447 A44 -0.00134 A45 0.11863 A46 -0.00061 A47 0.01029 A48 -0.06547 A49 0.09630 A50 -0.03957 A51 0.04988 A52 -0.03369 A53 0.00314 A54 0.02414 A55 -0.05562 A56 0.00911 A57 0.02254 A58 -0.01314 A59 -0.00953 A60 0.03889 A61 -0.01345 A62 -0.00325 A63 0.01892 A64 0.02053 A65 -0.01524 A66 0.00429 A67 -0.00424 A68 -0.01372 A69 0.00789 A70 0.01648 A71 -0.01225 A72 -0.00365 A73 -0.00884 A74 0.04330 A75 -0.05048 A76 0.00603 A77 -0.02023 A78 0.02937 A79 -0.03278 A80 -0.02348 A81 0.03045 A82 0.01616 A83 -0.02049 A84 0.01539 A85 0.00597 A86 0.00929 A87 -0.00875 A88 0.00063 A89 0.00329 A90 -0.01819 A91 0.01409 A92 -0.06381 A93 0.00608 A94 0.00834 A95 -0.01377 A96 -0.00583 A97 0.00041 A98 0.00441 A99 -0.02211 A100 -0.00135 A101 0.02179 A102 -0.00692 A103 -0.00383 A104 0.00918 A105 0.00250 A106 0.01428 A107 -0.00520 A108 -0.00474 A109 -0.00327 A110 -0.00542 A111 0.00387 A112 -0.02181 A113 0.00963 A114 0.01207 A115 0.00454 A116 -0.00427 A117 0.00068 A118 0.02665 A119 -0.04137 A120 0.01380 D1 0.08160 D2 -0.12581 D3 0.01434 D4 0.08714 D5 -0.12026 D6 0.01988 D7 -0.04091 D8 0.13642 D9 -0.06337 D10 0.11396 D11 -0.01479 D12 0.16255 D13 0.18529 D14 0.08705 D15 0.02486 D16 0.24271 D17 0.14447 D18 0.08227 D19 0.12273 D20 0.02449 D21 -0.03771 D22 -0.09415 D23 0.08027 D24 -0.03987 D25 -0.00766 D26 -0.03867 D27 -0.00547 D28 0.02674 D29 -0.00427 D30 0.02223 D31 0.05444 D32 0.02342 D33 0.01774 D34 0.02083 D35 -0.00482 D36 -0.00173 D37 -0.00690 D38 -0.00381 D39 0.02095 D40 0.00343 D41 0.02697 D42 0.00945 D43 0.01103 D44 -0.02096 D45 0.02791 D46 0.01170 D47 -0.02028 D48 0.02859 D49 0.05367 D50 0.10467 D51 0.08890 D52 0.13990 D53 0.03101 D54 0.08200 D55 0.06542 D56 -0.00889 D57 0.03916 D58 0.02778 D59 -0.04652 D60 0.00153 D61 0.05534 D62 -0.01897 D63 0.02908 D64 0.00338 D65 0.04107 D66 0.05735 D67 0.09503 D68 0.01436 D69 0.04898 D70 -0.01568 D71 0.00363 D72 0.08302 D73 0.04088 D74 0.04639 D75 0.06828 D76 0.02614 D77 0.03165 D78 0.00709 D79 0.01810 D80 0.01624 D81 0.02726 D82 0.01168 D83 0.02270 D84 -0.04710 D85 -0.03604 D86 0.00838 D87 0.00559 D88 0.00887 D89 -0.01002 D90 -0.01282 D91 -0.00953 D92 0.04146 D93 0.00545 D94 0.05760 D95 0.02159 D96 0.00980 D97 -0.03134 D98 0.01903 D99 -0.02210 D100 0.01871 D101 -0.02243 D102 0.02331 D103 -0.01807 D104 0.04559 D105 0.02278 D106 0.03957 D107 0.01085 D108 -0.01196 D109 0.00483 D110 0.06377 D111 0.05367 D112 0.05676 D113 0.04666 D114 0.03147 D115 0.02137 D116 0.01799 D117 0.01379 D118 0.00155 D119 -0.00293 D120 -0.00713 D121 -0.01937 D122 0.03053 D123 0.02633 D124 0.01409 D125 0.01490 D126 0.03927 D127 0.02566 D128 0.05003 D129 -0.02128 D130 -0.02406 D131 -0.01556 D132 -0.03794 D133 0.02867 D134 -0.03498 D135 0.03163 D136 -0.03307 D137 0.03354 D138 0.00463 D139 0.01049 D140 -0.00629 D141 -0.00043 D142 -0.00851 D143 -0.00265 D144 -0.00308 D145 -0.00487 D146 -0.00383 D147 0.00652 D148 0.00473 D149 0.00578 D150 0.00631 D151 0.00451 D152 0.00556 D153 -0.03278 D154 0.03325 D155 -0.00262 D156 -0.00549 D157 0.00799 D158 -0.00176 D159 -0.00463 D160 0.00885 D161 -0.00213 D162 -0.00499 D163 0.00849 D164 0.02170 D165 -0.00439 D166 0.02174 D167 -0.00434 D168 0.02094 D169 -0.00515 Cosine: 0.622 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.84532 -0.15508 0.30976 Cosine: 0.886 > 0.840 Length: 1.037 GDIIS step was calculated using 3 of the last 14 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.15756633 RMS(Int)= 0.00251366 Iteration 2 RMS(Cart)= 0.00749301 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00002135 RMS(Int)= 0.00003066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76989 -0.00116 -0.00015 -0.00294 -0.00309 2.76680 R2 1.92432 0.00006 0.00012 -0.00007 0.00004 1.92437 R3 1.92339 -0.00001 0.00035 -0.00050 -0.00016 1.92323 R4 2.88744 -0.00044 0.00019 -0.00074 -0.00055 2.88689 R5 2.92913 -0.00050 -0.00116 0.00418 0.00302 2.93215 R6 2.09807 -0.00000 0.00025 -0.00042 -0.00017 2.09790 R7 2.28957 0.00011 0.00090 -0.00088 0.00002 2.28959 R8 2.55857 -0.00069 -0.00267 0.00106 -0.00161 2.55695 R9 1.84553 -0.00055 0.00002 -0.00035 -0.00033 1.84521 R10 2.90793 0.00049 0.00096 0.00098 0.00194 2.90987 R11 2.06936 -0.00042 -0.00030 -0.00083 -0.00113 2.06823 R12 2.06653 -0.00000 0.00056 -0.00068 -0.00011 2.06641 R13 2.87909 0.00019 -0.00027 0.00082 0.00055 2.87964 R14 2.07117 0.00022 0.00001 0.00101 0.00102 2.07219 R15 2.07305 0.00002 -0.00035 -0.00046 -0.00081 2.07224 R16 2.32194 -0.00064 -0.00027 -0.00020 -0.00047 2.32147 R17 2.58074 -0.00041 0.00047 -0.00205 -0.00157 2.57917 R18 2.73843 -0.00093 -0.00057 -0.00208 -0.00266 2.73578 R19 1.91666 0.00064 0.00037 0.00098 0.00135 1.91801 R20 2.92440 -0.00120 0.00133 -0.00073 0.00061 2.92501 R21 2.93702 -0.00153 0.00027 -0.00061 -0.00034 2.93668 R22 2.07823 -0.00034 -0.00071 -0.00043 -0.00114 2.07709 R23 2.32039 0.00081 0.00057 -0.00051 0.00007 2.32045 R24 2.57133 -0.00173 0.00044 -0.00260 -0.00215 2.56918 R25 3.51136 -0.00087 -0.00163 -0.00004 -0.00166 3.50969 R26 2.05890 0.00003 0.00018 0.00014 0.00032 2.05922 R27 2.06481 0.00025 0.00050 0.00030 0.00080 2.06561 R28 3.93286 -0.00049 0.00276 -0.00177 0.00099 3.93385 R29 2.74204 -0.00155 0.00112 -0.00235 -0.00123 2.74081 R30 1.91969 -0.00114 -0.00037 -0.00084 -0.00121 1.91848 R31 2.88892 0.00014 0.00001 0.00213 0.00214 2.89106 R32 2.06826 0.00010 0.00003 -0.00009 -0.00006 2.06820 R33 2.06729 -0.00011 -0.00041 0.00028 -0.00013 2.06715 R34 2.28633 -0.00037 -0.00006 0.00017 0.00011 2.28643 R35 2.53961 -0.00078 -0.00106 -0.00267 -0.00373 2.53588 R36 1.87090 -0.00253 0.00055 -0.00015 0.00040 1.87130 R37 2.73182 0.00014 0.00072 -0.00165 -0.00093 2.73089 R38 2.55100 0.00011 -0.00052 -0.00042 -0.00094 2.55006 R39 1.93285 -0.00062 -0.00038 -0.00021 -0.00059 1.93226 R40 2.88310 0.00031 0.00042 0.00037 0.00079 2.88389 R41 2.07253 -0.00007 0.00006 -0.00068 -0.00061 2.07191 R42 2.06255 0.00017 -0.00011 0.00080 0.00068 2.06323 R43 2.28232 0.00018 0.00006 0.00058 0.00064 2.28296 R44 2.56130 -0.00180 -0.00202 -0.00107 -0.00309 2.55821 R45 1.84505 -0.00015 0.00015 -0.00006 0.00009 1.84514 R46 2.33321 -0.00064 0.00028 0.00082 0.00109 2.33431 R47 2.94006 0.00268 0.00106 0.00111 0.00217 2.94224 R48 2.76585 0.00124 0.00091 -0.00092 -0.00001 2.76584 R49 2.88171 -0.00084 0.00101 -0.00272 -0.00171 2.88000 R50 2.07326 -0.00028 -0.00003 -0.00028 -0.00031 2.07296 R51 2.57388 0.00136 0.00101 -0.00030 0.00071 2.57459 R52 1.91117 0.00004 0.00004 0.00023 0.00027 1.91145 R53 3.49464 0.00032 0.00090 -0.00244 -0.00153 3.49311 R54 2.05943 -0.00047 -0.00133 0.00022 -0.00111 2.05832 R55 2.06324 0.00053 0.00107 -0.00115 -0.00008 2.06317 R56 2.89592 -0.00019 -0.00024 -0.00145 -0.00169 2.89424 R57 2.75669 -0.00030 -0.00067 -0.00075 -0.00142 2.75527 R58 2.91771 -0.00008 -0.00001 0.00215 0.00214 2.91985 R59 2.07430 0.00031 0.00045 -0.00087 -0.00042 2.07388 R60 2.28818 0.00023 0.00004 0.00035 0.00039 2.28857 R61 2.56341 -0.00161 -0.00156 0.00002 -0.00154 2.56188 R62 1.84516 -0.00012 0.00010 -0.00021 -0.00012 1.84504 R63 1.92566 -0.00008 0.00014 -0.00046 -0.00032 1.92534 R64 1.92881 -0.00011 0.00018 -0.00055 -0.00037 1.92844 R65 2.89760 -0.00049 -0.00069 -0.00153 -0.00221 2.89539 R66 2.06909 -0.00011 -0.00007 -0.00008 -0.00015 2.06893 R67 2.07081 0.00012 0.00023 -0.00014 0.00009 2.07091 R68 2.87015 0.00016 0.00043 0.00081 0.00124 2.87139 R69 2.07367 0.00010 -0.00006 0.00047 0.00040 2.07407 R70 2.07332 0.00019 0.00022 0.00084 0.00106 2.07438 R71 2.33546 -0.00063 -0.00048 -0.00027 -0.00074 2.33472 A1 1.90382 -0.00009 -0.00018 -0.00142 -0.00161 1.90221 A2 1.91526 -0.00068 -0.00205 0.00070 -0.00135 1.91391 A3 1.88016 0.00029 -0.00009 0.00099 0.00091 1.88107 A4 1.86472 0.00027 -0.00157 0.00489 0.00330 1.86803 A5 1.93081 0.00024 -0.00093 0.00208 0.00113 1.93194 A6 1.96941 -0.00003 0.00062 -0.00271 -0.00209 1.96732 A7 2.01526 -0.00057 0.00049 0.00467 0.00517 2.02042 A8 1.79586 0.00010 0.00182 -0.00501 -0.00317 1.79268 A9 1.88604 -0.00003 -0.00022 -0.00443 -0.00464 1.88140 A10 2.16309 -0.00014 -0.00270 0.00245 -0.00025 2.16285 A11 1.98408 -0.00038 -0.00028 0.00176 0.00149 1.98557 A12 2.13581 0.00047 0.00216 -0.00456 -0.00238 2.13343 A13 1.85199 -0.00075 -0.00216 0.00168 -0.00048 1.85151 A14 1.98783 -0.00173 0.00051 -0.00426 -0.00375 1.98408 A15 1.88041 0.00002 -0.00266 -0.00031 -0.00296 1.87745 A16 1.92723 0.00074 0.00011 0.00237 0.00249 1.92972 A17 1.89607 0.00110 -0.00057 0.00293 0.00235 1.89842 A18 1.90888 0.00002 0.00138 -0.00288 -0.00149 1.90739 A19 1.85854 -0.00004 0.00117 0.00270 0.00387 1.86241 A20 1.92720 0.00074 0.00115 -0.00014 0.00101 1.92820 A21 1.90772 0.00040 0.00086 0.00245 0.00331 1.91103 A22 1.93627 -0.00089 -0.00198 -0.00196 -0.00393 1.93233 A23 1.86345 -0.00041 -0.00061 -0.00052 -0.00112 1.86233 A24 1.94411 0.00014 -0.00002 0.00294 0.00292 1.94703 A25 1.88282 0.00004 0.00067 -0.00275 -0.00208 1.88074 A26 2.13209 -0.00027 -0.00021 -0.00053 -0.00075 2.13134 A27 2.01820 0.00031 -0.00004 0.00244 0.00240 2.02059 A28 2.13161 -0.00004 0.00033 -0.00172 -0.00139 2.13022 A29 2.12511 -0.00064 -0.00109 -0.00028 -0.00136 2.12376 A30 2.12296 0.00109 0.00281 0.00476 0.00758 2.13054 A31 1.99808 -0.00045 0.00002 -0.00241 -0.00237 1.99570 A32 1.85587 0.00276 0.00112 -0.00335 -0.00226 1.85361 A33 1.92005 0.00211 0.00021 0.00009 0.00028 1.92033 A34 1.90094 -0.00152 -0.00258 0.00294 0.00036 1.90130 A35 1.99053 -0.00690 -0.00092 -0.00599 -0.00691 1.98362 A36 1.90769 0.00145 0.00144 0.00222 0.00368 1.91136 A37 1.88728 0.00218 0.00059 0.00435 0.00496 1.89224 A38 2.10734 0.00177 -0.00037 -0.00244 -0.00281 2.10453 A39 2.02054 -0.00350 -0.00118 0.00890 0.00772 2.02826 A40 2.15459 0.00179 0.00168 -0.00635 -0.00467 2.14992 A41 1.93940 -0.00164 -0.00037 -0.00106 -0.00143 1.93797 A42 1.88184 0.00294 -0.00022 0.00488 0.00466 1.88650 A43 1.93786 -0.00181 -0.00037 -0.00091 -0.00127 1.93660 A44 1.87599 0.00073 0.00088 -0.00293 -0.00205 1.87394 A45 1.90370 0.00043 0.00238 0.00027 0.00265 1.90635 A46 1.92406 -0.00056 -0.00236 -0.00029 -0.00264 1.92142 A47 1.80547 -0.00296 -0.00103 0.00148 0.00045 1.80591 A48 2.12766 0.00140 0.00051 -0.01037 -0.00983 2.11783 A49 2.05246 0.00003 -0.00495 0.01133 0.00633 2.05878 A50 2.06154 -0.00161 -0.00312 -0.00727 -0.01028 2.05125 A51 2.02189 -0.00518 -0.00397 0.00184 -0.00213 2.01975 A52 1.92923 0.00179 0.00080 -0.00174 -0.00092 1.92830 A53 1.87300 0.00126 0.00154 -0.00026 0.00127 1.87426 A54 1.86503 0.00115 0.00021 0.00139 0.00161 1.86664 A55 1.89211 0.00168 0.00122 -0.00138 -0.00017 1.89194 A56 1.87785 -0.00045 0.00046 0.00004 0.00050 1.87835 A57 2.13847 0.00096 0.00021 -0.00073 -0.00055 2.13792 A58 1.96450 -0.00192 -0.00078 -0.00269 -0.00350 1.96100 A59 2.18014 0.00097 0.00058 0.00357 0.00412 2.18426 A60 1.93180 0.00137 0.00566 0.00187 0.00753 1.93933 A61 2.13413 -0.00026 0.00055 -0.00017 0.00033 2.13446 A62 2.09077 0.00063 0.00005 0.00079 0.00078 2.09155 A63 2.04779 -0.00045 -0.00056 -0.00330 -0.00392 2.04387 A64 2.01524 0.00057 0.00003 0.00651 0.00654 2.02178 A65 1.91927 -0.00023 -0.00015 -0.00095 -0.00110 1.91816 A66 1.90076 -0.00002 0.00042 -0.00005 0.00037 1.90113 A67 1.86675 0.00002 -0.00039 -0.00062 -0.00101 1.86573 A68 1.87823 -0.00037 0.00028 -0.00313 -0.00286 1.87538 A69 1.87877 -0.00001 -0.00021 -0.00237 -0.00258 1.87618 A70 2.15536 -0.00028 -0.00095 -0.00421 -0.00515 2.15022 A71 1.97100 0.00062 0.00074 0.00388 0.00463 1.97563 A72 2.15671 -0.00035 0.00009 0.00034 0.00045 2.15716 A73 1.84908 -0.00014 0.00034 -0.00128 -0.00094 1.84814 A74 2.15868 -0.00198 -0.00366 0.00089 -0.00287 2.15581 A75 1.98189 0.00258 0.00109 0.00044 0.00143 1.98332 A76 2.14205 -0.00057 0.00268 -0.00059 0.00198 2.14403 A77 1.94593 0.00254 0.00292 0.00000 0.00292 1.94886 A78 1.90187 -0.00131 0.00525 -0.00121 0.00404 1.90591 A79 1.87178 0.00041 -0.00061 0.00094 0.00031 1.87209 A80 1.93975 -0.00139 -0.00289 -0.00129 -0.00411 1.93564 A81 1.86827 -0.00035 -0.00197 0.00064 -0.00129 1.86698 A82 1.93519 0.00022 -0.00294 0.00104 -0.00187 1.93332 A83 2.14454 0.00216 0.00243 -0.00141 0.00102 2.14556 A84 2.05399 -0.00095 -0.00130 0.00077 -0.00053 2.05346 A85 2.07992 -0.00125 -0.00137 0.00039 -0.00099 2.07894 A86 1.95469 0.00069 -0.00130 0.00146 0.00015 1.95484 A87 1.90338 0.00001 0.00299 -0.00360 -0.00061 1.90277 A88 1.93126 -0.00047 -0.00031 0.00110 0.00078 1.93205 A89 1.90365 -0.00066 -0.00409 -0.00027 -0.00439 1.89927 A90 1.89674 0.00040 0.00312 -0.00113 0.00199 1.89873 A91 1.87212 -0.00001 -0.00043 0.00249 0.00206 1.87418 A92 1.77191 -0.00831 0.00090 -0.01242 -0.01151 1.76039 A93 1.96742 0.00012 0.00036 0.00336 0.00370 1.97112 A94 1.91507 -0.00005 -0.00012 -0.00818 -0.00829 1.90677 A95 1.86631 0.00013 0.00014 0.00398 0.00410 1.87041 A96 1.93051 -0.00019 -0.00090 -0.00065 -0.00155 1.92896 A97 1.88949 0.00001 0.00107 0.00162 0.00268 1.89217 A98 1.89236 -0.00001 -0.00053 0.00010 -0.00043 1.89193 A99 2.17772 0.00064 0.00161 0.00211 0.00374 2.18146 A100 1.95842 -0.00024 -0.00153 -0.00283 -0.00434 1.95408 A101 2.14669 -0.00037 -0.00001 0.00075 0.00075 2.14744 A102 1.85902 -0.00013 0.00049 -0.00034 0.00015 1.85917 A103 1.91004 0.00015 0.00082 0.00033 0.00115 1.91119 A104 1.89062 -0.00006 0.00008 -0.00181 -0.00173 1.88889 A105 1.83246 -0.00014 -0.00106 -0.00133 -0.00239 1.83007 A106 1.95259 -0.00035 -0.00041 -0.00062 -0.00103 1.95156 A107 1.90769 0.00009 0.00027 -0.00016 0.00011 1.90780 A108 1.91223 0.00005 -0.00019 -0.00158 -0.00178 1.91045 A109 1.92601 0.00025 0.00047 0.00229 0.00276 1.92877 A110 1.89625 0.00003 -0.00031 -0.00060 -0.00091 1.89535 A111 1.86704 -0.00004 0.00018 0.00071 0.00089 1.86793 A112 1.95419 0.00049 0.00062 0.00350 0.00412 1.95831 A113 1.93253 -0.00006 0.00038 0.00036 0.00074 1.93326 A114 1.89231 -0.00015 0.00008 -0.00140 -0.00131 1.89100 A115 1.93382 -0.00023 -0.00001 -0.00219 -0.00219 1.93162 A116 1.87999 -0.00014 -0.00126 0.00095 -0.00031 1.87968 A117 1.86764 0.00007 0.00011 -0.00142 -0.00131 1.86633 A118 2.02704 -0.00109 -0.00085 -0.00129 -0.00213 2.02491 A119 2.11758 0.00211 0.00125 -0.00083 0.00042 2.11800 A120 2.13780 -0.00098 -0.00032 0.00206 0.00174 2.13954 D1 -0.79169 -0.00020 -0.00669 0.02044 0.01375 -0.77794 D2 -2.99845 0.00017 -0.00564 0.00984 0.00421 -2.99424 D3 1.16943 0.00005 -0.00511 0.01594 0.01082 1.18024 D4 -2.84766 -0.00010 -0.00529 0.01966 0.01437 -2.83329 D5 1.22877 0.00027 -0.00424 0.00907 0.00483 1.23360 D6 -0.88654 0.00016 -0.00372 0.01516 0.01144 -0.87510 D7 0.56209 0.00053 0.01869 -0.07145 -0.05273 0.50935 D8 -2.60055 -0.00170 0.00396 -0.09010 -0.08618 -2.68673 D9 2.71745 0.00066 0.01662 -0.06181 -0.04515 2.67230 D10 -0.44519 -0.00157 0.00189 -0.08046 -0.07860 -0.52378 D11 -1.51545 0.00040 0.01781 -0.06812 -0.05028 -1.56573 D12 1.60510 -0.00182 0.00308 -0.08677 -0.08373 1.52137 D13 -2.16238 -0.00084 0.00128 0.05211 0.05338 -2.10900 D14 -0.05792 -0.00052 -0.00098 0.05289 0.05192 -0.00600 D15 1.96519 -0.00016 -0.00103 0.05722 0.05619 2.02138 D16 2.00065 -0.00096 0.00372 0.04054 0.04426 2.04491 D17 -2.17807 -0.00065 0.00147 0.04133 0.04279 -2.13528 D18 -0.15496 -0.00029 0.00142 0.04565 0.04707 -0.10789 D19 0.00158 -0.00074 0.00131 0.04708 0.04839 0.04996 D20 2.10604 -0.00043 -0.00095 0.04786 0.04692 2.15296 D21 -2.15403 -0.00007 -0.00100 0.05219 0.05119 -2.10284 D22 -3.09795 0.00116 0.00765 0.01312 0.02066 -3.07729 D23 0.02297 -0.00104 -0.00713 -0.00510 -0.01213 0.01085 D24 3.01531 -0.00003 -0.00192 -0.02159 -0.02351 2.99180 D25 0.97036 -0.00019 -0.00238 -0.02234 -0.02472 0.94564 D26 -1.10373 0.00005 -0.00253 -0.01930 -0.02183 -1.12556 D27 0.91964 0.00029 0.00152 -0.02051 -0.01899 0.90065 D28 -1.12531 0.00012 0.00106 -0.02126 -0.02020 -1.14551 D29 3.08379 0.00037 0.00091 -0.01822 -0.01731 3.06648 D30 -1.10234 -0.00029 -0.00031 -0.02379 -0.02410 -1.12644 D31 3.13590 -0.00046 -0.00077 -0.02454 -0.02531 3.11059 D32 1.06181 -0.00021 -0.00092 -0.02150 -0.02242 1.03939 D33 -1.27071 -0.00020 -0.00379 0.05054 0.04674 -1.22397 D34 1.81734 -0.00008 -0.00212 0.05448 0.05236 1.86970 D35 0.80141 0.00044 -0.00249 0.05309 0.05060 0.85201 D36 -2.39372 0.00057 -0.00082 0.05703 0.05622 -2.33750 D37 2.85285 0.00031 -0.00206 0.05107 0.04901 2.90186 D38 -0.34228 0.00044 -0.00039 0.05501 0.05462 -0.28766 D39 3.07423 -0.00028 0.00093 -0.00066 0.00028 3.07450 D40 0.23766 -0.00019 -0.00673 -0.00855 -0.01529 0.22237 D41 -0.12089 -0.00016 0.00259 0.00332 0.00591 -0.11498 D42 -2.95746 -0.00007 -0.00508 -0.00457 -0.00965 -2.96711 D43 -2.77053 -0.00261 0.01000 -0.01710 -0.00710 -2.77763 D44 1.34908 0.00279 0.01028 -0.00770 0.00259 1.35166 D45 -0.71661 -0.00019 0.01097 -0.01480 -0.00382 -0.72044 D46 0.08628 -0.00243 0.01757 -0.00859 0.00897 0.09525 D47 -2.07730 0.00297 0.01785 0.00081 0.01866 -2.05864 D48 2.14020 -0.00002 0.01854 -0.00629 0.01225 2.15245 D49 -0.07392 -0.00095 0.00992 -0.03641 -0.02651 -0.10042 D50 3.02843 0.00059 0.01419 -0.03346 -0.01927 3.00916 D51 2.04520 -0.00061 0.01039 -0.04233 -0.03194 2.01326 D52 -1.13563 0.00094 0.01467 -0.03939 -0.02470 -1.16033 D53 -2.12336 -0.00142 0.01160 -0.03917 -0.02757 -2.15093 D54 0.97899 0.00012 0.01588 -0.03622 -0.02033 0.95865 D55 -2.70477 -0.00163 0.00364 -0.02000 -0.01636 -2.72113 D56 -0.65313 0.00010 0.00436 -0.02121 -0.01685 -0.66998 D57 1.45628 0.00020 0.00110 -0.01899 -0.01789 1.43839 D58 1.49523 -0.00208 0.00268 -0.01176 -0.00909 1.48614 D59 -2.73632 -0.00035 0.00340 -0.01296 -0.00957 -2.74589 D60 -0.62691 -0.00024 0.00014 -0.01074 -0.01061 -0.63752 D61 -0.63068 -0.00095 0.00100 -0.01380 -0.01280 -0.64348 D62 1.42095 0.00078 0.00172 -0.01501 -0.01328 1.40767 D63 -2.75282 0.00089 -0.00154 -0.01279 -0.01432 -2.76714 D64 3.06353 -0.00383 -0.01585 -0.03055 -0.04658 3.01695 D65 0.23348 -0.00288 0.00799 -0.00643 0.00176 0.23523 D66 -0.11849 -0.00225 -0.01148 -0.02740 -0.03908 -0.15756 D67 -2.94854 -0.00129 0.01237 -0.00328 0.00926 -2.93928 D68 -2.82847 0.00528 -0.00581 0.00631 0.00050 -2.82797 D69 1.39953 0.00220 -0.00586 0.00277 -0.00310 1.39643 D70 -0.68649 0.00221 -0.00488 0.00465 -0.00023 -0.68673 D71 1.38505 0.00051 -0.00803 0.02925 0.02122 1.40627 D72 -1.85478 -0.00043 0.00972 0.01551 0.02511 -1.82967 D73 2.30423 0.00044 0.01171 0.01368 0.02527 2.32950 D74 0.26121 -0.00072 0.00982 0.01473 0.02444 0.28565 D75 0.97373 -0.00111 -0.01474 -0.00557 -0.02019 0.95354 D76 -1.15045 -0.00024 -0.01275 -0.00739 -0.02002 -1.17048 D77 3.08971 -0.00140 -0.01464 -0.00634 -0.02086 3.06885 D78 -2.83942 0.00037 0.00278 -0.00520 -0.00242 -2.84184 D79 0.31415 -0.00083 0.00228 -0.01903 -0.01673 0.29742 D80 -0.68136 0.00005 0.00130 -0.00511 -0.00383 -0.68519 D81 2.47221 -0.00115 0.00080 -0.01894 -0.01814 2.45407 D82 1.33805 0.00095 0.00254 -0.00504 -0.00250 1.33555 D83 -1.79155 -0.00025 0.00205 -0.01887 -0.01682 -1.80837 D84 -3.03970 0.00106 0.00836 0.01166 0.02003 -3.01967 D85 0.11421 -0.00016 0.00785 -0.00253 0.00531 0.11952 D86 1.78830 -0.00060 0.00187 -0.03678 -0.03492 1.75338 D87 -2.38110 -0.00035 0.00127 -0.03370 -0.03244 -2.41354 D88 -0.32630 -0.00050 0.00117 -0.03714 -0.03599 -0.36229 D89 -1.19390 0.00008 0.00167 -0.01632 -0.01463 -1.20854 D90 0.91989 0.00033 0.00107 -0.01324 -0.01216 0.90773 D91 2.97468 0.00018 0.00097 -0.01668 -0.01570 2.95898 D92 0.11969 -0.00092 -0.00196 -0.01126 -0.01325 0.10644 D93 -3.05723 0.00011 0.00339 0.01178 0.01515 -3.04208 D94 3.10561 -0.00149 -0.00172 -0.03090 -0.03261 3.07300 D95 -0.07132 -0.00046 0.00362 -0.00786 -0.00421 -0.07553 D96 -2.96512 -0.00067 0.00288 -0.09689 -0.09401 -3.05913 D97 0.19178 -0.00005 0.00766 -0.09737 -0.08971 0.10207 D98 1.17612 -0.00077 0.00335 -0.09953 -0.09619 1.07993 D99 -1.95016 -0.00015 0.00813 -0.10002 -0.09189 -2.04205 D100 -0.83840 -0.00059 0.00365 -0.09496 -0.09131 -0.92971 D101 2.31850 0.00003 0.00844 -0.09544 -0.08701 2.23149 D102 3.12520 -0.00036 -0.00512 0.00042 -0.00470 3.12050 D103 -0.00107 0.00026 -0.00030 -0.00002 -0.00032 -0.00139 D104 1.12962 -0.00000 -0.01990 -0.00133 -0.02120 1.10842 D105 -3.00614 -0.00097 -0.01782 -0.00380 -0.02163 -3.02777 D106 -0.91026 -0.00121 -0.01875 -0.00268 -0.02143 -0.93170 D107 -2.04692 0.00099 -0.01464 0.02149 0.00687 -2.04005 D108 0.10050 0.00001 -0.01256 0.01902 0.00644 0.10694 D109 2.19638 -0.00023 -0.01350 0.02014 0.00663 2.20301 D110 -1.43028 -0.00195 -0.00511 0.00515 0.00004 -1.43023 D111 1.81675 -0.00153 -0.00250 0.00789 0.00539 1.82215 D112 2.72726 -0.00107 -0.01186 0.00760 -0.00428 2.72298 D113 -0.30890 -0.00064 -0.00925 0.01034 0.00107 -0.30783 D114 0.61174 -0.00029 -0.00545 0.00667 0.00124 0.61298 D115 -2.42442 0.00014 -0.00283 0.00941 0.00659 -2.41783 D116 3.09557 -0.00101 -0.02820 0.01071 -0.01749 3.07808 D117 0.98685 -0.00063 -0.02421 0.01254 -0.01167 0.97518 D118 -1.06843 -0.00035 -0.02533 0.01105 -0.01428 -1.08271 D119 -1.03650 0.00037 -0.02281 0.00903 -0.01376 -1.05026 D120 3.13797 0.00075 -0.01882 0.01086 -0.00795 3.13003 D121 1.08269 0.00103 -0.01993 0.00937 -0.01055 1.07214 D122 1.03930 -0.00083 -0.02890 0.00968 -0.01923 1.02007 D123 -1.06941 -0.00045 -0.02491 0.01151 -0.01342 -1.08282 D124 -3.12469 -0.00017 -0.02602 0.01002 -0.01602 -3.14071 D125 -3.06711 -0.00019 0.00213 -0.00930 -0.00717 -3.07428 D126 0.11538 -0.00102 -0.00011 -0.00780 -0.00791 0.10747 D127 -0.03245 -0.00060 -0.00051 -0.01205 -0.01256 -0.04501 D128 -3.13314 -0.00143 -0.00275 -0.01056 -0.01331 3.13673 D129 -3.12168 -0.00015 -0.05640 -0.02389 -0.08028 3.08123 D130 -1.01312 -0.00014 -0.05625 -0.02765 -0.08390 -1.09703 D131 1.02257 -0.00029 -0.05731 -0.02546 -0.08276 0.93980 D132 -0.19693 0.00050 -0.00166 -0.08813 -0.08978 -0.28671 D133 2.97227 -0.00050 -0.00711 -0.08934 -0.09644 2.87583 D134 1.96293 0.00030 -0.00266 -0.09266 -0.09532 1.86761 D135 -1.15105 -0.00070 -0.00811 -0.09387 -0.10198 -1.25303 D136 -2.27133 0.00033 -0.00328 -0.09464 -0.09793 -2.36926 D137 0.89787 -0.00066 -0.00873 -0.09585 -0.10458 0.79329 D138 -1.10282 -0.00020 0.01003 -0.04976 -0.03973 -1.14255 D139 0.88589 -0.00032 0.00924 -0.05212 -0.04288 0.84301 D140 3.02907 -0.00008 0.01060 -0.04105 -0.03044 2.99863 D141 -1.26541 -0.00020 0.00981 -0.04341 -0.03359 -1.29899 D142 0.95802 0.00004 0.01113 -0.04177 -0.03064 0.92738 D143 2.94673 -0.00008 0.01034 -0.04413 -0.03379 2.91294 D144 3.05213 0.00016 0.00039 0.00207 0.00245 3.05458 D145 0.91360 0.00003 -0.00013 -0.00030 -0.00043 0.91316 D146 -1.12702 0.00000 -0.00039 -0.00016 -0.00055 -1.12757 D147 -1.04975 0.00014 0.00013 0.00011 0.00025 -1.04950 D148 3.09491 0.00001 -0.00038 -0.00227 -0.00264 3.09227 D149 1.05429 -0.00002 -0.00065 -0.00212 -0.00276 1.05153 D150 1.01955 0.00004 0.00059 0.00176 0.00234 1.02189 D151 -1.11898 -0.00010 0.00007 -0.00061 -0.00054 -1.11952 D152 3.12359 -0.00012 -0.00019 -0.00047 -0.00066 3.12293 D153 3.11170 0.00048 0.00543 -0.00686 -0.00142 3.11028 D154 -0.00286 -0.00051 0.00010 -0.00807 -0.00798 -0.01084 D155 2.93426 -0.00007 -0.00468 -0.00473 -0.00941 2.92485 D156 -1.18131 -0.00006 -0.00395 -0.00476 -0.00870 -1.19001 D157 0.86260 -0.00009 -0.00355 -0.00710 -0.01066 0.85195 D158 -1.22087 -0.00002 -0.00428 -0.00375 -0.00804 -1.22891 D159 0.94674 -0.00002 -0.00355 -0.00378 -0.00733 0.93941 D160 2.99065 -0.00005 -0.00316 -0.00613 -0.00928 2.98137 D161 0.82095 0.00008 -0.00397 -0.00195 -0.00592 0.81502 D162 2.98856 0.00009 -0.00324 -0.00197 -0.00521 2.98335 D163 -1.25071 0.00005 -0.00284 -0.00432 -0.00717 -1.25788 D164 2.57176 -0.00044 -0.00098 0.05227 0.05129 2.62305 D165 -0.61125 0.00047 0.00133 0.05068 0.05201 -0.55925 D166 0.40486 -0.00055 -0.00193 0.05087 0.04895 0.45381 D167 -2.77815 0.00037 0.00038 0.04928 0.04967 -2.72848 D168 -1.63249 -0.00043 -0.00131 0.05323 0.05191 -1.58058 D169 1.46768 0.00049 0.00099 0.05164 0.05263 1.52031 Item Value Threshold Converged? Maximum Force 0.008310 0.002500 NO RMS Force 0.001164 0.001667 YES Maximum Displacement 0.680386 0.010000 NO RMS Displacement 0.157177 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.706417 -3.769925 0.874941 2 6 0 8.399885 -2.354109 1.087480 3 6 0 8.555898 -2.082098 2.582624 4 8 0 9.316594 -2.688897 3.304503 5 8 0 7.809401 -1.045643 3.029094 6 6 0 7.019500 -1.994367 0.477012 7 6 0 7.086444 -0.893319 -0.597372 8 6 0 5.739298 -0.745768 -1.294166 9 8 0 5.299698 -1.604742 -2.054465 10 7 0 5.025740 0.373165 -0.975411 11 6 0 3.768257 0.683015 -1.622403 12 6 0 3.543221 2.201551 -1.424307 13 8 0 4.307948 2.860436 -0.725108 14 6 0 2.633541 -0.197967 -1.029717 15 16 0 1.234220 -0.383680 -2.236692 16 7 0 2.491485 2.744969 -2.092831 17 6 0 2.085196 4.119431 -1.870643 18 6 0 0.817341 4.310417 -1.036012 19 8 0 0.198258 5.349883 -1.022875 20 8 0 0.490526 3.207790 -0.344508 21 7 0 -3.509262 1.722770 2.094120 22 6 0 -4.073938 2.898452 2.716452 23 6 0 -5.396567 3.388975 2.134235 24 8 0 -5.942883 4.403774 2.496450 25 8 0 -5.904025 2.560535 1.191470 26 6 0 -2.507941 1.794805 1.192382 27 8 0 -1.921518 2.843755 0.906576 28 6 0 -2.149327 0.424053 0.546957 29 7 0 -3.266434 -0.116490 -0.228975 30 6 0 -0.910875 0.589639 -0.325678 31 16 0 -0.351683 -1.017941 -1.046683 32 6 0 -7.234174 -3.038588 -0.901611 33 6 0 -7.770266 -4.378128 -0.387874 34 8 0 -8.780867 -4.517359 0.264787 35 8 0 -6.961389 -5.411723 -0.727411 36 7 0 -8.232195 -1.976235 -0.867009 37 6 0 -5.988932 -2.638935 -0.078786 38 6 0 -5.331132 -1.366666 -0.623012 39 6 0 -4.302104 -0.795979 0.338349 40 8 0 -4.409725 -0.896672 1.565006 41 1 0 9.543678 -4.010476 1.402317 42 1 0 8.901997 -3.933752 -0.110292 43 1 0 9.156841 -1.679065 0.636054 44 1 0 8.037599 -0.934279 3.971942 45 1 0 6.611260 -2.903509 0.024638 46 1 0 6.319846 -1.691855 1.261047 47 1 0 7.810970 -1.178896 -1.369345 48 1 0 7.419992 0.055430 -0.160207 49 1 0 5.439493 1.150678 -0.470992 50 1 0 3.855189 0.461660 -2.695518 51 1 0 3.038597 -1.192703 -0.845709 52 1 0 2.251828 0.230025 -0.099166 53 1 0 1.808191 2.113536 -2.499110 54 1 0 1.918667 4.628623 -2.824999 55 1 0 2.911550 4.626802 -1.364371 56 1 0 -0.388404 3.312572 0.099447 57 1 0 -3.967274 0.815986 2.210271 58 1 0 -4.245415 2.710361 3.782909 59 1 0 -3.357707 3.718849 2.638819 60 1 0 -6.748555 2.961533 0.909798 61 1 0 -1.957208 -0.280750 1.365289 62 1 0 -3.209134 -0.058834 -1.237198 63 1 0 -0.104149 1.003615 0.277817 64 1 0 -1.103113 1.291969 -1.139167 65 1 0 -6.926311 -3.191178 -1.943886 66 1 0 -7.358906 -6.214543 -0.339171 67 1 0 -8.983692 -2.194125 -1.519562 68 1 0 -8.674128 -1.983331 0.052792 69 1 0 -5.274998 -3.468965 -0.076288 70 1 0 -6.280552 -2.463412 0.962893 71 1 0 -4.881518 -1.551391 -1.607055 72 1 0 -6.111575 -0.607982 -0.765438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0867751 0.0268552 0.0232858 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4965.5559200195 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08251840 A.U. after 12 cycles Convg = 0.9826D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010251508 RMS 0.001445103 Step number 26 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.01D-01 RLast= 5.00D-01 DXMaxT set to 5.00D-01 Eigenvalues --- -1.90117 0.00158 0.00229 0.00231 0.00235 Eigenvalues --- 0.00415 0.00481 0.00552 0.00723 0.00729 Eigenvalues --- 0.00769 0.01041 0.01211 0.01377 0.01416 Eigenvalues --- 0.01432 0.01435 0.01487 0.01525 0.01746 Eigenvalues --- 0.01825 0.01881 0.01982 0.02058 0.02073 Eigenvalues --- 0.02089 0.02138 0.02189 0.02216 0.02296 Eigenvalues --- 0.02349 0.02484 0.02711 0.02878 0.02931 Eigenvalues --- 0.03091 0.03445 0.03511 0.03553 0.03918 Eigenvalues --- 0.03950 0.03977 0.03979 0.04261 0.04345 Eigenvalues --- 0.04355 0.04438 0.04557 0.04589 0.04642 Eigenvalues --- 0.04648 0.04746 0.04770 0.04948 0.05106 Eigenvalues --- 0.05181 0.05264 0.05323 0.05352 0.05401 Eigenvalues --- 0.05506 0.05530 0.05561 0.05732 0.05762 Eigenvalues --- 0.06529 0.06596 0.06996 0.07087 0.07246 Eigenvalues --- 0.07586 0.07936 0.08118 0.08407 0.09111 Eigenvalues --- 0.09457 0.09617 0.10777 0.10796 0.11212 Eigenvalues --- 0.11351 0.12052 0.12109 0.12673 0.12904 Eigenvalues --- 0.12958 0.13718 0.14062 0.14288 0.15204 Eigenvalues --- 0.15390 0.15719 0.15815 0.15958 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16020 0.16061 Eigenvalues --- 0.16691 0.17187 0.17485 0.18590 0.18713 Eigenvalues --- 0.18808 0.19485 0.19604 0.20155 0.20869 Eigenvalues --- 0.21720 0.21890 0.21930 0.22065 0.22086 Eigenvalues --- 0.22285 0.22933 0.23290 0.23449 0.23765 Eigenvalues --- 0.24307 0.24560 0.24747 0.24884 0.24934 Eigenvalues --- 0.24968 0.24991 0.25011 0.25039 0.25065 Eigenvalues --- 0.25123 0.25169 0.25217 0.25240 0.25909 Eigenvalues --- 0.26478 0.26713 0.26900 0.27126 0.27171 Eigenvalues --- 0.27669 0.27791 0.27934 0.31858 0.34060 Eigenvalues --- 0.34132 0.34166 0.34207 0.34225 0.34258 Eigenvalues --- 0.34296 0.34298 0.34302 0.34336 0.34349 Eigenvalues --- 0.34364 0.34385 0.34422 0.34455 0.34464 Eigenvalues --- 0.34481 0.34530 0.34644 0.34757 0.35270 Eigenvalues --- 0.35430 0.35790 0.36944 0.37357 0.37703 Eigenvalues --- 0.38190 0.38290 0.38456 0.38694 0.41004 Eigenvalues --- 0.43343 0.43928 0.43935 0.43995 0.44012 Eigenvalues --- 0.45335 0.46470 0.47155 0.60071 0.60863 Eigenvalues --- 0.61181 0.62426 0.63869 0.65377 0.66130 Eigenvalues --- 0.66821 0.69602 0.71330 0.76648 0.76899 Eigenvalues --- 0.77617 0.80485 0.91366 0.92027 0.92265 Eigenvalues --- 0.92949 0.93380 0.93636 0.94124 0.94203 Eigenvalues --- 0.94275 0.94877 1.01034 1.19985 5.92786 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.901166 Eigenvector: 1 R1 0.00578 R2 0.00015 R3 0.00611 R4 0.08208 R5 0.05876 R6 -0.01185 R7 -0.02456 R8 0.06064 R9 -0.00286 R10 0.07691 R11 0.00980 R12 0.03147 R13 -0.01292 R14 0.00911 R15 -0.11030 R16 0.00106 R17 -0.00989 R18 -0.02736 R19 -0.01692 R20 0.00410 R21 -0.05370 R22 -0.00274 R23 -0.02335 R24 0.02942 R25 -0.01912 R26 0.00342 R27 0.02170 R28 -0.11511 R29 -0.03177 R30 0.01409 R31 0.00165 R32 -0.00643 R33 0.00599 R34 0.01074 R35 0.04625 R36 -0.01137 R37 -0.02724 R38 -0.01599 R39 0.03510 R40 -0.02348 R41 -0.00243 R42 0.00673 R43 -0.00501 R44 0.05481 R45 -0.01102 R46 -0.00954 R47 -0.03215 R48 0.01394 R49 -0.07819 R50 -0.00423 R51 -0.04905 R52 -0.00459 R53 -0.01878 R54 -0.01293 R55 0.00316 R56 -0.00667 R57 0.00736 R58 -0.00226 R59 -0.01350 R60 -0.00900 R61 0.04158 R62 -0.01104 R63 0.00077 R64 -0.00211 R65 0.03133 R66 0.00190 R67 -0.00239 R68 -0.03634 R69 0.00000 R70 -0.01013 R71 0.03884 A1 -0.00984 A2 0.01801 A3 -0.00843 A4 -0.16106 A5 -0.07571 A6 0.03450 A7 0.29390 A8 0.00745 A9 -0.08534 A10 -0.08644 A11 0.20362 A12 -0.10837 A13 -0.00017 A14 0.31592 A15 -0.08183 A16 -0.14396 A17 -0.19028 A18 0.02961 A19 0.05186 A20 -0.06507 A21 0.01130 A22 0.05046 A23 -0.00060 A24 0.00921 A25 -0.00555 A26 0.05913 A27 -0.03093 A28 -0.02802 A29 -0.01637 A30 -0.04215 A31 0.06027 A32 0.01614 A33 0.01389 A34 0.01088 A35 0.01101 A36 0.00232 A37 -0.05215 A38 -0.00911 A39 0.07253 A40 -0.06187 A41 -0.19569 A42 0.06273 A43 0.01442 A44 -0.00091 A45 0.11854 A46 -0.00061 A47 0.01023 A48 -0.06593 A49 0.09493 A50 -0.03947 A51 0.04952 A52 -0.03358 A53 0.00320 A54 0.02428 A55 -0.05549 A56 0.00913 A57 0.02266 A58 -0.01326 A59 -0.00937 A60 0.03894 A61 -0.01334 A62 -0.00319 A63 0.01901 A64 0.02060 A65 -0.01526 A66 0.00429 A67 -0.00426 A68 -0.01376 A69 0.00787 A70 0.01652 A71 -0.01219 A72 -0.00358 A73 -0.00884 A74 0.04379 A75 -0.05036 A76 0.00635 A77 -0.02031 A78 0.02949 A79 -0.03286 A80 -0.02339 A81 0.03053 A82 0.01620 A83 -0.02066 A84 0.01549 A85 0.00608 A86 0.00925 A87 -0.00875 A88 0.00065 A89 0.00336 A90 -0.01820 A91 0.01407 A92 -0.06379 A93 0.00613 A94 0.00834 A95 -0.01378 A96 -0.00580 A97 0.00042 A98 0.00439 A99 -0.02196 A100 -0.00127 A101 0.02195 A102 -0.00692 A103 -0.00384 A104 0.00919 A105 0.00249 A106 0.01431 A107 -0.00524 A108 -0.00473 A109 -0.00328 A110 -0.00542 A111 0.00388 A112 -0.02183 A113 0.00963 A114 0.01210 A115 0.00457 A116 -0.00427 A117 0.00069 A118 0.02674 A119 -0.04150 A120 0.01385 D1 0.08115 D2 -0.12543 D3 0.01439 D4 0.08670 D5 -0.11988 D6 0.01994 D7 -0.04097 D8 0.13623 D9 -0.06305 D10 0.11416 D11 -0.01475 D12 0.16246 D13 0.18572 D14 0.08702 D15 0.02477 D16 0.24268 D17 0.14397 D18 0.08172 D19 0.12338 D20 0.02467 D21 -0.03758 D22 -0.09413 D23 0.08025 D24 -0.03955 D25 -0.00721 D26 -0.03823 D27 -0.00576 D28 0.02658 D29 -0.00444 D30 0.02195 D31 0.05429 D32 0.02327 D33 0.01763 D34 0.02083 D35 -0.00491 D36 -0.00171 D37 -0.00695 D38 -0.00375 D39 0.02086 D40 0.00376 D41 0.02667 D42 0.00957 D43 0.01070 D44 -0.02100 D45 0.02772 D46 0.01173 D47 -0.01998 D48 0.02874 D49 0.05363 D50 0.10491 D51 0.08869 D52 0.13997 D53 0.03074 D54 0.08202 D55 0.06545 D56 -0.00906 D57 0.03915 D58 0.02787 D59 -0.04665 D60 0.00156 D61 0.05537 D62 -0.01915 D63 0.02906 D64 0.00220 D65 0.04192 D66 0.05611 D67 0.09583 D68 0.01485 D69 0.04886 D70 -0.01568 D71 0.00361 D72 0.08207 D73 0.04002 D74 0.04546 D75 0.06911 D76 0.02706 D77 0.03250 D78 0.00715 D79 0.01802 D80 0.01624 D81 0.02711 D82 0.01173 D83 0.02260 D84 -0.04708 D85 -0.03582 D86 0.00851 D87 0.00566 D88 0.00892 D89 -0.01003 D90 -0.01288 D91 -0.00962 D92 0.04129 D93 0.00578 D94 0.05729 D95 0.02178 D96 0.00982 D97 -0.03127 D98 0.01905 D99 -0.02204 D100 0.01870 D101 -0.02239 D102 0.02338 D103 -0.01816 D104 0.04567 D105 0.02294 D106 0.03976 D107 0.01060 D108 -0.01212 D109 0.00470 D110 0.06386 D111 0.05375 D112 0.05677 D113 0.04666 D114 0.03151 D115 0.02140 D116 0.01807 D117 0.01384 D118 0.00161 D119 -0.00296 D120 -0.00719 D121 -0.01942 D122 0.03054 D123 0.02631 D124 0.01408 D125 0.01489 D126 0.03931 D127 0.02568 D128 0.05010 D129 -0.02125 D130 -0.02407 D131 -0.01550 D132 -0.03803 D133 0.02871 D134 -0.03508 D135 0.03166 D136 -0.03309 D137 0.03364 D138 0.00466 D139 0.01050 D140 -0.00628 D141 -0.00044 D142 -0.00848 D143 -0.00264 D144 -0.00310 D145 -0.00490 D146 -0.00386 D147 0.00654 D148 0.00474 D149 0.00578 D150 0.00633 D151 0.00453 D152 0.00557 D153 -0.03266 D154 0.03316 D155 -0.00262 D156 -0.00549 D157 0.00798 D158 -0.00174 D159 -0.00461 D160 0.00885 D161 -0.00212 D162 -0.00500 D163 0.00847 D164 0.02174 D165 -0.00440 D166 0.02178 D167 -0.00436 D168 0.02095 D169 -0.00519 DIIS coeff's: 0.72001 0.11668 0.08661 0.04093 0.13308 DIIS coeff's: -0.16974 0.03543 -0.01992 0.12569 -0.09594 DIIS coeff's: 0.13136 -0.19383 0.10990 -0.00280 -0.01744 Cosine: 0.505 > 0.000 Length: 1.931 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.07084358 RMS(Int)= 0.00056877 Iteration 2 RMS(Cart)= 0.00192598 RMS(Int)= 0.00009732 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76680 -0.00036 0.00114 -0.00249 -0.00136 2.76544 R2 1.92437 0.00001 -0.00006 -0.00001 -0.00007 1.92430 R3 1.92323 0.00006 0.00014 -0.00018 -0.00004 1.92319 R4 2.88689 -0.00125 -0.00050 -0.00120 -0.00170 2.88519 R5 2.93215 -0.00100 -0.00217 0.00079 -0.00139 2.93076 R6 2.09790 0.00012 0.00062 -0.00047 0.00016 2.09805 R7 2.28959 0.00055 0.00063 -0.00031 0.00032 2.28992 R8 2.55695 0.00002 -0.00027 0.00115 0.00088 2.55784 R9 1.84521 -0.00050 0.00007 -0.00053 -0.00046 1.84474 R10 2.90987 -0.00016 -0.00097 0.00137 0.00040 2.91027 R11 2.06823 -0.00020 0.00036 -0.00088 -0.00052 2.06771 R12 2.06641 0.00032 0.00055 0.00013 0.00068 2.06709 R13 2.87964 0.00008 -0.00033 0.00075 0.00041 2.88006 R14 2.07219 0.00008 -0.00043 0.00079 0.00036 2.07255 R15 2.07224 0.00024 0.00048 -0.00059 -0.00011 2.07213 R16 2.32147 -0.00004 0.00028 -0.00018 0.00010 2.32157 R17 2.57917 -0.00005 0.00088 -0.00116 -0.00028 2.57889 R18 2.73578 0.00024 0.00134 -0.00102 0.00032 2.73610 R19 1.91801 0.00012 -0.00045 0.00082 0.00037 1.91838 R20 2.92501 0.00173 0.00048 -0.00035 0.00012 2.92513 R21 2.93668 0.00160 -0.00024 -0.00110 -0.00134 2.93534 R22 2.07709 -0.00010 0.00011 -0.00049 -0.00038 2.07671 R23 2.32045 0.00146 0.00069 0.00052 0.00121 2.32167 R24 2.56918 -0.00039 0.00125 -0.00137 -0.00012 2.56906 R25 3.50969 0.00104 0.00052 -0.00041 0.00012 3.50981 R26 2.05922 -0.00004 -0.00019 0.00006 -0.00013 2.05909 R27 2.06561 -0.00005 -0.00015 0.00015 -0.00001 2.06560 R28 3.93385 0.00201 0.00076 -0.00038 0.00038 3.93424 R29 2.74081 0.00237 0.00188 -0.00082 0.00106 2.74187 R30 1.91848 -0.00080 0.00048 -0.00132 -0.00084 1.91764 R31 2.89106 -0.00085 -0.00079 -0.00007 -0.00086 2.89020 R32 2.06820 0.00010 0.00021 -0.00006 0.00015 2.06835 R33 2.06715 -0.00021 -0.00037 0.00008 -0.00029 2.06686 R34 2.28643 -0.00023 -0.00028 0.00054 0.00026 2.28669 R35 2.53588 -0.00273 0.00086 -0.00250 -0.00164 2.53423 R36 1.87130 0.00106 0.00067 -0.00037 0.00030 1.87160 R37 2.73089 0.00020 0.00073 -0.00086 -0.00014 2.73075 R38 2.55006 -0.00057 -0.00020 -0.00012 -0.00032 2.54973 R39 1.93226 -0.00018 0.00009 -0.00041 -0.00032 1.93194 R40 2.88389 -0.00006 0.00001 -0.00005 -0.00004 2.88384 R41 2.07191 -0.00028 0.00022 -0.00083 -0.00061 2.07130 R42 2.06323 0.00028 -0.00024 0.00086 0.00062 2.06385 R43 2.28296 -0.00022 -0.00034 0.00032 -0.00002 2.28294 R44 2.55821 -0.00081 0.00050 -0.00084 -0.00034 2.55787 R45 1.84514 -0.00012 0.00008 -0.00017 -0.00008 1.84506 R46 2.33431 -0.00068 0.00011 -0.00052 -0.00041 2.33390 R47 2.94224 0.00095 0.00028 0.00158 0.00186 2.94409 R48 2.76584 0.00097 0.00047 -0.00053 -0.00006 2.76578 R49 2.88000 0.00108 0.00130 -0.00041 0.00089 2.88089 R50 2.07296 -0.00003 -0.00001 -0.00017 -0.00019 2.07277 R51 2.57459 0.00063 0.00033 -0.00012 0.00021 2.57480 R52 1.91145 -0.00010 -0.00007 0.00002 -0.00006 1.91139 R53 3.49311 -0.00139 0.00080 -0.00227 -0.00147 3.49164 R54 2.05832 -0.00056 -0.00038 -0.00003 -0.00040 2.05792 R55 2.06317 0.00010 0.00061 -0.00042 0.00019 2.06336 R56 2.89424 -0.00036 0.00045 -0.00099 -0.00054 2.89370 R57 2.75527 0.00045 0.00016 0.00064 0.00080 2.75606 R58 2.91985 -0.00014 -0.00068 0.00064 -0.00004 2.91981 R59 2.07388 0.00001 0.00027 -0.00046 -0.00018 2.07370 R60 2.28857 -0.00003 -0.00026 0.00034 0.00008 2.28865 R61 2.56188 -0.00098 0.00022 -0.00055 -0.00033 2.56155 R62 1.84504 0.00002 0.00011 -0.00006 0.00005 1.84510 R63 1.92534 0.00022 0.00024 -0.00001 0.00023 1.92557 R64 1.92844 0.00036 0.00028 0.00014 0.00042 1.92886 R65 2.89539 -0.00026 0.00017 -0.00086 -0.00069 2.89469 R66 2.06893 0.00012 0.00008 0.00014 0.00022 2.06916 R67 2.07091 0.00002 0.00002 -0.00004 -0.00003 2.07088 R68 2.87139 -0.00013 -0.00028 0.00028 -0.00000 2.87139 R69 2.07407 0.00004 -0.00023 0.00048 0.00025 2.07432 R70 2.07438 0.00001 -0.00020 0.00026 0.00006 2.07444 R71 2.33472 0.00004 0.00013 -0.00018 -0.00005 2.33467 A1 1.90221 0.00029 0.00148 -0.00038 0.00108 1.90329 A2 1.91391 -0.00030 -0.00013 -0.00078 -0.00092 1.91299 A3 1.88107 0.00008 0.00026 0.00072 0.00095 1.88202 A4 1.86803 0.00100 -0.00211 0.00320 0.00109 1.86912 A5 1.93194 0.00045 -0.00109 0.00079 -0.00027 1.93166 A6 1.96732 -0.00004 0.00222 0.00037 0.00258 1.96991 A7 2.02042 -0.00204 -0.00396 0.00003 -0.00393 2.01650 A8 1.79268 0.00025 0.00331 -0.00132 0.00194 1.79463 A9 1.88140 0.00033 0.00206 -0.00318 -0.00116 1.88024 A10 2.16285 0.00082 -0.00051 0.00221 0.00183 2.16467 A11 1.98557 -0.00251 -0.00379 -0.00156 -0.00523 1.98035 A12 2.13343 0.00165 0.00381 -0.00106 0.00288 2.13631 A13 1.85151 -0.00075 -0.00235 -0.00078 -0.00313 1.84838 A14 1.98408 -0.00118 0.00291 -0.00362 -0.00076 1.98332 A15 1.87745 0.00011 -0.00102 -0.00152 -0.00251 1.87494 A16 1.92972 0.00037 -0.00033 0.00001 -0.00044 1.92928 A17 1.89842 0.00079 -0.00225 0.00221 0.00000 1.89842 A18 1.90739 -0.00000 0.00191 -0.00046 0.00138 1.90877 A19 1.86241 -0.00001 -0.00145 0.00391 0.00248 1.86489 A20 1.92820 0.00087 -0.00064 0.00226 0.00161 1.92981 A21 1.91103 -0.00005 -0.00235 0.00312 0.00076 1.91179 A22 1.93233 -0.00052 0.00230 -0.00353 -0.00122 1.93111 A23 1.86233 -0.00022 0.00016 -0.00065 -0.00053 1.86180 A24 1.94703 -0.00021 -0.00108 0.00087 -0.00020 1.94683 A25 1.88074 0.00013 0.00156 -0.00198 -0.00041 1.88033 A26 2.13134 -0.00040 -0.00064 -0.00049 -0.00113 2.13021 A27 2.02059 -0.00009 -0.00075 0.00052 -0.00024 2.02036 A28 2.13022 0.00049 0.00136 0.00021 0.00157 2.13179 A29 2.12376 -0.00016 0.00074 -0.00027 0.00080 2.12456 A30 2.13054 0.00034 -0.00185 0.00304 0.00151 2.13206 A31 1.99570 -0.00016 -0.00056 -0.00151 -0.00172 1.99398 A32 1.85361 -0.00403 0.00182 -0.00175 0.00005 1.85367 A33 1.92033 -0.00334 -0.00009 -0.00148 -0.00160 1.91873 A34 1.90130 0.00169 -0.00146 -0.00043 -0.00189 1.89941 A35 1.98362 0.00971 0.00313 -0.00190 0.00123 1.98485 A36 1.91136 -0.00203 -0.00066 0.00110 0.00044 1.91180 A37 1.89224 -0.00218 -0.00278 0.00435 0.00157 1.89381 A38 2.10453 -0.00335 0.00057 0.00175 0.00225 2.10678 A39 2.02826 0.00535 -0.00432 -0.00271 -0.00711 2.02115 A40 2.14992 -0.00207 0.00372 0.00084 0.00448 2.15441 A41 1.93797 0.00263 0.00140 -0.00385 -0.00244 1.93553 A42 1.88650 -0.00402 -0.00363 0.00244 -0.00120 1.88530 A43 1.93660 0.00255 0.00041 0.00093 0.00134 1.93794 A44 1.87394 -0.00118 0.00130 -0.00224 -0.00092 1.87302 A45 1.90635 -0.00034 0.00008 0.00267 0.00275 1.90910 A46 1.92142 0.00021 0.00043 -0.00007 0.00035 1.92177 A47 1.80591 0.00477 -0.00215 0.00112 -0.00103 1.80489 A48 2.11783 -0.00123 0.00465 0.00436 0.00996 2.12779 A49 2.05878 -0.00083 -0.00711 -0.00276 -0.00888 2.04990 A50 2.05125 0.00264 0.00274 0.00144 0.00515 2.05640 A51 2.01975 0.00554 0.00040 -0.00182 -0.00143 2.01833 A52 1.92830 -0.00163 0.00041 0.00201 0.00242 1.93073 A53 1.87426 -0.00126 0.00042 -0.00102 -0.00061 1.87366 A54 1.86664 -0.00121 -0.00088 0.00101 0.00014 1.86678 A55 1.89194 -0.00219 0.00004 -0.00065 -0.00063 1.89131 A56 1.87835 0.00049 -0.00043 0.00058 0.00014 1.87849 A57 2.13792 -0.00076 0.00002 -0.00049 -0.00042 2.13750 A58 1.96100 0.00149 0.00187 -0.00235 -0.00043 1.96057 A59 2.18426 -0.00073 -0.00203 0.00284 0.00085 2.18511 A60 1.93933 -0.00130 0.00174 -0.00103 0.00071 1.94004 A61 2.13446 -0.00046 0.00056 -0.00141 -0.00086 2.13360 A62 2.09155 0.00039 0.00004 0.00103 0.00106 2.09260 A63 2.04387 0.00003 0.00032 -0.00222 -0.00191 2.04197 A64 2.02178 -0.00081 -0.00202 0.00040 -0.00162 2.02016 A65 1.91816 0.00036 0.00095 0.00068 0.00163 1.91980 A66 1.90113 0.00013 0.00015 -0.00103 -0.00089 1.90024 A67 1.86573 0.00023 -0.00027 0.00172 0.00145 1.86719 A68 1.87538 0.00019 0.00099 -0.00183 -0.00084 1.87453 A69 1.87618 -0.00006 0.00036 0.00002 0.00038 1.87656 A70 2.15022 0.00012 0.00104 -0.00103 0.00003 2.15025 A71 1.97563 -0.00009 -0.00093 0.00071 -0.00021 1.97542 A72 2.15716 -0.00004 -0.00015 0.00029 0.00015 2.15731 A73 1.84814 -0.00001 0.00022 -0.00050 -0.00029 1.84785 A74 2.15581 -0.00221 -0.00132 -0.00279 -0.00409 2.15172 A75 1.98332 0.00209 0.00042 -0.00009 0.00034 1.98367 A76 2.14403 0.00012 0.00078 0.00288 0.00367 2.14771 A77 1.94886 0.00056 0.00063 -0.00044 0.00020 1.94905 A78 1.90591 0.00039 0.00043 0.00027 0.00070 1.90661 A79 1.87209 0.00016 0.00055 -0.00019 0.00034 1.87242 A80 1.93564 -0.00102 0.00123 -0.00178 -0.00052 1.93512 A81 1.86698 0.00024 -0.00195 0.00173 -0.00022 1.86676 A82 1.93332 -0.00030 -0.00100 0.00049 -0.00050 1.93282 A83 2.14556 0.00234 0.00087 0.00065 0.00150 2.14706 A84 2.05346 -0.00119 -0.00053 -0.00055 -0.00111 2.05236 A85 2.07894 -0.00116 -0.00024 -0.00005 -0.00031 2.07863 A86 1.95484 -0.00236 -0.00069 0.00254 0.00187 1.95671 A87 1.90277 0.00083 0.00272 -0.00337 -0.00064 1.90213 A88 1.93205 0.00062 -0.00098 0.00183 0.00087 1.93292 A89 1.89927 0.00055 -0.00137 0.00076 -0.00061 1.89866 A90 1.89873 0.00064 0.00171 -0.00258 -0.00085 1.89788 A91 1.87418 -0.00018 -0.00152 0.00075 -0.00077 1.87341 A92 1.76039 0.01025 0.00398 -0.00331 0.00068 1.76107 A93 1.97112 -0.00047 -0.00153 -0.00134 -0.00285 1.96827 A94 1.90677 0.00010 0.00181 -0.00301 -0.00122 1.90556 A95 1.87041 0.00020 -0.00031 0.00331 0.00303 1.87344 A96 1.92896 0.00011 -0.00007 -0.00065 -0.00073 1.92823 A97 1.89217 0.00014 0.00003 0.00103 0.00108 1.89325 A98 1.89193 -0.00007 0.00005 0.00093 0.00096 1.89289 A99 2.18146 -0.00041 -0.00018 -0.00113 -0.00132 2.18015 A100 1.95408 0.00057 0.00056 0.00123 0.00178 1.95586 A101 2.14744 -0.00015 -0.00043 0.00012 -0.00032 2.14712 A102 1.85917 0.00006 0.00012 0.00001 0.00012 1.85929 A103 1.91119 0.00004 0.00053 0.00014 0.00067 1.91187 A104 1.88889 -0.00012 0.00078 -0.00093 -0.00015 1.88874 A105 1.83007 0.00020 0.00057 0.00173 0.00230 1.83237 A106 1.95156 -0.00036 -0.00000 -0.00107 -0.00108 1.95048 A107 1.90780 0.00015 0.00016 0.00023 0.00039 1.90819 A108 1.91045 0.00001 0.00085 -0.00140 -0.00055 1.90990 A109 1.92877 0.00006 -0.00094 0.00143 0.00049 1.92926 A110 1.89535 0.00024 0.00017 0.00067 0.00084 1.89619 A111 1.86793 -0.00009 -0.00023 0.00017 -0.00006 1.86787 A112 1.95831 0.00040 -0.00135 0.00231 0.00096 1.95927 A113 1.93326 -0.00000 -0.00016 0.00064 0.00048 1.93374 A114 1.89100 -0.00011 0.00067 -0.00095 -0.00028 1.89072 A115 1.93162 -0.00026 0.00076 -0.00192 -0.00115 1.93047 A116 1.87968 -0.00011 -0.00043 0.00016 -0.00027 1.87941 A117 1.86633 0.00006 0.00059 -0.00036 0.00023 1.86656 A118 2.02491 -0.00105 0.00040 -0.00179 -0.00147 2.02344 A119 2.11800 0.00158 0.00107 0.00050 0.00149 2.11950 A120 2.13954 -0.00051 -0.00121 0.00145 0.00016 2.13970 D1 -0.77794 -0.00070 -0.00612 0.00999 0.00388 -0.77407 D2 -2.99424 0.00086 0.00105 0.00718 0.00824 -2.98600 D3 1.18024 0.00015 -0.00232 0.01045 0.00814 1.18838 D4 -2.83329 -0.00079 -0.00716 0.00980 0.00263 -2.83066 D5 1.23360 0.00077 0.00002 0.00698 0.00699 1.24059 D6 -0.87510 0.00006 -0.00336 0.01025 0.00689 -0.86821 D7 0.50935 0.00014 0.02940 -0.04321 -0.01379 0.49557 D8 -2.68673 -0.00058 0.02835 -0.05187 -0.02352 -2.71025 D9 2.67230 0.00011 0.02365 -0.03964 -0.01600 2.65630 D10 -0.52378 -0.00061 0.02259 -0.04829 -0.02574 -0.54952 D11 -1.56573 -0.00035 0.02625 -0.04437 -0.01810 -1.58383 D12 1.52137 -0.00108 0.02520 -0.05303 -0.02783 1.49354 D13 -2.10900 -0.00076 -0.00917 0.02010 0.01095 -2.09805 D14 -0.00600 -0.00043 -0.01083 0.01957 0.00873 0.00273 D15 2.02138 -0.00018 -0.01335 0.02338 0.01002 2.03141 D16 2.04491 -0.00095 -0.00254 0.01516 0.01263 2.05754 D17 -2.13528 -0.00061 -0.00421 0.01463 0.01042 -2.12486 D18 -0.10789 -0.00036 -0.00673 0.01843 0.01171 -0.09619 D19 0.04996 -0.00032 -0.00573 0.01894 0.01321 0.06318 D20 2.15296 0.00002 -0.00740 0.01841 0.01100 2.16396 D21 -2.10284 0.00027 -0.00992 0.02222 0.01229 -2.09055 D22 -3.07729 0.00035 -0.00075 0.00484 0.00408 -3.07321 D23 0.01085 -0.00039 -0.00199 -0.00353 -0.00550 0.00534 D24 2.99180 0.00019 0.00239 0.00184 0.00422 2.99602 D25 0.94564 -0.00003 0.00409 -0.00058 0.00346 0.94910 D26 -1.12556 0.00017 0.00220 0.00206 0.00423 -1.12133 D27 0.90065 0.00025 0.00333 0.00455 0.00789 0.90854 D28 -1.14551 0.00004 0.00502 0.00212 0.00713 -1.13838 D29 3.06648 0.00023 0.00313 0.00477 0.00790 3.07438 D30 -1.12644 -0.00018 0.00521 -0.00110 0.00416 -1.12228 D31 3.11059 -0.00039 0.00690 -0.00352 0.00340 3.11398 D32 1.03939 -0.00019 0.00501 -0.00088 0.00417 1.04356 D33 -1.22397 -0.00000 -0.01361 0.03163 0.01803 -1.20595 D34 1.86970 0.00011 -0.01422 0.03728 0.02305 1.89275 D35 0.85201 0.00029 -0.01673 0.03623 0.01951 0.87152 D36 -2.33750 0.00040 -0.01735 0.04189 0.02453 -2.31297 D37 2.90186 0.00019 -0.01535 0.03393 0.01859 2.92044 D38 -0.28766 0.00030 -0.01597 0.03958 0.02361 -0.26405 D39 3.07450 -0.00021 -0.00063 -0.00323 -0.00395 3.07055 D40 0.22237 -0.00028 0.00206 -0.00838 -0.00624 0.21613 D41 -0.11498 -0.00012 -0.00133 0.00240 0.00100 -0.11398 D42 -2.96711 -0.00019 0.00137 -0.00275 -0.00129 -2.96840 D43 -2.77763 0.00369 0.00566 -0.00454 0.00108 -2.77655 D44 1.35166 -0.00363 0.00076 -0.00025 0.00049 1.35215 D45 -0.72044 -0.00002 0.00511 -0.00441 0.00066 -0.71977 D46 0.09525 0.00383 0.00271 0.00093 0.00367 0.09892 D47 -2.05864 -0.00348 -0.00219 0.00522 0.00308 -2.05556 D48 2.15245 0.00012 0.00216 0.00106 0.00325 2.15570 D49 -0.10042 0.00135 0.01180 -0.00405 0.00773 -0.09269 D50 3.00916 -0.00124 0.00537 -0.00824 -0.00288 3.00629 D51 2.01326 0.00028 0.01476 -0.00826 0.00652 2.01978 D52 -1.16033 -0.00231 0.00833 -0.01245 -0.00409 -1.16443 D53 -2.15093 0.00262 0.01288 -0.00315 0.00971 -2.14123 D54 0.95865 0.00003 0.00645 -0.00734 -0.00090 0.95775 D55 -2.72113 0.00236 0.01267 0.00135 0.01402 -2.70711 D56 -0.66998 -0.00000 0.01289 -0.00208 0.01080 -0.65917 D57 1.43839 -0.00077 0.01131 -0.00004 0.01128 1.44967 D58 1.48614 0.00345 0.00838 0.00588 0.01427 1.50041 D59 -2.74589 0.00109 0.00860 0.00245 0.01105 -2.73484 D60 -0.63752 0.00032 0.00703 0.00449 0.01152 -0.62600 D61 -0.64348 0.00115 0.00916 0.00258 0.01174 -0.63174 D62 1.40767 -0.00121 0.00938 -0.00085 0.00852 1.41619 D63 -2.76714 -0.00198 0.00781 0.00120 0.00900 -2.75815 D64 3.01695 0.00570 0.02152 0.01189 0.03335 3.05030 D65 0.23523 0.00335 0.01013 0.00215 0.01235 0.24758 D66 -0.15756 0.00301 0.01483 0.00760 0.02237 -0.13520 D67 -2.93928 0.00067 0.00344 -0.00214 0.00136 -2.93792 D68 -2.82797 -0.00768 0.00040 -0.00240 -0.00199 -2.82996 D69 1.39643 -0.00358 0.00323 -0.00185 0.00137 1.39780 D70 -0.68673 -0.00296 0.00192 -0.00196 -0.00004 -0.68677 D71 1.40627 0.00209 -0.01343 0.00516 -0.00827 1.39800 D72 -1.82967 0.00020 -0.00587 -0.00243 -0.00826 -1.83793 D73 2.32950 -0.00097 -0.00535 -0.00404 -0.00933 2.32017 D74 0.28565 0.00007 -0.00529 -0.00523 -0.01046 0.27518 D75 0.95354 0.00186 0.00368 0.00644 0.01006 0.96359 D76 -1.17048 0.00069 0.00420 0.00483 0.00899 -1.16149 D77 3.06885 0.00172 0.00426 0.00364 0.00785 3.07671 D78 -2.84184 -0.00015 0.00498 0.00066 0.00565 -2.83619 D79 0.29742 0.00096 0.00472 0.00203 0.00673 0.30415 D80 -0.68519 0.00057 0.00511 0.00282 0.00794 -0.67725 D81 2.45407 0.00169 0.00485 0.00419 0.00902 2.46310 D82 1.33555 -0.00057 0.00415 0.00370 0.00787 1.34342 D83 -1.80837 0.00054 0.00390 0.00507 0.00895 -1.79942 D84 -3.01967 -0.00185 0.00055 -0.01593 -0.01542 -3.03509 D85 0.11952 -0.00070 0.00018 -0.01452 -0.01430 0.10522 D86 1.75338 -0.00032 0.01106 -0.02677 -0.01571 1.73767 D87 -2.41354 -0.00031 0.00999 -0.02367 -0.01368 -2.42722 D88 -0.36229 -0.00011 0.01106 -0.02386 -0.01280 -0.37509 D89 -1.20854 -0.00003 0.00471 -0.00916 -0.00444 -1.21298 D90 0.90773 -0.00002 0.00365 -0.00606 -0.00241 0.90532 D91 2.95898 0.00018 0.00472 -0.00624 -0.00153 2.95745 D92 0.10644 0.00028 0.00180 0.00763 0.00942 0.11586 D93 -3.04208 0.00006 -0.00512 0.00677 0.00165 -3.04043 D94 3.07300 0.00004 0.00796 -0.00921 -0.00126 3.07174 D95 -0.07553 -0.00019 0.00103 -0.01008 -0.00902 -0.08455 D96 -3.05913 -0.00019 0.02849 -0.05687 -0.02840 -3.08753 D97 0.10207 -0.00017 0.02806 -0.05516 -0.02710 0.07498 D98 1.07993 -0.00028 0.02881 -0.05936 -0.03055 1.04938 D99 -2.04205 -0.00026 0.02839 -0.05765 -0.02925 -2.07130 D100 -0.92971 -0.00041 0.02807 -0.05935 -0.03129 -0.96100 D101 2.23149 -0.00039 0.02764 -0.05764 -0.02999 2.20150 D102 3.12050 0.00015 -0.00003 0.00300 0.00300 3.12350 D103 -0.00139 0.00017 -0.00040 0.00473 0.00431 0.00292 D104 1.10842 0.00091 -0.00396 0.01833 0.01440 1.12282 D105 -3.02777 0.00026 -0.00161 0.01597 0.01436 -3.01342 D106 -0.93170 0.00021 -0.00226 0.01660 0.01435 -0.91735 D107 -2.04005 0.00068 -0.01082 0.01744 0.00662 -2.03343 D108 0.10694 0.00003 -0.00848 0.01508 0.00658 0.11352 D109 2.20301 -0.00002 -0.00913 0.01571 0.00657 2.20959 D110 -1.43023 -0.00072 -0.00366 0.00682 0.00317 -1.42707 D111 1.82215 -0.00050 -0.00386 0.00619 0.00232 1.82447 D112 2.72298 -0.00089 -0.00554 0.00804 0.00250 2.72548 D113 -0.30783 -0.00066 -0.00574 0.00740 0.00165 -0.30618 D114 0.61298 -0.00008 -0.00386 0.00739 0.00355 0.61652 D115 -2.41783 0.00015 -0.00406 0.00676 0.00270 -2.41513 D116 3.07808 0.00007 -0.00801 -0.01065 -0.01865 3.05943 D117 0.97518 0.00034 -0.00769 -0.01097 -0.01865 0.95654 D118 -1.08271 -0.00031 -0.00692 -0.01090 -0.01782 -1.10053 D119 -1.05026 0.00036 -0.00606 -0.01221 -0.01827 -1.06853 D120 3.13003 0.00063 -0.00573 -0.01253 -0.01826 3.11177 D121 1.07214 -0.00002 -0.00497 -0.01246 -0.01744 1.05470 D122 1.02007 -0.00019 -0.00832 -0.01088 -0.01919 1.00088 D123 -1.08282 0.00008 -0.00799 -0.01119 -0.01919 -1.10201 D124 -3.14071 -0.00057 -0.00723 -0.01113 -0.01837 3.12410 D125 -3.07428 0.00003 0.00351 -0.00229 0.00126 -3.07302 D126 0.10747 -0.00040 0.00253 -0.00673 -0.00422 0.10325 D127 -0.04501 -0.00020 0.00371 -0.00167 0.00207 -0.04295 D128 3.13673 -0.00063 0.00273 -0.00611 -0.00341 3.13333 D129 3.08123 -0.00017 -0.02641 -0.00798 -0.03439 3.04684 D130 -1.09703 -0.00027 -0.02435 -0.01006 -0.03441 -1.13144 D131 0.93980 0.00017 -0.02596 -0.01018 -0.03614 0.90367 D132 -0.28671 0.00024 0.02473 -0.02607 -0.00136 -0.28808 D133 2.87583 -0.00001 0.02690 -0.03794 -0.01105 2.86478 D134 1.86761 0.00012 0.02490 -0.03006 -0.00517 1.86244 D135 -1.25303 -0.00013 0.02707 -0.04193 -0.01485 -1.26788 D136 -2.36926 0.00020 0.02571 -0.02873 -0.00300 -2.37226 D137 0.79329 -0.00004 0.02788 -0.04060 -0.01269 0.78060 D138 -1.14255 -0.00025 0.01322 -0.03577 -0.02254 -1.16509 D139 0.84301 -0.00006 0.01457 -0.03415 -0.01956 0.82345 D140 2.99863 -0.00012 0.01202 -0.03041 -0.01839 2.98024 D141 -1.29899 0.00007 0.01337 -0.02878 -0.01541 -1.31441 D142 0.92738 -0.00019 0.01200 -0.03178 -0.01979 0.90759 D143 2.91294 0.00001 0.01335 -0.03016 -0.01682 2.89612 D144 3.05458 0.00019 0.00232 0.00757 0.00989 3.06448 D145 0.91316 0.00025 0.00341 0.00631 0.00973 0.92289 D146 -1.12757 0.00026 0.00311 0.00678 0.00989 -1.11768 D147 -1.04950 -0.00026 0.00164 0.00331 0.00494 -1.04456 D148 3.09227 -0.00020 0.00273 0.00206 0.00478 3.09704 D149 1.05153 -0.00019 0.00243 0.00252 0.00494 1.05647 D150 1.02189 -0.00007 0.00166 0.00475 0.00642 1.02831 D151 -1.11952 -0.00001 0.00275 0.00350 0.00625 -1.11327 D152 3.12293 0.00000 0.00245 0.00396 0.00642 3.12934 D153 3.11028 -0.00001 0.00075 0.00004 0.00081 3.11109 D154 -0.01084 -0.00025 0.00293 -0.01155 -0.00865 -0.01948 D155 2.92485 0.00001 0.00117 -0.00011 0.00107 2.92592 D156 -1.19001 -0.00003 0.00106 -0.00043 0.00063 -1.18938 D157 0.85195 -0.00002 0.00209 -0.00108 0.00101 0.85296 D158 -1.22891 0.00000 0.00070 0.00046 0.00117 -1.22774 D159 0.93941 -0.00004 0.00059 0.00013 0.00073 0.94014 D160 2.98137 -0.00003 0.00162 -0.00051 0.00111 2.98248 D161 0.81502 0.00007 -0.00000 0.00187 0.00187 0.81689 D162 2.98335 0.00003 -0.00011 0.00154 0.00143 2.98478 D163 -1.25788 0.00004 0.00092 0.00090 0.00182 -1.25607 D164 2.62305 -0.00028 -0.01512 0.01659 0.00148 2.62453 D165 -0.55925 0.00021 -0.01398 0.02106 0.00706 -0.55218 D166 0.45381 -0.00037 -0.01449 0.01550 0.00102 0.45483 D167 -2.72848 0.00012 -0.01334 0.01997 0.00660 -2.72188 D168 -1.58058 -0.00024 -0.01538 0.01689 0.00153 -1.57905 D169 1.52031 0.00025 -0.01424 0.02136 0.00711 1.52742 Item Value Threshold Converged? Maximum Force 0.010252 0.002500 NO RMS Force 0.001445 0.001667 YES Maximum Displacement 0.282085 0.010000 NO RMS Displacement 0.070760 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.819155 -3.691820 0.852725 2 6 0 8.476497 -2.285420 1.067648 3 6 0 8.640585 -2.006524 2.559739 4 8 0 9.414944 -2.599104 3.279188 5 8 0 7.889429 -0.970235 3.000154 6 6 0 7.078211 -1.966142 0.477623 7 6 0 7.101282 -0.876336 -0.610282 8 6 0 5.738580 -0.762560 -1.283233 9 8 0 5.294881 -1.647393 -2.010878 10 7 0 5.021591 0.359585 -0.984745 11 6 0 3.750268 0.641633 -1.617635 12 6 0 3.517861 2.163939 -1.460768 13 8 0 4.293697 2.852528 -0.802500 14 6 0 2.635150 -0.230006 -0.977679 15 16 0 1.227486 -0.480171 -2.163220 16 7 0 2.450308 2.671847 -2.132015 17 6 0 2.043837 4.057481 -1.990560 18 6 0 0.789411 4.296616 -1.148905 19 8 0 0.163616 5.331268 -1.195102 20 8 0 0.483562 3.241958 -0.379105 21 7 0 -3.509756 1.714865 2.132593 22 6 0 -4.066030 2.901948 2.740515 23 6 0 -5.372034 3.407447 2.134138 24 8 0 -5.924691 4.417020 2.501268 25 8 0 -5.858075 2.597476 1.164676 26 6 0 -2.505830 1.769744 1.232800 27 8 0 -1.907187 2.811765 0.947926 28 6 0 -2.157209 0.389349 0.600209 29 7 0 -3.269989 -0.139749 -0.189643 30 6 0 -0.903111 0.530969 -0.254943 31 16 0 -0.336909 -1.091792 -0.933208 32 6 0 -7.269421 -3.000991 -0.919892 33 6 0 -7.847013 -4.319538 -0.397748 34 8 0 -8.873371 -4.423691 0.236688 35 8 0 -7.064285 -5.379589 -0.715616 36 7 0 -8.246008 -1.917781 -0.920459 37 6 0 -6.035910 -2.616301 -0.072669 38 6 0 -5.345452 -1.360185 -0.612912 39 6 0 -4.326507 -0.798185 0.364175 40 8 0 -4.456615 -0.892542 1.589128 41 1 0 9.666194 -3.910915 1.373732 42 1 0 9.010751 -3.849656 -0.134245 43 1 0 9.205997 -1.588042 0.604907 44 1 0 8.124519 -0.849819 3.939938 45 1 0 6.687629 -2.890612 0.041692 46 1 0 6.384932 -1.672043 1.270966 47 1 0 7.816707 -1.154993 -1.393461 48 1 0 7.423880 0.083391 -0.189314 49 1 0 5.435911 1.154839 -0.508861 50 1 0 3.821460 0.388751 -2.684720 51 1 0 3.056364 -1.211632 -0.762584 52 1 0 2.258733 0.226968 -0.058830 53 1 0 1.768791 2.012934 -2.494135 54 1 0 1.860841 4.507590 -2.971324 55 1 0 2.876335 4.596152 -1.529000 56 1 0 -0.381749 3.376148 0.083649 57 1 0 -3.980160 0.814638 2.248725 58 1 0 -4.255183 2.724221 3.805428 59 1 0 -3.336741 3.711564 2.666787 60 1 0 -6.692520 3.007957 0.867204 61 1 0 -1.987656 -0.313565 1.424994 62 1 0 -3.194606 -0.090250 -1.197079 63 1 0 -0.105333 0.954267 0.353576 64 1 0 -1.077252 1.217108 -1.086264 65 1 0 -6.941268 -3.173889 -1.952658 66 1 0 -7.489194 -6.166221 -0.323204 67 1 0 -8.977842 -2.119023 -1.600325 68 1 0 -8.719441 -1.914518 -0.016195 69 1 0 -5.336519 -3.458405 -0.047563 70 1 0 -6.347946 -2.427540 0.960732 71 1 0 -4.878276 -1.560201 -1.585871 72 1 0 -6.109899 -0.589722 -0.777383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0878161 0.0265793 0.0231524 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4959.6484043913 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08289884 A.U. after 12 cycles Convg = 0.5364D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002388256 RMS 0.000417354 Step number 27 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.72D-01 DXMaxT set to 5.15D-01 Eigenvalues --- -1.91957 0.00155 0.00230 0.00231 0.00234 Eigenvalues --- 0.00381 0.00478 0.00561 0.00715 0.00726 Eigenvalues --- 0.00765 0.00974 0.01085 0.01374 0.01420 Eigenvalues --- 0.01432 0.01435 0.01486 0.01525 0.01745 Eigenvalues --- 0.01826 0.01885 0.02002 0.02048 0.02077 Eigenvalues --- 0.02087 0.02117 0.02168 0.02214 0.02299 Eigenvalues --- 0.02335 0.02479 0.02716 0.02881 0.02922 Eigenvalues --- 0.03069 0.03506 0.03515 0.03641 0.03881 Eigenvalues --- 0.03949 0.03977 0.03980 0.04260 0.04326 Eigenvalues --- 0.04350 0.04440 0.04535 0.04591 0.04627 Eigenvalues --- 0.04680 0.04771 0.04810 0.04952 0.05122 Eigenvalues --- 0.05127 0.05259 0.05330 0.05352 0.05412 Eigenvalues --- 0.05495 0.05528 0.05562 0.05739 0.05770 Eigenvalues --- 0.06521 0.06746 0.06994 0.07063 0.07246 Eigenvalues --- 0.07645 0.08105 0.08157 0.08364 0.08936 Eigenvalues --- 0.09418 0.09607 0.10766 0.10784 0.11200 Eigenvalues --- 0.11373 0.12044 0.12078 0.12683 0.12870 Eigenvalues --- 0.12935 0.13713 0.14043 0.14277 0.15153 Eigenvalues --- 0.15425 0.15765 0.15814 0.15958 0.15991 Eigenvalues --- 0.15998 0.16002 0.16004 0.16022 0.16143 Eigenvalues --- 0.16682 0.17124 0.17487 0.18565 0.18703 Eigenvalues --- 0.18762 0.19466 0.19603 0.20129 0.21050 Eigenvalues --- 0.21732 0.21870 0.21926 0.22031 0.22070 Eigenvalues --- 0.22289 0.22961 0.23250 0.23548 0.23778 Eigenvalues --- 0.24357 0.24671 0.24742 0.24844 0.24933 Eigenvalues --- 0.24937 0.24994 0.25002 0.25043 0.25092 Eigenvalues --- 0.25102 0.25174 0.25211 0.25465 0.25881 Eigenvalues --- 0.26502 0.26704 0.26898 0.27133 0.27152 Eigenvalues --- 0.27681 0.27791 0.28087 0.31288 0.34058 Eigenvalues --- 0.34131 0.34166 0.34208 0.34222 0.34257 Eigenvalues --- 0.34296 0.34298 0.34302 0.34328 0.34344 Eigenvalues --- 0.34360 0.34395 0.34422 0.34455 0.34464 Eigenvalues --- 0.34487 0.34532 0.34642 0.34751 0.35304 Eigenvalues --- 0.35421 0.35793 0.36879 0.37361 0.37683 Eigenvalues --- 0.38186 0.38290 0.38468 0.38678 0.43312 Eigenvalues --- 0.43637 0.43929 0.43935 0.43997 0.44019 Eigenvalues --- 0.45229 0.46470 0.47170 0.60068 0.60863 Eigenvalues --- 0.61186 0.62398 0.64071 0.65864 0.66148 Eigenvalues --- 0.66855 0.70570 0.72568 0.76650 0.76889 Eigenvalues --- 0.78425 0.80485 0.91468 0.91949 0.92262 Eigenvalues --- 0.93013 0.93385 0.93609 0.94127 0.94208 Eigenvalues --- 0.94285 0.95241 1.01220 1.29908 5.44257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.919568 Eigenvector: 1 R1 0.00556 R2 0.00014 R3 0.00594 R4 0.08370 R5 0.05922 R6 -0.01190 R7 -0.02503 R8 0.06000 R9 -0.00223 R10 0.07721 R11 0.00993 R12 0.03091 R13 -0.01305 R14 0.00900 R15 -0.11033 R16 0.00097 R17 -0.00976 R18 -0.02863 R19 -0.01706 R20 0.00313 R21 -0.05420 R22 -0.00272 R23 -0.02491 R24 0.03015 R25 -0.01991 R26 0.00349 R27 0.02186 R28 -0.11596 R29 -0.03316 R30 0.01498 R31 0.00211 R32 -0.00644 R33 0.00607 R34 0.01110 R35 0.04802 R36 -0.01137 R37 -0.02728 R38 -0.01638 R39 0.03521 R40 -0.02326 R41 -0.00180 R42 0.00624 R43 -0.00479 R44 0.05555 R45 -0.01075 R46 -0.00830 R47 -0.03297 R48 0.01263 R49 -0.07896 R50 -0.00424 R51 -0.04953 R52 -0.00428 R53 -0.01811 R54 -0.01268 R55 0.00270 R56 -0.00614 R57 0.00624 R58 -0.00212 R59 -0.01329 R60 -0.00907 R61 0.04300 R62 -0.01103 R63 0.00049 R64 -0.00264 R65 0.03147 R66 0.00159 R67 -0.00237 R68 -0.03595 R69 0.00000 R70 -0.01002 R71 0.03878 A1 -0.01052 A2 0.01791 A3 -0.00825 A4 -0.16178 A5 -0.07588 A6 0.03461 A7 0.29546 A8 0.00746 A9 -0.08540 A10 -0.08739 A11 0.20710 A12 -0.10936 A13 0.00059 A14 0.31562 A15 -0.08157 A16 -0.14391 A17 -0.18965 A18 0.02955 A19 0.05165 A20 -0.06613 A21 0.01166 A22 0.05066 A23 -0.00021 A24 0.00961 A25 -0.00574 A26 0.05953 A27 -0.03081 A28 -0.02856 A29 -0.01623 A30 -0.04208 A31 0.06002 A32 0.01800 A33 0.01531 A34 0.01004 A35 0.00569 A36 0.00366 A37 -0.05045 A38 -0.00729 A39 0.07082 A40 -0.06141 A41 -0.19470 A42 0.06445 A43 0.01263 A44 -0.00099 A45 0.11764 A46 -0.00071 A47 0.00597 A48 -0.06593 A49 0.09742 A50 -0.04181 A51 0.04638 A52 -0.03269 A53 0.00388 A54 0.02459 A55 -0.05389 A56 0.00888 A57 0.02265 A58 -0.01471 A59 -0.00792 A60 0.03939 A61 -0.01210 A62 -0.00350 A63 0.01833 A64 0.02202 A65 -0.01594 A66 0.00425 A67 -0.00461 A68 -0.01416 A69 0.00785 A70 0.01594 A71 -0.01178 A72 -0.00339 A73 -0.00883 A74 0.04574 A75 -0.05268 A76 0.00647 A77 -0.02085 A78 0.02916 A79 -0.03303 A80 -0.02199 A81 0.02995 A82 0.01639 A83 -0.02387 A84 0.01712 A85 0.00765 A86 0.01143 A87 -0.00984 A88 0.00045 A89 0.00270 A90 -0.01871 A91 0.01428 A92 -0.07177 A93 0.00724 A94 0.00793 A95 -0.01390 A96 -0.00622 A97 0.00015 A98 0.00450 A99 -0.02046 A100 -0.00246 A101 0.02225 A102 -0.00698 A103 -0.00366 A104 0.00937 A105 0.00196 A106 0.01454 A107 -0.00538 A108 -0.00467 A109 -0.00319 A110 -0.00577 A111 0.00399 A112 -0.02220 A113 0.00951 A114 0.01227 A115 0.00495 A116 -0.00425 A117 0.00061 A118 0.02803 A119 -0.04324 A120 0.01442 D1 0.08194 D2 -0.12626 D3 0.01406 D4 0.08771 D5 -0.12049 D6 0.01983 D7 -0.04047 D8 0.13517 D9 -0.06201 D10 0.11363 D11 -0.01333 D12 0.16231 D13 0.18519 D14 0.08646 D15 0.02453 D16 0.24226 D17 0.14354 D18 0.08160 D19 0.12278 D20 0.02406 D21 -0.03788 D22 -0.09323 D23 0.07982 D24 -0.03949 D25 -0.00710 D26 -0.03819 D27 -0.00607 D28 0.02633 D29 -0.00477 D30 0.02213 D31 0.05453 D32 0.02343 D33 0.01698 D34 0.02014 D35 -0.00555 D36 -0.00240 D37 -0.00738 D38 -0.00423 D39 0.02103 D40 0.00416 D41 0.02656 D42 0.00970 D43 0.00841 D44 -0.01878 D45 0.02751 D46 0.00939 D47 -0.01779 D48 0.02849 D49 0.05241 D50 0.10449 D51 0.08732 D52 0.13940 D53 0.02882 D54 0.08090 D55 0.06323 D56 -0.00916 D57 0.03903 D58 0.02580 D59 -0.04659 D60 0.00160 D61 0.05410 D62 -0.01829 D63 0.02990 D64 -0.00190 D65 0.03918 D66 0.05336 D67 0.09444 D68 0.01992 D69 0.05059 D70 -0.01345 D71 0.00199 D72 0.08201 D73 0.04099 D74 0.04587 D75 0.06649 D76 0.02546 D77 0.03034 D78 0.00744 D79 0.01659 D80 0.01584 D81 0.02498 D82 0.01199 D83 0.02113 D84 -0.04383 D85 -0.03437 D86 0.00923 D87 0.00645 D88 0.00928 D89 -0.00998 D90 -0.01276 D91 -0.00994 D92 0.04009 D93 0.00556 D94 0.05663 D95 0.02210 D96 0.00982 D97 -0.03035 D98 0.01921 D99 -0.02096 D100 0.01926 D101 -0.02091 D102 0.02242 D103 -0.01821 D104 0.04359 D105 0.02204 D106 0.03880 D107 0.00953 D108 -0.01202 D109 0.00474 D110 0.06441 D111 0.05416 D112 0.05713 D113 0.04688 D114 0.03122 D115 0.02097 D116 0.01757 D117 0.01351 D118 0.00182 D119 -0.00345 D120 -0.00751 D121 -0.01920 D122 0.03033 D123 0.02627 D124 0.01458 D125 0.01479 D126 0.03947 D127 0.02571 D128 0.05039 D129 -0.02038 D130 -0.02362 D131 -0.01542 D132 -0.03772 D133 0.02800 D134 -0.03492 D135 0.03080 D136 -0.03307 D137 0.03265 D138 0.00488 D139 0.01030 D140 -0.00597 D141 -0.00055 D142 -0.00790 D143 -0.00248 D144 -0.00329 D145 -0.00526 D146 -0.00431 D147 0.00715 D148 0.00518 D149 0.00613 D150 0.00643 D151 0.00446 D152 0.00541 D153 -0.03179 D154 0.03280 D155 -0.00272 D156 -0.00546 D157 0.00795 D158 -0.00180 D159 -0.00454 D160 0.00887 D161 -0.00222 D162 -0.00496 D163 0.00845 D164 0.02185 D165 -0.00441 D166 0.02201 D167 -0.00424 D168 0.02105 D169 -0.00520 Cosine: 0.495 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.88408 0.12341 0.09561 0.00957 -0.02988 DIIS coeff's: 0.02026 -0.12884 -0.01503 -0.03011 0.08721 DIIS coeff's: -0.01628 Cosine: 0.572 > 0.500 Length: 1.705 GDIIS step was calculated using 11 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.05575950 RMS(Int)= 0.00059459 Iteration 2 RMS(Cart)= 0.00118254 RMS(Int)= 0.00006631 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00006631 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76544 0.00001 0.00002 -0.00180 -0.00178 2.76366 R2 1.92430 0.00002 -0.00029 0.00008 -0.00021 1.92409 R3 1.92319 0.00007 -0.00038 0.00023 -0.00015 1.92304 R4 2.88519 -0.00066 -0.00122 -0.00226 -0.00347 2.88171 R5 2.93076 -0.00012 -0.00068 -0.00030 -0.00098 2.92978 R6 2.09805 0.00004 0.00079 -0.00052 0.00027 2.09832 R7 2.28992 -0.00007 -0.00030 0.00006 -0.00023 2.28968 R8 2.55784 -0.00004 0.00190 0.00051 0.00241 2.56025 R9 1.84474 -0.00016 -0.00008 -0.00082 -0.00090 1.84384 R10 2.91027 -0.00042 -0.00157 0.00045 -0.00112 2.90915 R11 2.06771 -0.00006 0.00051 -0.00079 -0.00028 2.06742 R12 2.06709 0.00003 0.00014 0.00081 0.00095 2.06804 R13 2.88006 0.00006 -0.00010 0.00042 0.00032 2.88038 R14 2.07255 0.00003 -0.00018 0.00074 0.00056 2.07311 R15 2.07213 0.00029 0.00053 -0.00071 -0.00018 2.07195 R16 2.32157 -0.00016 0.00060 -0.00046 0.00014 2.32171 R17 2.57889 -0.00024 -0.00007 -0.00121 -0.00128 2.57761 R18 2.73610 0.00048 0.00141 -0.00013 0.00128 2.73738 R19 1.91838 -0.00000 -0.00083 0.00032 -0.00051 1.91787 R20 2.92513 -0.00027 -0.00071 0.00038 -0.00033 2.92480 R21 2.93534 -0.00004 0.00002 -0.00119 -0.00117 2.93417 R22 2.07671 -0.00002 0.00049 -0.00096 -0.00047 2.07624 R23 2.32167 -0.00002 0.00008 0.00035 0.00043 2.32209 R24 2.56906 -0.00095 0.00052 -0.00132 -0.00080 2.56826 R25 3.50981 0.00026 0.00220 -0.00063 0.00157 3.51138 R26 2.05909 0.00001 -0.00040 0.00037 -0.00003 2.05906 R27 2.06560 -0.00012 -0.00059 0.00031 -0.00029 2.06532 R28 3.93424 0.00036 -0.00114 0.00085 -0.00029 3.93395 R29 2.74187 -0.00041 0.00024 -0.00050 -0.00026 2.74161 R30 1.91764 -0.00028 0.00069 -0.00164 -0.00095 1.91669 R31 2.89020 0.00015 -0.00039 -0.00032 -0.00071 2.88949 R32 2.06835 -0.00001 0.00017 -0.00019 -0.00002 2.06833 R33 2.06686 0.00003 -0.00000 0.00005 0.00005 2.06691 R34 2.28669 -0.00024 -0.00012 0.00027 0.00015 2.28684 R35 2.53423 -0.00006 0.00044 -0.00223 -0.00179 2.53244 R36 1.87160 -0.00091 0.00058 -0.00133 -0.00075 1.87085 R37 2.73075 0.00003 -0.00027 -0.00075 -0.00103 2.72973 R38 2.54973 0.00062 -0.00007 0.00037 0.00030 2.55003 R39 1.93194 -0.00006 0.00035 -0.00060 -0.00025 1.93169 R40 2.88384 0.00011 -0.00004 -0.00025 -0.00029 2.88355 R41 2.07130 -0.00025 -0.00005 -0.00138 -0.00144 2.06986 R42 2.06385 0.00015 0.00016 0.00103 0.00119 2.06504 R43 2.28294 -0.00003 -0.00026 0.00031 0.00005 2.28298 R44 2.55787 -0.00071 0.00136 -0.00153 -0.00017 2.55770 R45 1.84506 -0.00008 -0.00008 -0.00037 -0.00046 1.84460 R46 2.33390 -0.00066 0.00020 -0.00114 -0.00094 2.33295 R47 2.94409 0.00033 0.00047 0.00056 0.00103 2.94512 R48 2.76578 0.00058 -0.00008 -0.00064 -0.00072 2.76506 R49 2.88089 0.00014 0.00016 0.00107 0.00123 2.88213 R50 2.07277 0.00005 -0.00011 -0.00013 -0.00024 2.07253 R51 2.57480 0.00036 -0.00041 0.00004 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D81 2.46310 0.00013 0.00777 0.01265 0.02041 2.48351 D82 1.34342 0.00020 0.00577 0.01073 0.01651 1.35992 D83 -1.79942 0.00041 0.00784 0.01428 0.02211 -1.77732 D84 -3.03509 -0.00050 -0.00391 -0.01961 -0.02354 -3.05863 D85 0.10522 -0.00029 -0.00184 -0.01595 -0.01777 0.08745 D86 1.73767 -0.00032 -0.00077 -0.03224 -0.03302 1.70465 D87 -2.42722 -0.00031 0.00004 -0.02995 -0.02990 -2.45712 D88 -0.37509 -0.00024 -0.00029 -0.02847 -0.02877 -0.40385 D89 -1.21298 0.00002 -0.00400 -0.00672 -0.01072 -1.22370 D90 0.90532 0.00003 -0.00319 -0.00442 -0.00761 0.89772 D91 2.95745 0.00009 -0.00352 -0.00295 -0.00647 2.95098 D92 0.11586 0.00007 -0.00345 0.01811 0.01465 0.13051 D93 -3.04043 0.00021 -0.00320 0.01100 0.00780 -3.03263 D94 3.07174 -0.00028 -0.00025 -0.00663 -0.00687 3.06486 D95 -0.08455 -0.00014 0.00000 -0.01373 -0.01373 -0.09828 D96 -3.08753 -0.00006 -0.00253 -0.04976 -0.05229 -3.13982 D97 0.07498 -0.00029 -0.00539 -0.06577 -0.07116 0.00382 D98 1.04938 -0.00016 -0.00403 -0.05199 -0.05602 0.99336 D99 -2.07130 -0.00039 -0.00689 -0.06799 -0.07489 -2.14618 D100 -0.96100 -0.00023 -0.00290 -0.05391 -0.05681 -1.01781 D101 2.20150 -0.00045 -0.00576 -0.06992 -0.07568 2.12582 D102 3.12350 0.00025 0.00347 0.01420 0.01768 3.14118 D103 0.00292 0.00002 0.00061 -0.00187 -0.00127 0.00165 D104 1.12282 0.00053 0.00476 0.02781 0.03256 1.15538 D105 -3.01342 0.00011 0.00589 0.02431 0.03020 -2.98321 D106 -0.91735 -0.00006 0.00514 0.02621 0.03136 -0.88599 D107 -2.03343 0.00068 0.00500 0.02068 0.02567 -2.00776 D108 0.11352 0.00026 0.00613 0.01718 0.02331 0.13683 D109 2.20959 0.00009 0.00538 0.01908 0.02447 2.23405 D110 -1.42707 -0.00098 -0.00086 0.00243 0.00157 -1.42549 D111 1.82447 -0.00084 -0.00392 0.00026 -0.00367 1.82080 D112 2.72548 -0.00028 0.00269 0.00072 0.00341 2.72888 D113 -0.30618 -0.00014 -0.00038 -0.00146 -0.00184 -0.30801 D114 0.61652 -0.00007 -0.00002 0.00361 0.00359 0.62012 D115 -2.41513 0.00006 -0.00309 0.00144 -0.00165 -2.41678 D116 3.05943 0.00039 0.01274 -0.01076 0.00199 3.06142 D117 0.95654 -0.00004 0.01042 -0.01135 -0.00092 0.95561 D118 -1.10053 0.00012 0.01213 -0.01250 -0.00036 -1.10089 D119 -1.06853 0.00047 0.01199 -0.01335 -0.00136 -1.06989 D120 3.11177 0.00004 0.00967 -0.01394 -0.00427 3.10749 D121 1.05470 0.00020 0.01139 -0.01508 -0.00371 1.05099 D122 1.00088 0.00025 0.01368 -0.01451 -0.00083 1.00006 D123 -1.10201 -0.00018 0.01136 -0.01510 -0.00373 -1.10575 D124 3.12410 -0.00002 0.01307 -0.01625 -0.00317 3.12093 D125 -3.07302 -0.00014 0.00025 -0.00610 -0.00584 -3.07887 D126 0.10325 -0.00033 -0.00226 -0.00592 -0.00819 0.09506 D127 -0.04295 -0.00028 0.00338 -0.00394 -0.00056 -0.04350 D128 3.13333 -0.00047 0.00087 -0.00376 -0.00290 3.13043 D129 3.04684 0.00006 -0.02359 0.00801 -0.01558 3.03126 D130 -1.13144 0.00031 -0.02298 0.00858 -0.01438 -1.14582 D131 0.90367 0.00026 -0.02302 0.00905 -0.01399 0.88968 D132 -0.28808 -0.00013 0.00195 -0.02850 -0.02658 -0.31465 D133 2.86478 0.00018 0.00779 -0.01063 -0.00288 2.86190 D134 1.86244 -0.00005 0.00012 -0.03214 -0.03198 1.83047 D135 -1.26788 0.00026 0.00596 -0.01427 -0.00828 -1.27616 D136 -2.37226 -0.00008 0.00104 -0.03041 -0.02936 -2.40163 D137 0.78060 0.00023 0.00688 -0.01254 -0.00566 0.77493 D138 -1.16509 -0.00005 -0.01588 -0.02991 -0.04578 -1.21088 D139 0.82345 -0.00000 -0.01436 -0.02662 -0.04097 0.78248 D140 2.98024 -0.00003 -0.01271 -0.02525 -0.03796 2.94228 D141 -1.31441 0.00002 -0.01119 -0.02195 -0.03314 -1.34755 D142 0.90759 -0.00012 -0.01361 -0.02842 -0.04204 0.86554 D143 2.89612 -0.00007 -0.01209 -0.02513 -0.03723 2.85890 D144 3.06448 -0.00001 0.00193 -0.00236 -0.00044 3.06404 D145 0.92289 0.00006 0.00300 -0.00233 0.00067 0.92356 D146 -1.11768 0.00009 0.00294 -0.00157 0.00137 -1.11631 D147 -1.04456 -0.00022 -0.00053 -0.00787 -0.00840 -1.05296 D148 3.09704 -0.00016 0.00054 -0.00784 -0.00730 3.08974 D149 1.05647 -0.00013 0.00048 -0.00708 -0.00660 1.04988 D150 1.02831 -0.00004 -0.00002 -0.00419 -0.00421 1.02411 D151 -1.11327 0.00002 0.00105 -0.00416 -0.00310 -1.11637 D152 3.12934 0.00005 0.00099 -0.00339 -0.00240 3.12694 D153 3.11109 -0.00022 -0.00723 -0.01412 -0.02136 3.08973 D154 -0.01948 0.00009 -0.00151 0.00338 0.00188 -0.01761 D155 2.92592 0.00006 0.00392 0.00259 0.00651 2.93243 D156 -1.18938 0.00003 0.00302 0.00188 0.00489 -1.18449 D157 0.85296 -0.00004 0.00332 0.00112 0.00444 0.85740 D158 -1.22774 0.00003 0.00334 0.00210 0.00544 -1.22231 D159 0.94014 0.00001 0.00244 0.00138 0.00382 0.94396 D160 2.98248 -0.00006 0.00274 0.00063 0.00337 2.98585 D161 0.81689 0.00004 0.00269 0.00339 0.00609 0.82299 D162 2.98478 0.00002 0.00179 0.00268 0.00447 2.98925 D163 -1.25607 -0.00005 0.00210 0.00192 0.00402 -1.25205 D164 2.62453 -0.00013 -0.00303 0.01231 0.00928 2.63382 D165 -0.55218 0.00009 -0.00043 0.01211 0.01168 -0.54050 D166 0.45483 -0.00019 -0.00204 0.01150 0.00945 0.46428 D167 -2.72188 0.00003 0.00055 0.01130 0.01185 -2.71004 D168 -1.57905 -0.00013 -0.00261 0.01286 0.01026 -1.56879 D169 1.52742 0.00009 -0.00001 0.01266 0.01265 1.54007 Item Value Threshold Converged? Maximum Force 0.002388 0.002500 YES RMS Force 0.000417 0.001667 YES Maximum Displacement 0.318017 0.010000 NO RMS Displacement 0.055823 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 8.956729 -3.599319 0.775360 2 6 0 8.558412 -2.216381 1.035420 3 6 0 8.705869 -1.974904 2.533879 4 8 0 9.463343 -2.587507 3.254324 5 8 0 7.954762 -0.938604 2.978258 6 6 0 7.144876 -1.936677 0.463282 7 6 0 7.118955 -0.819881 -0.595971 8 6 0 5.748613 -0.737910 -1.258337 9 8 0 5.315063 -1.639780 -1.971159 10 7 0 5.017312 0.377650 -0.973294 11 6 0 3.738640 0.632485 -1.604469 12 6 0 3.482569 2.153209 -1.472861 13 8 0 4.253766 2.866565 -0.835424 14 6 0 2.641667 -0.249957 -0.949639 15 16 0 1.226033 -0.527357 -2.120846 16 7 0 2.396552 2.628173 -2.137715 17 6 0 1.973582 4.012212 -2.036035 18 6 0 0.721726 4.257589 -1.193035 19 8 0 0.071510 5.274972 -1.274260 20 8 0 0.450817 3.232122 -0.373939 21 7 0 -3.505619 1.713333 2.163178 22 6 0 -4.070943 2.906122 2.749925 23 6 0 -5.372584 3.397379 2.123193 24 8 0 -5.960321 4.381156 2.505634 25 8 0 -5.800127 2.619738 1.101243 26 6 0 -2.518729 1.764297 1.244277 27 8 0 -1.936236 2.808260 0.936138 28 6 0 -2.162562 0.376652 0.630695 29 7 0 -3.268100 -0.158749 -0.164352 30 6 0 -0.900654 0.509744 -0.215457 31 16 0 -0.330015 -1.120080 -0.871405 32 6 0 -7.275605 -2.995337 -0.932490 33 6 0 -7.872762 -4.301570 -0.403918 34 8 0 -8.896402 -4.382814 0.238377 35 8 0 -7.099021 -5.374534 -0.698900 36 7 0 -8.247261 -1.906590 -0.958414 37 6 0 -6.056725 -2.612266 -0.062833 38 6 0 -5.343097 -1.369858 -0.603447 39 6 0 -4.333027 -0.808687 0.382871 40 8 0 -4.476079 -0.898673 1.606812 41 1 0 9.803926 -3.808417 1.299984 42 1 0 9.163827 -3.716482 -0.214061 43 1 0 9.254182 -1.471470 0.595001 44 1 0 8.174590 -0.837113 3.923457 45 1 0 6.787613 -2.864691 0.007144 46 1 0 6.448438 -1.686995 1.269667 47 1 0 7.839286 -1.051820 -1.390215 48 1 0 7.409472 0.139961 -0.152733 49 1 0 5.419705 1.181579 -0.502349 50 1 0 3.811053 0.364932 -2.667631 51 1 0 3.078649 -1.224162 -0.732341 52 1 0 2.267755 0.207859 -0.030366 53 1 0 1.728416 1.948858 -2.485374 54 1 0 1.778969 4.431061 -3.028330 55 1 0 2.801609 4.574243 -1.594666 56 1 0 -0.402214 3.373997 0.108074 57 1 0 -3.969250 0.811870 2.294765 58 1 0 -4.267454 2.745895 3.815500 59 1 0 -3.343426 3.717328 2.667369 60 1 0 -6.628922 3.026851 0.784750 61 1 0 -2.000032 -0.318423 1.463332 62 1 0 -3.183096 -0.116183 -1.171127 63 1 0 -0.108888 0.942137 0.394918 64 1 0 -1.068482 1.185549 -1.056523 65 1 0 -6.929726 -3.180092 -1.956711 66 1 0 -7.527513 -6.148549 -0.286230 67 1 0 -8.946756 -2.089982 -1.676416 68 1 0 -8.760374 -1.916240 -0.075876 69 1 0 -5.365894 -3.460787 -0.013425 70 1 0 -6.389410 -2.409841 0.961365 71 1 0 -4.861184 -1.584790 -1.566124 72 1 0 -6.096407 -0.593341 -0.789285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0888670 0.0264161 0.0230729 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4960.7076426060 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08322087 A.U. after 11 cycles Convg = 0.9372D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003432956 RMS 0.000418848 Step number 28 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 3.00D-01 DXMaxT set to 7.28D-01 Eigenvalues --- -1.95351 0.00097 0.00227 0.00230 0.00235 Eigenvalues --- 0.00352 0.00439 0.00537 0.00691 0.00726 Eigenvalues --- 0.00753 0.00839 0.01061 0.01384 0.01425 Eigenvalues --- 0.01435 0.01448 0.01492 0.01525 0.01743 Eigenvalues --- 0.01826 0.01928 0.02009 0.02034 0.02067 Eigenvalues --- 0.02094 0.02138 0.02208 0.02266 0.02319 Eigenvalues --- 0.02322 0.02516 0.02722 0.02916 0.02980 Eigenvalues --- 0.03139 0.03513 0.03586 0.03640 0.03949 Eigenvalues --- 0.03964 0.03977 0.04018 0.04255 0.04311 Eigenvalues --- 0.04377 0.04452 0.04603 0.04639 0.04683 Eigenvalues --- 0.04767 0.04811 0.04888 0.04969 0.05116 Eigenvalues --- 0.05145 0.05304 0.05337 0.05344 0.05456 Eigenvalues --- 0.05504 0.05529 0.05561 0.05743 0.05805 Eigenvalues --- 0.06525 0.06746 0.07001 0.07057 0.07261 Eigenvalues --- 0.07652 0.08100 0.08142 0.08373 0.09206 Eigenvalues --- 0.09478 0.09660 0.10745 0.10768 0.11197 Eigenvalues --- 0.11370 0.12049 0.12222 0.12692 0.12916 Eigenvalues --- 0.12950 0.13712 0.14036 0.14280 0.15414 Eigenvalues --- 0.15452 0.15773 0.15892 0.15968 0.15988 Eigenvalues --- 0.15999 0.16002 0.16013 0.16025 0.16321 Eigenvalues --- 0.16815 0.17086 0.17650 0.18488 0.18690 Eigenvalues --- 0.18701 0.19519 0.19686 0.20169 0.21211 Eigenvalues --- 0.21794 0.21835 0.21923 0.22050 0.22156 Eigenvalues --- 0.22305 0.23083 0.23399 0.23543 0.23781 Eigenvalues --- 0.24382 0.24652 0.24758 0.24877 0.24932 Eigenvalues --- 0.24964 0.24994 0.25021 0.25060 0.25101 Eigenvalues --- 0.25103 0.25194 0.25235 0.25499 0.26136 Eigenvalues --- 0.26503 0.26722 0.26898 0.27133 0.27153 Eigenvalues --- 0.27776 0.27860 0.28501 0.33399 0.34098 Eigenvalues --- 0.34131 0.34186 0.34206 0.34232 0.34262 Eigenvalues --- 0.34297 0.34298 0.34303 0.34335 0.34358 Eigenvalues --- 0.34390 0.34417 0.34432 0.34455 0.34465 Eigenvalues --- 0.34514 0.34577 0.34639 0.34964 0.35301 Eigenvalues --- 0.35510 0.35867 0.37113 0.37506 0.37942 Eigenvalues --- 0.38210 0.38296 0.38527 0.38678 0.43310 Eigenvalues --- 0.43926 0.43935 0.43996 0.44005 0.45132 Eigenvalues --- 0.46113 0.46605 0.47522 0.60094 0.60863 Eigenvalues --- 0.61191 0.62370 0.64064 0.65892 0.66426 Eigenvalues --- 0.66818 0.70626 0.72873 0.76653 0.76903 Eigenvalues --- 0.78351 0.80576 0.91553 0.91808 0.92236 Eigenvalues --- 0.92952 0.93439 0.93607 0.94124 0.94201 Eigenvalues --- 0.94441 0.95352 1.01161 1.29961 5.44212 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 1.953511 Eigenvector: 1 R1 0.00505 R2 0.00013 R3 0.00609 R4 0.08121 R5 0.05757 R6 -0.01178 R7 -0.02476 R8 0.06157 R9 -0.00342 R10 0.07692 R11 0.00975 R12 0.03177 R13 -0.01293 R14 0.00925 R15 -0.11055 R16 0.00080 R17 -0.01058 R18 -0.02752 R19 -0.01725 R20 0.00445 R21 -0.05497 R22 -0.00300 R23 -0.02349 R24 0.02916 R25 -0.01854 R26 0.00347 R27 0.02181 R28 -0.11625 R29 -0.03100 R30 0.01363 R31 0.00272 R32 -0.00638 R33 0.00590 R34 0.01049 R35 0.04620 R36 -0.01172 R37 -0.02768 R38 -0.01611 R39 0.03494 R40 -0.02371 R41 -0.00266 R42 0.00701 R43 -0.00507 R44 0.05481 R45 -0.01134 R46 -0.00933 R47 -0.03168 R48 0.01428 R49 -0.08012 R50 -0.00420 R51 -0.04917 R52 -0.00477 R53 -0.02063 R54 -0.01317 R55 0.00315 R56 -0.00725 R57 0.00778 R58 -0.00219 R59 -0.01375 R60 -0.00907 R61 0.04154 R62 -0.01131 R63 0.00093 R64 -0.00194 R65 0.03118 R66 0.00205 R67 -0.00240 R68 -0.03652 R69 0.00010 R70 -0.01016 R71 0.03911 A1 -0.00984 A2 0.01777 A3 -0.00829 A4 -0.16005 A5 -0.07576 A6 0.03521 A7 0.29235 A8 0.00872 A9 -0.08447 A10 -0.08526 A11 0.20270 A12 -0.10688 A13 -0.00079 A14 0.31530 A15 -0.08200 A16 -0.14366 A17 -0.18906 A18 0.02998 A19 0.05205 A20 -0.06458 A21 0.01149 A22 0.04998 A23 -0.00060 A24 0.00908 A25 -0.00548 A26 0.05922 A27 -0.03082 A28 -0.02826 A29 -0.01717 A30 -0.04194 A31 0.06081 A32 0.01535 A33 0.01469 A34 0.01051 A35 0.01046 A36 0.00351 A37 -0.05255 A38 -0.01096 A39 0.07634 A40 -0.06351 A41 -0.19657 A42 0.06421 A43 0.01337 A44 -0.00216 A45 0.12026 A46 -0.00091 A47 0.01034 A48 -0.06771 A49 0.09746 A50 -0.03851 A51 0.05344 A52 -0.03486 A53 0.00233 A54 0.02373 A55 -0.05742 A56 0.00958 A57 0.02191 A58 -0.01132 A59 -0.01064 A60 0.03846 A61 -0.01351 A62 -0.00275 A63 0.01914 A64 0.02021 A65 -0.01508 A66 0.00440 A67 -0.00419 A68 -0.01361 A69 0.00780 A70 0.01619 A71 -0.01213 A72 -0.00399 A73 -0.00892 A74 0.04376 A75 -0.04761 A76 0.00316 A77 -0.01801 A78 0.02485 A79 -0.03095 A80 -0.02261 A81 0.02976 A82 0.01679 A83 -0.01841 A84 0.01443 A85 0.00482 A86 0.01423 A87 -0.01019 A88 -0.00024 A89 0.00278 A90 -0.02094 A91 0.01458 A92 -0.07480 A93 0.00584 A94 0.00827 A95 -0.01356 A96 -0.00569 A97 0.00052 A98 0.00439 A99 -0.02248 A100 -0.00131 A101 0.02165 A102 -0.00690 A103 -0.00372 A104 0.00916 A105 0.00258 A106 0.01404 A107 -0.00514 A108 -0.00476 A109 -0.00321 A110 -0.00523 A111 0.00382 A112 -0.02138 A113 0.00958 A114 0.01198 A115 0.00428 A116 -0.00432 A117 0.00073 A118 0.02572 A119 -0.04007 A120 0.01362 D1 0.08103 D2 -0.12501 D3 0.01453 D4 0.08649 D5 -0.11954 D6 0.02000 D7 -0.04130 D8 0.13433 D9 -0.06221 D10 0.11341 D11 -0.01508 D12 0.16054 D13 0.18459 D14 0.08596 D15 0.02449 D16 0.24143 D17 0.14280 D18 0.08133 D19 0.12303 D20 0.02439 D21 -0.03708 D22 -0.09315 D23 0.07947 D24 -0.03912 D25 -0.00704 D26 -0.03782 D27 -0.00566 D28 0.02642 D29 -0.00436 D30 0.02173 D31 0.05381 D32 0.02303 D33 0.01746 D34 0.02098 D35 -0.00475 D36 -0.00122 D37 -0.00678 D38 -0.00326 D39 0.02054 D40 0.00362 D41 0.02612 D42 0.00919 D43 0.01010 D44 -0.02107 D45 0.02781 D46 0.01166 D47 -0.01952 D48 0.02937 D49 0.05431 D50 0.10598 D51 0.08982 D52 0.14150 D53 0.03173 D54 0.08340 D55 0.06650 D56 -0.00844 D57 0.03968 D58 0.02950 D59 -0.04544 D60 0.00268 D61 0.05648 D62 -0.01846 D63 0.02966 D64 0.00359 D65 0.04100 D66 0.05829 D67 0.09570 D68 0.01857 D69 0.05132 D70 -0.01333 D71 0.00890 D72 0.08422 D73 0.04077 D74 0.04693 D75 0.06956 D76 0.02612 D77 0.03227 D78 0.00706 D79 0.01860 D80 0.01679 D81 0.02833 D82 0.01146 D83 0.02300 D84 -0.04940 D85 -0.03759 D86 0.00829 D87 0.00551 D88 0.00889 D89 -0.01023 D90 -0.01302 D91 -0.00964 D92 0.04131 D93 0.00610 D94 0.05693 D95 0.02172 D96 0.00965 D97 -0.03164 D98 0.01876 D99 -0.02253 D100 0.01842 D101 -0.02287 D102 0.02349 D103 -0.01803 D104 0.04692 D105 0.02347 D106 0.03954 D107 0.01229 D108 -0.01116 D109 0.00491 D110 0.06087 D111 0.05098 D112 0.05746 D113 0.04758 D114 0.03157 D115 0.02169 D116 0.01930 D117 0.01358 D118 0.00214 D119 -0.00150 D120 -0.00722 D121 -0.01867 D122 0.03188 D123 0.02617 D124 0.01472 D125 0.01469 D126 0.03883 D127 0.02524 D128 0.04937 D129 -0.02116 D130 -0.02296 D131 -0.01564 D132 -0.03799 D133 0.02891 D134 -0.03538 D135 0.03152 D136 -0.03323 D137 0.03367 D138 0.00418 D139 0.01022 D140 -0.00645 D141 -0.00042 D142 -0.00877 D143 -0.00273 D144 -0.00290 D145 -0.00467 D146 -0.00361 D147 0.00630 D148 0.00454 D149 0.00559 D150 0.00626 D151 0.00450 D152 0.00556 D153 -0.03335 D154 0.03321 D155 -0.00255 D156 -0.00550 D157 0.00792 D158 -0.00170 D159 -0.00465 D160 0.00877 D161 -0.00202 D162 -0.00497 D163 0.00845 D164 0.02142 D165 -0.00410 D166 0.02135 D167 -0.00416 D168 0.02064 D169 -0.00487 DIIS coeff's: 1.15652 0.39768 0.03020 -0.25822 -0.04969 DIIS coeff's: -0.14546 -0.00152 -0.16967 0.08599 -0.01087 DIIS coeff's: -0.02994 -0.09819 0.09373 -0.12099 0.06313 DIIS coeff's: -0.01540 0.07270 Cosine: 0.647 > 0.000 Length: 1.722 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.14009997 RMS(Int)= 0.00350056 Iteration 2 RMS(Cart)= 0.00746413 RMS(Int)= 0.00007780 Iteration 3 RMS(Cart)= 0.00002653 RMS(Int)= 0.00007664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76366 -0.00005 -0.00345 -0.00040 -0.00385 2.75981 R2 1.92409 0.00001 -0.00037 0.00001 -0.00036 1.92373 R3 1.92304 0.00001 -0.00075 0.00034 -0.00041 1.92263 R4 2.88171 0.00031 -0.00330 -0.00030 -0.00360 2.87811 R5 2.92978 0.00095 0.00129 0.00275 0.00404 2.93382 R6 2.09832 -0.00006 0.00038 0.00016 0.00053 2.09886 R7 2.28968 -0.00050 -0.00086 -0.00003 -0.00089 2.28879 R8 2.56025 -0.00034 0.00334 -0.00034 0.00300 2.56325 R9 1.84384 0.00030 -0.00073 0.00022 -0.00051 1.84333 R10 2.90915 -0.00032 -0.00095 -0.00070 -0.00165 2.90750 R11 2.06742 -0.00010 -0.00050 -0.00052 -0.00102 2.06640 R12 2.06804 -0.00032 0.00017 0.00023 0.00040 2.06844 R13 2.88038 0.00008 0.00070 0.00017 0.00087 2.88125 R14 2.07311 0.00004 0.00089 0.00032 0.00121 2.07431 R15 2.07195 0.00032 0.00008 -0.00003 0.00004 2.07199 R16 2.32171 -0.00008 0.00031 0.00001 0.00032 2.32203 R17 2.57761 0.00008 -0.00208 0.00023 -0.00185 2.57576 R18 2.73738 0.00001 -0.00009 0.00108 0.00099 2.73837 R19 1.91787 0.00010 -0.00030 0.00036 0.00007 1.91794 R20 2.92480 -0.00021 -0.00111 0.00104 -0.00007 2.92474 R21 2.93417 0.00084 -0.00139 0.00107 -0.00033 2.93384 R22 2.07624 0.00017 -0.00041 0.00021 -0.00020 2.07604 R23 2.32209 -0.00033 -0.00008 0.00051 0.00043 2.32252 R24 2.56826 -0.00099 -0.00071 -0.00091 -0.00162 2.56663 R25 3.51138 0.00000 0.00166 -0.00044 0.00123 3.51261 R26 2.05906 0.00000 -0.00007 -0.00007 -0.00014 2.05892 R27 2.06532 -0.00003 -0.00032 0.00009 -0.00023 2.06509 R28 3.93395 0.00093 -0.00167 0.00246 0.00079 3.93474 R29 2.74161 -0.00059 -0.00079 0.00044 -0.00035 2.74125 R30 1.91669 0.00012 -0.00068 -0.00024 -0.00092 1.91577 R31 2.88949 -0.00017 0.00035 0.00077 0.00112 2.89061 R32 2.06833 -0.00003 0.00002 -0.00018 -0.00016 2.06817 R33 2.06691 0.00008 0.00012 0.00006 0.00018 2.06709 R34 2.28684 -0.00001 0.00048 -0.00003 0.00045 2.28729 R35 2.53244 0.00005 -0.00303 -0.00043 -0.00346 2.52898 R36 1.87085 -0.00079 0.00068 -0.00014 0.00053 1.87139 R37 2.72973 0.00039 -0.00197 0.00082 -0.00115 2.72858 R38 2.55003 0.00097 -0.00062 0.00140 0.00078 2.55081 R39 1.93169 -0.00003 -0.00009 0.00011 0.00002 1.93170 R40 2.88355 0.00037 0.00003 0.00089 0.00093 2.88448 R41 2.06986 -0.00008 -0.00128 -0.00101 -0.00229 2.06758 R42 2.06504 -0.00005 0.00133 0.00046 0.00179 2.06683 R43 2.28298 0.00010 0.00032 -0.00001 0.00031 2.28330 R44 2.55770 -0.00081 0.00005 -0.00146 -0.00140 2.55630 R45 1.84460 0.00014 -0.00025 0.00022 -0.00003 1.84457 R46 2.33295 -0.00038 0.00028 -0.00050 -0.00022 2.33273 R47 2.94512 -0.00043 0.00170 -0.00136 0.00034 2.94546 R48 2.76506 0.00006 -0.00162 0.00100 -0.00062 2.76443 R49 2.88213 0.00043 -0.00105 0.00040 -0.00065 2.88147 R50 2.07253 0.00005 -0.00033 0.00023 -0.00009 2.07243 R51 2.57443 0.00037 -0.00066 0.00078 0.00011 2.57454 R52 1.91099 0.00001 -0.00002 -0.00011 -0.00013 1.91086 R53 3.49074 0.00068 -0.00271 0.00152 -0.00119 3.48955 R54 2.05834 0.00009 0.00104 -0.00062 0.00042 2.05876 R55 2.06341 0.00004 -0.00129 0.00090 -0.00039 2.06302 R56 2.89210 0.00021 -0.00191 -0.00008 -0.00198 2.89012 R57 2.75807 -0.00003 0.00091 0.00086 0.00177 2.75984 R58 2.92066 -0.00008 0.00219 -0.00030 0.00190 2.92256 R59 2.07250 0.00019 -0.00178 0.00030 -0.00148 2.07102 R60 2.28882 0.00019 0.00014 0.00019 0.00033 2.28915 R61 2.56122 -0.00103 0.00094 -0.00189 -0.00095 2.56027 R62 1.84478 0.00015 -0.00029 0.00037 0.00008 1.84487 R63 1.92572 -0.00019 -0.00019 -0.00010 -0.00029 1.92542 R64 1.92923 -0.00018 -0.00012 0.00017 0.00005 1.92928 R65 2.89388 -0.00018 -0.00151 -0.00089 -0.00239 2.89149 R66 2.06981 -0.00006 0.00046 0.00025 0.00071 2.07052 R67 2.07064 0.00000 -0.00043 0.00001 -0.00042 2.07022 R68 2.87088 0.00022 0.00003 0.00023 0.00025 2.87113 R69 2.07456 -0.00006 0.00046 -0.00021 0.00025 2.07481 R70 2.07439 0.00005 0.00047 0.00000 0.00047 2.07487 R71 2.33486 -0.00045 0.00028 -0.00042 -0.00013 2.33472 A1 1.90625 0.00016 0.00173 0.00320 0.00488 1.91113 A2 1.91473 0.00010 0.00263 0.00097 0.00355 1.91828 A3 1.88388 -0.00009 0.00251 0.00042 0.00284 1.88672 A4 1.87354 0.00050 0.00655 0.00219 0.00873 1.88227 A5 1.93189 0.00016 0.00148 0.00016 0.00169 1.93359 A6 1.97489 -0.00018 0.00172 0.00250 0.00421 1.97910 A7 2.00669 -0.00071 -0.00535 -0.00630 -0.01172 1.99497 A8 1.79561 -0.00014 -0.00123 0.00034 -0.00107 1.79454 A9 1.87958 0.00032 -0.00318 0.00110 -0.00217 1.87740 A10 2.17082 0.00059 0.00740 0.00382 0.01130 2.18212 A11 1.97123 0.00007 -0.00778 -0.00341 -0.01110 1.96013 A12 2.13920 -0.00067 -0.00042 0.00034 0.00001 2.13921 A13 1.84668 0.00050 -0.00016 0.00111 0.00095 1.84763 A14 1.98248 -0.00099 -0.00161 -0.00036 -0.00204 1.98044 A15 1.87398 0.00032 -0.00081 0.00040 -0.00037 1.87361 A16 1.92779 0.00062 0.00044 0.00041 0.00072 1.92851 A17 1.89968 0.00060 0.00064 0.00155 0.00223 1.90191 A18 1.90793 -0.00026 -0.00045 -0.00249 -0.00303 1.90490 A19 1.86809 -0.00023 0.00223 0.00065 0.00290 1.87099 A20 1.93174 0.00055 -0.00085 0.00455 0.00368 1.93542 A21 1.91105 -0.00004 -0.00043 -0.00024 -0.00068 1.91036 A22 1.93099 -0.00035 0.00143 -0.00261 -0.00117 1.92982 A23 1.86197 -0.00017 0.00016 -0.00116 -0.00105 1.86091 A24 1.94637 -0.00004 0.00150 -0.00032 0.00119 1.94756 A25 1.87945 0.00005 -0.00188 -0.00030 -0.00217 1.87729 A26 2.12928 0.00003 -0.00132 -0.00018 -0.00153 2.12775 A27 2.02104 0.00026 0.00147 0.00038 0.00182 2.02285 A28 2.13224 -0.00029 0.00013 -0.00013 -0.00003 2.13221 A29 2.12479 -0.00039 0.00264 -0.00224 -0.00008 2.12471 A30 2.13205 0.00026 0.00156 0.00152 0.00258 2.13462 A31 1.99635 0.00012 0.00132 0.00154 0.00238 1.99873 A32 1.85651 -0.00019 -0.00106 -0.00115 -0.00222 1.85429 A33 1.91760 -0.00015 -0.00248 0.00158 -0.00088 1.91672 A34 1.89717 -0.00004 -0.00072 -0.00104 -0.00176 1.89542 A35 1.98850 0.00016 0.00157 -0.00166 -0.00009 1.98841 A36 1.90970 -0.00017 0.00060 0.00115 0.00175 1.91145 A37 1.89258 0.00037 0.00188 0.00108 0.00299 1.89557 A38 2.10676 -0.00012 0.00028 -0.00067 -0.00043 2.10634 A39 2.01971 0.00017 -0.00026 -0.00095 -0.00125 2.01846 A40 2.15604 -0.00006 -0.00012 0.00164 0.00148 2.15752 A41 1.93614 0.00192 0.00062 0.00007 0.00071 1.93685 A42 1.88484 -0.00081 0.00028 -0.00041 -0.00013 1.88471 A43 1.93732 0.00005 -0.00007 -0.00100 -0.00106 1.93626 A44 1.87314 -0.00004 -0.00223 0.00234 0.00013 1.87327 A45 1.90928 -0.00114 -0.00024 0.00090 0.00067 1.90994 A46 1.92196 0.00003 0.00156 -0.00184 -0.00029 1.92167 A47 1.80664 0.00057 -0.00103 0.00307 0.00204 1.80868 A48 2.13185 -0.00063 0.00123 0.00101 0.00232 2.13417 A49 2.04880 0.00087 0.00066 -0.00082 -0.00014 2.04866 A50 2.06112 -0.00022 0.00039 0.00175 0.00227 2.06339 A51 2.01576 -0.00120 -0.00040 -0.00051 -0.00090 2.01485 A52 1.93197 0.00036 0.00035 -0.00014 0.00020 1.93217 A53 1.87316 0.00025 -0.00142 0.00037 -0.00105 1.87211 A54 1.86800 0.00013 0.00130 -0.00059 0.00071 1.86871 A55 1.89111 0.00061 -0.00036 0.00062 0.00025 1.89136 A56 1.87949 -0.00009 0.00060 0.00034 0.00093 1.88042 A57 2.13863 0.00039 -0.00015 0.00047 0.00032 2.13895 A58 1.96025 -0.00069 -0.00221 0.00146 -0.00075 1.95950 A59 2.18429 0.00030 0.00239 -0.00196 0.00043 2.18472 A60 1.94133 -0.00042 0.00210 0.00184 0.00394 1.94527 A61 2.13132 -0.00023 -0.00080 -0.00390 -0.00518 2.12614 A62 2.09256 -0.00007 0.00135 -0.00195 -0.00110 2.09146 A63 2.04056 0.00021 -0.00334 0.00028 -0.00354 2.03701 A64 2.01845 0.00039 0.00302 -0.00037 0.00263 2.02108 A65 1.92259 -0.00014 0.00175 0.00148 0.00319 1.92578 A66 1.89836 -0.00015 -0.00110 -0.00223 -0.00332 1.89504 A67 1.86881 -0.00002 0.00079 0.00136 0.00213 1.87094 A68 1.87327 -0.00017 -0.00312 -0.00127 -0.00438 1.86890 A69 1.87709 0.00007 -0.00176 0.00115 -0.00060 1.87649 A70 2.14974 -0.00002 -0.00332 0.00018 -0.00321 2.14653 A71 1.97644 0.00008 0.00328 -0.00001 0.00320 1.97964 A72 2.15701 -0.00005 0.00022 -0.00017 -0.00001 2.15700 A73 1.84772 -0.00003 -0.00162 -0.00008 -0.00170 1.84602 A74 2.14954 0.00050 -0.00155 0.00019 -0.00138 2.14815 A75 1.98407 -0.00032 -0.00013 0.00052 0.00036 1.98442 A76 2.14937 -0.00017 0.00173 -0.00050 0.00120 2.15057 A77 1.94663 -0.00048 -0.00190 -0.00238 -0.00428 1.94235 A78 1.90690 0.00075 -0.00383 0.00029 -0.00354 1.90336 A79 1.87472 -0.00004 0.00067 0.00228 0.00296 1.87767 A80 1.93438 -0.00005 0.00202 -0.00113 0.00084 1.93521 A81 1.86772 0.00006 0.00089 0.00130 0.00214 1.86987 A82 1.93252 -0.00025 0.00234 -0.00024 0.00209 1.93461 A83 2.14949 -0.00043 -0.00057 0.00131 0.00077 2.15026 A84 2.05109 0.00026 0.00027 -0.00047 -0.00018 2.05091 A85 2.07795 0.00018 0.00070 -0.00061 0.00012 2.07807 A86 1.95585 -0.00138 0.00372 0.00151 0.00523 1.96108 A87 1.90201 0.00044 -0.00489 0.00393 -0.00099 1.90102 A88 1.93284 0.00012 0.00110 -0.00302 -0.00191 1.93093 A89 1.90148 0.00037 0.00221 -0.00067 0.00153 1.90301 A90 1.89656 0.00071 -0.00286 -0.00002 -0.00286 1.89371 A91 1.87305 -0.00020 0.00064 -0.00186 -0.00123 1.87182 A92 1.76483 0.00343 -0.00663 0.00554 -0.00109 1.76374 A93 1.96390 0.00018 -0.00082 -0.00125 -0.00226 1.96165 A94 1.90173 -0.00007 -0.00985 -0.00062 -0.01052 1.89121 A95 1.87739 -0.00001 0.00774 0.00045 0.00823 1.88562 A96 1.92851 -0.00002 -0.00064 0.00063 -0.00019 1.92832 A97 1.89551 -0.00006 0.00248 0.00121 0.00367 1.89918 A98 1.89497 -0.00002 0.00175 -0.00040 0.00144 1.89641 A99 2.17751 0.00018 -0.00027 -0.00063 -0.00101 2.17650 A100 1.95818 -0.00008 -0.00022 0.00090 0.00058 1.95875 A101 2.14695 -0.00007 0.00045 0.00016 0.00051 2.14746 A102 1.85991 -0.00006 0.00001 0.00016 0.00017 1.86008 A103 1.91266 0.00001 0.00138 0.00026 0.00164 1.91431 A104 1.88830 -0.00018 -0.00136 -0.00156 -0.00292 1.88539 A105 1.83629 -0.00003 0.00253 0.00096 0.00349 1.83979 A106 1.94975 -0.00016 -0.00091 -0.00107 -0.00199 1.94777 A107 1.90793 0.00009 -0.00018 0.00080 0.00062 1.90855 A108 1.90953 0.00001 -0.00115 -0.00063 -0.00179 1.90774 A109 1.92892 0.00005 0.00096 -0.00019 0.00077 1.92969 A110 1.89820 0.00004 0.00110 0.00105 0.00214 1.90034 A111 1.86759 -0.00001 0.00022 0.00009 0.00031 1.86789 A112 1.96094 0.00011 0.00279 0.00123 0.00402 1.96496 A113 1.93403 -0.00007 0.00035 0.00040 0.00076 1.93479 A114 1.89007 -0.00008 -0.00092 -0.00083 -0.00176 1.88831 A115 1.92813 0.00002 -0.00315 -0.00045 -0.00360 1.92453 A116 1.88061 -0.00001 0.00153 -0.00053 0.00099 1.88160 A117 1.86637 0.00002 -0.00068 0.00008 -0.00060 1.86577 A118 2.02102 -0.00001 -0.00202 -0.00162 -0.00370 2.01732 A119 2.12135 -0.00004 0.00056 0.00113 0.00162 2.12297 A120 2.14034 0.00005 0.00170 0.00052 0.00216 2.14250 D1 -0.76147 -0.00011 0.02629 0.00115 0.02747 -0.73401 D2 -2.96430 0.00032 0.02756 0.00745 0.03501 -2.92929 D3 1.20732 -0.00008 0.02943 0.00416 0.03364 1.24096 D4 -2.82307 -0.00016 0.02083 -0.00182 0.01898 -2.80409 D5 1.25729 0.00027 0.02210 0.00447 0.02652 1.28381 D6 -0.85428 -0.00012 0.02397 0.00119 0.02515 -0.82912 D7 0.44523 -0.00026 -0.08412 -0.03481 -0.11890 0.32634 D8 -2.76188 -0.00056 -0.09309 -0.02218 -0.11525 -2.87713 D9 2.60294 -0.00015 -0.08080 -0.03723 -0.11809 2.48485 D10 -0.60417 -0.00046 -0.08978 -0.02460 -0.11444 -0.71861 D11 -1.64222 -0.00021 -0.08829 -0.03878 -0.12704 -1.76927 D12 1.43385 -0.00051 -0.09727 -0.02615 -0.12339 1.31046 D13 -2.09195 -0.00061 0.02253 0.01451 0.03706 -2.05489 D14 0.00923 -0.00026 0.02181 0.01651 0.03833 0.04756 D15 2.04038 -0.00002 0.02424 0.01774 0.04197 2.08235 D16 2.06482 -0.00088 0.01665 0.01610 0.03278 2.09760 D17 -2.11718 -0.00053 0.01593 0.01810 0.03406 -2.08313 D18 -0.08603 -0.00029 0.01836 0.01933 0.03770 -0.04834 D19 0.07519 -0.00052 0.02348 0.01847 0.04193 0.11711 D20 2.17637 -0.00016 0.02276 0.02047 0.04320 2.21957 D21 -2.07567 0.00007 0.02518 0.02170 0.04684 -2.02883 D22 -3.07280 0.00012 0.00772 -0.00740 0.00033 -3.07247 D23 0.00463 -0.00012 -0.00074 0.00512 0.00438 0.00901 D24 2.99691 0.00007 -0.00692 -0.00218 -0.00912 2.98779 D25 0.94908 -0.00003 -0.00623 -0.00332 -0.00961 0.93948 D26 -1.11973 0.00015 -0.00456 -0.00121 -0.00581 -1.12554 D27 0.91030 -0.00011 -0.00537 -0.00354 -0.00889 0.90141 D28 -1.13753 -0.00021 -0.00468 -0.00468 -0.00938 -1.14690 D29 3.07684 -0.00003 -0.00301 -0.00257 -0.00558 3.07127 D30 -1.12458 -0.00003 -0.00819 -0.00380 -0.01193 -1.13652 D31 3.11078 -0.00012 -0.00750 -0.00494 -0.01242 3.09836 D32 1.04196 0.00005 -0.00583 -0.00283 -0.00862 1.03334 D33 -1.16320 0.00016 0.06319 0.03361 0.09681 -1.06639 D34 1.94113 0.00013 0.06981 0.03560 0.10540 2.04653 D35 0.91454 0.00031 0.06224 0.03515 0.09739 1.01193 D36 -2.26431 0.00028 0.06885 0.03714 0.10598 -2.15833 D37 2.96227 0.00025 0.06087 0.03392 0.09479 3.05706 D38 -0.21658 0.00022 0.06749 0.03591 0.10338 -0.11320 D39 3.06549 -0.00011 -0.00162 -0.00350 -0.00516 3.06033 D40 0.19933 -0.00007 -0.02107 -0.00741 -0.02848 0.17085 D41 -0.11343 -0.00013 0.00493 -0.00151 0.00342 -0.11001 D42 -2.97959 -0.00009 -0.01451 -0.00542 -0.01990 -2.99949 D43 -2.77513 0.00011 -0.00492 0.00174 -0.00323 -2.77836 D44 1.34802 0.00013 -0.00469 0.00355 -0.00120 1.34682 D45 -0.72042 -0.00021 -0.00515 0.00194 -0.00326 -0.72368 D46 0.11090 0.00011 0.01300 0.00542 0.01847 0.12938 D47 -2.04914 0.00013 0.01323 0.00723 0.02050 -2.02863 D48 2.16561 -0.00021 0.01277 0.00562 0.01844 2.18405 D49 -0.08656 -0.00047 -0.00983 -0.00155 -0.01138 -0.09794 D50 3.01700 -0.00070 -0.01571 -0.00087 -0.01658 3.00043 D51 2.02869 -0.00070 -0.01270 -0.00138 -0.01409 2.01461 D52 -1.15093 -0.00093 -0.01858 -0.00071 -0.01929 -1.17021 D53 -2.13295 -0.00024 -0.00870 -0.00028 -0.00899 -2.14194 D54 0.97062 -0.00047 -0.01458 0.00040 -0.01419 0.95643 D55 -2.71438 -0.00062 -0.01352 0.00616 -0.00734 -2.72173 D56 -0.66623 -0.00007 -0.01564 0.00879 -0.00687 -0.67310 D57 1.44218 -0.00052 -0.01361 0.00565 -0.00795 1.43423 D58 1.48789 -0.00037 -0.01144 0.00761 -0.00382 1.48407 D59 -2.74714 0.00018 -0.01356 0.01023 -0.00334 -2.75049 D60 -0.63873 -0.00027 -0.01154 0.00710 -0.00443 -0.64316 D61 -0.64311 -0.00053 -0.01467 0.00646 -0.00821 -0.65132 D62 1.40504 0.00002 -0.01680 0.00908 -0.00773 1.39731 D63 -2.76974 -0.00043 -0.01477 0.00595 -0.00882 -2.77855 D64 3.06583 -0.00071 0.01185 0.00067 0.01234 3.07817 D65 0.23546 -0.00077 0.00176 -0.00674 -0.00479 0.23067 D66 -0.11499 -0.00095 0.00580 0.00131 0.00692 -0.10807 D67 -2.94536 -0.00101 -0.00429 -0.00610 -0.01021 -2.95556 D68 -2.81294 -0.00099 0.00537 0.00222 0.00761 -2.80533 D69 1.41496 -0.00106 0.00603 0.00128 0.00730 1.42226 D70 -0.67001 -0.00044 0.00559 0.00162 0.00721 -0.66281 D71 1.39672 -0.00007 0.00222 -0.01002 -0.00779 1.38892 D72 -1.85131 -0.00076 -0.00062 -0.01175 -0.01249 -1.86381 D73 2.30608 -0.00034 -0.00235 -0.01047 -0.01293 2.29315 D74 0.25950 -0.00057 -0.00241 -0.01102 -0.01354 0.24596 D75 0.97696 -0.00051 0.00899 -0.00473 0.00436 0.98133 D76 -1.14883 -0.00009 0.00725 -0.00345 0.00393 -1.14491 D77 3.08778 -0.00033 0.00719 -0.00400 0.00331 3.09109 D78 -2.82219 0.00038 0.00903 0.00631 0.01534 -2.80685 D79 0.32376 -0.00026 0.00257 0.01138 0.01394 0.33770 D80 -0.66244 0.00013 0.01022 0.00531 0.01553 -0.64691 D81 2.48351 -0.00051 0.00375 0.01038 0.01413 2.49764 D82 1.35992 0.00041 0.01140 0.00571 0.01711 1.37704 D83 -1.77732 -0.00024 0.00493 0.01078 0.01571 -1.76160 D84 -3.05863 0.00125 -0.01112 -0.00280 -0.01391 -3.07254 D85 0.08745 0.00059 -0.01776 0.00241 -0.01535 0.07211 D86 1.70465 -0.00042 -0.04153 -0.03093 -0.07248 1.63217 D87 -2.45712 -0.00027 -0.03695 -0.02823 -0.06519 -2.52231 D88 -0.40385 -0.00035 -0.03873 -0.02732 -0.06605 -0.46990 D89 -1.22370 0.00007 -0.02304 0.00027 -0.02278 -1.24648 D90 0.89772 0.00022 -0.01847 0.00296 -0.01549 0.88223 D91 2.95098 0.00014 -0.02024 0.00388 -0.01635 2.93463 D92 0.13051 -0.00029 0.00344 0.00919 0.01256 0.14307 D93 -3.03263 0.00030 0.00521 0.01979 0.02493 -3.00769 D94 3.06486 -0.00080 -0.01408 -0.02137 -0.03538 3.02948 D95 -0.09828 -0.00021 -0.01231 -0.01077 -0.02301 -0.12128 D96 -3.13982 -0.00034 -0.09860 -0.04037 -0.13900 3.00437 D97 0.00382 -0.00004 -0.10916 -0.03947 -0.14860 -0.14478 D98 0.99336 -0.00041 -0.10350 -0.04309 -0.14663 0.84673 D99 -2.14618 -0.00011 -0.11406 -0.04219 -0.15623 -2.30242 D100 -1.01781 -0.00040 -0.10036 -0.04446 -0.14485 -1.16266 D101 2.12582 -0.00011 -0.11092 -0.04356 -0.15445 1.97138 D102 3.14118 -0.00008 0.01130 0.00499 0.01638 -3.12563 D103 0.00165 0.00022 0.00090 0.00590 0.00671 0.00836 D104 1.15538 -0.00054 0.02231 0.00126 0.02355 1.17893 D105 -2.98321 -0.00042 0.02087 -0.00157 0.01932 -2.96389 D106 -0.88599 -0.00032 0.02191 -0.00036 0.02155 -0.86444 D107 -2.00776 0.00005 0.02407 0.01186 0.03591 -1.97185 D108 0.13683 0.00018 0.02263 0.00903 0.03168 0.16851 D109 2.23405 0.00028 0.02368 0.01024 0.03391 2.26796 D110 -1.42549 0.00013 0.00970 -0.00022 0.00948 -1.41601 D111 1.82080 0.00010 0.00405 -0.00284 0.00120 1.82200 D112 2.72888 -0.00046 0.01451 0.00187 0.01638 2.74526 D113 -0.30801 -0.00049 0.00885 -0.00076 0.00810 -0.29991 D114 0.62012 -0.00015 0.01000 0.00201 0.01199 0.63211 D115 -2.41678 -0.00018 0.00434 -0.00062 0.00371 -2.41306 D116 3.06142 0.00004 0.00233 0.00445 0.00678 3.06820 D117 0.95561 0.00017 0.00048 0.00168 0.00217 0.95778 D118 -1.10089 0.00008 0.00205 0.00333 0.00539 -1.09551 D119 -1.06989 -0.00009 -0.00133 0.00088 -0.00046 -1.07035 D120 3.10749 0.00004 -0.00317 -0.00189 -0.00507 3.10242 D121 1.05099 -0.00005 -0.00160 -0.00023 -0.00186 1.04913 D122 1.00006 -0.00021 0.00246 0.00163 0.00409 1.00415 D123 -1.10575 -0.00009 0.00061 -0.00115 -0.00052 -1.10626 D124 3.12093 -0.00018 0.00218 0.00051 0.00270 3.12363 D125 -3.07887 -0.00016 -0.00835 -0.00333 -0.01165 -3.09051 D126 0.09506 -0.00023 -0.00983 -0.00442 -0.01429 0.08078 D127 -0.04350 -0.00013 -0.00264 -0.00066 -0.00326 -0.04676 D128 3.13043 -0.00019 -0.00412 -0.00174 -0.00590 3.12453 D129 3.03126 0.00012 -0.05569 0.01024 -0.04548 2.98578 D130 -1.14582 0.00003 -0.05803 0.01568 -0.04232 -1.18814 D131 0.88968 0.00039 -0.05761 0.01308 -0.04452 0.84516 D132 -0.31465 0.00037 -0.07482 0.00361 -0.07126 -0.38591 D133 2.86190 -0.00028 -0.06422 -0.00978 -0.07403 2.78787 D134 1.83047 0.00041 -0.08364 0.00312 -0.08044 1.75002 D135 -1.27616 -0.00023 -0.07305 -0.01027 -0.08322 -1.35938 D136 -2.40163 0.00034 -0.08239 0.00257 -0.07989 -2.48151 D137 0.77493 -0.00031 -0.07180 -0.01082 -0.08266 0.69227 D138 -1.21088 0.00008 -0.07475 -0.00189 -0.07666 -1.28753 D139 0.78248 -0.00005 -0.07178 -0.00145 -0.07324 0.70924 D140 2.94228 0.00005 -0.06078 -0.00067 -0.06143 2.88085 D141 -1.34755 -0.00007 -0.05781 -0.00023 -0.05802 -1.40557 D142 0.86554 0.00013 -0.06404 -0.00130 -0.06535 0.80019 D143 2.85890 0.00001 -0.06107 -0.00086 -0.06194 2.79696 D144 3.06404 -0.00006 0.00921 -0.00294 0.00624 3.07028 D145 0.92356 -0.00007 0.00873 -0.00254 0.00616 0.92972 D146 -1.11631 -0.00011 0.00923 -0.00274 0.00645 -1.10986 D147 -1.05296 0.00011 0.00066 -0.00452 -0.00383 -1.05679 D148 3.08974 0.00010 0.00018 -0.00412 -0.00391 3.08583 D149 1.04988 0.00006 0.00067 -0.00433 -0.00362 1.04626 D150 1.02411 0.00001 0.00436 -0.00292 0.00144 1.02554 D151 -1.11637 -0.00001 0.00388 -0.00252 0.00135 -1.11502 D152 3.12694 -0.00004 0.00437 -0.00272 0.00165 3.12859 D153 3.08973 0.00043 -0.01995 0.00781 -0.01211 3.07762 D154 -0.01761 -0.00021 -0.00948 -0.00528 -0.01479 -0.03240 D155 2.93243 -0.00004 0.00288 0.00494 0.00782 2.94025 D156 -1.18449 0.00002 0.00109 0.00556 0.00665 -1.17784 D157 0.85740 -0.00005 -0.00009 0.00539 0.00530 0.86270 D158 -1.22231 -0.00001 0.00270 0.00509 0.00779 -1.21452 D159 0.94396 0.00005 0.00091 0.00571 0.00662 0.95058 D160 2.98585 -0.00001 -0.00027 0.00554 0.00527 2.99112 D161 0.82299 0.00003 0.00417 0.00571 0.00988 0.83287 D162 2.98925 0.00009 0.00238 0.00633 0.00871 2.99797 D163 -1.25205 0.00002 0.00120 0.00617 0.00737 -1.24468 D164 2.63382 -0.00004 0.03957 0.00654 0.04612 2.67994 D165 -0.54050 0.00002 0.04116 0.00765 0.04878 -0.49172 D166 0.46428 -0.00005 0.03942 0.00545 0.04490 0.50918 D167 -2.71004 0.00001 0.04102 0.00656 0.04756 -2.66248 D168 -1.56879 -0.00008 0.04106 0.00591 0.04700 -1.52179 D169 1.54007 -0.00001 0.04266 0.00702 0.04966 1.58973 Item Value Threshold Converged? Maximum Force 0.003433 0.002500 NO RMS Force 0.000419 0.001667 YES Maximum Displacement 0.741390 0.010000 NO RMS Displacement 0.141903 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.241221 -3.390936 0.515949 2 6 0 8.731558 -2.085290 0.926293 3 6 0 8.873256 -1.983400 2.439291 4 8 0 9.600880 -2.674486 3.117455 5 8 0 8.141218 -0.965887 2.957596 6 6 0 7.285591 -1.869294 0.403972 7 6 0 7.155995 -0.684115 -0.568546 8 6 0 5.773126 -0.655918 -1.210081 9 8 0 5.360320 -1.581685 -1.904636 10 7 0 5.012389 0.441626 -0.937065 11 6 0 3.719471 0.646677 -1.558487 12 6 0 3.420150 2.160956 -1.445571 13 8 0 4.170856 2.903466 -0.816585 14 6 0 2.658006 -0.257599 -0.875918 15 16 0 1.231598 -0.589536 -2.020598 16 7 0 2.325368 2.595856 -2.121614 17 6 0 1.868067 3.970784 -2.052957 18 6 0 0.598340 4.200772 -1.231548 19 8 0 -0.084414 5.192930 -1.351912 20 8 0 0.351846 3.193200 -0.385951 21 7 0 -3.526305 1.653177 2.225454 22 6 0 -4.117638 2.854741 2.765290 23 6 0 -5.369755 3.357481 2.051600 24 8 0 -6.046830 4.265547 2.472194 25 8 0 -5.637353 2.693977 0.903538 26 6 0 -2.533344 1.696967 1.312131 27 8 0 -1.964013 2.742412 0.985448 28 6 0 -2.165360 0.303123 0.719479 29 7 0 -3.253619 -0.229576 -0.100235 30 6 0 -0.883432 0.431673 -0.096107 31 16 0 -0.294335 -1.195631 -0.740116 32 6 0 -7.320466 -2.949623 -0.972681 33 6 0 -8.001265 -4.203019 -0.420838 34 8 0 -9.016754 -4.202208 0.239608 35 8 0 -7.315696 -5.332595 -0.720221 36 7 0 -8.239174 -1.819550 -1.081341 37 6 0 -6.132047 -2.594121 -0.049045 38 6 0 -5.334399 -1.405566 -0.589721 39 6 0 -4.342429 -0.859346 0.423205 40 8 0 -4.517020 -0.945383 1.643259 41 1 0 10.096547 -3.597977 1.027674 42 1 0 9.461781 -3.380239 -0.477211 43 1 0 9.349394 -1.236740 0.563220 44 1 0 8.349148 -0.946257 3.910423 45 1 0 6.984421 -2.785947 -0.110589 46 1 0 6.593732 -1.725053 1.239801 47 1 0 7.879077 -0.801240 -1.386063 48 1 0 7.383360 0.259446 -0.058443 49 1 0 5.388419 1.259073 -0.467527 50 1 0 3.791200 0.364701 -2.617851 51 1 0 3.125599 -1.216243 -0.653575 52 1 0 2.286939 0.201591 0.043678 53 1 0 1.681862 1.893306 -2.468138 54 1 0 1.677928 4.365861 -3.055721 55 1 0 2.676385 4.560024 -1.610305 56 1 0 -0.504591 3.324136 0.093692 57 1 0 -3.997785 0.754626 2.348886 58 1 0 -4.381214 2.709416 3.817189 59 1 0 -3.377235 3.658436 2.719477 60 1 0 -6.440689 3.110469 0.537524 61 1 0 -2.025714 -0.387726 1.559684 62 1 0 -3.141865 -0.194917 -1.104626 63 1 0 -0.107223 0.867226 0.532139 64 1 0 -1.031529 1.105888 -0.941872 65 1 0 -6.931252 -3.185852 -1.969571 66 1 0 -7.785773 -6.067892 -0.282668 67 1 0 -8.871049 -1.965331 -1.867228 68 1 0 -8.834326 -1.815371 -0.251836 69 1 0 -5.485701 -3.471472 0.064946 70 1 0 -6.510614 -2.342976 0.947832 71 1 0 -4.818547 -1.672413 -1.521473 72 1 0 -6.040916 -0.601684 -0.834973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0918329 0.0259524 0.0227979 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4960.2130704088 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08340264 A.U. after 13 cycles Convg = 0.3522D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010996002 RMS 0.000931992 Step number 29 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.31D-01 RLast= 6.44D-01 DXMaxT set to 7.28D-01 Eigenvalues --- -2.85072 0.00142 0.00225 0.00230 0.00235 Eigenvalues --- 0.00342 0.00442 0.00541 0.00693 0.00730 Eigenvalues --- 0.00754 0.00803 0.01067 0.01382 0.01427 Eigenvalues --- 0.01437 0.01450 0.01492 0.01526 0.01753 Eigenvalues --- 0.01831 0.01942 0.02007 0.02040 0.02078 Eigenvalues --- 0.02095 0.02159 0.02208 0.02288 0.02305 Eigenvalues --- 0.02371 0.02533 0.02728 0.02913 0.02981 Eigenvalues --- 0.03131 0.03525 0.03597 0.03643 0.03956 Eigenvalues --- 0.03966 0.03984 0.04017 0.04233 0.04248 Eigenvalues --- 0.04362 0.04448 0.04598 0.04685 0.04729 Eigenvalues --- 0.04766 0.04813 0.04869 0.04988 0.05117 Eigenvalues --- 0.05200 0.05300 0.05323 0.05340 0.05452 Eigenvalues --- 0.05498 0.05521 0.05567 0.05744 0.05800 Eigenvalues --- 0.06499 0.06737 0.07007 0.07019 0.07254 Eigenvalues --- 0.07655 0.08083 0.08148 0.08321 0.08934 Eigenvalues --- 0.09462 0.09659 0.10737 0.10788 0.11198 Eigenvalues --- 0.11396 0.12034 0.12265 0.12716 0.12856 Eigenvalues --- 0.12960 0.13739 0.14040 0.14288 0.15425 Eigenvalues --- 0.15497 0.15697 0.15895 0.15973 0.15987 Eigenvalues --- 0.16002 0.16003 0.16013 0.16032 0.16216 Eigenvalues --- 0.16752 0.16973 0.17599 0.18435 0.18639 Eigenvalues --- 0.18708 0.19489 0.19713 0.20205 0.21112 Eigenvalues --- 0.21744 0.21842 0.21921 0.22063 0.22155 Eigenvalues --- 0.22363 0.22965 0.23323 0.23527 0.23746 Eigenvalues --- 0.24385 0.24651 0.24780 0.24879 0.24962 Eigenvalues --- 0.24968 0.24999 0.25021 0.25088 0.25099 Eigenvalues --- 0.25120 0.25193 0.25258 0.25434 0.25851 Eigenvalues --- 0.26450 0.26720 0.26900 0.27131 0.27151 Eigenvalues --- 0.27749 0.27787 0.27888 0.32577 0.34096 Eigenvalues --- 0.34133 0.34179 0.34206 0.34230 0.34261 Eigenvalues --- 0.34296 0.34298 0.34303 0.34336 0.34358 Eigenvalues --- 0.34381 0.34390 0.34428 0.34456 0.34466 Eigenvalues --- 0.34486 0.34535 0.34639 0.34776 0.35303 Eigenvalues --- 0.35460 0.35805 0.37096 0.37319 0.37660 Eigenvalues --- 0.38194 0.38289 0.38507 0.38684 0.43290 Eigenvalues --- 0.43927 0.43935 0.43986 0.43997 0.45175 Eigenvalues --- 0.46454 0.46620 0.47351 0.60092 0.60864 Eigenvalues --- 0.61186 0.62393 0.64198 0.65822 0.66304 Eigenvalues --- 0.66819 0.70643 0.73092 0.76653 0.76900 Eigenvalues --- 0.78316 0.80588 0.91695 0.91764 0.92223 Eigenvalues --- 0.92967 0.93357 0.93576 0.94082 0.94189 Eigenvalues --- 0.94306 0.95416 1.01084 1.24009 5.47828 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.850715 Eigenvector: 1 R1 0.00461 R2 0.00035 R3 0.00617 R4 0.09207 R5 0.07685 R6 -0.01385 R7 -0.03659 R8 0.06448 R9 0.00072 R10 0.07611 R11 0.00944 R12 0.02731 R13 -0.01255 R14 0.01015 R15 -0.11230 R16 -0.00056 R17 -0.01248 R18 -0.02994 R19 -0.01809 R20 -0.00323 R21 -0.05172 R22 -0.00056 R23 -0.03630 R24 0.02029 R25 -0.02239 R26 0.00388 R27 0.02239 R28 -0.11671 R29 -0.04826 R30 0.01684 R31 0.00745 R32 -0.00801 R33 0.00869 R34 0.01231 R35 0.05594 R36 -0.02469 R37 -0.02703 R38 -0.00268 R39 0.03629 R40 -0.02036 R41 -0.00397 R42 0.00659 R43 -0.00305 R44 0.05000 R45 -0.01096 R46 -0.01261 R47 -0.04269 R48 0.01255 R49 -0.08537 R50 -0.00321 R51 -0.05069 R52 -0.00506 R53 -0.01038 R54 -0.00969 R55 0.00288 R56 -0.00499 R57 0.00746 R58 -0.00188 R59 -0.01324 R60 -0.00719 R61 0.03467 R62 -0.01104 R63 -0.00209 R64 -0.00527 R65 0.03084 R66 0.00160 R67 -0.00273 R68 -0.03478 R69 -0.00065 R70 -0.01015 R71 0.03674 A1 -0.00885 A2 0.02169 A3 -0.01040 A4 -0.15870 A5 -0.07775 A6 0.03460 A7 0.29575 A8 0.00565 A9 -0.08195 A10 -0.07921 A11 0.21947 A12 -0.13011 A13 0.01155 A14 0.31278 A15 -0.07942 A16 -0.13940 A17 -0.18710 A18 0.02591 A19 0.05087 A20 -0.06007 A21 0.01177 A22 0.04709 A23 -0.00250 A24 0.00914 A25 -0.00547 A26 0.06342 A27 -0.02804 A28 -0.03529 A29 -0.02309 A30 -0.04167 A31 0.06641 A32 0.02353 A33 0.02914 A34 0.00399 A35 -0.02281 A36 0.01092 A37 -0.04197 A38 -0.00473 A39 0.07191 A40 -0.06467 A41 -0.19266 A42 0.07487 A43 0.00448 A44 0.00153 A45 0.11351 A46 -0.00283 A47 0.00575 A48 -0.08049 A49 0.11957 A50 -0.04906 A51 0.02804 A52 -0.02848 A53 0.00772 A54 0.02900 A55 -0.04641 A56 0.00827 A57 0.02851 A58 -0.02077 A59 -0.00774 A60 0.03510 A61 -0.01782 A62 -0.00471 A63 0.02454 A64 0.02742 A65 -0.01801 A66 0.00189 A67 -0.00478 A68 -0.01630 A69 0.00910 A70 0.01528 A71 -0.01089 A72 -0.00466 A73 -0.00965 A74 0.06095 A75 -0.05597 A76 -0.00520 A77 -0.02422 A78 0.02761 A79 -0.03036 A80 -0.01992 A81 0.03018 A82 0.01618 A83 -0.03008 A84 0.02120 A85 0.00979 A86 0.01495 A87 -0.01008 A88 -0.00392 A89 0.00483 A90 -0.01996 A91 0.01447 A92 -0.08827 A93 0.00931 A94 0.00567 A95 -0.01374 A96 -0.00501 A97 -0.00098 A98 0.00450 A99 -0.02097 A100 -0.00304 A101 0.02223 A102 -0.00800 A103 -0.00443 A104 0.00673 A105 0.00223 A106 0.01416 A107 -0.00496 A108 -0.00522 A109 -0.00311 A110 -0.00538 A111 0.00403 A112 -0.02061 A113 0.00901 A114 0.01092 A115 0.00466 A116 -0.00382 A117 0.00068 A118 0.02841 A119 -0.04720 A120 0.01810 D1 0.08435 D2 -0.12578 D3 0.01320 D4 0.08939 D5 -0.12075 D6 0.01824 D7 -0.05028 D8 0.12852 D9 -0.06773 D10 0.11107 D11 -0.02136 D12 0.15745 D13 0.18034 D14 0.08454 D15 0.02493 D16 0.23332 D17 0.13751 D18 0.07790 D19 0.11794 D20 0.02214 D21 -0.03747 D22 -0.09414 D23 0.08124 D24 -0.03808 D25 -0.00647 D26 -0.03544 D27 -0.00836 D28 0.02324 D29 -0.00572 D30 0.02138 D31 0.05299 D32 0.02402 D33 0.02059 D34 0.02359 D35 0.00000 D36 0.00300 D37 -0.00315 D38 -0.00015 D39 0.01987 D40 0.00245 D41 0.02465 D42 0.00723 D43 -0.00188 D44 -0.00608 D45 0.02547 D46 0.00074 D47 -0.00346 D48 0.02808 D49 0.04447 D50 0.10499 D51 0.08339 D52 0.14391 D53 0.02134 D54 0.08186 D55 0.05135 D56 -0.01056 D57 0.03646 D58 0.01572 D59 -0.04620 D60 0.00082 D61 0.04815 D62 -0.01377 D63 0.03325 D64 -0.02728 D65 0.01802 D66 0.03701 D67 0.08231 D68 0.03917 D69 0.05481 D70 -0.00601 D71 0.00370 D72 0.07750 D73 0.04075 D74 0.04183 D75 0.05878 D76 0.02202 D77 0.02310 D78 0.01182 D79 0.01507 D80 0.01652 D81 0.01976 D82 0.01786 D83 0.02110 D84 -0.03366 D85 -0.03038 D86 0.00266 D87 0.00211 D88 0.00393 D89 -0.01008 D90 -0.01063 D91 -0.00881 D92 0.03817 D93 0.01122 D94 0.04659 D95 0.01964 D96 0.00472 D97 -0.03393 D98 0.01305 D99 -0.02560 D100 0.01279 D101 -0.02586 D102 0.02329 D103 -0.01552 D104 0.04032 D105 0.01813 D106 0.03550 D107 0.01372 D108 -0.00848 D109 0.00889 D110 0.06295 D111 0.05114 D112 0.05820 D113 0.04638 D114 0.03113 D115 0.01931 D116 0.02323 D117 0.01440 D118 0.00516 D119 -0.00160 D120 -0.01043 D121 -0.01967 D122 0.03371 D123 0.02488 D124 0.01564 D125 0.01226 D126 0.03729 D127 0.02481 D128 0.04983 D129 -0.02217 D130 -0.02189 D131 -0.01305 D132 -0.03537 D133 0.02522 D134 -0.03165 D135 0.02894 D136 -0.03074 D137 0.02985 D138 0.00473 D139 0.00871 D140 -0.00537 D141 -0.00139 D142 -0.00726 D143 -0.00329 D144 -0.00435 D145 -0.00645 D146 -0.00550 D147 0.00782 D148 0.00572 D149 0.00667 D150 0.00641 D151 0.00430 D152 0.00526 D153 -0.02930 D154 0.03103 D155 -0.00279 D156 -0.00511 D157 0.00727 D158 -0.00155 D159 -0.00386 D160 0.00851 D161 -0.00167 D162 -0.00399 D163 0.00838 D164 0.02247 D165 -0.00409 D166 0.02226 D167 -0.00431 D168 0.02110 D169 -0.00546 Cosine: 0.957 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67777 0.32223 Cosine: 0.957 > 0.500 Length: 1.047 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07817249 RMS(Int)= 0.00057437 Iteration 2 RMS(Cart)= 0.00207905 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75981 0.00009 0.00124 -0.00039 0.00085 2.76066 R2 1.92373 -0.00006 0.00012 -0.00014 -0.00002 1.92371 R3 1.92263 -0.00006 0.00013 -0.00013 0.00000 1.92263 R4 2.87811 0.00060 0.00116 0.00011 0.00127 2.87938 R5 2.93382 0.00079 -0.00130 0.00310 0.00179 2.93562 R6 2.09886 -0.00031 -0.00017 -0.00081 -0.00098 2.09787 R7 2.28879 -0.00043 0.00029 -0.00068 -0.00040 2.28839 R8 2.56325 -0.00055 -0.00097 0.00084 -0.00013 2.56312 R9 1.84333 0.00037 0.00016 0.00005 0.00022 1.84355 R10 2.90750 -0.00020 0.00053 -0.00058 -0.00004 2.90745 R11 2.06640 -0.00004 0.00033 -0.00025 0.00008 2.06649 R12 2.06844 -0.00033 -0.00013 -0.00042 -0.00055 2.06789 R13 2.88125 0.00003 -0.00028 0.00033 0.00005 2.88131 R14 2.07431 -0.00001 -0.00039 0.00033 -0.00006 2.07425 R15 2.07199 0.00024 -0.00001 0.00006 0.00005 2.07204 R16 2.32203 -0.00004 -0.00010 -0.00006 -0.00016 2.32186 R17 2.57576 0.00039 0.00060 0.00014 0.00073 2.57649 R18 2.73837 -0.00011 -0.00032 0.00041 0.00009 2.73847 R19 1.91794 -0.00004 -0.00002 -0.00005 -0.00007 1.91787 R20 2.92474 -0.00015 0.00002 0.00026 0.00028 2.92501 R21 2.93384 0.00156 0.00011 0.00010 0.00021 2.93405 R22 2.07604 0.00008 0.00006 0.00033 0.00040 2.07644 R23 2.32252 -0.00057 -0.00014 -0.00009 -0.00023 2.32229 R24 2.56663 -0.00123 0.00052 -0.00139 -0.00087 2.56577 R25 3.51261 0.00034 -0.00040 -0.00006 -0.00046 3.51215 R26 2.05892 0.00009 0.00005 0.00008 0.00012 2.05904 R27 2.06509 0.00002 0.00007 0.00023 0.00030 2.06539 R28 3.93474 0.00168 -0.00026 -0.00030 -0.00055 3.93419 R29 2.74125 -0.00083 0.00011 -0.00087 -0.00076 2.74049 R30 1.91577 0.00039 0.00030 -0.00014 0.00016 1.91593 R31 2.89061 -0.00128 -0.00036 0.00036 0.00000 2.89061 R32 2.06817 -0.00000 0.00005 -0.00009 -0.00003 2.06814 R33 2.06709 0.00007 -0.00006 0.00029 0.00024 2.06732 R34 2.28729 0.00022 -0.00014 -0.00017 -0.00031 2.28697 R35 2.52898 0.00060 0.00111 0.00072 0.00183 2.53082 R36 1.87139 -0.00089 -0.00017 -0.00151 -0.00168 1.86971 R37 2.72858 0.00090 0.00037 0.00138 0.00174 2.73033 R38 2.55081 0.00111 -0.00025 0.00239 0.00214 2.55295 R39 1.93170 0.00007 -0.00001 -0.00006 -0.00006 1.93164 R40 2.88448 0.00004 -0.00030 0.00008 -0.00022 2.88426 R41 2.06758 -0.00005 0.00074 -0.00083 -0.00009 2.06749 R42 2.06683 -0.00007 -0.00058 0.00040 -0.00018 2.06665 R43 2.28330 0.00025 -0.00010 0.00020 0.00010 2.28340 R44 2.55630 -0.00063 0.00045 -0.00066 -0.00021 2.55609 R45 1.84457 0.00018 0.00001 0.00002 0.00003 1.84460 R46 2.33273 -0.00101 0.00007 -0.00084 -0.00077 2.33197 R47 2.94546 -0.00024 -0.00011 -0.00115 -0.00126 2.94420 R48 2.76443 0.00003 0.00020 0.00044 0.00064 2.76507 R49 2.88147 0.00165 0.00021 -0.00065 -0.00044 2.88103 R50 2.07243 -0.00000 0.00003 -0.00011 -0.00008 2.07235 R51 2.57454 0.00021 -0.00004 0.00037 0.00033 2.57487 R52 1.91086 0.00006 0.00004 -0.00008 -0.00004 1.91082 R53 3.48955 0.00130 0.00038 0.00100 0.00138 3.49093 R54 2.05876 0.00028 -0.00014 0.00034 0.00021 2.05897 R55 2.06302 -0.00015 0.00013 -0.00012 0.00000 2.06302 R56 2.89012 0.00023 0.00064 0.00016 0.00080 2.89091 R57 2.75984 0.00008 -0.00057 0.00139 0.00082 2.76066 R58 2.92256 -0.00008 -0.00061 -0.00064 -0.00125 2.92131 R59 2.07102 0.00023 0.00048 0.00033 0.00080 2.07183 R60 2.28915 0.00017 -0.00011 0.00032 0.00022 2.28937 R61 2.56027 -0.00092 0.00031 -0.00136 -0.00106 2.55921 R62 1.84487 0.00023 -0.00003 0.00021 0.00019 1.84506 R63 1.92542 -0.00013 0.00009 -0.00028 -0.00018 1.92524 R64 1.92928 -0.00008 -0.00002 -0.00010 -0.00012 1.92916 R65 2.89149 0.00014 0.00077 0.00015 0.00092 2.89241 R66 2.07052 -0.00008 -0.00023 0.00002 -0.00021 2.07032 R67 2.07022 0.00001 0.00013 -0.00008 0.00005 2.07028 R68 2.87113 0.00026 -0.00008 0.00017 0.00009 2.87121 R69 2.07481 -0.00005 -0.00008 -0.00005 -0.00013 2.07468 R70 2.07487 0.00000 -0.00015 -0.00010 -0.00025 2.07461 R71 2.33472 -0.00041 0.00004 -0.00045 -0.00041 2.33432 A1 1.91113 0.00015 -0.00157 0.00214 0.00057 1.91170 A2 1.91828 0.00007 -0.00114 0.00118 0.00005 1.91832 A3 1.88672 -0.00011 -0.00091 -0.00023 -0.00113 1.88559 A4 1.88227 0.00007 -0.00281 0.00004 -0.00278 1.87950 A5 1.93359 0.00025 -0.00055 -0.00031 -0.00087 1.93272 A6 1.97910 -0.00013 -0.00136 0.00013 -0.00122 1.97788 A7 1.99497 -0.00048 0.00378 -0.00311 0.00067 1.99563 A8 1.79454 0.00015 0.00035 0.00322 0.00358 1.79812 A9 1.87740 0.00013 0.00070 0.00019 0.00089 1.87830 A10 2.18212 0.00004 -0.00364 0.00287 -0.00077 2.18135 A11 1.96013 0.00047 0.00358 -0.00053 0.00304 1.96317 A12 2.13921 -0.00053 -0.00000 -0.00202 -0.00203 2.13719 A13 1.84763 0.00040 -0.00031 0.00155 0.00125 1.84887 A14 1.98044 -0.00075 0.00066 -0.00058 0.00008 1.98051 A15 1.87361 0.00034 0.00012 0.00108 0.00120 1.87480 A16 1.92851 0.00043 -0.00023 0.00090 0.00067 1.92918 A17 1.90191 0.00040 -0.00072 0.00023 -0.00049 1.90142 A18 1.90490 -0.00013 0.00098 -0.00063 0.00035 1.90525 A19 1.87099 -0.00026 -0.00094 -0.00101 -0.00195 1.86904 A20 1.93542 0.00022 -0.00119 0.00247 0.00128 1.93671 A21 1.91036 -0.00004 0.00022 0.00025 0.00047 1.91083 A22 1.92982 -0.00009 0.00038 -0.00053 -0.00015 1.92967 A23 1.86091 0.00005 0.00034 -0.00008 0.00025 1.86117 A24 1.94756 -0.00012 -0.00038 -0.00103 -0.00141 1.94615 A25 1.87729 -0.00002 0.00070 -0.00115 -0.00045 1.87683 A26 2.12775 0.00038 0.00049 0.00120 0.00170 2.12945 A27 2.02285 -0.00007 -0.00059 -0.00012 -0.00071 2.02215 A28 2.13221 -0.00030 0.00001 -0.00091 -0.00090 2.13131 A29 2.12471 -0.00006 0.00003 -0.00106 -0.00102 2.12369 A30 2.13462 0.00014 -0.00083 -0.00016 -0.00097 2.13365 A31 1.99873 -0.00009 -0.00077 0.00123 0.00047 1.99920 A32 1.85429 -0.00089 0.00072 -0.00157 -0.00085 1.85344 A33 1.91672 -0.00062 0.00028 0.00012 0.00041 1.91712 A34 1.89542 0.00035 0.00057 -0.00085 -0.00029 1.89513 A35 1.98841 0.00190 0.00003 -0.00086 -0.00083 1.98758 A36 1.91145 -0.00043 -0.00056 0.00136 0.00080 1.91225 A37 1.89557 -0.00035 -0.00096 0.00171 0.00075 1.89632 A38 2.10634 -0.00037 0.00014 -0.00128 -0.00115 2.10519 A39 2.01846 0.00128 0.00040 0.00376 0.00416 2.02262 A40 2.15752 -0.00091 -0.00048 -0.00229 -0.00278 2.15474 A41 1.93685 0.00230 -0.00023 0.00271 0.00248 1.93932 A42 1.88471 -0.00192 0.00004 0.00038 0.00043 1.88513 A43 1.93626 0.00098 0.00034 -0.00114 -0.00080 1.93546 A44 1.87327 -0.00044 -0.00004 0.00014 0.00009 1.87337 A45 1.90994 -0.00107 -0.00021 -0.00093 -0.00115 1.90880 A46 1.92167 0.00010 0.00009 -0.00111 -0.00101 1.92065 A47 1.80868 0.00359 -0.00066 -0.00041 -0.00107 1.80762 A48 2.13417 -0.00168 -0.00075 -0.00278 -0.00356 2.13062 A49 2.04866 0.00130 0.00004 0.00731 0.00733 2.05599 A50 2.06339 0.00024 -0.00073 0.00137 0.00060 2.06399 A51 2.01485 -0.00296 0.00029 -0.00073 -0.00044 2.01441 A52 1.93217 0.00080 -0.00006 0.00111 0.00104 1.93321 A53 1.87211 0.00083 0.00034 -0.00105 -0.00072 1.87139 A54 1.86871 0.00115 -0.00023 0.00053 0.00030 1.86901 A55 1.89136 0.00058 -0.00008 -0.00037 -0.00045 1.89091 A56 1.88042 -0.00030 -0.00030 0.00059 0.00028 1.88071 A57 2.13895 0.00122 -0.00010 0.00142 0.00131 2.14027 A58 1.95950 -0.00269 0.00024 0.00015 0.00038 1.95989 A59 2.18472 0.00147 -0.00014 -0.00155 -0.00169 2.18303 A60 1.94527 0.00039 -0.00127 -0.00281 -0.00408 1.94119 A61 2.12614 0.00018 0.00167 -0.00275 -0.00097 2.12517 A62 2.09146 -0.00036 0.00035 -0.00226 -0.00180 2.08966 A63 2.03701 0.00015 0.00114 0.00001 0.00126 2.03827 A64 2.02108 0.00005 -0.00085 -0.00087 -0.00171 2.01937 A65 1.92578 0.00001 -0.00103 0.00063 -0.00040 1.92538 A66 1.89504 -0.00018 0.00107 -0.00216 -0.00109 1.89395 A67 1.87094 -0.00016 -0.00068 0.00052 -0.00016 1.87077 A68 1.86890 0.00014 0.00141 -0.00028 0.00113 1.87002 A69 1.87649 0.00015 0.00019 0.00244 0.00263 1.87912 A70 2.14653 0.00059 0.00103 0.00259 0.00363 2.15016 A71 1.97964 -0.00064 -0.00103 -0.00227 -0.00329 1.97634 A72 2.15700 0.00005 0.00000 -0.00035 -0.00034 2.15666 A73 1.84602 0.00024 0.00055 0.00061 0.00116 1.84718 A74 2.14815 -0.00003 0.00045 0.00230 0.00274 2.15090 A75 1.98442 -0.00090 -0.00011 0.00045 0.00033 1.98475 A76 2.15057 0.00093 -0.00039 -0.00276 -0.00315 2.14742 A77 1.94235 -0.00151 0.00138 -0.00039 0.00099 1.94334 A78 1.90336 0.00332 0.00114 -0.00006 0.00108 1.90445 A79 1.87767 -0.00064 -0.00095 0.00185 0.00089 1.87857 A80 1.93521 -0.00097 -0.00027 -0.00109 -0.00136 1.93386 A81 1.86987 0.00062 -0.00069 0.00029 -0.00040 1.86946 A82 1.93461 -0.00090 -0.00067 -0.00051 -0.00118 1.93343 A83 2.15026 -0.00030 -0.00025 -0.00008 -0.00032 2.14993 A84 2.05091 0.00017 0.00006 0.00058 0.00064 2.05155 A85 2.07807 0.00014 -0.00004 -0.00006 -0.00009 2.07798 A86 1.96108 -0.00500 -0.00168 -0.00319 -0.00488 1.95620 A87 1.90102 0.00125 0.00032 0.00153 0.00185 1.90286 A88 1.93093 0.00103 0.00061 -0.00106 -0.00045 1.93048 A89 1.90301 0.00175 -0.00049 0.00017 -0.00032 1.90269 A90 1.89371 0.00170 0.00092 0.00238 0.00329 1.89700 A91 1.87182 -0.00052 0.00040 0.00034 0.00073 1.87255 A92 1.76374 0.01100 0.00035 0.00196 0.00231 1.76605 A93 1.96165 0.00006 0.00073 -0.00033 0.00039 1.96204 A94 1.89121 0.00051 0.00339 0.00300 0.00639 1.89759 A95 1.88562 -0.00035 -0.00265 -0.00241 -0.00506 1.88056 A96 1.92832 -0.00031 0.00006 0.00021 0.00028 1.92860 A97 1.89918 0.00012 -0.00118 -0.00057 -0.00175 1.89743 A98 1.89641 -0.00004 -0.00046 0.00005 -0.00041 1.89600 A99 2.17650 -0.00016 0.00032 -0.00225 -0.00193 2.17458 A100 1.95875 0.00015 -0.00019 0.00258 0.00239 1.96114 A101 2.14746 0.00001 -0.00017 -0.00012 -0.00029 2.14717 A102 1.86008 0.00002 -0.00005 -0.00037 -0.00042 1.85965 A103 1.91431 -0.00015 -0.00053 -0.00093 -0.00146 1.91285 A104 1.88539 0.00007 0.00094 -0.00022 0.00072 1.88610 A105 1.83979 0.00001 -0.00113 0.00172 0.00060 1.84038 A106 1.94777 -0.00000 0.00064 -0.00073 -0.00009 1.94768 A107 1.90855 0.00006 -0.00020 0.00114 0.00094 1.90949 A108 1.90774 -0.00003 0.00058 -0.00091 -0.00033 1.90741 A109 1.92969 -0.00003 -0.00025 0.00024 -0.00001 1.92968 A110 1.90034 0.00001 -0.00069 0.00038 -0.00031 1.90003 A111 1.86789 -0.00000 -0.00010 -0.00012 -0.00022 1.86768 A112 1.96496 -0.00017 -0.00130 -0.00031 -0.00160 1.96336 A113 1.93479 -0.00008 -0.00025 -0.00036 -0.00061 1.93418 A114 1.88831 0.00015 0.00057 0.00037 0.00094 1.88925 A115 1.92453 0.00019 0.00116 0.00016 0.00132 1.92585 A116 1.88160 -0.00002 -0.00032 0.00015 -0.00017 1.88143 A117 1.86577 -0.00006 0.00019 0.00002 0.00022 1.86599 A118 2.01732 0.00036 0.00119 0.00001 0.00120 2.01852 A119 2.12297 -0.00038 -0.00052 0.00004 -0.00048 2.12249 A120 2.14250 0.00002 -0.00069 -0.00007 -0.00077 2.14173 D1 -0.73401 -0.00017 -0.00885 0.00114 -0.00771 -0.74171 D2 -2.92929 0.00022 -0.01128 0.00526 -0.00603 -2.93532 D3 1.24096 -0.00003 -0.01084 0.00515 -0.00570 1.23526 D4 -2.80409 -0.00018 -0.00612 -0.00059 -0.00670 -2.81079 D5 1.28381 0.00022 -0.00855 0.00353 -0.00502 1.27879 D6 -0.82912 -0.00003 -0.00811 0.00342 -0.00469 -0.83381 D7 0.32634 0.00004 0.03831 -0.02162 0.01669 0.34302 D8 -2.87713 -0.00031 0.03714 -0.01594 0.02118 -2.85594 D9 2.48485 0.00008 0.03805 -0.02414 0.01392 2.49877 D10 -0.71861 -0.00027 0.03688 -0.01846 0.01842 -0.70019 D11 -1.76927 0.00009 0.04094 -0.02341 0.01753 -1.75174 D12 1.31046 -0.00026 0.03976 -0.01774 0.02202 1.33248 D13 -2.05489 -0.00052 -0.01194 0.00284 -0.00910 -2.06400 D14 0.04756 -0.00025 -0.01235 0.00351 -0.00884 0.03872 D15 2.08235 -0.00013 -0.01352 0.00340 -0.01013 2.07222 D16 2.09760 -0.00044 -0.01056 0.00531 -0.00526 2.09235 D17 -2.08313 -0.00017 -0.01097 0.00598 -0.00500 -2.08812 D18 -0.04834 -0.00006 -0.01215 0.00587 -0.00628 -0.05462 D19 0.11711 -0.00044 -0.01351 0.00293 -0.01058 0.10654 D20 2.21957 -0.00017 -0.01392 0.00360 -0.01032 2.20925 D21 -2.02883 -0.00005 -0.01509 0.00349 -0.01160 -2.04043 D22 -3.07247 -0.00000 -0.00011 -0.00771 -0.00781 -3.08028 D23 0.00901 -0.00033 -0.00141 -0.00199 -0.00340 0.00560 D24 2.98779 0.00015 0.00294 -0.00418 -0.00124 2.98654 D25 0.93948 -0.00001 0.00310 -0.00570 -0.00261 0.93687 D26 -1.12554 0.00010 0.00187 -0.00413 -0.00225 -1.12780 D27 0.90141 -0.00007 0.00287 -0.00533 -0.00247 0.89894 D28 -1.14690 -0.00023 0.00302 -0.00685 -0.00383 -1.15073 D29 3.07127 -0.00012 0.00180 -0.00528 -0.00348 3.06779 D30 -1.13652 0.00009 0.00384 -0.00390 -0.00005 -1.13657 D31 3.09836 -0.00007 0.00400 -0.00542 -0.00142 3.09694 D32 1.03334 0.00003 0.00278 -0.00384 -0.00106 1.03228 D33 -1.06639 0.00009 -0.03120 0.02646 -0.00474 -1.07113 D34 2.04653 0.00014 -0.03396 0.03293 -0.00104 2.04549 D35 1.01193 0.00019 -0.03138 0.02808 -0.00331 1.00862 D36 -2.15833 0.00023 -0.03415 0.03455 0.00040 -2.15793 D37 3.05706 0.00012 -0.03055 0.02609 -0.00446 3.05260 D38 -0.11320 0.00017 -0.03331 0.03256 -0.00075 -0.11395 D39 3.06033 -0.00011 0.00166 -0.00697 -0.00530 3.05503 D40 0.17085 -0.00002 0.00918 -0.00717 0.00201 0.17286 D41 -0.11001 -0.00005 -0.00110 -0.00044 -0.00154 -0.11156 D42 -2.99949 0.00004 0.00641 -0.00064 0.00577 -2.99373 D43 -2.77836 0.00072 0.00104 0.00129 0.00233 -2.77602 D44 1.34682 -0.00066 0.00039 0.00325 0.00364 1.35046 D45 -0.72368 -0.00008 0.00105 0.00162 0.00267 -0.72101 D46 0.12938 0.00067 -0.00595 0.00132 -0.00463 0.12475 D47 -2.02863 -0.00071 -0.00661 0.00328 -0.00332 -2.03196 D48 2.18405 -0.00013 -0.00594 0.00165 -0.00430 2.17976 D49 -0.09794 -0.00040 0.00367 0.00515 0.00882 -0.08912 D50 3.00043 -0.00030 0.00534 0.00969 0.01504 3.01546 D51 2.01461 -0.00064 0.00454 0.00369 0.00823 2.02284 D52 -1.17021 -0.00054 0.00621 0.00823 0.01445 -1.15576 D53 -2.14194 -0.00010 0.00290 0.00632 0.00922 -2.13272 D54 0.95643 0.00000 0.00457 0.01086 0.01544 0.97186 D55 -2.72173 0.00031 0.00237 -0.00838 -0.00602 -2.72775 D56 -0.67310 -0.00007 0.00221 -0.00646 -0.00425 -0.67735 D57 1.43423 -0.00058 0.00256 -0.00827 -0.00571 1.42852 D58 1.48407 0.00064 0.00123 -0.00590 -0.00467 1.47940 D59 -2.75049 0.00025 0.00108 -0.00398 -0.00290 -2.75339 D60 -0.64316 -0.00026 0.00143 -0.00579 -0.00436 -0.64752 D61 -0.65132 0.00017 0.00265 -0.00833 -0.00568 -0.65701 D62 1.39731 -0.00022 0.00249 -0.00641 -0.00391 1.39339 D63 -2.77855 -0.00073 0.00284 -0.00822 -0.00537 -2.78393 D64 3.07817 -0.00083 -0.00398 -0.00481 -0.00877 3.06940 D65 0.23067 -0.00036 0.00154 -0.02800 -0.02647 0.20420 D66 -0.10807 -0.00071 -0.00223 -0.00009 -0.00230 -0.11037 D67 -2.95556 -0.00024 0.00329 -0.02327 -0.02001 -2.97557 D68 -2.80533 -0.00343 -0.00245 -0.00207 -0.00452 -2.80985 D69 1.42226 -0.00213 -0.00235 -0.00412 -0.00647 1.41579 D70 -0.66281 -0.00140 -0.00232 -0.00235 -0.00467 -0.66748 D71 1.38892 0.00388 0.00251 0.01468 0.01719 1.40611 D72 -1.86381 0.00043 0.00403 -0.01882 -0.01478 -1.87859 D73 2.29315 0.00044 0.00417 -0.01986 -0.01568 2.27746 D74 0.24596 -0.00012 0.00436 -0.02055 -0.01617 0.22979 D75 0.98133 0.00012 -0.00141 0.00549 0.00408 0.98540 D76 -1.14491 0.00014 -0.00127 0.00445 0.00317 -1.14173 D77 3.09109 -0.00043 -0.00107 0.00376 0.00268 3.09378 D78 -2.80685 0.00006 -0.00494 0.02174 0.01680 -2.79005 D79 0.33770 -0.00009 -0.00449 0.01640 0.01191 0.34961 D80 -0.64691 -0.00002 -0.00500 0.02309 0.01809 -0.62882 D81 2.49764 -0.00018 -0.00455 0.01775 0.01320 2.51084 D82 1.37704 0.00052 -0.00551 0.02386 0.01835 1.39539 D83 -1.76160 0.00036 -0.00506 0.01852 0.01346 -1.74814 D84 -3.07254 0.00080 0.00448 0.00082 0.00530 -3.06724 D85 0.07211 0.00064 0.00495 -0.00470 0.00025 0.07236 D86 1.63217 0.00013 0.02335 -0.01756 0.00580 1.63796 D87 -2.52231 -0.00004 0.02101 -0.01701 0.00400 -2.51831 D88 -0.46990 0.00004 0.02128 -0.01497 0.00631 -0.46359 D89 -1.24648 0.00022 0.00734 0.00502 0.01236 -1.23412 D90 0.88223 0.00005 0.00499 0.00557 0.01056 0.89279 D91 2.93463 0.00014 0.00527 0.00760 0.01287 2.94750 D92 0.14307 0.00003 -0.00405 0.00970 0.00567 0.14875 D93 -3.00769 0.00009 -0.00803 0.00727 -0.00076 -3.00845 D94 3.02948 -0.00013 0.01140 -0.01252 -0.00113 3.02836 D95 -0.12128 -0.00008 0.00741 -0.01495 -0.00756 -0.12884 D96 3.00437 -0.00003 0.04479 -0.02381 0.02098 3.02534 D97 -0.14478 0.00002 0.04788 -0.02703 0.02085 -0.12393 D98 0.84673 0.00004 0.04725 -0.02444 0.02281 0.86954 D99 -2.30242 0.00010 0.05034 -0.02766 0.02268 -2.27973 D100 -1.16266 -0.00012 0.04667 -0.02737 0.01930 -1.14336 D101 1.97138 -0.00007 0.04977 -0.03059 0.01918 1.99055 D102 -3.12563 0.00005 -0.00528 0.00864 0.00336 -3.12227 D103 0.00836 0.00011 -0.00216 0.00541 0.00325 0.01161 D104 1.17893 -0.00002 -0.00759 0.01811 0.01052 1.18945 D105 -2.96389 0.00002 -0.00623 0.01643 0.01020 -2.95369 D106 -0.86444 0.00045 -0.00695 0.01687 0.00992 -0.85452 D107 -1.97185 0.00003 -0.01157 0.01570 0.00413 -1.96771 D108 0.16851 0.00007 -0.01021 0.01403 0.00382 0.17233 D109 2.26796 0.00050 -0.01093 0.01446 0.00354 2.27150 D110 -1.41601 0.00115 -0.00306 -0.00038 -0.00344 -1.41945 D111 1.82200 0.00112 -0.00039 -0.00576 -0.00614 1.81586 D112 2.74526 -0.00136 -0.00528 0.00072 -0.00456 2.74070 D113 -0.29991 -0.00139 -0.00261 -0.00466 -0.00727 -0.30718 D114 0.63211 -0.00008 -0.00386 0.00180 -0.00206 0.63005 D115 -2.41306 -0.00011 -0.00120 -0.00357 -0.00477 -2.41783 D116 3.06820 0.00057 -0.00219 -0.00617 -0.00836 3.05984 D117 0.95778 0.00074 -0.00070 -0.00538 -0.00608 0.95171 D118 -1.09551 0.00002 -0.00174 -0.00609 -0.00782 -1.10333 D119 -1.07035 0.00027 0.00015 -0.00742 -0.00728 -1.07763 D120 3.10242 0.00044 0.00163 -0.00663 -0.00499 3.09743 D121 1.04913 -0.00028 0.00060 -0.00734 -0.00674 1.04239 D122 1.00415 -0.00016 -0.00132 -0.00810 -0.00942 0.99473 D123 -1.10626 0.00001 0.00017 -0.00730 -0.00713 -1.11340 D124 3.12363 -0.00072 -0.00087 -0.00801 -0.00888 3.11475 D125 -3.09051 -0.00001 0.00375 -0.00206 0.00169 -3.08882 D126 0.08078 0.00009 0.00460 -0.00128 0.00332 0.08410 D127 -0.04676 0.00002 0.00105 0.00343 0.00448 -0.04229 D128 3.12453 0.00012 0.00190 0.00420 0.00610 3.13063 D129 2.98578 0.00023 0.01465 0.03322 0.04787 3.03365 D130 -1.18814 -0.00023 0.01364 0.03320 0.04683 -1.14130 D131 0.84516 0.00104 0.01435 0.03501 0.04935 0.89452 D132 -0.38591 0.00025 0.02296 0.02359 0.04655 -0.33936 D133 2.78787 0.00008 0.02386 0.01627 0.04013 2.82800 D134 1.75002 0.00026 0.02592 0.02573 0.05165 1.80167 D135 -1.35938 0.00009 0.02681 0.01841 0.04523 -1.31415 D136 -2.48151 0.00030 0.02574 0.02610 0.05184 -2.42968 D137 0.69227 0.00013 0.02663 0.01878 0.04542 0.73769 D138 -1.28753 0.00046 0.02470 0.00325 0.02795 -1.25958 D139 0.70924 0.00043 0.02360 0.00468 0.02829 0.73752 D140 2.88085 -0.00002 0.01980 -0.00051 0.01929 2.90014 D141 -1.40557 -0.00005 0.01870 0.00093 0.01962 -1.38595 D142 0.80019 0.00014 0.02106 -0.00035 0.02071 0.82091 D143 2.79696 0.00011 0.01996 0.00109 0.02105 2.81801 D144 3.07028 -0.00012 -0.00201 0.00493 0.00292 3.07320 D145 0.92972 -0.00012 -0.00198 0.00433 0.00234 0.93206 D146 -1.10986 -0.00013 -0.00208 0.00434 0.00226 -1.10760 D147 -1.05679 0.00010 0.00123 0.00665 0.00789 -1.04890 D148 3.08583 0.00010 0.00126 0.00605 0.00731 3.09314 D149 1.04626 0.00009 0.00117 0.00606 0.00722 1.05348 D150 1.02554 0.00004 -0.00046 0.00612 0.00565 1.03120 D151 -1.11502 0.00004 -0.00044 0.00551 0.00508 -1.10994 D152 3.12859 0.00003 -0.00053 0.00552 0.00499 3.13358 D153 3.07762 0.00036 0.00390 0.00573 0.00964 3.08726 D154 -0.03240 0.00019 0.00477 -0.00140 0.00337 -0.02903 D155 2.94025 -0.00004 -0.00252 0.01086 0.00834 2.94859 D156 -1.17784 0.00001 -0.00214 0.01058 0.00843 -1.16941 D157 0.86270 -0.00001 -0.00171 0.01062 0.00891 0.87161 D158 -1.21452 0.00001 -0.00251 0.01198 0.00947 -1.20505 D159 0.95058 0.00007 -0.00213 0.01169 0.00956 0.96014 D160 2.99112 0.00004 -0.00170 0.01174 0.01004 3.00116 D161 0.83287 -0.00001 -0.00318 0.01220 0.00902 0.84189 D162 2.99797 0.00005 -0.00281 0.01192 0.00911 3.00707 D163 -1.24468 0.00003 -0.00238 0.01196 0.00959 -1.23509 D164 2.67994 -0.00005 -0.01486 -0.00593 -0.02079 2.65914 D165 -0.49172 -0.00015 -0.01572 -0.00672 -0.02243 -0.51415 D166 0.50918 0.00004 -0.01447 -0.00536 -0.01983 0.48935 D167 -2.66248 -0.00006 -0.01532 -0.00614 -0.02147 -2.68394 D168 -1.52179 0.00002 -0.01514 -0.00556 -0.02070 -1.54250 D169 1.58973 -0.00008 -0.01600 -0.00634 -0.02234 1.56739 Item Value Threshold Converged? Maximum Force 0.010996 0.002500 NO RMS Force 0.000932 0.001667 YES Maximum Displacement 0.334049 0.010000 NO RMS Displacement 0.078375 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.163253 -3.476099 0.528674 2 6 0 8.670104 -2.167368 0.950805 3 6 0 8.792045 -2.093992 2.467847 4 8 0 9.510057 -2.798981 3.141556 5 8 0 8.051343 -1.089939 2.999740 6 6 0 7.234501 -1.920277 0.411146 7 6 0 7.135440 -0.712224 -0.536459 8 6 0 5.764268 -0.650699 -1.200445 9 8 0 5.351537 -1.551428 -1.927072 10 7 0 5.013486 0.450648 -0.913600 11 6 0 3.737211 0.690244 -1.556798 12 6 0 3.458811 2.205986 -1.412351 13 8 0 4.213151 2.921237 -0.756918 14 6 0 2.647437 -0.212626 -0.918140 15 16 0 1.234180 -0.489256 -2.093042 16 7 0 2.376160 2.676422 -2.083193 17 6 0 1.940491 4.055154 -1.971882 18 6 0 0.656959 4.275353 -1.169463 19 8 0 -0.016801 5.274843 -1.277561 20 8 0 0.382844 3.246496 -0.357117 21 7 0 -3.514755 1.657983 2.216881 22 6 0 -4.109619 2.844159 2.788410 23 6 0 -5.396506 3.325345 2.123636 24 8 0 -6.068400 4.229821 2.560130 25 8 0 -5.701161 2.644417 0.995311 26 6 0 -2.551684 1.729902 1.272197 27 8 0 -2.006205 2.786248 0.941443 28 6 0 -2.176858 0.350204 0.653077 29 7 0 -3.274849 -0.189300 -0.149635 30 6 0 -0.916208 0.507111 -0.189815 31 16 0 -0.318034 -1.110233 -0.852372 32 6 0 -7.285220 -3.003202 -0.973221 33 6 0 -7.916242 -4.289448 -0.436854 34 8 0 -8.944796 -4.336715 0.201527 35 8 0 -7.176902 -5.386247 -0.727491 36 7 0 -8.241021 -1.900554 -1.042366 37 6 0 -6.086927 -2.625306 -0.072628 38 6 0 -5.345841 -1.397334 -0.607046 39 6 0 -4.339943 -0.846231 0.389435 40 8 0 -4.485319 -0.950440 1.611683 41 1 0 10.011014 -3.702962 1.044543 42 1 0 9.393174 -3.456634 -0.462228 43 1 0 9.307582 -1.325803 0.607565 44 1 0 8.242468 -1.093961 3.956390 45 1 0 6.928116 -2.820744 -0.128401 46 1 0 6.531148 -1.786306 1.238668 47 1 0 7.871155 -0.819092 -1.344004 48 1 0 7.364952 0.216851 -0.001286 49 1 0 5.393702 1.251638 -0.419780 50 1 0 3.827624 0.432542 -2.621123 51 1 0 3.093727 -1.185108 -0.712409 52 1 0 2.268478 0.228931 0.007047 53 1 0 1.730500 1.998996 -2.473244 54 1 0 1.779619 4.492389 -2.962175 55 1 0 2.748498 4.612162 -1.488498 56 1 0 -0.483709 3.374417 0.102938 57 1 0 -3.970767 0.751717 2.341732 58 1 0 -4.332947 2.684568 3.847485 59 1 0 -3.386747 3.662059 2.721248 60 1 0 -6.522352 3.047343 0.654566 61 1 0 -2.007325 -0.349925 1.479938 62 1 0 -3.188937 -0.135475 -1.155702 63 1 0 -0.132395 0.951558 0.422755 64 1 0 -1.095914 1.183478 -1.027702 65 1 0 -6.912723 -3.209725 -1.983471 66 1 0 -7.626296 -6.144080 -0.306758 67 1 0 -8.897276 -2.064443 -1.804211 68 1 0 -8.803803 -1.915555 -0.190764 69 1 0 -5.407076 -3.480753 0.006576 70 1 0 -6.448450 -2.408547 0.938575 71 1 0 -4.852760 -1.623871 -1.561445 72 1 0 -6.084609 -0.610536 -0.808083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0896299 0.0261521 0.0228512 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4957.0410246663 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08364391 A.U. after 12 cycles Convg = 0.5074D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002728294 RMS 0.000322495 Step number 30 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 2.01D-01 DXMaxT set to 7.28D-01 Eigenvalues --- -2.88767 0.00139 0.00225 0.00230 0.00237 Eigenvalues --- 0.00316 0.00426 0.00503 0.00643 0.00714 Eigenvalues --- 0.00735 0.00776 0.01070 0.01373 0.01425 Eigenvalues --- 0.01429 0.01438 0.01497 0.01529 0.01749 Eigenvalues --- 0.01824 0.01943 0.01998 0.02048 0.02085 Eigenvalues --- 0.02094 0.02208 0.02215 0.02275 0.02311 Eigenvalues --- 0.02387 0.02539 0.02728 0.02924 0.03010 Eigenvalues --- 0.03198 0.03531 0.03610 0.03719 0.03890 Eigenvalues --- 0.03967 0.03980 0.03999 0.04242 0.04250 Eigenvalues --- 0.04358 0.04450 0.04585 0.04633 0.04705 Eigenvalues --- 0.04735 0.04783 0.04873 0.04993 0.05127 Eigenvalues --- 0.05177 0.05285 0.05336 0.05346 0.05458 Eigenvalues --- 0.05490 0.05526 0.05582 0.05739 0.05775 Eigenvalues --- 0.06520 0.06768 0.07015 0.07050 0.07266 Eigenvalues --- 0.07675 0.08075 0.08134 0.08296 0.08815 Eigenvalues --- 0.09469 0.09638 0.10732 0.10768 0.11207 Eigenvalues --- 0.11386 0.12050 0.12269 0.12725 0.12834 Eigenvalues --- 0.12947 0.13728 0.14031 0.14278 0.15410 Eigenvalues --- 0.15488 0.15712 0.15866 0.15972 0.15996 Eigenvalues --- 0.16002 0.16008 0.16022 0.16039 0.16204 Eigenvalues --- 0.16743 0.17041 0.17588 0.18427 0.18630 Eigenvalues --- 0.18709 0.19496 0.19712 0.20217 0.21005 Eigenvalues --- 0.21684 0.21860 0.21968 0.22076 0.22175 Eigenvalues --- 0.22358 0.22929 0.23251 0.23532 0.23682 Eigenvalues --- 0.24386 0.24747 0.24775 0.24901 0.24943 Eigenvalues --- 0.24992 0.25011 0.25038 0.25071 0.25104 Eigenvalues --- 0.25157 0.25197 0.25314 0.25745 0.26129 Eigenvalues --- 0.26449 0.26731 0.26889 0.27131 0.27153 Eigenvalues --- 0.27741 0.27786 0.27873 0.32105 0.34095 Eigenvalues --- 0.34132 0.34181 0.34206 0.34223 0.34258 Eigenvalues --- 0.34287 0.34298 0.34303 0.34317 0.34336 Eigenvalues --- 0.34364 0.34389 0.34446 0.34456 0.34466 Eigenvalues --- 0.34478 0.34531 0.34640 0.34820 0.35356 Eigenvalues --- 0.35565 0.35768 0.36834 0.37233 0.37632 Eigenvalues --- 0.38196 0.38294 0.38518 0.38744 0.43317 Eigenvalues --- 0.43927 0.43935 0.43976 0.44000 0.45198 Eigenvalues --- 0.46417 0.46549 0.47314 0.60135 0.60863 Eigenvalues --- 0.61184 0.62394 0.64232 0.66053 0.66215 Eigenvalues --- 0.66816 0.70681 0.73779 0.76653 0.76904 Eigenvalues --- 0.79032 0.80684 0.90814 0.91782 0.92244 Eigenvalues --- 0.92915 0.93336 0.93578 0.94086 0.94199 Eigenvalues --- 0.94328 0.95504 1.01207 1.19037 5.31319 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 2.887672 Eigenvector: 1 R1 0.00497 R2 0.00023 R3 0.00607 R4 0.09469 R5 0.08135 R6 -0.01492 R7 -0.03857 R8 0.06381 R9 0.00190 R10 0.07580 R11 0.00926 R12 0.02628 R13 -0.01239 R14 0.01026 R15 -0.11223 R16 -0.00074 R17 -0.01158 R18 -0.03008 R19 -0.01813 R20 -0.00402 R21 -0.04887 R22 0.00003 R23 -0.03819 R24 0.01701 R25 -0.02247 R26 0.00410 R27 0.02260 R28 -0.11438 R29 -0.05147 R30 0.01807 R31 0.00619 R32 -0.00810 R33 0.00908 R34 0.01234 R35 0.05894 R36 -0.02814 R37 -0.02438 R38 0.00209 R39 0.03677 R40 -0.02012 R41 -0.00436 R42 0.00648 R43 -0.00230 R44 0.04804 R45 -0.01052 R46 -0.01462 R47 -0.04429 R48 0.01349 R49 -0.08367 R50 -0.00317 R51 -0.04996 R52 -0.00500 R53 -0.00651 R54 -0.00866 R55 0.00242 R56 -0.00430 R57 0.00833 R58 -0.00241 R59 -0.01251 R60 -0.00665 R61 0.03157 R62 -0.01036 R63 -0.00268 R64 -0.00566 R65 0.03126 R66 0.00142 R67 -0.00281 R68 -0.03422 R69 -0.00089 R70 -0.01014 R71 0.03552 A1 -0.00807 A2 0.02233 A3 -0.01106 A4 -0.15907 A5 -0.07735 A6 0.03437 A7 0.29600 A8 0.00563 A9 -0.08252 A10 -0.07893 A11 0.22256 A12 -0.13419 A13 0.01361 A14 0.31236 A15 -0.07873 A16 -0.13876 A17 -0.18729 A18 0.02532 A19 0.05032 A20 -0.05898 A21 0.01171 A22 0.04670 A23 -0.00269 A24 0.00871 A25 -0.00547 A26 0.06522 A27 -0.02814 A28 -0.03699 A29 -0.02415 A30 -0.04141 A31 0.06720 A32 0.02335 A33 0.02987 A34 0.00367 A35 -0.02411 A36 0.01132 A37 -0.04123 A38 -0.00489 A39 0.07367 A40 -0.06659 A41 -0.18783 A42 0.07306 A43 0.00460 A44 0.00116 A45 0.11093 A46 -0.00272 A47 0.00924 A48 -0.08514 A49 0.12552 A50 -0.04996 A51 0.02038 A52 -0.02643 A53 0.00974 A54 0.03162 A55 -0.04456 A56 0.00767 A57 0.03163 A58 -0.02606 A59 -0.00557 A60 0.03567 A61 -0.01838 A62 -0.00587 A63 0.02604 A64 0.02801 A65 -0.01818 A66 0.00118 A67 -0.00522 A68 -0.01619 A69 0.00981 A70 0.01761 A71 -0.01313 A72 -0.00476 A73 -0.00915 A74 0.06333 A75 -0.05720 A76 -0.00651 A77 -0.02609 A78 0.03240 A79 -0.03134 A80 -0.02165 A81 0.03128 A82 0.01481 A83 -0.03043 A84 0.02161 A85 0.00971 A86 0.00631 A87 -0.00806 A88 -0.00262 A89 0.00779 A90 -0.01644 A91 0.01362 A92 -0.07151 A93 0.00970 A94 0.00720 A95 -0.01493 A96 -0.00605 A97 -0.00069 A98 0.00445 A99 -0.02199 A100 -0.00189 A101 0.02248 A102 -0.00819 A103 -0.00499 A104 0.00663 A105 0.00252 A106 0.01377 A107 -0.00454 A108 -0.00538 A109 -0.00313 A110 -0.00518 A111 0.00400 A112 -0.02106 A113 0.00877 A114 0.01134 A115 0.00518 A116 -0.00398 A117 0.00060 A118 0.02925 A119 -0.04801 A120 0.01802 D1 0.08459 D2 -0.12608 D3 0.01325 D4 0.08956 D5 -0.12111 D6 0.01822 D7 -0.05119 D8 0.12858 D9 -0.06915 D10 0.11062 D11 -0.02148 D12 0.15829 D13 0.17993 D14 0.08440 D15 0.02471 D16 0.23358 D17 0.13805 D18 0.07835 D19 0.11728 D20 0.02176 D21 -0.03794 D22 -0.09517 D23 0.08103 D24 -0.03807 D25 -0.00673 D26 -0.03543 D27 -0.00879 D28 0.02255 D29 -0.00615 D30 0.02188 D31 0.05322 D32 0.02453 D33 0.02114 D34 0.02450 D35 0.00084 D36 0.00420 D37 -0.00265 D38 0.00070 D39 0.01970 D40 0.00223 D41 0.02466 D42 0.00718 D43 -0.00222 D44 -0.00510 D45 0.02531 D46 -0.00000 D47 -0.00288 D48 0.02753 D49 0.04274 D50 0.10490 D51 0.08162 D52 0.14378 D53 0.01988 D54 0.08205 D55 0.05021 D56 -0.01079 D57 0.03515 D58 0.01519 D59 -0.04580 D60 0.00013 D61 0.04748 D62 -0.01352 D63 0.03242 D64 -0.03229 D65 0.01391 D66 0.03341 D67 0.07961 D68 0.03602 D69 0.05176 D70 -0.00732 D71 0.01060 D72 0.07780 D73 0.04156 D74 0.04104 D75 0.05790 D76 0.02166 D77 0.02114 D78 0.01292 D79 0.01406 D80 0.01709 D81 0.01823 D82 0.02001 D83 0.02114 D84 -0.03023 D85 -0.02901 D86 0.00232 D87 0.00147 D88 0.00363 D89 -0.00955 D90 -0.01039 D91 -0.00823 D92 0.03881 D93 0.01177 D94 0.04591 D95 0.01886 D96 0.00430 D97 -0.03428 D98 0.01282 D99 -0.02577 D100 0.01194 D101 -0.02664 D102 0.02371 D103 -0.01493 D104 0.04057 D105 0.01823 D106 0.03613 D107 0.01430 D108 -0.00804 D109 0.00985 D110 0.06438 D111 0.05251 D112 0.05601 D113 0.04415 D114 0.03101 D115 0.01915 D116 0.02369 D117 0.01531 D118 0.00514 D119 -0.00142 D120 -0.00980 D121 -0.01997 D122 0.03321 D123 0.02484 D124 0.01466 D125 0.01214 D126 0.03752 D127 0.02474 D128 0.05012 D129 -0.02096 D130 -0.02176 D131 -0.01035 D132 -0.03426 D133 0.02530 D134 -0.03037 D135 0.02918 D136 -0.02944 D137 0.03012 D138 0.00613 D139 0.01009 D140 -0.00552 D141 -0.00156 D142 -0.00693 D143 -0.00297 D144 -0.00475 D145 -0.00687 D146 -0.00601 D147 0.00832 D148 0.00619 D149 0.00705 D150 0.00661 D151 0.00449 D152 0.00535 D153 -0.02784 D154 0.03139 D155 -0.00302 D156 -0.00516 D157 0.00725 D158 -0.00152 D159 -0.00366 D160 0.00875 D161 -0.00158 D162 -0.00371 D163 0.00869 D164 0.02241 D165 -0.00459 D166 0.02246 D167 -0.00454 D168 0.02120 D169 -0.00579 DIIS coeff's: 1.06499 0.21093 -0.46060 -0.18141 0.19421 DIIS coeff's: 0.04370 -0.04777 0.07154 0.03853 0.03300 DIIS coeff's: -0.01724 -0.02654 0.05778 -0.01065 0.02911 DIIS coeff's: -0.07975 0.03733 -0.01189 0.05473 Cosine: 0.152 > 0.000 Length: 5.240 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.04824294 RMS(Int)= 0.00037902 Iteration 2 RMS(Cart)= 0.00077811 RMS(Int)= 0.00013704 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013704 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76066 -0.00001 0.00090 -0.00045 0.00045 2.76111 R2 1.92371 -0.00004 0.00017 -0.00023 -0.00006 1.92364 R3 1.92263 -0.00002 0.00027 -0.00020 0.00007 1.92270 R4 2.87938 0.00031 0.00097 0.00135 0.00232 2.88170 R5 2.93562 0.00010 -0.00032 0.00170 0.00138 2.93700 R6 2.09787 -0.00008 -0.00049 -0.00054 -0.00102 2.09685 R7 2.28839 0.00004 0.00003 -0.00027 -0.00024 2.28815 R8 2.56312 -0.00063 -0.00076 -0.00014 -0.00090 2.56222 R9 1.84355 0.00021 0.00030 0.00017 0.00047 1.84402 R10 2.90745 -0.00021 0.00021 -0.00010 0.00011 2.90756 R11 2.06649 -0.00001 0.00010 -0.00004 0.00006 2.06655 R12 2.06789 -0.00019 -0.00011 -0.00047 -0.00058 2.06731 R13 2.88131 -0.00004 -0.00012 -0.00011 -0.00023 2.88108 R14 2.07425 0.00001 -0.00023 0.00023 0.00001 2.07426 R15 2.07204 0.00023 -0.00008 -0.00013 -0.00021 2.07183 R16 2.32186 -0.00001 -0.00033 0.00011 -0.00022 2.32164 R17 2.57649 0.00030 0.00067 0.00044 0.00110 2.57760 R18 2.73847 -0.00017 -0.00017 -0.00033 -0.00051 2.73796 R19 1.91787 -0.00003 -0.00011 -0.00021 -0.00032 1.91755 R20 2.92501 0.00017 0.00029 0.00077 0.00106 2.92607 R21 2.93405 0.00059 -0.00032 0.00087 0.00055 2.93460 R22 2.07644 -0.00000 0.00014 0.00008 0.00023 2.07667 R23 2.32229 -0.00002 -0.00030 0.00010 -0.00020 2.32209 R24 2.56577 -0.00033 -0.00004 0.00004 -0.00000 2.56576 R25 3.51215 -0.00006 -0.00076 -0.00111 -0.00187 3.51029 R26 2.05904 0.00004 0.00016 0.00012 0.00028 2.05932 R27 2.06539 -0.00000 0.00035 0.00008 0.00042 2.06581 R28 3.93419 0.00071 -0.00005 0.00064 0.00059 3.93478 R29 2.74049 -0.00004 -0.00032 0.00050 0.00018 2.74067 R30 1.91593 0.00013 0.00008 0.00017 0.00024 1.91617 R31 2.89061 -0.00049 0.00009 -0.00058 -0.00049 2.89012 R32 2.06814 -0.00002 -0.00016 -0.00001 -0.00017 2.06797 R33 2.06732 0.00002 0.00020 0.00001 0.00021 2.06753 R34 2.28697 0.00011 -0.00024 0.00012 -0.00012 2.28685 R35 2.53082 0.00070 0.00162 0.00076 0.00238 2.53320 R36 1.86971 -0.00028 -0.00127 0.00003 -0.00125 1.86846 R37 2.73033 0.00041 0.00100 0.00112 0.00211 2.73244 R38 2.55295 0.00019 0.00116 0.00055 0.00171 2.55466 R39 1.93164 -0.00006 -0.00008 0.00004 -0.00004 1.93160 R40 2.88426 0.00027 0.00009 0.00027 0.00036 2.88462 R41 2.06749 0.00007 0.00020 -0.00013 0.00007 2.06755 R42 2.06665 -0.00010 -0.00040 0.00011 -0.00029 2.06636 R43 2.28340 0.00000 0.00002 0.00002 0.00003 2.28344 R44 2.55609 -0.00031 -0.00015 -0.00042 -0.00057 2.55552 R45 1.84460 0.00016 0.00014 0.00010 0.00024 1.84484 R46 2.33197 -0.00017 -0.00067 0.00001 -0.00066 2.33131 R47 2.94420 -0.00049 -0.00122 -0.00088 -0.00210 2.94210 R48 2.76507 -0.00024 0.00030 0.00042 0.00072 2.76579 R49 2.88103 0.00074 -0.00023 0.00034 0.00010 2.88113 R50 2.07235 0.00002 -0.00001 0.00003 0.00003 2.07238 R51 2.57487 0.00017 0.00053 0.00014 0.00067 2.57554 R52 1.91082 0.00007 0.00002 0.00004 0.00006 1.91088 R53 3.49093 0.00042 0.00108 0.00046 0.00154 3.49247 R54 2.05897 -0.00009 -0.00021 -0.00012 -0.00033 2.05864 R55 2.06302 0.00012 0.00047 0.00002 0.00048 2.06351 R56 2.89091 0.00032 0.00079 0.00060 0.00138 2.89230 R57 2.76066 -0.00050 0.00024 -0.00086 -0.00062 2.76005 R58 2.92131 0.00004 -0.00100 0.00006 -0.00095 2.92036 R59 2.07183 0.00021 0.00066 0.00044 0.00109 2.07292 R60 2.28937 0.00015 0.00016 0.00011 0.00027 2.28964 R61 2.55921 -0.00061 -0.00075 -0.00080 -0.00155 2.55766 R62 1.84506 0.00008 0.00020 0.00008 0.00028 1.84534 R63 1.92524 -0.00009 -0.00008 -0.00015 -0.00023 1.92501 R64 1.92916 -0.00016 -0.00012 -0.00017 -0.00029 1.92887 R65 2.89241 -0.00000 0.00075 0.00034 0.00109 2.89350 R66 2.07032 -0.00013 -0.00017 -0.00027 -0.00044 2.06988 R67 2.07028 0.00008 0.00014 0.00015 0.00029 2.07057 R68 2.87121 0.00018 0.00003 0.00017 0.00020 2.87141 R69 2.07468 -0.00003 -0.00011 -0.00009 -0.00020 2.07448 R70 2.07461 -0.00002 -0.00032 -0.00013 -0.00045 2.07416 R71 2.33432 -0.00021 -0.00051 0.00004 -0.00047 2.33385 A1 1.91170 -0.00005 -0.00031 0.00030 0.00002 1.91172 A2 1.91832 -0.00003 -0.00060 0.00040 -0.00018 1.91815 A3 1.88559 0.00004 -0.00116 0.00022 -0.00089 1.88470 A4 1.87950 0.00024 -0.00142 -0.00091 -0.00231 1.87719 A5 1.93272 0.00018 -0.00043 -0.00023 -0.00066 1.93206 A6 1.97788 -0.00007 -0.00052 -0.00076 -0.00129 1.97659 A7 1.99563 -0.00048 0.00029 0.00119 0.00152 1.99715 A8 1.79812 -0.00003 0.00066 0.00234 0.00305 1.80117 A9 1.87830 0.00014 0.00137 -0.00146 -0.00009 1.87821 A10 2.18135 -0.00013 -0.00184 -0.00009 -0.00181 2.17955 A11 1.96317 -0.00002 0.00237 0.00132 0.00382 1.96699 A12 2.13719 0.00012 -0.00046 -0.00151 -0.00185 2.13533 A13 1.84887 0.00004 0.00096 0.00013 0.00109 1.84996 A14 1.98051 -0.00071 -0.00076 0.00107 0.00030 1.98082 A15 1.87480 0.00022 0.00113 0.00031 0.00144 1.87625 A16 1.92918 0.00035 -0.00076 0.00035 -0.00044 1.92874 A17 1.90142 0.00046 0.00077 -0.00078 0.00000 1.90142 A18 1.90525 -0.00012 0.00004 0.00039 0.00042 1.90566 A19 1.86904 -0.00016 -0.00034 -0.00152 -0.00186 1.86719 A20 1.93671 0.00007 0.00170 -0.00023 0.00148 1.93819 A21 1.91083 -0.00003 0.00110 -0.00044 0.00067 1.91150 A22 1.92967 -0.00004 -0.00192 0.00164 -0.00028 1.92939 A23 1.86117 0.00004 -0.00007 0.00029 0.00023 1.86140 A24 1.94615 -0.00002 -0.00102 -0.00053 -0.00154 1.94461 A25 1.87683 -0.00003 0.00027 -0.00083 -0.00058 1.87626 A26 2.12945 -0.00002 0.00146 0.00060 0.00207 2.13151 A27 2.02215 0.00003 -0.00059 -0.00063 -0.00122 2.02093 A28 2.13131 -0.00002 -0.00089 0.00002 -0.00087 2.13044 A29 2.12369 -0.00001 -0.00206 0.00056 -0.00128 2.12241 A30 2.13365 0.00020 -0.00143 0.00060 -0.00063 2.13302 A31 1.99920 -0.00021 0.00211 -0.00112 0.00124 2.00044 A32 1.85344 -0.00012 -0.00010 0.00107 0.00098 1.85441 A33 1.91712 -0.00018 0.00059 0.00083 0.00146 1.91858 A34 1.89513 0.00005 -0.00118 -0.00030 -0.00148 1.89365 A35 1.98758 0.00043 -0.00008 -0.00109 -0.00117 1.98641 A36 1.91225 -0.00012 0.00053 0.00052 0.00104 1.91329 A37 1.89632 -0.00008 0.00012 -0.00096 -0.00083 1.89549 A38 2.10519 0.00002 -0.00127 0.00128 -0.00001 2.10518 A39 2.02262 0.00024 0.00291 -0.00049 0.00240 2.02502 A40 2.15474 -0.00026 -0.00153 -0.00055 -0.00210 2.15264 A41 1.93932 0.00101 0.00085 -0.00039 0.00046 1.93978 A42 1.88513 -0.00066 0.00060 0.00007 0.00066 1.88580 A43 1.93546 0.00025 -0.00087 0.00066 -0.00021 1.93525 A44 1.87337 -0.00009 -0.00020 0.00113 0.00093 1.87429 A45 1.90880 -0.00055 0.00087 -0.00133 -0.00046 1.90834 A46 1.92065 0.00002 -0.00126 -0.00010 -0.00136 1.91930 A47 1.80762 0.00106 0.00071 -0.00165 -0.00093 1.80669 A48 2.13062 -0.00015 -0.00365 0.00119 -0.00103 2.12958 A49 2.05599 0.00022 0.00395 -0.00138 0.00403 2.06002 A50 2.06399 -0.00009 -0.00243 0.00119 0.00021 2.06420 A51 2.01441 -0.00103 -0.00001 -0.00041 -0.00042 2.01399 A52 1.93321 0.00039 0.00015 0.00122 0.00137 1.93458 A53 1.87139 0.00021 -0.00010 -0.00073 -0.00082 1.87057 A54 1.86901 0.00016 -0.00030 -0.00067 -0.00097 1.86804 A55 1.89091 0.00044 -0.00021 0.00068 0.00048 1.89139 A56 1.88071 -0.00012 0.00048 -0.00006 0.00042 1.88113 A57 2.14027 0.00016 0.00074 -0.00052 0.00022 2.14049 A58 1.95989 -0.00079 0.00093 -0.00064 0.00030 1.96019 A59 2.18303 0.00063 -0.00171 0.00117 -0.00054 2.18250 A60 1.94119 -0.00015 -0.00330 -0.00190 -0.00520 1.93599 A61 2.12517 0.00029 -0.00079 0.00008 -0.00055 2.12462 A62 2.08966 -0.00009 -0.00130 -0.00065 -0.00177 2.08789 A63 2.03827 -0.00024 0.00111 -0.00113 0.00013 2.03840 A64 2.01937 0.00040 -0.00119 0.00091 -0.00026 2.01911 A65 1.92538 -0.00014 -0.00088 -0.00040 -0.00127 1.92412 A66 1.89395 -0.00013 -0.00048 -0.00051 -0.00099 1.89296 A67 1.87077 -0.00013 0.00036 -0.00097 -0.00058 1.87020 A68 1.87002 -0.00004 0.00061 0.00068 0.00131 1.87133 A69 1.87912 0.00003 0.00176 0.00031 0.00208 1.88120 A70 2.15016 -0.00021 0.00199 0.00027 0.00229 2.15245 A71 1.97634 0.00019 -0.00186 -0.00019 -0.00202 1.97433 A72 2.15666 0.00002 -0.00023 -0.00007 -0.00026 2.15640 A73 1.84718 0.00009 0.00090 0.00041 0.00132 1.84850 A74 2.15090 0.00008 0.00249 -0.00056 0.00193 2.15283 A75 1.98475 -0.00076 -0.00083 0.00075 -0.00008 1.98467 A76 2.14742 0.00068 -0.00161 -0.00031 -0.00191 2.14551 A77 1.94334 -0.00089 -0.00040 0.00035 -0.00006 1.94328 A78 1.90445 0.00123 0.00170 0.00002 0.00172 1.90617 A79 1.87857 -0.00015 -0.00007 0.00029 0.00020 1.87877 A80 1.93386 0.00003 -0.00077 -0.00004 -0.00078 1.93308 A81 1.86946 0.00005 -0.00020 -0.00092 -0.00111 1.86836 A82 1.93343 -0.00032 -0.00032 0.00031 -0.00001 1.93342 A83 2.14993 -0.00081 -0.00070 -0.00035 -0.00103 2.14890 A84 2.05155 0.00038 0.00057 0.00041 0.00100 2.05255 A85 2.07798 0.00044 0.00029 0.00021 0.00052 2.07850 A86 1.95620 -0.00127 -0.00184 0.00035 -0.00148 1.95472 A87 1.90286 0.00052 0.00154 0.00077 0.00232 1.90518 A88 1.93048 0.00022 -0.00079 -0.00001 -0.00079 1.92969 A89 1.90269 0.00030 -0.00135 -0.00093 -0.00228 1.90041 A90 1.89700 0.00048 0.00205 0.00008 0.00214 1.89914 A91 1.87255 -0.00021 0.00043 -0.00031 0.00012 1.87268 A92 1.76605 0.00273 0.00080 -0.00064 0.00016 1.76622 A93 1.96204 0.00009 0.00024 0.00083 0.00126 1.96330 A94 1.89759 0.00015 0.00479 0.00210 0.00691 1.90451 A95 1.88056 -0.00012 -0.00395 -0.00183 -0.00574 1.87482 A96 1.92860 -0.00005 0.00051 0.00033 0.00094 1.92954 A97 1.89743 -0.00001 -0.00160 -0.00050 -0.00205 1.89538 A98 1.89600 -0.00007 -0.00052 -0.00106 -0.00167 1.89433 A99 2.17458 0.00057 -0.00083 0.00108 0.00026 2.17483 A100 1.96114 -0.00054 0.00088 -0.00103 -0.00014 1.96100 A101 2.14717 -0.00002 -0.00001 -0.00018 -0.00017 2.14699 A102 1.85965 0.00003 -0.00002 -0.00011 -0.00013 1.85952 A103 1.91285 0.00003 -0.00093 -0.00077 -0.00170 1.91114 A104 1.88610 0.00009 0.00035 0.00017 0.00051 1.88662 A105 1.84038 -0.00024 -0.00043 -0.00200 -0.00243 1.83795 A106 1.94768 0.00018 0.00029 0.00080 0.00108 1.94876 A107 1.90949 -0.00009 0.00021 -0.00025 -0.00004 1.90945 A108 1.90741 0.00004 -0.00000 0.00058 0.00058 1.90799 A109 1.92968 -0.00003 -0.00014 -0.00041 -0.00055 1.92913 A110 1.90003 -0.00013 -0.00035 -0.00032 -0.00067 1.89936 A111 1.86768 0.00003 -0.00002 -0.00044 -0.00046 1.86722 A112 1.96336 -0.00013 -0.00154 -0.00033 -0.00187 1.96149 A113 1.93418 -0.00005 -0.00022 -0.00043 -0.00066 1.93353 A114 1.88925 0.00004 0.00031 0.00069 0.00100 1.89025 A115 1.92585 0.00016 0.00119 0.00092 0.00212 1.92797 A116 1.88143 0.00005 -0.00016 -0.00020 -0.00034 1.88108 A117 1.86599 -0.00006 0.00047 -0.00066 -0.00019 1.86580 A118 2.01852 0.00029 0.00070 0.00072 0.00141 2.01993 A119 2.12249 -0.00036 -0.00050 -0.00012 -0.00064 2.12185 A120 2.14173 0.00007 -0.00020 -0.00051 -0.00072 2.14101 D1 -0.74171 -0.00012 -0.00991 0.00280 -0.00713 -0.74884 D2 -2.93532 0.00021 -0.00909 0.00209 -0.00700 -2.94232 D3 1.23526 -0.00005 -0.01017 0.00468 -0.00551 1.22975 D4 -2.81079 -0.00012 -0.00807 0.00211 -0.00595 -2.81674 D5 1.27879 0.00021 -0.00724 0.00139 -0.00583 1.27296 D6 -0.83381 -0.00005 -0.00832 0.00398 -0.00434 -0.83815 D7 0.34302 0.00011 0.02028 -0.00863 0.01162 0.35464 D8 -2.85594 -0.00046 0.02875 -0.01406 0.01470 -2.84124 D9 2.49877 0.00018 0.01889 -0.00880 0.01007 2.50884 D10 -0.70019 -0.00038 0.02736 -0.01423 0.01315 -0.68704 D11 -1.75174 0.00010 0.02114 -0.00852 0.01260 -1.73913 D12 1.33248 -0.00046 0.02961 -0.01395 0.01569 1.34817 D13 -2.06400 -0.00051 -0.02348 -0.00014 -0.02363 -2.08762 D14 0.03872 -0.00022 -0.02218 -0.00024 -0.02244 0.01628 D15 2.07222 -0.00010 -0.02236 -0.00169 -0.02406 2.04816 D16 2.09235 -0.00061 -0.02155 0.00037 -0.02119 2.07116 D17 -2.08812 -0.00031 -0.02026 0.00027 -0.02000 -2.10813 D18 -0.05462 -0.00019 -0.02043 -0.00118 -0.02162 -0.07624 D19 0.10654 -0.00039 -0.02352 -0.00222 -0.02571 0.08082 D20 2.20925 -0.00010 -0.02222 -0.00232 -0.02453 2.18473 D21 -2.04043 0.00002 -0.02240 -0.00377 -0.02615 -2.06658 D22 -3.08028 0.00025 -0.00608 -0.00071 -0.00672 -3.08701 D23 0.00560 -0.00031 0.00225 -0.00593 -0.00374 0.00187 D24 2.98654 0.00011 0.00946 -0.00292 0.00653 2.99307 D25 0.93687 0.00003 0.00783 -0.00288 0.00494 0.94181 D26 -1.12780 0.00011 0.00800 -0.00258 0.00541 -1.12239 D27 0.89894 -0.00003 0.00796 -0.00345 0.00450 0.90344 D28 -1.15073 -0.00011 0.00632 -0.00341 0.00292 -1.14781 D29 3.06779 -0.00003 0.00650 -0.00311 0.00338 3.07117 D30 -1.13657 -0.00003 0.00790 -0.00142 0.00649 -1.13008 D31 3.09694 -0.00011 0.00626 -0.00137 0.00491 3.10185 D32 1.03228 -0.00003 0.00644 -0.00107 0.00537 1.03765 D33 -1.07113 0.00020 -0.01841 0.02688 0.00846 -1.06267 D34 2.04549 0.00012 -0.01854 0.02620 0.00767 2.05316 D35 1.00862 0.00023 -0.01616 0.02640 0.01023 1.01886 D36 -2.15793 0.00015 -0.01629 0.02572 0.00944 -2.14850 D37 3.05260 0.00021 -0.01644 0.02529 0.00885 3.06145 D38 -0.11395 0.00013 -0.01657 0.02461 0.00805 -0.10590 D39 3.05503 -0.00005 -0.00198 -0.00063 -0.00267 3.05236 D40 0.17286 0.00005 0.00093 -0.00067 0.00034 0.17320 D41 -0.11156 -0.00013 -0.00204 -0.00130 -0.00342 -0.11498 D42 -2.99373 -0.00003 0.00087 -0.00134 -0.00041 -2.99414 D43 -2.77602 0.00017 0.00493 0.00070 0.00560 -2.77043 D44 1.35046 -0.00017 0.00472 0.00087 0.00555 1.35600 D45 -0.72101 -0.00001 0.00489 0.00173 0.00659 -0.71442 D46 0.12475 0.00013 0.00157 0.00096 0.00257 0.12731 D47 -2.03196 -0.00021 0.00136 0.00113 0.00252 -2.02944 D48 2.17976 -0.00005 0.00153 0.00199 0.00356 2.18332 D49 -0.08912 -0.00031 0.01372 -0.00632 0.00741 -0.08171 D50 3.01546 -0.00026 0.01634 0.00075 0.01711 3.03257 D51 2.02284 -0.00035 0.01441 -0.00520 0.00919 2.03203 D52 -1.15576 -0.00031 0.01703 0.00187 0.01889 -1.13687 D53 -2.13272 -0.00025 0.01490 -0.00682 0.00808 -2.12464 D54 0.97186 -0.00020 0.01753 0.00025 0.01778 0.98964 D55 -2.72775 0.00003 -0.00139 0.00706 0.00567 -2.72207 D56 -0.67735 0.00009 -0.00079 0.00825 0.00746 -0.66989 D57 1.42852 -0.00015 -0.00248 0.00857 0.00609 1.43460 D58 1.47940 0.00002 -0.00165 0.00582 0.00417 1.48357 D59 -2.75339 0.00008 -0.00106 0.00701 0.00596 -2.74743 D60 -0.64752 -0.00015 -0.00274 0.00733 0.00458 -0.64294 D61 -0.65701 -0.00006 -0.00237 0.00661 0.00423 -0.65277 D62 1.39339 0.00000 -0.00178 0.00780 0.00602 1.39941 D63 -2.78393 -0.00024 -0.00347 0.00811 0.00464 -2.77928 D64 3.06940 -0.00037 -0.00516 -0.00175 -0.00698 3.06243 D65 0.20420 -0.00025 -0.01471 -0.00607 -0.02070 0.18350 D66 -0.11037 -0.00032 -0.00244 0.00559 0.00307 -0.10730 D67 -2.97557 -0.00019 -0.01199 0.00127 -0.01065 -2.98622 D68 -2.80985 -0.00095 -0.00800 -0.00379 -0.01179 -2.82165 D69 1.41579 -0.00066 -0.00907 -0.00434 -0.01341 1.40238 D70 -0.66748 -0.00033 -0.00793 -0.00413 -0.01207 -0.67954 D71 1.40611 0.00066 0.00250 -0.00027 0.00223 1.40834 D72 -1.87859 -0.00023 -0.00862 -0.00723 -0.01579 -1.89438 D73 2.27746 0.00001 -0.00835 -0.00699 -0.01528 2.26218 D74 0.22979 -0.00018 -0.00895 -0.00715 -0.01605 0.21374 D75 0.98540 -0.00031 0.00187 -0.00327 -0.00146 0.98394 D76 -1.14173 -0.00006 0.00214 -0.00304 -0.00095 -1.14268 D77 3.09378 -0.00025 0.00154 -0.00320 -0.00172 3.09206 D78 -2.79005 0.00002 0.00952 0.00646 0.01599 -2.77406 D79 0.34961 0.00008 0.01006 0.01329 0.02334 0.37295 D80 -0.62882 -0.00006 0.00949 0.00724 0.01674 -0.61208 D81 2.51084 0.00000 0.01003 0.01407 0.02409 2.53493 D82 1.39539 0.00010 0.00979 0.00717 0.01696 1.41235 D83 -1.74814 0.00017 0.01033 0.01399 0.02432 -1.72383 D84 -3.06724 0.00071 0.00179 0.00461 0.00638 -3.06086 D85 0.07236 0.00077 0.00228 0.01164 0.01394 0.08630 D86 1.63796 -0.00001 0.00847 -0.00142 0.00710 1.64506 D87 -2.51831 -0.00000 0.00748 -0.00236 0.00513 -2.51318 D88 -0.46359 -0.00013 0.00881 -0.00252 0.00632 -0.45727 D89 -1.23412 0.00020 0.01033 0.00618 0.01649 -1.21763 D90 0.89279 0.00021 0.00934 0.00523 0.01452 0.90731 D91 2.94750 0.00008 0.01067 0.00507 0.01572 2.96322 D92 0.14875 -0.00022 -0.00171 0.00803 0.00638 0.15512 D93 -3.00845 0.00011 0.00282 -0.00054 0.00236 -3.00609 D94 3.02836 -0.00041 -0.00368 0.00071 -0.00304 3.02531 D95 -0.12884 -0.00007 0.00085 -0.00786 -0.00706 -0.13590 D96 3.02534 -0.00016 0.03438 -0.01955 0.01483 3.04018 D97 -0.12393 -0.00001 0.03521 -0.01834 0.01687 -0.10705 D98 0.86954 -0.00015 0.03601 -0.01889 0.01712 0.88666 D99 -2.27973 0.00000 0.03684 -0.01768 0.01916 -2.26057 D100 -1.14336 -0.00010 0.03346 -0.01910 0.01436 -1.12900 D101 1.99055 0.00005 0.03429 -0.01789 0.01640 2.00696 D102 -3.12227 -0.00010 -0.00006 0.00130 0.00124 -3.12103 D103 0.01161 0.00004 0.00079 0.00251 0.00330 0.01491 D104 1.18945 -0.00055 -0.00744 0.00745 0.00003 1.18948 D105 -2.95369 -0.00026 -0.00744 0.00764 0.00019 -2.95350 D106 -0.85452 -0.00003 -0.00692 0.00820 0.00128 -0.85324 D107 -1.96771 -0.00023 -0.00283 -0.00110 -0.00392 -1.97164 D108 0.17233 0.00006 -0.00283 -0.00091 -0.00376 0.16857 D109 2.27150 0.00030 -0.00231 -0.00036 -0.00267 2.26883 D110 -1.41945 0.00054 -0.00185 0.00002 -0.00183 -1.42128 D111 1.81586 0.00043 -0.00488 -0.00337 -0.00826 1.80760 D112 2.74070 -0.00044 -0.00323 -0.00021 -0.00344 2.73726 D113 -0.30718 -0.00055 -0.00627 -0.00360 -0.00987 -0.31705 D114 0.63005 -0.00011 -0.00230 0.00001 -0.00228 0.62776 D115 -2.41783 -0.00021 -0.00534 -0.00338 -0.00871 -2.42654 D116 3.05984 0.00026 -0.00518 -0.00066 -0.00584 3.05400 D117 0.95171 0.00035 -0.00334 -0.00024 -0.00359 0.94812 D118 -1.10333 0.00016 -0.00435 -0.00032 -0.00468 -1.10801 D119 -1.07763 -0.00001 -0.00503 -0.00024 -0.00526 -1.08288 D120 3.09743 0.00008 -0.00319 0.00018 -0.00301 3.09442 D121 1.04239 -0.00011 -0.00420 0.00010 -0.00410 1.03829 D122 0.99473 -0.00013 -0.00592 -0.00121 -0.00714 0.98759 D123 -1.11340 -0.00004 -0.00409 -0.00080 -0.00489 -1.11829 D124 3.11475 -0.00023 -0.00510 -0.00088 -0.00598 3.10877 D125 -3.08882 -0.00005 -0.00003 0.00271 0.00269 -3.08613 D126 0.08410 -0.00005 0.00142 -0.00065 0.00077 0.08487 D127 -0.04229 0.00005 0.00306 0.00616 0.00923 -0.03306 D128 3.13063 0.00005 0.00451 0.00280 0.00731 3.13794 D129 3.03365 -0.00002 0.02355 0.00084 0.02440 3.05805 D130 -1.14130 0.00002 0.02341 0.00141 0.02482 -1.11649 D131 0.89452 0.00021 0.02433 0.00056 0.02489 0.91940 D132 -0.33936 0.00006 0.04068 0.00239 0.04307 -0.29630 D133 2.82800 0.00005 0.03733 0.00787 0.04521 2.87321 D134 1.80167 0.00016 0.04527 0.00485 0.05005 1.85172 D135 -1.31415 0.00015 0.04192 0.01033 0.05219 -1.26196 D136 -2.42968 0.00010 0.04483 0.00371 0.04861 -2.38107 D137 0.73769 0.00008 0.04148 0.00919 0.05075 0.78844 D138 -1.25958 0.00033 0.02618 0.01556 0.04177 -1.21781 D139 0.73752 0.00011 0.02537 0.01288 0.03829 0.77581 D140 2.90014 0.00011 0.01928 0.01206 0.03131 2.93145 D141 -1.38595 -0.00011 0.01848 0.00938 0.02783 -1.35812 D142 0.82091 0.00023 0.02059 0.01347 0.03405 0.85496 D143 2.81801 0.00001 0.01979 0.01079 0.03057 2.84858 D144 3.07320 -0.00010 -0.00302 -0.00523 -0.00822 3.06498 D145 0.93206 -0.00012 -0.00318 -0.00507 -0.00822 0.92383 D146 -1.10760 -0.00012 -0.00327 -0.00474 -0.00798 -1.11558 D147 -1.04890 0.00008 0.00131 -0.00255 -0.00129 -1.05019 D148 3.09314 0.00006 0.00115 -0.00239 -0.00129 3.09185 D149 1.05348 0.00006 0.00106 -0.00206 -0.00104 1.05244 D150 1.03120 -0.00000 -0.00066 -0.00362 -0.00426 1.02694 D151 -1.10994 -0.00002 -0.00081 -0.00346 -0.00426 -1.11421 D152 3.13358 -0.00002 -0.00090 -0.00313 -0.00401 3.12957 D153 3.08726 0.00021 0.00710 0.00156 0.00868 3.09594 D154 -0.02903 0.00019 0.00387 0.00692 0.01078 -0.01826 D155 2.94859 0.00001 0.00405 0.00026 0.00432 2.95291 D156 -1.16941 0.00008 0.00434 0.00089 0.00522 -1.16419 D157 0.87161 -0.00000 0.00497 0.00026 0.00522 0.87684 D158 -1.20505 -0.00001 0.00441 0.00021 0.00463 -1.20042 D159 0.96014 0.00006 0.00470 0.00084 0.00553 0.96567 D160 3.00116 -0.00002 0.00533 0.00020 0.00553 3.00670 D161 0.84189 -0.00008 0.00410 -0.00076 0.00335 0.84524 D162 3.00707 -0.00001 0.00439 -0.00013 0.00426 3.01133 D163 -1.23509 -0.00008 0.00502 -0.00076 0.00426 -1.23083 D164 2.65914 -0.00003 -0.02243 0.00136 -0.02106 2.63808 D165 -0.51415 -0.00004 -0.02390 0.00477 -0.01912 -0.53327 D166 0.48935 0.00001 -0.02190 0.00148 -0.02043 0.46892 D167 -2.68394 -0.00000 -0.02337 0.00489 -0.01849 -2.70244 D168 -1.54250 -0.00003 -0.02306 0.00189 -0.02116 -1.56366 D169 1.56739 -0.00004 -0.02452 0.00530 -0.01922 1.54817 Item Value Threshold Converged? Maximum Force 0.002728 0.002500 NO RMS Force 0.000322 0.001667 YES Maximum Displacement 0.218373 0.010000 NO RMS Displacement 0.048299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.116227 -3.534095 0.550527 2 6 0 8.633286 -2.217718 0.961363 3 6 0 8.745217 -2.140149 2.480199 4 8 0 9.460072 -2.843600 3.158628 5 8 0 7.998913 -1.139488 3.009431 6 6 0 7.203966 -1.959710 0.408203 7 6 0 7.117569 -0.736703 -0.521381 8 6 0 5.751992 -0.655855 -1.194485 9 8 0 5.333348 -1.544952 -1.931780 10 7 0 5.010778 0.451186 -0.901957 11 6 0 3.743401 0.710567 -1.554409 12 6 0 3.481817 2.229361 -1.404687 13 8 0 4.243218 2.933576 -0.745681 14 6 0 2.635077 -0.180972 -0.931236 15 16 0 1.234210 -0.439724 -2.123360 16 7 0 2.399317 2.715320 -2.064617 17 6 0 1.977707 4.097145 -1.937410 18 6 0 0.689876 4.319431 -1.142991 19 8 0 0.018923 5.320396 -1.254152 20 8 0 0.412541 3.293600 -0.325844 21 7 0 -3.513342 1.665191 2.210625 22 6 0 -4.110976 2.844868 2.795392 23 6 0 -5.413766 3.314237 2.153084 24 8 0 -6.081759 4.220283 2.592352 25 8 0 -5.738469 2.617443 1.040511 26 6 0 -2.560626 1.749924 1.255271 27 8 0 -2.021080 2.809890 0.927684 28 6 0 -2.184800 0.378017 0.622395 29 7 0 -3.288741 -0.162281 -0.172277 30 6 0 -0.934417 0.546014 -0.233651 31 16 0 -0.332599 -1.067618 -0.904178 32 6 0 -7.263280 -3.033403 -0.968462 33 6 0 -7.852743 -4.349387 -0.455366 34 8 0 -8.894427 -4.444766 0.156053 35 8 0 -7.059256 -5.410796 -0.730371 36 7 0 -8.248396 -1.955622 -1.002372 37 6 0 -6.058472 -2.639639 -0.084371 38 6 0 -5.356513 -1.385281 -0.611947 39 6 0 -4.342595 -0.831259 0.374900 40 8 0 -4.471473 -0.945331 1.597866 41 1 0 9.961206 -3.763878 1.069590 42 1 0 9.348904 -3.524053 -0.439911 43 1 0 9.281901 -1.386017 0.616698 44 1 0 8.180768 -1.146556 3.968124 45 1 0 6.900953 -2.850871 -0.148491 46 1 0 6.491360 -1.838250 1.229308 47 1 0 7.859032 -0.833644 -1.324916 48 1 0 7.347203 0.182684 0.029993 49 1 0 5.396795 1.243048 -0.398362 50 1 0 3.840776 0.456025 -2.619004 51 1 0 3.067439 -1.158638 -0.719628 52 1 0 2.249185 0.263824 -0.010211 53 1 0 1.749323 2.050137 -2.468624 54 1 0 1.829363 4.551191 -2.921979 55 1 0 2.787943 4.637569 -1.438916 56 1 0 -0.459364 3.424396 0.121702 57 1 0 -3.967056 0.757005 2.329583 58 1 0 -4.316229 2.678605 3.857131 59 1 0 -3.396724 3.669243 2.718389 60 1 0 -6.567706 3.012485 0.709807 61 1 0 -2.003193 -0.327586 1.442027 62 1 0 -3.218578 -0.094470 -1.178753 63 1 0 -0.145440 0.993364 0.369799 64 1 0 -1.128815 1.223413 -1.067749 65 1 0 -6.903462 -3.210721 -1.989427 66 1 0 -7.490936 -6.191138 -0.332511 67 1 0 -8.930591 -2.141422 -1.735707 68 1 0 -8.777078 -1.981770 -0.129635 69 1 0 -5.356622 -3.478869 -0.030966 70 1 0 -6.405745 -2.447355 0.936895 71 1 0 -4.880165 -1.583882 -1.580833 72 1 0 -6.115832 -0.611253 -0.782355 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883304 0.0262942 0.0228893 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4954.8018244454 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08375016 A.U. after 11 cycles Convg = 0.7917D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002888465 RMS 0.000414685 Step number 31 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.25D-01 RLast= 2.07D-01 DXMaxT set to 7.28D-01 Eigenvalues --- -27.25160 0.00138 0.00203 0.00230 0.00235 Eigenvalues --- 0.00237 0.00414 0.00451 0.00609 0.00715 Eigenvalues --- 0.00735 0.00795 0.01068 0.01372 0.01424 Eigenvalues --- 0.01427 0.01437 0.01492 0.01530 0.01728 Eigenvalues --- 0.01841 0.01939 0.02019 0.02028 0.02086 Eigenvalues --- 0.02133 0.02189 0.02224 0.02288 0.02323 Eigenvalues --- 0.02388 0.02594 0.02725 0.02955 0.03009 Eigenvalues --- 0.03200 0.03514 0.03576 0.03726 0.03888 Eigenvalues --- 0.03970 0.03994 0.03999 0.04250 0.04255 Eigenvalues --- 0.04353 0.04452 0.04551 0.04632 0.04706 Eigenvalues --- 0.04729 0.04782 0.04867 0.05002 0.05132 Eigenvalues --- 0.05195 0.05286 0.05351 0.05357 0.05459 Eigenvalues --- 0.05486 0.05528 0.05567 0.05736 0.05812 Eigenvalues --- 0.06534 0.06750 0.07015 0.07075 0.07264 Eigenvalues --- 0.07621 0.08079 0.08113 0.08291 0.08755 Eigenvalues --- 0.09479 0.09621 0.10727 0.10765 0.11213 Eigenvalues --- 0.11378 0.12060 0.12299 0.12737 0.12798 Eigenvalues --- 0.12941 0.13721 0.14051 0.14303 0.15394 Eigenvalues --- 0.15482 0.15697 0.15877 0.15976 0.15988 Eigenvalues --- 0.16003 0.16009 0.16022 0.16055 0.16277 Eigenvalues --- 0.16747 0.17154 0.17573 0.18448 0.18656 Eigenvalues --- 0.18711 0.19467 0.19706 0.20173 0.21079 Eigenvalues --- 0.21728 0.21931 0.21977 0.22078 0.22177 Eigenvalues --- 0.22367 0.23045 0.23256 0.23500 0.23606 Eigenvalues --- 0.24432 0.24748 0.24838 0.24903 0.24938 Eigenvalues --- 0.24994 0.25010 0.25033 0.25075 0.25146 Eigenvalues --- 0.25163 0.25223 0.25309 0.25745 0.26438 Eigenvalues --- 0.26529 0.26735 0.26899 0.27127 0.27181 Eigenvalues --- 0.27781 0.27846 0.28519 0.32494 0.34104 Eigenvalues --- 0.34133 0.34186 0.34205 0.34217 0.34258 Eigenvalues --- 0.34286 0.34297 0.34304 0.34331 0.34343 Eigenvalues --- 0.34365 0.34397 0.34455 0.34463 0.34468 Eigenvalues --- 0.34496 0.34531 0.34646 0.34861 0.35388 Eigenvalues --- 0.35764 0.35812 0.36980 0.37152 0.37675 Eigenvalues --- 0.38196 0.38319 0.38515 0.38771 0.43283 Eigenvalues --- 0.43926 0.43935 0.43981 0.44004 0.45265 Eigenvalues --- 0.46372 0.46866 0.47750 0.60074 0.60868 Eigenvalues --- 0.61201 0.62441 0.64208 0.66207 0.66531 Eigenvalues --- 0.66813 0.70743 0.73218 0.76649 0.76899 Eigenvalues --- 0.79255 0.80746 0.90099 0.91983 0.92304 Eigenvalues --- 0.92984 0.93307 0.93617 0.94111 0.94188 Eigenvalues --- 0.94488 0.95468 1.01255 1.19275 4.90991 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalue 1 out of range, new value = 27.251604 Eigenvector: 1 R1 0.00577 R2 -0.00103 R3 0.00568 R4 0.11795 R5 0.10482 R6 -0.02453 R7 -0.05864 R8 0.05626 R9 0.01356 R10 0.07426 R11 0.00803 R12 0.01726 R13 -0.01256 R14 0.01008 R15 -0.11068 R16 -0.00224 R17 0.00103 R18 -0.03354 R19 -0.02131 R20 0.01477 R21 -0.00999 R22 0.00263 R23 -0.05719 R24 0.00733 R25 -0.01801 R26 0.00665 R27 0.02540 R28 -0.07463 R29 -0.04845 R30 0.02660 R31 -0.01245 R32 -0.00947 R33 0.01088 R34 0.02107 R35 0.07932 R36 -0.03583 R37 0.00110 R38 0.03084 R39 0.03853 R40 -0.01872 R41 -0.00691 R42 0.00533 R43 0.00376 R44 0.03117 R45 -0.00604 R46 -0.03243 R47 -0.06609 R48 0.01030 R49 -0.05298 R50 -0.00218 R51 -0.04579 R52 -0.00360 R53 0.00888 R54 -0.00756 R55 -0.00223 R56 0.00101 R57 0.01201 R58 -0.00329 R59 -0.00710 R60 -0.00008 R61 0.00245 R62 -0.00420 R63 -0.00670 R64 -0.00776 R65 0.03585 R66 0.00022 R67 -0.00242 R68 -0.02690 R69 -0.00209 R70 -0.01222 R71 0.02381 A1 -0.00316 A2 0.02427 A3 -0.01417 A4 -0.15374 A5 -0.06889 A6 0.03201 A7 0.27729 A8 0.00776 A9 -0.07900 A10 -0.07570 A11 0.23911 A12 -0.15520 A13 0.02757 A14 0.28914 A15 -0.06826 A16 -0.12787 A17 -0.17267 A18 0.01906 A19 0.04484 A20 -0.04439 A21 0.01112 A22 0.03914 A23 -0.00421 A24 0.00343 A25 -0.00525 A26 0.07667 A27 -0.03430 A28 -0.04228 A29 -0.02610 A30 -0.03860 A31 0.06647 A32 -0.02236 A33 0.00243 A34 0.01929 A35 0.06673 A36 -0.00548 A37 -0.06022 A38 -0.03344 A39 0.14359 A40 -0.10898 A41 -0.13254 A42 0.02005 A43 0.03521 A44 -0.01306 A45 0.09002 A46 -0.00211 A47 0.08356 A48 -0.12490 A49 0.14625 A50 -0.02908 A51 0.02838 A52 -0.02908 A53 0.00856 A54 0.03304 A55 -0.05126 A56 0.00821 A57 0.03754 A58 -0.04933 A59 0.01174 A60 0.02263 A61 -0.01401 A62 -0.01508 A63 0.02967 A64 0.02534 A65 -0.01684 A66 -0.00416 A67 -0.00757 A68 -0.01076 A69 0.01413 A70 0.03445 A71 -0.03258 A72 -0.00205 A73 -0.00138 A74 0.07067 A75 -0.07762 A76 0.00643 A77 -0.05924 A78 0.09175 A79 -0.04143 A80 -0.03233 A81 0.04088 A82 -0.00211 A83 -0.04732 A84 0.03003 A85 0.01829 A86 -0.06751 A87 0.01792 A88 0.00953 A89 0.02702 A90 0.01081 A91 0.00555 A92 0.13878 A93 0.00793 A94 0.02004 A95 -0.02231 A96 -0.01126 A97 0.00289 A98 0.00212 A99 -0.02791 A100 0.00250 A101 0.02405 A102 -0.00728 A103 -0.00932 A104 0.00651 A105 0.00357 A106 0.01526 A107 -0.00366 A108 -0.00671 A109 -0.00488 A110 -0.00446 A111 0.00389 A112 -0.02451 A113 0.00625 A114 0.01481 A115 0.01011 A116 -0.00461 A117 -0.00109 A118 0.03846 A119 -0.06387 A120 0.02471 D1 0.07882 D2 -0.11771 D3 0.01223 D4 0.08346 D5 -0.11307 D6 0.01687 D7 -0.05059 D8 0.11404 D9 -0.06706 D10 0.09757 D11 -0.02138 D12 0.14325 D13 0.15749 D14 0.07355 D15 0.01916 D16 0.21166 D17 0.12772 D18 0.07333 D19 0.10003 D20 0.01609 D21 -0.03830 D22 -0.09203 D23 0.07022 D24 -0.03031 D25 -0.00538 D26 -0.02943 D27 -0.00966 D28 0.01528 D29 -0.00878 D30 0.02279 D31 0.04772 D32 0.02367 D33 0.02203 D34 0.02486 D35 0.00812 D36 0.01095 D37 0.00116 D38 0.00399 D39 0.01736 D40 -0.00063 D41 0.02210 D42 0.00412 D43 0.03213 D44 -0.03643 D45 0.02359 D46 0.03516 D47 -0.03341 D48 0.02662 D49 0.04096 D50 0.08548 D51 0.06903 D52 0.11356 D53 0.03331 D54 0.07783 D55 0.06690 D56 -0.01229 D57 0.01913 D58 0.04971 D59 -0.02947 D60 0.00195 D61 0.05580 D62 -0.02338 D63 0.00804 D64 -0.00693 D65 0.02960 D66 0.04039 D67 0.07693 D68 -0.06422 D69 -0.00636 D70 -0.04633 D71 0.06565 D72 0.07849 D73 0.03647 D74 0.03742 D75 0.06706 D76 0.02504 D77 0.02600 D78 0.01077 D79 0.02138 D80 0.01808 D81 0.02869 D82 0.01903 D83 0.02964 D84 -0.02620 D85 -0.01538 D86 0.00392 D87 -0.00098 D88 0.00402 D89 -0.00316 D90 -0.00806 D91 -0.00305 D92 0.04162 D93 0.01258 D94 0.04194 D95 0.01290 D96 0.00246 D97 -0.03121 D98 0.01294 D99 -0.02073 D100 0.00559 D101 -0.02808 D102 0.02448 D103 -0.00914 D104 0.03656 D105 0.01945 D106 0.04500 D107 0.00849 D108 -0.00862 D109 0.01692 D110 0.08608 D111 0.07160 D112 0.03226 D113 0.01778 D114 0.02816 D115 0.01369 D116 0.03198 D117 0.02937 D118 0.00608 D119 -0.00169 D120 -0.00430 D121 -0.02759 D122 0.02723 D123 0.02461 D124 0.00132 D125 0.01265 D126 0.03831 D127 0.02782 D128 0.05348 D129 -0.01947 D130 -0.02193 D131 0.00562 D132 -0.02644 D133 0.02680 D134 -0.02101 D135 0.03224 D136 -0.02015 D137 0.03309 D138 0.01772 D139 0.02060 D140 -0.00557 D141 -0.00269 D142 -0.00327 D143 -0.00039 D144 -0.00767 D145 -0.00920 D146 -0.00795 D147 0.00856 D148 0.00704 D149 0.00828 D150 0.00674 D151 0.00521 D152 0.00645 D153 -0.01802 D154 0.03519 D155 -0.00367 D156 -0.00379 D157 0.00721 D158 -0.00124 D159 -0.00137 D160 0.00963 D161 -0.00199 D162 -0.00211 D163 0.00889 D164 0.01961 D165 -0.00801 D166 0.02179 D167 -0.00583 D168 0.02025 D169 -0.00737 Cosine: 0.827 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.17621 -0.17621 Cosine: 1.000 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.05636883 RMS(Int)= 0.00086283 Iteration 2 RMS(Cart)= 0.00170605 RMS(Int)= 0.00001581 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00001580 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001580 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76111 -0.00005 0.00008 -0.00147 -0.00139 2.75973 R2 1.92364 -0.00000 -0.00001 -0.00026 -0.00027 1.92337 R3 1.92270 -0.00002 0.00001 -0.00020 -0.00019 1.92252 R4 2.88170 -0.00039 0.00041 -0.00034 0.00007 2.88177 R5 2.93700 -0.00045 0.00024 0.00220 0.00244 2.93944 R6 2.09685 0.00019 -0.00018 -0.00040 -0.00058 2.09627 R7 2.28815 0.00045 -0.00004 -0.00026 -0.00030 2.28785 R8 2.56222 -0.00048 -0.00016 0.00010 -0.00006 2.56216 R9 1.84402 -0.00005 0.00008 -0.00010 -0.00002 1.84400 R10 2.90756 -0.00040 0.00002 -0.00133 -0.00131 2.90625 R11 2.06655 -0.00002 0.00001 -0.00040 -0.00039 2.06615 R12 2.06731 0.00004 -0.00010 0.00030 0.00020 2.06750 R13 2.88108 -0.00003 -0.00004 -0.00008 -0.00012 2.88096 R14 2.07426 0.00005 0.00000 0.00091 0.00091 2.07516 R15 2.07183 0.00030 -0.00004 -0.00052 -0.00056 2.07127 R16 2.32164 -0.00001 -0.00004 -0.00008 -0.00011 2.32153 R17 2.57760 0.00005 0.00019 0.00007 0.00026 2.57786 R18 2.73796 -0.00016 -0.00009 -0.00085 -0.00094 2.73702 R19 1.91755 0.00005 -0.00006 -0.00043 -0.00049 1.91706 R20 2.92607 -0.00054 0.00019 0.00013 0.00031 2.92639 R21 2.93460 -0.00032 0.00010 0.00037 0.00047 2.93507 R22 2.07667 -0.00003 0.00004 0.00003 0.00008 2.07674 R23 2.32209 0.00021 -0.00004 0.00009 0.00005 2.32214 R24 2.56576 -0.00010 -0.00000 -0.00104 -0.00104 2.56472 R25 3.51029 -0.00023 -0.00033 -0.00154 -0.00187 3.50841 R26 2.05932 -0.00004 0.00005 0.00015 0.00020 2.05952 R27 2.06581 -0.00009 0.00007 0.00021 0.00029 2.06610 R28 3.93478 -0.00015 0.00010 0.00037 0.00047 3.93525 R29 2.74067 -0.00025 0.00003 -0.00035 -0.00032 2.74036 R30 1.91617 -0.00005 0.00004 -0.00030 -0.00026 1.91591 R31 2.89012 0.00004 -0.00009 -0.00032 -0.00041 2.88971 R32 2.06797 0.00003 -0.00003 -0.00012 -0.00015 2.06782 R33 2.06753 -0.00003 0.00004 0.00021 0.00025 2.06779 R34 2.28685 -0.00010 -0.00002 -0.00009 -0.00012 2.28674 R35 2.53320 0.00070 0.00042 0.00113 0.00155 2.53475 R36 1.86846 -0.00021 -0.00022 -0.00105 -0.00127 1.86719 R37 2.73244 -0.00026 0.00037 0.00070 0.00107 2.73351 R38 2.55466 -0.00036 0.00030 0.00124 0.00154 2.55620 R39 1.93160 -0.00007 -0.00001 0.00012 0.00012 1.93172 R40 2.88462 0.00023 0.00006 0.00063 0.00070 2.88532 R41 2.06755 0.00013 0.00001 -0.00080 -0.00078 2.06677 R42 2.06636 -0.00009 -0.00005 0.00055 0.00049 2.06686 R43 2.28344 -0.00013 0.00001 0.00007 0.00007 2.28351 R44 2.55552 0.00013 -0.00010 -0.00105 -0.00115 2.55437 R45 1.84484 0.00003 0.00004 0.00002 0.00007 1.84491 R46 2.33131 0.00029 -0.00012 -0.00053 -0.00065 2.33066 R47 2.94210 -0.00009 -0.00037 -0.00185 -0.00222 2.93988 R48 2.76579 -0.00018 0.00013 0.00087 0.00100 2.76679 R49 2.88113 0.00001 0.00002 -0.00036 -0.00034 2.88079 R50 2.07238 -0.00000 0.00000 -0.00014 -0.00014 2.07224 R51 2.57554 -0.00007 0.00012 0.00015 0.00027 2.57581 R52 1.91088 0.00003 0.00001 -0.00009 -0.00008 1.91081 R53 3.49247 0.00018 0.00027 0.00075 0.00102 3.49348 R54 2.05864 -0.00007 -0.00006 -0.00036 -0.00042 2.05822 R55 2.06351 0.00018 0.00009 0.00049 0.00057 2.06408 R56 2.89230 0.00027 0.00024 0.00069 0.00094 2.89324 R57 2.76005 -0.00061 -0.00011 -0.00100 -0.00111 2.75894 R58 2.92036 -0.00010 -0.00017 -0.00067 -0.00083 2.91953 R59 2.07292 0.00014 0.00019 0.00057 0.00077 2.07368 R60 2.28964 -0.00006 0.00005 0.00022 0.00026 2.28990 R61 2.55766 0.00009 -0.00027 -0.00175 -0.00202 2.55563 R62 1.84534 -0.00009 0.00005 -0.00002 0.00003 1.84537 R63 1.92501 0.00006 -0.00004 -0.00004 -0.00008 1.92493 R64 1.92887 -0.00006 -0.00005 -0.00018 -0.00023 1.92864 R65 2.89350 -0.00016 0.00019 -0.00014 0.00006 2.89356 R66 2.06988 -0.00012 -0.00008 -0.00037 -0.00044 2.06944 R67 2.07057 0.00006 0.00005 0.00015 0.00020 2.07077 R68 2.87141 0.00007 0.00003 -0.00004 -0.00000 2.87141 R69 2.07448 -0.00001 -0.00004 -0.00010 -0.00014 2.07434 R70 2.07416 0.00009 -0.00008 0.00010 0.00002 2.07419 R71 2.33385 0.00011 -0.00008 -0.00009 -0.00017 2.33367 A1 1.91172 -0.00010 0.00000 0.00186 0.00186 1.91358 A2 1.91815 -0.00015 -0.00003 0.00095 0.00092 1.91907 A3 1.88470 0.00015 -0.00016 0.00137 0.00121 1.88591 A4 1.87719 0.00049 -0.00041 0.00164 0.00124 1.87843 A5 1.93206 0.00017 -0.00012 0.00006 -0.00005 1.93201 A6 1.97659 -0.00003 -0.00023 0.00203 0.00180 1.97839 A7 1.99715 -0.00076 0.00027 -0.00373 -0.00346 1.99368 A8 1.80117 -0.00016 0.00054 0.00162 0.00215 1.80332 A9 1.87821 0.00025 -0.00002 -0.00154 -0.00156 1.87666 A10 2.17955 0.00003 -0.00032 0.00281 0.00249 2.18203 A11 1.96699 -0.00093 0.00067 -0.00338 -0.00271 1.96428 A12 2.13533 0.00087 -0.00033 0.00078 0.00045 2.13578 A13 1.84996 -0.00027 0.00019 -0.00058 -0.00039 1.84958 A14 1.98082 -0.00073 0.00005 0.00122 0.00128 1.98209 A15 1.87625 0.00015 0.00025 0.00020 0.00045 1.87670 A16 1.92874 0.00037 -0.00008 -0.00026 -0.00033 1.92841 A17 1.90142 0.00053 0.00000 -0.00003 -0.00003 1.90140 A18 1.90566 -0.00016 0.00007 -0.00042 -0.00034 1.90532 A19 1.86719 -0.00012 -0.00033 -0.00083 -0.00116 1.86603 A20 1.93819 -0.00019 0.00026 0.00081 0.00107 1.93926 A21 1.91150 -0.00005 0.00012 -0.00092 -0.00080 1.91070 A22 1.92939 0.00004 -0.00005 0.00125 0.00120 1.93059 A23 1.86140 0.00014 0.00004 0.00035 0.00039 1.86179 A24 1.94461 0.00012 -0.00027 0.00025 -0.00002 1.94459 A25 1.87626 -0.00005 -0.00010 -0.00191 -0.00201 1.87424 A26 2.13151 -0.00041 0.00036 0.00065 0.00100 2.13251 A27 2.02093 0.00027 -0.00021 0.00030 0.00007 2.02100 A28 2.13044 0.00014 -0.00015 -0.00073 -0.00090 2.12955 A29 2.12241 0.00013 -0.00023 -0.00072 -0.00095 2.12146 A30 2.13302 0.00019 -0.00011 0.00067 0.00056 2.13358 A31 2.00044 -0.00034 0.00022 0.00112 0.00133 2.00177 A32 1.85441 0.00090 0.00017 0.00042 0.00060 1.85501 A33 1.91858 0.00082 0.00026 0.00218 0.00244 1.92102 A34 1.89365 -0.00042 -0.00026 -0.00079 -0.00105 1.89260 A35 1.98641 -0.00233 -0.00021 -0.00194 -0.00215 1.98426 A36 1.91329 0.00051 0.00018 0.00184 0.00203 1.91532 A37 1.89549 0.00057 -0.00015 -0.00162 -0.00176 1.89372 A38 2.10518 0.00069 -0.00000 -0.00128 -0.00128 2.10389 A39 2.02502 -0.00176 0.00042 0.00249 0.00291 2.02792 A40 2.15264 0.00109 -0.00037 -0.00111 -0.00149 2.15115 A41 1.93978 -0.00018 0.00008 -0.00042 -0.00034 1.93944 A42 1.88580 0.00075 0.00012 0.00031 0.00043 1.88622 A43 1.93525 -0.00064 -0.00004 -0.00032 -0.00035 1.93489 A44 1.87429 0.00033 0.00016 0.00070 0.00086 1.87515 A45 1.90834 -0.00017 -0.00008 0.00029 0.00021 1.90854 A46 1.91930 -0.00004 -0.00024 -0.00053 -0.00077 1.91853 A47 1.80669 -0.00096 -0.00016 0.00100 0.00083 1.80752 A48 2.12958 0.00103 -0.00018 -0.00117 -0.00140 2.12819 A49 2.06002 -0.00045 0.00071 0.00513 0.00580 2.06581 A50 2.06420 -0.00062 0.00004 -0.00080 -0.00081 2.06339 A51 2.01399 -0.00160 -0.00007 -0.00258 -0.00266 2.01134 A52 1.93458 0.00059 0.00024 0.00183 0.00207 1.93665 A53 1.87057 0.00031 -0.00014 -0.00094 -0.00109 1.86948 A54 1.86804 0.00017 -0.00017 0.00032 0.00015 1.86819 A55 1.89139 0.00078 0.00009 0.00076 0.00084 1.89223 A56 1.88113 -0.00017 0.00007 0.00082 0.00090 1.88202 A57 2.14049 0.00005 0.00004 0.00082 0.00086 2.14135 A58 1.96019 -0.00014 0.00005 -0.00016 -0.00011 1.96008 A59 2.18250 0.00010 -0.00009 -0.00064 -0.00074 2.18176 A60 1.93599 0.00016 -0.00092 -0.00214 -0.00305 1.93293 A61 2.12462 0.00018 -0.00010 -0.00285 -0.00310 2.12152 A62 2.08789 0.00009 -0.00031 -0.00211 -0.00258 2.08531 A63 2.03840 -0.00030 0.00002 -0.00238 -0.00252 2.03588 A64 2.01911 0.00035 -0.00005 0.00234 0.00229 2.02140 A65 1.92412 -0.00010 -0.00022 0.00015 -0.00007 1.92404 A66 1.89296 -0.00002 -0.00018 -0.00170 -0.00188 1.89108 A67 1.87020 -0.00004 -0.00010 -0.00010 -0.00020 1.86999 A68 1.87133 -0.00012 0.00023 -0.00091 -0.00068 1.87065 A69 1.88120 -0.00011 0.00037 0.00010 0.00047 1.88167 A70 2.15245 -0.00073 0.00040 -0.00160 -0.00121 2.15124 A71 1.97433 0.00070 -0.00036 0.00164 0.00128 1.97560 A72 2.15640 0.00003 -0.00005 -0.00009 -0.00015 2.15625 A73 1.84850 -0.00010 0.00023 -0.00025 -0.00002 1.84848 A74 2.15283 -0.00006 0.00034 -0.00021 0.00013 2.15296 A75 1.98467 -0.00033 -0.00001 0.00047 0.00045 1.98513 A76 2.14551 0.00039 -0.00034 -0.00024 -0.00058 2.14493 A77 1.94328 -0.00010 -0.00001 -0.00125 -0.00126 1.94202 A78 1.90617 -0.00024 0.00030 0.00087 0.00117 1.90733 A79 1.87877 0.00016 0.00004 0.00133 0.00136 1.88013 A80 1.93308 0.00037 -0.00014 -0.00154 -0.00167 1.93140 A81 1.86836 -0.00023 -0.00019 0.00003 -0.00017 1.86819 A82 1.93342 0.00004 -0.00000 0.00063 0.00063 1.93405 A83 2.14890 -0.00044 -0.00018 0.00071 0.00050 2.14940 A84 2.05255 0.00019 0.00018 0.00026 0.00041 2.05296 A85 2.07850 0.00026 0.00009 -0.00005 0.00002 2.07852 A86 1.95472 0.00073 -0.00026 -0.00127 -0.00154 1.95319 A87 1.90518 -0.00019 0.00041 0.00064 0.00104 1.90623 A88 1.92969 -0.00009 -0.00014 0.00042 0.00029 1.92998 A89 1.90041 -0.00023 -0.00040 -0.00143 -0.00184 1.89857 A90 1.89914 -0.00024 0.00038 0.00131 0.00168 1.90082 A91 1.87268 -0.00002 0.00002 0.00038 0.00040 1.87308 A92 1.76622 -0.00289 0.00003 -0.00012 -0.00009 1.76613 A93 1.96330 0.00022 0.00022 0.00205 0.00226 1.96556 A94 1.90451 -0.00016 0.00122 0.00143 0.00265 1.90716 A95 1.87482 0.00007 -0.00101 -0.00138 -0.00239 1.87243 A96 1.92954 -0.00005 0.00017 -0.00036 -0.00021 1.92933 A97 1.89538 -0.00009 -0.00036 -0.00087 -0.00123 1.89416 A98 1.89433 0.00002 -0.00029 -0.00102 -0.00131 1.89302 A99 2.17483 0.00071 0.00005 0.00153 0.00157 2.17640 A100 1.96100 -0.00060 -0.00002 -0.00142 -0.00145 1.95956 A101 2.14699 -0.00009 -0.00003 0.00009 0.00005 2.14704 A102 1.85952 0.00005 -0.00002 0.00028 0.00025 1.85978 A103 1.91114 0.00015 -0.00030 -0.00061 -0.00092 1.91023 A104 1.88662 0.00011 0.00009 0.00001 0.00010 1.88672 A105 1.83795 -0.00028 -0.00043 -0.00294 -0.00338 1.83457 A106 1.94876 0.00001 0.00019 -0.00011 0.00008 1.94884 A107 1.90945 -0.00005 -0.00001 0.00031 0.00031 1.90976 A108 1.90799 0.00011 0.00010 0.00030 0.00040 1.90840 A109 1.92913 0.00005 -0.00010 0.00032 0.00022 1.92935 A110 1.89936 -0.00012 -0.00012 -0.00063 -0.00075 1.89862 A111 1.86722 0.00000 -0.00008 -0.00020 -0.00028 1.86694 A112 1.96149 -0.00005 -0.00033 -0.00039 -0.00072 1.96077 A113 1.93353 -0.00001 -0.00012 -0.00016 -0.00028 1.93325 A114 1.89025 -0.00002 0.00018 0.00068 0.00085 1.89111 A115 1.92797 0.00006 0.00037 0.00042 0.00079 1.92876 A116 1.88108 0.00006 -0.00006 0.00022 0.00016 1.88124 A117 1.86580 -0.00004 -0.00003 -0.00077 -0.00080 1.86500 A118 2.01993 0.00012 0.00025 0.00001 0.00026 2.02019 A119 2.12185 -0.00008 -0.00011 0.00026 0.00014 2.12199 A120 2.14101 -0.00005 -0.00013 -0.00039 -0.00052 2.14049 D1 -0.74884 -0.00015 -0.00126 0.00899 0.00774 -0.74110 D2 -2.94232 0.00035 -0.00123 0.01250 0.01127 -2.93105 D3 1.22975 -0.00007 -0.00097 0.01303 0.01206 1.24181 D4 -2.81674 -0.00018 -0.00105 0.00563 0.00458 -2.81216 D5 1.27296 0.00033 -0.00103 0.00914 0.00811 1.28107 D6 -0.83815 -0.00009 -0.00076 0.00966 0.00890 -0.82925 D7 0.35464 0.00019 0.00205 -0.04478 -0.04273 0.31191 D8 -2.84124 -0.00048 0.00259 -0.04045 -0.03786 -2.87910 D9 2.50884 0.00025 0.00177 -0.04599 -0.04422 2.46463 D10 -0.68704 -0.00041 0.00232 -0.04166 -0.03934 -0.72639 D11 -1.73913 0.00008 0.00222 -0.04866 -0.04644 -1.78557 D12 1.34817 -0.00058 0.00276 -0.04433 -0.04157 1.30660 D13 -2.08762 -0.00059 -0.00416 -0.00638 -0.01054 -2.09816 D14 0.01628 -0.00028 -0.00395 -0.00551 -0.00946 0.00682 D15 2.04816 -0.00013 -0.00424 -0.00653 -0.01076 2.03740 D16 2.07116 -0.00081 -0.00373 -0.00588 -0.00962 2.06154 D17 -2.10813 -0.00050 -0.00352 -0.00502 -0.00854 -2.11667 D18 -0.07624 -0.00035 -0.00381 -0.00603 -0.00984 -0.08609 D19 0.08082 -0.00036 -0.00453 -0.00484 -0.00937 0.07146 D20 2.18473 -0.00004 -0.00432 -0.00397 -0.00829 2.17644 D21 -2.06658 0.00010 -0.00461 -0.00499 -0.00959 -2.07617 D22 -3.08701 0.00042 -0.00118 -0.00559 -0.00677 -3.09378 D23 0.00187 -0.00026 -0.00066 -0.00131 -0.00197 -0.00010 D24 2.99307 0.00005 0.00115 -0.00752 -0.00637 2.98670 D25 0.94181 0.00003 0.00087 -0.00787 -0.00700 0.93481 D26 -1.12239 0.00010 0.00095 -0.00572 -0.00476 -1.12715 D27 0.90344 -0.00004 0.00079 -0.00854 -0.00775 0.89570 D28 -1.14781 -0.00007 0.00051 -0.00889 -0.00838 -1.15619 D29 3.07117 0.00001 0.00060 -0.00674 -0.00614 3.06503 D30 -1.13008 -0.00011 0.00114 -0.00730 -0.00616 -1.13624 D31 3.10185 -0.00013 0.00086 -0.00765 -0.00679 3.09506 D32 1.03765 -0.00006 0.00095 -0.00550 -0.00455 1.03310 D33 -1.06267 0.00020 0.00149 0.06972 0.07121 -0.99146 D34 2.05316 0.00020 0.00135 0.07882 0.08017 2.13333 D35 1.01886 0.00011 0.00180 0.06928 0.07108 1.08994 D36 -2.14850 0.00011 0.00166 0.07838 0.08004 -2.06845 D37 3.06145 0.00020 0.00156 0.06733 0.06889 3.13034 D38 -0.10590 0.00020 0.00142 0.07643 0.07785 -0.02805 D39 3.05236 -0.00008 -0.00047 -0.00835 -0.00882 3.04354 D40 0.17320 0.00006 0.00006 -0.01356 -0.01350 0.15970 D41 -0.11498 -0.00009 -0.00060 0.00076 0.00016 -0.11482 D42 -2.99414 0.00005 -0.00007 -0.00445 -0.00453 -2.99866 D43 -2.77043 -0.00090 0.00099 0.00274 0.00372 -2.76670 D44 1.35600 0.00088 0.00098 0.00354 0.00452 1.36053 D45 -0.71442 -0.00004 0.00116 0.00471 0.00587 -0.70855 D46 0.12731 -0.00097 0.00045 0.00754 0.00800 0.13531 D47 -2.02944 0.00082 0.00044 0.00835 0.00880 -2.02065 D48 2.18332 -0.00010 0.00063 0.00952 0.01015 2.19347 D49 -0.08171 -0.00044 0.00131 0.00282 0.00412 -0.07759 D50 3.03257 -0.00010 0.00301 0.00687 0.00989 3.04246 D51 2.03203 -0.00021 0.00162 0.00465 0.00627 2.03831 D52 -1.13687 0.00013 0.00333 0.00871 0.01204 -1.12483 D53 -2.12464 -0.00071 0.00142 0.00258 0.00400 -2.12064 D54 0.98964 -0.00037 0.00313 0.00664 0.00977 0.99941 D55 -2.72207 -0.00069 0.00100 0.00276 0.00376 -2.71831 D56 -0.66989 0.00007 0.00131 0.00355 0.00487 -0.66502 D57 1.43460 0.00010 0.00107 0.00291 0.00398 1.43859 D58 1.48357 -0.00088 0.00073 0.00196 0.00270 1.48627 D59 -2.74743 -0.00013 0.00105 0.00276 0.00381 -2.74362 D60 -0.64294 -0.00010 0.00081 0.00211 0.00292 -0.64002 D61 -0.65277 -0.00038 0.00075 0.00210 0.00284 -0.64993 D62 1.39941 0.00037 0.00106 0.00289 0.00395 1.40336 D63 -2.77928 0.00041 0.00082 0.00225 0.00306 -2.77622 D64 3.06243 -0.00118 -0.00123 -0.00809 -0.00930 3.05313 D65 0.18350 -0.00087 -0.00365 -0.02181 -0.02547 0.15803 D66 -0.10730 -0.00084 0.00054 -0.00391 -0.00335 -0.11065 D67 -2.98622 -0.00052 -0.00188 -0.01763 -0.01953 -3.00575 D68 -2.82165 0.00187 -0.00208 -0.00475 -0.00682 -2.82847 D69 1.40238 0.00086 -0.00236 -0.00531 -0.00767 1.39471 D70 -0.67954 0.00082 -0.00213 -0.00523 -0.00736 -0.68690 D71 1.40834 -0.00071 0.00039 -0.00129 -0.00090 1.40744 D72 -1.89438 -0.00049 -0.00278 -0.02022 -0.02300 -1.91738 D73 2.26218 -0.00000 -0.00269 -0.02018 -0.02287 2.23932 D74 0.21374 -0.00029 -0.00283 -0.02161 -0.02443 0.18931 D75 0.98394 -0.00078 -0.00026 -0.00562 -0.00589 0.97805 D76 -1.14268 -0.00029 -0.00017 -0.00558 -0.00576 -1.14844 D77 3.09206 -0.00058 -0.00030 -0.00701 -0.00732 3.08474 D78 -2.77406 0.00020 0.00282 0.03555 0.03837 -2.73569 D79 0.37295 -0.00023 0.00411 0.03048 0.03460 0.40754 D80 -0.61208 0.00000 0.00295 0.03641 0.03936 -0.57273 D81 2.53493 -0.00043 0.00424 0.03133 0.03558 2.57050 D82 1.41235 0.00028 0.00299 0.03791 0.04090 1.45325 D83 -1.72383 -0.00015 0.00428 0.03284 0.03713 -1.68670 D84 -3.06086 0.00096 0.00112 0.01544 0.01656 -3.04430 D85 0.08630 0.00051 0.00246 0.01022 0.01267 0.09897 D86 1.64506 -0.00007 0.00125 -0.02422 -0.02296 1.62210 D87 -2.51318 0.00005 0.00090 -0.02252 -0.02161 -2.53479 D88 -0.45727 -0.00014 0.00111 -0.02332 -0.02220 -0.47946 D89 -1.21763 0.00009 0.00291 0.00716 0.01006 -1.20758 D90 0.90731 0.00021 0.00256 0.00886 0.01141 0.91872 D91 2.96322 0.00002 0.00277 0.00806 0.01082 2.97404 D92 0.15512 -0.00028 0.00112 0.01627 0.01739 0.17251 D93 -3.00609 0.00013 0.00042 0.01706 0.01747 -2.98862 D94 3.02531 -0.00038 -0.00054 -0.01422 -0.01475 3.01056 D95 -0.13590 0.00003 -0.00124 -0.01343 -0.01466 -0.15056 D96 3.04018 -0.00017 0.00261 -0.06013 -0.05752 2.98266 D97 -0.10705 -0.00004 0.00297 -0.06931 -0.06634 -0.17339 D98 0.88666 -0.00025 0.00302 -0.06186 -0.05884 0.82782 D99 -2.26057 -0.00012 0.00338 -0.07104 -0.06766 -2.32823 D100 -1.12900 -0.00005 0.00253 -0.06148 -0.05895 -1.18795 D101 2.00696 0.00008 0.00289 -0.07066 -0.06777 1.93919 D102 -3.12103 -0.00018 0.00022 0.00975 0.00997 -3.11106 D103 0.01491 -0.00006 0.00058 0.00054 0.00112 0.01603 D104 1.18948 -0.00053 0.00001 0.01712 0.01713 1.20661 D105 -2.95350 -0.00028 0.00003 0.01495 0.01498 -2.93852 D106 -0.85324 -0.00028 0.00023 0.01699 0.01722 -0.83602 D107 -1.97164 -0.00012 -0.00069 0.01791 0.01722 -1.95441 D108 0.16857 0.00012 -0.00066 0.01574 0.01508 0.18364 D109 2.26883 0.00012 -0.00047 0.01778 0.01731 2.28614 D110 -1.42128 -0.00007 -0.00032 0.00325 0.00293 -1.41835 D111 1.80760 -0.00016 -0.00145 -0.00922 -0.01067 1.79692 D112 2.73726 0.00004 -0.00061 0.00407 0.00347 2.74073 D113 -0.31705 -0.00005 -0.00174 -0.00840 -0.01014 -0.32719 D114 0.62776 -0.00008 -0.00040 0.00418 0.00378 0.63155 D115 -2.42654 -0.00017 -0.00153 -0.00829 -0.00983 -2.43637 D116 3.05400 0.00002 -0.00103 0.00448 0.00346 3.05746 D117 0.94812 -0.00004 -0.00063 0.00668 0.00604 0.95417 D118 -1.10801 0.00016 -0.00082 0.00558 0.00476 -1.10325 D119 -1.08288 -0.00002 -0.00093 0.00248 0.00155 -1.08133 D120 3.09442 -0.00008 -0.00053 0.00467 0.00414 3.09856 D121 1.03829 0.00011 -0.00072 0.00358 0.00285 1.04114 D122 0.98759 -0.00005 -0.00126 0.00194 0.00068 0.98827 D123 -1.11829 -0.00011 -0.00086 0.00413 0.00327 -1.11502 D124 3.10877 0.00009 -0.00105 0.00303 0.00198 3.11074 D125 -3.08613 -0.00015 0.00047 -0.00756 -0.00708 -3.09322 D126 0.08487 -0.00011 0.00014 -0.00292 -0.00279 0.08208 D127 -0.03306 -0.00006 0.00163 0.00511 0.00673 -0.02633 D128 3.13794 -0.00002 0.00129 0.00974 0.01103 -3.13421 D129 3.05805 0.00009 0.00430 0.01450 0.01880 3.07684 D130 -1.11649 0.00016 0.00437 0.01352 0.01789 -1.09860 D131 0.91940 -0.00012 0.00439 0.01390 0.01828 0.93768 D132 -0.29630 0.00023 0.00759 0.01148 0.01907 -0.27723 D133 2.87321 -0.00013 0.00797 0.00367 0.01163 2.88484 D134 1.85172 0.00020 0.00882 0.01345 0.02228 1.87400 D135 -1.26196 -0.00015 0.00920 0.00563 0.01483 -1.24712 D136 -2.38107 0.00017 0.00856 0.01224 0.02080 -2.36026 D137 0.78844 -0.00018 0.00894 0.00442 0.01336 0.80180 D138 -1.21781 0.00006 0.00736 0.01361 0.02097 -1.19684 D139 0.77581 -0.00014 0.00675 0.00982 0.01657 0.79238 D140 2.93145 0.00015 0.00552 0.01058 0.01609 2.94754 D141 -1.35812 -0.00005 0.00490 0.00679 0.01169 -1.34643 D142 0.85496 0.00022 0.00600 0.01257 0.01857 0.87353 D143 2.84858 0.00002 0.00539 0.00878 0.01417 2.86275 D144 3.06498 -0.00002 -0.00145 -0.00230 -0.00375 3.06123 D145 0.92383 -0.00005 -0.00145 -0.00285 -0.00430 0.91954 D146 -1.11558 -0.00009 -0.00141 -0.00296 -0.00437 -1.11995 D147 -1.05019 0.00011 -0.00023 0.00103 0.00080 -1.04939 D148 3.09185 0.00008 -0.00023 0.00048 0.00026 3.09211 D149 1.05244 0.00004 -0.00018 0.00037 0.00019 1.05263 D150 1.02694 -0.00002 -0.00075 -0.00087 -0.00162 1.02532 D151 -1.11421 -0.00005 -0.00075 -0.00142 -0.00217 -1.11637 D152 3.12957 -0.00009 -0.00071 -0.00153 -0.00224 3.12733 D153 3.09594 0.00026 0.00153 0.00887 0.01040 3.10634 D154 -0.01826 -0.00011 0.00190 0.00117 0.00308 -0.01518 D155 2.95291 -0.00000 0.00076 -0.00681 -0.00605 2.94686 D156 -1.16419 0.00003 0.00092 -0.00667 -0.00575 -1.16994 D157 0.87684 -0.00003 0.00092 -0.00729 -0.00637 0.87047 D158 -1.20042 -0.00003 0.00082 -0.00627 -0.00545 -1.20587 D159 0.96567 0.00000 0.00097 -0.00613 -0.00515 0.96052 D160 3.00670 -0.00006 0.00097 -0.00674 -0.00577 3.00093 D161 0.84524 -0.00006 0.00059 -0.00670 -0.00611 0.83913 D162 3.01133 -0.00003 0.00075 -0.00656 -0.00581 3.00552 D163 -1.23083 -0.00010 0.00075 -0.00717 -0.00642 -1.23725 D164 2.63808 0.00001 -0.00371 0.00852 0.00481 2.64289 D165 -0.53327 -0.00003 -0.00337 0.00384 0.00048 -0.53280 D166 0.46892 0.00001 -0.00360 0.00870 0.00510 0.47402 D167 -2.70244 -0.00003 -0.00326 0.00402 0.00077 -2.70167 D168 -1.56366 -0.00001 -0.00373 0.00927 0.00554 -1.55813 D169 1.54817 -0.00005 -0.00339 0.00459 0.00120 1.54937 Item Value Threshold Converged? Maximum Force 0.002888 0.002500 NO RMS Force 0.000415 0.001667 YES Maximum Displacement 0.280844 0.010000 NO RMS Displacement 0.056343 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.211061 -3.484202 0.410331 2 6 0 8.686826 -2.214890 0.907071 3 6 0 8.791697 -2.235628 2.428284 4 8 0 9.493788 -2.987937 3.066123 5 8 0 8.048340 -1.264654 3.013885 6 6 0 7.248466 -1.966160 0.369681 7 6 0 7.117350 -0.680492 -0.464027 8 6 0 5.753570 -0.601618 -1.140861 9 8 0 5.343634 -1.483472 -1.891525 10 7 0 5.006838 0.500941 -0.844815 11 6 0 3.746198 0.762908 -1.508090 12 6 0 3.480454 2.280489 -1.351826 13 8 0 4.237226 2.981499 -0.684077 14 6 0 2.629823 -0.131646 -0.903263 15 16 0 1.246777 -0.386692 -2.115282 16 7 0 2.398183 2.769848 -2.008474 17 6 0 1.971015 4.147967 -1.862841 18 6 0 0.663346 4.347727 -1.095731 19 8 0 -0.029157 5.331025 -1.229455 20 8 0 0.391842 3.321006 -0.276404 21 7 0 -3.529838 1.645667 2.218963 22 6 0 -4.156503 2.816111 2.793205 23 6 0 -5.466725 3.255072 2.143676 24 8 0 -6.182758 4.110385 2.608352 25 8 0 -5.733513 2.603285 0.989931 26 6 0 -2.593072 1.748479 1.248576 27 8 0 -2.081086 2.818507 0.910916 28 6 0 -2.197873 0.384819 0.612572 29 7 0 -3.295387 -0.167927 -0.183415 30 6 0 -0.952004 0.571902 -0.245770 31 16 0 -0.333917 -1.033124 -0.923595 32 6 0 -7.255874 -3.060288 -0.978523 33 6 0 -7.836440 -4.384434 -0.474887 34 8 0 -8.884704 -4.495069 0.122839 35 8 0 -7.030457 -5.435049 -0.749732 36 7 0 -8.244428 -1.986153 -1.000887 37 6 0 -6.047298 -2.666581 -0.100340 38 6 0 -5.353698 -1.406537 -0.625506 39 6 0 -4.341952 -0.849886 0.362085 40 8 0 -4.469181 -0.969397 1.584611 41 1 0 10.057414 -3.727882 0.920456 42 1 0 9.450139 -3.399360 -0.574885 43 1 0 9.306465 -1.340713 0.620017 44 1 0 8.219130 -1.336736 3.971919 45 1 0 6.977146 -2.822537 -0.253570 46 1 0 6.531456 -1.933510 1.195412 47 1 0 7.867307 -0.686215 -1.266162 48 1 0 7.307986 0.202822 0.156283 49 1 0 5.384146 1.286878 -0.326087 50 1 0 3.855019 0.512831 -2.572677 51 1 0 3.059822 -1.109639 -0.687841 52 1 0 2.230975 0.310182 0.013843 53 1 0 1.757149 2.111985 -2.437659 54 1 0 1.845529 4.624247 -2.839970 55 1 0 2.767724 4.677615 -1.331750 56 1 0 -0.497656 3.430848 0.139555 57 1 0 -3.970567 0.730748 2.335655 58 1 0 -4.361890 2.652830 3.854953 59 1 0 -3.459035 3.654723 2.712467 60 1 0 -6.569034 2.981872 0.655710 61 1 0 -2.005916 -0.321305 1.429295 62 1 0 -3.231621 -0.087853 -1.189375 63 1 0 -0.165692 1.023891 0.357305 64 1 0 -1.156297 1.251567 -1.076047 65 1 0 -6.900757 -3.228732 -2.003066 66 1 0 -7.460913 -6.223614 -0.367004 67 1 0 -8.938788 -2.179198 -1.720752 68 1 0 -8.759912 -2.011247 -0.120400 69 1 0 -5.341979 -3.503089 -0.055397 70 1 0 -6.388433 -2.480522 0.924254 71 1 0 -4.877959 -1.599802 -1.595686 72 1 0 -6.117322 -0.636163 -0.793304 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883526 0.0262040 0.0227430 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4952.7182549100 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08389616 A.U. after 12 cycles Convg = 0.4007D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004672074 RMS 0.000462962 Step number 32 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 3.06D-01 DXMaxT set to 9.19D-01 Eigenvalues --- 0.00132 0.00145 0.00230 0.00231 0.00238 Eigenvalues --- 0.00420 0.00454 0.00600 0.00715 0.00734 Eigenvalues --- 0.00791 0.01069 0.01354 0.01420 0.01427 Eigenvalues --- 0.01436 0.01492 0.01539 0.01720 0.01853 Eigenvalues --- 0.01945 0.02011 0.02029 0.02086 0.02130 Eigenvalues --- 0.02215 0.02241 0.02283 0.02394 0.02413 Eigenvalues --- 0.02596 0.02729 0.02952 0.03004 0.03276 Eigenvalues --- 0.03533 0.03601 0.03740 0.03912 0.03969 Eigenvalues --- 0.03996 0.04065 0.04230 0.04258 0.04350 Eigenvalues --- 0.04448 0.04564 0.04641 0.04705 0.04714 Eigenvalues --- 0.04779 0.04874 0.05007 0.05129 0.05206 Eigenvalues --- 0.05331 0.05340 0.05365 0.05460 0.05491 Eigenvalues --- 0.05530 0.05574 0.05731 0.05847 0.06538 Eigenvalues --- 0.06728 0.07001 0.07067 0.07250 0.07590 Eigenvalues --- 0.08081 0.08120 0.08317 0.08780 0.09497 Eigenvalues --- 0.09624 0.10712 0.10788 0.11209 0.11370 Eigenvalues --- 0.12057 0.12296 0.12747 0.12828 0.12939 Eigenvalues --- 0.13731 0.14040 0.14302 0.15380 0.15493 Eigenvalues --- 0.15636 0.15896 0.15980 0.15991 0.16003 Eigenvalues --- 0.16011 0.16020 0.16047 0.16286 0.16745 Eigenvalues --- 0.17178 0.17557 0.18424 0.18667 0.18778 Eigenvalues --- 0.19482 0.19707 0.20190 0.21165 0.21850 Eigenvalues --- 0.21921 0.21989 0.22084 0.22196 0.22417 Eigenvalues --- 0.23119 0.23228 0.23594 0.23637 0.24455 Eigenvalues --- 0.24750 0.24804 0.24902 0.24952 0.24997 Eigenvalues --- 0.25010 0.25052 0.25078 0.25154 0.25168 Eigenvalues --- 0.25242 0.25310 0.25731 0.26369 0.26488 Eigenvalues --- 0.26793 0.26895 0.27142 0.27184 0.27781 Eigenvalues --- 0.27841 0.28463 0.32835 0.34085 0.34131 Eigenvalues --- 0.34180 0.34205 0.34221 0.34259 0.34285 Eigenvalues --- 0.34299 0.34304 0.34336 0.34366 0.34374 Eigenvalues --- 0.34409 0.34455 0.34463 0.34475 0.34528 Eigenvalues --- 0.34531 0.34662 0.34850 0.35396 0.35676 Eigenvalues --- 0.35903 0.37067 0.37337 0.37746 0.38192 Eigenvalues --- 0.38327 0.38583 0.38737 0.43185 0.43926 Eigenvalues --- 0.43935 0.44001 0.44027 0.45213 0.46431 Eigenvalues --- 0.46885 0.47852 0.60048 0.60881 0.61218 Eigenvalues --- 0.62482 0.64228 0.66224 0.66579 0.66884 Eigenvalues --- 0.70766 0.73323 0.76653 0.76897 0.80583 Eigenvalues --- 0.80771 0.90619 0.92226 0.92527 0.92982 Eigenvalues --- 0.93316 0.93637 0.94134 0.94224 0.94651 Eigenvalues --- 0.95881 1.01573 1.18122 5.06026 16.67562 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.08253 0.20687 -0.55723 0.34987 -0.25263 DIIS coeff's: 0.01404 0.09624 0.01906 -0.00216 0.01249 DIIS coeff's: 0.00729 0.03847 -0.10627 0.06481 -0.02430 DIIS coeff's: 0.02578 -0.01927 0.03386 -0.04470 -0.00500 DIIS coeff's: 0.06026 Cosine: 0.165 > 0.000 Length: 5.973 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.02790046 RMS(Int)= 0.00022641 Iteration 2 RMS(Cart)= 0.00030996 RMS(Int)= 0.00009810 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75973 0.00011 0.00030 0.00016 0.00046 2.76019 R2 1.92337 0.00001 0.00000 -0.00004 -0.00004 1.92333 R3 1.92252 -0.00001 0.00005 -0.00004 0.00002 1.92253 R4 2.88177 -0.00066 0.00091 -0.00013 0.00078 2.88255 R5 2.93944 -0.00081 -0.00092 0.00007 -0.00085 2.93859 R6 2.09627 0.00029 -0.00016 0.00010 -0.00006 2.09621 R7 2.28785 0.00052 -0.00009 -0.00001 -0.00010 2.28775 R8 2.56216 -0.00022 -0.00007 -0.00020 -0.00027 2.56189 R9 1.84400 -0.00007 0.00024 -0.00000 0.00024 1.84424 R10 2.90625 -0.00046 -0.00003 -0.00056 -0.00059 2.90566 R11 2.06615 -0.00000 0.00026 -0.00004 0.00022 2.06637 R12 2.06750 0.00013 -0.00000 0.00047 0.00046 2.06796 R13 2.88096 0.00011 -0.00030 0.00026 -0.00004 2.88092 R14 2.07516 0.00008 -0.00018 0.00056 0.00038 2.07555 R15 2.07127 0.00045 -0.00023 -0.00030 -0.00053 2.07074 R16 2.32153 0.00004 -0.00005 -0.00009 -0.00014 2.32139 R17 2.57786 -0.00009 0.00055 -0.00008 0.00047 2.57833 R18 2.73702 -0.00005 -0.00028 -0.00059 -0.00087 2.73615 R19 1.91706 0.00021 -0.00059 0.00023 -0.00036 1.91670 R20 2.92639 -0.00039 0.00004 -0.00060 -0.00056 2.92582 R21 2.93507 -0.00044 -0.00006 0.00067 0.00060 2.93567 R22 2.07674 -0.00002 0.00021 0.00003 0.00023 2.07698 R23 2.32214 0.00041 -0.00026 -0.00001 -0.00027 2.32187 R24 2.56472 0.00040 0.00056 -0.00013 0.00043 2.56515 R25 3.50841 -0.00007 -0.00041 -0.00031 -0.00072 3.50769 R26 2.05952 -0.00008 0.00004 0.00001 0.00005 2.05957 R27 2.06610 -0.00013 0.00015 -0.00008 0.00007 2.06617 R28 3.93525 -0.00045 -0.00034 -0.00027 -0.00062 3.93464 R29 2.74036 0.00035 0.00003 -0.00006 -0.00003 2.74033 R30 1.91591 -0.00007 0.00036 -0.00000 0.00036 1.91627 R31 2.88971 0.00039 -0.00059 -0.00018 -0.00076 2.88895 R32 2.06782 0.00002 -0.00011 -0.00002 -0.00013 2.06769 R33 2.06779 -0.00002 0.00016 0.00010 0.00026 2.06805 R34 2.28674 -0.00009 -0.00009 0.00003 -0.00007 2.28667 R35 2.53475 0.00035 0.00171 0.00040 0.00211 2.53686 R36 1.86719 0.00070 -0.00075 0.00037 -0.00038 1.86681 R37 2.73351 -0.00041 0.00069 -0.00025 0.00044 2.73396 R38 2.55620 -0.00050 0.00062 0.00006 0.00068 2.55688 R39 1.93172 -0.00008 0.00006 0.00024 0.00030 1.93202 R40 2.88532 -0.00012 0.00013 -0.00070 -0.00057 2.88475 R41 2.06677 0.00015 0.00027 0.00000 0.00027 2.06704 R42 2.06686 -0.00007 -0.00028 0.00009 -0.00019 2.06667 R43 2.28351 -0.00001 -0.00010 0.00009 -0.00001 2.28350 R44 2.55437 0.00047 0.00034 0.00008 0.00042 2.55479 R45 1.84491 0.00000 0.00009 -0.00003 0.00005 1.84496 R46 2.33066 0.00080 -0.00048 0.00022 -0.00026 2.33040 R47 2.93988 -0.00001 -0.00091 0.00001 -0.00090 2.93897 R48 2.76679 -0.00048 0.00022 0.00013 0.00035 2.76715 R49 2.88079 -0.00024 -0.00019 -0.00012 -0.00031 2.88048 R50 2.07224 -0.00004 -0.00005 -0.00010 -0.00015 2.07209 R51 2.57581 -0.00023 0.00025 -0.00047 -0.00022 2.57559 R52 1.91081 0.00008 0.00003 0.00006 0.00009 1.91090 R53 3.49348 -0.00034 0.00079 -0.00026 0.00053 3.49401 R54 2.05822 0.00003 0.00004 0.00012 0.00016 2.05838 R55 2.06408 0.00004 0.00027 -0.00010 0.00017 2.06425 R56 2.89324 0.00006 0.00089 0.00006 0.00095 2.89419 R57 2.75894 -0.00033 -0.00032 -0.00018 -0.00049 2.75844 R58 2.91953 0.00007 -0.00070 -0.00024 -0.00094 2.91859 R59 2.07368 -0.00000 0.00044 0.00003 0.00047 2.07416 R60 2.28990 -0.00027 0.00002 -0.00024 -0.00023 2.28968 R61 2.55563 0.00097 -0.00017 0.00035 0.00018 2.55581 R62 1.84537 -0.00010 0.00009 -0.00009 0.00000 1.84537 R63 1.92493 0.00021 -0.00006 0.00045 0.00039 1.92532 R64 1.92864 0.00013 -0.00017 0.00039 0.00022 1.92886 R65 2.89356 -0.00010 0.00082 0.00026 0.00108 2.89464 R66 2.06944 -0.00002 -0.00019 -0.00003 -0.00021 2.06922 R67 2.07077 0.00003 0.00011 0.00002 0.00014 2.07090 R68 2.87141 0.00009 -0.00022 0.00002 -0.00020 2.87120 R69 2.07434 0.00006 -0.00014 0.00010 -0.00004 2.07430 R70 2.07419 0.00007 -0.00038 0.00015 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D117 0.95417 -0.00022 0.00476 -0.00004 0.00472 0.95889 D118 -1.10325 0.00012 0.00468 -0.00080 0.00388 -1.09938 D119 -1.08133 -0.00013 0.00451 0.00104 0.00556 -1.07577 D120 3.09856 -0.00024 0.00474 0.00091 0.00565 3.10422 D121 1.04114 0.00010 0.00467 0.00014 0.00481 1.04595 D122 0.98827 -0.00002 0.00448 0.00010 0.00458 0.99285 D123 -1.11502 -0.00013 0.00471 -0.00003 0.00467 -1.11034 D124 3.11074 0.00021 0.00463 -0.00080 0.00383 3.11457 D125 -3.09322 -0.00008 0.00080 0.00009 0.00087 -3.09234 D126 0.08208 -0.00025 -0.00099 -0.00367 -0.00465 0.07743 D127 -0.02633 0.00000 0.00667 0.00419 0.01084 -0.01548 D128 -3.13421 -0.00017 0.00488 0.00043 0.00532 -3.12890 D129 3.07684 -0.00001 -0.00167 0.00523 0.00357 3.08041 D130 -1.09860 0.00017 -0.00134 0.00467 0.00333 -1.09527 D131 0.93768 -0.00031 -0.00119 0.00568 0.00447 0.94216 D132 -0.27723 0.00008 0.03502 0.00672 0.04172 -0.23550 D133 2.88484 -0.00003 0.03481 0.00782 0.04261 2.92745 D134 1.87400 0.00006 0.03852 0.00661 0.04512 1.91912 D135 -1.24712 -0.00005 0.03831 0.00771 0.04601 -1.20112 D136 -2.36026 0.00007 0.03815 0.00737 0.04556 -2.31470 D137 0.80180 -0.00004 0.03795 0.00846 0.04645 0.84825 D138 -1.19684 -0.00003 0.02009 0.01180 0.03192 -1.16492 D139 0.79238 -0.00007 0.01854 0.01260 0.03116 0.82354 D140 2.94754 0.00010 0.01500 0.01097 0.02595 2.97349 D141 -1.34643 0.00006 0.01345 0.01176 0.02519 -1.32123 D142 0.87353 0.00007 0.01649 0.01070 0.02718 0.90071 D143 2.86275 0.00003 0.01494 0.01149 0.02642 2.88917 D144 3.06123 0.00004 -0.00376 0.00156 -0.00219 3.05904 D145 0.91954 0.00004 -0.00347 0.00150 -0.00195 0.91758 D146 -1.11995 0.00002 -0.00340 0.00131 -0.00208 -1.12203 D147 -1.04939 -0.00002 -0.00040 0.00180 0.00137 -1.04801 D148 3.09211 -0.00002 -0.00011 0.00174 0.00161 3.09372 D149 1.05263 -0.00004 -0.00005 0.00155 0.00147 1.05410 D150 1.02532 -0.00003 -0.00247 0.00168 -0.00078 1.02454 D151 -1.11637 -0.00003 -0.00218 0.00162 -0.00055 -1.11692 D152 3.12733 -0.00005 -0.00212 0.00143 -0.00068 3.12665 D153 3.10634 0.00002 0.00400 0.00068 0.00468 3.11102 D154 -0.01518 -0.00010 0.00379 0.00175 0.00555 -0.00963 D155 2.94686 0.00001 0.00186 -0.00809 -0.00623 2.94063 D156 -1.16994 0.00002 0.00203 -0.00793 -0.00591 -1.17585 D157 0.87047 0.00000 0.00264 -0.00744 -0.00480 0.86567 D158 -1.20587 -0.00002 0.00174 -0.00797 -0.00622 -1.21209 D159 0.96052 -0.00001 0.00191 -0.00781 -0.00590 0.95462 D160 3.00093 -0.00003 0.00252 -0.00732 -0.00479 2.99614 D161 0.83913 -0.00006 0.00093 -0.00823 -0.00730 0.83184 D162 3.00552 -0.00006 0.00110 -0.00807 -0.00698 2.99854 D163 -1.23725 -0.00008 0.00172 -0.00758 -0.00587 -1.24312 D164 2.64289 -0.00009 -0.02061 -0.00138 -0.02199 2.62090 D165 -0.53280 0.00008 -0.01883 0.00241 -0.01640 -0.54920 D166 0.47402 -0.00013 -0.01993 -0.00178 -0.02173 0.45230 D167 -2.70167 0.00004 -0.01815 0.00201 -0.01614 -2.71781 D168 -1.55813 -0.00012 -0.02095 -0.00143 -0.02239 -1.58052 D169 1.54937 0.00005 -0.01917 0.00236 -0.01680 1.53257 Item Value Threshold Converged? Maximum Force 0.004672 0.002500 NO RMS Force 0.000463 0.001667 YES Maximum Displacement 0.120868 0.010000 NO RMS Displacement 0.027883 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.199841 -3.512410 0.426490 2 6 0 8.687196 -2.229409 0.900351 3 6 0 8.798456 -2.223419 2.421655 4 8 0 9.508447 -2.960284 3.068610 5 8 0 8.045776 -1.253126 2.996034 6 6 0 7.249456 -1.981085 0.362420 7 6 0 7.108539 -0.684180 -0.451469 8 6 0 5.744736 -0.606172 -1.128307 9 8 0 5.333603 -1.486996 -1.879403 10 7 0 4.999393 0.497989 -0.833589 11 6 0 3.742405 0.763120 -1.501522 12 6 0 3.483139 2.282219 -1.352233 13 8 0 4.250134 2.984821 -0.698223 14 6 0 2.619668 -0.125826 -0.899389 15 16 0 1.242381 -0.378770 -2.117809 16 7 0 2.392500 2.770526 -1.996170 17 6 0 1.972152 4.151295 -1.856075 18 6 0 0.666790 4.358232 -1.087747 19 8 0 -0.035333 5.331802 -1.240770 20 8 0 0.411086 3.352238 -0.236421 21 7 0 -3.541060 1.662672 2.204284 22 6 0 -4.171816 2.833142 2.774567 23 6 0 -5.490226 3.254949 2.130975 24 8 0 -6.205133 4.116306 2.586102 25 8 0 -5.766957 2.577303 0.994333 26 6 0 -2.601136 1.764661 1.236362 27 8 0 -2.088898 2.833883 0.897034 28 6 0 -2.203850 0.400416 0.604092 29 7 0 -3.300801 -0.156536 -0.190081 30 6 0 -0.957683 0.585987 -0.253855 31 16 0 -0.344256 -1.020897 -0.932278 32 6 0 -7.240808 -3.080502 -0.966030 33 6 0 -7.796259 -4.420614 -0.474924 34 8 0 -8.855427 -4.560375 0.096664 35 8 0 -6.953733 -5.448085 -0.727214 36 7 0 -8.244575 -2.020702 -0.961863 37 6 0 -6.024724 -2.678359 -0.103043 38 6 0 -5.357664 -1.401712 -0.624143 39 6 0 -4.345532 -0.838208 0.358991 40 8 0 -4.468105 -0.957368 1.582160 41 1 0 10.047266 -3.751725 0.936865 42 1 0 9.434122 -3.449180 -0.561507 43 1 0 9.312202 -1.365906 0.593428 44 1 0 8.218248 -1.310972 3.954861 45 1 0 6.986156 -2.828347 -0.276729 46 1 0 6.529887 -1.970603 1.186827 47 1 0 7.859383 -0.671551 -1.252973 48 1 0 7.290892 0.191937 0.180923 49 1 0 5.379250 1.282595 -0.315081 50 1 0 3.854149 0.508609 -2.564881 51 1 0 3.044980 -1.104846 -0.679236 52 1 0 2.217760 0.319631 0.014666 53 1 0 1.747093 2.113294 -2.420188 54 1 0 1.846228 4.624213 -2.834703 55 1 0 2.772818 4.679051 -1.328777 56 1 0 -0.479194 3.466108 0.176291 57 1 0 -3.980538 0.747159 2.322427 58 1 0 -4.367962 2.677176 3.839305 59 1 0 -3.481318 3.676032 2.680842 60 1 0 -6.608043 2.944732 0.661537 61 1 0 -2.011873 -0.303313 1.422769 62 1 0 -3.242400 -0.072162 -1.196065 63 1 0 -0.170338 1.035805 0.349646 64 1 0 -1.160986 1.266364 -1.083906 65 1 0 -6.899649 -3.231323 -1.998300 66 1 0 -7.373171 -6.248970 -0.358075 67 1 0 -8.960586 -2.229319 -1.656006 68 1 0 -8.730438 -2.045300 -0.064547 69 1 0 -5.306301 -3.504369 -0.079115 70 1 0 -6.351196 -2.508809 0.929240 71 1 0 -4.889265 -1.578338 -1.601022 72 1 0 -6.134973 -0.641950 -0.775924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0880933 0.0262529 0.0227379 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4952.7854845319 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08398557 A.U. after 11 cycles Convg = 0.6735D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005248635 RMS 0.000663467 Step number 33 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D-01 RLast= 2.20D-01 DXMaxT set to 4.59D-01 Eigenvalues --- 0.00060 0.00139 0.00230 0.00231 0.00238 Eigenvalues --- 0.00419 0.00451 0.00591 0.00716 0.00735 Eigenvalues --- 0.00816 0.01053 0.01346 0.01415 0.01431 Eigenvalues --- 0.01454 0.01487 0.01536 0.01703 0.01833 Eigenvalues --- 0.01950 0.02004 0.02033 0.02084 0.02133 Eigenvalues --- 0.02222 0.02267 0.02283 0.02371 0.02434 Eigenvalues --- 0.02687 0.02742 0.02956 0.03058 0.03312 Eigenvalues --- 0.03534 0.03557 0.03747 0.03912 0.03965 Eigenvalues --- 0.03993 0.04023 0.04230 0.04264 0.04344 Eigenvalues --- 0.04457 0.04534 0.04635 0.04692 0.04709 Eigenvalues --- 0.04776 0.04873 0.05004 0.05125 0.05222 Eigenvalues --- 0.05299 0.05345 0.05366 0.05466 0.05485 Eigenvalues --- 0.05529 0.05567 0.05734 0.05782 0.06498 Eigenvalues --- 0.06682 0.06997 0.07092 0.07226 0.07521 Eigenvalues --- 0.07991 0.08101 0.08338 0.08791 0.09500 Eigenvalues --- 0.09616 0.10695 0.10773 0.11221 0.11359 Eigenvalues --- 0.12062 0.12347 0.12748 0.12836 0.12954 Eigenvalues --- 0.13716 0.14046 0.14290 0.15344 0.15496 Eigenvalues --- 0.15631 0.15900 0.15983 0.15991 0.16004 Eigenvalues --- 0.16011 0.16018 0.16045 0.16249 0.16758 Eigenvalues --- 0.17219 0.17585 0.18412 0.18703 0.18791 Eigenvalues --- 0.19459 0.19713 0.20251 0.21137 0.21828 Eigenvalues --- 0.21913 0.21980 0.22093 0.22216 0.22377 Eigenvalues --- 0.22977 0.23349 0.23598 0.23701 0.24425 Eigenvalues --- 0.24780 0.24831 0.24902 0.24954 0.25009 Eigenvalues --- 0.25026 0.25053 0.25079 0.25150 0.25212 Eigenvalues --- 0.25251 0.25397 0.25746 0.26432 0.26442 Eigenvalues --- 0.26795 0.26908 0.27174 0.27189 0.27774 Eigenvalues --- 0.27874 0.28659 0.32251 0.34016 0.34131 Eigenvalues --- 0.34179 0.34207 0.34221 0.34259 0.34286 Eigenvalues --- 0.34302 0.34304 0.34341 0.34367 0.34370 Eigenvalues --- 0.34423 0.34454 0.34462 0.34471 0.34520 Eigenvalues --- 0.34538 0.34649 0.34852 0.35379 0.35614 Eigenvalues --- 0.35823 0.37012 0.37350 0.37744 0.38195 Eigenvalues --- 0.38340 0.38517 0.38727 0.43086 0.43926 Eigenvalues --- 0.43936 0.43998 0.44022 0.45133 0.46347 Eigenvalues --- 0.47125 0.47369 0.59773 0.60886 0.61216 Eigenvalues --- 0.62359 0.64196 0.66197 0.66759 0.66950 Eigenvalues --- 0.70831 0.71228 0.76643 0.76885 0.78313 Eigenvalues --- 0.80882 0.90747 0.92211 0.92406 0.93081 Eigenvalues --- 0.93342 0.93678 0.94088 0.94201 0.94617 Eigenvalues --- 0.95627 1.01325 1.15552 2.62573 6.39993 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.26928 0.32372 -0.25945 -0.74587 0.33497 DIIS coeff's: -0.05290 0.04724 0.07782 -0.00485 0.02327 DIIS coeff's: -0.01635 0.00471 0.04911 -0.15097 0.10153 DIIS coeff's: -0.06064 0.00191 0.02734 0.01641 -0.07191 DIIS coeff's: -0.00850 0.09411 Cosine: 0.282 > 0.000 Length: 3.144 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.04806166 RMS(Int)= 0.00094699 Iteration 2 RMS(Cart)= 0.00148594 RMS(Int)= 0.00009334 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00009334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009334 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76019 0.00000 -0.00051 0.00008 -0.00043 2.75976 R2 1.92333 0.00004 -0.00017 -0.00002 -0.00019 1.92314 R3 1.92253 -0.00003 -0.00008 -0.00005 -0.00013 1.92240 R4 2.88255 -0.00090 0.00112 -0.00012 0.00101 2.88356 R5 2.93859 -0.00080 -0.00089 0.00014 -0.00076 2.93783 R6 2.09621 0.00038 -0.00029 0.00044 0.00015 2.09636 R7 2.28775 0.00069 -0.00020 -0.00009 -0.00029 2.28746 R8 2.56189 -0.00019 -0.00010 -0.00020 -0.00029 2.56160 R9 1.84424 -0.00019 0.00029 0.00009 0.00038 1.84462 R10 2.90566 -0.00056 -0.00084 -0.00110 -0.00194 2.90372 R11 2.06637 -0.00004 0.00022 -0.00006 0.00016 2.06653 R12 2.06796 -0.00000 0.00034 0.00066 0.00100 2.06897 R13 2.88092 0.00016 -0.00049 0.00048 -0.00002 2.88090 R14 2.07555 0.00003 0.00032 0.00095 0.00127 2.07682 R15 2.07074 0.00061 -0.00071 -0.00062 -0.00134 2.06941 R16 2.32139 0.00011 -0.00012 -0.00006 -0.00019 2.32120 R17 2.57833 -0.00013 0.00072 -0.00002 0.00071 2.57903 R18 2.73615 0.00016 -0.00118 -0.00085 -0.00203 2.73413 R19 1.91670 0.00030 -0.00120 0.00030 -0.00090 1.91580 R20 2.92582 -0.00049 0.00003 -0.00064 -0.00061 2.92521 R21 2.93567 -0.00081 0.00022 0.00081 0.00103 2.93669 R22 2.07698 -0.00004 0.00015 0.00018 0.00033 2.07731 R23 2.32187 0.00058 -0.00046 -0.00007 -0.00053 2.32134 R24 2.56515 0.00015 0.00087 -0.00020 0.00067 2.56583 R25 3.50769 -0.00017 -0.00160 -0.00025 -0.00185 3.50584 R26 2.05957 -0.00009 0.00020 -0.00002 0.00018 2.05975 R27 2.06617 -0.00015 0.00030 -0.00003 0.00027 2.06644 R28 3.93464 -0.00043 -0.00038 -0.00045 -0.00083 3.93381 R29 2.74033 0.00006 0.00022 -0.00005 0.00017 2.74049 R30 1.91627 -0.00021 0.00046 0.00012 0.00058 1.91686 R31 2.88895 0.00043 -0.00119 -0.00036 -0.00155 2.88740 R32 2.06769 0.00005 -0.00022 -0.00009 -0.00032 2.06737 R33 2.06805 -0.00006 0.00032 0.00022 0.00053 2.06858 R34 2.28667 -0.00010 -0.00010 0.00014 0.00004 2.28671 R35 2.53686 -0.00005 0.00305 0.00101 0.00406 2.54091 R36 1.86681 0.00046 -0.00107 0.00072 -0.00035 1.86646 R37 2.73396 -0.00054 0.00101 -0.00043 0.00058 2.73454 R38 2.55688 -0.00078 0.00105 -0.00004 0.00100 2.55789 R39 1.93202 -0.00021 0.00023 0.00048 0.00071 1.93273 R40 2.88475 0.00011 0.00026 -0.00094 -0.00068 2.88407 R41 2.06704 0.00013 0.00009 -0.00001 0.00008 2.06712 R42 2.06667 -0.00005 -0.00012 0.00019 0.00007 2.06674 R43 2.28350 -0.00011 -0.00009 0.00008 -0.00001 2.28348 R44 2.55479 0.00045 0.00013 0.00037 0.00050 2.55530 R45 1.84496 -0.00001 0.00014 0.00001 0.00015 1.84511 R46 2.33040 0.00082 -0.00067 0.00036 -0.00031 2.33009 R47 2.93897 0.00039 -0.00214 0.00017 -0.00197 2.93701 R48 2.76715 -0.00047 0.00050 0.00026 0.00075 2.76790 R49 2.88048 -0.00012 -0.00047 -0.00011 -0.00058 2.87990 R50 2.07209 -0.00001 -0.00017 -0.00011 -0.00028 2.07181 R51 2.57559 -0.00015 0.00020 -0.00071 -0.00051 2.57509 R52 1.91090 0.00002 0.00005 0.00012 0.00017 1.91107 R53 3.49401 -0.00010 0.00109 -0.00009 0.00101 3.49502 R54 2.05838 0.00002 -0.00008 0.00010 0.00002 2.05840 R55 2.06425 0.00006 0.00053 -0.00019 0.00035 2.06459 R56 2.89419 0.00007 0.00153 0.00027 0.00180 2.89599 R57 2.75844 -0.00042 -0.00131 -0.00038 -0.00169 2.75676 R58 2.91859 0.00012 -0.00108 -0.00022 -0.00131 2.91728 R59 2.07416 0.00006 0.00074 0.00020 0.00094 2.07510 R60 2.28968 -0.00022 0.00001 -0.00046 -0.00046 2.28922 R61 2.55581 0.00100 -0.00068 0.00084 0.00016 2.55598 R62 1.84537 -0.00014 0.00005 -0.00011 -0.00006 1.84531 R63 1.92532 0.00005 0.00005 0.00055 0.00060 1.92592 R64 1.92886 -0.00004 -0.00023 0.00042 0.00019 1.92905 R65 2.89464 -0.00025 0.00121 0.00053 0.00174 2.89638 R66 2.06922 -0.00007 -0.00045 -0.00010 -0.00055 2.06868 R67 2.07090 0.00004 0.00024 0.00007 0.00031 2.07121 R68 2.87120 0.00011 -0.00034 -0.00000 -0.00034 2.87086 R69 2.07430 0.00001 -0.00019 0.00006 -0.00013 2.07417 R70 2.07396 0.00013 -0.00044 0.00015 -0.00029 2.07366 R71 2.33392 0.00015 -0.00000 0.00056 0.00055 2.33447 A1 1.91355 -0.00012 0.00046 0.00027 0.00072 1.91427 A2 1.91908 -0.00020 0.00044 0.00005 0.00049 1.91957 A3 1.88584 0.00017 0.00043 0.00052 0.00093 1.88678 A4 1.87696 0.00078 -0.00072 -0.00052 -0.00125 1.87571 A5 1.93109 0.00028 -0.00097 -0.00022 -0.00118 1.92991 A6 1.97824 -0.00014 0.00066 -0.00003 0.00059 1.97882 A7 1.99524 -0.00125 -0.00064 0.00163 0.00103 1.99627 A8 1.80472 -0.00020 0.00272 -0.00012 0.00258 1.80730 A9 1.87645 0.00045 -0.00079 -0.00068 -0.00147 1.87498 A10 2.18139 0.00018 -0.00001 0.00035 0.00027 2.18167 A11 1.96585 -0.00135 0.00019 0.00068 0.00080 1.96666 A12 2.13510 0.00113 0.00037 -0.00116 -0.00087 2.13423 A13 1.85013 -0.00027 0.00001 0.00086 0.00087 1.85100 A14 1.98508 -0.00127 0.00301 0.00348 0.00648 1.99156 A15 1.87664 0.00028 0.00041 -0.00008 0.00036 1.87700 A16 1.92717 0.00061 -0.00236 -0.00059 -0.00303 1.92413 A17 1.89872 0.00084 -0.00208 -0.00257 -0.00462 1.89409 A18 1.90755 -0.00017 0.00251 0.00100 0.00350 1.91105 A19 1.86443 -0.00021 -0.00182 -0.00163 -0.00345 1.86098 A20 1.93922 0.00007 -0.00010 0.00041 0.00031 1.93953 A21 1.91062 -0.00008 -0.00043 -0.00030 -0.00072 1.90990 A22 1.93226 -0.00006 0.00164 0.00216 0.00380 1.93606 A23 1.86187 0.00005 0.00074 -0.00051 0.00024 1.86211 A24 1.94355 0.00005 -0.00129 -0.00032 -0.00160 1.94194 A25 1.87359 -0.00002 -0.00064 -0.00164 -0.00228 1.87131 A26 2.13432 -0.00073 0.00230 0.00100 0.00328 2.13760 A27 2.01995 0.00031 -0.00130 -0.00053 -0.00185 2.01810 A28 2.12883 0.00043 -0.00092 -0.00042 -0.00136 2.12747 A29 2.12092 0.00039 -0.00066 -0.00012 -0.00090 2.12001 A30 2.13159 0.00021 -0.00251 -0.00069 -0.00334 2.12825 A31 2.00347 -0.00064 0.00434 -0.00043 0.00379 2.00727 A32 1.85517 0.00167 0.00157 0.00023 0.00183 1.85700 A33 1.92180 0.00067 0.00171 -0.00005 0.00173 1.92352 A34 1.89193 -0.00059 -0.00299 0.00154 -0.00145 1.89049 A35 1.98564 -0.00325 0.00149 0.00006 0.00153 1.98717 A36 1.91507 0.00042 0.00124 -0.00115 0.00008 1.91515 A37 1.89228 0.00114 -0.00318 -0.00053 -0.00374 1.88854 A38 2.10348 0.00158 -0.00065 0.00052 -0.00012 2.10337 A39 2.02835 -0.00330 0.00168 -0.00079 0.00089 2.02924 A40 2.15119 0.00172 -0.00094 0.00025 -0.00069 2.15051 A41 1.93886 -0.00017 0.00073 -0.00229 -0.00157 1.93729 A42 1.88629 0.00113 -0.00030 0.00031 0.00001 1.88630 A43 1.93538 -0.00104 -0.00018 0.00092 0.00073 1.93611 A44 1.87522 0.00058 -0.00014 0.00045 0.00030 1.87552 A45 1.90872 -0.00040 0.00039 0.00050 0.00088 1.90960 A46 1.91830 -0.00002 -0.00050 0.00010 -0.00039 1.91791 A47 1.80668 -0.00270 -0.00133 0.00019 -0.00113 1.80554 A48 2.12892 0.00222 -0.00113 0.00174 0.00155 2.13047 A49 2.06756 -0.00151 0.00361 -0.00110 0.00346 2.07103 A50 2.06353 -0.00071 -0.00164 -0.00009 -0.00078 2.06274 A51 2.00971 -0.00117 -0.00176 -0.00232 -0.00408 2.00563 A52 1.93745 0.00054 0.00171 0.00037 0.00208 1.93953 A53 1.86885 0.00011 -0.00108 -0.00047 -0.00154 1.86731 A54 1.86788 -0.00023 -0.00059 0.00008 -0.00052 1.86737 A55 1.89365 0.00095 0.00086 0.00209 0.00296 1.89661 A56 1.88253 -0.00013 0.00104 0.00045 0.00149 1.88402 A57 2.14218 -0.00030 0.00063 0.00094 0.00155 2.14373 A58 1.96051 0.00060 0.00058 -0.00021 0.00035 1.96086 A59 2.18046 -0.00029 -0.00120 -0.00077 -0.00199 2.17848 A60 1.92860 -0.00005 -0.00622 -0.00174 -0.00796 1.92064 A61 2.12218 0.00028 -0.00072 0.00093 0.00048 2.12266 A62 2.08462 0.00016 -0.00174 -0.00033 -0.00178 2.08284 A63 2.03619 -0.00042 -0.00068 -0.00031 -0.00071 2.03547 A64 2.01961 0.00017 0.00052 -0.00150 -0.00097 2.01864 A65 1.92466 0.00004 -0.00070 0.00209 0.00139 1.92604 A66 1.89072 0.00001 -0.00081 -0.00060 -0.00141 1.88931 A67 1.87016 -0.00002 -0.00014 -0.00014 -0.00027 1.86989 A68 1.87151 -0.00007 0.00039 0.00053 0.00094 1.87245 A69 1.88235 -0.00016 0.00077 -0.00037 0.00041 1.88276 A70 2.15212 -0.00061 0.00010 -0.00016 -0.00007 2.15205 A71 1.97441 0.00069 -0.00006 -0.00019 -0.00026 1.97415 A72 2.15659 -0.00008 -0.00005 0.00036 0.00030 2.15689 A73 1.84865 -0.00007 0.00023 -0.00024 -0.00001 1.84864 A74 2.15405 -0.00010 0.00139 -0.00032 0.00108 2.15513 A75 1.98467 -0.00012 -0.00059 -0.00003 -0.00061 1.98406 A76 2.14431 0.00022 -0.00079 0.00028 -0.00050 2.14381 A77 1.94203 0.00031 -0.00102 0.00011 -0.00091 1.94112 A78 1.90802 -0.00107 0.00051 0.00122 0.00173 1.90975 A79 1.87986 0.00029 -0.00013 -0.00005 -0.00018 1.87968 A80 1.93209 0.00072 0.00051 0.00016 0.00067 1.93276 A81 1.86710 -0.00042 -0.00106 -0.00044 -0.00151 1.86559 A82 1.93396 0.00019 0.00116 -0.00106 0.00010 1.93406 A83 2.14833 -0.00035 -0.00110 0.00008 -0.00116 2.14717 A84 2.05392 0.00010 0.00125 0.00026 0.00137 2.05529 A85 2.07920 0.00025 0.00084 0.00021 0.00092 2.08011 A86 1.95191 0.00191 0.00003 -0.00102 -0.00099 1.95092 A87 1.90644 -0.00054 0.00045 -0.00006 0.00039 1.90682 A88 1.92983 -0.00033 -0.00038 0.00034 -0.00005 1.92978 A89 1.89904 -0.00073 -0.00110 0.00097 -0.00013 1.89891 A90 1.90101 -0.00047 0.00051 -0.00083 -0.00032 1.90069 A91 1.87373 0.00008 0.00050 0.00069 0.00119 1.87492 A92 1.76574 -0.00525 -0.00219 0.00112 -0.00107 1.76468 A93 1.96598 0.00004 0.00177 0.00011 0.00191 1.96789 A94 1.91158 -0.00022 0.00495 0.00238 0.00731 1.91889 A95 1.86928 0.00016 -0.00361 -0.00210 -0.00563 1.86364 A96 1.92923 0.00011 0.00026 -0.00051 -0.00031 1.92892 A97 1.89250 -0.00010 -0.00246 -0.00053 -0.00296 1.88955 A98 1.89289 0.00000 -0.00134 0.00058 -0.00075 1.89213 A99 2.17637 0.00054 0.00142 0.00007 0.00145 2.17783 A100 1.95951 -0.00032 -0.00141 -0.00026 -0.00171 1.95780 A101 2.14710 -0.00022 0.00009 0.00018 0.00023 2.14733 A102 1.85977 0.00004 0.00010 0.00006 0.00016 1.85993 A103 1.90991 0.00016 -0.00096 0.00062 -0.00034 1.90957 A104 1.88845 -0.00001 0.00115 0.00176 0.00291 1.89136 A105 1.83329 -0.00014 -0.00351 -0.00035 -0.00386 1.82943 A106 1.94961 0.00003 0.00129 0.00036 0.00165 1.95126 A107 1.90964 -0.00005 -0.00044 0.00015 -0.00029 1.90935 A108 1.90928 0.00007 0.00122 0.00050 0.00172 1.91100 A109 1.92882 0.00002 -0.00065 -0.00038 -0.00103 1.92779 A110 1.89783 -0.00009 -0.00105 -0.00062 -0.00167 1.89617 A111 1.86668 0.00002 -0.00043 -0.00002 -0.00045 1.86623 A112 1.95959 0.00020 -0.00247 0.00069 -0.00177 1.95782 A113 1.93315 -0.00001 -0.00043 0.00041 -0.00002 1.93313 A114 1.89187 -0.00017 0.00137 0.00001 0.00137 1.89324 A115 1.92973 -0.00010 0.00179 -0.00017 0.00163 1.93136 A116 1.88026 0.00003 -0.00027 -0.00159 -0.00186 1.87840 A117 1.86559 0.00004 0.00012 0.00059 0.00071 1.86630 A118 2.02132 -0.00004 0.00130 0.00044 0.00177 2.02309 A119 2.12152 0.00006 -0.00053 -0.00037 -0.00087 2.12065 A120 2.13998 -0.00002 -0.00084 -0.00000 -0.00082 2.13916 D1 -0.74321 -0.00028 0.00026 0.00439 0.00463 -0.73858 D2 -2.93350 0.00056 0.00212 0.00285 0.00498 -2.92852 D3 1.24042 -0.00013 0.00340 0.00391 0.00732 1.24774 D4 -2.81418 -0.00030 -0.00078 0.00355 0.00275 -2.81143 D5 1.27872 0.00054 0.00108 0.00201 0.00310 1.28181 D6 -0.83055 -0.00014 0.00236 0.00307 0.00544 -0.82511 D7 0.32654 0.00043 -0.00482 0.00619 0.00137 0.32792 D8 -2.85837 -0.00061 0.00424 0.00288 0.00715 -2.85121 D9 2.47802 0.00053 -0.00698 0.00661 -0.00039 2.47764 D10 -0.70689 -0.00050 0.00208 0.00330 0.00540 -0.70149 D11 -1.77079 0.00034 -0.00653 0.00653 -0.00003 -1.77082 D12 1.32748 -0.00070 0.00253 0.00322 0.00575 1.33324 D13 -2.13685 -0.00084 -0.05514 -0.02529 -0.08044 -2.21728 D14 -0.03341 -0.00038 -0.05554 -0.02640 -0.08195 -0.11537 D15 1.99455 -0.00015 -0.05879 -0.02871 -0.08748 1.90707 D16 2.02436 -0.00118 -0.05302 -0.02561 -0.07864 1.94572 D17 -2.15540 -0.00072 -0.05342 -0.02672 -0.08015 -2.23555 D18 -0.12744 -0.00049 -0.05667 -0.02903 -0.08568 -0.21312 D19 0.03184 -0.00054 -0.05551 -0.02593 -0.08144 -0.04959 D20 2.13528 -0.00008 -0.05591 -0.02704 -0.08295 2.05232 D21 -2.11995 0.00015 -0.05915 -0.02935 -0.08848 -2.20843 D22 -3.09901 0.00067 -0.00712 0.00082 -0.00625 -3.10526 D23 0.00058 -0.00036 0.00179 -0.00235 -0.00062 -0.00003 D24 2.98770 0.00009 0.00982 -0.00910 0.00068 2.98838 D25 0.93579 0.00004 0.00922 -0.00854 0.00065 0.93643 D26 -1.12632 0.00015 0.00928 -0.00765 0.00160 -1.12472 D27 0.89673 -0.00004 0.00875 -0.00944 -0.00069 0.89604 D28 -1.15518 -0.00009 0.00815 -0.00887 -0.00072 -1.15590 D29 3.06589 0.00002 0.00821 -0.00798 0.00023 3.06613 D30 -1.13303 -0.00016 0.01067 -0.00661 0.00410 -1.12894 D31 3.09824 -0.00020 0.01007 -0.00604 0.00406 3.10231 D32 1.03614 -0.00009 0.01013 -0.00515 0.00501 1.04115 D33 -0.97456 0.00018 0.02957 0.04786 0.07742 -0.89714 D34 2.15278 0.00014 0.03347 0.05133 0.08481 2.23759 D35 1.10676 0.00015 0.02946 0.04742 0.07687 1.18363 D36 -2.04908 0.00011 0.03336 0.05089 0.08426 -1.96482 D37 -3.13732 0.00018 0.02844 0.04499 0.07342 -3.06389 D38 -0.00997 0.00014 0.03235 0.04846 0.08082 0.07084 D39 3.03807 -0.00012 -0.00600 -0.00653 -0.01254 3.02553 D40 0.15795 0.00014 -0.01037 -0.00064 -0.01097 0.14698 D41 -0.11773 -0.00017 -0.00206 -0.00305 -0.00515 -0.12288 D42 -2.99785 0.00009 -0.00643 0.00283 -0.00358 -3.00143 D43 -2.76092 -0.00125 0.01105 -0.00085 0.01019 -2.75073 D44 1.36407 0.00125 0.00721 -0.00103 0.00612 1.37019 D45 -0.70330 -0.00017 0.01182 -0.00129 0.01052 -0.69279 D46 0.13714 -0.00139 0.01410 -0.00637 0.00777 0.14491 D47 -2.02105 0.00111 0.01025 -0.00656 0.00370 -2.01736 D48 2.19476 -0.00031 0.01487 -0.00681 0.00810 2.20285 D49 -0.06228 -0.00052 0.02002 0.00388 0.02392 -0.03836 D50 3.06070 -0.00037 0.02732 0.00311 0.03046 3.09116 D51 2.05554 -0.00050 0.02433 0.00402 0.02830 2.08384 D52 -1.10466 -0.00035 0.03163 0.00325 0.03484 -1.06982 D53 -2.10450 -0.00096 0.02203 0.00252 0.02458 -2.07993 D54 1.01848 -0.00081 0.02933 0.00176 0.03111 1.04959 D55 -2.71686 -0.00117 0.00390 0.00296 0.00686 -2.71000 D56 -0.66378 0.00011 0.00396 0.00239 0.00634 -0.65744 D57 1.43987 0.00017 0.00307 0.00326 0.00632 1.44619 D58 1.48605 -0.00163 -0.00041 0.00266 0.00226 1.48831 D59 -2.74406 -0.00035 -0.00035 0.00209 0.00174 -2.74231 D60 -0.64040 -0.00028 -0.00124 0.00296 0.00172 -0.63868 D61 -0.64970 -0.00083 -0.00063 0.00449 0.00387 -0.64583 D62 1.40338 0.00046 -0.00057 0.00391 0.00335 1.40674 D63 -2.77615 0.00052 -0.00146 0.00479 0.00333 -2.77282 D64 3.05488 -0.00095 -0.00169 0.00257 0.00085 3.05572 D65 0.14706 -0.00088 -0.02106 -0.00013 -0.02115 0.12591 D66 -0.10588 -0.00080 0.00584 0.00178 0.00759 -0.09830 D67 -3.01370 -0.00073 -0.01353 -0.00091 -0.01441 -3.02811 D68 -2.83112 0.00287 -0.00821 0.00241 -0.00580 -2.83692 D69 1.39227 0.00125 -0.00817 0.00304 -0.00512 1.38715 D70 -0.68920 0.00116 -0.00771 0.00239 -0.00533 -0.69453 D71 1.40399 -0.00262 -0.00943 -0.00405 -0.01347 1.39052 D72 -1.93188 -0.00101 -0.02042 -0.01102 -0.03140 -1.96328 D73 2.22580 -0.00026 -0.01965 -0.00970 -0.02932 2.19648 D74 0.17512 -0.00046 -0.02119 -0.01017 -0.03133 0.14379 D75 0.97645 -0.00118 -0.00046 -0.00846 -0.00895 0.96750 D76 -1.14905 -0.00043 0.00030 -0.00714 -0.00688 -1.15593 D77 3.08345 -0.00063 -0.00124 -0.00761 -0.00889 3.07457 D78 -2.71205 0.00024 0.03623 0.02375 0.05997 -2.65208 D79 0.43741 -0.00033 0.03879 0.02871 0.06750 0.50491 D80 -0.54941 -0.00003 0.03678 0.02271 0.05949 -0.48992 D81 2.60006 -0.00061 0.03934 0.02767 0.06702 2.66708 D82 1.47773 0.00017 0.03813 0.02434 0.06246 1.54019 D83 -1.65599 -0.00041 0.04068 0.02930 0.06999 -1.58600 D84 -3.04066 0.00092 0.00984 0.00563 0.01549 -3.02517 D85 0.10901 0.00033 0.01249 0.01071 0.02318 0.13218 D86 1.63629 0.00005 0.00612 0.01084 0.01696 1.65325 D87 -2.52120 0.00018 0.00578 0.01121 0.01699 -2.50421 D88 -0.46492 0.00001 0.00582 0.01160 0.01744 -0.44747 D89 -1.19446 0.00002 0.01479 0.00980 0.02458 -1.16988 D90 0.93124 0.00016 0.01445 0.01018 0.02461 0.95585 D91 2.98752 -0.00001 0.01449 0.01057 0.02506 3.01259 D92 0.17252 -0.00039 0.00631 0.00280 0.00915 0.18167 D93 -2.98738 -0.00014 0.00786 -0.00088 0.00704 -2.98033 D94 3.01145 -0.00028 -0.00220 0.00379 0.00153 3.01298 D95 -0.14845 -0.00002 -0.00065 0.00012 -0.00057 -0.14902 D96 2.99452 -0.00012 0.00173 -0.02027 -0.01855 2.97598 D97 -0.15912 0.00010 -0.00124 -0.01982 -0.02105 -0.18017 D98 0.83998 -0.00028 0.00240 -0.02186 -0.01948 0.82050 D99 -2.31366 -0.00006 -0.00057 -0.02141 -0.02198 -2.33564 D100 -1.17708 -0.00005 0.00134 -0.02163 -0.02028 -1.19736 D101 1.95247 0.00017 -0.00163 -0.02117 -0.02279 1.92968 D102 -3.11282 -0.00028 0.00337 -0.00184 0.00154 -3.11128 D103 0.01669 -0.00006 0.00042 -0.00139 -0.00098 0.01571 D104 1.20275 -0.00060 0.00098 0.00346 0.00444 1.20719 D105 -2.94104 -0.00022 0.00129 0.00457 0.00587 -2.93517 D106 -0.83841 -0.00044 0.00291 0.00396 0.00688 -0.83153 D107 -1.95703 -0.00036 0.00258 -0.00020 0.00237 -1.95466 D108 0.18236 0.00002 0.00289 0.00092 0.00380 0.18616 D109 2.28499 -0.00020 0.00451 0.00031 0.00481 2.28980 D110 -1.41788 -0.00039 0.00181 0.00233 0.00413 -1.41375 D111 1.78756 -0.00046 -0.01416 -0.00770 -0.02187 1.76569 D112 2.73983 0.00026 0.00150 0.00059 0.00209 2.74192 D113 -0.33791 0.00020 -0.01447 -0.00944 -0.02391 -0.36182 D114 0.63104 -0.00012 0.00046 0.00206 0.00252 0.63356 D115 -2.44670 -0.00019 -0.01551 -0.00797 -0.02348 -2.47018 D116 3.06208 -0.00045 0.01045 0.00031 0.01076 3.07284 D117 0.95889 -0.00039 0.01150 -0.00021 0.01129 0.97018 D118 -1.09938 0.00004 0.01086 -0.00122 0.00964 -1.08974 D119 -1.07577 -0.00031 0.00985 0.00138 0.01123 -1.06454 D120 3.10422 -0.00025 0.01090 0.00086 0.01177 3.11598 D121 1.04595 0.00018 0.01026 -0.00014 0.01011 1.05606 D122 0.99285 -0.00025 0.00958 0.00025 0.00984 1.00269 D123 -1.11034 -0.00019 0.01063 -0.00026 0.01038 -1.09997 D124 3.11457 0.00023 0.00999 -0.00127 0.00872 3.12329 D125 -3.09234 -0.00023 -0.00242 -0.00409 -0.00652 -3.09886 D126 0.07743 -0.00021 -0.00317 -0.00656 -0.00972 0.06771 D127 -0.01548 -0.00016 0.01378 0.00608 0.01985 0.00437 D128 -3.12890 -0.00015 0.01303 0.00361 0.01665 -3.11224 D129 3.08041 0.00017 -0.00164 0.00798 0.00635 3.08677 D130 -1.09527 0.00022 -0.00179 0.00791 0.00612 -1.08915 D131 0.94216 -0.00035 -0.00150 0.00880 0.00729 0.94945 D132 -0.23550 0.00013 0.04783 0.01695 0.06474 -0.17076 D133 2.92745 -0.00026 0.04851 0.01738 0.06586 2.99330 D134 1.91912 0.00014 0.05297 0.01812 0.07111 1.99023 D135 -1.20112 -0.00025 0.05365 0.01855 0.07222 -1.12889 D136 -2.31470 0.00012 0.05200 0.01890 0.07092 -2.24379 D137 0.84825 -0.00027 0.05268 0.01933 0.07203 0.92028 D138 -1.16492 -0.00009 0.03635 0.02288 0.05925 -1.10567 D139 0.82354 -0.00017 0.03231 0.02373 0.05607 0.87961 D140 2.97349 0.00008 0.02852 0.02008 0.04859 3.02208 D141 -1.32123 -0.00000 0.02448 0.02093 0.04541 -1.27583 D142 0.90071 0.00007 0.03151 0.02000 0.05149 0.95220 D143 2.88917 -0.00001 0.02747 0.02085 0.04830 2.93747 D144 3.05904 0.00004 -0.00605 -0.00152 -0.00757 3.05147 D145 0.91758 0.00002 -0.00579 -0.00138 -0.00717 0.91042 D146 -1.12203 -0.00000 -0.00572 -0.00173 -0.00745 -1.12948 D147 -1.04801 0.00001 -0.00011 -0.00007 -0.00019 -1.04820 D148 3.09372 -0.00000 0.00015 0.00007 0.00021 3.09393 D149 1.05410 -0.00003 0.00022 -0.00027 -0.00007 1.05403 D150 1.02454 -0.00004 -0.00379 -0.00065 -0.00443 1.02011 D151 -1.11692 -0.00005 -0.00352 -0.00052 -0.00403 -1.12095 D152 3.12665 -0.00008 -0.00345 -0.00086 -0.00430 3.12235 D153 3.11102 0.00014 0.00724 0.00259 0.00983 3.12085 D154 -0.00963 -0.00025 0.00789 0.00302 0.01090 0.00127 D155 2.94063 0.00001 -0.00446 -0.01184 -0.01630 2.92433 D156 -1.17585 0.00002 -0.00423 -0.01125 -0.01549 -1.19134 D157 0.86567 -0.00004 -0.00352 -0.01031 -0.01382 0.85185 D158 -1.21209 -0.00002 -0.00459 -0.01167 -0.01626 -1.22835 D159 0.95462 -0.00001 -0.00437 -0.01108 -0.01545 0.93917 D160 2.99614 -0.00007 -0.00365 -0.01013 -0.01378 2.98236 D161 0.83184 -0.00003 -0.00610 -0.01228 -0.01838 0.81345 D162 2.99854 -0.00003 -0.00588 -0.01169 -0.01757 2.98098 D163 -1.24312 -0.00009 -0.00516 -0.01074 -0.01590 -1.25903 D164 2.62090 0.00002 -0.02188 -0.00341 -0.02530 2.59560 D165 -0.54920 0.00001 -0.02116 -0.00092 -0.02207 -0.57127 D166 0.45230 -0.00003 -0.02086 -0.00432 -0.02520 0.42710 D167 -2.71781 -0.00005 -0.02014 -0.00183 -0.02197 -2.73977 D168 -1.58052 -0.00004 -0.02184 -0.00402 -0.02586 -1.60638 D169 1.53257 -0.00006 -0.02112 -0.00152 -0.02263 1.50994 Item Value Threshold Converged? Maximum Force 0.005249 0.002500 NO RMS Force 0.000663 0.001667 YES Maximum Displacement 0.241198 0.010000 NO RMS Displacement 0.047940 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.255454 -3.511149 0.388127 2 6 0 8.734497 -2.230545 0.858694 3 6 0 8.854597 -2.218220 2.379822 4 8 0 9.575337 -2.945638 3.025297 5 8 0 8.090718 -1.258437 2.956700 6 6 0 7.292095 -1.998871 0.327008 7 6 0 7.098162 -0.657880 -0.397705 8 6 0 5.733917 -0.591505 -1.074875 9 8 0 5.326390 -1.474509 -1.825215 10 7 0 4.985295 0.512806 -0.787392 11 6 0 3.735390 0.775823 -1.467023 12 6 0 3.478325 2.296653 -1.336023 13 8 0 4.255181 3.008407 -0.704465 14 6 0 2.603842 -0.106566 -0.870362 15 16 0 1.245274 -0.370617 -2.105830 16 7 0 2.373424 2.775531 -1.963261 17 6 0 1.955016 4.158329 -1.837153 18 6 0 0.644270 4.367743 -1.080376 19 8 0 -0.089051 5.308026 -1.286248 20 8 0 0.423578 3.408100 -0.164781 21 7 0 -3.560990 1.675585 2.185883 22 6 0 -4.207743 2.844238 2.742598 23 6 0 -5.542283 3.226174 2.108270 24 8 0 -6.277707 4.068482 2.566331 25 8 0 -5.806882 2.538931 0.974187 26 6 0 -2.621642 1.778402 1.216751 27 8 0 -2.115776 2.848266 0.870559 28 6 0 -2.214399 0.413487 0.594904 29 7 0 -3.306202 -0.153854 -0.199744 30 6 0 -0.965237 0.597941 -0.258374 31 16 0 -0.354293 -1.010311 -0.937248 32 6 0 -7.234959 -3.100663 -0.948827 33 6 0 -7.762278 -4.461023 -0.479902 34 8 0 -8.836487 -4.640210 0.050630 35 8 0 -6.873477 -5.456511 -0.700055 36 7 0 -8.250922 -2.054865 -0.901226 37 6 0 -6.002666 -2.696459 -0.111410 38 6 0 -5.363538 -1.402409 -0.627275 39 6 0 -4.350871 -0.833158 0.351711 40 8 0 -4.471487 -0.949020 1.575687 41 1 0 10.105157 -3.743569 0.897701 42 1 0 9.486500 -3.450275 -0.600707 43 1 0 9.348616 -1.362514 0.542426 44 1 0 8.265281 -1.314508 3.915459 45 1 0 7.064761 -2.807968 -0.372673 46 1 0 6.569146 -2.079907 1.145222 47 1 0 7.850380 -0.559971 -1.192937 48 1 0 7.241740 0.182514 0.289557 49 1 0 5.363329 1.296426 -0.266998 50 1 0 3.855738 0.509736 -2.526783 51 1 0 3.025640 -1.083506 -0.634322 52 1 0 2.189565 0.348055 0.033772 53 1 0 1.726131 2.115226 -2.380308 54 1 0 1.835264 4.625203 -2.819263 55 1 0 2.753776 4.687141 -1.307441 56 1 0 -0.476649 3.514874 0.227291 57 1 0 -3.993233 0.756952 2.309613 58 1 0 -4.387320 2.706172 3.812758 59 1 0 -3.534766 3.697943 2.622547 60 1 0 -6.660150 2.881912 0.646111 61 1 0 -2.023924 -0.284479 1.418648 62 1 0 -3.255668 -0.058737 -1.205285 63 1 0 -0.178472 1.044348 0.348429 64 1 0 -1.164691 1.279607 -1.088544 65 1 0 -6.918792 -3.226016 -1.992923 66 1 0 -7.281083 -6.274686 -0.356558 67 1 0 -9.004933 -2.285514 -1.546939 68 1 0 -8.684729 -2.069667 0.022699 69 1 0 -5.273606 -3.513015 -0.119874 70 1 0 -6.302620 -2.547269 0.932174 71 1 0 -4.904019 -1.560870 -1.611380 72 1 0 -6.154164 -0.653234 -0.760659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0883458 0.0261961 0.0226382 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4952.1122083795 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08418082 A.U. after 11 cycles Convg = 0.9633D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005759018 RMS 0.000995675 Step number 34 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.74D+00 RLast= 4.44D-01 DXMaxT set to 6.50D-01 Eigenvalues --- 0.00044 0.00139 0.00230 0.00232 0.00241 Eigenvalues --- 0.00431 0.00452 0.00576 0.00715 0.00735 Eigenvalues --- 0.00787 0.01049 0.01332 0.01410 0.01431 Eigenvalues --- 0.01458 0.01490 0.01541 0.01693 0.01809 Eigenvalues --- 0.01954 0.02001 0.02032 0.02082 0.02132 Eigenvalues --- 0.02217 0.02266 0.02282 0.02379 0.02474 Eigenvalues --- 0.02687 0.02758 0.02950 0.03089 0.03313 Eigenvalues --- 0.03526 0.03568 0.03772 0.03899 0.03960 Eigenvalues --- 0.03982 0.04012 0.04219 0.04272 0.04330 Eigenvalues --- 0.04431 0.04495 0.04629 0.04693 0.04701 Eigenvalues --- 0.04774 0.04871 0.04995 0.05126 0.05195 Eigenvalues --- 0.05288 0.05351 0.05373 0.05475 0.05490 Eigenvalues --- 0.05529 0.05567 0.05720 0.05737 0.06466 Eigenvalues --- 0.06672 0.06990 0.07089 0.07227 0.07432 Eigenvalues --- 0.07945 0.08119 0.08387 0.08814 0.09510 Eigenvalues --- 0.09605 0.10656 0.10764 0.11213 0.11355 Eigenvalues --- 0.12073 0.12360 0.12758 0.12855 0.12960 Eigenvalues --- 0.13711 0.14034 0.14281 0.15326 0.15498 Eigenvalues --- 0.15620 0.15913 0.15995 0.16000 0.16005 Eigenvalues --- 0.16012 0.16028 0.16043 0.16243 0.16760 Eigenvalues --- 0.17285 0.17617 0.18379 0.18719 0.18840 Eigenvalues --- 0.19453 0.19712 0.20254 0.21034 0.21789 Eigenvalues --- 0.21937 0.22001 0.22100 0.22223 0.22354 Eigenvalues --- 0.22886 0.23349 0.23604 0.23695 0.24391 Eigenvalues --- 0.24792 0.24841 0.24903 0.24956 0.25008 Eigenvalues --- 0.25024 0.25054 0.25101 0.25160 0.25230 Eigenvalues --- 0.25253 0.25390 0.25718 0.26328 0.26507 Eigenvalues --- 0.26766 0.26903 0.27174 0.27188 0.27776 Eigenvalues --- 0.27872 0.28658 0.31505 0.33930 0.34131 Eigenvalues --- 0.34178 0.34207 0.34221 0.34259 0.34286 Eigenvalues --- 0.34303 0.34304 0.34341 0.34366 0.34369 Eigenvalues --- 0.34421 0.34452 0.34460 0.34466 0.34510 Eigenvalues --- 0.34535 0.34640 0.34838 0.35301 0.35515 Eigenvalues --- 0.35798 0.36646 0.37348 0.37744 0.38203 Eigenvalues --- 0.38339 0.38495 0.38748 0.42660 0.43926 Eigenvalues --- 0.43936 0.43992 0.44024 0.44535 0.45518 Eigenvalues --- 0.47056 0.47179 0.59557 0.60888 0.61215 Eigenvalues --- 0.62293 0.64195 0.66070 0.66754 0.66969 Eigenvalues --- 0.69013 0.70884 0.76626 0.76857 0.77411 Eigenvalues --- 0.80923 0.90751 0.92141 0.92296 0.93062 Eigenvalues --- 0.93359 0.93704 0.94052 0.94195 0.94603 Eigenvalues --- 0.95341 1.01100 1.11965 2.29479 5.93728 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.92972 -2.37204 0.70041 0.45717 0.35587 DIIS coeff's: 0.22637 -0.60787 -0.03170 0.12671 -0.01006 DIIS coeff's: 0.05130 0.04461 0.01424 0.21439 -0.40039 DIIS coeff's: 0.34468 -0.13979 0.05596 -0.02155 0.08668 DIIS coeff's: -0.17105 -0.01161 0.15795 Cosine: 0.148 > 0.000 Length: 4.857 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.05875529 RMS(Int)= 0.00132088 Iteration 2 RMS(Cart)= 0.00216010 RMS(Int)= 0.00018896 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00018895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018895 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75976 -0.00002 0.00102 -0.00040 0.00063 2.76039 R2 1.92314 0.00008 0.00029 -0.00026 0.00003 1.92318 R3 1.92240 -0.00007 0.00024 -0.00028 -0.00004 1.92236 R4 2.88356 -0.00145 0.00021 0.00014 0.00035 2.88391 R5 2.93783 -0.00105 -0.00368 -0.00158 -0.00526 2.93257 R6 2.09636 0.00045 0.00049 -0.00006 0.00042 2.09678 R7 2.28746 0.00096 0.00018 -0.00004 0.00015 2.28761 R8 2.56160 -0.00005 0.00008 -0.00041 -0.00033 2.56127 R9 1.84462 -0.00038 0.00025 -0.00001 0.00025 1.84487 R10 2.90372 -0.00075 0.00005 -0.00126 -0.00122 2.90250 R11 2.06653 -0.00010 0.00045 0.00016 0.00061 2.06714 R12 2.06897 -0.00016 0.00021 0.00059 0.00080 2.06976 R13 2.88090 0.00035 -0.00014 0.00048 0.00034 2.88125 R14 2.07682 -0.00005 -0.00059 0.00098 0.00039 2.07720 R15 2.06941 0.00100 0.00008 -0.00094 -0.00086 2.06854 R16 2.32120 0.00016 -0.00008 -0.00012 -0.00020 2.32100 R17 2.57903 -0.00019 0.00051 0.00044 0.00095 2.57998 R18 2.73413 0.00063 0.00006 -0.00059 -0.00053 2.73360 R19 1.91580 0.00058 -0.00057 0.00008 -0.00049 1.91531 R20 2.92521 -0.00094 -0.00052 -0.00055 -0.00107 2.92414 R21 2.93669 -0.00125 -0.00116 0.00128 0.00013 2.93682 R22 2.07731 -0.00004 0.00026 0.00003 0.00028 2.07759 R23 2.32134 0.00087 -0.00038 -0.00036 -0.00074 2.32059 R24 2.56583 -0.00026 0.00142 0.00015 0.00157 2.56739 R25 3.50584 -0.00016 0.00075 -0.00091 -0.00016 3.50569 R26 2.05975 -0.00013 -0.00011 0.00010 -0.00001 2.05974 R27 2.06644 -0.00023 0.00020 -0.00012 0.00008 2.06652 R28 3.93381 -0.00036 -0.00146 0.00022 -0.00124 3.93257 R29 2.74049 -0.00038 0.00021 0.00006 0.00027 2.74076 R30 1.91686 -0.00043 0.00054 0.00011 0.00065 1.91751 R31 2.88740 0.00055 -0.00063 -0.00085 -0.00149 2.88591 R32 2.06737 0.00011 -0.00012 -0.00004 -0.00016 2.06722 R33 2.06858 -0.00013 0.00015 0.00004 0.00019 2.06878 R34 2.28671 -0.00018 -0.00013 0.00017 0.00004 2.28674 R35 2.54091 -0.00096 0.00186 0.00128 0.00314 2.54406 R36 1.86646 0.00013 -0.00049 0.00053 0.00004 1.86650 R37 2.73454 -0.00068 -0.00011 0.00006 -0.00005 2.73449 R38 2.55789 -0.00097 0.00002 -0.00030 -0.00028 2.55760 R39 1.93273 -0.00049 -0.00004 0.00028 0.00023 1.93296 R40 2.88407 0.00023 -0.00051 -0.00082 -0.00133 2.88274 R41 2.06712 0.00010 0.00069 0.00007 0.00076 2.06788 R42 2.06674 -0.00001 -0.00055 0.00026 -0.00029 2.06645 R43 2.28348 -0.00013 -0.00014 -0.00001 -0.00016 2.28332 R44 2.55530 0.00036 0.00137 0.00027 0.00164 2.55694 R45 1.84511 -0.00007 0.00007 -0.00004 0.00002 1.84513 R46 2.33009 0.00076 -0.00041 0.00024 -0.00017 2.32992 R47 2.93701 0.00101 0.00058 -0.00060 -0.00002 2.93699 R48 2.76790 -0.00054 -0.00043 0.00018 -0.00025 2.76765 R49 2.87990 0.00006 -0.00033 0.00080 0.00047 2.88038 R50 2.07181 -0.00000 -0.00010 -0.00003 -0.00013 2.07168 R51 2.57509 0.00007 0.00024 -0.00066 -0.00041 2.57467 R52 1.91107 -0.00005 0.00008 0.00011 0.00018 1.91125 R53 3.49502 0.00026 0.00062 0.00017 0.00079 3.49581 R54 2.05840 0.00019 0.00033 -0.00000 0.00033 2.05873 R55 2.06459 0.00006 0.00009 -0.00003 0.00006 2.06465 R56 2.89599 -0.00003 0.00059 0.00058 0.00117 2.89717 R57 2.75676 -0.00021 0.00069 -0.00079 -0.00010 2.75666 R58 2.91728 0.00009 -0.00071 -0.00113 -0.00184 2.91545 R59 2.07510 0.00014 0.00020 0.00063 0.00083 2.07593 R60 2.28922 -0.00014 -0.00023 -0.00026 -0.00049 2.28873 R61 2.55598 0.00120 0.00133 0.00046 0.00179 2.55777 R62 1.84531 -0.00014 0.00008 -0.00014 -0.00006 1.84525 R63 1.92592 -0.00013 0.00006 0.00035 0.00041 1.92634 R64 1.92905 -0.00014 -0.00001 0.00030 0.00029 1.92933 R65 2.89638 -0.00048 0.00123 0.00060 0.00183 2.89821 R66 2.06868 -0.00009 0.00006 -0.00036 -0.00030 2.06838 R67 2.07121 0.00002 -0.00000 0.00019 0.00019 2.07140 R68 2.87086 0.00015 -0.00033 -0.00012 -0.00045 2.87042 R69 2.07417 -0.00002 -0.00009 -0.00004 -0.00013 2.07404 R70 2.07366 0.00021 -0.00053 0.00005 -0.00048 2.07318 R71 2.33447 -0.00007 -0.00022 0.00068 0.00046 2.33493 A1 1.91427 -0.00010 -0.00072 -0.00033 -0.00103 1.91324 A2 1.91957 -0.00028 -0.00086 -0.00006 -0.00089 1.91868 A3 1.88678 0.00019 -0.00119 0.00104 -0.00010 1.88668 A4 1.87571 0.00115 -0.00134 -0.00169 -0.00300 1.87271 A5 1.92991 0.00037 -0.00054 -0.00150 -0.00202 1.92789 A6 1.97882 -0.00024 -0.00060 0.00108 0.00045 1.97927 A7 1.99627 -0.00186 0.00012 0.00218 0.00236 1.99862 A8 1.80730 -0.00025 0.00002 0.00202 0.00209 1.80940 A9 1.87498 0.00071 0.00224 -0.00175 0.00049 1.87547 A10 2.18167 0.00028 -0.00180 -0.00072 -0.00271 2.17895 A11 1.96666 -0.00191 0.00199 0.00085 0.00265 1.96930 A12 2.13423 0.00159 0.00061 0.00002 0.00043 2.13466 A13 1.85100 -0.00040 0.00092 -0.00097 -0.00005 1.85095 A14 1.99156 -0.00225 0.00018 0.00338 0.00356 1.99512 A15 1.87700 0.00048 0.00124 -0.00057 0.00070 1.87770 A16 1.92413 0.00110 -0.00256 -0.00096 -0.00362 1.92052 A17 1.89409 0.00140 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0.05275 0.02900 0.08169 2.07192 D135 -1.12889 -0.00059 0.04991 0.02755 0.07740 -1.05149 D136 -2.24379 0.00027 0.05383 0.02952 0.08343 -2.16036 D137 0.92028 -0.00060 0.05099 0.02807 0.07914 0.99942 D138 -1.10567 -0.00021 0.01820 0.03246 0.05072 -1.05495 D139 0.87961 -0.00024 0.02039 0.03189 0.05235 0.93195 D140 3.02208 -0.00002 0.01341 0.02684 0.04021 3.06230 D141 -1.27583 -0.00005 0.01560 0.02627 0.04184 -1.23399 D142 0.95220 -0.00001 0.01366 0.02844 0.04208 0.99428 D143 2.93747 -0.00004 0.01585 0.02787 0.04370 2.98118 D144 3.05147 0.00012 0.00055 0.00468 0.00527 3.05674 D145 0.91042 0.00009 0.00119 0.00457 0.00579 0.91621 D146 -1.12948 0.00005 0.00111 0.00406 0.00520 -1.12428 D147 -1.04820 0.00001 0.00243 0.00765 0.01002 -1.03819 D148 3.09393 -0.00001 0.00306 0.00753 0.01054 3.10446 D149 1.05403 -0.00005 0.00299 0.00702 0.00994 1.06398 D150 1.02011 -0.00005 0.00087 0.00555 0.00644 1.02655 D151 -1.12095 -0.00007 0.00150 0.00543 0.00696 -1.11399 D152 3.12235 -0.00011 0.00143 0.00492 0.00637 3.12871 D153 3.12085 0.00033 0.00283 0.00683 0.00965 3.13049 D154 0.00127 -0.00054 0.00004 0.00541 0.00546 0.00673 D155 2.92433 0.00002 0.00399 -0.00315 0.00085 2.92518 D156 -1.19134 0.00001 0.00387 -0.00203 0.00183 -1.18951 D157 0.85185 -0.00009 0.00591 -0.00231 0.00360 0.85544 D158 -1.22835 0.00000 0.00371 -0.00310 0.00062 -1.22773 D159 0.93917 -0.00001 0.00360 -0.00199 0.00160 0.94077 D160 2.98236 -0.00011 0.00563 -0.00227 0.00337 2.98572 D161 0.81345 0.00007 0.00329 -0.00333 -0.00004 0.81342 D162 2.98098 0.00006 0.00317 -0.00221 0.00094 2.98192 D163 -1.25903 -0.00004 0.00521 -0.00249 0.00271 -1.25631 D164 2.59560 0.00007 -0.03343 -0.00512 -0.03857 2.55703 D165 -0.57127 0.00003 -0.03482 0.00258 -0.03220 -0.60347 D166 0.42710 -0.00003 -0.03275 -0.00595 -0.03874 0.38835 D167 -2.73977 -0.00007 -0.03413 0.00175 -0.03238 -2.77215 D168 -1.60638 -0.00003 -0.03481 -0.00491 -0.03975 -1.64613 D169 1.50994 -0.00007 -0.03620 0.00279 -0.03338 1.47656 Item Value Threshold Converged? Maximum Force 0.005759 0.002500 NO RMS Force 0.000996 0.001667 YES Maximum Displacement 0.277440 0.010000 NO RMS Displacement 0.058677 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.218431 -3.583318 0.509359 2 6 0 8.746299 -2.245326 0.856653 3 6 0 8.902602 -2.086642 2.366409 4 8 0 9.653448 -2.739018 3.056385 5 8 0 8.123671 -1.100981 2.875085 6 6 0 7.302171 -2.026600 0.332351 7 6 0 7.089656 -0.691735 -0.397085 8 6 0 5.718725 -0.639207 -1.062267 9 8 0 5.301435 -1.533507 -1.793444 10 7 0 4.975921 0.473213 -0.788909 11 6 0 3.725671 0.731329 -1.469189 12 6 0 3.476127 2.255089 -1.367726 13 8 0 4.272913 2.980226 -0.778400 14 6 0 2.591782 -0.137178 -0.856640 15 16 0 1.233510 -0.419250 -2.088322 16 7 0 2.354634 2.720460 -1.977228 17 6 0 1.947267 4.109763 -1.891181 18 6 0 0.649091 4.347906 -1.122907 19 8 0 -0.101651 5.264474 -1.369103 20 8 0 0.461214 3.445875 -0.141350 21 7 0 -3.576872 1.728151 2.153084 22 6 0 -4.218928 2.906429 2.694671 23 6 0 -5.572099 3.254761 2.082552 24 8 0 -6.287542 4.132337 2.504393 25 8 0 -5.877333 2.492432 1.007148 26 6 0 -2.625327 1.811410 1.194237 27 8 0 -2.109082 2.872524 0.836935 28 6 0 -2.221794 0.434824 0.596179 29 7 0 -3.312717 -0.141219 -0.193159 30 6 0 -0.966947 0.596640 -0.253793 31 16 0 -0.368822 -1.027146 -0.907787 32 6 0 -7.218548 -3.115958 -0.918462 33 6 0 -7.728411 -4.486613 -0.458261 34 8 0 -8.828770 -4.693431 0.003586 35 8 0 -6.795470 -5.456356 -0.603914 36 7 0 -8.248304 -2.084306 -0.861235 37 6 0 -5.985091 -2.694812 -0.092984 38 6 0 -5.376772 -1.383771 -0.606072 39 6 0 -4.363154 -0.804829 0.365854 40 8 0 -4.484884 -0.905803 1.591284 41 1 0 10.074284 -3.787178 1.020897 42 1 0 9.425969 -3.630494 -0.485394 43 1 0 9.377920 -1.433356 0.440840 44 1 0 8.319841 -1.068021 3.830867 45 1 0 7.076711 -2.839577 -0.363937 46 1 0 6.586159 -2.116430 1.156289 47 1 0 7.834017 -0.589770 -1.199450 48 1 0 7.230187 0.153942 0.283568 49 1 0 5.364966 1.262641 -0.286211 50 1 0 3.841403 0.446076 -2.524626 51 1 0 3.010690 -1.111082 -0.603538 52 1 0 2.178599 0.334518 0.039262 53 1 0 1.697474 2.050005 -2.362263 54 1 0 1.814706 4.545801 -2.885651 55 1 0 2.757589 4.648629 -1.389704 56 1 0 -0.434743 3.570220 0.255351 57 1 0 -4.008445 0.811647 2.294669 58 1 0 -4.371082 2.797047 3.772782 59 1 0 -3.556646 3.761505 2.533383 60 1 0 -6.740678 2.815741 0.685487 61 1 0 -2.040117 -0.249903 1.432833 62 1 0 -3.266147 -0.049389 -1.199294 63 1 0 -0.178874 1.045876 0.349528 64 1 0 -1.157897 1.266101 -1.095853 65 1 0 -6.910978 -3.233422 -1.966498 66 1 0 -7.200859 -6.283297 -0.279399 67 1 0 -9.022441 -2.344570 -1.471232 68 1 0 -8.647245 -2.076206 0.078520 69 1 0 -5.240439 -3.496638 -0.117132 70 1 0 -6.274326 -2.559338 0.955589 71 1 0 -4.927763 -1.525111 -1.597534 72 1 0 -6.182025 -0.647546 -0.720653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0887032 0.0261882 0.0226222 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4952.6732011535 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08433925 A.U. after 12 cycles Convg = 0.6990D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007895714 RMS 0.001370231 Step number 35 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.70D-01 DXMaxT set to 9.19D-01 Eigenvalues --- 0.00029 0.00127 0.00229 0.00231 0.00243 Eigenvalues --- 0.00436 0.00449 0.00581 0.00673 0.00730 Eigenvalues --- 0.00768 0.00961 0.01324 0.01409 0.01428 Eigenvalues --- 0.01454 0.01496 0.01541 0.01693 0.01814 Eigenvalues --- 0.01955 0.02007 0.02025 0.02081 0.02155 Eigenvalues --- 0.02218 0.02259 0.02284 0.02374 0.02546 Eigenvalues --- 0.02686 0.02766 0.02967 0.03081 0.03325 Eigenvalues --- 0.03523 0.03555 0.03713 0.03812 0.03948 Eigenvalues --- 0.03979 0.04012 0.04231 0.04277 0.04323 Eigenvalues --- 0.04380 0.04410 0.04600 0.04643 0.04697 Eigenvalues --- 0.04780 0.04889 0.04978 0.05121 0.05209 Eigenvalues --- 0.05252 0.05359 0.05381 0.05474 0.05482 Eigenvalues --- 0.05529 0.05555 0.05690 0.05736 0.06378 Eigenvalues --- 0.06695 0.07009 0.07093 0.07202 0.07337 Eigenvalues --- 0.07872 0.08121 0.08455 0.08936 0.09545 Eigenvalues --- 0.09636 0.10623 0.10730 0.11203 0.11359 Eigenvalues --- 0.12070 0.12329 0.12754 0.12874 0.12970 Eigenvalues --- 0.13702 0.14030 0.14278 0.15347 0.15506 Eigenvalues --- 0.15670 0.15841 0.15994 0.16002 0.16007 Eigenvalues --- 0.16012 0.16018 0.16043 0.16253 0.16769 Eigenvalues --- 0.17290 0.17636 0.18339 0.18734 0.18851 Eigenvalues --- 0.19358 0.19744 0.20140 0.21131 0.21815 Eigenvalues --- 0.21915 0.22018 0.22095 0.22261 0.22413 Eigenvalues --- 0.22780 0.23349 0.23577 0.23626 0.24211 Eigenvalues --- 0.24726 0.24800 0.24909 0.24973 0.25008 Eigenvalues --- 0.25034 0.25040 0.25091 0.25147 0.25194 Eigenvalues --- 0.25255 0.25375 0.25881 0.26002 0.26391 Eigenvalues --- 0.26872 0.26921 0.27180 0.27226 0.27774 Eigenvalues --- 0.27867 0.28278 0.30815 0.33840 0.34131 Eigenvalues --- 0.34175 0.34205 0.34220 0.34257 0.34286 Eigenvalues --- 0.34303 0.34304 0.34342 0.34367 0.34380 Eigenvalues --- 0.34422 0.34452 0.34460 0.34465 0.34512 Eigenvalues --- 0.34533 0.34639 0.34826 0.35219 0.35488 Eigenvalues --- 0.35651 0.36211 0.37343 0.37780 0.38206 Eigenvalues --- 0.38336 0.38499 0.38723 0.41283 0.43458 Eigenvalues --- 0.43926 0.43936 0.43999 0.44039 0.45225 Eigenvalues --- 0.46842 0.47269 0.59428 0.60889 0.61219 Eigenvalues --- 0.62124 0.63938 0.66018 0.66406 0.66986 Eigenvalues --- 0.67477 0.70913 0.76429 0.76762 0.76964 Eigenvalues --- 0.80854 0.89083 0.90752 0.92265 0.92645 Eigenvalues --- 0.93359 0.93703 0.93866 0.94208 0.94591 Eigenvalues --- 0.95107 0.97808 1.01706 1.63666 6.02826 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.53213 0.22030 0.24757 Cosine: 0.942 > 0.840 Length: 0.913 GDIIS step was calculated using 3 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.05085210 RMS(Int)= 0.00056277 Iteration 2 RMS(Cart)= 0.00131515 RMS(Int)= 0.00000878 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76039 -0.00008 -0.00019 -0.00062 -0.00080 2.75958 R2 1.92318 0.00012 0.00003 -0.00015 -0.00012 1.92306 R3 1.92236 -0.00007 0.00005 -0.00028 -0.00023 1.92213 R4 2.88391 -0.00127 -0.00041 -0.00006 -0.00048 2.88343 R5 2.93257 -0.00063 0.00265 -0.00418 -0.00153 2.93104 R6 2.09678 0.00051 -0.00023 0.00084 0.00060 2.09738 R7 2.28761 0.00095 0.00000 0.00005 0.00005 2.28766 R8 2.56127 -0.00013 0.00023 -0.00005 0.00017 2.56144 R9 1.84487 -0.00038 -0.00021 0.00030 0.00009 1.84496 R10 2.90250 -0.00084 0.00105 -0.00296 -0.00191 2.90058 R11 2.06714 -0.00013 -0.00033 0.00024 -0.00008 2.06706 R12 2.06976 -0.00041 -0.00062 0.00125 0.00063 2.07040 R13 2.88125 0.00030 -0.00016 0.00075 0.00059 2.88184 R14 2.07720 -0.00013 -0.00050 0.00152 0.00102 2.07823 R15 2.06854 0.00119 0.00073 -0.00116 -0.00043 2.06812 R16 2.32100 0.00020 0.00014 -0.00013 0.00001 2.32101 R17 2.57998 -0.00023 -0.00062 0.00068 0.00006 2.58005 R18 2.73360 0.00068 0.00075 -0.00154 -0.00080 2.73280 R19 1.91531 0.00064 0.00045 -0.00039 0.00006 1.91537 R20 2.92414 -0.00122 0.00065 -0.00128 -0.00063 2.92351 R21 2.93682 -0.00149 -0.00031 0.00127 0.00095 2.93777 R22 2.07759 -0.00003 -0.00021 0.00034 0.00013 2.07771 R23 2.32059 0.00112 0.00048 -0.00056 -0.00008 2.32051 R24 2.56739 -0.00091 -0.00090 0.00098 0.00008 2.56747 R25 3.50569 -0.00042 0.00053 -0.00071 -0.00018 3.50551 R26 2.05974 -0.00016 -0.00004 -0.00006 -0.00010 2.05964 R27 2.06652 -0.00027 -0.00010 0.00010 -0.00001 2.06651 R28 3.93257 -0.00030 0.00079 -0.00154 -0.00075 3.93182 R29 2.74076 -0.00102 -0.00017 0.00049 0.00032 2.74108 R30 1.91751 -0.00057 -0.00045 0.00063 0.00018 1.91769 R31 2.88591 0.00071 0.00108 -0.00134 -0.00026 2.88565 R32 2.06722 0.00012 0.00015 -0.00031 -0.00016 2.06705 R33 2.06878 -0.00012 -0.00022 0.00039 0.00017 2.06895 R34 2.28674 -0.00027 -0.00003 0.00010 0.00007 2.28681 R35 2.54406 -0.00160 -0.00248 0.00363 0.00115 2.54521 R36 1.86650 -0.00076 0.00007 0.00070 0.00077 1.86727 R37 2.73449 -0.00071 -0.00012 -0.00050 -0.00062 2.73387 R38 2.55760 -0.00094 -0.00011 -0.00035 -0.00047 2.55713 R39 1.93296 -0.00065 -0.00028 0.00056 0.00027 1.93323 R40 2.88274 0.00071 0.00079 -0.00130 -0.00051 2.88223 R41 2.06788 0.00013 -0.00038 0.00036 -0.00002 2.06786 R42 2.06645 -0.00007 0.00012 0.00022 0.00034 2.06679 R43 2.28332 -0.00024 0.00008 -0.00005 0.00003 2.28336 R44 2.55694 0.00001 -0.00089 0.00143 0.00054 2.55748 R45 1.84513 -0.00009 -0.00005 0.00012 0.00007 1.84520 R46 2.32992 0.00069 0.00016 0.00029 0.00045 2.33036 R47 2.93699 0.00127 0.00050 -0.00085 -0.00035 2.93664 R48 2.76765 -0.00047 -0.00007 -0.00021 -0.00028 2.76737 R49 2.88038 -0.00005 -0.00008 -0.00021 -0.00029 2.88008 R50 2.07168 0.00003 0.00013 -0.00029 -0.00016 2.07152 R51 2.57467 0.00030 0.00032 -0.00075 -0.00043 2.57425 R52 1.91125 -0.00015 -0.00013 0.00027 0.00014 1.91139 R53 3.49581 0.00070 -0.00062 0.00073 0.00011 3.49592 R54 2.05873 0.00021 -0.00016 0.00042 0.00026 2.05899 R55 2.06465 0.00015 -0.00012 0.00009 -0.00003 2.06463 R56 2.89717 0.00007 -0.00100 0.00137 0.00037 2.89754 R57 2.75666 -0.00030 0.00047 -0.00115 -0.00068 2.75597 R58 2.91545 0.00021 0.00118 -0.00129 -0.00011 2.91534 R59 2.07593 0.00025 -0.00062 0.00108 0.00046 2.07639 R60 2.28873 0.00006 0.00034 -0.00070 -0.00036 2.28837 R61 2.55777 0.00054 -0.00088 0.00195 0.00107 2.55884 R62 1.84525 -0.00014 0.00004 -0.00010 -0.00006 1.84519 R63 1.92634 -0.00038 -0.00034 0.00054 0.00020 1.92654 R64 1.92933 -0.00036 -0.00018 0.00038 0.00020 1.92953 R65 2.89821 -0.00070 -0.00129 0.00161 0.00032 2.89853 R66 2.06838 -0.00017 0.00028 -0.00057 -0.00029 2.06809 R67 2.07140 0.00004 -0.00016 0.00028 0.00012 2.07152 R68 2.87042 0.00017 0.00029 -0.00038 -0.00008 2.87033 R69 2.07404 -0.00006 0.00009 -0.00010 -0.00001 2.07403 R70 2.07318 0.00025 0.00030 -0.00021 0.00009 2.07327 R71 2.33493 -0.00036 -0.00035 0.00068 0.00032 2.33526 A1 1.91324 -0.00011 0.00030 0.00007 0.00037 1.91361 A2 1.91868 -0.00028 0.00030 0.00026 0.00056 1.91924 A3 1.88668 0.00019 -0.00019 0.00136 0.00117 1.88785 A4 1.87271 0.00121 0.00172 -0.00064 0.00108 1.87379 A5 1.92789 0.00040 0.00123 -0.00194 -0.00071 1.92719 A6 1.97927 -0.00034 -0.00036 0.00141 0.00105 1.98032 A7 1.99862 -0.00193 -0.00136 0.00028 -0.00107 1.99755 A8 1.80940 -0.00031 -0.00162 0.00166 0.00004 1.80944 A9 1.87547 0.00085 0.00014 -0.00046 -0.00033 1.87514 A10 2.17895 0.00031 0.00120 -0.00040 0.00082 2.17977 A11 1.96930 -0.00169 -0.00144 0.00068 -0.00074 1.96857 A12 2.13466 0.00134 0.00001 -0.00006 -0.00003 2.13464 A13 1.85095 -0.00028 -0.00019 0.00069 0.00049 1.85144 A14 1.99512 -0.00244 -0.00327 0.00552 0.00225 1.99737 A15 1.87770 0.00054 -0.00042 0.00128 0.00086 1.87856 A16 1.92052 0.00135 0.00244 -0.00368 -0.00121 1.91930 A17 1.89135 0.00155 0.00243 -0.00359 -0.00116 1.89019 A18 1.91568 -0.00040 -0.00303 0.00410 0.00107 1.91675 A19 1.85787 -0.00045 0.00231 -0.00444 -0.00213 1.85573 A20 1.94072 0.00022 -0.00063 0.00176 0.00112 1.94184 A21 1.91090 -0.00023 -0.00029 -0.00026 -0.00055 1.91035 A22 1.93731 -0.00030 -0.00153 0.00341 0.00188 1.93919 A23 1.86214 0.00002 -0.00007 -0.00029 -0.00036 1.86178 A24 1.93917 0.00021 0.00169 -0.00206 -0.00036 1.93881 A25 1.87055 0.00008 0.00092 -0.00289 -0.00197 1.86858 A26 2.14138 -0.00174 -0.00258 0.00366 0.00108 2.14246 A27 2.01520 0.00096 0.00181 -0.00253 -0.00071 2.01449 A28 2.12660 0.00078 0.00074 -0.00111 -0.00037 2.12623 A29 2.11936 0.00070 0.00053 -0.00002 0.00051 2.11987 A30 2.12363 0.00064 0.00299 -0.00385 -0.00086 2.12277 A31 2.01089 -0.00140 -0.00264 0.00230 -0.00033 2.01057 A32 1.85903 0.00409 -0.00140 0.00154 0.00015 1.85917 A33 1.92359 0.00141 -0.00046 0.00185 0.00140 1.92499 A34 1.89039 -0.00153 0.00040 0.00088 0.00128 1.89168 A35 1.98975 -0.00780 -0.00159 0.00114 -0.00045 1.98931 A36 1.91285 0.00082 0.00106 -0.00219 -0.00114 1.91171 A37 1.88619 0.00316 0.00202 -0.00314 -0.00112 1.88507 A38 2.10402 0.00406 -0.00028 0.00080 0.00052 2.10454 A39 2.02752 -0.00790 0.00058 -0.00166 -0.00107 2.02645 A40 2.15153 0.00384 -0.00031 0.00090 0.00059 2.15212 A41 1.93637 0.00098 0.00082 -0.00217 -0.00135 1.93502 A42 1.88647 0.00199 -0.00008 0.00059 0.00051 1.88697 A43 1.93642 -0.00236 -0.00032 0.00092 0.00059 1.93701 A44 1.87518 0.00127 0.00008 -0.00036 -0.00028 1.87490 A45 1.91015 -0.00176 -0.00048 0.00083 0.00036 1.91051 A46 1.91812 0.00005 -0.00000 0.00016 0.00016 1.91828 A47 1.80444 -0.00591 0.00080 -0.00008 0.00071 1.80516 A48 2.13336 0.00412 -0.00173 0.00265 0.00098 2.13434 A49 2.06976 -0.00236 -0.00026 -0.00065 -0.00085 2.06891 A50 2.06410 -0.00178 -0.00044 0.00024 -0.00013 2.06397 A51 2.00202 -0.00460 0.00270 -0.00445 -0.00175 2.00027 A52 1.94113 0.00173 -0.00126 0.00167 0.00041 1.94153 A53 1.86584 0.00087 0.00107 -0.00202 -0.00095 1.86489 A54 1.86729 0.00013 0.00016 -0.00013 0.00003 1.86732 A55 1.89864 0.00252 -0.00168 0.00314 0.00147 1.90011 A56 1.88591 -0.00043 -0.00125 0.00225 0.00100 1.88690 A57 2.14497 0.00004 -0.00096 0.00121 0.00026 2.14522 A58 1.96161 0.00000 -0.00044 0.00103 0.00060 1.96221 A59 2.17640 0.00000 0.00146 -0.00243 -0.00097 2.17544 A60 1.91248 0.00015 0.00579 -0.00939 -0.00360 1.90888 A61 2.12589 -0.00025 -0.00163 0.00264 0.00103 2.12692 A62 2.08355 0.00050 0.00011 -0.00047 -0.00034 2.08321 A63 2.03736 -0.00028 -0.00071 -0.00061 -0.00129 2.03607 A64 2.01456 0.00120 0.00215 -0.00100 0.00115 2.01570 A65 1.92735 -0.00033 -0.00096 0.00264 0.00168 1.92904 A66 1.88892 -0.00012 0.00053 -0.00162 -0.00109 1.88783 A67 1.87006 -0.00014 -0.00001 -0.00035 -0.00036 1.86970 A68 1.87496 -0.00053 -0.00141 0.00094 -0.00047 1.87449 A69 1.88356 -0.00016 -0.00048 -0.00063 -0.00111 1.88246 A70 2.15434 -0.00098 -0.00105 -0.00037 -0.00142 2.15292 A71 1.97183 0.00154 0.00115 0.00016 0.00131 1.97314 A72 2.15689 -0.00055 -0.00007 0.00022 0.00014 2.15703 A73 1.84911 -0.00021 -0.00022 -0.00027 -0.00049 1.84862 A74 2.15632 -0.00034 -0.00082 0.00144 0.00062 2.15694 A75 1.98305 0.00026 0.00062 -0.00147 -0.00085 1.98220 A76 2.14368 0.00008 0.00018 0.00011 0.00029 2.14397 A77 1.94160 0.00108 0.00000 -0.00123 -0.00123 1.94037 A78 1.91167 -0.00159 -0.00132 0.00215 0.00083 1.91250 A79 1.87818 0.00027 0.00074 -0.00062 0.00012 1.87831 A80 1.93311 0.00050 -0.00033 0.00123 0.00089 1.93401 A81 1.86407 -0.00051 0.00108 -0.00207 -0.00099 1.86308 A82 1.93419 0.00029 -0.00009 0.00039 0.00030 1.93449 A83 2.14686 0.00016 0.00043 -0.00137 -0.00088 2.14598 A84 2.05572 -0.00018 -0.00054 0.00084 0.00036 2.05608 A85 2.08047 0.00002 -0.00039 0.00100 0.00066 2.08113 A86 1.94996 0.00197 0.00070 -0.00055 0.00014 1.95010 A87 1.90762 -0.00084 -0.00047 0.00068 0.00021 1.90783 A88 1.92938 -0.00033 0.00020 -0.00069 -0.00049 1.92889 A89 1.90059 -0.00093 -0.00076 0.00155 0.00079 1.90138 A90 1.89851 0.00007 0.00110 -0.00241 -0.00132 1.89720 A91 1.87609 -0.00003 -0.00084 0.00153 0.00069 1.87678 A92 1.76511 -0.00677 0.00006 -0.00108 -0.00102 1.76409 A93 1.96680 0.00003 0.00004 0.00004 0.00010 1.96690 A94 1.92765 -0.00043 -0.00591 0.00841 0.00250 1.93015 A95 1.85865 0.00029 0.00373 -0.00610 -0.00236 1.85628 A96 1.92872 0.00038 0.00017 0.00008 0.00027 1.92899 A97 1.88672 -0.00020 0.00206 -0.00250 -0.00044 1.88628 A98 1.89210 -0.00007 0.00020 -0.00046 -0.00026 1.89184 A99 2.17643 0.00069 0.00030 0.00032 0.00061 2.17704 A100 1.95952 0.00002 -0.00038 -0.00017 -0.00055 1.95897 A101 2.14709 -0.00070 0.00006 -0.00013 -0.00007 2.14701 A102 1.85963 -0.00010 0.00010 -0.00008 0.00002 1.85965 A103 1.90927 0.00002 0.00023 -0.00014 0.00009 1.90936 A104 1.89395 -0.00038 -0.00193 0.00284 0.00091 1.89485 A105 1.82977 -0.00001 0.00080 -0.00179 -0.00100 1.82877 A106 1.95138 -0.00004 -0.00047 0.00104 0.00058 1.95196 A107 1.90938 -0.00001 0.00006 -0.00051 -0.00045 1.90892 A108 1.91199 0.00001 -0.00089 0.00152 0.00063 1.91262 A109 1.92730 0.00006 0.00048 -0.00084 -0.00036 1.92694 A110 1.89552 -0.00001 0.00072 -0.00105 -0.00033 1.89518 A111 1.86624 -0.00000 0.00011 -0.00018 -0.00007 1.86617 A112 1.95674 0.00017 0.00094 -0.00029 0.00065 1.95739 A113 1.93307 0.00000 0.00003 0.00016 0.00019 1.93326 A114 1.89386 -0.00027 -0.00063 0.00087 0.00025 1.89410 A115 1.93275 -0.00011 -0.00105 0.00105 -0.00000 1.93275 A116 1.87639 0.00021 0.00140 -0.00257 -0.00116 1.87522 A117 1.86749 -0.00000 -0.00073 0.00074 0.00001 1.86750 A118 2.02372 -0.00014 -0.00073 0.00091 0.00018 2.02390 A119 2.12079 0.00051 0.00015 -0.00042 -0.00027 2.12053 A120 2.13851 -0.00037 0.00050 -0.00038 0.00013 2.13864 D1 -0.74283 -0.00042 0.00084 0.00948 0.01032 -0.73251 D2 -2.93236 0.00091 0.00056 0.01082 0.01139 -2.92097 D3 1.24442 -0.00024 -0.00026 0.01186 0.01159 1.25602 D4 -2.81440 -0.00042 0.00071 0.00762 0.00833 -2.80607 D5 1.27926 0.00091 0.00043 0.00896 0.00939 1.28865 D6 -0.82714 -0.00024 -0.00040 0.01000 0.00960 -0.81754 D7 0.37726 0.00064 -0.02342 0.01368 -0.00974 0.36751 D8 -2.78867 -0.00111 -0.03103 0.02377 -0.00726 -2.79594 D9 2.52372 0.00077 -0.02146 0.01090 -0.01057 2.51315 D10 -0.64221 -0.00098 -0.02907 0.02098 -0.00808 -0.65030 D11 -1.72166 0.00063 -0.02299 0.01153 -0.01147 -1.73313 D12 1.39560 -0.00112 -0.03060 0.02161 -0.00899 1.38661 D13 -2.32393 -0.00152 0.06981 -0.11872 -0.04890 -2.37283 D14 -0.22273 -0.00073 0.07052 -0.11886 -0.04834 -0.27107 D15 1.79449 -0.00025 0.07433 -0.12536 -0.05103 1.74345 D16 1.84286 -0.00204 0.06759 -0.11661 -0.04901 1.79385 D17 -2.33913 -0.00124 0.06831 -0.11676 -0.04845 -2.38758 D18 -0.32191 -0.00076 0.07211 -0.12325 -0.05114 -0.37305 D19 -0.15664 -0.00113 0.07024 -0.11851 -0.04826 -0.20490 D20 1.94456 -0.00033 0.07096 -0.11866 -0.04770 1.89686 D21 -2.32141 0.00014 0.07476 -0.12515 -0.05039 -2.37180 D22 -3.11247 0.00113 0.00492 -0.00557 -0.00065 -3.11312 D23 0.00549 -0.00058 -0.00243 0.00421 0.00177 0.00727 D24 2.99169 0.00006 -0.00172 -0.00964 -0.01136 2.98034 D25 0.93838 0.00004 -0.00107 -0.01019 -0.01125 0.92713 D26 -1.12323 0.00027 -0.00110 -0.00854 -0.00963 -1.13285 D27 0.89812 -0.00016 -0.00080 -0.01226 -0.01307 0.88505 D28 -1.15519 -0.00018 -0.00015 -0.01281 -0.01296 -1.16816 D29 3.06639 0.00005 -0.00018 -0.01116 -0.01134 3.05505 D30 -1.12414 -0.00028 -0.00326 -0.00718 -0.01045 -1.13459 D31 3.10574 -0.00030 -0.00261 -0.00773 -0.01034 3.09539 D32 1.04413 -0.00007 -0.00263 -0.00608 -0.00872 1.03541 D33 -0.88263 0.00019 -0.02596 0.09642 0.07047 -0.81216 D34 2.25627 0.00009 -0.02974 0.10591 0.07617 2.33244 D35 1.20004 0.00006 -0.02671 0.09692 0.07022 1.27026 D36 -1.94425 -0.00004 -0.03049 0.10641 0.07592 -1.86833 D37 -3.04984 0.00027 -0.02475 0.09222 0.06747 -2.98237 D38 0.08906 0.00017 -0.02853 0.10170 0.07317 0.16223 D39 3.01534 -0.00011 0.00787 -0.01750 -0.00965 3.00570 D40 0.14381 0.00037 0.00420 -0.01076 -0.00656 0.13725 D41 -0.12892 -0.00022 0.00410 -0.00810 -0.00400 -0.13292 D42 -3.00045 0.00026 0.00043 -0.00136 -0.00091 -3.00136 D43 -2.74633 -0.00297 -0.00458 0.00122 -0.00336 -2.74970 D44 1.37007 0.00310 -0.00146 -0.00229 -0.00376 1.36631 D45 -0.69005 -0.00062 -0.00388 -0.00008 -0.00396 -0.69402 D46 0.14158 -0.00315 -0.00037 -0.00599 -0.00635 0.13523 D47 -2.02520 0.00292 0.00275 -0.00950 -0.00674 -2.03194 D48 2.19786 -0.00080 0.00033 -0.00729 -0.00695 2.19091 D49 -0.01008 -0.00160 -0.01916 0.01401 -0.00515 -0.01522 D50 3.11559 -0.00103 -0.01897 0.01676 -0.00221 3.11338 D51 2.11525 -0.00180 -0.02170 0.01814 -0.00356 2.11168 D52 -1.04227 -0.00122 -0.02151 0.02089 -0.00063 -1.04290 D53 -2.05147 -0.00247 -0.01940 0.01325 -0.00615 -2.05762 D54 1.07420 -0.00190 -0.01921 0.01600 -0.00322 1.07098 D55 -2.70554 -0.00323 -0.00379 0.00539 0.00160 -2.70394 D56 -0.65381 0.00007 -0.00327 0.00407 0.00080 -0.65301 D57 1.45037 -0.00003 -0.00352 0.00519 0.00167 1.45205 D58 1.48837 -0.00422 -0.00059 0.00130 0.00071 1.48908 D59 -2.74308 -0.00092 -0.00007 -0.00002 -0.00009 -2.74318 D60 -0.63890 -0.00102 -0.00032 0.00110 0.00078 -0.63812 D61 -0.64283 -0.00240 -0.00236 0.00564 0.00328 -0.63955 D62 1.40890 0.00090 -0.00184 0.00432 0.00248 1.41138 D63 -2.77010 0.00080 -0.00209 0.00545 0.00335 -2.76675 D64 3.07015 -0.00328 -0.00696 0.00855 0.00158 3.07174 D65 0.12306 -0.00293 0.00657 -0.00495 0.00162 0.12468 D66 -0.08784 -0.00269 -0.00677 0.01138 0.00461 -0.08324 D67 -3.03494 -0.00234 0.00676 -0.00212 0.00464 -3.03030 D68 -2.83384 0.00552 -0.00001 0.00317 0.00316 -2.83067 D69 1.39075 0.00180 -0.00041 0.00389 0.00347 1.39422 D70 -0.69129 0.00199 -0.00019 0.00345 0.00325 -0.68804 D71 1.38518 -0.00540 0.00583 -0.00470 0.00114 1.38631 D72 -1.98105 -0.00228 0.01609 -0.02525 -0.00916 -1.99021 D73 2.18023 -0.00041 0.01486 -0.02309 -0.00822 2.17201 D74 0.12527 -0.00135 0.01642 -0.02550 -0.00907 0.11619 D75 0.96665 -0.00270 0.00261 -0.01188 -0.00927 0.95738 D76 -1.15526 -0.00083 0.00139 -0.00972 -0.00834 -1.16359 D77 3.07297 -0.00177 0.00295 -0.01213 -0.00919 3.06378 D78 -2.61834 0.00072 -0.03063 0.05581 0.02518 -2.59316 D79 0.54425 -0.00153 -0.03512 0.06516 0.03004 0.57429 D80 -0.45662 -0.00006 -0.03031 0.05485 0.02454 -0.43207 D81 2.70598 -0.00231 -0.03479 0.06420 0.02941 2.73538 D82 1.57669 0.00079 -0.03254 0.05902 0.02648 1.60317 D83 -1.54390 -0.00146 -0.03703 0.06837 0.03134 -1.51256 D84 -3.02399 0.00274 -0.00439 0.01003 0.00564 -3.01836 D85 0.13904 0.00044 -0.00895 0.01952 0.01058 0.14963 D86 1.70021 -0.00028 -0.02617 0.03412 0.00795 1.70816 D87 -2.45897 0.00015 -0.02537 0.03501 0.00964 -2.44934 D88 -0.40076 -0.00030 -0.02618 0.03478 0.00861 -0.39215 D89 -1.14544 -0.00014 -0.01752 0.02802 0.01051 -1.13494 D90 0.97856 0.00030 -0.01672 0.02891 0.01219 0.99075 D91 3.03677 -0.00016 -0.01752 0.02869 0.01116 3.04794 D92 0.17231 -0.00056 0.00211 -0.00416 -0.00204 0.17027 D93 -2.98635 -0.00034 0.00107 0.00066 0.00174 -2.98461 D94 3.02537 -0.00057 -0.00618 0.00179 -0.00439 3.02098 D95 -0.13329 -0.00035 -0.00722 0.00661 -0.00061 -0.13390 D96 3.02132 -0.00039 -0.01662 -0.02874 -0.04537 2.97595 D97 -0.13656 0.00010 -0.01519 -0.02824 -0.04343 -0.17999 D98 0.86681 -0.00067 -0.01684 -0.03122 -0.04807 0.81874 D99 -2.29108 -0.00018 -0.01541 -0.03072 -0.04613 -2.33720 D100 -1.15330 -0.00015 -0.01559 -0.03078 -0.04638 -1.19967 D101 1.97200 0.00034 -0.01416 -0.03028 -0.04443 1.92757 D102 -3.11367 -0.00043 0.00074 -0.00311 -0.00237 -3.11604 D103 0.01160 0.00005 0.00217 -0.00261 -0.00044 0.01116 D104 1.19772 -0.00065 0.00333 -0.00655 -0.00322 1.19450 D105 -2.94256 -0.00039 0.00200 -0.00434 -0.00234 -2.94489 D106 -0.83855 -0.00079 0.00158 -0.00300 -0.00142 -0.83997 D107 -1.96080 -0.00044 0.00229 -0.00175 0.00054 -1.96027 D108 0.18211 -0.00017 0.00096 0.00046 0.00141 0.18352 D109 2.28611 -0.00058 0.00054 0.00180 0.00233 2.28845 D110 -1.41142 -0.00086 -0.00211 0.00651 0.00440 -1.40702 D111 1.74809 -0.00075 0.01365 -0.02453 -0.01088 1.73721 D112 2.74124 0.00007 -0.00020 0.00377 0.00357 2.74481 D113 -0.38243 0.00018 0.01556 -0.02728 -0.01172 -0.39415 D114 0.63345 -0.00026 -0.00057 0.00388 0.00330 0.63676 D115 -2.49022 -0.00015 0.01519 -0.02717 -0.01198 -2.50220 D116 3.07718 -0.00137 -0.00469 0.00724 0.00254 3.07972 D117 0.97250 -0.00090 -0.00388 0.00519 0.00131 0.97381 D118 -1.08911 -0.00016 -0.00268 0.00331 0.00063 -1.08848 D119 -1.05807 -0.00075 -0.00581 0.00797 0.00216 -1.05591 D120 3.12044 -0.00028 -0.00500 0.00593 0.00093 3.12137 D121 1.05883 0.00046 -0.00380 0.00404 0.00025 1.05908 D122 1.00759 -0.00088 -0.00473 0.00642 0.00169 1.00928 D123 -1.09709 -0.00041 -0.00392 0.00437 0.00046 -1.09663 D124 3.12449 0.00033 -0.00272 0.00249 -0.00023 3.12426 D125 -3.10165 -0.00047 0.00292 -0.01070 -0.00779 -3.10944 D126 0.05864 -0.00028 0.00665 -0.01735 -0.01070 0.04794 D127 0.02178 -0.00058 -0.01306 0.02076 0.00770 0.02948 D128 -3.10111 -0.00039 -0.00933 0.01412 0.00479 -3.09632 D129 3.08014 0.00071 0.00153 -0.00344 -0.00191 3.07822 D130 -1.09427 0.00029 0.00088 -0.00191 -0.00103 -1.09529 D131 0.94545 -0.00022 0.00007 -0.00056 -0.00049 0.94496 D132 -0.09461 0.00022 -0.05166 0.05557 0.00392 -0.09069 D133 3.06516 -0.00090 -0.04992 0.05445 0.00453 3.06969 D134 2.07192 0.00041 -0.05583 0.06208 0.00625 2.07817 D135 -1.05149 -0.00071 -0.05409 0.06096 0.00685 -1.04464 D136 -2.16036 0.00027 -0.05659 0.06247 0.00589 -2.15447 D137 0.99942 -0.00085 -0.05486 0.06135 0.00650 1.00591 D138 -1.05495 -0.00020 -0.03840 0.05822 0.01983 -1.03512 D139 0.93195 -0.00040 -0.03837 0.05755 0.01918 0.95113 D140 3.06230 0.00005 -0.03084 0.04712 0.01627 3.07857 D141 -1.23399 -0.00014 -0.03082 0.04644 0.01562 -1.21837 D142 0.99428 0.00004 -0.03243 0.04914 0.01670 1.01098 D143 2.98118 -0.00015 -0.03241 0.04846 0.01605 2.99723 D144 3.05674 0.00000 -0.00059 -0.00385 -0.00444 3.05230 D145 0.91621 -0.00003 -0.00093 -0.00312 -0.00405 0.91215 D146 -1.12428 -0.00003 -0.00059 -0.00348 -0.00406 -1.12834 D147 -1.03819 0.00000 -0.00464 0.00235 -0.00230 -1.04048 D148 3.10446 -0.00003 -0.00498 0.00308 -0.00191 3.10255 D149 1.06398 -0.00003 -0.00464 0.00272 -0.00192 1.06206 D150 1.02655 -0.00006 -0.00192 -0.00092 -0.00283 1.02372 D151 -1.11399 -0.00010 -0.00226 -0.00019 -0.00245 -1.11643 D152 3.12871 -0.00010 -0.00191 -0.00054 -0.00246 3.12626 D153 3.13049 0.00049 -0.00695 0.01121 0.00427 3.13476 D154 0.00673 -0.00062 -0.00525 0.01011 0.00485 0.01158 D155 2.92518 0.00004 0.00364 -0.00578 -0.00214 2.92303 D156 -1.18951 0.00002 0.00298 -0.00451 -0.00153 -1.19104 D157 0.85544 -0.00014 0.00174 -0.00300 -0.00126 0.85418 D158 -1.22773 0.00004 0.00374 -0.00632 -0.00258 -1.23031 D159 0.94077 0.00002 0.00308 -0.00504 -0.00196 0.93881 D160 2.98572 -0.00014 0.00184 -0.00353 -0.00170 2.98403 D161 0.81342 0.00006 0.00457 -0.00763 -0.00307 0.81035 D162 2.98192 0.00004 0.00391 -0.00636 -0.00245 2.97947 D163 -1.25631 -0.00012 0.00267 -0.00485 -0.00218 -1.25850 D164 2.55703 0.00014 0.02431 -0.01783 0.00648 2.56351 D165 -0.60347 -0.00004 0.02053 -0.01111 0.00942 -0.59405 D166 0.38835 0.00010 0.02436 -0.01861 0.00576 0.39411 D167 -2.77215 -0.00008 0.02059 -0.01189 0.00870 -2.76345 D168 -1.64613 0.00004 0.02500 -0.01857 0.00642 -1.63971 D169 1.47656 -0.00014 0.02122 -0.01186 0.00936 1.48592 Item Value Threshold Converged? Maximum Force 0.007896 0.002500 NO RMS Force 0.001370 0.001667 YES Maximum Displacement 0.226102 0.010000 NO RMS Displacement 0.051011 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.313891 -3.540683 0.430997 2 6 0 8.825682 -2.214200 0.797869 3 6 0 9.007629 -2.062937 2.305258 4 8 0 9.775447 -2.712824 2.978753 5 8 0 8.227562 -1.088177 2.833083 6 6 0 7.368398 -2.018281 0.304244 7 6 0 7.097311 -0.656771 -0.350579 8 6 0 5.721776 -0.623545 -1.008180 9 8 0 5.307901 -1.527660 -1.729167 10 7 0 4.973132 0.487511 -0.745246 11 6 0 3.722934 0.734345 -1.428907 12 6 0 3.463775 2.256710 -1.336019 13 8 0 4.251791 2.989649 -0.744645 14 6 0 2.591591 -0.137717 -0.815424 15 16 0 1.241060 -0.433702 -2.052200 16 7 0 2.341573 2.710866 -1.952729 17 6 0 1.924006 4.097994 -1.878432 18 6 0 0.614636 4.328499 -1.127291 19 8 0 -0.152746 5.222758 -1.402683 20 8 0 0.438707 3.451548 -0.120286 21 7 0 -3.610439 1.732406 2.130149 22 6 0 -4.265320 2.911245 2.653994 23 6 0 -5.618946 3.240709 2.033172 24 8 0 -6.362087 4.087109 2.470595 25 8 0 -5.892059 2.500249 0.933757 26 6 0 -2.649350 1.811497 1.180865 27 8 0 -2.136030 2.871924 0.816565 28 6 0 -2.234643 0.431136 0.599881 29 7 0 -3.317616 -0.156682 -0.191443 30 6 0 -0.973565 0.589098 -0.241271 31 16 0 -0.366053 -1.038424 -0.877245 32 6 0 -7.233945 -3.122551 -0.907133 33 6 0 -7.753886 -4.487788 -0.441479 34 8 0 -8.859393 -4.687493 0.010608 35 8 0 -6.822138 -5.461940 -0.569560 36 7 0 -8.258500 -2.085571 -0.863678 37 6 0 -6.001795 -2.700466 -0.080292 38 6 0 -5.381886 -1.398855 -0.603911 39 6 0 -4.371351 -0.814355 0.367830 40 8 0 -4.496606 -0.908581 1.593614 41 1 0 10.177631 -3.737840 0.931664 42 1 0 9.510616 -3.574762 -0.566363 43 1 0 9.433800 -1.387163 0.375903 44 1 0 8.439440 -1.058404 3.785660 45 1 0 7.159613 -2.800710 -0.431080 46 1 0 6.668368 -2.178543 1.131665 47 1 0 7.833020 -0.481318 -1.148953 48 1 0 7.207813 0.157295 0.372468 49 1 0 5.359116 1.283705 -0.250862 50 1 0 3.841189 0.445226 -2.483080 51 1 0 3.014670 -1.108006 -0.555695 52 1 0 2.171719 0.336172 0.076196 53 1 0 1.690472 2.032975 -2.335277 54 1 0 1.800108 4.528557 -2.876303 55 1 0 2.725046 4.643731 -1.369332 56 1 0 -0.466079 3.566315 0.259935 57 1 0 -4.039297 0.814789 2.273796 58 1 0 -4.420209 2.816534 3.733094 59 1 0 -3.609582 3.769779 2.483385 60 1 0 -6.760493 2.809310 0.611677 61 1 0 -2.057841 -0.244813 1.444566 62 1 0 -3.269489 -0.066137 -1.197695 63 1 0 -0.191584 1.046433 0.364134 64 1 0 -1.160440 1.249662 -1.091217 65 1 0 -6.922411 -3.250393 -1.953037 66 1 0 -7.234915 -6.285817 -0.246659 67 1 0 -9.038310 -2.354733 -1.462665 68 1 0 -8.651587 -2.056169 0.078231 69 1 0 -5.262477 -3.507267 -0.092820 70 1 0 -6.294448 -2.552044 0.965642 71 1 0 -4.927408 -1.553746 -1.590841 72 1 0 -6.181541 -0.658631 -0.731614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0898685 0.0259655 0.0224305 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4951.1047098395 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08479069 A.U. after 11 cycles Convg = 0.7407D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007323766 RMS 0.001269607 Step number 36 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 2.79D-01 DXMaxT set to 9.19D-01 Eigenvalues --- 0.00022 0.00149 0.00228 0.00230 0.00243 Eigenvalues --- 0.00348 0.00442 0.00473 0.00603 0.00711 Eigenvalues --- 0.00732 0.00948 0.01247 0.01404 0.01410 Eigenvalues --- 0.01430 0.01477 0.01525 0.01691 0.01814 Eigenvalues --- 0.01953 0.01984 0.02029 0.02087 0.02161 Eigenvalues --- 0.02187 0.02262 0.02323 0.02374 0.02567 Eigenvalues --- 0.02712 0.02785 0.02966 0.03048 0.03385 Eigenvalues --- 0.03540 0.03599 0.03750 0.03839 0.03971 Eigenvalues --- 0.03989 0.04044 0.04220 0.04283 0.04329 Eigenvalues --- 0.04382 0.04489 0.04626 0.04681 0.04703 Eigenvalues --- 0.04779 0.04877 0.04972 0.05147 0.05213 Eigenvalues --- 0.05252 0.05358 0.05380 0.05478 0.05508 Eigenvalues --- 0.05528 0.05590 0.05704 0.05773 0.06393 Eigenvalues --- 0.06705 0.06995 0.07094 0.07209 0.07385 Eigenvalues --- 0.07874 0.08131 0.08396 0.08833 0.09556 Eigenvalues --- 0.09628 0.10613 0.10744 0.11211 0.11356 Eigenvalues --- 0.12076 0.12278 0.12762 0.12855 0.12920 Eigenvalues --- 0.13744 0.14004 0.14272 0.15359 0.15451 Eigenvalues --- 0.15644 0.15843 0.15995 0.15998 0.16006 Eigenvalues --- 0.16012 0.16034 0.16051 0.16256 0.16768 Eigenvalues --- 0.17343 0.17667 0.18293 0.18730 0.18847 Eigenvalues --- 0.19420 0.19621 0.20152 0.21126 0.21806 Eigenvalues --- 0.21905 0.22020 0.22127 0.22175 0.22611 Eigenvalues --- 0.22748 0.23359 0.23576 0.23676 0.24138 Eigenvalues --- 0.24630 0.24763 0.24908 0.24974 0.24998 Eigenvalues --- 0.25027 0.25041 0.25092 0.25149 0.25157 Eigenvalues --- 0.25314 0.25365 0.25871 0.26013 0.26691 Eigenvalues --- 0.26879 0.26977 0.27180 0.27269 0.27793 Eigenvalues --- 0.27874 0.28377 0.30497 0.33710 0.34130 Eigenvalues --- 0.34176 0.34207 0.34225 0.34257 0.34288 Eigenvalues --- 0.34304 0.34307 0.34338 0.34368 0.34378 Eigenvalues --- 0.34422 0.34451 0.34460 0.34464 0.34499 Eigenvalues --- 0.34532 0.34649 0.34829 0.35202 0.35513 Eigenvalues --- 0.35630 0.36193 0.37351 0.37770 0.38211 Eigenvalues --- 0.38312 0.38521 0.38712 0.40573 0.43421 Eigenvalues --- 0.43927 0.43937 0.43999 0.44038 0.45279 Eigenvalues --- 0.46708 0.47269 0.52921 0.60598 0.60931 Eigenvalues --- 0.61230 0.62832 0.64326 0.66360 0.66774 Eigenvalues --- 0.66990 0.70899 0.75234 0.76679 0.76925 Eigenvalues --- 0.80939 0.86225 0.90860 0.92248 0.92673 Eigenvalues --- 0.92769 0.93414 0.93801 0.94191 0.94365 Eigenvalues --- 0.94646 0.97153 1.01968 1.12759 5.30053 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 4.05452 -3.05452 Cosine: 0.971 > 0.970 Length: 1.171 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.919) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.10753032 RMS(Int)= 0.00502291 Iteration 2 RMS(Cart)= 0.01192882 RMS(Int)= 0.00005076 Iteration 3 RMS(Cart)= 0.00008582 RMS(Int)= 0.00003674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003674 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75958 -0.00006 -0.00140 0.00013 -0.00127 2.75831 R2 1.92306 0.00013 -0.00021 0.00016 -0.00005 1.92300 R3 1.92213 -0.00007 -0.00040 -0.00026 -0.00066 1.92147 R4 2.88343 -0.00128 -0.00084 -0.00103 -0.00186 2.88157 R5 2.93104 -0.00061 -0.00267 -0.00793 -0.01061 2.92043 R6 2.09738 0.00041 0.00106 0.00170 0.00275 2.10014 R7 2.28766 0.00090 0.00008 0.00084 0.00092 2.28858 R8 2.56144 -0.00013 0.00030 -0.00032 -0.00002 2.56142 R9 1.84496 -0.00042 0.00016 -0.00011 0.00004 1.84500 R10 2.90058 -0.00069 -0.00335 -0.00202 -0.00536 2.89522 R11 2.06706 -0.00012 -0.00014 0.00056 0.00042 2.06748 R12 2.07040 -0.00052 0.00111 0.00061 0.00172 2.07211 R13 2.88184 0.00035 0.00104 0.00154 0.00258 2.88442 R14 2.07823 -0.00020 0.00179 0.00083 0.00262 2.08085 R15 2.06812 0.00123 -0.00075 -0.00046 -0.00120 2.06691 R16 2.32101 0.00019 0.00002 0.00015 0.00017 2.32118 R17 2.58005 -0.00024 0.00011 0.00014 0.00025 2.58030 R18 2.73280 0.00086 -0.00139 -0.00007 -0.00147 2.73134 R19 1.91537 0.00072 0.00011 0.00101 0.00112 1.91649 R20 2.92351 -0.00099 -0.00110 -0.00055 -0.00165 2.92187 R21 2.93777 -0.00144 0.00167 -0.00054 0.00113 2.93890 R22 2.07771 -0.00002 0.00022 0.00010 0.00031 2.07803 R23 2.32051 0.00114 -0.00014 0.00005 -0.00009 2.32042 R24 2.56747 -0.00106 0.00014 0.00082 0.00097 2.56844 R25 3.50551 -0.00028 -0.00031 0.00196 0.00165 3.50716 R26 2.05964 -0.00014 -0.00018 -0.00042 -0.00060 2.05904 R27 2.06651 -0.00026 -0.00001 -0.00008 -0.00009 2.06642 R28 3.93182 0.00006 -0.00131 -0.00154 -0.00285 3.92897 R29 2.74108 -0.00099 0.00056 0.00113 0.00169 2.74277 R30 1.91769 -0.00062 0.00031 0.00036 0.00067 1.91836 R31 2.88565 0.00046 -0.00046 -0.00026 -0.00072 2.88493 R32 2.06705 0.00014 -0.00028 -0.00013 -0.00042 2.06664 R33 2.06895 -0.00016 0.00030 -0.00020 0.00010 2.06905 R34 2.28681 -0.00019 0.00012 0.00050 0.00062 2.28744 R35 2.54521 -0.00217 0.00202 -0.00041 0.00161 2.54682 R36 1.86727 -0.00088 0.00134 0.00233 0.00367 1.87094 R37 2.73387 -0.00057 -0.00108 -0.00249 -0.00357 2.73029 R38 2.55713 -0.00071 -0.00082 -0.00305 -0.00387 2.55326 R39 1.93323 -0.00067 0.00047 0.00002 0.00049 1.93373 R40 2.88223 0.00062 -0.00089 -0.00177 -0.00267 2.87956 R41 2.06786 0.00001 -0.00003 0.00056 0.00053 2.06839 R42 2.06679 0.00001 0.00059 0.00048 0.00108 2.06787 R43 2.28336 -0.00022 0.00006 -0.00010 -0.00005 2.28331 R44 2.55748 -0.00024 0.00095 0.00182 0.00277 2.56025 R45 1.84520 -0.00012 0.00012 -0.00021 -0.00009 1.84511 R46 2.33036 0.00026 0.00078 0.00126 0.00204 2.33241 R47 2.93664 0.00156 -0.00062 0.00196 0.00135 2.93798 R48 2.76737 -0.00009 -0.00050 -0.00093 -0.00143 2.76594 R49 2.88008 0.00024 -0.00051 -0.00035 -0.00086 2.87922 R50 2.07152 0.00005 -0.00028 -0.00003 -0.00031 2.07121 R51 2.57425 0.00046 -0.00075 -0.00078 -0.00152 2.57272 R52 1.91139 -0.00019 0.00025 0.00015 0.00040 1.91179 R53 3.49592 0.00075 0.00020 -0.00096 -0.00076 3.49516 R54 2.05899 0.00013 0.00045 -0.00028 0.00017 2.05916 R55 2.06463 0.00019 -0.00005 0.00044 0.00040 2.06503 R56 2.89754 0.00001 0.00065 -0.00022 0.00043 2.89797 R57 2.75597 -0.00014 -0.00119 -0.00021 -0.00141 2.75457 R58 2.91534 0.00002 -0.00019 -0.00105 -0.00125 2.91409 R59 2.07639 0.00019 0.00081 0.00041 0.00122 2.07761 R60 2.28837 0.00022 -0.00062 -0.00051 -0.00113 2.28724 R61 2.55884 0.00021 0.00187 0.00357 0.00545 2.56429 R62 1.84519 -0.00013 -0.00010 -0.00040 -0.00050 1.84470 R63 1.92654 -0.00045 0.00035 -0.00023 0.00012 1.92665 R64 1.92953 -0.00042 0.00035 0.00003 0.00038 1.92991 R65 2.89853 -0.00081 0.00055 -0.00060 -0.00004 2.89849 R66 2.06809 -0.00009 -0.00051 -0.00011 -0.00061 2.06747 R67 2.07152 0.00000 0.00020 -0.00001 0.00019 2.07171 R68 2.87033 0.00017 -0.00015 -0.00047 -0.00061 2.86972 R69 2.07403 -0.00008 -0.00002 -0.00009 -0.00011 2.07392 R70 2.07327 0.00028 0.00015 0.00024 0.00039 2.07366 R71 2.33526 -0.00041 0.00056 0.00065 0.00121 2.33647 A1 1.91361 -0.00005 0.00065 -0.00159 -0.00094 1.91268 A2 1.91924 -0.00028 0.00098 -0.00029 0.00069 1.91993 A3 1.88785 0.00015 0.00204 0.00080 0.00284 1.89069 A4 1.87379 0.00117 0.00188 -0.00219 -0.00032 1.87347 A5 1.92719 0.00050 -0.00124 -0.00279 -0.00403 1.92316 A6 1.98032 -0.00038 0.00184 0.00037 0.00221 1.98253 A7 1.99755 -0.00207 -0.00187 0.00100 -0.00088 1.99667 A8 1.80944 -0.00020 0.00007 0.00104 0.00111 1.81055 A9 1.87514 0.00086 -0.00057 0.00288 0.00231 1.87745 A10 2.17977 0.00036 0.00143 -0.00302 -0.00160 2.17817 A11 1.96857 -0.00172 -0.00129 0.00249 0.00120 1.96976 A12 2.13464 0.00132 -0.00005 0.00036 0.00031 2.13494 A13 1.85144 -0.00033 0.00086 -0.00026 0.00061 1.85205 A14 1.99737 -0.00246 0.00393 0.00586 0.00978 2.00715 A15 1.87856 0.00052 0.00150 0.00100 0.00250 1.88106 A16 1.91930 0.00136 -0.00212 -0.00390 -0.00606 1.91324 A17 1.89019 0.00159 -0.00204 -0.00278 -0.00484 1.88535 A18 1.91675 -0.00042 0.00186 0.00254 0.00441 1.92116 A19 1.85573 -0.00043 -0.00373 -0.00343 -0.00716 1.84857 A20 1.94184 0.00035 0.00197 0.00121 0.00317 1.94501 A21 1.91035 -0.00018 -0.00095 0.00112 0.00017 1.91052 A22 1.93919 -0.00036 0.00329 0.00198 0.00528 1.94447 A23 1.86178 0.00004 -0.00063 0.00127 0.00064 1.86241 A24 1.93881 0.00006 -0.00064 -0.00392 -0.00457 1.93424 A25 1.86858 0.00009 -0.00344 -0.00174 -0.00519 1.86339 A26 2.14246 -0.00150 0.00189 0.00212 0.00400 2.14646 A27 2.01449 0.00072 -0.00125 -0.00309 -0.00435 2.01014 A28 2.12623 0.00078 -0.00064 0.00100 0.00034 2.12657 A29 2.11987 0.00075 0.00089 0.00445 0.00533 2.12520 A30 2.12277 0.00064 -0.00150 -0.00081 -0.00231 2.12046 A31 2.01057 -0.00143 -0.00057 -0.00423 -0.00481 2.00576 A32 1.85917 0.00388 0.00026 -0.00217 -0.00191 1.85726 A33 1.92499 0.00081 0.00244 -0.00413 -0.00169 1.92329 A34 1.89168 -0.00131 0.00224 0.00625 0.00850 1.90017 A35 1.98931 -0.00689 -0.00078 0.00052 -0.00027 1.98904 A36 1.91171 0.00057 -0.00199 -0.00188 -0.00387 1.90784 A37 1.88507 0.00307 -0.00196 0.00172 -0.00024 1.88483 A38 2.10454 0.00378 0.00091 0.00122 0.00213 2.10667 A39 2.02645 -0.00732 -0.00188 -0.00349 -0.00538 2.02107 A40 2.15212 0.00355 0.00103 0.00214 0.00317 2.15529 A41 1.93502 0.00156 -0.00236 0.00011 -0.00225 1.93277 A42 1.88697 0.00137 0.00088 -0.00183 -0.00095 1.88603 A43 1.93701 -0.00209 0.00104 0.00055 0.00159 1.93860 A44 1.87490 0.00121 -0.00049 -0.00110 -0.00159 1.87331 A45 1.91051 -0.00202 0.00062 0.00086 0.00148 1.91198 A46 1.91828 0.00012 0.00027 0.00134 0.00161 1.91988 A47 1.80516 -0.00560 0.00125 0.00023 0.00148 1.80663 A48 2.13434 0.00376 0.00172 0.00190 0.00352 2.13786 A49 2.06891 -0.00217 -0.00149 -0.00592 -0.00750 2.06141 A50 2.06397 -0.00160 -0.00023 -0.00029 -0.00062 2.06335 A51 2.00027 -0.00462 -0.00306 -0.00262 -0.00568 1.99459 A52 1.94153 0.00169 0.00071 -0.00130 -0.00059 1.94094 A53 1.86489 0.00096 -0.00167 0.00029 -0.00137 1.86352 A54 1.86732 0.00023 0.00006 0.00071 0.00075 1.86807 A55 1.90011 0.00237 0.00256 0.00111 0.00367 1.90377 A56 1.88690 -0.00042 0.00174 0.00212 0.00385 1.89076 A57 2.14522 0.00019 0.00045 0.00020 0.00064 2.14586 A58 1.96221 -0.00038 0.00105 0.00046 0.00151 1.96372 A59 2.17544 0.00025 -0.00169 -0.00045 -0.00214 2.17330 A60 1.90888 0.00037 -0.00630 -0.00104 -0.00733 1.90154 A61 2.12692 -0.00047 0.00181 0.00451 0.00613 2.13305 A62 2.08321 0.00048 -0.00059 0.00308 0.00230 2.08551 A63 2.03607 -0.00002 -0.00225 0.00250 0.00005 2.03612 A64 2.01570 0.00072 0.00201 -0.00098 0.00102 2.01673 A65 1.92904 -0.00016 0.00294 0.00391 0.00685 1.93589 A66 1.88783 -0.00011 -0.00191 -0.00111 -0.00302 1.88481 A67 1.86970 -0.00009 -0.00064 -0.00097 -0.00162 1.86808 A68 1.87449 -0.00028 -0.00082 0.00142 0.00060 1.87509 A69 1.88246 -0.00013 -0.00193 -0.00249 -0.00442 1.87803 A70 2.15292 -0.00051 -0.00249 -0.00079 -0.00328 2.14963 A71 1.97314 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0.00205 1.90343 A90 1.89720 0.00045 -0.00230 -0.00051 -0.00281 1.89439 A91 1.87678 -0.00014 0.00121 0.00016 0.00137 1.87815 A92 1.76409 -0.00446 -0.00179 -0.00004 -0.00183 1.76226 A93 1.96690 0.00012 0.00018 -0.00116 -0.00100 1.96590 A94 1.93015 -0.00060 0.00437 0.00107 0.00544 1.93559 A95 1.85628 0.00038 -0.00413 -0.00119 -0.00532 1.85096 A96 1.92899 0.00039 0.00047 0.00152 0.00198 1.93097 A97 1.88628 -0.00023 -0.00076 0.00030 -0.00047 1.88581 A98 1.89184 -0.00006 -0.00046 -0.00066 -0.00111 1.89072 A99 2.17704 0.00060 0.00107 0.00077 0.00185 2.17889 A100 1.95897 0.00010 -0.00096 -0.00025 -0.00121 1.95776 A101 2.14701 -0.00068 -0.00013 -0.00049 -0.00062 2.14639 A102 1.85965 -0.00012 0.00003 -0.00115 -0.00111 1.85853 A103 1.90936 -0.00001 0.00016 -0.00037 -0.00022 1.90914 A104 1.89485 -0.00052 0.00158 -0.00091 0.00067 1.89552 A105 1.82877 0.00009 -0.00175 0.00009 -0.00166 1.82711 A106 1.95196 -0.00024 0.00101 0.00036 0.00137 1.95332 A107 1.90892 0.00008 -0.00079 -0.00119 -0.00198 1.90694 A108 1.91262 0.00001 0.00109 0.00074 0.00184 1.91445 A109 1.92694 0.00010 -0.00063 -0.00057 -0.00120 1.92574 A110 1.89518 0.00010 -0.00058 0.00107 0.00048 1.89566 A111 1.86617 -0.00005 -0.00013 -0.00041 -0.00054 1.86563 A112 1.95739 0.00010 0.00114 0.00075 0.00188 1.95927 A113 1.93326 0.00003 0.00033 -0.00011 0.00022 1.93347 A114 1.89410 -0.00025 0.00044 0.00083 0.00127 1.89538 A115 1.93275 -0.00012 -0.00001 -0.00101 -0.00101 1.93174 A116 1.87522 0.00028 -0.00203 0.00047 -0.00156 1.87366 A117 1.86750 -0.00004 0.00002 -0.00095 -0.00093 1.86656 A118 2.02390 -0.00032 0.00032 -0.00029 0.00003 2.02393 A119 2.12053 0.00077 -0.00047 -0.00009 -0.00056 2.11996 A120 2.13864 -0.00045 0.00023 0.00028 0.00050 2.13915 D1 -0.73251 -0.00051 0.01805 0.01127 0.02932 -0.70319 D2 -2.92097 0.00096 0.01991 0.01333 0.03323 -2.88774 D3 1.25602 -0.00025 0.02027 0.01139 0.03166 1.28768 D4 -2.80607 -0.00050 0.01456 0.01144 0.02600 -2.78007 D5 1.28865 0.00097 0.01642 0.01349 0.02991 1.31856 D6 -0.81754 -0.00023 0.01678 0.01155 0.02833 -0.78921 D7 0.36751 0.00068 -0.01704 0.04977 0.03273 0.40024 D8 -2.79594 -0.00107 -0.01270 0.04100 0.02831 -2.76763 D9 2.51315 0.00081 -0.01847 0.04521 0.02674 2.53989 D10 -0.65030 -0.00095 -0.01413 0.03644 0.02231 -0.62799 D11 -1.73313 0.00068 -0.02005 0.04984 0.02979 -1.70334 D12 1.38661 -0.00107 -0.01571 0.04107 0.02536 1.41197 D13 -2.37283 -0.00162 -0.08550 -0.13025 -0.21576 -2.58859 D14 -0.27107 -0.00080 -0.08451 -0.12934 -0.21385 -0.48492 D15 1.74345 -0.00031 -0.08922 -0.13490 -0.22411 1.51934 D16 1.79385 -0.00205 -0.08569 -0.12597 -0.21168 1.58216 D17 -2.38758 -0.00123 -0.08471 -0.12507 -0.20977 -2.59735 D18 -0.37305 -0.00074 -0.08942 -0.13063 -0.22003 -0.59309 D19 -0.20490 -0.00122 -0.08438 -0.12965 -0.21405 -0.41895 D20 1.89686 -0.00039 -0.08339 -0.12875 -0.21213 1.68473 D21 -2.37180 0.00010 -0.08810 -0.13431 -0.22240 -2.59420 D22 -3.11312 0.00109 -0.00113 0.00998 0.00885 -3.10427 D23 0.00727 -0.00063 0.00310 0.00142 0.00452 0.01179 D24 2.98034 0.00018 -0.01985 -0.00120 -0.02107 2.95926 D25 0.92713 0.00003 -0.01967 -0.00419 -0.02388 0.90325 D26 -1.13285 0.00025 -0.01683 -0.00394 -0.02079 -1.15364 D27 0.88505 -0.00004 -0.02285 -0.00426 -0.02710 0.85795 D28 -1.16816 -0.00019 -0.02267 -0.00725 -0.02991 -1.19806 D29 3.05505 0.00003 -0.01982 -0.00701 -0.02682 3.02823 D30 -1.13459 -0.00018 -0.01827 0.00001 -0.01824 -1.15283 D31 3.09539 -0.00033 -0.01808 -0.00298 -0.02105 3.07434 D32 1.03541 -0.00011 -0.01524 -0.00274 -0.01796 1.01745 D33 -0.81216 0.00005 0.12320 0.07909 0.20227 -0.60989 D34 2.33244 -0.00010 0.13317 0.07196 0.20513 2.53757 D35 1.27026 0.00006 0.12276 0.08190 0.20466 1.47491 D36 -1.86833 -0.00010 0.13273 0.07478 0.20751 -1.66082 D37 -2.98237 0.00022 0.11795 0.07850 0.19646 -2.78592 D38 0.16223 0.00006 0.12792 0.07138 0.19931 0.36154 D39 3.00570 -0.00001 -0.01686 0.00242 -0.01444 2.99126 D40 0.13725 0.00036 -0.01147 0.00564 -0.00583 0.13142 D41 -0.13292 -0.00016 -0.00699 -0.00463 -0.01163 -0.14455 D42 -3.00136 0.00021 -0.00160 -0.00141 -0.00302 -3.00438 D43 -2.74970 -0.00271 -0.00588 -0.02091 -0.02679 -2.77649 D44 1.36631 0.00274 -0.00657 -0.01763 -0.02420 1.34211 D45 -0.69402 -0.00065 -0.00693 -0.02108 -0.02801 -0.72203 D46 0.13523 -0.00279 -0.01110 -0.02354 -0.03463 0.10060 D47 -2.03194 0.00267 -0.01179 -0.02026 -0.03204 -2.06399 D48 2.19091 -0.00073 -0.01215 -0.02370 -0.03586 2.15505 D49 -0.01522 -0.00134 -0.00900 -0.00636 -0.01536 -0.03058 D50 3.11338 -0.00109 -0.00386 -0.01678 -0.02064 3.09274 D51 2.11168 -0.00189 -0.00623 -0.01278 -0.01901 2.09268 D52 -1.04290 -0.00164 -0.00110 -0.02319 -0.02429 -1.06719 D53 -2.05762 -0.00222 -0.01076 -0.01157 -0.02233 -2.07995 D54 1.07098 -0.00197 -0.00563 -0.02199 -0.02761 1.04337 D55 -2.70394 -0.00312 0.00280 -0.01127 -0.00847 -2.71240 D56 -0.65301 0.00006 0.00140 -0.01363 -0.01223 -0.66524 D57 1.45205 -0.00019 0.00293 -0.01282 -0.00989 1.44216 D58 1.48908 -0.00401 0.00124 -0.00584 -0.00460 1.48448 D59 -2.74318 -0.00084 -0.00016 -0.00820 -0.00836 -2.75154 D60 -0.63812 -0.00108 0.00136 -0.00739 -0.00602 -0.64415 D61 -0.63955 -0.00242 0.00574 -0.00504 0.00069 -0.63885 D62 1.41138 0.00076 0.00433 -0.00740 -0.00307 1.40831 D63 -2.76675 0.00051 0.00586 -0.00659 -0.00073 -2.76748 D64 3.07174 -0.00300 0.00277 0.00836 0.01116 3.08290 D65 0.12468 -0.00274 0.00283 0.03439 0.03719 0.16187 D66 -0.08324 -0.00274 0.00805 -0.00237 0.00571 -0.07753 D67 -3.03030 -0.00248 0.00812 0.02365 0.03173 -2.99857 D68 -2.83067 0.00451 0.00553 0.01498 0.02052 -2.81016 D69 1.39422 0.00126 0.00607 0.01778 0.02385 1.41807 D70 -0.68804 0.00153 0.00569 0.01634 0.02202 -0.66601 D71 1.38631 -0.00527 0.00199 -0.00223 -0.00025 1.38607 D72 -1.99021 -0.00220 -0.01601 0.00767 -0.00833 -1.99853 D73 2.17201 -0.00041 -0.01438 0.00967 -0.00470 2.16731 D74 0.11619 -0.00140 -0.01586 0.00765 -0.00820 0.10800 D75 0.95738 -0.00252 -0.01621 -0.01888 -0.03511 0.92227 D76 -1.16359 -0.00073 -0.01458 -0.01688 -0.03148 -1.19507 D77 3.06378 -0.00173 -0.01606 -0.01890 -0.03498 3.02880 D78 -2.59316 0.00081 0.04402 0.02232 0.06633 -2.52683 D79 0.57429 -0.00164 0.05252 0.01352 0.06604 0.64033 D80 -0.43207 0.00005 0.04291 0.01942 0.06233 -0.36975 D81 2.73538 -0.00240 0.05141 0.01062 0.06203 2.79742 D82 1.60317 0.00089 0.04630 0.02286 0.06916 1.67234 D83 -1.51256 -0.00156 0.05480 0.01406 0.06887 -1.44369 D84 -3.01836 0.00276 0.00986 0.01014 0.01999 -2.99837 D85 0.14963 0.00026 0.01850 0.00115 0.01964 0.16927 D86 1.70816 -0.00012 0.01390 0.05691 0.07082 1.77898 D87 -2.44934 0.00016 0.01685 0.05801 0.07489 -2.37445 D88 -0.39215 -0.00016 0.01505 0.05655 0.07162 -0.32053 D89 -1.13494 -0.00011 0.01837 0.01677 0.03511 -1.09982 D90 0.99075 0.00017 0.02132 0.01787 0.03918 1.02993 D91 3.04794 -0.00015 0.01952 0.01641 0.03591 3.08385 D92 0.17027 -0.00032 -0.00356 -0.01580 -0.01936 0.15092 D93 -2.98461 -0.00030 0.00304 -0.01739 -0.01434 -2.99895 D94 3.02098 -0.00025 -0.00767 0.02340 0.01572 3.03671 D95 -0.13390 -0.00023 -0.00107 0.02181 0.02074 -0.11316 D96 2.97595 -0.00016 -0.07932 -0.02336 -0.10268 2.87327 D97 -0.17999 0.00005 -0.07593 -0.03057 -0.10650 -0.28649 D98 0.81874 -0.00038 -0.08404 -0.02703 -0.11107 0.70767 D99 -2.33720 -0.00017 -0.08064 -0.03425 -0.11488 -2.45209 D100 -1.19967 -0.00004 -0.08108 -0.02437 -0.10545 -1.30512 D101 1.92757 0.00017 -0.07768 -0.03158 -0.10926 1.81830 D102 -3.11604 -0.00020 -0.00414 -0.00327 -0.00741 -3.12345 D103 0.01116 0.00002 -0.00077 -0.01051 -0.01128 -0.00012 D104 1.19450 -0.00019 -0.00562 -0.00829 -0.01391 1.18059 D105 -2.94489 -0.00022 -0.00408 -0.00638 -0.01047 -2.95536 D106 -0.83997 -0.00062 -0.00248 -0.00829 -0.01077 -0.85073 D107 -1.96027 -0.00017 0.00094 -0.00988 -0.00895 -1.96922 D108 0.18352 -0.00020 0.00247 -0.00798 -0.00550 0.17801 D109 2.28845 -0.00060 0.00408 -0.00988 -0.00580 2.28265 D110 -1.40702 -0.00089 0.00769 0.00512 0.01280 -1.39422 D111 1.73721 -0.00069 -0.01903 -0.01206 -0.03108 1.70612 D112 2.74481 -0.00017 0.00624 0.00342 0.00965 2.75446 D113 -0.39415 0.00003 -0.02048 -0.01376 -0.03424 -0.42839 D114 0.63676 -0.00022 0.00577 0.00480 0.01056 0.64732 D115 -2.50220 -0.00003 -0.02095 -0.01239 -0.03333 -2.53553 D116 3.07972 -0.00149 0.00445 0.00516 0.00960 3.08932 D117 0.97381 -0.00087 0.00230 0.00482 0.00711 0.98092 D118 -1.08848 -0.00026 0.00110 0.00492 0.00602 -1.08246 D119 -1.05591 -0.00072 0.00378 0.00747 0.01124 -1.04466 D120 3.12137 -0.00009 0.00163 0.00713 0.00876 3.13012 D121 1.05908 0.00051 0.00043 0.00723 0.00766 1.06673 D122 1.00928 -0.00097 0.00295 0.00674 0.00969 1.01897 D123 -1.09663 -0.00035 0.00080 0.00640 0.00720 -1.08943 D124 3.12426 0.00026 -0.00040 0.00650 0.00610 3.13036 D125 -3.10944 -0.00042 -0.01361 -0.01174 -0.02536 -3.13480 D126 0.04794 -0.00011 -0.01871 -0.00467 -0.02339 0.02455 D127 0.02948 -0.00061 0.01347 0.00568 0.01916 0.04864 D128 -3.09632 -0.00030 0.00838 0.01274 0.02113 -3.07519 D129 3.07822 0.00083 -0.00335 0.01295 0.00960 3.08783 D130 -1.09529 0.00023 -0.00179 0.01238 0.01059 -1.08470 D131 0.94496 -0.00007 -0.00086 0.01265 0.01179 0.95675 D132 -0.09069 0.00035 0.00686 -0.00524 0.00162 -0.08908 D133 3.06969 -0.00090 0.00792 -0.00706 0.00085 3.07054 D134 2.07817 0.00048 0.01092 -0.00330 0.00763 2.08580 D135 -1.04464 -0.00077 0.01198 -0.00512 0.00687 -1.03777 D136 -2.15447 0.00031 0.01030 -0.00421 0.00608 -2.14838 D137 1.00591 -0.00093 0.01136 -0.00603 0.00532 1.01124 D138 -1.03512 -0.00035 0.03467 0.01305 0.04772 -0.98740 D139 0.95113 -0.00053 0.03353 0.01247 0.04600 0.99713 D140 3.07857 0.00006 0.02845 0.01136 0.03981 3.11838 D141 -1.21837 -0.00012 0.02731 0.01078 0.03809 -1.18027 D142 1.01098 0.00005 0.02920 0.01111 0.04031 1.05129 D143 2.99723 -0.00013 0.02806 0.01053 0.03859 3.03582 D144 3.05230 0.00001 -0.00776 -0.01550 -0.02327 3.02903 D145 0.91215 -0.00001 -0.00709 -0.01418 -0.02127 0.89088 D146 -1.12834 -0.00001 -0.00710 -0.01342 -0.02053 -1.14887 D147 -1.04048 0.00001 -0.00401 -0.01513 -0.01913 -1.05962 D148 3.10255 -0.00002 -0.00334 -0.01380 -0.01714 3.08542 D149 1.06206 -0.00002 -0.00336 -0.01304 -0.01639 1.04566 D150 1.02372 -0.00008 -0.00495 -0.01428 -0.01923 1.00449 D151 -1.11643 -0.00011 -0.00428 -0.01296 -0.01723 -1.13366 D152 3.12626 -0.00011 -0.00429 -0.01220 -0.01649 3.10977 D153 3.13476 0.00048 0.00746 0.00384 0.01130 -3.13713 D154 0.01158 -0.00075 0.00849 0.00204 0.01052 0.02210 D155 2.92303 0.00006 -0.00375 0.00661 0.00286 2.92590 D156 -1.19104 -0.00001 -0.00267 0.00576 0.00309 -1.18795 D157 0.85418 -0.00019 -0.00220 0.00504 0.00284 0.85703 D158 -1.23031 0.00007 -0.00451 0.00493 0.00042 -1.22989 D159 0.93881 0.00000 -0.00343 0.00408 0.00064 0.93945 D160 2.98403 -0.00018 -0.00296 0.00336 0.00040 2.98443 D161 0.81035 0.00013 -0.00536 0.00474 -0.00062 0.80973 D162 2.97947 0.00006 -0.00429 0.00388 -0.00040 2.97907 D163 -1.25850 -0.00011 -0.00382 0.00317 -0.00065 -1.25914 D164 2.56351 0.00017 0.01133 0.01731 0.02864 2.59215 D165 -0.59405 -0.00014 0.01647 0.01016 0.02663 -0.56742 D166 0.39411 0.00015 0.01007 0.01767 0.02773 0.42185 D167 -2.76345 -0.00015 0.01521 0.01052 0.02573 -2.73772 D168 -1.63971 0.00010 0.01123 0.01907 0.03030 -1.60940 D169 1.48592 -0.00021 0.01637 0.01193 0.02830 1.51422 Item Value Threshold Converged? Maximum Force 0.007324 0.002500 NO RMS Force 0.001270 0.001667 YES Maximum Displacement 0.538901 0.010000 NO RMS Displacement 0.112429 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.479045 -3.504690 0.392365 2 6 0 8.979480 -2.167619 0.697673 3 6 0 9.205132 -1.927076 2.186438 4 8 0 10.027774 -2.503636 2.862833 5 8 0 8.400730 -0.960042 2.691429 6 6 0 7.508163 -2.031696 0.244802 7 6 0 7.097351 -0.627076 -0.208585 8 6 0 5.723703 -0.635040 -0.874042 9 8 0 5.321139 -1.566890 -1.565674 10 7 0 4.964945 0.478494 -0.653269 11 6 0 3.723393 0.705190 -1.357705 12 6 0 3.442840 2.223242 -1.271126 13 8 0 4.201271 2.966855 -0.655015 14 6 0 2.595487 -0.180900 -0.756606 15 16 0 1.262450 -0.488346 -2.010750 16 7 0 2.336708 2.658875 -1.929921 17 6 0 1.897305 4.041490 -1.886369 18 6 0 0.553999 4.251732 -1.192136 19 8 0 -0.247264 5.086501 -1.547593 20 8 0 0.385346 3.432274 -0.135542 21 7 0 -3.645927 1.751279 2.057639 22 6 0 -4.305340 2.932866 2.564096 23 6 0 -5.688668 3.211075 1.988796 24 8 0 -6.469627 3.984869 2.490071 25 8 0 -5.942528 2.521608 0.850491 26 6 0 -2.668904 1.814881 1.126548 27 8 0 -2.154112 2.870670 0.747491 28 6 0 -2.242286 0.422747 0.581485 29 7 0 -3.316985 -0.189339 -0.201276 30 6 0 -0.974624 0.564586 -0.251778 31 16 0 -0.364853 -1.073500 -0.856532 32 6 0 -7.295234 -3.089813 -0.863033 33 6 0 -7.846825 -4.438705 -0.385565 34 8 0 -8.961411 -4.613984 0.052544 35 8 0 -6.928331 -5.432395 -0.487023 36 7 0 -8.301291 -2.035124 -0.847674 37 6 0 -6.061413 -2.676057 -0.035707 38 6 0 -5.395930 -1.411652 -0.593378 39 6 0 -4.377032 -0.825970 0.368360 40 8 0 -4.501956 -0.899416 1.596244 41 1 0 10.346765 -3.668407 0.898118 42 1 0 9.668978 -3.586110 -0.603213 43 1 0 9.557613 -1.354353 0.208341 44 1 0 8.649168 -0.864058 3.630733 45 1 0 7.352009 -2.717164 -0.593482 46 1 0 6.843172 -2.378517 1.044704 47 1 0 7.812032 -0.261037 -0.962080 48 1 0 7.122863 0.084010 0.622093 49 1 0 5.343555 1.292641 -0.181732 50 1 0 3.854912 0.419201 -2.411334 51 1 0 3.026897 -1.147415 -0.497849 52 1 0 2.161168 0.284872 0.132309 53 1 0 1.698743 1.964016 -2.305028 54 1 0 1.806692 4.459699 -2.892793 55 1 0 2.669447 4.601617 -1.348921 56 1 0 -0.545228 3.516936 0.191694 57 1 0 -4.062441 0.831532 2.224051 58 1 0 -4.414568 2.883429 3.652057 59 1 0 -3.674609 3.796894 2.333742 60 1 0 -6.838360 2.790875 0.570633 61 1 0 -2.070050 -0.231859 1.443531 62 1 0 -3.277270 -0.098505 -1.208082 63 1 0 -0.197644 1.032639 0.352033 64 1 0 -1.154873 1.208818 -1.115846 65 1 0 -6.977802 -3.242636 -1.904484 66 1 0 -7.363896 -6.245824 -0.168390 67 1 0 -9.097788 -2.318886 -1.417352 68 1 0 -8.675490 -1.955531 0.099229 69 1 0 -5.346755 -3.504180 -0.014710 70 1 0 -6.359356 -2.486004 1.002072 71 1 0 -4.936830 -1.611681 -1.569936 72 1 0 -6.169920 -0.650484 -0.753710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0930665 0.0254890 0.0221131 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4951.4348438475 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08653246 A.U. after 12 cycles Convg = 0.6033D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008363196 RMS 0.000979278 Step number 37 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 9.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00027 0.00142 0.00228 0.00230 0.00245 Eigenvalues --- 0.00295 0.00444 0.00464 0.00602 0.00722 Eigenvalues --- 0.00738 0.00949 0.01235 0.01396 0.01411 Eigenvalues --- 0.01430 0.01476 0.01526 0.01696 0.01815 Eigenvalues --- 0.01954 0.02009 0.02030 0.02091 0.02168 Eigenvalues --- 0.02186 0.02270 0.02325 0.02363 0.02578 Eigenvalues --- 0.02706 0.02785 0.02966 0.03035 0.03358 Eigenvalues --- 0.03542 0.03598 0.03746 0.03834 0.03968 Eigenvalues --- 0.03990 0.04051 0.04213 0.04268 0.04313 Eigenvalues --- 0.04377 0.04466 0.04630 0.04674 0.04716 Eigenvalues --- 0.04778 0.04876 0.04956 0.05153 0.05240 Eigenvalues --- 0.05256 0.05349 0.05370 0.05461 0.05516 Eigenvalues --- 0.05540 0.05586 0.05711 0.05784 0.06391 Eigenvalues --- 0.06730 0.06986 0.07118 0.07209 0.07379 Eigenvalues --- 0.07879 0.08144 0.08378 0.08888 0.09594 Eigenvalues --- 0.09659 0.10561 0.10769 0.11197 0.11357 Eigenvalues --- 0.12087 0.12223 0.12787 0.12892 0.12922 Eigenvalues --- 0.13754 0.13990 0.14266 0.15357 0.15409 Eigenvalues --- 0.15711 0.15818 0.15992 0.15995 0.16004 Eigenvalues --- 0.16010 0.16030 0.16055 0.16242 0.16773 Eigenvalues --- 0.17570 0.17715 0.18292 0.18731 0.18861 Eigenvalues --- 0.19427 0.19674 0.20135 0.21096 0.21823 Eigenvalues --- 0.21897 0.22023 0.22098 0.22168 0.22653 Eigenvalues --- 0.22734 0.23373 0.23603 0.23685 0.24102 Eigenvalues --- 0.24643 0.24759 0.24909 0.24973 0.24992 Eigenvalues --- 0.25020 0.25044 0.25092 0.25142 0.25169 Eigenvalues --- 0.25324 0.25352 0.25899 0.26023 0.26712 Eigenvalues --- 0.26908 0.27036 0.27183 0.27505 0.27811 Eigenvalues --- 0.27960 0.28382 0.30609 0.33696 0.34130 Eigenvalues --- 0.34177 0.34207 0.34226 0.34258 0.34287 Eigenvalues --- 0.34304 0.34306 0.34339 0.34365 0.34381 Eigenvalues --- 0.34423 0.34455 0.34463 0.34479 0.34506 Eigenvalues --- 0.34532 0.34667 0.34823 0.35234 0.35575 Eigenvalues --- 0.35628 0.36216 0.37365 0.37779 0.38210 Eigenvalues --- 0.38328 0.38492 0.38698 0.40219 0.43383 Eigenvalues --- 0.43927 0.43936 0.44000 0.44050 0.45353 Eigenvalues --- 0.46756 0.47262 0.50960 0.60401 0.60915 Eigenvalues --- 0.61227 0.62709 0.64283 0.66348 0.66764 Eigenvalues --- 0.67014 0.70897 0.74804 0.76674 0.76921 Eigenvalues --- 0.80928 0.84351 0.90848 0.92236 0.92527 Eigenvalues --- 0.92945 0.93405 0.93826 0.94191 0.94310 Eigenvalues --- 0.94732 0.96943 1.01973 1.10248 5.71810 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.921 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.90381 -0.90381 Cosine: 0.921 > 0.500 Length: 1.217 GDIIS step was calculated using 2 of the last 26 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.12281538 RMS(Int)= 0.00959604 Iteration 2 RMS(Cart)= 0.02730629 RMS(Int)= 0.00022715 Iteration 3 RMS(Cart)= 0.00046529 RMS(Int)= 0.00005032 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00005032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75831 0.00011 -0.00094 0.00098 0.00004 2.75835 R2 1.92300 0.00010 -0.00004 0.00012 0.00008 1.92308 R3 1.92147 -0.00001 -0.00049 -0.00000 -0.00049 1.92098 R4 2.88157 -0.00033 -0.00138 0.00075 -0.00063 2.88094 R5 2.92043 -0.00015 -0.00788 -0.00443 -0.01231 2.90812 R6 2.10014 -0.00016 0.00204 -0.00032 0.00173 2.10186 R7 2.28858 0.00034 0.00068 0.00061 0.00129 2.28987 R8 2.56142 -0.00023 -0.00001 -0.00032 -0.00033 2.56109 R9 1.84500 -0.00030 0.00003 -0.00033 -0.00030 1.84471 R10 2.89522 -0.00019 -0.00398 -0.00038 -0.00436 2.89086 R11 2.06748 -0.00007 0.00031 0.00049 0.00080 2.06828 R12 2.07211 -0.00072 0.00127 -0.00053 0.00074 2.07286 R13 2.88442 0.00032 0.00192 0.00150 0.00341 2.88783 R14 2.08085 -0.00027 0.00195 0.00039 0.00234 2.08319 R15 2.06691 0.00104 -0.00089 0.00016 -0.00073 2.06618 R16 2.32118 0.00013 0.00013 0.00017 0.00029 2.32147 R17 2.58030 -0.00028 0.00019 -0.00036 -0.00017 2.58013 R18 2.73134 0.00143 -0.00109 0.00268 0.00159 2.73293 R19 1.91649 0.00067 0.00083 0.00143 0.00226 1.91875 R20 2.92187 0.00012 -0.00122 0.00292 0.00169 2.92356 R21 2.93890 0.00004 0.00084 -0.00216 -0.00132 2.93758 R22 2.07803 -0.00004 0.00023 -0.00030 -0.00006 2.07797 R23 2.32042 0.00096 -0.00007 0.00103 0.00096 2.32138 R24 2.56844 -0.00236 0.00072 -0.00195 -0.00123 2.56721 R25 3.50716 0.00066 0.00122 0.00284 0.00406 3.51122 R26 2.05904 -0.00004 -0.00045 -0.00017 -0.00062 2.05842 R27 2.06642 -0.00026 -0.00007 -0.00029 -0.00036 2.06606 R28 3.92897 0.00208 -0.00212 0.00121 -0.00091 3.92806 R29 2.74277 -0.00105 0.00125 0.00026 0.00151 2.74428 R30 1.91836 -0.00070 0.00050 -0.00083 -0.00033 1.91803 R31 2.88493 -0.00079 -0.00053 0.00086 0.00032 2.88526 R32 2.06664 0.00016 -0.00031 -0.00000 -0.00031 2.06633 R33 2.06905 -0.00015 0.00008 -0.00021 -0.00014 2.06892 R34 2.28744 0.00006 0.00046 0.00030 0.00076 2.28819 R35 2.54682 -0.00393 0.00119 -0.00323 -0.00203 2.54478 R36 1.87094 -0.00126 0.00273 0.00073 0.00346 1.87440 R37 2.73029 0.00040 -0.00265 -0.00011 -0.00276 2.72753 R38 2.55326 0.00020 -0.00287 -0.00101 -0.00389 2.54938 R39 1.93373 -0.00075 0.00037 -0.00095 -0.00059 1.93314 R40 2.87956 0.00065 -0.00198 0.00018 -0.00180 2.87776 R41 2.06839 -0.00028 0.00039 -0.00048 -0.00009 2.06831 R42 2.06787 0.00012 0.00080 0.00062 0.00143 2.06930 R43 2.28331 -0.00009 -0.00003 -0.00001 -0.00005 2.28326 R44 2.56025 -0.00141 0.00205 -0.00057 0.00148 2.56173 R45 1.84511 -0.00006 -0.00007 -0.00019 -0.00025 1.84486 R46 2.33241 -0.00147 0.00152 -0.00005 0.00147 2.33388 R47 2.93798 0.00183 0.00100 0.00163 0.00262 2.94061 R48 2.76594 0.00082 -0.00106 0.00007 -0.00099 2.76495 R49 2.87922 0.00191 -0.00064 0.00180 0.00115 2.88038 R50 2.07121 0.00006 -0.00023 0.00010 -0.00013 2.07108 R51 2.57272 0.00126 -0.00113 0.00087 -0.00026 2.57247 R52 1.91179 -0.00021 0.00030 -0.00010 0.00020 1.91199 R53 3.49516 0.00105 -0.00057 -0.00082 -0.00138 3.49378 R54 2.05916 0.00008 0.00012 -0.00030 -0.00017 2.05899 R55 2.06503 0.00012 0.00030 0.00025 0.00055 2.06558 R56 2.89797 -0.00003 0.00032 -0.00009 0.00023 2.89819 R57 2.75457 0.00026 -0.00104 0.00063 -0.00042 2.75415 R58 2.91409 -0.00027 -0.00093 -0.00099 -0.00191 2.91218 R59 2.07761 -0.00001 0.00091 -0.00020 0.00071 2.07832 R60 2.28724 0.00065 -0.00084 0.00040 -0.00044 2.28681 R61 2.56429 -0.00162 0.00405 -0.00015 0.00389 2.56818 R62 1.84470 0.00006 -0.00037 -0.00013 -0.00050 1.84420 R63 1.92665 -0.00046 0.00009 -0.00054 -0.00046 1.92619 R64 1.92991 -0.00053 0.00028 -0.00077 -0.00049 1.92942 R65 2.89849 -0.00092 -0.00003 -0.00211 -0.00214 2.89634 R66 2.06747 0.00009 -0.00046 0.00025 -0.00021 2.06726 R67 2.07171 -0.00009 0.00014 -0.00014 0.00000 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-0.45599 D114 0.64732 -0.00029 0.00784 -0.00018 0.00765 0.65497 D115 -2.53553 0.00021 -0.02475 -0.00011 -0.02485 -2.56038 D116 3.08932 -0.00077 0.00713 -0.01879 -0.01166 3.07766 D117 0.98092 -0.00002 0.00528 -0.01451 -0.00923 0.97170 D118 -1.08246 -0.00032 0.00447 -0.01423 -0.00976 -1.09223 D119 -1.04466 -0.00014 0.00835 -0.01732 -0.00897 -1.05363 D120 3.13012 0.00060 0.00650 -0.01304 -0.00654 3.12359 D121 1.06673 0.00031 0.00569 -0.01276 -0.00707 1.05967 D122 1.01897 -0.00088 0.00719 -0.01851 -0.01132 1.00765 D123 -1.08943 -0.00013 0.00535 -0.01423 -0.00888 -1.09832 D124 3.13036 -0.00043 0.00453 -0.01395 -0.00941 3.12095 D125 -3.13480 -0.00011 -0.01883 -0.00050 -0.01934 3.12904 D126 0.02455 0.00005 -0.01737 0.00258 -0.01479 0.00976 D127 0.04864 -0.00062 0.01423 -0.00057 0.01367 0.06231 D128 -3.07519 -0.00046 0.01569 0.00252 0.01822 -3.05697 D129 3.08783 0.00069 0.00713 0.02098 0.02811 3.11593 D130 -1.08470 -0.00026 0.00786 0.01733 0.02520 -1.05951 D131 0.95675 0.00069 0.00876 0.01759 0.02635 0.98310 D132 -0.08908 0.00070 0.00120 0.00459 0.00580 -0.08327 D133 3.07054 -0.00072 0.00063 -0.01688 -0.01625 3.05429 D134 2.08580 0.00049 0.00567 0.00166 0.00734 2.09314 D135 -1.03777 -0.00093 0.00510 -0.01981 -0.01471 -1.05248 D136 -2.14838 0.00038 0.00452 0.00198 0.00650 -2.14188 D137 1.01124 -0.00104 0.00395 -0.01949 -0.01555 0.99568 D138 -0.98740 -0.00070 0.03544 -0.02869 0.00675 -0.98065 D139 0.99713 -0.00082 0.03416 -0.03021 0.00396 1.00109 D140 3.11838 0.00002 0.02957 -0.02528 0.00429 3.12267 D141 -1.18027 -0.00010 0.02829 -0.02679 0.00150 -1.17877 D142 1.05129 0.00008 0.02993 -0.02307 0.00686 1.05815 D143 3.03582 -0.00003 0.02866 -0.02459 0.00407 3.03989 D144 3.02903 0.00009 -0.01728 0.01948 0.00219 3.03122 D145 0.89088 0.00003 -0.01580 0.01640 0.00060 0.89147 D146 -1.14887 -0.00003 -0.01525 0.01590 0.00065 -1.14822 D147 -1.05962 0.00021 -0.01421 0.01858 0.00437 -1.05524 D148 3.08542 0.00015 -0.01273 0.01550 0.00278 3.08819 D149 1.04566 0.00008 -0.01217 0.01500 0.00283 1.04849 D150 1.00449 -0.00004 -0.01428 0.01627 0.00199 1.00647 D151 -1.13366 -0.00011 -0.01280 0.01319 0.00039 -1.13327 D152 3.10977 -0.00017 -0.01225 0.01269 0.00045 3.11021 D153 -3.13713 0.00037 0.00839 0.00451 0.01287 -3.12426 D154 0.02210 -0.00103 0.00781 -0.01653 -0.00869 0.01341 D155 2.92590 -0.00006 0.00213 -0.01351 -0.01138 2.91451 D156 -1.18795 -0.00016 0.00229 -0.01443 -0.01213 -1.20008 D157 0.85703 -0.00031 0.00211 -0.01552 -0.01341 0.84362 D158 -1.22989 0.00008 0.00031 -0.01020 -0.00989 -1.23977 D159 0.93945 -0.00002 0.00048 -0.01112 -0.01064 0.92881 D160 2.98443 -0.00017 0.00030 -0.01221 -0.01191 2.97251 D161 0.80973 0.00023 -0.00046 -0.00912 -0.00958 0.80015 D162 2.97907 0.00014 -0.00030 -0.01004 -0.01033 2.96873 D163 -1.25914 -0.00002 -0.00048 -0.01113 -0.01161 -1.27075 D164 2.59215 0.00001 0.02127 0.00718 0.02845 2.62060 D165 -0.56742 -0.00014 0.01978 0.00407 0.02385 -0.54356 D166 0.42185 0.00005 0.02060 0.00790 0.02849 0.45034 D167 -2.73772 -0.00009 0.01911 0.00479 0.02390 -2.71382 D168 -1.60940 -0.00003 0.02250 0.00793 0.03044 -1.57897 D169 1.51422 -0.00017 0.02101 0.00483 0.02584 1.54006 Item Value Threshold Converged? Maximum Force 0.008363 0.002500 NO RMS Force 0.000979 0.001667 YES Maximum Displacement 0.773346 0.010000 NO RMS Displacement 0.136173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.656503 -3.455507 0.373122 2 6 0 9.143325 -2.106011 0.587842 3 6 0 9.445546 -1.735348 2.035408 4 8 0 10.351232 -2.204255 2.689766 5 8 0 8.610923 -0.789273 2.530494 6 6 0 7.653983 -2.048770 0.204651 7 6 0 7.089368 -0.646432 -0.029609 8 6 0 5.719505 -0.693158 -0.705340 9 8 0 5.336364 -1.641623 -1.385604 10 7 0 4.952677 0.422143 -0.525769 11 6 0 3.726792 0.637494 -1.262200 12 6 0 3.429262 2.153690 -1.184210 13 8 0 4.155546 2.906622 -0.540293 14 6 0 2.594485 -0.256468 -0.683241 15 16 0 1.281840 -0.566281 -1.961270 16 7 0 2.355903 2.577434 -1.901067 17 6 0 1.905531 3.958013 -1.891684 18 6 0 0.525807 4.157836 -1.269118 19 8 0 -0.293231 4.931643 -1.712491 20 8 0 0.341220 3.394823 -0.174959 21 7 0 -3.688897 1.783713 1.970016 22 6 0 -4.347802 2.973837 2.452405 23 6 0 -5.757398 3.198524 1.921728 24 8 0 -6.567445 3.904879 2.473777 25 8 0 -5.998638 2.552438 0.754659 26 6 0 -2.697426 1.827057 1.056176 27 8 0 -2.184846 2.877693 0.657760 28 6 0 -2.265044 0.422786 0.543806 29 7 0 -3.337316 -0.212992 -0.222241 30 6 0 -0.996274 0.546175 -0.291821 31 16 0 -0.378599 -1.109602 -0.835000 32 6 0 -7.376813 -3.045819 -0.805480 33 6 0 -7.973879 -4.361585 -0.291300 34 8 0 -9.095244 -4.491296 0.144727 35 8 0 -7.094070 -5.393360 -0.382492 36 7 0 -8.345687 -1.957185 -0.821989 37 6 0 -6.129750 -2.650231 0.008892 38 6 0 -5.427477 -1.423831 -0.584284 39 6 0 -4.398898 -0.832222 0.363175 40 8 0 -4.520301 -0.882271 1.592750 41 1 0 10.543893 -3.561221 0.859920 42 1 0 9.813698 -3.614812 -0.618474 43 1 0 9.675763 -1.328826 -0.003438 44 1 0 8.920348 -0.606581 3.438128 45 1 0 7.527546 -2.616482 -0.722504 46 1 0 7.064441 -2.583101 0.959725 47 1 0 7.757417 -0.088004 -0.705702 48 1 0 7.038321 -0.070669 0.898486 49 1 0 5.322288 1.253319 -0.074666 50 1 0 3.882967 0.356117 -2.313667 51 1 0 3.027937 -1.221582 -0.424056 52 1 0 2.143967 0.203483 0.200391 53 1 0 1.732620 1.870685 -2.278163 54 1 0 1.864257 4.366598 -2.905092 55 1 0 2.644563 4.526071 -1.317419 56 1 0 -0.608879 3.448982 0.104723 57 1 0 -4.095347 0.865193 2.163912 58 1 0 -4.409942 2.980277 3.545122 59 1 0 -3.741902 3.835235 2.152470 60 1 0 -6.914882 2.782500 0.508393 61 1 0 -2.090456 -0.210162 1.421329 62 1 0 -3.309131 -0.127510 -1.230010 63 1 0 -0.223851 1.038576 0.298149 64 1 0 -1.177018 1.160441 -1.177700 65 1 0 -7.064337 -3.238049 -1.842286 66 1 0 -7.561185 -6.183713 -0.051521 67 1 0 -9.153300 -2.232289 -1.379704 68 1 0 -8.713767 -1.837034 0.122751 69 1 0 -5.441818 -3.499637 0.053400 70 1 0 -6.420420 -2.421841 1.040989 71 1 0 -4.967051 -1.668345 -1.550030 72 1 0 -6.179989 -0.648124 -0.777167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0972806 0.0249116 0.0217277 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4950.3737004556 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08710846 A.U. after 12 cycles Convg = 0.6865D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.019025199 RMS 0.001637640 Step number 38 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.00D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00056 0.00155 0.00214 0.00230 0.00243 Eigenvalues --- 0.00330 0.00443 0.00461 0.00597 0.00723 Eigenvalues --- 0.00738 0.00948 0.01207 0.01386 0.01413 Eigenvalues --- 0.01430 0.01475 0.01526 0.01697 0.01815 Eigenvalues --- 0.01957 0.02016 0.02031 0.02117 0.02164 Eigenvalues --- 0.02185 0.02261 0.02329 0.02362 0.02612 Eigenvalues --- 0.02705 0.02831 0.02964 0.03053 0.03307 Eigenvalues --- 0.03541 0.03593 0.03711 0.03842 0.03964 Eigenvalues --- 0.03994 0.04029 0.04223 0.04253 0.04295 Eigenvalues --- 0.04376 0.04434 0.04646 0.04668 0.04735 Eigenvalues --- 0.04782 0.04874 0.04944 0.05159 0.05250 Eigenvalues --- 0.05258 0.05352 0.05372 0.05443 0.05515 Eigenvalues --- 0.05555 0.05594 0.05718 0.05780 0.06391 Eigenvalues --- 0.06715 0.06981 0.07122 0.07205 0.07373 Eigenvalues --- 0.07869 0.08130 0.08282 0.08940 0.09622 Eigenvalues --- 0.09714 0.10519 0.10742 0.11188 0.11331 Eigenvalues --- 0.12076 0.12129 0.12823 0.12916 0.12929 Eigenvalues --- 0.13740 0.13968 0.14256 0.15155 0.15401 Eigenvalues --- 0.15746 0.15802 0.15987 0.15996 0.15999 Eigenvalues --- 0.16010 0.16026 0.16050 0.16231 0.16771 Eigenvalues --- 0.17496 0.17718 0.18342 0.18715 0.18878 Eigenvalues --- 0.19470 0.19697 0.20106 0.21029 0.21847 Eigenvalues --- 0.21877 0.22007 0.22061 0.22248 0.22614 Eigenvalues --- 0.22823 0.23356 0.23587 0.23723 0.24091 Eigenvalues --- 0.24620 0.24769 0.24913 0.24969 0.25004 Eigenvalues --- 0.25013 0.25046 0.25091 0.25133 0.25177 Eigenvalues --- 0.25323 0.25401 0.25911 0.26116 0.26709 Eigenvalues --- 0.26905 0.27003 0.27189 0.27476 0.27801 Eigenvalues --- 0.27898 0.28391 0.31263 0.33719 0.34130 Eigenvalues --- 0.34176 0.34205 0.34227 0.34258 0.34290 Eigenvalues --- 0.34305 0.34306 0.34338 0.34361 0.34383 Eigenvalues --- 0.34428 0.34454 0.34463 0.34477 0.34513 Eigenvalues --- 0.34539 0.34667 0.34840 0.35262 0.35599 Eigenvalues --- 0.35620 0.36284 0.37350 0.37579 0.38204 Eigenvalues --- 0.38357 0.38574 0.38668 0.40903 0.43259 Eigenvalues --- 0.43928 0.43936 0.44000 0.44048 0.45226 Eigenvalues --- 0.46741 0.47255 0.48908 0.60168 0.60907 Eigenvalues --- 0.61225 0.62576 0.64266 0.66313 0.66784 Eigenvalues --- 0.67007 0.70934 0.73913 0.76672 0.76917 Eigenvalues --- 0.80673 0.81616 0.90825 0.92215 0.92438 Eigenvalues --- 0.93007 0.93393 0.93786 0.94186 0.94263 Eigenvalues --- 0.94742 0.96168 1.01589 1.09650 5.82256 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.756 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.69520 0.30480 Cosine: 0.996 > 0.970 Length: 1.025 GDIIS step was calculated using 2 of the last 27 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.09731612 RMS(Int)= 0.00473948 Iteration 2 RMS(Cart)= 0.00797510 RMS(Int)= 0.00011481 Iteration 3 RMS(Cart)= 0.00005365 RMS(Int)= 0.00010931 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010931 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75835 0.00068 -0.00001 0.00308 0.00306 2.76142 R2 1.92308 0.00006 -0.00002 0.00067 0.00065 1.92373 R3 1.92098 0.00012 0.00015 0.00027 0.00042 1.92140 R4 2.88094 0.00188 0.00019 -0.00047 -0.00028 2.88065 R5 2.90812 0.00168 0.00367 -0.00219 0.00148 2.90960 R6 2.10186 -0.00061 -0.00052 0.00013 -0.00038 2.10148 R7 2.28987 -0.00033 -0.00038 0.00199 0.00160 2.29147 R8 2.56109 -0.00058 0.00010 -0.00088 -0.00078 2.56031 R9 1.84471 0.00021 0.00009 -0.00135 -0.00126 1.84345 R10 2.89086 0.00105 0.00130 0.00354 0.00484 2.89570 R11 2.06828 0.00019 -0.00024 0.00045 0.00021 2.06849 R12 2.07286 -0.00086 -0.00022 -0.00311 -0.00334 2.06952 R13 2.88783 0.00002 -0.00102 0.00237 0.00135 2.88918 R14 2.08319 -0.00055 -0.00070 -0.00186 -0.00256 2.08063 R15 2.06618 -0.00003 0.00022 0.00298 0.00320 2.06937 R16 2.32147 -0.00013 -0.00009 0.00074 0.00065 2.32212 R17 2.58013 0.00003 0.00005 -0.00266 -0.00260 2.57752 R18 2.73293 0.00105 -0.00047 0.00675 0.00628 2.73920 R19 1.91875 0.00016 -0.00068 0.00457 0.00390 1.92265 R20 2.92356 0.00021 -0.00050 0.00379 0.00328 2.92684 R21 2.93758 0.00186 0.00039 -0.00439 -0.00399 2.93359 R22 2.07797 0.00002 0.00002 -0.00105 -0.00103 2.07694 R23 2.32138 0.00010 -0.00029 0.00314 0.00285 2.32424 R24 2.56721 -0.00197 0.00037 -0.00466 -0.00429 2.56291 R25 3.51122 0.00107 -0.00121 0.00841 0.00719 3.51842 R26 2.05842 0.00009 0.00019 -0.00082 -0.00064 2.05778 R27 2.06606 -0.00019 0.00011 -0.00138 -0.00127 2.06479 R28 3.92806 0.00344 0.00027 0.00434 0.00461 3.93267 R29 2.74428 -0.00076 -0.00045 0.00062 0.00017 2.74446 R30 1.91803 -0.00033 0.00010 -0.00251 -0.00242 1.91561 R31 2.88526 -0.00180 -0.00010 0.00477 0.00467 2.88993 R32 2.06633 0.00012 0.00009 0.00077 0.00086 2.06719 R33 2.06892 -0.00011 0.00004 -0.00159 -0.00155 2.06736 R34 2.28819 0.00009 -0.00023 0.00044 0.00021 2.28841 R35 2.54478 -0.00453 0.00061 -0.01474 -0.01413 2.53065 R36 1.87440 -0.00134 -0.00103 0.00340 0.00237 1.87677 R37 2.72753 0.00145 0.00082 -0.00252 -0.00169 2.72583 R38 2.54938 0.00143 0.00116 -0.00460 -0.00344 2.54594 R39 1.93314 -0.00044 0.00017 -0.00268 -0.00251 1.93064 R40 2.87776 0.00058 0.00054 0.00154 0.00207 2.87984 R41 2.06831 -0.00036 0.00003 -0.00095 -0.00093 2.06738 R42 2.06930 0.00001 -0.00043 0.00090 0.00047 2.06977 R43 2.28326 0.00008 0.00001 0.00009 0.00010 2.28337 R44 2.56173 -0.00192 -0.00044 -0.00226 -0.00270 2.55903 R45 1.84486 0.00003 0.00008 -0.00071 -0.00064 1.84422 R46 2.33388 -0.00221 -0.00044 0.00195 0.00151 2.33539 R47 2.94061 0.00120 -0.00078 0.00615 0.00536 2.94597 R48 2.76495 0.00121 0.00030 -0.00158 -0.00129 2.76367 R49 2.88038 0.00268 -0.00034 0.00309 0.00275 2.88312 R50 2.07108 0.00009 0.00004 0.00074 0.00078 2.07187 R51 2.57247 0.00150 0.00008 0.00163 0.00170 2.57417 R52 1.91199 -0.00016 -0.00006 -0.00048 -0.00054 1.91145 R53 3.49378 0.00101 0.00041 -0.00482 -0.00440 3.48937 R54 2.05899 0.00011 0.00005 -0.00079 -0.00074 2.05825 R55 2.06558 0.00010 -0.00016 -0.00001 -0.00017 2.06540 R56 2.89819 -0.00044 -0.00007 -0.00496 -0.00503 2.89317 R57 2.75415 0.00060 0.00012 0.00248 0.00261 2.75676 R58 2.91218 0.00039 0.00057 0.00398 0.00455 2.91673 R59 2.07832 -0.00026 -0.00021 -0.00268 -0.00289 2.07543 R60 2.28681 0.00071 0.00013 0.00117 0.00130 2.28811 R61 2.56818 -0.00296 -0.00116 -0.00016 -0.00133 2.56685 R62 1.84420 0.00027 0.00015 -0.00046 -0.00031 1.84389 R63 1.92619 -0.00019 0.00014 -0.00153 -0.00139 1.92480 R64 1.92942 -0.00019 0.00015 -0.00115 -0.00100 1.92842 R65 2.89634 -0.00035 0.00064 -0.00745 -0.00681 2.88953 R66 2.06726 0.00017 0.00006 0.00136 0.00142 2.06868 R67 2.07171 -0.00004 -0.00000 -0.00067 -0.00067 2.07104 R68 2.86943 0.00034 0.00009 0.00132 0.00141 2.87084 R69 2.07392 -0.00001 0.00000 0.00053 0.00053 2.07445 R70 2.07457 0.00008 -0.00027 0.00201 0.00173 2.07631 R71 2.33677 -0.00113 -0.00009 -0.00163 -0.00172 2.33505 A1 1.90948 0.00017 0.00095 -0.00510 -0.00415 1.90533 A2 1.92063 -0.00000 -0.00021 -0.00121 -0.00143 1.91921 A3 1.89177 -0.00024 -0.00032 -0.00285 -0.00319 1.88859 A4 1.87001 -0.00137 0.00103 -0.00253 -0.00153 1.86848 A5 1.91560 -0.00070 0.00226 -0.00446 -0.00221 1.91339 A6 1.98178 0.00022 0.00022 -0.00607 -0.00587 1.97591 A7 2.00341 0.00246 -0.00201 0.01456 0.01255 2.01596 A8 1.81314 -0.00014 -0.00077 -0.00676 -0.00757 1.80557 A9 1.88065 -0.00034 -0.00095 0.00530 0.00436 1.88501 A10 2.17346 -0.00124 0.00141 -0.00788 -0.00700 2.16646 A11 1.97632 0.00300 -0.00196 0.00887 0.00639 1.98271 A12 2.13312 -0.00179 0.00054 -0.00233 -0.00232 2.13080 A13 1.84948 -0.00034 0.00077 -0.00731 -0.00655 1.84294 A14 2.01465 0.00113 -0.00224 -0.00610 -0.00834 2.00630 A15 1.87910 -0.00074 0.00059 -0.00870 -0.00811 1.87099 A16 1.90776 -0.00023 0.00163 0.00506 0.00671 1.91447 A17 1.87877 -0.00019 0.00196 0.00490 0.00681 1.88559 A18 1.93220 -0.00033 -0.00329 -0.00074 -0.00403 1.92817 A19 1.84249 0.00029 0.00182 0.00643 0.00826 1.85075 A20 1.95038 0.00015 -0.00160 0.00160 -0.00000 1.95037 A21 1.91199 0.00038 -0.00044 0.00461 0.00418 1.91617 A22 1.94977 -0.00016 -0.00158 -0.00387 -0.00546 1.94432 A23 1.86244 -0.00009 -0.00001 0.00019 0.00018 1.86262 A24 1.92793 -0.00021 0.00188 -0.00121 0.00067 1.92860 A25 1.85681 -0.00007 0.00196 -0.00116 0.00081 1.85762 A26 2.15081 0.00035 -0.00130 -0.00632 -0.00774 2.14307 A27 2.00459 -0.00001 0.00165 0.00235 0.00389 2.00848 A28 2.12744 -0.00032 -0.00026 0.00457 0.00419 2.13163 A29 2.13027 -0.00062 -0.00151 0.00500 0.00349 2.13376 A30 2.12078 0.00058 -0.00009 0.01319 0.01310 2.13387 A31 1.99643 0.00006 0.00278 -0.02106 -0.01826 1.97817 A32 1.85801 -0.00214 -0.00022 -0.00728 -0.00759 1.85043 A33 1.92000 -0.00249 0.00098 -0.00741 -0.00650 1.91350 A34 1.90544 0.00092 -0.00157 0.00648 0.00492 1.91036 A35 1.98749 0.00567 0.00046 -0.00654 -0.00615 1.98134 A36 1.90318 -0.00157 0.00139 -0.00016 0.00126 1.90443 A37 1.88855 -0.00049 -0.00111 0.01509 0.01399 1.90254 A38 2.10995 -0.00164 -0.00098 0.00058 -0.00051 2.10944 A39 2.01644 0.00230 0.00138 -0.00370 -0.00244 2.01401 A40 2.15622 -0.00070 -0.00028 0.00202 0.00163 2.15785 A41 1.93296 0.00507 -0.00006 0.00813 0.00808 1.94104 A42 1.88420 -0.00429 0.00055 -0.00322 -0.00268 1.88152 A43 1.93824 0.00203 0.00011 -0.00234 -0.00223 1.93601 A44 1.87240 -0.00072 0.00027 -0.00023 0.00004 1.87244 A45 1.91235 -0.00253 -0.00011 -0.00391 -0.00402 1.90833 A46 1.92240 0.00035 -0.00075 0.00171 0.00095 1.92336 A47 1.80825 0.00481 -0.00048 0.00502 0.00454 1.81279 A48 2.13904 -0.00225 -0.00035 -0.00536 -0.00649 2.13256 A49 2.05335 0.00122 0.00240 -0.01353 -0.01188 2.04147 A50 2.06454 0.00107 -0.00036 0.00106 -0.00014 2.06441 A51 1.99030 -0.00205 0.00128 0.00902 0.01030 2.00059 A52 1.94008 0.00038 0.00026 -0.00701 -0.00676 1.93332 A53 1.86221 0.00083 0.00039 0.00454 0.00493 1.86715 A54 1.87014 0.00104 -0.00062 0.00246 0.00185 1.87199 A55 1.90520 0.00008 -0.00043 -0.00626 -0.00672 1.89849 A56 1.89413 -0.00025 -0.00101 -0.00345 -0.00446 1.88967 A57 2.14788 0.00145 -0.00060 -0.00240 -0.00312 2.14475 A58 1.96169 -0.00376 0.00060 -0.00519 -0.00470 1.95699 A59 2.17352 0.00231 -0.00007 0.00802 0.00784 2.18136 A60 1.90653 0.00120 -0.00149 0.03330 0.03182 1.93835 A61 2.13578 -0.00090 -0.00081 -0.00206 -0.00286 2.13292 A62 2.08936 0.00014 -0.00115 0.00667 0.00554 2.09490 A63 2.03671 0.00071 -0.00018 0.00051 0.00034 2.03706 A64 2.01280 -0.00101 0.00117 -0.00206 -0.00089 2.01192 A65 1.94383 0.00012 -0.00237 0.00254 0.00016 1.94399 A66 1.88020 0.00004 0.00138 -0.00027 0.00111 1.88131 A67 1.86972 0.00035 -0.00049 0.00282 0.00234 1.87205 A68 1.87618 0.00039 -0.00032 -0.00124 -0.00156 1.87462 A69 1.87575 0.00020 0.00068 -0.00201 -0.00133 1.87442 A70 2.15030 0.00145 -0.00020 0.00064 0.00044 2.15074 A71 1.97623 -0.00122 -0.00001 0.00071 0.00070 1.97693 A72 2.15636 -0.00023 0.00025 -0.00133 -0.00108 2.15528 A73 1.84614 0.00028 0.00016 0.00016 0.00032 1.84646 A74 2.15420 -0.00205 0.00094 -0.00804 -0.00710 2.14711 A75 1.98041 0.00122 -0.00012 0.00414 0.00401 1.98442 A76 2.14856 0.00083 -0.00082 0.00383 0.00300 2.15156 A77 1.94002 -0.00041 -0.00014 0.00278 0.00264 1.94265 A78 1.91639 0.00387 -0.00066 -0.00258 -0.00323 1.91316 A79 1.87738 -0.00085 0.00012 0.00303 0.00313 1.88051 A80 1.93710 -0.00271 -0.00026 -0.00236 -0.00262 1.93449 A81 1.85980 0.00112 0.00039 0.00367 0.00405 1.86385 A82 1.93169 -0.00109 0.00060 -0.00426 -0.00366 1.92803 A83 2.14600 0.00240 -0.00018 0.00657 0.00580 2.15181 A84 2.05370 -0.00104 0.00050 -0.00206 -0.00214 2.05156 A85 2.08116 -0.00131 0.00016 -0.00094 -0.00137 2.07979 A86 1.94622 -0.00839 0.00129 -0.00428 -0.00300 1.94321 A87 1.90694 0.00203 0.00011 -0.00133 -0.00122 1.90571 A88 1.93068 0.00177 -0.00066 0.00393 0.00326 1.93395 A89 1.90389 0.00268 -0.00014 -0.00112 -0.00126 1.90263 A90 1.89697 0.00315 -0.00077 0.00790 0.00712 1.90410 A91 1.87769 -0.00096 0.00014 -0.00518 -0.00503 1.87266 A92 1.76397 0.01903 -0.00051 0.00525 0.00474 1.76871 A93 1.96690 0.00038 -0.00030 -0.00030 -0.00084 1.96606 A94 1.93703 -0.00089 -0.00043 -0.02585 -0.02632 1.91071 A95 1.85117 0.00035 -0.00006 0.01941 0.01934 1.87051 A96 1.93072 0.00019 0.00007 -0.00031 -0.00041 1.93031 A97 1.88468 -0.00013 0.00034 0.00773 0.00801 1.89269 A98 1.88928 0.00012 0.00043 0.00127 0.00182 1.89111 A99 2.18158 -0.00001 -0.00080 0.00299 0.00221 2.18379 A100 1.95715 0.00002 0.00018 -0.00137 -0.00117 1.95598 A101 2.14444 -0.00000 0.00058 -0.00167 -0.00107 2.14337 A102 1.85691 0.00001 0.00048 -0.00089 -0.00041 1.85651 A103 1.90850 -0.00002 0.00019 0.00139 0.00158 1.91008 A104 1.89344 -0.00031 0.00062 -0.00965 -0.00902 1.88442 A105 1.82596 0.00017 0.00034 0.00425 0.00459 1.83056 A106 1.95160 -0.00032 0.00051 -0.00468 -0.00417 1.94743 A107 1.90823 0.00020 -0.00039 0.00173 0.00135 1.90958 A108 1.91391 -0.00007 0.00016 -0.00431 -0.00415 1.90977 A109 1.92720 0.00004 -0.00043 0.00364 0.00320 1.93040 A110 1.89562 0.00025 0.00001 0.00330 0.00330 1.89892 A111 1.86522 -0.00007 0.00012 0.00050 0.00061 1.86583 A112 1.96130 0.00003 -0.00060 0.00668 0.00607 1.96737 A113 1.93320 -0.00001 0.00008 -0.00022 -0.00013 1.93307 A114 1.89580 -0.00013 -0.00013 -0.00430 -0.00446 1.89134 A115 1.93018 -0.00007 0.00047 -0.00616 -0.00569 1.92449 A116 1.87408 0.00019 -0.00013 0.00680 0.00668 1.88076 A117 1.86543 -0.00000 0.00034 -0.00305 -0.00271 1.86272 A118 2.02322 -0.00062 0.00021 -0.00492 -0.00474 2.01848 A119 2.12068 0.00105 -0.00021 0.00242 0.00217 2.12285 A120 2.13906 -0.00043 0.00003 0.00215 0.00214 2.14120 D1 -0.68188 0.00068 -0.00636 -0.00001 -0.00638 -0.68826 D2 -2.86767 -0.00102 -0.00599 -0.01353 -0.01950 -2.88717 D3 1.30960 -0.00022 -0.00654 -0.01302 -0.01956 1.29005 D4 -2.75856 0.00086 -0.00642 0.00732 0.00089 -2.75767 D5 1.33883 -0.00084 -0.00605 -0.00619 -0.01223 1.32660 D6 -0.76708 -0.00004 -0.00660 -0.00568 -0.01229 -0.77937 D7 0.45196 0.00023 -0.01543 0.02316 0.00770 0.45966 D8 -2.71493 -0.00072 -0.01572 -0.03614 -0.05183 -2.76675 D9 2.58379 -0.00008 -0.01310 0.02511 0.01200 2.59579 D10 -0.58309 -0.00102 -0.01339 -0.03419 -0.04753 -0.63062 D11 -1.65046 0.00069 -0.01578 0.03471 0.01887 -1.63158 D12 1.46584 -0.00026 -0.01607 -0.02459 -0.04066 1.42519 D13 -2.83221 0.00013 0.07269 0.08684 0.15951 -2.67271 D14 -0.73355 0.00007 0.07418 0.08278 0.15700 -0.57656 D15 1.25968 -0.00010 0.07747 0.08831 0.16578 1.42547 D16 1.34403 0.00074 0.07105 0.08340 0.15443 1.49846 D17 -2.84050 0.00067 0.07255 0.07934 0.15192 -2.68858 D18 -0.84726 0.00050 0.07583 0.08487 0.16071 -0.68655 D19 -0.66617 -0.00027 0.07376 0.07998 0.15370 -0.51247 D20 1.43249 -0.00033 0.07526 0.07592 0.15119 1.58368 D21 -2.85746 -0.00050 0.07855 0.08145 0.15998 -2.69748 D22 -3.09964 0.00032 -0.00138 0.04051 0.03920 -3.06044 D23 0.01733 -0.00059 -0.00165 -0.01733 -0.01904 -0.00172 D24 2.91502 -0.00015 0.01320 -0.07413 -0.06094 2.85408 D25 0.85476 -0.00038 0.01447 -0.07830 -0.06385 0.79092 D26 -1.19816 -0.00043 0.01328 -0.07743 -0.06416 -1.26232 D27 0.81618 0.00021 0.01246 -0.06265 -0.05017 0.76601 D28 -1.24408 -0.00002 0.01373 -0.06682 -0.05308 -1.29716 D29 2.98619 -0.00007 0.01254 -0.06596 -0.05340 2.93279 D30 -1.18950 0.00015 0.01094 -0.07269 -0.06175 -1.25125 D31 3.03343 -0.00008 0.01221 -0.07686 -0.06466 2.96877 D32 0.98051 -0.00013 0.01102 -0.07600 -0.06498 0.91553 D33 -0.41519 -0.00020 -0.05809 -0.02004 -0.07817 -0.49336 D34 2.75385 -0.00088 -0.06453 -0.04445 -0.10893 2.64492 D35 1.67448 0.00030 -0.05954 -0.01338 -0.07296 1.60152 D36 -1.43967 -0.00038 -0.06598 -0.03778 -0.10372 -1.54339 D37 -2.59737 0.00006 -0.05625 -0.01526 -0.07156 -2.66893 D38 0.57166 -0.00062 -0.06269 -0.03967 -0.10232 0.46935 D39 2.96727 0.00048 0.00716 0.02681 0.03401 3.00127 D40 0.12557 0.00041 0.00175 0.04204 0.04388 0.16944 D41 -0.14729 -0.00020 0.00082 0.00295 0.00368 -0.14361 D42 -2.98899 -0.00027 -0.00459 0.01819 0.01355 -2.97544 D43 -2.79633 0.00229 0.00592 -0.03395 -0.02802 -2.82435 D44 1.32566 -0.00178 0.00491 -0.01688 -0.01201 1.31365 D45 -0.74424 -0.00025 0.00663 -0.03478 -0.02818 -0.77242 D46 0.06509 0.00246 0.01060 -0.04305 -0.03241 0.03267 D47 -2.09611 -0.00162 0.00958 -0.02598 -0.01640 -2.11251 D48 2.11718 -0.00009 0.01130 -0.04388 -0.03257 2.08460 D49 -0.04222 -0.00011 0.00347 -0.08628 -0.08284 -0.12506 D50 3.06421 -0.00132 0.00851 -0.11981 -0.11131 2.95291 D51 2.07647 -0.00124 0.00483 -0.10470 -0.09986 1.97661 D52 -1.10028 -0.00245 0.00987 -0.13823 -0.12833 -1.22860 D53 -2.09580 0.00078 0.00473 -0.08985 -0.08514 -2.18094 D54 1.01063 -0.00043 0.00977 -0.12338 -0.11361 0.89703 D55 -2.72359 0.00039 0.00334 -0.02383 -0.02048 -2.74408 D56 -0.67850 -0.00019 0.00396 -0.02148 -0.01751 -0.69601 D57 1.43061 -0.00129 0.00345 -0.02286 -0.01940 1.41121 D58 1.47572 0.00112 0.00261 -0.00485 -0.00225 1.47347 D59 -2.76237 0.00053 0.00323 -0.00250 0.00072 -2.76165 D60 -0.65326 -0.00056 0.00272 -0.00388 -0.00117 -0.65444 D61 -0.64334 -0.00024 0.00134 -0.01121 -0.00988 -0.65322 D62 1.40175 -0.00082 0.00196 -0.00886 -0.00691 1.39485 D63 -2.77233 -0.00191 0.00145 -0.01024 -0.00880 -2.78112 D64 3.09485 0.00072 -0.00357 -0.00631 -0.00969 3.08517 D65 0.20182 0.00035 -0.01192 0.07649 0.06441 0.26623 D66 -0.08294 -0.00055 0.00161 -0.04087 -0.03909 -0.12203 D67 -2.97597 -0.00092 -0.00674 0.04193 0.03500 -2.94096 D68 -2.78160 -0.00732 -0.00852 0.03410 0.02558 -2.75602 D69 1.44926 -0.00453 -0.00930 0.03364 0.02434 1.47359 D70 -0.63752 -0.00310 -0.00850 0.03392 0.02542 -0.61211 D71 1.40168 0.00327 -0.00466 0.04515 0.04049 1.44217 D72 -2.00017 0.00027 0.00049 0.07377 0.07427 -1.92590 D73 2.16673 0.00009 0.00017 0.06932 0.06954 2.23626 D74 0.10461 -0.00031 0.00101 0.07459 0.07566 0.18027 D75 0.89135 0.00066 0.00923 -0.01151 -0.00235 0.88900 D76 -1.22494 0.00048 0.00891 -0.01596 -0.00709 -1.23203 D77 2.99613 0.00008 0.00975 -0.01069 -0.00097 2.99516 D78 -2.45657 0.00018 -0.02096 -0.09021 -0.11122 -2.56779 D79 0.69954 -0.00034 -0.01766 -0.12163 -0.13929 0.56025 D80 -0.30192 0.00007 -0.02024 -0.09137 -0.11163 -0.41355 D81 2.85419 -0.00044 -0.01694 -0.12280 -0.13970 2.71449 D82 1.74603 0.00040 -0.02199 -0.09740 -0.11941 1.62662 D83 -1.38105 -0.00012 -0.01869 -0.12883 -0.14748 -1.52853 D84 -2.98436 0.00019 -0.00418 -0.02193 -0.02603 -3.01039 D85 0.17199 -0.00032 -0.00081 -0.05380 -0.05469 0.11730 D86 1.85009 -0.00015 -0.02122 -0.01007 -0.03129 1.81880 D87 -2.29772 -0.00035 -0.02289 -0.00580 -0.02869 -2.32641 D88 -0.24487 -0.00002 -0.02258 -0.00696 -0.02953 -0.27440 D89 -1.06371 0.00003 -0.01078 -0.03709 -0.04788 -1.11158 D90 1.07167 -0.00018 -0.01245 -0.03282 -0.04528 1.02639 D91 3.12452 0.00016 -0.01214 -0.03398 -0.04612 3.07840 D92 0.12826 0.00033 0.00676 -0.02587 -0.01908 0.10918 D93 -3.00749 0.00024 0.00255 -0.01204 -0.00950 -3.01698 D94 3.04850 0.00009 -0.00352 0.00116 -0.00235 3.04615 D95 -0.08724 0.00001 -0.00773 0.01499 0.00724 -0.08001 D96 2.77684 0.00020 0.02877 -0.05161 -0.02284 2.75400 D97 -0.39018 0.00019 0.03093 -0.05093 -0.01999 -0.41017 D98 0.60230 0.00047 0.03144 -0.05571 -0.02427 0.57803 D99 -2.56472 0.00047 0.03360 -0.05503 -0.02143 -2.58614 D100 -1.40918 -0.00012 0.03105 -0.05418 -0.02313 -1.43231 D101 1.70699 -0.00013 0.03321 -0.05349 -0.02028 1.68671 D102 -3.12350 0.00034 0.00001 -0.00067 -0.00065 -3.12415 D103 -0.00744 0.00037 0.00218 0.00005 0.00223 -0.00520 D104 1.15999 0.00093 0.00615 -0.02149 -0.01535 1.14464 D105 -2.97302 -0.00009 0.00527 -0.02438 -0.01913 -2.99214 D106 -0.86979 0.00032 0.00569 -0.02920 -0.02353 -0.89332 D107 -1.97578 0.00086 0.00196 -0.00767 -0.00569 -1.98147 D108 0.17440 -0.00016 0.00108 -0.01056 -0.00947 0.16493 D109 2.27762 0.00025 0.00150 -0.01538 -0.01388 2.26375 D110 -1.38558 0.00024 -0.00258 -0.01799 -0.02057 -1.40615 D111 1.68226 0.00094 0.00712 0.03860 0.04571 1.72797 D112 2.75935 -0.00252 -0.00146 -0.01498 -0.01644 2.74291 D113 -0.45599 -0.00182 0.00824 0.04161 0.04984 -0.40615 D114 0.65497 -0.00034 -0.00228 -0.01074 -0.01301 0.64196 D115 -2.56038 0.00036 0.00741 0.04585 0.05327 -2.50711 D116 3.07766 0.00010 0.00348 -0.02862 -0.02514 3.05252 D117 0.97170 0.00077 0.00275 -0.02359 -0.02084 0.95086 D118 -1.09223 -0.00036 0.00291 -0.01878 -0.01587 -1.10810 D119 -1.05363 0.00041 0.00268 -0.02848 -0.02580 -1.07944 D120 3.12359 0.00109 0.00195 -0.02346 -0.02151 3.10208 D121 1.05967 -0.00004 0.00211 -0.01865 -0.01654 1.04313 D122 1.00765 -0.00061 0.00338 -0.02812 -0.02474 0.98291 D123 -1.09832 0.00007 0.00265 -0.02309 -0.02045 -1.11876 D124 3.12095 -0.00106 0.00281 -0.01829 -0.01548 3.10547 D125 3.12904 0.00020 0.00577 0.00543 0.01121 3.14025 D126 0.00976 0.00015 0.00441 0.02255 0.02697 0.03673 D127 0.06231 -0.00053 -0.00408 -0.05198 -0.05606 0.00625 D128 -3.05697 -0.00057 -0.00544 -0.03486 -0.04030 -3.09728 D129 3.11593 0.00028 -0.00839 0.03235 0.02396 3.13990 D130 -1.05951 -0.00076 -0.00752 0.02721 0.01970 -1.03981 D131 0.98310 0.00135 -0.00786 0.02483 0.01697 1.00006 D132 -0.08327 0.00018 -0.00173 -0.18772 -0.18947 -0.27274 D133 3.05429 -0.00018 0.00485 -0.19978 -0.19495 2.85935 D134 2.09314 0.00004 -0.00219 -0.20837 -0.21045 1.88269 D135 -1.05248 -0.00033 0.00439 -0.22043 -0.21593 -1.26841 D136 -2.14188 -0.00009 -0.00194 -0.20910 -0.21113 -2.35301 D137 0.99568 -0.00046 0.00464 -0.22115 -0.21661 0.77908 D138 -0.98065 -0.00071 -0.00201 -0.17463 -0.17668 -1.15733 D139 1.00109 -0.00069 -0.00118 -0.17401 -0.17522 0.82587 D140 3.12267 0.00003 -0.00128 -0.14009 -0.14132 2.98135 D141 -1.17877 0.00005 -0.00045 -0.13946 -0.13986 -1.31864 D142 1.05815 -0.00015 -0.00205 -0.14610 -0.14816 0.90999 D143 3.03989 -0.00013 -0.00121 -0.14548 -0.14670 2.89319 D144 3.03122 -0.00004 -0.00065 0.00401 0.00332 3.03454 D145 0.89147 -0.00001 -0.00018 0.00134 0.00113 0.89260 D146 -1.14822 0.00001 -0.00019 0.00221 0.00199 -1.14624 D147 -1.05524 -0.00006 -0.00130 -0.01578 -0.01703 -1.07228 D148 3.08819 -0.00003 -0.00083 -0.01845 -0.01923 3.06897 D149 1.04849 -0.00002 -0.00084 -0.01758 -0.01836 1.03013 D150 1.00647 -0.00004 -0.00059 -0.00581 -0.00643 1.00005 D151 -1.13327 -0.00001 -0.00012 -0.00849 -0.00862 -1.14189 D152 3.11021 0.00001 -0.00013 -0.00761 -0.00776 3.10245 D153 -3.12426 -0.00021 -0.00384 -0.02698 -0.03082 3.12811 D154 0.01341 -0.00057 0.00259 -0.03873 -0.03614 -0.02273 D155 2.91451 0.00001 0.00340 -0.00177 0.00162 2.91613 D156 -1.20008 -0.00007 0.00362 -0.00507 -0.00145 -1.20154 D157 0.84362 -0.00016 0.00400 -0.01147 -0.00746 0.83615 D158 -1.23977 0.00006 0.00295 -0.00023 0.00271 -1.23707 D159 0.92881 -0.00001 0.00317 -0.00353 -0.00036 0.92845 D160 2.97251 -0.00011 0.00355 -0.00993 -0.00637 2.96614 D161 0.80015 0.00014 0.00286 0.00437 0.00723 0.80738 D162 2.96873 0.00006 0.00308 0.00108 0.00417 2.97290 D163 -1.27075 -0.00003 0.00346 -0.00532 -0.00184 -1.27260 D164 2.62060 -0.00017 -0.00849 0.09353 0.08503 2.70563 D165 -0.54356 -0.00010 -0.00712 0.07621 0.06908 -0.47448 D166 0.45034 -0.00012 -0.00850 0.09355 0.08505 0.53539 D167 -2.71382 -0.00006 -0.00713 0.07623 0.06910 -2.64472 D168 -1.57897 -0.00019 -0.00908 0.09659 0.08752 -1.49145 D169 1.54006 -0.00012 -0.00771 0.07927 0.07158 1.61163 Item Value Threshold Converged? Maximum Force 0.019025 0.002500 NO RMS Force 0.001638 0.001667 YES Maximum Displacement 0.422369 0.010000 NO RMS Displacement 0.099553 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.565972 -3.476756 0.260946 2 6 0 9.077211 -2.144423 0.609276 3 6 0 9.427186 -1.908621 2.074074 4 8 0 10.352392 -2.443414 2.647113 5 8 0 8.667105 -0.956537 2.666910 6 6 0 7.582011 -2.034012 0.258776 7 6 0 7.093120 -0.614591 -0.048287 8 6 0 5.743244 -0.623254 -0.766108 9 8 0 5.377446 -1.550751 -1.484389 10 7 0 4.965933 0.476306 -0.548945 11 6 0 3.737035 0.711720 -1.280730 12 6 0 3.415918 2.216553 -1.104116 13 8 0 4.076980 2.917235 -0.339409 14 6 0 2.622667 -0.226678 -0.744536 15 16 0 1.286078 -0.480274 -2.015662 16 7 0 2.427176 2.697374 -1.898204 17 6 0 1.959489 4.069248 -1.806461 18 6 0 0.549556 4.224963 -1.235013 19 8 0 -0.208700 5.101818 -1.585197 20 8 0 0.263980 3.278396 -0.331789 21 7 0 -3.687665 1.724108 2.005988 22 6 0 -4.337231 2.900651 2.529891 23 6 0 -5.734098 3.170394 1.983626 24 8 0 -6.552714 3.844610 2.562681 25 8 0 -5.954407 2.602578 0.774142 26 6 0 -2.704298 1.795507 1.087849 27 8 0 -2.210617 2.864120 0.711504 28 6 0 -2.264941 0.407262 0.531039 29 7 0 -3.342371 -0.225690 -0.228786 30 6 0 -1.017337 0.572851 -0.331385 31 16 0 -0.366573 -1.061569 -0.892392 32 6 0 -7.382345 -3.054653 -0.845825 33 6 0 -8.002123 -4.342405 -0.296711 34 8 0 -9.045266 -4.407897 0.314544 35 8 0 -7.247248 -5.434683 -0.583289 36 7 0 -8.331104 -1.947223 -0.885737 37 6 0 -6.144700 -2.679302 -0.003425 38 6 0 -5.399563 -1.484762 -0.600012 39 6 0 -4.374713 -0.896183 0.354545 40 8 0 -4.482762 -0.977810 1.582759 41 1 0 10.468499 -3.628773 0.706640 42 1 0 9.692589 -3.547929 -0.745387 43 1 0 9.615512 -1.327863 0.080003 44 1 0 9.034689 -0.848562 3.564040 45 1 0 7.411326 -2.650780 -0.629262 46 1 0 6.981646 -2.481491 1.057939 47 1 0 7.805981 -0.112017 -0.720227 48 1 0 7.040689 -0.004832 0.859796 49 1 0 5.317419 1.304713 -0.074236 50 1 0 3.899900 0.501179 -2.347079 51 1 0 3.071878 -1.199174 -0.549009 52 1 0 2.180522 0.175456 0.170153 53 1 0 1.830107 2.015757 -2.352618 54 1 0 1.965656 4.547817 -2.790115 55 1 0 2.662237 4.603841 -1.160554 56 1 0 -0.690495 3.320268 -0.060581 57 1 0 -4.084206 0.799402 2.183301 58 1 0 -4.417330 2.859939 3.620206 59 1 0 -3.714632 3.766238 2.279374 60 1 0 -6.863279 2.854968 0.523796 61 1 0 -2.055497 -0.245028 1.387023 62 1 0 -3.311281 -0.149235 -1.236906 63 1 0 -0.247355 1.081813 0.246887 64 1 0 -1.229589 1.192615 -1.206264 65 1 0 -7.051409 -3.265799 -1.871544 66 1 0 -7.707908 -6.198703 -0.188142 67 1 0 -9.063119 -2.152237 -1.563666 68 1 0 -8.810335 -1.910630 0.014470 69 1 0 -5.481559 -3.546714 0.075374 70 1 0 -6.460302 -2.425883 1.015041 71 1 0 -4.921423 -1.759130 -1.549310 72 1 0 -6.132632 -0.699473 -0.830546 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0955212 0.0249014 0.0217043 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4942.7346330300 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08649838 A.U. after 13 cycles Convg = 0.4871D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013467644 RMS 0.002072919 Step number 39 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.23D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00142 0.00156 0.00226 0.00237 0.00247 Eigenvalues --- 0.00318 0.00445 0.00461 0.00588 0.00714 Eigenvalues --- 0.00727 0.00964 0.01305 0.01380 0.01422 Eigenvalues --- 0.01429 0.01477 0.01529 0.01696 0.01819 Eigenvalues --- 0.01967 0.02024 0.02058 0.02109 0.02176 Eigenvalues --- 0.02184 0.02290 0.02351 0.02362 0.02595 Eigenvalues --- 0.02721 0.02788 0.02966 0.03040 0.03410 Eigenvalues --- 0.03569 0.03596 0.03696 0.03845 0.03972 Eigenvalues --- 0.03994 0.04031 0.04229 0.04267 0.04332 Eigenvalues --- 0.04382 0.04566 0.04666 0.04692 0.04706 Eigenvalues --- 0.04789 0.04950 0.04969 0.05175 0.05244 Eigenvalues --- 0.05306 0.05365 0.05388 0.05461 0.05509 Eigenvalues --- 0.05517 0.05605 0.05716 0.05771 0.06390 Eigenvalues --- 0.06644 0.07007 0.07098 0.07212 0.07389 Eigenvalues --- 0.07833 0.08092 0.08520 0.08863 0.09655 Eigenvalues --- 0.09719 0.10611 0.10728 0.11232 0.11320 Eigenvalues --- 0.12048 0.12244 0.12813 0.12865 0.12964 Eigenvalues --- 0.13737 0.14016 0.14266 0.15227 0.15454 Eigenvalues --- 0.15639 0.15848 0.15995 0.15998 0.16004 Eigenvalues --- 0.16015 0.16024 0.16050 0.16190 0.16764 Eigenvalues --- 0.17229 0.17583 0.18411 0.18737 0.18786 Eigenvalues --- 0.19590 0.19662 0.20166 0.21100 0.21815 Eigenvalues --- 0.21878 0.22024 0.22070 0.22197 0.22589 Eigenvalues --- 0.22798 0.23342 0.23600 0.23692 0.24087 Eigenvalues --- 0.24685 0.24791 0.24896 0.24961 0.25003 Eigenvalues --- 0.25009 0.25042 0.25097 0.25131 0.25171 Eigenvalues --- 0.25307 0.25380 0.25926 0.26181 0.26850 Eigenvalues --- 0.26887 0.26920 0.27226 0.27460 0.27795 Eigenvalues --- 0.27920 0.28701 0.31206 0.33710 0.34130 Eigenvalues --- 0.34175 0.34211 0.34226 0.34258 0.34285 Eigenvalues --- 0.34304 0.34308 0.34337 0.34369 0.34396 Eigenvalues --- 0.34418 0.34455 0.34462 0.34468 0.34505 Eigenvalues --- 0.34533 0.34655 0.34847 0.35224 0.35505 Eigenvalues --- 0.35620 0.36394 0.37330 0.37609 0.38201 Eigenvalues --- 0.38309 0.38515 0.38678 0.40641 0.43302 Eigenvalues --- 0.43924 0.43936 0.44000 0.44050 0.45108 Eigenvalues --- 0.46913 0.47276 0.50678 0.60209 0.60902 Eigenvalues --- 0.61219 0.62483 0.64269 0.66247 0.66900 Eigenvalues --- 0.67022 0.70940 0.74931 0.76677 0.76918 Eigenvalues --- 0.80972 0.81137 0.90810 0.92219 0.92480 Eigenvalues --- 0.93158 0.93393 0.93746 0.94196 0.94247 Eigenvalues --- 0.94616 0.96199 1.01437 1.15445 5.33315 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.846 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06351674 RMS(Int)= 0.00100240 Iteration 2 RMS(Cart)= 0.00185951 RMS(Int)= 0.00004316 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004315 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004315 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76142 0.00053 0.00000 0.00052 0.00052 2.76194 R2 1.92373 0.00001 0.00000 -0.00014 -0.00014 1.92358 R3 1.92140 0.00010 0.00000 0.00020 0.00020 1.92160 R4 2.88065 -0.00017 0.00000 0.00171 0.00171 2.88236 R5 2.90960 0.00161 0.00000 0.00631 0.00631 2.91592 R6 2.10148 -0.00070 0.00000 -0.00145 -0.00145 2.10003 R7 2.29147 -0.00079 0.00000 -0.00106 -0.00106 2.29041 R8 2.56031 -0.00031 0.00000 0.00069 0.00069 2.56100 R9 1.84345 0.00076 0.00000 0.00071 0.00071 1.84415 R10 2.89570 -0.00059 0.00000 0.00002 0.00002 2.89572 R11 2.06849 -0.00035 0.00000 -0.00018 -0.00018 2.06832 R12 2.06952 0.00014 0.00000 0.00051 0.00051 2.07003 R13 2.88918 0.00003 0.00000 -0.00117 -0.00117 2.88801 R14 2.08063 0.00002 0.00000 -0.00047 -0.00047 2.08016 R15 2.06937 0.00004 0.00000 -0.00158 -0.00158 2.06780 R16 2.32212 -0.00043 0.00000 -0.00044 -0.00044 2.32168 R17 2.57752 -0.00005 0.00000 0.00091 0.00091 2.57843 R18 2.73920 0.00054 0.00000 0.00014 0.00014 2.73934 R19 1.92265 -0.00103 0.00000 -0.00283 -0.00283 1.91982 R20 2.92684 0.00217 0.00000 -0.00126 -0.00126 2.92558 R21 2.93359 0.00292 0.00000 0.00037 0.00037 2.93396 R22 2.07694 -0.00005 0.00000 0.00007 0.00007 2.07701 R23 2.32424 -0.00173 0.00000 -0.00195 -0.00195 2.32229 R24 2.56291 0.00153 0.00000 0.00310 0.00310 2.56602 R25 3.51842 0.00059 0.00000 -0.00385 -0.00385 3.51456 R26 2.05778 0.00030 0.00000 0.00072 0.00072 2.05850 R27 2.06479 0.00015 0.00000 0.00055 0.00055 2.06534 R28 3.93267 0.00217 0.00000 -0.00051 -0.00051 3.93216 R29 2.74446 0.00174 0.00000 -0.00101 -0.00101 2.74344 R30 1.91561 0.00068 0.00000 0.00104 0.00104 1.91665 R31 2.88993 -0.00120 0.00000 -0.00212 -0.00212 2.88781 R32 2.06719 -0.00021 0.00000 -0.00036 -0.00036 2.06683 R33 2.06736 0.00030 0.00000 0.00082 0.00082 2.06818 R34 2.28841 -0.00014 0.00000 -0.00030 -0.00030 2.28811 R35 2.53065 -0.00118 0.00000 0.00352 0.00352 2.53417 R36 1.87677 -0.00036 0.00000 -0.00355 -0.00355 1.87322 R37 2.72583 0.00203 0.00000 0.00381 0.00381 2.72964 R38 2.54594 0.00323 0.00000 0.00515 0.00515 2.55109 R39 1.93064 0.00043 0.00000 0.00062 0.00062 1.93125 R40 2.87984 0.00013 0.00000 0.00082 0.00082 2.88066 R41 2.06738 -0.00024 0.00000 -0.00020 -0.00020 2.06718 R42 2.06977 -0.00021 0.00000 -0.00092 -0.00092 2.06886 R43 2.28337 0.00041 0.00000 0.00011 0.00011 2.28348 R44 2.55903 -0.00124 0.00000 -0.00024 -0.00024 2.55879 R45 1.84422 0.00030 0.00000 0.00019 0.00019 1.84442 R46 2.33539 -0.00134 0.00000 -0.00186 -0.00186 2.33353 R47 2.94597 -0.00201 0.00000 -0.00400 -0.00400 2.94197 R48 2.76367 0.00049 0.00000 0.00055 0.00055 2.76422 R49 2.88312 0.00066 0.00000 -0.00139 -0.00139 2.88173 R50 2.07187 -0.00002 0.00000 -0.00023 -0.00023 2.07164 R51 2.57417 0.00036 0.00000 0.00023 0.00023 2.57440 R52 1.91145 0.00002 0.00000 -0.00018 -0.00018 1.91127 R53 3.48937 -0.00131 0.00000 0.00160 0.00160 3.49098 R54 2.05825 -0.00034 0.00000 0.00041 0.00041 2.05866 R55 2.06540 -0.00004 0.00000 0.00019 0.00019 2.06560 R56 2.89317 -0.00024 0.00000 0.00074 0.00074 2.89391 R57 2.75676 0.00050 0.00000 0.00109 0.00109 2.75785 R58 2.91673 0.00063 0.00000 0.00091 0.00091 2.91765 R59 2.07543 -0.00056 0.00000 -0.00038 -0.00038 2.07506 R60 2.28811 0.00021 0.00000 0.00009 0.00009 2.28820 R61 2.56685 -0.00268 0.00000 -0.00261 -0.00261 2.56424 R62 1.84389 0.00054 0.00000 0.00045 0.00045 1.84434 R63 1.92480 0.00044 0.00000 0.00075 0.00075 1.92555 R64 1.92842 0.00041 0.00000 0.00054 0.00054 1.92897 R65 2.88953 0.00085 0.00000 0.00390 0.00390 2.89343 R66 2.06868 0.00023 0.00000 0.00005 0.00005 2.06873 R67 2.07104 -0.00001 0.00000 0.00017 0.00017 2.07121 R68 2.87084 0.00025 0.00000 -0.00014 -0.00014 2.87070 R69 2.07445 0.00013 0.00000 0.00000 0.00000 2.07445 R70 2.07631 -0.00035 0.00000 -0.00141 -0.00141 2.07490 R71 2.33505 -0.00070 0.00000 -0.00032 -0.00032 2.33473 A1 1.90533 0.00077 0.00000 0.00412 0.00412 1.90945 A2 1.91921 -0.00033 0.00000 -0.00167 -0.00167 1.91753 A3 1.88859 -0.00018 0.00000 -0.00064 -0.00064 1.88795 A4 1.86848 0.00121 0.00000 -0.00164 -0.00164 1.86684 A5 1.91339 0.00145 0.00000 0.00238 0.00237 1.91576 A6 1.97591 -0.00039 0.00000 0.00154 0.00154 1.97745 A7 2.01596 -0.00302 0.00000 -0.00269 -0.00269 2.01327 A8 1.80557 0.00035 0.00000 0.00388 0.00388 1.80945 A9 1.88501 0.00024 0.00000 -0.00337 -0.00337 1.88165 A10 2.16646 0.00228 0.00000 0.00456 0.00439 2.17085 A11 1.98271 -0.00287 0.00000 -0.00290 -0.00307 1.97964 A12 2.13080 0.00072 0.00000 0.00091 0.00074 2.13154 A13 1.84294 0.00094 0.00000 0.00302 0.00302 1.84595 A14 2.00630 -0.00101 0.00000 0.00649 0.00649 2.01279 A15 1.87099 0.00092 0.00000 0.00299 0.00299 1.87398 A16 1.91447 0.00039 0.00000 -0.00329 -0.00329 1.91118 A17 1.88559 0.00047 0.00000 -0.00296 -0.00298 1.88261 A18 1.92817 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0.00000 0.00265 0.00265 -1.19889 D157 0.83615 0.00018 0.00000 0.00669 0.00669 0.84284 D158 -1.23707 -0.00005 0.00000 0.00162 0.00162 -1.23545 D159 0.92845 -0.00001 0.00000 0.00261 0.00261 0.93106 D160 2.96614 0.00019 0.00000 0.00664 0.00664 2.97279 D161 0.80738 -0.00008 0.00000 0.00020 0.00020 0.80758 D162 2.97290 -0.00004 0.00000 0.00119 0.00119 2.97409 D163 -1.27260 0.00016 0.00000 0.00523 0.00523 -1.26737 D164 2.70563 -0.00024 0.00000 -0.05072 -0.05072 2.65490 D165 -0.47448 -0.00002 0.00000 -0.04265 -0.04265 -0.51713 D166 0.53539 -0.00022 0.00000 -0.05043 -0.05043 0.48496 D167 -2.64472 0.00000 0.00000 -0.04236 -0.04236 -2.68708 D168 -1.49145 -0.00026 0.00000 -0.05354 -0.05354 -1.54498 D169 1.61163 -0.00004 0.00000 -0.04547 -0.04547 1.56617 Item Value Threshold Converged? Maximum Force 0.013468 0.002500 NO RMS Force 0.002073 0.001667 NO Maximum Displacement 0.320145 0.010000 NO RMS Displacement 0.063505 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.495518 -3.547376 0.390868 2 6 0 9.036127 -2.184273 0.649806 3 6 0 9.367319 -1.872076 2.105597 4 8 0 10.260622 -2.399327 2.732525 5 8 0 8.599704 -0.887934 2.633665 6 6 0 7.546572 -2.054381 0.268600 7 6 0 7.079005 -0.635944 -0.074190 8 6 0 5.729950 -0.643756 -0.792242 9 8 0 5.361201 -1.567112 -1.513941 10 7 0 4.953787 0.457232 -0.575189 11 6 0 3.727410 0.689625 -1.312295 12 6 0 3.426015 2.202203 -1.178007 13 8 0 4.120456 2.919815 -0.461777 14 6 0 2.602497 -0.227170 -0.760411 15 16 0 1.266834 -0.495548 -2.026478 16 7 0 2.399109 2.663427 -1.937328 17 6 0 1.951089 4.043228 -1.882067 18 6 0 0.561655 4.236145 -1.275815 19 8 0 -0.206748 5.095355 -1.646476 20 8 0 0.318500 3.364835 -0.285846 21 7 0 -3.655714 1.734949 2.038940 22 6 0 -4.298011 2.915099 2.569201 23 6 0 -5.700322 3.184335 2.035560 24 8 0 -6.500533 3.897355 2.593607 25 8 0 -5.949102 2.558661 0.860784 26 6 0 -2.684162 1.804055 1.104194 27 8 0 -2.172911 2.864754 0.732179 28 6 0 -2.260758 0.415168 0.542568 29 7 0 -3.344073 -0.199029 -0.224804 30 6 0 -1.008065 0.568978 -0.313330 31 16 0 -0.376494 -1.069709 -0.886485 32 6 0 -7.361265 -3.057073 -0.856816 33 6 0 -7.952757 -4.367697 -0.329980 34 8 0 -9.020885 -4.469769 0.231154 35 8 0 -7.132700 -5.425764 -0.551987 36 7 0 -8.332027 -1.967406 -0.865201 37 6 0 -6.119816 -2.669999 -0.024491 38 6 0 -5.411917 -1.441512 -0.602493 39 6 0 -4.387135 -0.856694 0.354327 40 8 0 -4.498791 -0.936881 1.582143 41 1 0 10.391238 -3.695536 0.851179 42 1 0 9.625973 -3.684129 -0.608281 43 1 0 9.600923 -1.414572 0.081014 44 1 0 8.936995 -0.745083 3.538197 45 1 0 7.377895 -2.685032 -0.609905 46 1 0 6.926678 -2.478041 1.066201 47 1 0 7.800443 -0.162127 -0.757365 48 1 0 7.033848 -0.003446 0.817577 49 1 0 5.308026 1.274792 -0.087121 50 1 0 3.892194 0.447680 -2.371701 51 1 0 3.040784 -1.199883 -0.540558 52 1 0 2.161331 0.198118 0.144575 53 1 0 1.791076 1.975286 -2.367979 54 1 0 1.933629 4.488525 -2.880879 55 1 0 2.679914 4.589208 -1.275017 56 1 0 -0.616911 3.448398 0.031375 57 1 0 -4.060841 0.813535 2.215865 58 1 0 -4.368350 2.870939 3.659950 59 1 0 -3.675915 3.777946 2.310244 60 1 0 -6.855876 2.816517 0.608013 61 1 0 -2.064891 -0.243465 1.396754 62 1 0 -3.313026 -0.114007 -1.232146 63 1 0 -0.232473 1.063445 0.270401 64 1 0 -1.211760 1.197474 -1.184134 65 1 0 -7.042048 -3.243006 -1.890883 66 1 0 -7.578470 -6.205448 -0.169990 67 1 0 -9.077873 -2.182410 -1.525326 68 1 0 -8.788324 -1.938588 0.047445 69 1 0 -5.433541 -3.521609 0.022512 70 1 0 -6.424641 -2.449289 1.004910 71 1 0 -4.943656 -1.679648 -1.566384 72 1 0 -6.165049 -0.666480 -0.796650 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944368 0.0250860 0.0218591 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4943.6977524136 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08781821 A.U. after 12 cycles Convg = 0.6771D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006927228 RMS 0.000674601 Step number 40 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.80D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00142 0.00164 0.00226 0.00238 0.00250 Eigenvalues --- 0.00327 0.00443 0.00457 0.00587 0.00712 Eigenvalues --- 0.00728 0.00933 0.01271 0.01379 0.01411 Eigenvalues --- 0.01430 0.01478 0.01525 0.01695 0.01807 Eigenvalues --- 0.01945 0.02001 0.02039 0.02104 0.02176 Eigenvalues --- 0.02190 0.02311 0.02319 0.02361 0.02594 Eigenvalues --- 0.02710 0.02793 0.02964 0.03053 0.03360 Eigenvalues --- 0.03555 0.03576 0.03659 0.03882 0.03974 Eigenvalues --- 0.03982 0.04054 0.04245 0.04256 0.04330 Eigenvalues --- 0.04427 0.04547 0.04659 0.04676 0.04711 Eigenvalues --- 0.04786 0.04916 0.04970 0.05174 0.05232 Eigenvalues --- 0.05317 0.05365 0.05383 0.05450 0.05515 Eigenvalues --- 0.05520 0.05587 0.05708 0.05770 0.06396 Eigenvalues --- 0.06669 0.06991 0.07091 0.07217 0.07395 Eigenvalues --- 0.07838 0.08108 0.08634 0.08937 0.09631 Eigenvalues --- 0.09709 0.10604 0.10693 0.11241 0.11329 Eigenvalues --- 0.12060 0.12277 0.12815 0.12886 0.12943 Eigenvalues --- 0.13719 0.14002 0.14273 0.15193 0.15412 Eigenvalues --- 0.15723 0.15849 0.15996 0.16001 0.16009 Eigenvalues --- 0.16019 0.16039 0.16044 0.16212 0.16767 Eigenvalues --- 0.17282 0.17619 0.18410 0.18707 0.18776 Eigenvalues --- 0.19415 0.19674 0.20235 0.21119 0.21812 Eigenvalues --- 0.21880 0.22011 0.22055 0.22203 0.22593 Eigenvalues --- 0.22811 0.23342 0.23612 0.23783 0.24091 Eigenvalues --- 0.24680 0.24723 0.24879 0.24966 0.24995 Eigenvalues --- 0.25016 0.25051 0.25091 0.25135 0.25207 Eigenvalues --- 0.25322 0.25413 0.25945 0.26082 0.26676 Eigenvalues --- 0.26898 0.27007 0.27237 0.27412 0.27798 Eigenvalues --- 0.27902 0.28545 0.30908 0.33738 0.34130 Eigenvalues --- 0.34173 0.34208 0.34227 0.34259 0.34288 Eigenvalues --- 0.34304 0.34305 0.34336 0.34368 0.34382 Eigenvalues --- 0.34419 0.34455 0.34461 0.34470 0.34496 Eigenvalues --- 0.34532 0.34655 0.34836 0.35225 0.35486 Eigenvalues --- 0.35599 0.36251 0.37338 0.37692 0.38203 Eigenvalues --- 0.38307 0.38527 0.38683 0.40752 0.43297 Eigenvalues --- 0.43924 0.43935 0.44000 0.44055 0.45115 Eigenvalues --- 0.46628 0.47267 0.50584 0.60231 0.60901 Eigenvalues --- 0.61212 0.62474 0.64269 0.66192 0.66758 Eigenvalues --- 0.66962 0.70811 0.75149 0.76677 0.76918 Eigenvalues --- 0.80973 0.82401 0.90927 0.92188 0.92377 Eigenvalues --- 0.92950 0.93389 0.93735 0.94191 0.94261 Eigenvalues --- 0.94486 0.96691 1.01457 1.20815 5.06353 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.228 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.84368 -0.12248 0.27141 0.00738 Cosine: 0.940 > 0.710 Length: 0.835 GDIIS step was calculated using 4 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.05067540 RMS(Int)= 0.00070254 Iteration 2 RMS(Cart)= 0.00137643 RMS(Int)= 0.00001499 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76194 -0.00012 -0.00094 0.00172 0.00079 2.76272 R2 1.92358 -0.00008 -0.00016 0.00002 -0.00014 1.92344 R3 1.92160 0.00006 -0.00014 0.00042 0.00027 1.92187 R4 2.88236 -0.00028 -0.00018 0.00167 0.00149 2.88385 R5 2.91592 -0.00081 -0.00131 -0.00213 -0.00344 2.91248 R6 2.10003 -0.00019 0.00032 -0.00081 -0.00049 2.09954 R7 2.29041 -0.00050 -0.00029 0.00005 -0.00025 2.29016 R8 2.56100 -0.00043 0.00011 -0.00108 -0.00096 2.56003 R9 1.84415 0.00038 0.00024 0.00030 0.00054 1.84470 R10 2.89572 -0.00060 -0.00132 0.00041 -0.00091 2.89481 R11 2.06832 -0.00007 -0.00004 0.00061 0.00057 2.06889 R12 2.07003 0.00006 0.00085 0.00003 0.00087 2.07090 R13 2.88801 -0.00003 -0.00022 -0.00029 -0.00051 2.88750 R14 2.08016 0.00015 0.00077 -0.00035 0.00042 2.08058 R15 2.06780 0.00033 -0.00064 -0.00054 -0.00118 2.06662 R16 2.32168 -0.00001 -0.00011 -0.00010 -0.00022 2.32147 R17 2.57843 0.00004 0.00059 0.00034 0.00093 2.57936 R18 2.73934 -0.00028 -0.00178 0.00024 -0.00154 2.73780 R19 1.91982 -0.00030 -0.00066 -0.00054 -0.00120 1.91861 R20 2.92558 0.00032 -0.00073 0.00136 0.00063 2.92621 R21 2.93396 0.00083 0.00107 -0.00147 -0.00041 2.93355 R22 2.07701 -0.00005 0.00028 -0.00032 -0.00004 2.07697 R23 2.32229 -0.00056 -0.00050 -0.00022 -0.00072 2.32157 R24 2.56602 -0.00070 0.00072 -0.00004 0.00068 2.56670 R25 3.51456 0.00012 -0.00143 -0.00027 -0.00171 3.51285 R26 2.05850 0.00012 0.00007 0.00040 0.00047 2.05897 R27 2.06534 0.00004 0.00027 0.00014 0.00041 2.06575 R28 3.93216 0.00139 -0.00120 0.00167 0.00047 3.93263 R29 2.74344 -0.00033 0.00010 -0.00010 0.00000 2.74344 R30 1.91665 0.00003 0.00051 -0.00032 0.00019 1.91685 R31 2.88781 -0.00085 -0.00097 0.00028 -0.00070 2.88712 R32 2.06683 0.00001 -0.00018 0.00004 -0.00015 2.06668 R33 2.06818 0.00008 0.00031 0.00005 0.00035 2.06854 R34 2.28811 -0.00006 -0.00002 -0.00025 -0.00027 2.28785 R35 2.53417 -0.00049 0.00341 -0.00109 0.00232 2.53648 R36 1.87322 -0.00129 -0.00013 -0.00155 -0.00168 1.87154 R37 2.72964 0.00083 -0.00010 0.00202 0.00191 2.73155 R38 2.55109 0.00081 0.00018 0.00105 0.00123 2.55232 R39 1.93125 0.00008 0.00061 -0.00038 0.00023 1.93148 R40 2.88066 0.00028 -0.00069 0.00091 0.00021 2.88087 R41 2.06718 -0.00008 0.00029 0.00004 0.00033 2.06752 R42 2.06886 -0.00002 0.00000 -0.00045 -0.00045 2.06840 R43 2.28348 0.00000 -0.00005 -0.00007 -0.00012 2.28337 R44 2.55879 -0.00081 0.00078 -0.00099 -0.00021 2.55858 R45 1.84442 0.00021 0.00015 0.00001 0.00016 1.84457 R46 2.33353 -0.00136 -0.00014 -0.00079 -0.00093 2.33260 R47 2.94197 0.00007 -0.00089 -0.00111 -0.00200 2.93997 R48 2.76422 0.00048 0.00028 0.00027 0.00055 2.76477 R49 2.88173 0.00108 -0.00056 0.00050 -0.00005 2.88168 R50 2.07164 0.00004 -0.00018 0.00020 0.00002 2.07166 R51 2.57440 0.00057 -0.00051 0.00080 0.00029 2.57469 R52 1.91127 0.00004 0.00018 -0.00019 -0.00002 1.91125 R53 3.49098 0.00064 0.00099 0.00006 0.00105 3.49202 R54 2.05866 -0.00003 0.00014 -0.00020 -0.00005 2.05861 R55 2.06560 -0.00003 0.00001 0.00010 0.00011 2.06571 R56 2.89391 0.00007 0.00128 -0.00018 0.00110 2.89501 R57 2.75785 -0.00023 -0.00089 -0.00023 -0.00112 2.75673 R58 2.91765 0.00007 -0.00140 0.00129 -0.00010 2.91754 R59 2.07506 -0.00010 0.00086 -0.00040 0.00046 2.07551 R60 2.28820 0.00024 -0.00037 0.00033 -0.00004 2.28815 R61 2.56424 -0.00183 0.00075 -0.00228 -0.00153 2.56272 R62 1.84434 0.00028 0.00002 0.00015 0.00017 1.84451 R63 1.92555 -0.00002 0.00027 0.00003 0.00030 1.92586 R64 1.92897 -0.00010 0.00020 -0.00025 -0.00006 1.92891 R65 2.89343 -0.00008 0.00130 0.00021 0.00152 2.89495 R66 2.06873 0.00002 -0.00040 -0.00002 -0.00042 2.06831 R67 2.07121 -0.00003 0.00016 0.00007 0.00023 2.07144 R68 2.87070 0.00018 -0.00037 0.00021 -0.00016 2.87055 R69 2.07445 -0.00004 -0.00015 -0.00005 -0.00020 2.07425 R70 2.07490 0.00001 -0.00027 -0.00023 -0.00050 2.07440 R71 2.33473 -0.00028 0.00053 -0.00052 0.00001 2.33474 A1 1.90945 -0.00001 0.00054 -0.00165 -0.00111 1.90834 A2 1.91753 -0.00001 0.00065 -0.00109 -0.00044 1.91710 A3 1.88795 0.00003 0.00098 -0.00125 -0.00027 1.88768 A4 1.86684 0.00120 0.00071 -0.00261 -0.00190 1.86494 A5 1.91576 0.00048 0.00030 -0.00306 -0.00276 1.91300 A6 1.97745 -0.00023 0.00140 -0.00074 0.00066 1.97811 A7 2.01327 -0.00212 -0.00313 0.00441 0.00128 2.01454 A8 1.80945 0.00018 0.00149 0.00275 0.00424 1.81368 A9 1.88165 0.00040 -0.00071 -0.00035 -0.00107 1.88058 A10 2.17085 0.00090 0.00130 -0.00337 -0.00210 2.16874 A11 1.97964 -0.00133 -0.00135 0.00421 0.00283 1.98247 A12 2.13154 0.00044 0.00054 -0.00058 -0.00008 2.13146 A13 1.84595 0.00039 0.00137 -0.00039 0.00098 1.84693 A14 2.01279 -0.00183 0.00126 0.00269 0.00394 2.01673 A15 1.87398 0.00069 0.00181 -0.00199 -0.00019 1.87380 A16 1.91118 0.00062 -0.00132 -0.00218 -0.00351 1.90767 A17 1.88261 0.00078 -0.00139 -0.00269 -0.00408 1.87853 A18 1.92647 0.00014 0.00131 0.00304 0.00435 1.93082 A19 1.84873 -0.00027 -0.00194 0.00085 -0.00110 1.84763 A20 1.94951 0.00016 0.00010 -0.00114 -0.00104 1.94847 A21 1.91484 -0.00006 -0.00097 0.00067 -0.00030 1.91454 A22 1.94480 -0.00019 0.00141 0.00106 0.00247 1.94727 A23 1.86412 0.00009 -0.00029 0.00007 -0.00022 1.86390 A24 1.92777 -0.00000 -0.00001 -0.00059 -0.00059 1.92718 A25 1.85880 0.00001 -0.00036 -0.00005 -0.00041 1.85839 A26 2.14693 0.00033 0.00152 0.00106 0.00260 2.14954 A27 2.00785 -0.00027 -0.00094 -0.00102 -0.00195 2.00590 A28 2.12840 -0.00006 -0.00067 -0.00004 -0.00069 2.12771 A29 2.12907 -0.00032 -0.00028 -0.00170 -0.00198 2.12709 A30 2.12637 0.00018 -0.00248 0.00015 -0.00234 2.12404 A31 1.99354 0.00015 0.00276 0.00124 0.00400 1.99754 A32 1.85170 -0.00044 0.00191 0.00135 0.00326 1.85496 A33 1.91512 -0.00057 0.00158 -0.00046 0.00111 1.91622 A34 1.90498 0.00016 -0.00057 -0.00400 -0.00458 1.90040 A35 1.98782 0.00154 0.00071 0.00152 0.00224 1.99006 A36 1.90484 -0.00027 -0.00038 0.00214 0.00177 1.90661 A37 1.89786 -0.00044 -0.00320 -0.00077 -0.00397 1.89389 A38 2.10723 -0.00029 0.00046 -0.00040 0.00003 2.10726 A39 2.01594 0.00181 0.00041 0.00341 0.00379 2.01972 A40 2.15906 -0.00151 -0.00065 -0.00262 -0.00330 2.15576 A41 1.94290 0.00087 -0.00254 0.00286 0.00032 1.94322 A42 1.88337 -0.00126 0.00047 -0.00044 0.00004 1.88341 A43 1.93587 0.00093 0.00065 -0.00092 -0.00028 1.93559 A44 1.87286 -0.00010 -0.00007 0.00049 0.00043 1.87329 A45 1.90704 -0.00045 0.00132 -0.00087 0.00045 1.90749 A46 1.92065 -0.00003 0.00014 -0.00110 -0.00096 1.91970 A47 1.80703 0.00295 -0.00038 -0.00035 -0.00072 1.80630 A48 2.13522 -0.00140 0.00138 -0.00192 -0.00059 2.13463 A49 2.04919 0.00123 0.00217 0.00420 0.00632 2.05551 A50 2.06689 0.00010 -0.00036 -0.00155 -0.00197 2.06492 A51 1.99948 -0.00158 -0.00266 -0.00094 -0.00361 1.99587 A52 1.93598 0.00050 0.00148 0.00165 0.00313 1.93911 A53 1.86475 0.00050 -0.00099 -0.00034 -0.00134 1.86341 A54 1.87170 0.00076 -0.00049 0.00112 0.00064 1.87233 A55 1.89912 0.00000 0.00176 -0.00149 0.00027 1.89939 A56 1.89026 -0.00017 0.00113 -0.00003 0.00110 1.89136 A57 2.14735 0.00073 0.00045 0.00094 0.00135 2.14870 A58 1.95595 -0.00182 0.00149 -0.00096 0.00048 1.95643 A59 2.17971 0.00109 -0.00193 0.00029 -0.00168 2.17803 A60 1.93112 0.00026 -0.00778 0.00079 -0.00698 1.92413 A61 2.13220 -0.00010 0.00089 -0.00075 0.00013 2.13233 A62 2.09070 -0.00007 -0.00092 0.00004 -0.00089 2.08982 A63 2.03904 0.00012 -0.00041 0.00019 -0.00022 2.03881 A64 2.00959 0.00005 0.00064 -0.00145 -0.00081 2.00878 A65 1.94083 -0.00005 0.00039 -0.00187 -0.00148 1.93935 A66 1.88012 -0.00014 -0.00009 -0.00020 -0.00029 1.87983 A67 1.87239 -0.00013 -0.00072 0.00004 -0.00067 1.87171 A68 1.87625 0.00016 0.00017 0.00171 0.00188 1.87813 A69 1.87990 0.00012 -0.00047 0.00215 0.00168 1.88158 A70 2.15525 0.00006 -0.00083 0.00172 0.00088 2.15613 A71 1.97265 -0.00022 0.00047 -0.00159 -0.00112 1.97153 A72 2.15515 0.00015 0.00033 -0.00021 0.00011 2.15526 A73 1.84763 0.00007 -0.00027 0.00106 0.00079 1.84842 A74 2.15380 -0.00083 0.00096 -0.00026 0.00069 2.15448 A75 1.98215 0.00011 -0.00077 0.00033 -0.00044 1.98171 A76 2.14722 0.00072 -0.00018 -0.00005 -0.00023 2.14699 A77 1.94167 -0.00052 -0.00059 0.00086 0.00028 1.94195 A78 1.91336 0.00177 0.00085 0.00046 0.00131 1.91468 A79 1.87915 -0.00033 -0.00066 -0.00002 -0.00068 1.87847 A80 1.93508 -0.00085 0.00063 -0.00044 0.00019 1.93527 A81 1.86378 0.00033 -0.00111 -0.00037 -0.00148 1.86231 A82 1.92960 -0.00045 0.00079 -0.00051 0.00028 1.92988 A83 2.14925 0.00026 -0.00122 -0.00048 -0.00158 2.14767 A84 2.05383 -0.00008 0.00025 0.00054 0.00092 2.05475 A85 2.08001 -0.00017 0.00035 0.00008 0.00056 2.08057 A86 1.94498 -0.00278 0.00059 -0.00164 -0.00105 1.94393 A87 1.90697 0.00072 0.00015 0.00005 0.00020 1.90717 A88 1.93056 0.00065 -0.00040 0.00079 0.00039 1.93095 A89 1.90230 0.00099 0.00040 -0.00087 -0.00047 1.90183 A90 1.90348 0.00081 -0.00191 0.00193 0.00002 1.90350 A91 1.87399 -0.00030 0.00120 -0.00023 0.00097 1.87496 A92 1.76727 0.00693 -0.00111 0.00176 0.00065 1.76792 A93 1.96500 0.00033 0.00039 0.00076 0.00119 1.96619 A94 1.91736 -0.00038 0.00629 -0.00127 0.00502 1.92239 A95 1.86642 0.00011 -0.00475 0.00060 -0.00416 1.86227 A96 1.92918 -0.00002 0.00029 0.00023 0.00055 1.92973 A97 1.89061 -0.00009 -0.00190 -0.00080 -0.00270 1.88791 A98 1.89269 0.00006 -0.00075 0.00049 -0.00027 1.89242 A99 2.18009 0.00016 -0.00006 0.00023 0.00016 2.18025 A100 1.95803 -0.00030 0.00001 -0.00051 -0.00051 1.95752 A101 2.14503 0.00015 0.00005 0.00022 0.00027 2.14530 A102 1.85756 0.00012 -0.00004 0.00080 0.00076 1.85832 A103 1.91035 0.00006 -0.00048 0.00001 -0.00047 1.90988 A104 1.88945 -0.00007 0.00174 0.00009 0.00183 1.89128 A105 1.83173 -0.00005 -0.00145 -0.00069 -0.00214 1.82959 A106 1.94915 -0.00005 0.00091 0.00072 0.00162 1.95078 A107 1.90942 0.00002 -0.00036 -0.00020 -0.00056 1.90886 A108 1.91046 -0.00001 0.00105 -0.00013 0.00092 1.91139 A109 1.92893 0.00003 -0.00067 -0.00020 -0.00087 1.92806 A110 1.89818 -0.00001 -0.00080 -0.00062 -0.00142 1.89675 A111 1.86573 0.00002 -0.00015 0.00041 0.00026 1.86599 A112 1.96383 -0.00016 -0.00116 -0.00131 -0.00247 1.96136 A113 1.93331 0.00004 -0.00000 0.00027 0.00028 1.93359 A114 1.89227 -0.00003 0.00109 -0.00123 -0.00014 1.89214 A115 1.92709 0.00008 0.00119 0.00075 0.00194 1.92903 A116 1.87796 0.00007 -0.00143 0.00039 -0.00104 1.87692 A117 1.86549 0.00001 0.00033 0.00122 0.00155 1.86704 A118 2.02039 -0.00009 0.00103 0.00045 0.00148 2.02187 A119 2.12116 0.00025 -0.00035 -0.00006 -0.00041 2.12075 A120 2.14122 -0.00015 -0.00060 -0.00035 -0.00095 2.14028 D1 -0.70037 -0.00079 0.00351 -0.01777 -0.01425 -0.71462 D2 -2.89637 0.00073 0.00673 -0.01955 -0.01283 -2.90920 D3 1.28243 0.00003 0.00648 -0.01642 -0.00994 1.27249 D4 -2.77049 -0.00083 0.00160 -0.01459 -0.01299 -2.78348 D5 1.31669 0.00070 0.00481 -0.01637 -0.01157 1.30512 D6 -0.78770 -0.00000 0.00456 -0.01324 -0.00868 -0.79638 D7 0.45100 -0.00008 -0.00118 0.03054 0.02937 0.48037 D8 -2.74152 0.00003 0.01011 0.03633 0.04644 -2.69508 D9 2.58717 0.00004 -0.00232 0.02754 0.02522 2.61239 D10 -0.60535 0.00016 0.00897 0.03332 0.04229 -0.56306 D11 -1.64316 -0.00045 -0.00384 0.03123 0.02740 -1.61576 D12 1.44751 -0.00034 0.00745 0.03702 0.04447 1.49198 D13 -2.71649 -0.00084 -0.03583 -0.03075 -0.06658 -2.78307 D14 -0.61787 -0.00051 -0.03548 -0.03393 -0.06941 -0.68728 D15 1.38172 -0.00014 -0.03746 -0.03510 -0.07257 1.30916 D16 1.45688 -0.00129 -0.03480 -0.02807 -0.06287 1.39401 D17 -2.72768 -0.00096 -0.03445 -0.03125 -0.06570 -2.79338 D18 -0.72809 -0.00060 -0.03644 -0.03243 -0.06886 -0.79694 D19 -0.55505 -0.00057 -0.03437 -0.03382 -0.06819 -0.62323 D20 1.54358 -0.00024 -0.03402 -0.03700 -0.07102 1.47256 D21 -2.74002 0.00013 -0.03601 -0.03817 -0.07417 -2.81419 D22 -3.08506 -0.00022 -0.00711 -0.00689 -0.01401 -3.09907 D23 0.00691 -0.00009 0.00392 -0.00135 0.00258 0.00949 D24 2.87254 0.00038 0.01443 -0.00119 0.01324 2.88578 D25 0.80890 0.00021 0.01535 -0.00099 0.01435 0.82325 D26 -1.24524 0.00036 0.01555 -0.00201 0.01353 -1.23171 D27 0.77864 0.00011 0.01232 0.00161 0.01393 0.79257 D28 -1.28500 -0.00006 0.01324 0.00180 0.01504 -1.26996 D29 2.94405 0.00008 0.01344 0.00079 0.01422 2.95827 D30 -1.23361 -0.00008 0.01473 0.00050 0.01523 -1.21838 D31 2.98594 -0.00026 0.01564 0.00069 0.01634 3.00228 D32 0.93180 -0.00011 0.01584 -0.00032 0.01552 0.94732 D33 -0.52525 -0.00048 0.02534 -0.02629 -0.00095 -0.52620 D34 2.61656 -0.00007 0.03320 -0.02558 0.00762 2.62419 D35 1.56846 -0.00041 0.02404 -0.02609 -0.00205 1.56641 D36 -1.57291 0.00000 0.03190 -0.02538 0.00652 -1.56640 D37 -2.70020 -0.00035 0.02345 -0.02640 -0.00296 -2.70315 D38 0.44162 0.00006 0.03131 -0.02570 0.00561 0.44723 D39 2.99930 -0.00032 -0.00900 -0.00216 -0.01117 2.98814 D40 0.15182 -0.00043 -0.00943 -0.00105 -0.01048 0.14133 D41 -0.14207 0.00009 -0.00125 -0.00147 -0.00272 -0.14479 D42 -2.98956 -0.00003 -0.00169 -0.00036 -0.00204 -2.99159 D43 -2.79353 0.00075 0.00314 0.01945 0.02259 -2.77095 D44 1.33491 -0.00051 0.00015 0.01703 0.01718 1.35209 D45 -0.74316 0.00028 0.00345 0.02067 0.02410 -0.71905 D46 0.07460 0.00087 0.00274 0.01829 0.02104 0.09564 D47 -2.08014 -0.00038 -0.00025 0.01588 0.01563 -2.06451 D48 2.12498 0.00040 0.00305 0.01951 0.02256 2.14753 D49 -0.09009 -0.00009 0.01771 0.01067 0.02838 -0.06171 D50 3.00616 0.00004 0.02292 0.01980 0.04272 3.04888 D51 2.01832 -0.00018 0.02144 0.01193 0.03337 2.05169 D52 -1.16862 -0.00006 0.02664 0.02107 0.04772 -1.12090 D53 -2.14055 0.00010 0.01754 0.01355 0.03109 -2.10947 D54 0.95569 0.00022 0.02274 0.02268 0.04543 1.00112 D55 -2.74219 0.00050 0.00550 -0.00787 -0.00237 -2.74456 D56 -0.69144 0.00010 0.00427 -0.00592 -0.00165 -0.69309 D57 1.41356 -0.00018 0.00513 -0.00810 -0.00297 1.41059 D58 1.46843 0.00045 0.00148 -0.01026 -0.00878 1.45964 D59 -2.76401 0.00006 0.00025 -0.00831 -0.00806 -2.77207 D60 -0.65901 -0.00022 0.00111 -0.01049 -0.00938 -0.66840 D61 -0.65975 0.00009 0.00381 -0.01347 -0.00966 -0.66941 D62 1.39100 -0.00031 0.00258 -0.01152 -0.00894 1.38206 D63 -2.78719 -0.00059 0.00344 -0.01370 -0.01026 -2.79745 D64 3.09241 -0.00059 0.00148 -0.01818 -0.01667 3.07574 D65 0.22391 -0.00034 -0.01164 -0.02105 -0.03271 0.19121 D66 -0.09604 -0.00043 0.00688 -0.00867 -0.00178 -0.09782 D67 -2.96453 -0.00018 -0.00624 -0.01155 -0.01782 -2.98235 D68 -2.77281 -0.00254 -0.00472 -0.00889 -0.01361 -2.78642 D69 1.45327 -0.00143 -0.00384 -0.01026 -0.01410 1.43918 D70 -0.62872 -0.00109 -0.00470 -0.00875 -0.01344 -0.64217 D71 1.42411 0.00224 -0.00858 -0.00673 -0.01531 1.40879 D72 -1.95255 0.00063 -0.01653 0.00157 -0.01494 -1.96750 D73 2.20875 0.00038 -0.01508 -0.00049 -0.01556 2.19320 D74 0.15201 0.00001 -0.01665 -0.00114 -0.01778 0.13423 D75 0.91330 0.00054 -0.00292 0.00533 0.00241 0.91571 D76 -1.20858 0.00030 -0.00147 0.00328 0.00180 -1.20678 D77 3.01787 -0.00008 -0.00304 0.00262 -0.00043 3.01744 D78 -2.54794 0.00005 0.02739 0.01503 0.04242 -2.50552 D79 0.61254 -0.00034 0.03022 -0.00035 0.02987 0.64241 D80 -0.39124 0.00021 0.02714 0.01736 0.04450 -0.34675 D81 2.76924 -0.00018 0.02997 0.00198 0.03195 2.80119 D82 1.64980 0.00043 0.02912 0.01715 0.04627 1.69607 D83 -1.47291 0.00004 0.03196 0.00177 0.03372 -1.43918 D84 -3.04425 0.00046 0.01245 0.00570 0.01814 -3.02610 D85 0.11665 0.00007 0.01533 -0.01002 0.00531 0.12196 D86 1.81386 -0.00007 0.00897 0.00632 0.01529 1.82915 D87 -2.33522 -0.00024 0.00881 0.00378 0.01260 -2.32262 D88 -0.27907 -0.00020 0.00840 0.00521 0.01362 -0.26545 D89 -1.10068 0.00021 0.01138 0.00905 0.02042 -1.08026 D90 1.03342 0.00003 0.01122 0.00652 0.01773 1.05116 D91 3.08957 0.00007 0.01081 0.00794 0.01875 3.10832 D92 0.13560 -0.00003 0.00136 0.00081 0.00217 0.13777 D93 -3.01190 0.00025 0.00192 0.00243 0.00434 -3.00756 D94 3.05649 -0.00032 -0.00105 -0.00186 -0.00291 3.05358 D95 -0.09101 -0.00004 -0.00049 -0.00024 -0.00074 -0.09175 D96 2.80122 0.00025 -0.00030 0.04058 0.04028 2.84150 D97 -0.35745 -0.00006 -0.00190 0.03535 0.03345 -0.32400 D98 0.63075 0.00038 -0.00070 0.04400 0.04331 0.67406 D99 -2.52791 0.00007 -0.00230 0.03877 0.03647 -2.49144 D100 -1.38691 0.00023 0.00012 0.04064 0.04076 -1.34614 D101 1.73761 -0.00008 -0.00148 0.03541 0.03393 1.77154 D102 -3.11933 0.00028 -0.00057 0.00502 0.00444 -3.11489 D103 0.00519 -0.00003 -0.00219 -0.00019 -0.00238 0.00281 D104 1.16635 0.00002 0.00104 -0.00792 -0.00688 1.15947 D105 -2.97020 -0.00018 0.00203 -0.00757 -0.00554 -2.97574 D106 -0.87018 0.00010 0.00308 -0.00793 -0.00485 -0.87503 D107 -1.98112 0.00030 0.00158 -0.00630 -0.00472 -1.98584 D108 0.16551 0.00010 0.00258 -0.00596 -0.00338 0.16213 D109 2.26553 0.00038 0.00363 -0.00632 -0.00269 2.26284 D110 -1.40465 0.00027 0.00544 -0.01016 -0.00472 -1.40936 D111 1.72199 0.00052 -0.01163 0.00091 -0.01072 1.71127 D112 2.74441 -0.00103 0.00431 -0.01104 -0.00672 2.73769 D113 -0.41213 -0.00078 -0.01276 0.00003 -0.01273 -0.42486 D114 0.64125 -0.00021 0.00368 -0.00994 -0.00625 0.63500 D115 -2.51529 0.00005 -0.01339 0.00113 -0.01226 -2.52755 D116 3.05570 0.00039 0.00660 -0.00206 0.00454 3.06024 D117 0.95249 0.00044 0.00562 0.00005 0.00567 0.95816 D118 -1.10685 -0.00003 0.00430 -0.00018 0.00413 -1.10272 D119 -1.07696 0.00037 0.00687 -0.00095 0.00593 -1.07103 D120 3.10301 0.00043 0.00590 0.00116 0.00705 3.11007 D121 1.04368 -0.00004 0.00458 0.00093 0.00551 1.04919 D122 0.98667 -0.00003 0.00639 -0.00201 0.00439 0.99106 D123 -1.11654 0.00002 0.00542 0.00010 0.00551 -1.11103 D124 3.10731 -0.00045 0.00410 -0.00013 0.00397 3.11128 D125 -3.13195 0.00013 -0.00470 0.00888 0.00418 -3.12776 D126 0.03971 0.00001 -0.00788 0.00719 -0.00068 0.03903 D127 0.02481 -0.00013 0.01263 -0.00235 0.01027 0.03508 D128 -3.08672 -0.00025 0.00945 -0.00404 0.00541 -3.08131 D129 3.12234 -0.00001 -0.00414 0.00943 0.00528 3.12762 D130 -1.05490 -0.00021 -0.00332 0.00788 0.00456 -1.05034 D131 0.98604 0.00044 -0.00273 0.00820 0.00547 0.99150 D132 -0.20716 0.00001 0.04253 0.01278 0.05531 -0.15185 D133 2.94353 -0.00000 0.04131 0.02058 0.06189 3.00543 D134 1.95097 -0.00007 0.04795 0.01269 0.06062 2.01159 D135 -1.18153 -0.00008 0.04673 0.02049 0.06720 -1.11432 D136 -2.28162 -0.00013 0.04765 0.01294 0.06060 -2.22102 D137 0.86908 -0.00014 0.04644 0.02074 0.06719 0.93626 D138 -1.13392 -0.00022 0.04555 -0.01359 0.03196 -1.10196 D139 0.85346 -0.00028 0.04451 -0.01435 0.03017 0.88362 D140 2.99771 0.00006 0.03681 -0.01267 0.02414 3.02185 D141 -1.29810 -0.00001 0.03577 -0.01342 0.02234 -1.27575 D142 0.92635 0.00005 0.03870 -0.01291 0.02579 0.95214 D143 2.91372 -0.00002 0.03766 -0.01367 0.02399 2.93772 D144 3.04142 -0.00002 -0.00202 -0.00013 -0.00214 3.03929 D145 0.90029 -0.00003 -0.00152 -0.00022 -0.00173 0.89856 D146 -1.13872 -0.00007 -0.00173 -0.00053 -0.00226 -1.14098 D147 -1.06284 0.00012 0.00324 0.00012 0.00335 -1.05949 D148 3.07921 0.00010 0.00374 0.00003 0.00376 3.08297 D149 1.04020 0.00006 0.00353 -0.00028 0.00323 1.04343 D150 1.00726 0.00003 0.00065 -0.00043 0.00022 1.00748 D151 -1.13387 0.00001 0.00115 -0.00052 0.00063 -1.13324 D152 3.11030 -0.00002 0.00093 -0.00083 0.00010 3.11040 D153 3.12106 -0.00007 0.00960 -0.00748 0.00212 3.12318 D154 -0.01164 -0.00008 0.00841 0.00014 0.00855 -0.00309 D155 2.91779 -0.00003 -0.00063 -0.00294 -0.00357 2.91422 D156 -1.19889 -0.00002 0.00008 -0.00273 -0.00265 -1.20153 D157 0.84284 -0.00001 0.00113 -0.00182 -0.00069 0.84215 D158 -1.23545 -0.00002 -0.00093 -0.00284 -0.00378 -1.23923 D159 0.93106 -0.00000 -0.00023 -0.00263 -0.00285 0.92820 D160 2.97279 0.00001 0.00083 -0.00172 -0.00090 2.97189 D161 0.80758 0.00001 -0.00198 -0.00282 -0.00480 0.80278 D162 2.97409 0.00003 -0.00127 -0.00261 -0.00388 2.97021 D163 -1.26737 0.00004 -0.00022 -0.00171 -0.00192 -1.26929 D164 2.65490 -0.00012 -0.01599 -0.02466 -0.04065 2.61425 D165 -0.51713 -0.00000 -0.01277 -0.02295 -0.03572 -0.55285 D166 0.48496 -0.00012 -0.01604 -0.02462 -0.04066 0.44430 D167 -2.68708 0.00001 -0.01282 -0.02291 -0.03573 -2.72280 D168 -1.54498 -0.00021 -0.01626 -0.02671 -0.04296 -1.58795 D169 1.56617 -0.00009 -0.01304 -0.02499 -0.03803 1.52814 Item Value Threshold Converged? Maximum Force 0.006927 0.002500 NO RMS Force 0.000675 0.001667 YES Maximum Displacement 0.262640 0.010000 NO RMS Displacement 0.050677 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.447194 -3.592819 0.503687 2 6 0 9.011817 -2.208129 0.678148 3 6 0 9.337325 -1.820022 2.117698 4 8 0 10.234060 -2.308984 2.769995 5 8 0 8.548658 -0.831846 2.604273 6 6 0 7.529549 -2.077565 0.276663 7 6 0 7.060583 -0.660405 -0.067359 8 6 0 5.712823 -0.672088 -0.787214 9 8 0 5.344997 -1.594929 -1.509848 10 7 0 4.939293 0.432892 -0.578116 11 6 0 3.722236 0.667833 -1.328144 12 6 0 3.438120 2.186852 -1.229872 13 8 0 4.153637 2.916652 -0.548190 14 6 0 2.581229 -0.225777 -0.771895 15 16 0 1.251507 -0.494128 -2.042885 16 7 0 2.390120 2.639359 -1.965905 17 6 0 1.947674 4.021237 -1.918106 18 6 0 0.568262 4.219840 -1.292057 19 8 0 -0.223437 5.047225 -1.684974 20 8 0 0.354070 3.381493 -0.265934 21 7 0 -3.648614 1.758879 2.040874 22 6 0 -4.286973 2.941319 2.573543 23 6 0 -5.695477 3.205541 2.053562 24 8 0 -6.477866 3.950790 2.594371 25 8 0 -5.968217 2.540719 0.906048 26 6 0 -2.674936 1.825938 1.107251 27 8 0 -2.156585 2.884188 0.739750 28 6 0 -2.261940 0.437698 0.539242 29 7 0 -3.352250 -0.168618 -0.225044 30 6 0 -1.011637 0.585534 -0.321141 31 16 0 -0.399266 -1.056461 -0.907305 32 6 0 -7.341243 -3.067625 -0.839375 33 6 0 -7.888447 -4.409044 -0.341271 34 8 0 -8.965222 -4.563933 0.190420 35 8 0 -7.014054 -5.425453 -0.544841 36 7 0 -8.337132 -2.002641 -0.793508 37 6 0 -6.086626 -2.672095 -0.031225 38 6 0 -5.424501 -1.409411 -0.591640 39 6 0 -4.392342 -0.827227 0.358704 40 8 0 -4.493401 -0.914835 1.586935 41 1 0 10.342295 -3.725972 0.969595 42 1 0 9.571872 -3.793444 -0.485512 43 1 0 9.592993 -1.483854 0.068197 44 1 0 8.876625 -0.648906 3.505318 45 1 0 7.374749 -2.702253 -0.609004 46 1 0 6.901703 -2.511788 1.062918 47 1 0 7.782103 -0.186435 -0.750700 48 1 0 7.012639 -0.025781 0.821984 49 1 0 5.294545 1.247746 -0.087589 50 1 0 3.894926 0.398947 -2.379745 51 1 0 3.004917 -1.201113 -0.534513 52 1 0 2.139900 0.218105 0.124304 53 1 0 1.772723 1.950689 -2.382397 54 1 0 1.915950 4.459395 -2.919637 55 1 0 2.686902 4.569133 -1.325188 56 1 0 -0.581297 3.458769 0.050234 57 1 0 -4.061193 0.839467 2.211585 58 1 0 -4.346915 2.899046 3.665164 59 1 0 -3.667916 3.803256 2.305440 60 1 0 -6.875062 2.800652 0.655346 61 1 0 -2.067538 -0.224913 1.390696 62 1 0 -3.331417 -0.072732 -1.231664 63 1 0 -0.228403 1.067711 0.262616 64 1 0 -1.212947 1.221408 -1.187204 65 1 0 -7.046801 -3.216298 -1.886988 66 1 0 -7.435257 -6.229151 -0.185159 67 1 0 -9.106472 -2.230677 -1.421775 68 1 0 -8.754648 -1.992715 0.137878 69 1 0 -5.378496 -3.506650 -0.028631 70 1 0 -6.366390 -2.488003 1.012521 71 1 0 -4.975104 -1.608089 -1.573170 72 1 0 -6.201224 -0.648606 -0.742895 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0938503 0.0252295 0.0219671 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4947.0537331842 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08808479 A.U. after 11 cycles Convg = 0.9946D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003868764 RMS 0.000408691 Step number 41 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.94D-01 RLast= 3.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00140 0.00165 0.00214 0.00232 0.00242 Eigenvalues --- 0.00320 0.00420 0.00465 0.00566 0.00688 Eigenvalues --- 0.00727 0.00904 0.01258 0.01347 0.01419 Eigenvalues --- 0.01431 0.01478 0.01537 0.01687 0.01754 Eigenvalues --- 0.01934 0.01994 0.02040 0.02128 0.02183 Eigenvalues --- 0.02218 0.02306 0.02336 0.02401 0.02656 Eigenvalues --- 0.02788 0.02833 0.02974 0.03113 0.03424 Eigenvalues --- 0.03467 0.03573 0.03657 0.03924 0.03969 Eigenvalues --- 0.03979 0.04068 0.04253 0.04269 0.04334 Eigenvalues --- 0.04474 0.04565 0.04660 0.04672 0.04748 Eigenvalues --- 0.04783 0.04942 0.04971 0.05178 0.05283 Eigenvalues --- 0.05332 0.05386 0.05408 0.05454 0.05508 Eigenvalues --- 0.05538 0.05581 0.05721 0.05779 0.06416 Eigenvalues --- 0.06684 0.07021 0.07081 0.07232 0.07421 Eigenvalues --- 0.07856 0.08122 0.08590 0.08929 0.09610 Eigenvalues --- 0.09700 0.10573 0.10688 0.11239 0.11326 Eigenvalues --- 0.12071 0.12273 0.12814 0.12919 0.12931 Eigenvalues --- 0.13721 0.13992 0.14272 0.15239 0.15483 Eigenvalues --- 0.15751 0.15855 0.15997 0.16002 0.16011 Eigenvalues --- 0.16019 0.16040 0.16055 0.16248 0.16758 Eigenvalues --- 0.17298 0.17669 0.18458 0.18727 0.18839 Eigenvalues --- 0.19478 0.19704 0.20228 0.21233 0.21784 Eigenvalues --- 0.21876 0.22057 0.22076 0.22236 0.22621 Eigenvalues --- 0.22871 0.23335 0.23524 0.23753 0.24128 Eigenvalues --- 0.24722 0.24844 0.24966 0.24978 0.25003 Eigenvalues --- 0.25027 0.25055 0.25097 0.25150 0.25223 Eigenvalues --- 0.25302 0.25554 0.25926 0.26222 0.26733 Eigenvalues --- 0.26886 0.27056 0.27229 0.27451 0.27791 Eigenvalues --- 0.27936 0.28578 0.31612 0.33692 0.34131 Eigenvalues --- 0.34178 0.34213 0.34228 0.34259 0.34294 Eigenvalues --- 0.34303 0.34310 0.34336 0.34368 0.34397 Eigenvalues --- 0.34429 0.34442 0.34458 0.34465 0.34491 Eigenvalues --- 0.34536 0.34653 0.34849 0.35292 0.35411 Eigenvalues --- 0.35656 0.36412 0.37166 0.37577 0.38205 Eigenvalues --- 0.38291 0.38542 0.38679 0.41319 0.43322 Eigenvalues --- 0.43928 0.43938 0.44001 0.44052 0.45247 Eigenvalues --- 0.46450 0.47269 0.50680 0.60163 0.60887 Eigenvalues --- 0.61207 0.62330 0.64284 0.65905 0.66654 Eigenvalues --- 0.66956 0.70783 0.74980 0.76678 0.76918 Eigenvalues --- 0.78694 0.81021 0.90905 0.91540 0.92292 Eigenvalues --- 0.92964 0.93400 0.93695 0.94160 0.94243 Eigenvalues --- 0.94397 0.96063 1.01106 1.19411 4.71663 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.529 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.30761 0.13942 -0.08998 -0.12541 -0.23164 Cosine: 0.951 > 0.670 Length: 1.150 GDIIS step was calculated using 5 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.05372217 RMS(Int)= 0.00075141 Iteration 2 RMS(Cart)= 0.00120047 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76272 -0.00012 0.00158 0.00004 0.00162 2.76434 R2 1.92344 0.00000 0.00014 0.00001 0.00015 1.92360 R3 1.92187 -0.00001 0.00021 0.00024 0.00045 1.92232 R4 2.88385 -0.00008 0.00098 0.00048 0.00145 2.88531 R5 2.91248 -0.00041 -0.00056 -0.00281 -0.00337 2.90911 R6 2.09954 -0.00001 -0.00054 -0.00029 -0.00082 2.09871 R7 2.29016 -0.00026 0.00032 -0.00040 -0.00007 2.29009 R8 2.56003 -0.00030 -0.00035 -0.00068 -0.00102 2.55901 R9 1.84470 0.00019 -0.00004 0.00057 0.00054 1.84523 R10 2.89481 -0.00029 0.00045 -0.00071 -0.00026 2.89455 R11 2.06889 -0.00002 0.00036 0.00009 0.00045 2.06934 R12 2.07090 -0.00021 -0.00052 -0.00018 -0.00070 2.07020 R13 2.88750 0.00002 0.00059 -0.00008 0.00051 2.88801 R14 2.08058 0.00004 -0.00045 0.00023 -0.00023 2.08036 R15 2.06662 0.00037 -0.00010 0.00028 0.00018 2.06680 R16 2.32147 -0.00004 0.00004 -0.00013 -0.00009 2.32137 R17 2.57936 -0.00003 -0.00028 -0.00011 -0.00039 2.57897 R18 2.73780 -0.00015 0.00220 -0.00067 0.00153 2.73933 R19 1.91861 0.00006 0.00028 -0.00013 0.00014 1.91876 R20 2.92621 -0.00003 0.00119 0.00036 0.00155 2.92776 R21 2.93355 0.00070 -0.00169 0.00020 -0.00149 2.93206 R22 2.07697 0.00008 -0.00036 -0.00012 -0.00048 2.07648 R23 2.32157 0.00005 0.00015 -0.00039 -0.00024 2.32132 R24 2.56670 -0.00097 -0.00022 0.00004 -0.00018 2.56652 R25 3.51285 0.00021 0.00126 -0.00118 0.00008 3.51294 R26 2.05897 0.00004 0.00010 0.00042 0.00052 2.05949 R27 2.06575 -0.00006 -0.00016 0.00020 0.00004 2.06579 R28 3.93263 0.00098 0.00135 0.00156 0.00292 3.93555 R29 2.74344 -0.00029 -0.00004 0.00007 0.00003 2.74348 R30 1.91685 -0.00008 -0.00041 -0.00014 -0.00055 1.91630 R31 2.88712 -0.00033 0.00058 0.00089 0.00148 2.88859 R32 2.06668 -0.00001 0.00003 -0.00019 -0.00016 2.06653 R33 2.06854 0.00003 -0.00011 0.00014 0.00003 2.06857 R34 2.28785 0.00016 0.00004 0.00016 0.00020 2.28805 R35 2.53648 -0.00065 -0.00323 -0.00140 -0.00463 2.53185 R36 1.87154 -0.00053 -0.00046 -0.00067 -0.00113 1.87041 R37 2.73155 0.00027 0.00104 0.00096 0.00200 2.73356 R38 2.55232 0.00035 0.00055 0.00068 0.00124 2.55356 R39 1.93148 -0.00002 -0.00068 0.00000 -0.00068 1.93080 R40 2.88087 0.00027 0.00076 0.00089 0.00165 2.88252 R41 2.06752 -0.00002 -0.00034 0.00006 -0.00027 2.06724 R42 2.06840 -0.00001 -0.00005 -0.00025 -0.00030 2.06810 R43 2.28337 -0.00008 0.00004 -0.00003 0.00002 2.28338 R44 2.55858 -0.00054 -0.00079 -0.00087 -0.00167 2.55692 R45 1.84457 0.00015 -0.00015 0.00032 0.00017 1.84474 R46 2.33260 -0.00056 -0.00024 -0.00020 -0.00044 2.33216 R47 2.93997 0.00040 0.00012 -0.00021 -0.00009 2.93989 R48 2.76477 0.00045 -0.00027 0.00029 0.00002 2.76479 R49 2.88168 0.00072 0.00061 0.00029 0.00089 2.88257 R50 2.07166 0.00001 0.00015 0.00016 0.00031 2.07197 R51 2.57469 0.00045 0.00074 0.00078 0.00152 2.57621 R52 1.91125 0.00002 -0.00023 0.00008 -0.00016 1.91110 R53 3.49202 0.00040 -0.00085 0.00020 -0.00065 3.49137 R54 2.05861 0.00003 -0.00014 -0.00022 -0.00035 2.05825 R55 2.06571 -0.00002 0.00019 -0.00026 -0.00007 2.06564 R56 2.89501 0.00013 -0.00107 -0.00036 -0.00143 2.89358 R57 2.75673 -0.00007 0.00098 -0.00013 0.00085 2.75757 R58 2.91754 -0.00016 0.00156 0.00083 0.00239 2.91993 R59 2.07551 0.00007 -0.00090 -0.00054 -0.00143 2.07408 R60 2.28815 0.00024 0.00039 0.00041 0.00080 2.28895 R61 2.56272 -0.00116 -0.00121 -0.00199 -0.00319 2.55952 R62 1.84451 0.00018 0.00003 0.00042 0.00045 1.84495 R63 1.92586 -0.00013 -0.00017 -0.00022 -0.00039 1.92546 R64 1.92891 -0.00011 -0.00024 -0.00014 -0.00038 1.92853 R65 2.89495 -0.00027 -0.00072 -0.00069 -0.00141 2.89354 R66 2.06831 -0.00001 0.00035 0.00014 0.00050 2.06881 R67 2.07144 -0.00006 -0.00009 -0.00027 -0.00036 2.07108 R68 2.87055 0.00015 0.00033 0.00063 0.00095 2.87150 R69 2.07425 -0.00005 0.00013 -0.00006 0.00007 2.07433 R70 2.07440 0.00013 0.00005 0.00024 0.00028 2.07468 R71 2.33474 -0.00025 -0.00068 -0.00054 -0.00122 2.33352 A1 1.90834 0.00006 -0.00072 -0.00066 -0.00139 1.90695 A2 1.91710 -0.00006 -0.00123 -0.00069 -0.00193 1.91517 A3 1.88768 -0.00001 -0.00125 -0.00068 -0.00195 1.88573 A4 1.86494 0.00049 -0.00266 0.00250 -0.00014 1.86480 A5 1.91300 0.00028 -0.00233 0.00077 -0.00154 1.91146 A6 1.97811 -0.00016 -0.00138 0.00069 -0.00069 1.97743 A7 2.01454 -0.00098 0.00523 -0.00336 0.00186 2.01640 A8 1.81368 0.00005 0.00093 -0.00039 0.00052 1.81420 A9 1.88058 0.00026 0.00046 -0.00032 0.00011 1.88069 A10 2.16874 0.00036 -0.00228 0.00057 -0.00174 2.16700 A11 1.98247 -0.00039 0.00330 0.00037 0.00364 1.98611 A12 2.13146 0.00002 -0.00094 -0.00091 -0.00189 2.12957 A13 1.84693 0.00011 -0.00128 0.00221 0.00092 1.84786 A14 2.01673 -0.00146 0.00287 -0.00588 -0.00302 2.01371 A15 1.87380 0.00043 -0.00207 0.00304 0.00097 1.87477 A16 1.90767 0.00065 -0.00142 0.00051 -0.00094 1.90673 A17 1.87853 0.00061 -0.00168 0.00124 -0.00043 1.87810 A18 1.93082 0.00005 0.00170 -0.00152 0.00017 1.93100 A19 1.84763 -0.00018 0.00030 0.00362 0.00391 1.85155 A20 1.94847 0.00018 0.00053 -0.00042 0.00011 1.94857 A21 1.91454 -0.00002 0.00115 -0.00008 0.00107 1.91561 A22 1.94727 -0.00026 0.00025 -0.00195 -0.00169 1.94557 A23 1.86390 -0.00004 0.00067 -0.00045 0.00022 1.86412 A24 1.92718 0.00008 -0.00178 0.00208 0.00030 1.92747 A25 1.85839 0.00006 -0.00084 0.00094 0.00011 1.85849 A26 2.14954 -0.00008 0.00077 0.00043 0.00119 2.15073 A27 2.00590 0.00018 -0.00078 0.00040 -0.00039 2.00552 A28 2.12771 -0.00010 0.00004 -0.00089 -0.00086 2.12686 A29 2.12709 -0.00019 -0.00029 -0.00177 -0.00206 2.12503 A30 2.12404 0.00036 0.00068 0.00217 0.00284 2.12688 A31 1.99754 -0.00019 -0.00058 0.00062 0.00004 1.99758 A32 1.85496 -0.00052 -0.00096 0.00032 -0.00064 1.85432 A33 1.91622 -0.00025 -0.00202 0.00083 -0.00119 1.91503 A34 1.90040 0.00010 -0.00084 -0.00093 -0.00176 1.89864 A35 1.99006 0.00083 0.00103 -0.00188 -0.00086 1.98920 A36 1.90661 -0.00004 0.00010 0.00298 0.00307 1.90968 A37 1.89389 -0.00014 0.00254 -0.00126 0.00128 1.89517 A38 2.10726 -0.00048 -0.00040 -0.00100 -0.00142 2.10584 A39 2.01972 0.00087 0.00009 0.00336 0.00342 2.02315 A40 2.15576 -0.00040 0.00032 -0.00219 -0.00188 2.15388 A41 1.94322 0.00097 0.00386 -0.00284 0.00102 1.94424 A42 1.88341 -0.00086 -0.00054 0.00153 0.00098 1.88439 A43 1.93559 0.00044 -0.00103 0.00081 -0.00021 1.93538 A44 1.87329 -0.00011 0.00012 0.00149 0.00161 1.87489 A45 1.90749 -0.00048 -0.00179 0.00009 -0.00170 1.90579 A46 1.91970 0.00001 -0.00058 -0.00106 -0.00164 1.91805 A47 1.80630 0.00185 -0.00080 0.00221 0.00141 1.80771 A48 2.13463 -0.00074 -0.00103 -0.00292 -0.00409 2.13053 A49 2.05551 0.00048 -0.00071 0.00218 0.00132 2.05683 A50 2.06492 0.00024 0.00073 -0.00161 -0.00102 2.06390 A51 1.99587 -0.00123 0.00107 -0.00018 0.00090 1.99677 A52 1.93911 0.00031 -0.00046 -0.00041 -0.00088 1.93823 A53 1.86341 0.00040 -0.00002 0.00103 0.00101 1.86442 A54 1.87233 0.00045 0.00120 0.00084 0.00205 1.87438 A55 1.89939 0.00025 -0.00170 -0.00119 -0.00289 1.89650 A56 1.89136 -0.00015 -0.00021 -0.00015 -0.00035 1.89100 A57 2.14870 0.00038 0.00093 -0.00069 0.00021 2.14891 A58 1.95643 -0.00108 -0.00246 -0.00120 -0.00369 1.95274 A59 2.17803 0.00070 0.00160 0.00183 0.00341 2.18144 A60 1.92413 0.00032 0.00714 0.00197 0.00911 1.93324 A61 2.13233 -0.00030 -0.00067 -0.00070 -0.00140 2.13093 A62 2.08982 0.00004 0.00072 -0.00092 -0.00023 2.08958 A63 2.03881 0.00021 0.00108 0.00036 0.00140 2.04021 A64 2.00878 0.00030 -0.00252 0.00274 0.00022 2.00899 A65 1.93935 -0.00009 0.00003 -0.00163 -0.00160 1.93775 A66 1.87983 -0.00001 -0.00129 0.00083 -0.00046 1.87937 A67 1.87171 -0.00006 0.00115 -0.00096 0.00019 1.87190 A68 1.87813 -0.00014 0.00100 -0.00069 0.00030 1.87843 A69 1.88158 -0.00001 0.00196 -0.00043 0.00153 1.88311 A70 2.15613 -0.00039 0.00260 -0.00266 -0.00006 2.15607 A71 1.97153 0.00032 -0.00200 0.00164 -0.00036 1.97116 A72 2.15526 0.00007 -0.00060 0.00105 0.00045 2.15571 A73 1.84842 -0.00007 0.00076 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-0.00786 1.37420 D63 -2.79745 -0.00039 -0.01013 0.00075 -0.00938 -2.80683 D64 3.07574 -0.00027 -0.00258 -0.01547 -0.01803 3.05771 D65 0.19121 -0.00022 0.00327 -0.00472 -0.00146 0.18974 D66 -0.09782 -0.00044 -0.00414 -0.00927 -0.01338 -0.11120 D67 -2.98235 -0.00039 0.00172 0.00149 0.00318 -2.97916 D68 -2.78642 -0.00138 0.00406 -0.00765 -0.00359 -2.79001 D69 1.43918 -0.00082 0.00249 -0.00882 -0.00633 1.43285 D70 -0.64217 -0.00051 0.00411 -0.00846 -0.00435 -0.64652 D71 1.40879 0.00146 0.00529 -0.00272 0.00257 1.41136 D72 -1.96750 0.00016 0.00963 0.02324 0.03287 -1.93463 D73 2.19320 0.00023 0.00761 0.02257 0.03019 2.22338 D74 0.13423 0.00000 0.00813 0.02236 0.03049 0.16472 D75 0.91571 0.00014 0.00360 0.01296 0.01656 0.93228 D76 -1.20678 0.00021 0.00159 0.01229 0.01388 -1.19290 D77 3.01744 -0.00002 0.00211 0.01208 0.01418 3.03162 D78 -2.50552 -0.00010 -0.00152 -0.02117 -0.02269 -2.52821 D79 0.64241 0.00006 -0.00345 -0.01150 -0.01495 0.62746 D80 -0.34675 -0.00019 -0.00049 -0.02119 -0.02167 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D99 -2.49144 0.00006 0.00351 0.01302 0.01653 -2.47491 D100 -1.34614 0.00005 0.00047 0.01302 0.01349 -1.33266 D101 1.77154 0.00018 0.00017 0.01435 0.01451 1.78605 D102 -3.11489 -0.00001 0.00328 0.00044 0.00372 -3.11117 D103 0.00281 0.00012 0.00302 0.00171 0.00473 0.00754 D104 1.15947 0.00020 -0.00266 -0.00038 -0.00305 1.15642 D105 -2.97574 -0.00006 -0.00281 -0.00072 -0.00354 -2.97928 D106 -0.87503 0.00005 -0.00396 -0.00037 -0.00434 -0.87937 D107 -1.98584 0.00029 -0.00485 -0.00458 -0.00943 -1.99527 D108 0.16213 0.00004 -0.00500 -0.00492 -0.00991 0.15222 D109 2.26284 0.00015 -0.00615 -0.00457 -0.01071 2.25213 D110 -1.40936 -0.00003 -0.00612 -0.00221 -0.00834 -1.41771 D111 1.71127 0.00018 0.00482 0.01413 0.01896 1.73023 D112 2.73769 -0.00061 -0.00613 -0.00288 -0.00902 2.72867 D113 -0.42486 -0.00040 0.00481 0.01346 0.01828 -0.40658 D114 0.63500 -0.00010 -0.00511 -0.00341 -0.00852 0.62648 D115 -2.52755 0.00011 0.00583 0.01294 0.01878 -2.50877 D116 3.06024 0.00005 -0.00886 -0.01748 -0.02634 3.03390 D117 0.95816 0.00012 -0.00710 -0.01688 -0.02398 0.93418 D118 -1.10272 -0.00007 -0.00610 -0.01622 -0.02232 -1.12504 D119 -1.07103 0.00017 -0.00836 -0.01674 -0.02510 -1.09614 D120 3.11007 0.00024 -0.00661 -0.01614 -0.02274 3.08732 D121 1.04919 0.00005 -0.00560 -0.01548 -0.02108 1.02811 D122 0.99106 -0.00012 -0.00842 -0.01646 -0.02488 0.96618 D123 -1.11103 -0.00005 -0.00667 -0.01585 -0.02252 -1.13355 D124 3.11128 -0.00024 -0.00566 -0.01520 -0.02086 3.09042 D125 -3.12776 -0.00003 0.00572 0.00496 0.01068 -3.11708 D126 0.03903 0.00007 0.00732 0.01301 0.02033 0.05935 D127 0.03508 -0.00024 -0.00539 -0.01162 -0.01700 0.01808 D128 -3.08131 -0.00015 -0.00379 -0.00357 -0.00735 -3.08867 D129 3.12762 0.00010 0.00884 0.00028 0.00912 3.13674 D130 -1.05034 -0.00008 0.00753 0.00041 0.00794 -1.04240 D131 0.99150 0.00029 0.00757 -0.00085 0.00672 0.99822 D132 -0.15185 0.00025 -0.01997 -0.03544 -0.05541 -0.20726 D133 3.00543 -0.00042 -0.01670 -0.04687 -0.06356 2.94187 D134 2.01159 0.00013 -0.02427 -0.03987 -0.06412 1.94747 D135 -1.11432 -0.00054 -0.02099 -0.05130 -0.07227 -1.18659 D136 -2.22102 0.00008 -0.02332 -0.04016 -0.06351 -2.28453 D137 0.93626 -0.00059 -0.02004 -0.05159 -0.07166 0.86460 D138 -1.10196 -0.00026 -0.04122 -0.03867 -0.07990 -1.18186 D139 0.88362 -0.00029 -0.04003 -0.03774 -0.07778 0.80584 D140 3.02185 -0.00002 -0.03473 -0.03221 -0.06693 2.95492 D141 -1.27575 -0.00005 -0.03354 -0.03129 -0.06481 -1.34057 D142 0.95214 0.00005 -0.03607 -0.03212 -0.06819 0.88395 D143 2.93772 0.00001 -0.03488 -0.03120 -0.06607 2.87164 D144 3.03929 0.00008 0.00411 0.02237 0.02646 3.06575 D145 0.89856 0.00003 0.00345 0.02037 0.02380 0.92237 D146 -1.14098 -0.00003 0.00353 0.01914 0.02266 -1.11832 D147 -1.05949 0.00014 0.00018 0.01928 0.01947 -1.04002 D148 3.08297 0.00008 -0.00049 0.01728 0.01681 3.09978 D149 1.04343 0.00002 -0.00041 0.01605 0.01566 1.05909 D150 1.00748 0.00003 0.00146 0.02002 0.02147 1.02895 D151 -1.13324 -0.00002 0.00079 0.01802 0.01881 -1.11444 D152 3.11040 -0.00008 0.00087 0.01679 0.01766 3.12806 D153 3.12318 0.00029 -0.01052 0.00052 -0.01001 3.11318 D154 -0.00309 -0.00036 -0.00733 -0.01063 -0.01796 -0.02105 D155 2.91422 -0.00007 -0.00241 -0.00031 -0.00273 2.91150 D156 -1.20153 -0.00004 -0.00296 0.00116 -0.00180 -1.20333 D157 0.84215 -0.00008 -0.00299 0.00133 -0.00166 0.84049 D158 -1.23923 -0.00003 -0.00176 0.00100 -0.00076 -1.23999 D159 0.92820 0.00000 -0.00231 0.00247 0.00016 0.92836 D160 2.97189 -0.00004 -0.00234 0.00264 0.00030 2.97219 D161 0.80278 0.00006 -0.00102 0.00324 0.00222 0.80500 D162 2.97021 0.00009 -0.00157 0.00471 0.00315 2.97336 D163 -1.26929 0.00005 -0.00160 0.00488 0.00328 -1.26601 D164 2.61425 0.00002 0.00177 0.00898 0.01075 2.62500 D165 -0.55285 -0.00007 0.00014 0.00081 0.00095 -0.55190 D166 0.44430 0.00001 0.00192 0.00746 0.00938 0.45368 D167 -2.72280 -0.00008 0.00028 -0.00071 -0.00043 -2.72323 D168 -1.58795 -0.00003 0.00115 0.00657 0.00772 -1.58023 D169 1.52814 -0.00012 -0.00048 -0.00160 -0.00208 1.52605 Item Value Threshold Converged? Maximum Force 0.003869 0.002500 NO RMS Force 0.000409 0.001667 YES Maximum Displacement 0.246133 0.010000 NO RMS Displacement 0.053854 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.403235 -3.629414 0.635372 2 6 0 8.994922 -2.227241 0.719319 3 6 0 9.334489 -1.751208 2.129753 4 8 0 10.240056 -2.198620 2.799369 5 8 0 8.550366 -0.737859 2.567987 6 6 0 7.515720 -2.097087 0.313257 7 6 0 7.062434 -0.685545 -0.071810 8 6 0 5.718656 -0.703875 -0.799498 9 8 0 5.361060 -1.624758 -1.529642 10 7 0 4.938303 0.396587 -0.593289 11 6 0 3.725210 0.624890 -1.353288 12 6 0 3.443549 2.146278 -1.273338 13 8 0 4.147685 2.878143 -0.582314 14 6 0 2.580618 -0.258569 -0.790435 15 16 0 1.247706 -0.529990 -2.057491 16 7 0 2.410009 2.599162 -2.029142 17 6 0 1.964361 3.979894 -1.977558 18 6 0 0.590237 4.176589 -1.337528 19 8 0 -0.198138 5.017379 -1.708379 20 8 0 0.385560 3.325917 -0.322874 21 7 0 -3.614109 1.747412 2.058449 22 6 0 -4.230104 2.935166 2.608228 23 6 0 -5.636642 3.230496 2.097175 24 8 0 -6.398611 3.993250 2.642733 25 8 0 -5.931552 2.570521 0.953392 26 6 0 -2.645942 1.810528 1.117898 27 8 0 -2.109951 2.864560 0.764632 28 6 0 -2.258555 0.423287 0.529885 29 7 0 -3.363845 -0.160375 -0.230528 30 6 0 -1.015034 0.562727 -0.342485 31 16 0 -0.404909 -1.083649 -0.917508 32 6 0 -7.382018 -3.021591 -0.840084 33 6 0 -7.955360 -4.339243 -0.311224 34 8 0 -9.005762 -4.449038 0.281869 35 8 0 -7.143586 -5.391324 -0.573258 36 7 0 -8.351770 -1.931725 -0.805893 37 6 0 -6.118109 -2.645642 -0.034655 38 6 0 -5.444387 -1.389556 -0.594033 39 6 0 -4.402967 -0.820583 0.355016 40 8 0 -4.499939 -0.910123 1.582787 41 1 0 10.306229 -3.744035 1.091039 42 1 0 9.505953 -3.899390 -0.340001 43 1 0 9.587132 -1.557110 0.060817 44 1 0 8.887505 -0.503156 3.453829 45 1 0 7.356026 -2.744726 -0.555183 46 1 0 6.884876 -2.500532 1.112874 47 1 0 7.792283 -0.235761 -0.762422 48 1 0 7.015123 -0.028179 0.801014 49 1 0 5.282558 1.212219 -0.096102 50 1 0 3.904494 0.341074 -2.399580 51 1 0 2.999300 -1.233917 -0.543169 52 1 0 2.141201 0.194749 0.102000 53 1 0 1.795899 1.912041 -2.452289 54 1 0 1.924207 4.417396 -2.978981 55 1 0 2.706243 4.530529 -1.390492 56 1 0 -0.536426 3.411983 0.026694 57 1 0 -4.040565 0.833478 2.222173 58 1 0 -4.286494 2.878895 3.699262 59 1 0 -3.596845 3.788905 2.347830 60 1 0 -6.832736 2.852748 0.706061 61 1 0 -2.064044 -0.250479 1.372730 62 1 0 -3.342843 -0.068323 -1.237420 63 1 0 -0.226898 1.049122 0.230731 64 1 0 -1.222819 1.192740 -1.211252 65 1 0 -7.091119 -3.191083 -1.884728 66 1 0 -7.571232 -6.176562 -0.181219 67 1 0 -9.094694 -2.116409 -1.478303 68 1 0 -8.812467 -1.941888 0.104680 69 1 0 -5.420974 -3.489746 -0.035595 70 1 0 -6.394587 -2.459421 1.009388 71 1 0 -5.000453 -1.589620 -1.577806 72 1 0 -6.215322 -0.621524 -0.739356 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0944182 0.0251615 0.0220118 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4947.6282506247 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08826388 A.U. after 12 cycles Convg = 0.3654D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001154570 RMS 0.000224175 Step number 42 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 3.27D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00133 0.00158 0.00202 0.00235 0.00250 Eigenvalues --- 0.00287 0.00443 0.00465 0.00575 0.00675 Eigenvalues --- 0.00729 0.00879 0.01211 0.01338 0.01419 Eigenvalues --- 0.01431 0.01480 0.01544 0.01681 0.01814 Eigenvalues --- 0.01916 0.02003 0.02073 0.02142 0.02189 Eigenvalues --- 0.02227 0.02305 0.02340 0.02408 0.02687 Eigenvalues --- 0.02815 0.02840 0.02977 0.03119 0.03436 Eigenvalues --- 0.03511 0.03594 0.03709 0.03934 0.03970 Eigenvalues --- 0.03981 0.04066 0.04265 0.04294 0.04357 Eigenvalues --- 0.04522 0.04571 0.04654 0.04702 0.04747 Eigenvalues --- 0.04796 0.04966 0.05000 0.05183 0.05289 Eigenvalues --- 0.05332 0.05389 0.05413 0.05477 0.05530 Eigenvalues --- 0.05556 0.05581 0.05724 0.05784 0.06491 Eigenvalues --- 0.06642 0.07034 0.07098 0.07228 0.07454 Eigenvalues --- 0.07859 0.08104 0.08543 0.08874 0.09606 Eigenvalues --- 0.09688 0.10581 0.10703 0.11252 0.11335 Eigenvalues --- 0.12056 0.12284 0.12806 0.12901 0.12929 Eigenvalues --- 0.13721 0.14004 0.14278 0.15311 0.15495 Eigenvalues --- 0.15704 0.15838 0.15996 0.16000 0.16013 Eigenvalues --- 0.16017 0.16038 0.16062 0.16238 0.16750 Eigenvalues --- 0.17361 0.17746 0.18503 0.18666 0.18880 Eigenvalues --- 0.19513 0.19690 0.20216 0.21245 0.21814 Eigenvalues --- 0.21872 0.22068 0.22077 0.22235 0.22622 Eigenvalues --- 0.22839 0.23357 0.23489 0.23698 0.24116 Eigenvalues --- 0.24757 0.24843 0.24971 0.24989 0.25006 Eigenvalues --- 0.25026 0.25053 0.25097 0.25160 0.25193 Eigenvalues --- 0.25408 0.25695 0.25904 0.26274 0.26881 Eigenvalues --- 0.26989 0.27134 0.27231 0.27646 0.27839 Eigenvalues --- 0.27994 0.28571 0.31435 0.33450 0.34131 Eigenvalues --- 0.34180 0.34212 0.34229 0.34258 0.34293 Eigenvalues --- 0.34304 0.34309 0.34336 0.34373 0.34407 Eigenvalues --- 0.34428 0.34455 0.34461 0.34475 0.34508 Eigenvalues --- 0.34536 0.34665 0.34838 0.35352 0.35362 Eigenvalues --- 0.35632 0.36121 0.37169 0.37593 0.38225 Eigenvalues --- 0.38296 0.38542 0.38674 0.40319 0.43318 Eigenvalues --- 0.43928 0.43938 0.44005 0.44074 0.45204 Eigenvalues --- 0.46610 0.47269 0.51566 0.60214 0.60887 Eigenvalues --- 0.61213 0.62375 0.64310 0.65877 0.66648 Eigenvalues --- 0.66948 0.70902 0.74899 0.76678 0.76917 Eigenvalues --- 0.78017 0.81094 0.90661 0.91382 0.92291 Eigenvalues --- 0.92971 0.93399 0.93680 0.94134 0.94262 Eigenvalues --- 0.94400 0.95856 1.01072 1.21132 4.68391 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.297 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.71714 0.35593 -0.02586 0.02485 0.01629 DIIS coeff's: -0.16378 -0.26634 0.34178 Cosine: 0.773 > 0.500 Length: 1.027 GDIIS step was calculated using 8 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03106147 RMS(Int)= 0.00016138 Iteration 2 RMS(Cart)= 0.00033675 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000498 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76434 -0.00033 0.00022 -0.00039 -0.00017 2.76417 R2 1.92360 0.00004 0.00004 0.00008 0.00012 1.92371 R3 1.92232 -0.00007 0.00002 -0.00001 0.00001 1.92232 R4 2.88531 -0.00021 0.00001 -0.00018 -0.00017 2.88513 R5 2.90911 0.00037 0.00134 -0.00023 0.00111 2.91022 R6 2.09871 0.00019 -0.00016 0.00026 0.00010 2.09882 R7 2.29009 -0.00003 0.00010 -0.00021 -0.00011 2.28998 R8 2.55901 -0.00002 0.00011 0.00004 0.00015 2.55916 R9 1.84523 -0.00005 -0.00023 0.00015 -0.00008 1.84515 R10 2.89455 0.00021 0.00103 0.00024 0.00127 2.89582 R11 2.06934 -0.00004 -0.00001 0.00001 -0.00000 2.06933 R12 2.07020 0.00003 -0.00023 0.00018 -0.00006 2.07014 R13 2.88801 -0.00029 -0.00023 -0.00037 -0.00061 2.88740 R14 2.08036 0.00002 -0.00045 0.00019 -0.00026 2.08009 R15 2.06680 -0.00002 0.00019 -0.00036 -0.00017 2.06663 R16 2.32137 0.00008 0.00005 0.00004 0.00009 2.32146 R17 2.57897 0.00018 -0.00002 0.00002 -0.00000 2.57896 R18 2.73933 -0.00063 0.00044 -0.00090 -0.00047 2.73886 R19 1.91876 -0.00009 0.00011 -0.00016 -0.00005 1.91871 R20 2.92776 -0.00017 0.00027 -0.00085 -0.00058 2.92718 R21 2.93206 0.00065 -0.00041 0.00086 0.00046 2.93252 R22 2.07648 0.00009 -0.00001 0.00011 0.00010 2.07659 R23 2.32132 0.00038 0.00025 -0.00005 0.00020 2.32152 R24 2.56652 -0.00033 -0.00027 -0.00008 -0.00035 2.56617 R25 3.51294 -0.00006 0.00048 -0.00064 -0.00015 3.51278 R26 2.05949 -0.00006 -0.00010 0.00002 -0.00008 2.05941 R27 2.06579 -0.00005 -0.00007 0.00000 -0.00007 2.06573 R28 3.93555 0.00011 -0.00009 -0.00012 -0.00021 3.93534 R29 2.74348 0.00018 -0.00015 -0.00010 -0.00025 2.74323 R30 1.91630 0.00004 -0.00009 0.00008 -0.00002 1.91628 R31 2.88859 0.00002 -0.00006 0.00035 0.00029 2.88888 R32 2.06653 -0.00000 0.00014 -0.00011 0.00003 2.06656 R33 2.06857 -0.00007 -0.00013 -0.00003 -0.00016 2.06841 R34 2.28805 -0.00006 -0.00008 0.00009 0.00001 2.28805 R35 2.53185 0.00101 -0.00007 0.00007 -0.00000 2.53185 R36 1.87041 0.00011 -0.00003 -0.00023 -0.00027 1.87014 R37 2.73356 -0.00036 -0.00013 -0.00030 -0.00043 2.73313 R38 2.55356 -0.00026 -0.00016 0.00002 -0.00014 2.55342 R39 1.93080 0.00022 -0.00012 0.00025 0.00013 1.93093 R40 2.88252 -0.00009 -0.00005 -0.00005 -0.00009 2.88243 R41 2.06724 0.00007 -0.00002 0.00017 0.00015 2.06739 R42 2.06810 0.00001 -0.00003 -0.00008 -0.00011 2.06799 R43 2.28338 -0.00002 -0.00001 -0.00002 -0.00003 2.28335 R44 2.55692 0.00002 -0.00001 0.00004 0.00003 2.55695 R45 1.84474 0.00007 -0.00011 0.00011 0.00000 1.84474 R46 2.33216 0.00009 -0.00010 0.00002 -0.00008 2.33208 R47 2.93989 0.00018 0.00033 0.00001 0.00034 2.94022 R48 2.76479 0.00031 0.00009 0.00006 0.00015 2.76494 R49 2.88257 -0.00001 0.00014 -0.00021 -0.00007 2.88250 R50 2.07197 0.00001 0.00003 0.00004 0.00007 2.07204 R51 2.57621 -0.00003 -0.00004 -0.00001 -0.00005 2.57617 R52 1.91110 0.00004 -0.00007 0.00005 -0.00002 1.91108 R53 3.49137 0.00006 -0.00008 0.00018 0.00009 3.49147 R54 2.05825 -0.00003 -0.00005 -0.00002 -0.00008 2.05818 R55 2.06564 0.00006 0.00005 -0.00011 -0.00006 2.06558 R56 2.89358 -0.00001 0.00002 -0.00047 -0.00045 2.89313 R57 2.75757 -0.00001 0.00022 0.00029 0.00051 2.75808 R58 2.91993 0.00012 -0.00035 0.00095 0.00060 2.92053 R59 2.07408 0.00008 0.00002 -0.00027 -0.00025 2.07383 R60 2.28895 -0.00004 0.00004 0.00007 0.00011 2.28906 R61 2.55952 -0.00027 0.00014 -0.00059 -0.00045 2.55907 R62 1.84495 0.00002 -0.00010 0.00014 0.00004 1.84499 R63 1.92546 -0.00001 -0.00005 -0.00000 -0.00005 1.92541 R64 1.92853 0.00014 -0.00008 0.00026 0.00018 1.92871 R65 2.89354 0.00004 -0.00009 0.00015 0.00006 2.89360 R66 2.06881 0.00002 0.00006 0.00017 0.00023 2.06903 R67 2.07108 0.00002 0.00002 -0.00011 -0.00009 2.07099 R68 2.87150 -0.00011 -0.00014 -0.00003 -0.00016 2.87134 R69 2.07433 -0.00005 0.00001 -0.00005 -0.00004 2.07429 R70 2.07468 -0.00003 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0.00462 3.03853 D117 0.93418 -0.00001 0.00397 0.00038 0.00435 0.93853 D118 -1.12504 -0.00007 0.00400 0.00004 0.00404 -1.12100 D119 -1.09614 0.00014 0.00341 0.00124 0.00465 -1.09149 D120 3.08732 0.00014 0.00389 0.00049 0.00437 3.09170 D121 1.02811 0.00008 0.00391 0.00016 0.00407 1.03217 D122 0.96618 -0.00002 0.00345 0.00117 0.00462 0.97079 D123 -1.13355 -0.00001 0.00392 0.00042 0.00434 -1.12921 D124 3.09042 -0.00007 0.00395 0.00009 0.00404 3.09446 D125 -3.11708 0.00000 0.00148 0.00331 0.00478 -3.11230 D126 0.05935 -0.00025 0.00040 0.00016 0.00056 0.05992 D127 0.01808 -0.00013 -0.00047 -0.00510 -0.00557 0.01251 D128 -3.08867 -0.00038 -0.00155 -0.00824 -0.00979 -3.09846 D129 3.13674 0.00007 0.00112 -0.00067 0.00045 3.13719 D130 -1.04240 0.00002 0.00057 -0.00007 0.00050 -1.04190 D131 0.99822 0.00005 0.00066 -0.00026 0.00040 0.99863 D132 -0.20726 -0.00030 0.00821 -0.02823 -0.02002 -0.22728 D133 2.94187 -0.00007 0.00938 -0.01806 -0.00869 2.93318 D134 1.94747 -0.00008 0.00856 -0.02979 -0.02122 1.92625 D135 -1.18659 0.00015 0.00973 -0.01963 -0.00989 -1.19647 D136 -2.28453 -0.00026 0.00865 -0.03047 -0.02182 -2.30635 D137 0.86460 -0.00003 0.00982 -0.02030 -0.01049 0.85411 D138 -1.18186 0.00006 0.00353 -0.01604 -0.01251 -1.19437 D139 0.80584 0.00003 0.00321 -0.01461 -0.01140 0.79444 D140 2.95492 0.00012 0.00310 -0.01241 -0.00930 2.94562 D141 -1.34057 0.00009 0.00278 -0.01098 -0.00820 -1.34876 D142 0.88395 -0.00002 0.00313 -0.01470 -0.01158 0.87237 D143 2.87164 -0.00005 0.00280 -0.01327 -0.01047 2.86117 D144 3.06575 -0.00008 -0.00361 -0.00642 -0.01004 3.05571 D145 0.92237 -0.00003 -0.00337 -0.00577 -0.00914 0.91323 D146 -1.11832 0.00002 -0.00308 -0.00579 -0.00887 -1.12719 D147 -1.04002 -0.00027 -0.00343 -0.00937 -0.01280 -1.05282 D148 3.09978 -0.00021 -0.00319 -0.00871 -0.01190 3.08788 D149 1.05909 -0.00016 -0.00290 -0.00874 -0.01163 1.04747 D150 1.02895 0.00000 -0.00359 -0.00592 -0.00951 1.01944 D151 -1.11444 0.00006 -0.00335 -0.00527 -0.00861 -1.12305 D152 3.12806 0.00011 -0.00305 -0.00529 -0.00834 3.11972 D153 3.11318 -0.00003 -0.00074 -0.00675 -0.00750 3.10568 D154 -0.02105 0.00020 0.00040 0.00320 0.00360 -0.01744 D155 2.91150 0.00008 0.00022 0.00428 0.00450 2.91599 D156 -1.20333 0.00008 -0.00045 0.00502 0.00458 -1.19876 D157 0.84049 0.00005 -0.00077 0.00508 0.00431 0.84480 D158 -1.23999 0.00001 0.00019 0.00331 0.00350 -1.23649 D159 0.92836 0.00002 -0.00047 0.00405 0.00358 0.93194 D160 2.97219 -0.00002 -0.00080 0.00411 0.00331 2.97550 D161 0.80500 -0.00005 -0.00020 0.00374 0.00354 0.80854 D162 2.97336 -0.00004 -0.00086 0.00449 0.00362 2.97698 D163 -1.26601 -0.00008 -0.00119 0.00454 0.00336 -1.26265 D164 2.62500 -0.00020 -0.00414 -0.00047 -0.00461 2.62039 D165 -0.55190 0.00008 -0.00304 0.00272 -0.00031 -0.55222 D166 0.45368 -0.00019 -0.00342 -0.00131 -0.00473 0.44895 D167 -2.72323 0.00008 -0.00231 0.00188 -0.00043 -2.72366 D168 -1.58023 -0.00016 -0.00334 -0.00137 -0.00470 -1.58493 D169 1.52605 0.00012 -0.00223 0.00182 -0.00041 1.52564 Item Value Threshold Converged? Maximum Force 0.001155 0.002500 YES RMS Force 0.000224 0.001667 YES Maximum Displacement 0.142495 0.010000 NO RMS Displacement 0.031008 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.348761 -3.661806 0.645389 2 6 0 8.960654 -2.253796 0.725848 3 6 0 9.306280 -1.782635 2.136346 4 8 0 10.207989 -2.240517 2.803984 5 8 0 8.538122 -0.756630 2.573650 6 6 0 7.483759 -2.101804 0.316763 7 6 0 7.060389 -0.688772 -0.098386 8 6 0 5.715108 -0.695027 -0.822818 9 8 0 5.352789 -1.609736 -1.558454 10 7 0 4.937485 0.404869 -0.603691 11 6 0 3.721655 0.641506 -1.356259 12 6 0 3.442842 2.162198 -1.260605 13 8 0 4.149504 2.885458 -0.562948 14 6 0 2.577860 -0.244411 -0.794984 15 16 0 1.242646 -0.510240 -2.060684 16 7 0 2.415362 2.626296 -2.017538 17 6 0 1.974622 4.008031 -1.955442 18 6 0 0.601263 4.206519 -1.313963 19 8 0 -0.178405 5.060610 -1.672640 20 8 0 0.383156 3.337193 -0.318093 21 7 0 -3.622198 1.756532 2.060173 22 6 0 -4.242789 2.943366 2.606158 23 6 0 -5.643832 3.241629 2.082030 24 8 0 -6.402718 4.017943 2.612512 25 8 0 -5.937718 2.567219 0.946413 26 6 0 -2.651903 1.821252 1.122034 27 8 0 -2.119910 2.876855 0.767557 28 6 0 -2.261133 0.434742 0.534060 29 7 0 -3.364897 -0.152436 -0.226013 30 6 0 -1.018812 0.577612 -0.339400 31 16 0 -0.409085 -1.066667 -0.920968 32 6 0 -7.355112 -3.050457 -0.842958 33 6 0 -7.903704 -4.381793 -0.322871 34 8 0 -8.941531 -4.510798 0.288331 35 8 0 -7.079413 -5.419043 -0.603080 36 7 0 -8.345893 -1.979693 -0.798275 37 6 0 -6.097753 -2.659813 -0.033674 38 6 0 -5.436434 -1.396019 -0.590571 39 6 0 -4.400112 -0.819076 0.359107 40 8 0 -4.496035 -0.912118 1.586792 41 1 0 10.250645 -3.788396 1.100222 42 1 0 9.446617 -3.935412 -0.329476 43 1 0 9.564577 -1.593746 0.067711 44 1 0 8.880525 -0.525913 3.458472 45 1 0 7.311205 -2.763277 -0.538690 46 1 0 6.843825 -2.475040 1.123755 47 1 0 7.797255 -0.271981 -0.801904 48 1 0 7.030926 -0.011631 0.759868 49 1 0 5.284750 1.216020 -0.101346 50 1 0 3.895780 0.365450 -2.405551 51 1 0 2.997374 -1.220830 -0.553614 52 1 0 2.140757 0.204650 0.100689 53 1 0 1.801925 1.946067 -2.452607 54 1 0 1.935586 4.452205 -2.953987 55 1 0 2.718497 4.552626 -1.365431 56 1 0 -0.539542 3.427054 0.028223 57 1 0 -4.048378 0.842000 2.221694 58 1 0 -4.310071 2.884413 3.696512 59 1 0 -3.606832 3.797794 2.355009 60 1 0 -6.835550 2.852346 0.690375 61 1 0 -2.064156 -0.238250 1.376997 62 1 0 -3.341102 -0.065634 -1.233298 63 1 0 -0.230238 1.062438 0.234464 64 1 0 -1.227611 1.210082 -1.206096 65 1 0 -7.061262 -3.207060 -1.888650 66 1 0 -7.488455 -6.213303 -0.209322 67 1 0 -9.080407 -2.167518 -1.478960 68 1 0 -8.811643 -2.013166 0.109269 69 1 0 -5.390928 -3.495978 -0.033769 70 1 0 -6.379003 -2.477940 1.009811 71 1 0 -4.991138 -1.589520 -1.575021 72 1 0 -6.214994 -0.635404 -0.733897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0934621 0.0252955 0.0220548 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4947.2799282350 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08830946 A.U. after 10 cycles Convg = 0.7315D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001171473 RMS 0.000199934 Step number 43 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.34D+00 RLast= 1.46D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00163 0.00204 0.00235 0.00254 Eigenvalues --- 0.00291 0.00439 0.00465 0.00555 0.00655 Eigenvalues --- 0.00728 0.00862 0.01097 0.01339 0.01420 Eigenvalues --- 0.01430 0.01480 0.01530 0.01675 0.01814 Eigenvalues --- 0.01936 0.02006 0.02122 0.02130 0.02186 Eigenvalues --- 0.02248 0.02338 0.02365 0.02491 0.02722 Eigenvalues --- 0.02821 0.02935 0.03036 0.03153 0.03460 Eigenvalues --- 0.03547 0.03606 0.03814 0.03953 0.03978 Eigenvalues --- 0.04007 0.04069 0.04262 0.04299 0.04352 Eigenvalues --- 0.04535 0.04583 0.04653 0.04704 0.04752 Eigenvalues --- 0.04797 0.04937 0.04982 0.05177 0.05273 Eigenvalues --- 0.05354 0.05389 0.05433 0.05494 0.05532 Eigenvalues --- 0.05568 0.05623 0.05738 0.05791 0.06257 Eigenvalues --- 0.06590 0.07002 0.07098 0.07180 0.07376 Eigenvalues --- 0.07837 0.08103 0.08487 0.08851 0.09607 Eigenvalues --- 0.09657 0.10600 0.10696 0.11252 0.11339 Eigenvalues --- 0.12059 0.12354 0.12807 0.12889 0.12929 Eigenvalues --- 0.13725 0.14003 0.14269 0.15344 0.15494 Eigenvalues --- 0.15721 0.15851 0.15981 0.15999 0.16013 Eigenvalues --- 0.16015 0.16040 0.16059 0.16241 0.16750 Eigenvalues --- 0.17362 0.17513 0.18607 0.18707 0.18841 Eigenvalues --- 0.19495 0.19709 0.20326 0.21123 0.21814 Eigenvalues --- 0.21874 0.22074 0.22130 0.22280 0.22625 Eigenvalues --- 0.22861 0.23358 0.23484 0.23702 0.24087 Eigenvalues --- 0.24715 0.24837 0.24953 0.24977 0.25008 Eigenvalues --- 0.25023 0.25059 0.25099 0.25130 0.25195 Eigenvalues --- 0.25378 0.25556 0.25903 0.26439 0.26837 Eigenvalues --- 0.26983 0.27138 0.27244 0.27431 0.27838 Eigenvalues --- 0.27915 0.28594 0.31954 0.33321 0.34131 Eigenvalues --- 0.34178 0.34213 0.34229 0.34258 0.34293 Eigenvalues --- 0.34304 0.34309 0.34339 0.34379 0.34388 Eigenvalues --- 0.34427 0.34456 0.34461 0.34481 0.34501 Eigenvalues --- 0.34536 0.34662 0.34847 0.35295 0.35355 Eigenvalues --- 0.35711 0.36148 0.37161 0.37699 0.38180 Eigenvalues --- 0.38305 0.38535 0.38665 0.40500 0.43379 Eigenvalues --- 0.43928 0.43944 0.44006 0.44077 0.45160 Eigenvalues --- 0.46578 0.47266 0.50653 0.60254 0.60891 Eigenvalues --- 0.61214 0.62384 0.64306 0.65848 0.66638 Eigenvalues --- 0.66878 0.70869 0.75038 0.76674 0.76917 Eigenvalues --- 0.79007 0.80995 0.89992 0.91448 0.92294 Eigenvalues --- 0.92952 0.93403 0.93637 0.94148 0.94256 Eigenvalues --- 0.94422 0.95783 1.01146 1.20660 4.79175 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.202 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.39363 -0.20075 -0.27036 -0.01923 -0.01887 DIIS coeff's: 0.14083 -0.01762 -0.24006 0.23244 Cosine: 0.872 > 0.500 Length: 1.041 GDIIS step was calculated using 9 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03250854 RMS(Int)= 0.00015250 Iteration 2 RMS(Cart)= 0.00034313 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76417 -0.00016 -0.00004 -0.00001 -0.00005 2.76411 R2 1.92371 -0.00003 0.00005 -0.00006 -0.00001 1.92371 R3 1.92232 -0.00004 0.00004 -0.00003 0.00000 1.92232 R4 2.88513 -0.00029 0.00004 0.00024 0.00028 2.88542 R5 2.91022 -0.00006 -0.00076 0.00064 -0.00013 2.91009 R6 2.09882 0.00013 0.00003 0.00016 0.00019 2.09900 R7 2.28998 0.00008 -0.00009 0.00001 -0.00008 2.28990 R8 2.55916 -0.00005 -0.00009 0.00010 0.00001 2.55917 R9 1.84515 -0.00001 0.00008 -0.00001 0.00007 1.84522 R10 2.89582 -0.00008 0.00025 0.00096 0.00121 2.89702 R11 2.06933 -0.00005 0.00008 0.00010 0.00017 2.06951 R12 2.07014 0.00004 -0.00000 0.00018 0.00018 2.07032 R13 2.88740 -0.00021 -0.00018 -0.00075 -0.00093 2.88647 R14 2.08009 0.00003 0.00000 0.00000 0.00000 2.08010 R15 2.06663 0.00017 -0.00009 -0.00038 -0.00047 2.06616 R16 2.32146 0.00006 0.00001 0.00011 0.00011 2.32158 R17 2.57896 0.00004 0.00005 0.00009 0.00014 2.57910 R18 2.73886 -0.00036 -0.00029 -0.00079 -0.00108 2.73778 R19 1.91871 -0.00007 -0.00002 -0.00013 -0.00015 1.91856 R20 2.92718 -0.00012 -0.00006 -0.00079 -0.00085 2.92633 R21 2.93252 0.00038 0.00010 0.00120 0.00130 2.93382 R22 2.07659 0.00002 0.00003 0.00002 0.00006 2.07664 R23 2.32152 0.00028 -0.00001 0.00036 0.00034 2.32186 R24 2.56617 -0.00015 -0.00007 -0.00040 -0.00047 2.56570 R25 3.51278 -0.00016 -0.00021 -0.00072 -0.00093 3.51185 R26 2.05941 -0.00004 0.00004 -0.00009 -0.00005 2.05935 R27 2.06573 -0.00004 0.00003 -0.00009 -0.00005 2.06568 R28 3.93534 -0.00010 0.00009 -0.00051 -0.00042 3.93492 R29 2.74323 0.00019 -0.00004 0.00012 0.00009 2.74331 R30 1.91628 -0.00001 0.00001 -0.00010 -0.00009 1.91619 R31 2.88888 0.00016 0.00018 0.00025 0.00043 2.88931 R32 2.06656 -0.00002 -0.00004 -0.00004 -0.00009 2.06647 R33 2.06841 -0.00003 -0.00003 -0.00016 -0.00019 2.06822 R34 2.28805 -0.00012 0.00007 -0.00012 -0.00004 2.28801 R35 2.53185 0.00117 -0.00009 0.00120 0.00111 2.53296 R36 1.87014 0.00019 -0.00019 0.00013 -0.00006 1.87008 R37 2.73313 -0.00025 -0.00006 -0.00045 -0.00051 2.73262 R38 2.55342 0.00000 -0.00003 0.00015 0.00012 2.55353 R39 1.93093 0.00015 0.00006 0.00031 0.00037 1.93130 R40 2.88243 -0.00001 -0.00000 -0.00025 -0.00025 2.88219 R41 2.06739 0.00006 0.00011 0.00005 0.00016 2.06755 R42 2.06799 -0.00002 -0.00007 -0.00001 -0.00007 2.06792 R43 2.28335 -0.00000 -0.00003 0.00002 -0.00002 2.28334 R44 2.55695 -0.00004 -0.00003 -0.00002 -0.00005 2.55690 R45 1.84474 0.00008 0.00005 0.00009 0.00014 1.84488 R46 2.33208 0.00022 -0.00009 0.00005 -0.00004 2.33205 R47 2.94022 -0.00011 0.00020 -0.00034 -0.00014 2.94008 R48 2.76494 0.00016 0.00014 0.00044 0.00058 2.76552 R49 2.88250 -0.00020 0.00006 -0.00033 -0.00027 2.88223 R50 2.07204 0.00001 0.00005 0.00002 0.00006 2.07211 R51 2.57617 -0.00017 0.00011 -0.00028 -0.00016 2.57600 R52 1.91108 0.00003 0.00002 0.00001 0.00003 1.91111 R53 3.49147 -0.00001 0.00012 0.00032 0.00044 3.49191 R54 2.05818 -0.00000 -0.00011 -0.00002 -0.00014 2.05804 R55 2.06558 0.00006 -0.00002 0.00020 0.00018 2.06576 R56 2.89313 0.00019 -0.00011 0.00017 0.00006 2.89319 R57 2.75808 -0.00019 0.00018 -0.00024 -0.00006 2.75802 R58 2.92053 -0.00015 0.00006 -0.00008 -0.00003 2.92050 R59 2.07383 0.00011 -0.00012 0.00001 -0.00011 2.07372 R60 2.28906 -0.00002 0.00010 0.00004 0.00015 2.28921 R61 2.55907 -0.00014 -0.00038 -0.00045 -0.00083 2.55824 R62 1.84499 0.00002 0.00008 0.00005 0.00012 1.84511 R63 1.92541 -0.00002 -0.00009 0.00001 -0.00008 1.92533 R64 1.92871 0.00002 0.00001 0.00010 0.00011 1.92882 R65 2.89360 -0.00006 -0.00008 -0.00006 -0.00014 2.89345 R66 2.06903 -0.00001 0.00011 0.00011 0.00022 2.06925 R67 2.07099 -0.00001 -0.00009 -0.00008 -0.00017 2.07082 R68 2.87134 -0.00002 -0.00001 -0.00012 -0.00013 2.87121 R69 2.07429 -0.00003 -0.00004 -0.00008 -0.00012 2.07417 R70 2.07460 0.00005 0.00000 0.00011 0.00012 2.07472 R71 2.33369 0.00022 0.00000 0.00022 0.00023 2.33392 A1 1.90731 0.00004 -0.00013 0.00046 0.00033 1.90763 A2 1.91468 0.00003 -0.00031 0.00066 0.00035 1.91502 A3 1.88547 0.00002 -0.00025 0.00033 0.00008 1.88556 A4 1.86274 0.00044 -0.00070 -0.00093 -0.00162 1.86112 A5 1.91224 0.00027 0.00019 -0.00022 -0.00003 1.91221 A6 1.97707 -0.00011 -0.00004 0.00024 0.00020 1.97727 A7 2.01756 -0.00088 -0.00006 0.00061 0.00054 2.01811 A8 1.81414 0.00002 0.00031 0.00014 0.00045 1.81459 A9 1.88116 0.00022 0.00029 0.00021 0.00049 1.88166 A10 2.16620 0.00034 -0.00043 -0.00058 -0.00102 2.16518 A11 1.98638 -0.00083 0.00049 0.00007 0.00055 1.98693 A12 2.12990 0.00048 -0.00007 0.00051 0.00043 2.13034 A13 1.84703 -0.00002 0.00007 -0.00085 -0.00079 1.84624 A14 2.01299 -0.00066 -0.00109 0.00117 0.00008 2.01307 A15 1.87446 0.00022 0.00050 -0.00053 -0.00003 1.87443 A16 1.90806 0.00033 0.00025 0.00009 0.00035 1.90841 A17 1.87741 0.00035 -0.00047 -0.00094 -0.00141 1.87600 A18 1.93088 -0.00007 0.00034 0.00040 0.00075 1.93162 A19 1.85212 -0.00013 0.00059 -0.00037 0.00022 1.85234 A20 1.94757 -0.00001 -0.00031 -0.00086 -0.00118 1.94639 A21 1.91490 -0.00016 -0.00024 -0.00197 -0.00222 1.91268 A22 1.94527 -0.00007 -0.00032 0.00111 0.00079 1.94606 A23 1.86285 0.00003 -0.00052 -0.00140 -0.00192 1.86093 A24 1.92933 0.00013 0.00073 0.00199 0.00272 1.93205 A25 1.85998 0.00008 0.00068 0.00107 0.00175 1.86173 A26 2.14914 -0.00051 -0.00018 -0.00179 -0.00196 2.14718 A27 2.00673 0.00040 0.00016 0.00151 0.00167 2.00840 A28 2.12727 0.00011 -0.00001 0.00032 0.00032 2.12759 A29 2.12494 0.00008 -0.00018 0.00018 0.00001 2.12494 A30 2.12754 0.00004 0.00039 0.00026 0.00065 2.12819 A31 1.99696 -0.00011 -0.00012 -0.00035 -0.00047 1.99649 A32 1.85378 -0.00002 0.00013 0.00040 0.00053 1.85431 A33 1.91484 0.00013 -0.00022 0.00120 0.00099 1.91583 A34 1.89850 -0.00007 -0.00019 -0.00030 -0.00049 1.89801 A35 1.98827 -0.00013 -0.00056 -0.00095 -0.00151 1.98676 A36 1.91146 0.00009 0.00109 0.00083 0.00192 1.91338 A37 1.89520 0.00000 -0.00025 -0.00112 -0.00136 1.89384 A38 2.10541 -0.00006 -0.00019 -0.00022 -0.00042 2.10499 A39 2.02338 0.00004 0.00064 0.00030 0.00093 2.02430 A40 2.15385 0.00002 -0.00051 0.00014 -0.00039 2.15346 A41 1.94421 0.00019 -0.00065 -0.00049 -0.00114 1.94307 A42 1.88375 -0.00002 -0.00011 -0.00048 -0.00058 1.88317 A43 1.93538 -0.00008 0.00011 0.00015 0.00027 1.93564 A44 1.87463 0.00002 0.00016 0.00063 0.00080 1.87543 A45 1.90649 -0.00009 0.00044 0.00033 0.00077 1.90726 A46 1.91826 -0.00001 0.00003 -0.00015 -0.00012 1.91815 A47 1.80830 -0.00038 0.00048 -0.00026 0.00022 1.80852 A48 2.13079 0.00018 -0.00032 0.00095 0.00060 2.13139 A49 2.05738 -0.00009 0.00055 0.00108 0.00161 2.05899 A50 2.06369 -0.00005 -0.00029 -0.00039 -0.00071 2.06299 A51 1.99796 0.00048 0.00009 0.00154 0.00164 1.99959 A52 1.93733 -0.00007 -0.00036 -0.00070 -0.00106 1.93627 A53 1.86534 -0.00021 0.00050 -0.00008 0.00042 1.86576 A54 1.87376 -0.00034 -0.00003 -0.00164 -0.00167 1.87209 A55 1.89626 0.00009 -0.00023 0.00116 0.00093 1.89719 A56 1.89059 0.00003 0.00003 -0.00030 -0.00027 1.89032 A57 2.14811 -0.00035 -0.00027 -0.00098 -0.00126 2.14685 A58 1.95401 0.00080 0.00021 0.00248 0.00268 1.95669 A59 2.18104 -0.00045 0.00010 -0.00153 -0.00145 2.17959 A60 1.93154 -0.00070 -0.00044 -0.00364 -0.00408 1.92746 A61 2.13048 0.00000 -0.00018 -0.00030 -0.00050 2.12998 A62 2.08956 0.00001 -0.00003 -0.00047 -0.00053 2.08904 A63 2.03994 -0.00004 0.00027 -0.00084 -0.00060 2.03934 A64 2.00961 0.00038 0.00032 0.00117 0.00149 2.01110 A65 1.93736 -0.00006 -0.00020 0.00018 -0.00002 1.93734 A66 1.88043 0.00002 0.00045 0.00070 0.00115 1.88158 A67 1.87184 -0.00011 -0.00012 -0.00050 -0.00062 1.87122 A68 1.87785 -0.00019 -0.00015 -0.00064 -0.00079 1.87706 A69 1.88236 -0.00007 -0.00034 -0.00108 -0.00143 1.88093 A70 2.15515 -0.00046 -0.00061 -0.00112 -0.00173 2.15343 A71 1.97190 0.00047 0.00036 0.00115 0.00151 1.97341 A72 2.15591 -0.00000 0.00024 0.00002 0.00026 2.15616 A73 1.84867 -0.00007 -0.00009 -0.00002 -0.00011 1.84856 A74 2.15311 0.00013 -0.00045 0.00028 -0.00016 2.15295 A75 1.98236 0.00024 0.00015 0.00026 0.00041 1.98277 A76 2.14770 -0.00036 0.00029 -0.00056 -0.00026 2.14744 A77 1.94386 0.00017 0.00052 -0.00037 0.00015 1.94400 A78 1.91504 -0.00056 0.00016 -0.00045 -0.00029 1.91475 A79 1.87712 0.00022 -0.00049 0.00082 0.00033 1.87746 A80 1.93320 0.00029 -0.00046 0.00012 -0.00034 1.93286 A81 1.86352 -0.00016 0.00010 0.00005 0.00015 1.86368 A82 1.92986 0.00006 0.00016 -0.00013 0.00003 1.92989 A83 2.14854 0.00001 0.00016 0.00000 0.00024 2.14878 A84 2.05468 -0.00003 -0.00024 -0.00018 -0.00035 2.05433 A85 2.07985 0.00002 -0.00025 0.00011 -0.00007 2.07978 A86 1.94514 0.00056 0.00033 -0.00061 -0.00027 1.94487 A87 1.90675 -0.00016 -0.00016 0.00015 -0.00000 1.90674 A88 1.93121 -0.00009 0.00022 0.00053 0.00076 1.93197 A89 1.89977 -0.00019 -0.00028 -0.00074 -0.00102 1.89875 A90 1.90541 -0.00020 -0.00018 0.00053 0.00036 1.90577 A91 1.87393 0.00005 0.00003 0.00013 0.00016 1.87409 A92 1.76830 -0.00114 0.00003 -0.00045 -0.00042 1.76788 A93 1.96528 0.00003 -0.00039 -0.00010 -0.00048 1.96480 A94 1.91075 -0.00005 -0.00120 -0.00177 -0.00297 1.90778 A95 1.87083 0.00003 0.00074 0.00081 0.00155 1.87238 A96 1.92924 -0.00001 0.00021 0.00001 0.00023 1.92947 A97 1.89192 0.00001 0.00072 0.00122 0.00194 1.89386 A98 1.89356 -0.00003 -0.00005 -0.00012 -0.00017 1.89339 A99 2.17855 0.00012 -0.00049 -0.00001 -0.00050 2.17805 A100 1.95807 -0.00004 0.00029 -0.00000 0.00029 1.95836 A101 2.14640 -0.00008 0.00018 0.00004 0.00023 2.14663 A102 1.85943 0.00002 0.00007 0.00039 0.00046 1.85989 A103 1.91100 0.00003 -0.00000 0.00022 0.00022 1.91123 A104 1.88909 -0.00009 -0.00038 -0.00088 -0.00126 1.88783 A105 1.83281 -0.00001 0.00058 0.00039 0.00097 1.83378 A106 1.94932 -0.00002 -0.00016 0.00004 -0.00012 1.94920 A107 1.90936 0.00001 -0.00002 -0.00006 -0.00008 1.90928 A108 1.90895 0.00003 -0.00023 0.00017 -0.00007 1.90889 A109 1.92994 0.00000 0.00020 -0.00026 -0.00006 1.92988 A110 1.89669 -0.00002 -0.00002 -0.00014 -0.00016 1.89653 A111 1.86763 0.00000 0.00024 0.00027 0.00052 1.86815 A112 1.96128 -0.00008 -0.00025 -0.00036 -0.00061 1.96068 A113 1.93466 0.00000 0.00014 0.00003 0.00017 1.93483 A114 1.88917 0.00004 -0.00022 0.00002 -0.00020 1.88897 A115 1.92922 0.00005 0.00024 0.00021 0.00045 1.92968 A116 1.87781 0.00002 0.00007 0.00017 0.00024 1.87805 A117 1.86789 -0.00003 0.00003 -0.00006 -0.00003 1.86786 A118 2.02121 0.00011 0.00003 0.00054 0.00057 2.02178 A119 2.12060 0.00005 0.00010 -0.00003 0.00007 2.12067 A120 2.14095 -0.00016 -0.00014 -0.00051 -0.00065 2.14031 D1 -0.73599 -0.00022 -0.00328 0.00096 -0.00232 -0.73830 D2 -2.93237 0.00041 -0.00287 0.00096 -0.00191 -2.93428 D3 1.24980 0.00002 -0.00335 0.00069 -0.00265 1.24715 D4 -2.80011 -0.00029 -0.00272 -0.00011 -0.00282 -2.80293 D5 1.28669 0.00034 -0.00230 -0.00011 -0.00241 1.28427 D6 -0.81432 -0.00006 -0.00278 -0.00038 -0.00316 -0.81748 D7 0.50932 -0.00002 0.00813 -0.00245 0.00568 0.51499 D8 -2.67204 -0.00027 0.00744 -0.00253 0.00491 -2.66713 D9 2.64068 0.00007 0.00782 -0.00304 0.00477 2.64545 D10 -0.54067 -0.00017 0.00712 -0.00311 0.00401 -0.53666 D11 -1.58483 -0.00012 0.00834 -0.00237 0.00598 -1.57886 D12 1.51700 -0.00036 0.00765 -0.00244 0.00521 1.52221 D13 -2.80100 -0.00040 -0.00483 -0.00713 -0.01196 -2.81297 D14 -0.70854 -0.00021 -0.00576 -0.00798 -0.01374 -0.72228 D15 1.29370 -0.00007 -0.00467 -0.00865 -0.01332 1.28038 D16 1.37745 -0.00056 -0.00403 -0.00617 -0.01020 1.36725 D17 -2.81328 -0.00037 -0.00496 -0.00702 -0.01198 -2.82525 D18 -0.81103 -0.00024 -0.00387 -0.00769 -0.01155 -0.82259 D19 -0.64254 -0.00022 -0.00458 -0.00684 -0.01142 -0.65396 D20 1.44992 -0.00003 -0.00550 -0.00769 -0.01320 1.43672 D21 -2.83102 0.00011 -0.00441 -0.00836 -0.01278 -2.84380 D22 -3.09892 0.00014 -0.00011 -0.00079 -0.00089 -3.09981 D23 0.00384 -0.00010 -0.00079 -0.00089 -0.00168 0.00216 D24 2.88291 0.00004 0.00549 -0.00098 0.00452 2.88743 D25 0.82201 0.00011 0.00648 0.00255 0.00903 0.83104 D26 -1.23392 0.00015 0.00598 0.00180 0.00778 -1.22613 D27 0.79207 -0.00008 0.00590 -0.00036 0.00554 0.79760 D28 -1.26883 -0.00001 0.00688 0.00317 0.01005 -1.25878 D29 2.95843 0.00004 0.00639 0.00242 0.00880 2.96723 D30 -1.22362 -0.00009 0.00528 0.00040 0.00568 -1.21794 D31 2.99867 -0.00002 0.00627 0.00393 0.01019 3.00886 D32 0.94274 0.00002 0.00577 0.00318 0.00895 0.95169 D33 -0.59688 -0.00003 -0.01810 -0.00481 -0.02291 -0.61979 D34 2.55445 -0.00003 -0.01696 -0.00974 -0.02670 2.52775 D35 1.49498 -0.00021 -0.01890 -0.00859 -0.02748 1.46749 D36 -1.63687 -0.00022 -0.01776 -0.01352 -0.03128 -1.66815 D37 -2.77218 -0.00004 -0.01800 -0.00709 -0.02509 -2.79728 D38 0.37915 -0.00004 -0.01687 -0.01202 -0.02889 0.35026 D39 2.98941 -0.00006 -0.00047 0.00107 0.00060 2.99000 D40 0.13949 -0.00006 -0.00088 0.00074 -0.00014 0.13935 D41 -0.14258 -0.00006 0.00065 -0.00378 -0.00313 -0.14571 D42 -2.99250 -0.00006 0.00023 -0.00411 -0.00387 -2.99637 D43 -2.75661 -0.00007 0.00119 0.00125 0.00244 -2.75417 D44 1.37016 0.00002 0.00191 0.00145 0.00336 1.37352 D45 -0.70063 -0.00001 0.00244 0.00229 0.00473 -0.69591 D46 0.11355 -0.00004 0.00165 0.00164 0.00329 0.11685 D47 -2.04287 0.00005 0.00238 0.00184 0.00422 -2.03865 D48 2.16953 0.00002 0.00291 0.00268 0.00558 2.17511 D49 -0.08052 -0.00020 0.00053 -0.01039 -0.00986 -0.09038 D50 3.02671 -0.00015 -0.00243 -0.00363 -0.00606 3.02065 D51 2.02924 -0.00013 0.00001 -0.00918 -0.00917 2.02007 D52 -1.14671 -0.00008 -0.00295 -0.00243 -0.00538 -1.15209 D53 -2.12787 -0.00015 0.00013 -0.01068 -0.01055 -2.13842 D54 0.97936 -0.00010 -0.00284 -0.00392 -0.00676 0.97260 D55 -2.74864 -0.00005 0.00184 0.00229 0.00413 -2.74451 D56 -0.69476 0.00007 0.00160 0.00249 0.00409 -0.69066 D57 1.40724 -0.00001 0.00164 0.00210 0.00375 1.41099 D58 1.45923 -0.00003 0.00219 0.00156 0.00375 1.46298 D59 -2.77007 0.00009 0.00196 0.00176 0.00371 -2.76636 D60 -0.66807 0.00001 0.00200 0.00137 0.00336 -0.66471 D61 -0.67580 -0.00007 0.00134 0.00196 0.00330 -0.67250 D62 1.37807 0.00005 0.00111 0.00216 0.00327 1.38134 D63 -2.80311 -0.00003 0.00115 0.00177 0.00292 -2.80019 D64 3.06050 -0.00000 -0.00065 -0.00308 -0.00372 3.05678 D65 0.19001 -0.00019 -0.00008 -0.01000 -0.01008 0.17993 D66 -0.11651 0.00005 -0.00369 0.00388 0.00019 -0.11633 D67 -2.98700 -0.00014 -0.00312 -0.00304 -0.00617 -2.99317 D68 -2.78894 0.00017 -0.00041 -0.00316 -0.00357 -2.79251 D69 1.43486 0.00008 -0.00002 -0.00269 -0.00271 1.43215 D70 -0.64499 0.00013 -0.00040 -0.00306 -0.00346 -0.64845 D71 1.41199 -0.00016 -0.00088 0.00027 -0.00061 1.41138 D72 -1.92872 -0.00028 0.00584 -0.00003 0.00582 -1.92291 D73 2.22993 -0.00013 0.00609 0.00155 0.00764 2.23757 D74 0.17171 -0.00001 0.00596 0.00234 0.00830 0.18001 D75 0.94083 -0.00010 0.00540 0.00714 0.01254 0.95336 D76 -1.18370 0.00005 0.00565 0.00871 0.01436 -1.16934 D77 3.04126 0.00017 0.00552 0.00950 0.01502 3.05628 D78 -2.53862 -0.00002 -0.00440 0.00201 -0.00238 -2.54101 D79 0.61126 0.00014 -0.00552 0.00599 0.00047 0.61174 D80 -0.37966 -0.00004 -0.00482 0.00092 -0.00391 -0.38356 D81 2.77023 0.00011 -0.00594 0.00489 -0.00105 2.76918 D82 1.66139 -0.00014 -0.00493 0.00029 -0.00464 1.65675 D83 -1.47191 0.00002 -0.00604 0.00427 -0.00178 -1.47369 D84 -3.05156 0.00028 -0.00043 0.00554 0.00511 -3.04645 D85 0.09851 0.00044 -0.00157 0.00960 0.00803 0.10654 D86 1.81580 -0.00019 -0.00104 -0.00929 -0.01033 1.80547 D87 -2.33675 -0.00010 -0.00112 -0.00894 -0.01006 -2.34682 D88 -0.27941 -0.00021 -0.00138 -0.00973 -0.01111 -0.29052 D89 -1.08879 -0.00004 -0.00112 -0.00107 -0.00219 -1.09098 D90 1.04184 0.00005 -0.00120 -0.00073 -0.00193 1.03991 D91 3.09918 -0.00006 -0.00146 -0.00152 -0.00298 3.09621 D92 0.14346 0.00001 -0.00003 0.00474 0.00470 0.14816 D93 -3.00374 0.00001 0.00082 0.00169 0.00250 -3.00124 D94 3.05441 -0.00013 0.00000 -0.00321 -0.00320 3.05121 D95 -0.09278 -0.00013 0.00086 -0.00626 -0.00540 -0.09818 D96 2.87347 -0.00008 0.01211 0.00163 0.01374 2.88721 D97 -0.29034 0.00008 0.01158 0.00422 0.01580 -0.27455 D98 0.70794 -0.00018 0.01224 0.00098 0.01322 0.72117 D99 -2.45587 -0.00001 0.01171 0.00357 0.01528 -2.44059 D100 -1.31309 0.00005 0.01278 0.00281 0.01558 -1.29751 D101 1.80629 0.00021 0.01224 0.00540 0.01764 1.82392 D102 -3.11208 -0.00016 0.00012 -0.00238 -0.00227 -3.11435 D103 0.00728 0.00000 -0.00044 0.00020 -0.00024 0.00704 D104 1.15328 -0.00002 -0.00149 0.00445 0.00296 1.15624 D105 -2.98301 0.00007 -0.00162 0.00403 0.00242 -2.98059 D106 -0.88293 -0.00004 -0.00162 0.00411 0.00249 -0.88044 D107 -1.99389 -0.00001 -0.00064 0.00141 0.00077 -1.99313 D108 0.15300 0.00008 -0.00077 0.00100 0.00023 0.15323 D109 2.25308 -0.00004 -0.00077 0.00107 0.00030 2.25338 D110 -1.42129 -0.00027 -0.00113 -0.00138 -0.00250 -1.42379 D111 1.73686 -0.00024 0.00409 0.00328 0.00736 1.74423 D112 2.72544 0.00013 -0.00137 -0.00062 -0.00199 2.72345 D113 -0.39960 0.00016 0.00384 0.00403 0.00787 -0.39173 D114 0.62321 -0.00001 -0.00137 -0.00056 -0.00193 0.62128 D115 -2.50183 0.00002 0.00384 0.00409 0.00793 -2.49390 D116 3.03853 -0.00003 -0.00183 0.00548 0.00366 3.04218 D117 0.93853 -0.00004 -0.00159 0.00669 0.00510 0.94362 D118 -1.12100 0.00004 -0.00167 0.00612 0.00445 -1.11654 D119 -1.09149 -0.00000 -0.00137 0.00478 0.00341 -1.08808 D120 3.09170 -0.00002 -0.00113 0.00598 0.00485 3.09655 D121 1.03217 0.00006 -0.00121 0.00542 0.00421 1.03638 D122 0.97079 0.00001 -0.00143 0.00484 0.00341 0.97420 D123 -1.12921 -0.00000 -0.00119 0.00604 0.00485 -1.12436 D124 3.09446 0.00008 -0.00127 0.00547 0.00420 3.09866 D125 -3.11230 -0.00003 0.00239 0.00182 0.00421 -3.10809 D126 0.05992 -0.00005 0.00273 0.00156 0.00429 0.06421 D127 0.01251 -0.00006 -0.00288 -0.00290 -0.00579 0.00672 D128 -3.09846 -0.00007 -0.00255 -0.00316 -0.00571 -3.10417 D129 3.13719 0.00010 0.00168 0.01196 0.01364 -3.13236 D130 -1.04190 0.00013 0.00151 0.01128 0.01280 -1.02910 D131 0.99863 -0.00002 0.00130 0.01132 0.01262 1.01124 D132 -0.22728 0.00005 -0.00805 -0.01139 -0.01944 -0.24672 D133 2.93318 -0.00019 -0.00754 -0.01334 -0.02088 2.91230 D134 1.92625 0.00004 -0.00891 -0.01274 -0.02164 1.90460 D135 -1.19647 -0.00020 -0.00840 -0.01469 -0.02309 -1.21956 D136 -2.30635 -0.00001 -0.00920 -0.01336 -0.02256 -2.32891 D137 0.85411 -0.00024 -0.00869 -0.01532 -0.02400 0.83011 D138 -1.19437 0.00003 -0.00873 -0.00233 -0.01106 -1.20542 D139 0.79444 -0.00001 -0.00825 -0.00222 -0.01047 0.78396 D140 2.94562 0.00007 -0.00706 0.00003 -0.00703 2.93859 D141 -1.34876 0.00003 -0.00658 0.00013 -0.00645 -1.35521 D142 0.87237 0.00010 -0.00757 -0.00058 -0.00815 0.86422 D143 2.86117 0.00006 -0.00709 -0.00048 -0.00757 2.85361 D144 3.05571 0.00000 0.00118 0.00044 0.00162 3.05733 D145 0.91323 0.00000 0.00105 0.00078 0.00183 0.91506 D146 -1.12719 -0.00002 0.00090 0.00039 0.00130 -1.12589 D147 -1.05282 0.00001 0.00001 -0.00092 -0.00090 -1.05372 D148 3.08788 0.00001 -0.00012 -0.00057 -0.00069 3.08719 D149 1.04747 -0.00001 -0.00026 -0.00096 -0.00122 1.04624 D150 1.01944 0.00001 0.00099 0.00051 0.00150 1.02093 D151 -1.12305 0.00001 0.00086 0.00086 0.00171 -1.12134 D152 3.11972 -0.00001 0.00071 0.00047 0.00118 3.12090 D153 3.10568 0.00021 -0.00138 0.00130 -0.00008 3.10560 D154 -0.01744 -0.00003 -0.00087 -0.00062 -0.00149 -0.01893 D155 2.91599 -0.00000 0.00141 -0.00041 0.00099 2.91698 D156 -1.19876 0.00001 0.00164 -0.00038 0.00126 -1.19750 D157 0.84480 -0.00001 0.00162 -0.00042 0.00120 0.84599 D158 -1.23649 -0.00000 0.00141 -0.00065 0.00076 -1.23573 D159 0.93194 0.00001 0.00164 -0.00061 0.00103 0.93297 D160 2.97550 -0.00001 0.00162 -0.00066 0.00096 2.97646 D161 0.80854 -0.00001 0.00181 -0.00055 0.00125 0.80980 D162 2.97698 0.00000 0.00204 -0.00052 0.00152 2.97850 D163 -1.26265 -0.00001 0.00202 -0.00056 0.00146 -1.26119 D164 2.62039 -0.00005 -0.00208 -0.00399 -0.00608 2.61432 D165 -0.55222 -0.00003 -0.00242 -0.00372 -0.00614 -0.55835 D166 0.44895 -0.00004 -0.00226 -0.00393 -0.00619 0.44276 D167 -2.72366 -0.00002 -0.00260 -0.00365 -0.00625 -2.72991 D168 -1.58493 -0.00004 -0.00247 -0.00407 -0.00653 -1.59147 D169 1.52564 -0.00002 -0.00280 -0.00379 -0.00660 1.51905 Item Value Threshold Converged? Maximum Force 0.001171 0.002500 YES RMS Force 0.000200 0.001667 YES Maximum Displacement 0.184427 0.010000 NO RMS Displacement 0.032512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.279060 -3.714221 0.687284 2 6 0 8.919918 -2.297220 0.738607 3 6 0 9.268689 -1.808487 2.142499 4 8 0 10.161081 -2.270483 2.819675 5 8 0 8.516742 -0.762661 2.560620 6 6 0 7.448569 -2.122700 0.318922 7 6 0 7.052350 -0.705257 -0.110117 8 6 0 5.708992 -0.694785 -0.837030 9 8 0 5.344082 -1.600445 -1.582615 10 7 0 4.934702 0.405031 -0.605583 11 6 0 3.721962 0.655537 -1.357548 12 6 0 3.449682 2.175908 -1.246506 13 8 0 4.152099 2.886655 -0.531597 14 6 0 2.571033 -0.229673 -0.807954 15 16 0 1.242247 -0.479165 -2.082982 16 7 0 2.430882 2.654752 -2.005534 17 6 0 1.993585 4.036810 -1.927333 18 6 0 0.618379 4.233282 -1.288647 19 8 0 -0.154372 5.096888 -1.639344 20 8 0 0.389720 3.354321 -0.302863 21 7 0 -3.614107 1.759225 2.059783 22 6 0 -4.236248 2.942449 2.611105 23 6 0 -5.637764 3.242853 2.089854 24 8 0 -6.389897 4.026825 2.618674 25 8 0 -5.941480 2.560197 0.961805 26 6 0 -2.652254 1.829907 1.113327 27 8 0 -2.126114 2.888245 0.758335 28 6 0 -2.260706 0.446630 0.518500 29 7 0 -3.367309 -0.141860 -0.237014 30 6 0 -1.024707 0.596829 -0.362417 31 16 0 -0.416849 -1.043290 -0.958257 32 6 0 -7.335287 -3.071759 -0.841161 33 6 0 -7.863902 -4.410586 -0.319525 34 8 0 -8.884513 -4.549673 0.318043 35 8 0 -7.044349 -5.441436 -0.633128 36 7 0 -8.337821 -2.012676 -0.783286 37 6 0 -6.076576 -2.671712 -0.038627 38 6 0 -5.432914 -1.398129 -0.593700 39 6 0 -4.395426 -0.816224 0.351557 40 8 0 -4.485093 -0.912347 1.579598 41 1 0 10.176739 -3.850672 1.147544 42 1 0 9.373789 -4.009485 -0.281553 43 1 0 9.541062 -1.662310 0.071655 44 1 0 8.860341 -0.524519 3.443049 45 1 0 7.270333 -2.786498 -0.533677 46 1 0 6.796797 -2.479544 1.123978 47 1 0 7.797129 -0.312543 -0.819138 48 1 0 7.036734 -0.018689 0.740662 49 1 0 5.282831 1.208411 -0.091645 50 1 0 3.896569 0.387603 -2.408895 51 1 0 2.985591 -1.209461 -0.571854 52 1 0 2.131669 0.214445 0.089044 53 1 0 1.821734 1.984490 -2.461487 54 1 0 1.958028 4.492289 -2.920853 55 1 0 2.737751 4.572661 -1.329914 56 1 0 -0.536484 3.445591 0.033489 57 1 0 -4.038359 0.843200 2.219147 58 1 0 -4.303068 2.878551 3.701294 59 1 0 -3.601978 3.799561 2.365054 60 1 0 -6.839847 2.846862 0.709105 61 1 0 -2.055965 -0.228630 1.357810 62 1 0 -3.346203 -0.057252 -1.244562 63 1 0 -0.232517 1.077882 0.209501 64 1 0 -1.239360 1.235012 -1.223597 65 1 0 -7.046642 -3.221351 -1.889264 66 1 0 -7.438947 -6.241467 -0.236161 67 1 0 -9.071655 -2.201309 -1.464421 68 1 0 -8.800231 -2.061558 0.125334 69 1 0 -5.360732 -3.500266 -0.048154 70 1 0 -6.352563 -2.497869 1.007536 71 1 0 -4.993602 -1.581370 -1.582721 72 1 0 -6.220634 -0.644980 -0.726484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0925626 0.0254388 0.0221210 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4947.9966169765 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08837722 A.U. after 10 cycles Convg = 0.7877D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001803156 RMS 0.000191033 Step number 44 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 1.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00095 0.00170 0.00199 0.00234 0.00255 Eigenvalues --- 0.00287 0.00439 0.00459 0.00531 0.00604 Eigenvalues --- 0.00726 0.00761 0.00986 0.01343 0.01422 Eigenvalues --- 0.01430 0.01496 0.01518 0.01671 0.01866 Eigenvalues --- 0.01934 0.02002 0.02123 0.02169 0.02189 Eigenvalues --- 0.02283 0.02338 0.02360 0.02497 0.02726 Eigenvalues --- 0.02851 0.02951 0.03009 0.03185 0.03460 Eigenvalues --- 0.03539 0.03573 0.03764 0.03957 0.03983 Eigenvalues --- 0.04005 0.04054 0.04257 0.04294 0.04379 Eigenvalues --- 0.04548 0.04597 0.04689 0.04724 0.04737 Eigenvalues --- 0.04811 0.04895 0.04982 0.05176 0.05274 Eigenvalues --- 0.05345 0.05382 0.05455 0.05483 0.05557 Eigenvalues --- 0.05564 0.05673 0.05735 0.05798 0.06082 Eigenvalues --- 0.06588 0.06992 0.07094 0.07143 0.07350 Eigenvalues --- 0.07828 0.08096 0.08499 0.08860 0.09598 Eigenvalues --- 0.09608 0.10612 0.10704 0.11246 0.11348 Eigenvalues --- 0.12058 0.12274 0.12806 0.12885 0.12923 Eigenvalues --- 0.13731 0.13998 0.14257 0.15308 0.15516 Eigenvalues --- 0.15765 0.15898 0.15995 0.16006 0.16013 Eigenvalues --- 0.16030 0.16050 0.16141 0.16252 0.16743 Eigenvalues --- 0.17358 0.17460 0.18599 0.18724 0.19048 Eigenvalues --- 0.19499 0.19750 0.20413 0.21294 0.21820 Eigenvalues --- 0.21882 0.22077 0.22128 0.22298 0.22615 Eigenvalues --- 0.22877 0.23375 0.23473 0.23677 0.24168 Eigenvalues --- 0.24792 0.24843 0.24946 0.24985 0.25022 Eigenvalues --- 0.25043 0.25059 0.25083 0.25144 0.25220 Eigenvalues --- 0.25471 0.25549 0.26019 0.26568 0.26689 Eigenvalues --- 0.26912 0.27171 0.27327 0.27444 0.27841 Eigenvalues --- 0.27960 0.28680 0.31578 0.33028 0.34132 Eigenvalues --- 0.34179 0.34215 0.34230 0.34261 0.34293 Eigenvalues --- 0.34304 0.34310 0.34339 0.34381 0.34384 Eigenvalues --- 0.34427 0.34456 0.34461 0.34474 0.34495 Eigenvalues --- 0.34536 0.34655 0.34839 0.35196 0.35355 Eigenvalues --- 0.35675 0.35869 0.37179 0.37648 0.38143 Eigenvalues --- 0.38300 0.38535 0.38970 0.39992 0.43373 Eigenvalues --- 0.43924 0.43942 0.44011 0.44089 0.45159 Eigenvalues --- 0.46538 0.47267 0.51528 0.60236 0.60891 Eigenvalues --- 0.61209 0.62377 0.64384 0.65840 0.66626 Eigenvalues --- 0.66938 0.70756 0.75079 0.76677 0.76923 Eigenvalues --- 0.80093 0.81259 0.89297 0.91701 0.92337 Eigenvalues --- 0.92945 0.93403 0.93635 0.94197 0.94311 Eigenvalues --- 0.94421 0.96014 1.01247 1.20214 4.95924 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.73331 -0.19563 -0.36470 -0.28962 0.01458 DIIS coeff's: -0.02658 0.16795 -0.08043 0.13430 -0.09319 Cosine: 0.898 > 0.500 Length: 1.036 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.04433450 RMS(Int)= 0.00027851 Iteration 2 RMS(Cart)= 0.00062158 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76411 -0.00011 -0.00041 -0.00007 -0.00049 2.76363 R2 1.92371 -0.00006 0.00003 -0.00019 -0.00017 1.92354 R3 1.92232 -0.00003 -0.00004 -0.00003 -0.00007 1.92225 R4 2.88542 -0.00013 0.00006 0.00055 0.00061 2.88603 R5 2.91009 -0.00018 -0.00071 -0.00024 -0.00094 2.90915 R6 2.09900 0.00006 0.00032 -0.00004 0.00027 2.09928 R7 2.28990 0.00012 -0.00018 0.00008 -0.00010 2.28980 R8 2.55917 -0.00008 0.00006 0.00026 0.00032 2.55948 R9 1.84522 0.00000 0.00012 -0.00003 0.00009 1.84532 R10 2.89702 -0.00022 0.00087 0.00026 0.00114 2.89816 R11 2.06951 -0.00007 0.00013 -0.00004 0.00009 2.06960 R12 2.07032 0.00000 0.00027 -0.00002 0.00025 2.07056 R13 2.88647 -0.00006 -0.00083 -0.00031 -0.00114 2.88533 R14 2.08010 0.00001 0.00023 -0.00019 0.00004 2.08014 R15 2.06616 0.00019 -0.00054 -0.00005 -0.00059 2.06557 R16 2.32158 0.00006 0.00011 0.00014 0.00025 2.32183 R17 2.57910 -0.00014 0.00016 -0.00043 -0.00027 2.57883 R18 2.73778 -0.00007 -0.00137 0.00010 -0.00128 2.73651 R19 1.91856 -0.00001 -0.00014 -0.00004 -0.00018 1.91838 R20 2.92633 -0.00010 -0.00096 -0.00043 -0.00139 2.92494 R21 2.93382 0.00005 0.00146 0.00037 0.00183 2.93565 R22 2.07664 0.00000 0.00014 -0.00005 0.00009 2.07673 R23 2.32186 0.00010 0.00026 0.00010 0.00036 2.32222 R24 2.56570 -0.00002 -0.00049 -0.00008 -0.00056 2.56513 R25 3.51185 -0.00015 -0.00101 -0.00036 -0.00137 3.51048 R26 2.05935 0.00000 -0.00005 0.00003 -0.00002 2.05934 R27 2.06568 -0.00003 -0.00002 -0.00007 -0.00009 2.06559 R28 3.93492 -0.00014 -0.00050 -0.00041 -0.00091 3.93400 R29 2.74331 0.00008 0.00004 -0.00003 0.00001 2.74332 R30 1.91619 -0.00004 -0.00001 -0.00019 -0.00020 1.91599 R31 2.88931 -0.00001 0.00044 -0.00070 -0.00026 2.88905 R32 2.06647 0.00001 -0.00014 0.00008 -0.00006 2.06641 R33 2.06822 0.00000 -0.00014 -0.00006 -0.00020 2.06802 R34 2.28801 -0.00008 0.00005 -0.00009 -0.00004 2.28797 R35 2.53296 0.00085 0.00116 0.00069 0.00185 2.53481 R36 1.87008 0.00017 -0.00008 0.00024 0.00016 1.87025 R37 2.73262 -0.00015 -0.00067 -0.00037 -0.00104 2.73158 R38 2.55353 0.00012 -0.00004 0.00031 0.00027 2.55380 R39 1.93130 0.00002 0.00044 0.00010 0.00054 1.93184 R40 2.88219 0.00006 -0.00033 0.00001 -0.00032 2.88186 R41 2.06755 0.00004 0.00022 -0.00008 0.00015 2.06770 R42 2.06792 -0.00003 -0.00004 0.00004 -0.00000 2.06791 R43 2.28334 0.00007 -0.00003 0.00014 0.00010 2.28344 R44 2.55690 -0.00011 0.00009 -0.00005 0.00003 2.55693 R45 1.84488 0.00001 0.00017 -0.00006 0.00011 1.84499 R46 2.33205 0.00023 -0.00002 -0.00000 -0.00003 2.33202 R47 2.94008 -0.00021 0.00003 -0.00030 -0.00028 2.93980 R48 2.76552 -0.00001 0.00055 0.00027 0.00082 2.76634 R49 2.88223 -0.00026 -0.00023 -0.00051 -0.00075 2.88149 R50 2.07211 -0.00001 0.00005 -0.00007 -0.00002 2.07209 R51 2.57600 -0.00017 -0.00015 -0.00035 -0.00050 2.57550 R52 1.91111 0.00001 0.00008 -0.00004 0.00004 1.91115 R53 3.49191 -0.00001 0.00053 0.00017 0.00070 3.49261 R54 2.05804 0.00003 -0.00013 0.00014 0.00001 2.05804 R55 2.06576 0.00001 0.00008 0.00009 0.00016 2.06593 R56 2.89319 0.00013 0.00003 -0.00005 -0.00003 2.89317 R57 2.75802 -0.00014 0.00003 -0.00005 -0.00001 2.75800 R58 2.92050 -0.00002 0.00001 0.00033 0.00034 2.92084 R59 2.07372 0.00003 -0.00008 -0.00034 -0.00043 2.07330 R60 2.28921 -0.00003 0.00013 0.00002 0.00015 2.28936 R61 2.55824 0.00010 -0.00076 0.00014 -0.00062 2.55761 R62 1.84511 -0.00002 0.00016 -0.00006 0.00010 1.84521 R63 1.92533 0.00001 -0.00009 0.00002 -0.00007 1.92526 R64 1.92882 -0.00002 0.00018 -0.00006 0.00012 1.92894 R65 2.89345 0.00001 -0.00007 0.00013 0.00006 2.89351 R66 2.06925 -0.00002 0.00022 0.00015 0.00037 2.06962 R67 2.07082 0.00002 -0.00019 0.00001 -0.00017 2.07065 R68 2.87121 0.00003 -0.00016 -0.00004 -0.00020 2.87101 R69 2.07417 0.00002 -0.00014 0.00011 -0.00002 2.07415 R70 2.07472 -0.00000 0.00009 -0.00006 0.00004 2.07475 R71 2.33392 0.00004 0.00029 0.00007 0.00036 2.33428 A1 1.90763 -0.00003 0.00038 -0.00018 0.00020 1.90783 A2 1.91502 0.00002 0.00011 0.00076 0.00088 1.91590 A3 1.88556 0.00004 0.00013 0.00046 0.00059 1.88615 A4 1.86112 0.00057 -0.00176 0.00222 0.00046 1.86157 A5 1.91221 0.00007 0.00030 -0.00107 -0.00078 1.91143 A6 1.97727 -0.00008 0.00034 0.00015 0.00049 1.97776 A7 2.01811 -0.00076 0.00006 -0.00023 -0.00017 2.01794 A8 1.81459 -0.00003 0.00053 -0.00023 0.00031 1.81490 A9 1.88166 0.00020 0.00054 -0.00077 -0.00022 1.88144 A10 2.16518 0.00044 -0.00082 0.00088 0.00005 2.16523 A11 1.98693 -0.00066 0.00048 -0.00028 0.00019 1.98713 A12 2.13034 0.00021 0.00031 -0.00063 -0.00032 2.13002 A13 1.84624 0.00014 -0.00052 0.00066 0.00014 1.84638 A14 2.01307 -0.00053 -0.00080 0.00107 0.00027 2.01334 A15 1.87443 0.00016 0.00064 -0.00043 0.00020 1.87463 A16 1.90841 0.00023 0.00061 -0.00122 -0.00061 1.90781 A17 1.87600 0.00032 -0.00175 0.00059 -0.00116 1.87483 A18 1.93162 -0.00006 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-1.21956 -0.00011 -0.02390 -0.01182 -0.03573 -1.25529 D136 -2.32891 -0.00002 -0.02591 -0.01733 -0.04323 -2.37214 D137 0.83011 -0.00007 -0.02502 -0.01137 -0.03639 0.79372 D138 -1.20542 0.00008 -0.01189 -0.00094 -0.01283 -1.21825 D139 0.78396 0.00005 -0.01101 -0.00066 -0.01167 0.77229 D140 2.93859 0.00004 -0.00799 0.00070 -0.00730 2.93129 D141 -1.35521 0.00001 -0.00711 0.00097 -0.00614 -1.36135 D142 0.86422 0.00009 -0.00945 0.00077 -0.00868 0.85554 D143 2.85361 0.00006 -0.00856 0.00104 -0.00752 2.84608 D144 3.05733 -0.00001 0.00011 0.00429 0.00441 3.06174 D145 0.91506 -0.00002 0.00034 0.00436 0.00471 0.91976 D146 -1.12589 -0.00001 -0.00017 0.00458 0.00442 -1.12147 D147 -1.05372 0.00005 -0.00259 0.00380 0.00121 -1.05252 D148 3.08719 0.00005 -0.00237 0.00388 0.00150 3.08870 D149 1.04624 0.00005 -0.00288 0.00410 0.00122 1.04746 D150 1.02093 -0.00002 0.00037 0.00342 0.00378 1.02472 D151 -1.12134 -0.00003 0.00059 0.00349 0.00408 -1.11725 D152 3.12090 -0.00002 0.00009 0.00371 0.00380 3.12469 D153 3.10560 0.00008 -0.00095 -0.00419 -0.00514 3.10046 D154 -0.01893 0.00003 -0.00006 0.00164 0.00158 -0.01735 D155 2.91698 -0.00001 0.00195 0.00034 0.00229 2.91927 D156 -1.19750 0.00001 0.00255 0.00001 0.00256 -1.19494 D157 0.84599 0.00000 0.00250 0.00012 0.00263 0.84862 D158 -1.23573 0.00000 0.00159 0.00046 0.00205 -1.23369 D159 0.93297 0.00002 0.00219 0.00012 0.00231 0.93528 D160 2.97646 0.00001 0.00214 0.00024 0.00238 2.97884 D161 0.80980 -0.00002 0.00218 0.00010 0.00228 0.81207 D162 2.97850 -0.00001 0.00279 -0.00024 0.00255 2.98105 D163 -1.26119 -0.00002 0.00274 -0.00012 0.00261 -1.25858 D164 2.61432 -0.00004 -0.00555 -0.00060 -0.00615 2.60817 D165 -0.55835 -0.00003 -0.00415 -0.00162 -0.00578 -0.56413 D166 0.44276 -0.00002 -0.00599 -0.00027 -0.00626 0.43650 D167 -2.72991 -0.00002 -0.00460 -0.00130 -0.00589 -2.73581 D168 -1.59147 -0.00002 -0.00622 -0.00044 -0.00666 -1.59812 D169 1.51905 -0.00002 -0.00482 -0.00146 -0.00629 1.51276 Item Value Threshold Converged? Maximum Force 0.001803 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.237587 0.010000 NO RMS Displacement 0.044299 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.193939 -3.779721 0.724575 2 6 0 8.872282 -2.353200 0.742742 3 6 0 9.226797 -1.842148 2.137571 4 8 0 10.102666 -2.312488 2.830301 5 8 0 8.503111 -0.765448 2.526741 6 6 0 7.408353 -2.150538 0.311737 7 6 0 7.043999 -0.726916 -0.127125 8 6 0 5.701374 -0.693478 -0.853429 9 8 0 5.335061 -1.580464 -1.620680 10 7 0 4.931075 0.404092 -0.599906 11 6 0 3.721092 0.675503 -1.347745 12 6 0 3.454426 2.193496 -1.205244 13 8 0 4.148038 2.883226 -0.461408 14 6 0 2.563553 -0.215018 -0.818244 15 16 0 1.243133 -0.438642 -2.105649 16 7 0 2.451472 2.696372 -1.969286 17 6 0 2.021608 4.079287 -1.868271 18 6 0 0.643109 4.274429 -1.236645 19 8 0 -0.118757 5.151545 -1.577410 20 8 0 0.396413 3.378336 -0.269478 21 7 0 -3.614215 1.765656 2.048653 22 6 0 -4.243175 2.944882 2.599364 23 6 0 -5.640577 3.248281 2.069371 24 8 0 -6.390186 4.039420 2.591178 25 8 0 -5.944825 2.559562 0.945137 26 6 0 -2.659416 1.842311 1.095342 27 8 0 -2.142748 2.903673 0.735550 28 6 0 -2.262877 0.461888 0.497579 29 7 0 -3.370114 -0.132518 -0.253199 30 6 0 -1.032630 0.621210 -0.389085 31 16 0 -0.424721 -1.013594 -1.000423 32 6 0 -7.305823 -3.109780 -0.836409 33 6 0 -7.810884 -4.453416 -0.303950 34 8 0 -8.802648 -4.597896 0.376642 35 8 0 -7.001552 -5.479792 -0.655105 36 7 0 -8.322429 -2.064514 -0.773257 37 6 0 -6.048181 -2.691712 -0.041069 38 6 0 -5.425973 -1.408694 -0.598953 39 6 0 -4.389516 -0.815350 0.340136 40 8 0 -4.473260 -0.910783 1.568842 41 1 0 10.084562 -3.929965 1.193960 42 1 0 9.286022 -4.099503 -0.236664 43 1 0 9.512544 -1.749411 0.064819 44 1 0 8.848749 -0.516483 3.405433 45 1 0 7.222679 -2.813766 -0.539781 46 1 0 6.744073 -2.490539 1.114033 47 1 0 7.796669 -0.360212 -0.841754 48 1 0 7.047168 -0.033877 0.718128 49 1 0 5.279563 1.193161 -0.064669 50 1 0 3.895477 0.426737 -2.403878 51 1 0 2.974152 -1.199491 -0.595120 52 1 0 2.120376 0.216065 0.083168 53 1 0 1.851246 2.042447 -2.459285 54 1 0 1.994881 4.552666 -2.853633 55 1 0 2.765243 4.599643 -1.256850 56 1 0 -0.535435 3.469322 0.051256 57 1 0 -4.035821 0.847678 2.205619 58 1 0 -4.318958 2.875848 3.688731 59 1 0 -3.608701 3.805022 2.364674 60 1 0 -6.841878 2.848078 0.689670 61 1 0 -2.049350 -0.213244 1.334786 62 1 0 -3.349917 -0.054572 -1.261326 63 1 0 -0.237920 1.098908 0.182155 64 1 0 -1.253052 1.265574 -1.244295 65 1 0 -7.020707 -3.258573 -1.885356 66 1 0 -7.376028 -6.282844 -0.244848 67 1 0 -9.054226 -2.259402 -1.454762 68 1 0 -8.782218 -2.124041 0.136127 69 1 0 -5.320334 -3.509931 -0.055610 70 1 0 -6.320560 -2.522346 1.006678 71 1 0 -4.991955 -1.584127 -1.591706 72 1 0 -6.224786 -0.665973 -0.724146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0915754 0.0256303 0.0221836 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4949.2665454893 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08843618 A.U. after 11 cycles Convg = 0.7484D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001955891 RMS 0.000195789 Step number 45 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.12D+00 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00105 0.00170 0.00203 0.00234 0.00253 Eigenvalues --- 0.00309 0.00411 0.00445 0.00486 0.00587 Eigenvalues --- 0.00722 0.00736 0.00976 0.01346 0.01425 Eigenvalues --- 0.01429 0.01498 0.01521 0.01673 0.01895 Eigenvalues --- 0.01947 0.01999 0.02127 0.02172 0.02188 Eigenvalues --- 0.02285 0.02339 0.02361 0.02524 0.02742 Eigenvalues --- 0.02849 0.02966 0.03021 0.03191 0.03460 Eigenvalues --- 0.03512 0.03557 0.03746 0.03957 0.03981 Eigenvalues --- 0.04002 0.04140 0.04258 0.04287 0.04380 Eigenvalues --- 0.04550 0.04614 0.04688 0.04723 0.04780 Eigenvalues --- 0.04816 0.04895 0.05001 0.05177 0.05270 Eigenvalues --- 0.05332 0.05371 0.05463 0.05495 0.05558 Eigenvalues --- 0.05562 0.05686 0.05744 0.05822 0.06114 Eigenvalues --- 0.06574 0.06977 0.07103 0.07134 0.07337 Eigenvalues --- 0.07824 0.08098 0.08504 0.08864 0.09573 Eigenvalues --- 0.09599 0.10628 0.10740 0.11246 0.11345 Eigenvalues --- 0.12060 0.12241 0.12803 0.12884 0.12917 Eigenvalues --- 0.13742 0.13996 0.14262 0.15344 0.15526 Eigenvalues --- 0.15762 0.15900 0.15994 0.16006 0.16013 Eigenvalues --- 0.16028 0.16060 0.16152 0.16297 0.16737 Eigenvalues --- 0.17340 0.17496 0.18572 0.18717 0.19034 Eigenvalues --- 0.19485 0.19732 0.20334 0.21269 0.21819 Eigenvalues --- 0.21899 0.22083 0.22126 0.22278 0.22622 Eigenvalues --- 0.22930 0.23392 0.23514 0.23669 0.24224 Eigenvalues --- 0.24769 0.24880 0.24954 0.24983 0.25021 Eigenvalues --- 0.25039 0.25059 0.25083 0.25160 0.25235 Eigenvalues --- 0.25507 0.25667 0.26019 0.26537 0.26672 Eigenvalues --- 0.26906 0.27161 0.27285 0.27413 0.27832 Eigenvalues --- 0.27965 0.28549 0.31327 0.33018 0.34132 Eigenvalues --- 0.34185 0.34214 0.34230 0.34262 0.34295 Eigenvalues --- 0.34304 0.34317 0.34341 0.34377 0.34393 Eigenvalues --- 0.34427 0.34455 0.34460 0.34473 0.34503 Eigenvalues --- 0.34536 0.34649 0.34829 0.35109 0.35366 Eigenvalues --- 0.35609 0.35824 0.37168 0.37644 0.38145 Eigenvalues --- 0.38308 0.38538 0.38949 0.39798 0.43349 Eigenvalues --- 0.43922 0.43942 0.44010 0.44081 0.45257 Eigenvalues --- 0.46600 0.47266 0.51046 0.60250 0.60895 Eigenvalues --- 0.61211 0.62409 0.64385 0.65851 0.66633 Eigenvalues --- 0.66997 0.70834 0.75049 0.76677 0.76922 Eigenvalues --- 0.79827 0.81413 0.89361 0.91842 0.92344 Eigenvalues --- 0.92943 0.93409 0.93644 0.94194 0.94381 Eigenvalues --- 0.94420 0.96060 1.01215 1.21713 4.99713 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10213 0.11890 -0.35040 0.05483 0.01560 DIIS coeff's: 0.07319 -0.01417 0.01691 -0.03387 0.04475 DIIS coeff's: -0.02786 Cosine: 0.963 > 0.500 Length: 1.070 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01329453 RMS(Int)= 0.00004520 Iteration 2 RMS(Cart)= 0.00008204 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76363 -0.00004 -0.00020 -0.00033 -0.00053 2.76310 R2 1.92354 0.00000 -0.00004 0.00001 -0.00003 1.92350 R3 1.92225 -0.00003 -0.00006 -0.00008 -0.00014 1.92211 R4 2.88603 -0.00012 -0.00002 -0.00014 -0.00016 2.88587 R5 2.90915 0.00013 0.00020 0.00033 0.00054 2.90969 R6 2.09928 -0.00003 0.00013 -0.00007 0.00006 2.09934 R7 2.28980 0.00014 -0.00000 0.00002 0.00002 2.28982 R8 2.55948 -0.00023 0.00016 -0.00017 -0.00001 2.55947 R9 1.84532 -0.00002 -0.00003 0.00000 -0.00003 1.84529 R10 2.89816 -0.00016 0.00026 -0.00012 0.00014 2.89830 R11 2.06960 -0.00005 -0.00002 -0.00006 -0.00008 2.06952 R12 2.07056 -0.00002 0.00008 0.00009 0.00017 2.07073 R13 2.88533 0.00003 -0.00024 -0.00012 -0.00036 2.88498 R14 2.08014 -0.00008 0.00005 -0.00014 -0.00010 2.08004 R15 2.06557 0.00018 -0.00011 0.00007 -0.00004 2.06553 R16 2.32183 0.00006 0.00005 0.00010 0.00016 2.32199 R17 2.57883 -0.00016 -0.00001 -0.00025 -0.00026 2.57857 R18 2.73651 0.00023 -0.00030 -0.00000 -0.00030 2.73620 R19 1.91838 0.00002 -0.00000 -0.00009 -0.00010 1.91828 R20 2.92494 -0.00007 -0.00039 0.00000 -0.00038 2.92456 R21 2.93565 -0.00037 0.00054 -0.00023 0.00031 2.93596 R22 2.07673 -0.00004 0.00005 -0.00009 -0.00004 2.07669 R23 2.32222 -0.00008 0.00014 -0.00008 0.00005 2.32228 R24 2.56513 0.00018 -0.00013 0.00002 -0.00011 2.56502 R25 3.51048 -0.00011 -0.00025 -0.00012 -0.00037 3.51011 R26 2.05934 0.00002 -0.00006 0.00008 0.00001 2.05935 R27 2.06559 -0.00000 -0.00004 0.00003 -0.00001 2.06558 R28 3.93400 -0.00006 -0.00040 0.00043 0.00003 3.93404 R29 2.74332 -0.00010 0.00004 -0.00021 -0.00017 2.74316 R30 1.91599 -0.00008 -0.00001 -0.00013 -0.00014 1.91585 R31 2.88905 0.00008 -0.00006 -0.00024 -0.00030 2.88875 R32 2.06641 0.00001 -0.00002 -0.00001 -0.00002 2.06639 R33 2.06802 0.00005 -0.00005 0.00013 0.00008 2.06810 R34 2.28797 -0.00012 -0.00001 -0.00008 -0.00010 2.28787 R35 2.53481 0.00018 0.00066 0.00018 0.00084 2.53565 R36 1.87025 0.00005 0.00019 0.00001 0.00020 1.87044 R37 2.73158 0.00012 -0.00037 0.00016 -0.00022 2.73137 R38 2.55380 0.00015 -0.00003 0.00016 0.00013 2.55393 R39 1.93184 -0.00014 0.00016 -0.00004 0.00012 1.93196 R40 2.88186 0.00013 -0.00020 0.00016 -0.00004 2.88182 R41 2.06770 0.00001 0.00002 -0.00002 -0.00000 2.06770 R42 2.06791 -0.00005 0.00005 -0.00003 0.00002 2.06793 R43 2.28344 0.00006 0.00002 0.00006 0.00008 2.28352 R44 2.55693 -0.00021 0.00012 -0.00026 -0.00014 2.55679 R45 1.84499 -0.00004 0.00002 -0.00003 -0.00001 1.84498 R46 2.33202 0.00017 0.00006 -0.00006 -0.00000 2.33202 R47 2.93980 -0.00017 -0.00002 -0.00016 -0.00019 2.93961 R48 2.76634 -0.00014 0.00017 0.00012 0.00029 2.76663 R49 2.88149 -0.00010 -0.00018 0.00020 0.00002 2.88150 R50 2.07209 -0.00001 -0.00003 -0.00003 -0.00006 2.07203 R51 2.57550 -0.00006 -0.00020 -0.00008 -0.00028 2.57523 R52 1.91115 -0.00001 0.00002 -0.00001 0.00002 1.91117 R53 3.49261 -0.00001 0.00016 0.00016 0.00032 3.49293 R54 2.05804 0.00004 0.00002 0.00011 0.00013 2.05817 R55 2.06593 -0.00003 0.00007 -0.00013 -0.00006 2.06586 R56 2.89317 -0.00002 0.00013 -0.00023 -0.00010 2.89306 R57 2.75800 -0.00004 -0.00006 0.00002 -0.00004 2.75796 R58 2.92084 0.00000 -0.00022 0.00025 0.00003 2.92087 R59 2.07330 0.00002 0.00004 -0.00011 -0.00006 2.07323 R60 2.28936 -0.00004 -0.00002 -0.00002 -0.00004 2.28932 R61 2.55761 0.00025 0.00011 0.00003 0.00014 2.55775 R62 1.84521 -0.00003 -0.00001 -0.00001 -0.00001 1.84519 R63 1.92526 0.00004 0.00000 0.00008 0.00008 1.92533 R64 1.92894 -0.00002 0.00004 0.00003 0.00008 1.92901 R65 2.89351 0.00001 0.00001 0.00015 0.00016 2.89367 R66 2.06962 -0.00003 0.00004 0.00001 0.00005 2.06967 R67 2.07065 0.00004 -0.00003 0.00007 0.00004 2.07069 R68 2.87101 0.00009 -0.00009 0.00008 -0.00001 2.87100 R69 2.07415 0.00003 -0.00002 0.00004 0.00002 2.07417 R70 2.07475 -0.00004 0.00004 -0.00015 -0.00011 2.07464 R71 2.33428 -0.00013 0.00014 0.00003 0.00017 2.33445 A1 1.90783 0.00002 0.00025 0.00021 0.00046 1.90829 A2 1.91590 -0.00006 0.00039 -0.00027 0.00013 1.91603 A3 1.88615 0.00002 0.00027 0.00012 0.00039 1.88654 A4 1.86157 0.00024 0.00003 0.00026 0.00030 1.86187 A5 1.91143 -0.00001 0.00005 -0.00033 -0.00029 1.91115 A6 1.97776 -0.00002 0.00015 0.00022 0.00037 1.97813 A7 2.01794 -0.00024 -0.00020 0.00010 -0.00010 2.01784 A8 1.81490 -0.00006 -0.00007 -0.00010 -0.00017 1.81473 A9 1.88144 0.00009 0.00004 -0.00012 -0.00008 1.88136 A10 2.16523 0.00021 0.00017 0.00039 0.00056 2.16579 A11 1.98713 -0.00030 -0.00030 -0.00029 -0.00060 1.98653 A12 2.13002 0.00009 0.00014 -0.00006 0.00007 2.13009 A13 1.84638 0.00007 -0.00018 0.00025 0.00007 1.84645 A14 2.01334 -0.00010 0.00025 0.00088 0.00113 2.01446 A15 1.87463 -0.00001 -0.00002 -0.00051 -0.00053 1.87410 A16 1.90781 0.00008 0.00005 -0.00029 -0.00024 1.90757 A17 1.87483 0.00015 -0.00017 -0.00030 -0.00048 1.87436 A18 1.93215 -0.00009 0.00008 0.00015 0.00023 1.93238 A19 1.85315 -0.00002 -0.00024 -0.00001 -0.00025 1.85289 A20 1.94482 -0.00000 -0.00018 -0.00037 -0.00055 1.94427 A21 1.90982 0.00002 -0.00076 0.00034 -0.00043 1.90939 A22 1.94613 -0.00005 0.00026 -0.00030 -0.00004 1.94609 A23 1.85996 0.00003 -0.00036 0.00010 -0.00026 1.85970 A24 1.93533 0.00002 0.00066 0.00027 0.00093 1.93625 A25 1.86380 -0.00002 0.00036 -0.00000 0.00036 1.86416 A26 2.14529 0.00001 -0.00057 0.00023 -0.00035 2.14494 A27 2.01042 -0.00003 0.00051 -0.00021 0.00031 2.01073 A28 2.12744 0.00002 0.00006 -0.00001 0.00005 2.12750 A29 2.12521 0.00002 0.00026 0.00013 0.00038 2.12560 A30 2.12861 -0.00001 -0.00006 0.00042 0.00035 2.12897 A31 1.99702 0.00001 -0.00008 0.00084 0.00076 1.99778 A32 1.85483 0.00035 0.00016 -0.00014 0.00003 1.85485 A33 1.91680 0.00041 0.00040 0.00023 0.00063 1.91743 A34 1.89789 -0.00020 0.00020 -0.00055 -0.00035 1.89754 A35 1.98498 -0.00102 -0.00041 -0.00006 -0.00047 1.98451 A36 1.91540 0.00019 0.00003 0.00022 0.00025 1.91565 A37 1.89235 0.00029 -0.00035 0.00026 -0.00009 1.89226 A38 2.10475 0.00041 0.00004 0.00028 0.00032 2.10508 A39 2.02507 -0.00080 -0.00022 -0.00021 -0.00043 2.02464 A40 2.15294 0.00039 0.00020 -0.00008 0.00011 2.15305 A41 1.94166 -0.00016 -0.00046 0.00089 0.00044 1.94210 A42 1.88273 0.00050 -0.00014 0.00017 0.00003 1.88276 A43 1.93598 -0.00036 0.00011 -0.00040 -0.00029 1.93568 A44 1.87649 0.00009 0.00018 0.00004 0.00022 1.87672 A45 1.90795 -0.00001 0.00022 -0.00041 -0.00019 1.90776 A46 1.91792 -0.00004 0.00008 -0.00027 -0.00019 1.91774 A47 1.80779 -0.00082 -0.00022 -0.00054 -0.00077 1.80702 A48 2.13239 0.00030 0.00057 -0.00002 0.00053 2.13291 A49 2.06065 -0.00028 0.00006 0.00036 0.00039 2.06104 A50 2.06319 -0.00002 0.00015 0.00055 0.00067 2.06385 A51 2.00131 -0.00010 0.00049 -0.00027 0.00022 2.00153 A52 1.93577 0.00008 -0.00024 0.00028 0.00004 1.93581 A53 1.86568 -0.00006 -0.00009 -0.00043 -0.00052 1.86516 A54 1.87025 -0.00004 -0.00065 0.00019 -0.00046 1.86979 A55 1.89778 0.00013 0.00051 0.00002 0.00052 1.89831 A56 1.89043 -0.00001 -0.00000 0.00022 0.00022 1.89065 A57 2.14548 0.00002 -0.00034 0.00025 -0.00010 2.14539 A58 1.95892 -0.00002 0.00085 -0.00049 0.00035 1.95927 A59 2.17873 0.00000 -0.00052 0.00024 -0.00028 2.17844 A60 1.92348 0.00033 -0.00135 0.00057 -0.00078 1.92270 A61 2.12928 0.00005 -0.00007 -0.00018 -0.00024 2.12903 A62 2.08818 0.00002 -0.00017 0.00013 -0.00005 2.08813 A63 2.03826 -0.00007 -0.00030 -0.00033 -0.00063 2.03763 A64 2.01374 0.00005 0.00046 0.00015 0.00062 2.01436 A65 1.93689 -0.00008 0.00023 -0.00065 -0.00042 1.93647 A66 1.88309 -0.00001 0.00025 0.00020 0.00045 1.88354 A67 1.87035 0.00003 -0.00014 0.00001 -0.00013 1.87021 A68 1.87588 -0.00002 -0.00034 0.00003 -0.00031 1.87557 A69 1.87892 0.00003 -0.00055 0.00030 -0.00026 1.87867 A70 2.15152 0.00015 -0.00041 0.00038 -0.00003 2.15149 A71 1.97527 -0.00011 0.00045 -0.00037 0.00007 1.97534 A72 2.15624 -0.00004 -0.00002 -0.00001 -0.00002 2.15622 A73 1.84792 0.00000 -0.00012 -0.00005 -0.00018 1.84775 A74 2.15346 0.00025 0.00015 -0.00006 0.00009 2.15355 A75 1.98320 -0.00007 0.00009 0.00020 0.00029 1.98349 A76 2.14650 -0.00018 -0.00024 -0.00014 -0.00038 2.14612 A77 1.94397 -0.00001 -0.00018 -0.00011 -0.00029 1.94368 A78 1.91386 -0.00036 -0.00021 0.00010 -0.00011 1.91375 A79 1.87822 0.00014 0.00028 0.00022 0.00050 1.87873 A80 1.93312 0.00032 0.00014 0.00005 0.00019 1.93331 A81 1.86384 -0.00013 0.00002 -0.00013 -0.00011 1.86373 A82 1.92965 0.00004 -0.00004 -0.00014 -0.00018 1.92947 A83 2.14826 -0.00032 -0.00003 -0.00028 -0.00029 2.14797 A84 2.05425 0.00016 -0.00010 0.00015 0.00008 2.05433 A85 2.08004 0.00017 0.00005 0.00013 0.00020 2.08025 A86 1.94475 0.00076 -0.00015 0.00011 -0.00004 1.94471 A87 1.90665 -0.00013 0.00004 0.00022 0.00025 1.90690 A88 1.93242 -0.00022 0.00013 -0.00017 -0.00004 1.93238 A89 1.89807 -0.00026 -0.00014 0.00027 0.00013 1.89821 A90 1.90595 -0.00022 0.00004 -0.00036 -0.00033 1.90562 A91 1.87435 0.00005 0.00008 -0.00006 0.00002 1.87437 A92 1.76688 -0.00196 -0.00029 -0.00006 -0.00035 1.76653 A93 1.96461 0.00009 -0.00002 0.00018 0.00016 1.96477 A94 1.90376 0.00002 -0.00027 -0.00062 -0.00089 1.90287 A95 1.87467 -0.00000 0.00013 0.00050 0.00062 1.87529 A96 1.92920 -0.00010 -0.00009 -0.00008 -0.00016 1.92904 A97 1.89601 -0.00006 0.00035 -0.00033 0.00002 1.89603 A98 1.89357 0.00005 -0.00009 0.00038 0.00029 1.89386 A99 2.17743 0.00011 -0.00002 0.00008 0.00006 2.17749 A100 1.95848 -0.00007 0.00006 -0.00021 -0.00015 1.95833 A101 2.14701 -0.00004 -0.00003 0.00019 0.00016 2.14717 A102 1.86016 -0.00002 0.00000 -0.00007 -0.00006 1.86010 A103 1.91175 0.00004 0.00005 0.00019 0.00024 1.91199 A104 1.88656 0.00011 -0.00027 0.00045 0.00018 1.88674 A105 1.83511 -0.00008 0.00017 -0.00017 -0.00000 1.83510 A106 1.94959 0.00006 -0.00001 0.00064 0.00063 1.95022 A107 1.90905 -0.00001 0.00003 -0.00034 -0.00031 1.90874 A108 1.90877 -0.00001 0.00008 0.00012 0.00019 1.90896 A109 1.92956 -0.00002 -0.00009 -0.00042 -0.00051 1.92905 A110 1.89641 -0.00001 -0.00002 0.00025 0.00023 1.89664 A111 1.86855 -0.00001 0.00001 -0.00028 -0.00026 1.86829 A112 1.95979 -0.00006 -0.00011 -0.00030 -0.00041 1.95938 A113 1.93511 -0.00001 -0.00003 -0.00005 -0.00009 1.93502 A114 1.88887 0.00004 0.00019 0.00022 0.00041 1.88928 A115 1.93022 0.00004 0.00006 0.00013 0.00019 1.93041 A116 1.87826 0.00001 0.00002 0.00005 0.00007 1.87833 A117 1.86784 -0.00002 -0.00012 -0.00002 -0.00014 1.86769 A118 2.02288 0.00008 0.00023 0.00007 0.00030 2.02318 A119 2.12053 -0.00013 -0.00000 0.00010 0.00010 2.12063 A120 2.13936 0.00004 -0.00022 -0.00014 -0.00036 2.13899 D1 -0.73668 -0.00003 0.00221 0.00361 0.00582 -0.73086 D2 -2.93227 0.00012 0.00241 0.00353 0.00594 -2.92633 D3 1.24967 0.00002 0.00223 0.00377 0.00599 1.25566 D4 -2.80267 -0.00004 0.00151 0.00349 0.00500 -2.79767 D5 1.28493 0.00012 0.00170 0.00341 0.00511 1.29004 D6 -0.81632 0.00002 0.00152 0.00365 0.00517 -0.81115 D7 0.51416 -0.00008 -0.00308 -0.00812 -0.01120 0.50296 D8 -2.67006 -0.00016 -0.00305 -0.00730 -0.01034 -2.68040 D9 2.64385 -0.00007 -0.00313 -0.00829 -0.01141 2.63244 D10 -0.54036 -0.00016 -0.00309 -0.00746 -0.01056 -0.55091 D11 -1.58061 -0.00014 -0.00323 -0.00845 -0.01168 -1.59229 D12 1.51836 -0.00022 -0.00320 -0.00762 -0.01082 1.50754 D13 -2.83138 -0.00011 -0.00285 -0.00177 -0.00462 -2.83600 D14 -0.74186 0.00000 -0.00293 -0.00197 -0.00490 -0.74676 D15 1.26155 0.00001 -0.00319 -0.00240 -0.00560 1.25596 D16 1.34895 -0.00025 -0.00279 -0.00192 -0.00471 1.34423 D17 -2.84472 -0.00013 -0.00287 -0.00213 -0.00500 -2.84971 D18 -0.84131 -0.00012 -0.00313 -0.00256 -0.00569 -0.84700 D19 -0.67240 -0.00009 -0.00261 -0.00178 -0.00439 -0.67679 D20 1.41712 0.00003 -0.00269 -0.00198 -0.00467 1.41245 D21 -2.86265 0.00004 -0.00295 -0.00241 -0.00537 -2.86802 D22 -3.09904 0.00009 0.00010 0.00026 0.00036 -3.09868 D23 0.00090 0.00001 0.00013 0.00108 0.00121 0.00211 D24 2.89527 0.00002 0.00066 -0.00526 -0.00460 2.89067 D25 0.84284 -0.00003 0.00170 -0.00538 -0.00368 0.83916 D26 -1.21512 0.00001 0.00158 -0.00540 -0.00383 -1.21895 D27 0.80586 -0.00001 0.00065 -0.00494 -0.00429 0.80157 D28 -1.24657 -0.00006 0.00169 -0.00506 -0.00337 -1.24994 D29 2.97866 -0.00002 0.00157 -0.00509 -0.00352 2.97514 D30 -1.21026 -0.00002 0.00099 -0.00483 -0.00384 -1.21410 D31 3.02049 -0.00007 0.00203 -0.00495 -0.00292 3.01757 D32 0.96253 -0.00003 0.00191 -0.00498 -0.00307 0.95946 D33 -0.65621 -0.00008 -0.00022 -0.00749 -0.00772 -0.66392 D34 2.49443 -0.00011 -0.00057 -0.00931 -0.00987 2.48456 D35 1.42612 -0.00004 -0.00148 -0.00723 -0.00871 1.41741 D36 -1.70643 -0.00007 -0.00182 -0.00904 -0.01086 -1.71729 D37 -2.83506 -0.00003 -0.00092 -0.00703 -0.00795 -2.84301 D38 0.31558 -0.00005 -0.00126 -0.00885 -0.01011 0.30547 D39 2.98929 0.00008 -0.00001 0.00336 0.00335 2.99264 D40 0.13332 -0.00002 -0.00051 -0.00282 -0.00333 0.12999 D41 -0.14335 0.00005 -0.00035 0.00157 0.00122 -0.14213 D42 -2.99933 -0.00005 -0.00085 -0.00461 -0.00546 -3.00479 D43 -2.75404 -0.00041 -0.00135 -0.00049 -0.00184 -2.75588 D44 1.37491 0.00037 -0.00119 -0.00046 -0.00165 1.37326 D45 -0.69320 -0.00010 -0.00112 -0.00058 -0.00171 -0.69490 D46 0.12191 -0.00031 -0.00088 0.00520 0.00432 0.12623 D47 -2.03232 0.00047 -0.00073 0.00523 0.00450 -2.02781 D48 2.18275 -0.00001 -0.00066 0.00511 0.00445 2.18720 D49 -0.10640 -0.00015 -0.00351 -0.00030 -0.00381 -0.11021 D50 3.00487 0.00003 -0.00266 -0.00089 -0.00355 3.00132 D51 2.00454 -0.00001 -0.00314 -0.00014 -0.00328 2.00126 D52 -1.16737 0.00017 -0.00230 -0.00073 -0.00303 -1.17040 D53 -2.15562 -0.00020 -0.00385 0.00031 -0.00354 -2.15916 D54 0.95565 -0.00002 -0.00301 -0.00027 -0.00328 0.95237 D55 -2.73801 -0.00030 0.00178 -0.00172 0.00006 -2.73796 D56 -0.68394 0.00002 0.00165 -0.00106 0.00059 -0.68335 D57 1.41736 0.00007 0.00173 -0.00153 0.00020 1.41756 D58 1.46930 -0.00037 0.00155 -0.00167 -0.00011 1.46918 D59 -2.75982 -0.00004 0.00143 -0.00101 0.00042 -2.75940 D60 -0.65852 0.00001 0.00151 -0.00148 0.00003 -0.65849 D61 -0.66648 -0.00014 0.00205 -0.00210 -0.00005 -0.66654 D62 1.38758 0.00019 0.00193 -0.00145 0.00048 1.38806 D63 -2.79430 0.00024 0.00201 -0.00191 0.00009 -2.79421 D64 3.05951 -0.00020 0.00158 0.00231 0.00389 3.06340 D65 0.16987 -0.00023 -0.00176 -0.00182 -0.00358 0.16629 D66 -0.11333 -0.00001 0.00244 0.00171 0.00416 -0.10917 D67 -3.00297 -0.00004 -0.00089 -0.00242 -0.00331 -3.00628 D68 -2.79198 0.00101 0.00019 0.00243 0.00262 -2.78936 D69 1.43336 0.00044 0.00050 0.00170 0.00221 1.43557 D70 -0.64797 0.00044 0.00017 0.00224 0.00241 -0.64556 D71 1.41529 -0.00026 0.00094 0.00160 0.00254 1.41783 D72 -1.91384 -0.00015 -0.00064 -0.00109 -0.00173 -1.91558 D73 2.24821 -0.00009 0.00005 -0.00137 -0.00132 2.24688 D74 0.19083 -0.00009 0.00024 -0.00154 -0.00130 0.18952 D75 0.97544 -0.00017 0.00270 0.00302 0.00572 0.98116 D76 -1.14569 -0.00010 0.00338 0.00274 0.00612 -1.13957 D77 3.08011 -0.00010 0.00358 0.00257 0.00615 3.08626 D78 -2.54268 -0.00006 0.00089 0.00216 0.00305 -2.53962 D79 0.60948 0.00000 0.00279 0.00287 0.00566 0.61514 D80 -0.38611 -0.00005 0.00042 0.00250 0.00291 -0.38320 D81 2.76605 0.00001 0.00231 0.00320 0.00551 2.77156 D82 1.65365 -0.00001 0.00033 0.00287 0.00320 1.65685 D83 -1.47737 0.00005 0.00222 0.00358 0.00580 -1.47157 D84 -3.03673 0.00002 0.00241 0.00158 0.00399 -3.03273 D85 0.11567 0.00008 0.00435 0.00230 0.00665 0.12233 D86 1.78629 -0.00008 -0.00348 -0.00602 -0.00950 1.77679 D87 -2.36554 -0.00006 -0.00314 -0.00641 -0.00955 -2.37509 D88 -0.31101 -0.00008 -0.00353 -0.00630 -0.00983 -0.32084 D89 -1.09757 -0.00007 -0.00096 -0.00421 -0.00516 -1.10273 D90 1.03379 -0.00006 -0.00062 -0.00460 -0.00522 1.02857 D91 3.08832 -0.00007 -0.00101 -0.00449 -0.00550 3.08282 D92 0.15201 -0.00004 0.00124 0.00005 0.00129 0.15330 D93 -2.99659 -0.00005 0.00056 0.00051 0.00107 -2.99552 D94 3.04283 -0.00004 -0.00120 -0.00165 -0.00284 3.03999 D95 -0.10577 -0.00005 -0.00188 -0.00119 -0.00307 -0.10884 D96 2.89996 -0.00006 -0.00192 0.00119 -0.00073 2.89923 D97 -0.26024 0.00004 -0.00099 0.00126 0.00027 -0.25996 D98 0.73334 -0.00001 -0.00242 0.00192 -0.00050 0.73284 D99 -2.42686 0.00009 -0.00150 0.00200 0.00050 -2.42635 D100 -1.28199 -0.00006 -0.00155 0.00156 0.00001 -1.28198 D101 1.84100 0.00004 -0.00062 0.00164 0.00102 1.84202 D102 -3.11758 -0.00007 -0.00113 -0.00022 -0.00134 -3.11892 D103 0.00535 0.00003 -0.00020 -0.00013 -0.00034 0.00502 D104 1.15862 -0.00010 0.00204 0.00165 0.00369 1.16231 D105 -2.97852 0.00005 0.00194 0.00171 0.00366 -2.97486 D106 -0.87871 -0.00003 0.00194 0.00174 0.00368 -0.87503 D107 -1.98995 -0.00011 0.00136 0.00211 0.00347 -1.98648 D108 0.15610 0.00004 0.00126 0.00217 0.00343 0.15954 D109 2.25591 -0.00003 0.00126 0.00219 0.00346 2.25937 D110 -1.42625 -0.00005 0.00063 0.00050 0.00113 -1.42511 D111 1.75407 -0.00013 0.00073 0.00057 0.00129 1.75537 D112 2.72195 0.00019 0.00093 0.00041 0.00135 2.72330 D113 -0.38091 0.00012 0.00103 0.00048 0.00151 -0.37941 D114 0.61982 0.00003 0.00088 0.00063 0.00152 0.62134 D115 -2.48304 -0.00004 0.00098 0.00070 0.00168 -2.48137 D116 3.04973 -0.00002 0.00243 0.00140 0.00383 3.05356 D117 0.95216 -0.00009 0.00267 0.00085 0.00352 0.95568 D118 -1.10853 0.00007 0.00247 0.00089 0.00336 -1.10517 D119 -1.08100 -0.00007 0.00215 0.00136 0.00351 -1.07749 D120 3.10461 -0.00013 0.00239 0.00081 0.00320 3.10782 D121 1.04392 0.00003 0.00218 0.00086 0.00304 1.04696 D122 0.98150 0.00000 0.00224 0.00114 0.00339 0.98488 D123 -1.11607 -0.00006 0.00248 0.00060 0.00308 -1.11299 D124 3.10642 0.00010 0.00228 0.00064 0.00292 3.10934 D125 -3.10306 -0.00000 -0.00018 0.00162 0.00144 -3.10162 D126 0.06888 0.00002 -0.00023 0.00038 0.00015 0.06903 D127 -0.00074 0.00007 -0.00027 0.00155 0.00128 0.00054 D128 -3.11198 0.00009 -0.00033 0.00032 -0.00001 -3.11200 D129 -3.11776 -0.00002 0.00347 -0.00583 -0.00236 -3.12013 D130 -1.01515 0.00011 0.00334 -0.00532 -0.00199 -1.01713 D131 1.02522 -0.00010 0.00338 -0.00544 -0.00207 1.02316 D132 -0.28591 0.00013 -0.00374 -0.00293 -0.00666 -0.29258 D133 2.87995 -0.00008 -0.00469 -0.00564 -0.01032 2.86963 D134 1.86203 0.00008 -0.00405 -0.00335 -0.00740 1.85463 D135 -1.25529 -0.00014 -0.00500 -0.00606 -0.01106 -1.26635 D136 -2.37214 0.00015 -0.00424 -0.00294 -0.00719 -2.37933 D137 0.79372 -0.00007 -0.00519 -0.00566 -0.01085 0.78288 D138 -1.21825 0.00007 0.00212 0.00418 0.00630 -1.21195 D139 0.77229 0.00005 0.00219 0.00432 0.00651 0.77880 D140 2.93129 0.00005 0.00255 0.00490 0.00745 2.93874 D141 -1.36135 0.00004 0.00262 0.00504 0.00766 -1.35369 D142 0.85554 0.00009 0.00250 0.00468 0.00718 0.86272 D143 2.84608 0.00007 0.00257 0.00482 0.00739 2.85348 D144 3.06174 -0.00001 0.00066 -0.00429 -0.00362 3.05811 D145 0.91976 -0.00002 0.00076 -0.00395 -0.00318 0.91658 D146 -1.12147 0.00000 0.00068 -0.00348 -0.00280 -1.12427 D147 -1.05252 0.00005 0.00040 -0.00453 -0.00414 -1.05665 D148 3.08870 0.00005 0.00049 -0.00419 -0.00370 3.08500 D149 1.04746 0.00006 0.00041 -0.00373 -0.00332 1.04415 D150 1.02472 -0.00005 0.00072 -0.00475 -0.00404 1.02068 D151 -1.11725 -0.00005 0.00081 -0.00441 -0.00360 -1.12085 D152 3.12469 -0.00004 0.00073 -0.00395 -0.00321 3.12148 D153 3.10046 0.00012 0.00109 0.00095 0.00205 3.10251 D154 -0.01735 -0.00009 0.00017 -0.00170 -0.00154 -0.01889 D155 2.91927 -0.00000 0.00001 0.00094 0.00095 2.92022 D156 -1.19494 0.00000 -0.00003 0.00085 0.00083 -1.19411 D157 0.84862 -0.00000 -0.00008 0.00092 0.00085 0.84947 D158 -1.23369 0.00001 -0.00002 0.00065 0.00063 -1.23305 D159 0.93528 0.00001 -0.00005 0.00056 0.00051 0.93579 D160 2.97884 0.00001 -0.00010 0.00064 0.00053 2.97937 D161 0.81207 -0.00002 -0.00007 0.00023 0.00016 0.81223 D162 2.98105 -0.00001 -0.00010 0.00013 0.00004 2.98108 D163 -1.25858 -0.00002 -0.00015 0.00021 0.00006 -1.25852 D164 2.60817 -0.00003 -0.00032 -0.00367 -0.00398 2.60419 D165 -0.56413 -0.00005 -0.00026 -0.00241 -0.00267 -0.56680 D166 0.43650 -0.00000 -0.00023 -0.00348 -0.00371 0.43278 D167 -2.73581 -0.00002 -0.00017 -0.00222 -0.00240 -2.73820 D168 -1.59812 -0.00001 -0.00013 -0.00355 -0.00368 -1.60180 D169 1.51276 -0.00003 -0.00007 -0.00230 -0.00236 1.51040 Item Value Threshold Converged? Maximum Force 0.001956 0.002500 YES RMS Force 0.000196 0.001667 YES Maximum Displacement 0.071410 0.010000 NO RMS Displacement 0.013306 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.170468 -3.793665 0.734372 2 6 0 8.862485 -2.364315 0.741261 3 6 0 9.226710 -1.844208 2.130136 4 8 0 10.092947 -2.323117 2.829097 5 8 0 8.523083 -0.749726 2.506241 6 6 0 7.398632 -2.151880 0.313706 7 6 0 7.042600 -0.727777 -0.130643 8 6 0 5.700970 -0.690330 -0.858195 9 8 0 5.334581 -1.574817 -1.628421 10 7 0 4.930575 0.406034 -0.600523 11 6 0 3.719450 0.679376 -1.345494 12 6 0 3.451179 2.196187 -1.195801 13 8 0 4.142178 2.882966 -0.446775 14 6 0 2.562843 -0.214417 -0.818993 15 16 0 1.241221 -0.433594 -2.105646 16 7 0 2.449420 2.701566 -1.959650 17 6 0 2.020365 4.084506 -1.856798 18 6 0 0.640532 4.279657 -1.228480 19 8 0 -0.120715 5.156305 -1.571637 20 8 0 0.392700 3.386073 -0.258670 21 7 0 -3.616962 1.771184 2.047218 22 6 0 -4.248883 2.950644 2.593723 23 6 0 -5.642981 3.255035 2.055718 24 8 0 -6.395277 4.046232 2.573654 25 8 0 -5.941471 2.566327 0.930027 26 6 0 -2.663984 1.847129 1.091934 27 8 0 -2.150636 2.908561 0.727627 28 6 0 -2.264412 0.466008 0.498074 29 7 0 -3.369913 -0.131586 -0.253027 30 6 0 -1.033043 0.625323 -0.387046 31 16 0 -0.425380 -1.009529 -0.999012 32 6 0 -7.295595 -3.122890 -0.832577 33 6 0 -7.790597 -4.469875 -0.299291 34 8 0 -8.776770 -4.620391 0.388044 35 8 0 -6.981348 -5.492307 -0.662228 36 7 0 -8.319201 -2.084573 -0.768382 37 6 0 -6.040576 -2.696587 -0.037433 38 6 0 -5.423320 -1.412164 -0.597811 39 6 0 -4.389680 -0.813166 0.340787 40 8 0 -4.475577 -0.904596 1.569739 41 1 0 10.058579 -3.949365 1.206689 42 1 0 9.260739 -4.121713 -0.224171 43 1 0 9.505703 -1.772208 0.055823 44 1 0 8.873265 -0.496625 3.381933 45 1 0 7.205742 -2.817295 -0.534438 46 1 0 6.734261 -2.484090 1.119306 47 1 0 7.797666 -0.368611 -0.846494 48 1 0 7.049571 -0.031627 0.711997 49 1 0 5.277203 1.191423 -0.058804 50 1 0 3.893089 0.435390 -2.402843 51 1 0 2.974393 -1.199456 -0.600120 52 1 0 2.120233 0.212614 0.084618 53 1 0 1.852904 2.049780 -2.456829 54 1 0 1.996176 4.559933 -2.841226 55 1 0 2.763342 4.602615 -1.242601 56 1 0 -0.541252 3.475142 0.056762 57 1 0 -4.037379 0.852862 2.205759 58 1 0 -4.331154 2.881495 3.682610 59 1 0 -3.612894 3.810798 2.363182 60 1 0 -6.837326 2.854729 0.670273 61 1 0 -2.051041 -0.207214 1.336817 62 1 0 -3.347857 -0.056925 -1.261372 63 1 0 -0.238604 1.102402 0.185214 64 1 0 -1.252268 1.270100 -1.242209 65 1 0 -7.010110 -3.269326 -1.881719 66 1 0 -7.349882 -6.298267 -0.252309 67 1 0 -9.053624 -2.287590 -1.444729 68 1 0 -8.773341 -2.142871 0.143961 69 1 0 -5.308839 -3.511404 -0.049657 70 1 0 -6.314230 -2.526325 1.009860 71 1 0 -4.988175 -1.588031 -1.590007 72 1 0 -6.224751 -0.672709 -0.725057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913734 0.0256767 0.0221922 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4949.7333347924 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08846192 A.U. after 10 cycles Convg = 0.4907D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001221159 RMS 0.000150824 Step number 46 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 6.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00166 0.00203 0.00233 0.00245 Eigenvalues --- 0.00285 0.00327 0.00443 0.00469 0.00572 Eigenvalues --- 0.00681 0.00731 0.00961 0.01338 0.01397 Eigenvalues --- 0.01429 0.01468 0.01520 0.01679 0.01794 Eigenvalues --- 0.01939 0.02003 0.02130 0.02184 0.02263 Eigenvalues --- 0.02315 0.02340 0.02370 0.02511 0.02757 Eigenvalues --- 0.02848 0.02945 0.03037 0.03456 0.03469 Eigenvalues --- 0.03545 0.03619 0.03880 0.03965 0.03984 Eigenvalues --- 0.04011 0.04132 0.04261 0.04282 0.04391 Eigenvalues --- 0.04441 0.04635 0.04670 0.04752 0.04769 Eigenvalues --- 0.04805 0.04879 0.04996 0.05184 0.05264 Eigenvalues --- 0.05320 0.05366 0.05470 0.05499 0.05543 Eigenvalues --- 0.05590 0.05645 0.05690 0.05799 0.06114 Eigenvalues --- 0.06575 0.06967 0.07131 0.07145 0.07277 Eigenvalues --- 0.07806 0.08104 0.08510 0.08893 0.09592 Eigenvalues --- 0.09597 0.10632 0.10756 0.11233 0.11342 Eigenvalues --- 0.12065 0.12396 0.12789 0.12883 0.12941 Eigenvalues --- 0.13736 0.14018 0.14264 0.15365 0.15565 Eigenvalues --- 0.15732 0.15900 0.15997 0.16005 0.16013 Eigenvalues --- 0.16035 0.16041 0.16092 0.16240 0.16739 Eigenvalues --- 0.17309 0.17539 0.18528 0.18711 0.19166 Eigenvalues --- 0.19510 0.19845 0.20137 0.21246 0.21812 Eigenvalues --- 0.21885 0.22079 0.22154 0.22265 0.22635 Eigenvalues --- 0.22946 0.23357 0.23523 0.23673 0.24112 Eigenvalues --- 0.24791 0.24830 0.24955 0.24990 0.25022 Eigenvalues --- 0.25039 0.25064 0.25120 0.25156 0.25223 Eigenvalues --- 0.25535 0.25655 0.25944 0.26495 0.26719 Eigenvalues --- 0.26945 0.27165 0.27231 0.27564 0.27765 Eigenvalues --- 0.27903 0.28074 0.31180 0.32960 0.34132 Eigenvalues --- 0.34178 0.34221 0.34230 0.34262 0.34294 Eigenvalues --- 0.34305 0.34308 0.34341 0.34385 0.34391 Eigenvalues --- 0.34428 0.34457 0.34462 0.34489 0.34502 Eigenvalues --- 0.34536 0.34656 0.34781 0.34947 0.35404 Eigenvalues --- 0.35608 0.35810 0.37254 0.37688 0.38221 Eigenvalues --- 0.38335 0.38544 0.38859 0.39515 0.43378 Eigenvalues --- 0.43928 0.43945 0.44007 0.44093 0.45300 Eigenvalues --- 0.46617 0.47280 0.51231 0.60280 0.60898 Eigenvalues --- 0.61222 0.62417 0.64335 0.65870 0.66638 Eigenvalues --- 0.66938 0.71014 0.75070 0.76677 0.76922 Eigenvalues --- 0.79466 0.81111 0.90108 0.91461 0.92250 Eigenvalues --- 0.92943 0.93400 0.93651 0.94159 0.94256 Eigenvalues --- 0.94409 0.96003 1.01196 1.22537 4.71025 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.10586 -0.53551 -1.14138 0.19559 0.27706 DIIS coeff's: 0.13263 0.01562 0.00812 -0.08155 0.06507 DIIS coeff's: -0.09429 0.05278 Cosine: 0.974 > 0.500 Length: 1.040 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02049347 RMS(Int)= 0.00021026 Iteration 2 RMS(Cart)= 0.00035599 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76310 0.00004 -0.00070 -0.00028 -0.00098 2.76212 R2 1.92350 -0.00001 -0.00016 0.00009 -0.00007 1.92343 R3 1.92211 0.00001 -0.00020 -0.00002 -0.00023 1.92188 R4 2.88587 -0.00004 0.00001 -0.00052 -0.00051 2.88536 R5 2.90969 0.00003 0.00026 0.00059 0.00085 2.91054 R6 2.09934 -0.00004 0.00009 -0.00005 0.00004 2.09937 R7 2.28982 0.00011 0.00009 -0.00003 0.00006 2.28988 R8 2.55947 -0.00020 0.00016 -0.00021 -0.00005 2.55942 R9 1.84529 -0.00001 -0.00005 -0.00008 -0.00013 1.84516 R10 2.89830 -0.00012 -0.00011 0.00020 0.00009 2.89839 R11 2.06952 -0.00000 -0.00015 0.00009 -0.00007 2.06945 R12 2.07073 -0.00005 0.00020 0.00011 0.00031 2.07104 R13 2.88498 0.00012 -0.00034 0.00008 -0.00026 2.88472 R14 2.08004 -0.00006 -0.00012 -0.00011 -0.00023 2.07981 R15 2.06553 0.00014 -0.00001 -0.00004 -0.00005 2.06548 R16 2.32199 0.00001 0.00023 0.00005 0.00029 2.32227 R17 2.57857 -0.00012 -0.00055 -0.00018 -0.00073 2.57784 R18 2.73620 0.00029 -0.00016 0.00000 -0.00015 2.73605 R19 1.91828 0.00002 -0.00009 -0.00024 -0.00033 1.91795 R20 2.92456 -0.00002 -0.00059 0.00009 -0.00050 2.92406 R21 2.93596 -0.00036 0.00042 -0.00060 -0.00018 2.93578 R22 2.07669 -0.00005 -0.00007 -0.00015 -0.00021 2.07648 R23 2.32228 -0.00014 0.00004 -0.00020 -0.00016 2.32212 R24 2.56502 0.00016 -0.00004 0.00004 -0.00000 2.56502 R25 3.51011 -0.00004 -0.00046 0.00020 -0.00026 3.50985 R26 2.05935 0.00002 0.00003 0.00003 0.00006 2.05941 R27 2.06558 0.00001 -0.00004 0.00011 0.00008 2.06565 R28 3.93404 0.00002 -0.00025 0.00056 0.00031 3.93434 R29 2.74316 -0.00009 -0.00016 -0.00028 -0.00044 2.74272 R30 1.91585 -0.00007 -0.00021 -0.00015 -0.00036 1.91549 R31 2.88875 0.00005 -0.00086 0.00019 -0.00067 2.88808 R32 2.06639 0.00002 0.00002 -0.00004 -0.00002 2.06637 R33 2.06810 0.00003 0.00010 0.00011 0.00020 2.06830 R34 2.28787 -0.00005 -0.00014 0.00002 -0.00012 2.28775 R35 2.53565 -0.00020 0.00129 -0.00021 0.00109 2.53673 R36 1.87044 -0.00003 0.00049 -0.00018 0.00031 1.87075 R37 2.73137 0.00017 -0.00047 0.00027 -0.00020 2.73117 R38 2.55393 0.00009 0.00021 -0.00013 0.00008 2.55401 R39 1.93196 -0.00016 0.00016 -0.00013 0.00003 1.93199 R40 2.88182 0.00016 -0.00009 0.00025 0.00016 2.88199 R41 2.06770 -0.00001 -0.00007 -0.00005 -0.00012 2.06758 R42 2.06793 -0.00005 0.00009 -0.00010 -0.00001 2.06792 R43 2.28352 0.00000 0.00017 -0.00007 0.00010 2.28362 R44 2.55679 -0.00018 -0.00009 -0.00020 -0.00029 2.55650 R45 1.84498 -0.00003 -0.00006 -0.00004 -0.00010 1.84488 R46 2.33202 0.00012 0.00006 -0.00008 -0.00001 2.33200 R47 2.93961 -0.00011 -0.00035 -0.00011 -0.00046 2.93916 R48 2.76663 -0.00019 0.00034 -0.00020 0.00014 2.76677 R49 2.88150 -0.00001 -0.00028 0.00051 0.00023 2.88173 R50 2.07203 -0.00000 -0.00014 0.00002 -0.00012 2.07191 R51 2.57523 0.00002 -0.00054 0.00000 -0.00054 2.57469 R52 1.91117 -0.00002 0.00001 -0.00006 -0.00004 1.91112 R53 3.49293 -0.00000 0.00038 -0.00012 0.00027 3.49319 R54 2.05817 0.00002 0.00026 0.00001 0.00027 2.05844 R55 2.06586 -0.00003 -0.00004 -0.00015 -0.00019 2.06567 R56 2.89306 0.00001 -0.00008 -0.00018 -0.00026 2.89280 R57 2.75796 -0.00007 -0.00014 -0.00013 -0.00026 2.75770 R58 2.92087 -0.00006 0.00009 -0.00054 -0.00045 2.92042 R59 2.07323 0.00000 -0.00018 0.00001 -0.00017 2.07306 R60 2.28932 -0.00003 -0.00011 -0.00006 -0.00017 2.28915 R61 2.55775 0.00022 0.00058 0.00012 0.00070 2.55845 R62 1.84519 -0.00002 -0.00008 -0.00002 -0.00010 1.84509 R63 1.92533 0.00002 0.00012 0.00005 0.00016 1.92550 R64 1.92901 -0.00005 0.00004 -0.00003 0.00001 1.92902 R65 2.89367 -0.00002 0.00029 -0.00004 0.00025 2.89392 R66 2.06967 -0.00001 0.00008 0.00008 0.00015 2.06983 R67 2.07069 0.00001 0.00009 -0.00005 0.00004 2.07073 R68 2.87100 0.00011 -0.00002 0.00012 0.00010 2.87110 R69 2.07417 0.00001 0.00011 -0.00010 0.00000 2.07417 R70 2.07464 0.00000 -0.00016 0.00002 -0.00015 2.07449 R71 2.33445 -0.00021 0.00023 -0.00006 0.00017 2.33462 A1 1.90829 -0.00001 0.00038 0.00060 0.00098 1.90928 A2 1.91603 -0.00001 0.00062 -0.00004 0.00058 1.91661 A3 1.88654 0.00001 0.00081 0.00012 0.00093 1.88747 A4 1.86187 0.00028 0.00208 0.00011 0.00219 1.86406 A5 1.91115 -0.00004 -0.00094 0.00012 -0.00082 1.91032 A6 1.97813 -0.00003 0.00059 0.00030 0.00088 1.97901 A7 2.01784 -0.00025 -0.00064 -0.00057 -0.00122 2.01662 A8 1.81473 -0.00004 -0.00041 0.00021 -0.00020 1.81453 A9 1.88136 0.00007 -0.00060 -0.00016 -0.00075 1.88061 A10 2.16579 0.00020 0.00144 0.00029 0.00174 2.16753 A11 1.98653 -0.00021 -0.00108 -0.00065 -0.00173 1.98480 A12 2.13009 0.00000 -0.00033 0.00022 -0.00011 2.12998 A13 1.84645 0.00008 0.00069 -0.00018 0.00051 1.84696 A14 2.01446 -0.00010 0.00201 0.00049 0.00250 2.01696 A15 1.87410 -0.00003 -0.00065 -0.00077 -0.00142 1.87267 A16 1.90757 0.00006 -0.00117 -0.00010 -0.00127 1.90630 A17 1.87436 0.00015 0.00004 -0.00015 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-0.01323 -0.00007 -0.01330 2.85633 D134 1.85463 -0.00001 -0.01274 -0.00229 -0.01503 1.83960 D135 -1.26635 -0.00004 -0.01422 -0.00012 -0.01434 -1.28069 D136 -2.37933 0.00007 -0.01210 -0.00205 -0.01416 -2.39349 D137 0.78288 0.00005 -0.01358 0.00011 -0.01347 0.76941 D138 -1.21195 0.00009 0.01131 0.00676 0.01807 -1.19389 D139 0.77880 0.00007 0.01151 0.00676 0.01827 0.79707 D140 2.93874 0.00000 0.01231 0.00618 0.01849 2.95722 D141 -1.35369 -0.00002 0.01251 0.00618 0.01868 -1.33501 D142 0.86272 0.00008 0.01243 0.00688 0.01931 0.88203 D143 2.85348 0.00006 0.01263 0.00688 0.01951 2.87299 D144 3.05811 0.00001 -0.00157 0.00755 0.00598 3.06409 D145 0.91658 -0.00001 -0.00109 0.00692 0.00583 0.92241 D146 -1.12427 -0.00002 -0.00046 0.00668 0.00623 -1.11805 D147 -1.05665 0.00011 -0.00166 0.00825 0.00659 -1.05006 D148 3.08500 0.00009 -0.00118 0.00762 0.00644 3.09144 D149 1.04415 0.00008 -0.00055 0.00738 0.00684 1.05098 D150 1.02068 -0.00002 -0.00240 0.00728 0.00488 1.02556 D151 -1.12085 -0.00004 -0.00192 0.00665 0.00473 -1.11612 D152 3.12148 -0.00004 -0.00129 0.00641 0.00513 3.12660 D153 3.10251 0.00001 0.00105 -0.00128 -0.00022 3.10228 D154 -0.01889 -0.00002 -0.00040 0.00084 0.00045 -0.01844 D155 2.92022 -0.00002 0.00093 0.00041 0.00133 2.92156 D156 -1.19411 -0.00002 0.00056 0.00042 0.00099 -1.19313 D157 0.84947 -0.00002 0.00068 0.00047 0.00114 0.85061 D158 -1.23305 0.00001 0.00069 0.00109 0.00179 -1.23127 D159 0.93579 0.00001 0.00033 0.00111 0.00144 0.93723 D160 2.97937 0.00001 0.00044 0.00116 0.00160 2.98097 D161 0.81223 0.00001 -0.00016 0.00143 0.00126 0.81350 D162 2.98108 0.00001 -0.00052 0.00144 0.00092 2.98200 D163 -1.25852 0.00001 -0.00041 0.00149 0.00107 -1.25745 D164 2.60419 -0.00000 -0.00258 -0.00435 -0.00694 2.59725 D165 -0.56680 -0.00005 -0.00202 -0.00402 -0.00604 -0.57284 D166 0.43278 0.00002 -0.00209 -0.00415 -0.00624 0.42655 D167 -2.73820 -0.00003 -0.00152 -0.00382 -0.00534 -2.74354 D168 -1.60180 -0.00001 -0.00199 -0.00444 -0.00643 -1.60824 D169 1.51040 -0.00005 -0.00142 -0.00411 -0.00554 1.50486 Item Value Threshold Converged? Maximum Force 0.001221 0.002500 YES RMS Force 0.000151 0.001667 YES Maximum Displacement 0.174694 0.010000 NO RMS Displacement 0.020544 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 9.137686 -3.810784 0.755814 2 6 0 8.851806 -2.377448 0.740232 3 6 0 9.232693 -1.836416 2.116289 4 8 0 10.075681 -2.330653 2.832838 5 8 0 8.575001 -0.702539 2.457074 6 6 0 7.387587 -2.150985 0.319563 7 6 0 7.042353 -0.727612 -0.135682 8 6 0 5.702218 -0.687216 -0.865542 9 8 0 5.338507 -1.567519 -1.642046 10 7 0 4.930780 0.407057 -0.604167 11 6 0 3.716550 0.680420 -1.343899 12 6 0 3.442519 2.194740 -1.182607 13 8 0 4.126200 2.877696 -0.423574 14 6 0 2.564448 -0.221288 -0.821312 15 16 0 1.238510 -0.435251 -2.104197 16 7 0 2.441578 2.701640 -1.946521 17 6 0 2.013172 4.084580 -1.844243 18 6 0 0.630105 4.280297 -1.224132 19 8 0 -0.132860 5.151040 -1.578117 20 8 0 0.381963 3.395116 -0.245935 21 7 0 -3.617987 1.773902 2.049602 22 6 0 -4.253361 2.953503 2.591505 23 6 0 -5.639858 3.264501 2.037627 24 8 0 -6.397882 4.052999 2.551437 25 8 0 -5.925066 2.583731 0.903876 26 6 0 -2.668440 1.849194 1.090797 27 8 0 -2.161176 2.910941 0.718988 28 6 0 -2.264429 0.467170 0.502705 29 7 0 -3.367096 -0.133278 -0.250426 30 6 0 -1.030130 0.625465 -0.378723 31 16 0 -0.425360 -1.009936 -0.992508 32 6 0 -7.283511 -3.135759 -0.830482 33 6 0 -7.776214 -4.480546 -0.289972 34 8 0 -8.754850 -4.627769 0.408600 35 8 0 -6.973066 -5.505621 -0.660306 36 7 0 -8.307943 -2.097997 -0.774121 37 6 0 -6.031294 -2.701985 -0.035422 38 6 0 -5.419885 -1.414828 -0.596291 39 6 0 -4.388739 -0.812054 0.342718 40 8 0 -4.478328 -0.899418 1.571793 41 1 0 10.019284 -3.974367 1.237494 42 1 0 9.228859 -4.154494 -0.197011 43 1 0 9.497704 -1.806518 0.039489 44 1 0 8.933471 -0.437708 3.325840 45 1 0 7.182846 -2.822157 -0.521191 46 1 0 6.725201 -2.469630 1.132466 47 1 0 7.800986 -0.379086 -0.852831 48 1 0 7.053387 -0.025447 0.701876 49 1 0 5.272063 1.186308 -0.050641 50 1 0 3.888907 0.445139 -2.403310 51 1 0 2.979727 -1.206699 -0.611178 52 1 0 2.123400 0.197315 0.087042 53 1 0 1.852762 2.051827 -2.454945 54 1 0 1.995580 4.561455 -2.828098 55 1 0 2.753274 4.600240 -1.224348 56 1 0 -0.555317 3.480247 0.061114 57 1 0 -4.036802 0.855133 2.209881 58 1 0 -4.349220 2.880056 3.678935 59 1 0 -3.612237 3.812761 2.372145 60 1 0 -6.817337 2.874711 0.635023 61 1 0 -2.053130 -0.204070 1.343479 62 1 0 -3.342694 -0.060342 -1.258820 63 1 0 -0.235918 1.100502 0.195816 64 1 0 -1.246259 1.271421 -1.233657 65 1 0 -6.996282 -3.286798 -1.878401 66 1 0 -7.338909 -6.310110 -0.245248 67 1 0 -9.049916 -2.314645 -1.438014 68 1 0 -8.751707 -2.139138 0.144249 69 1 0 -5.295108 -3.512914 -0.046232 70 1 0 -6.306522 -2.532359 1.011583 71 1 0 -4.984091 -1.589303 -1.588450 72 1 0 -6.224078 -0.678544 -0.723826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913210 0.0257241 0.0222064 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4950.9641552951 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08850051 A.U. after 11 cycles Convg = 0.4107D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000791137 RMS 0.000109940 Step number 47 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00103 0.00162 0.00194 0.00213 0.00235 Eigenvalues --- 0.00274 0.00331 0.00447 0.00467 0.00569 Eigenvalues --- 0.00660 0.00736 0.00959 0.01322 0.01381 Eigenvalues --- 0.01430 0.01458 0.01520 0.01677 0.01744 Eigenvalues --- 0.01940 0.02005 0.02127 0.02183 0.02266 Eigenvalues --- 0.02285 0.02335 0.02360 0.02511 0.02760 Eigenvalues --- 0.02850 0.02942 0.03029 0.03458 0.03509 Eigenvalues --- 0.03568 0.03697 0.03855 0.03964 0.04005 Eigenvalues --- 0.04018 0.04115 0.04260 0.04272 0.04381 Eigenvalues --- 0.04403 0.04642 0.04659 0.04725 0.04761 Eigenvalues --- 0.04804 0.04893 0.04999 0.05176 0.05256 Eigenvalues --- 0.05342 0.05366 0.05466 0.05483 0.05533 Eigenvalues --- 0.05569 0.05676 0.05739 0.05805 0.06073 Eigenvalues --- 0.06565 0.06967 0.07100 0.07135 0.07274 Eigenvalues --- 0.07807 0.08111 0.08525 0.08895 0.09587 Eigenvalues --- 0.09596 0.10638 0.10743 0.11237 0.11339 Eigenvalues --- 0.12070 0.12412 0.12776 0.12872 0.12950 Eigenvalues --- 0.13744 0.14020 0.14263 0.15362 0.15663 Eigenvalues --- 0.15689 0.15915 0.15988 0.15998 0.16015 Eigenvalues --- 0.16023 0.16055 0.16109 0.16242 0.16745 Eigenvalues --- 0.17289 0.17535 0.18508 0.18709 0.18996 Eigenvalues --- 0.19435 0.19751 0.20191 0.21256 0.21812 Eigenvalues --- 0.21883 0.22067 0.22140 0.22264 0.22630 Eigenvalues --- 0.22961 0.23341 0.23523 0.23686 0.23979 Eigenvalues --- 0.24780 0.24804 0.24951 0.25004 0.25023 Eigenvalues --- 0.25040 0.25083 0.25105 0.25150 0.25223 Eigenvalues --- 0.25452 0.25560 0.25922 0.26512 0.26624 Eigenvalues --- 0.26963 0.27152 0.27251 0.27420 0.27650 Eigenvalues --- 0.27854 0.28124 0.31230 0.32949 0.34132 Eigenvalues --- 0.34172 0.34220 0.34233 0.34264 0.34294 Eigenvalues --- 0.34302 0.34309 0.34342 0.34380 0.34390 Eigenvalues --- 0.34431 0.34457 0.34463 0.34493 0.34495 Eigenvalues --- 0.34538 0.34666 0.34756 0.34948 0.35384 Eigenvalues --- 0.35607 0.35805 0.37274 0.37818 0.38221 Eigenvalues --- 0.38328 0.38548 0.38887 0.39411 0.43398 Eigenvalues --- 0.43929 0.43947 0.44003 0.44089 0.45180 Eigenvalues --- 0.46597 0.47315 0.51508 0.60290 0.60893 Eigenvalues --- 0.61221 0.62372 0.64288 0.65850 0.66649 Eigenvalues --- 0.66862 0.70995 0.75223 0.76677 0.76922 Eigenvalues --- 0.80089 0.81128 0.90296 0.91209 0.92299 Eigenvalues --- 0.93022 0.93400 0.93642 0.94140 0.94234 Eigenvalues --- 0.94414 0.95853 1.01201 1.23513 4.73171 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.21812 0.26526 -0.49873 -0.32540 0.30739 DIIS coeff's: 0.03565 0.02295 -0.03733 0.02057 -0.02785 DIIS coeff's: 0.02459 -0.07558 0.07036 Cosine: 0.936 > 0.500 Length: 1.279 GDIIS step was calculated using 13 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01086090 RMS(Int)= 0.00006569 Iteration 2 RMS(Cart)= 0.00009183 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76212 0.00008 -0.00034 0.00001 -0.00034 2.76178 R2 1.92343 -0.00003 -0.00002 -0.00006 -0.00008 1.92335 R3 1.92188 0.00003 -0.00009 0.00004 -0.00004 1.92184 R4 2.88536 0.00006 -0.00023 -0.00013 -0.00036 2.88500 R5 2.91054 0.00009 0.00060 0.00043 0.00103 2.91156 R6 2.09937 -0.00007 -0.00010 -0.00008 -0.00018 2.09920 R7 2.28988 0.00003 0.00005 0.00001 0.00006 2.28994 R8 2.55942 -0.00011 -0.00008 -0.00004 -0.00012 2.55931 R9 1.84516 0.00004 -0.00007 -0.00001 -0.00008 1.84508 R10 2.89839 -0.00002 -0.00018 0.00014 -0.00004 2.89835 R11 2.06945 0.00004 -0.00010 0.00012 0.00001 2.06946 R12 2.07104 -0.00007 0.00002 -0.00002 -0.00000 2.07104 R13 2.88472 0.00016 0.00005 0.00021 0.00025 2.88497 R14 2.07981 -0.00003 -0.00020 -0.00001 -0.00021 2.07960 R15 2.06548 0.00005 0.00020 -0.00006 0.00014 2.06562 R16 2.32227 -0.00005 0.00009 -0.00004 0.00006 2.32233 R17 2.57784 0.00003 -0.00034 0.00001 -0.00033 2.57751 R18 2.73605 0.00024 0.00026 0.00008 0.00034 2.73639 R19 1.91795 0.00006 -0.00007 -0.00007 -0.00014 1.91782 R20 2.92406 0.00006 0.00010 0.00020 0.00030 2.92436 R21 2.93578 -0.00016 -0.00046 -0.00009 -0.00055 2.93523 R22 2.07648 -0.00002 -0.00011 -0.00003 -0.00014 2.07634 R23 2.32212 -0.00009 -0.00012 -0.00005 -0.00017 2.32195 R24 2.56502 -0.00001 0.00009 -0.00000 0.00009 2.56510 R25 3.50985 0.00011 0.00011 0.00035 0.00047 3.51032 R26 2.05941 -0.00000 0.00006 -0.00004 0.00001 2.05942 R27 2.06565 -0.00001 0.00003 0.00001 0.00004 2.06570 R28 3.93434 0.00015 0.00037 -0.00008 0.00029 3.93463 R29 2.74272 -0.00007 -0.00023 0.00005 -0.00017 2.74255 R30 1.91549 -0.00000 -0.00014 -0.00003 -0.00017 1.91532 R31 2.88808 0.00000 -0.00039 0.00025 -0.00014 2.88794 R32 2.06637 0.00003 0.00004 0.00001 0.00005 2.06642 R33 2.06830 -0.00002 0.00013 -0.00007 0.00007 2.06837 R34 2.28775 0.00009 -0.00008 0.00007 -0.00000 2.28775 R35 2.53673 -0.00079 0.00009 -0.00037 -0.00028 2.53645 R36 1.87075 -0.00016 0.00011 -0.00014 -0.00003 1.87072 R37 2.73117 0.00023 0.00013 0.00019 0.00032 2.73149 R38 2.55401 0.00006 0.00007 -0.00000 0.00007 2.55408 R39 1.93199 -0.00013 -0.00010 -0.00007 -0.00018 1.93181 R40 2.88199 0.00017 0.00018 0.00028 0.00046 2.88245 R41 2.06758 -0.00003 -0.00008 -0.00006 -0.00014 2.06744 R42 2.06792 -0.00004 -0.00001 -0.00010 -0.00011 2.06781 R43 2.28362 -0.00007 0.00006 -0.00010 -0.00004 2.28358 R44 2.55650 -0.00010 -0.00020 -0.00001 -0.00021 2.55629 R45 1.84488 0.00002 -0.00008 0.00001 -0.00007 1.84481 R46 2.33200 -0.00001 -0.00003 0.00005 0.00002 2.33203 R47 2.93916 0.00003 -0.00012 -0.00013 -0.00026 2.93890 R48 2.76677 -0.00014 -0.00002 -0.00016 -0.00018 2.76659 R49 2.88173 0.00017 0.00020 -0.00007 0.00013 2.88186 R50 2.07191 -0.00000 -0.00005 -0.00000 -0.00006 2.07185 R51 2.57469 0.00020 -0.00014 0.00011 -0.00003 2.57466 R52 1.91112 -0.00000 -0.00003 -0.00002 -0.00005 1.91107 R53 3.49319 0.00008 0.00003 -0.00017 -0.00014 3.49306 R54 2.05844 -0.00000 0.00014 -0.00006 0.00008 2.05852 R55 2.06567 0.00000 -0.00014 0.00008 -0.00007 2.06561 R56 2.89280 -0.00004 -0.00017 -0.00006 -0.00022 2.89258 R57 2.75770 0.00001 -0.00004 -0.00007 -0.00011 2.75759 R58 2.92042 0.00004 -0.00003 -0.00010 -0.00013 2.92030 R59 2.07306 0.00004 -0.00007 0.00018 0.00012 2.07318 R60 2.28915 0.00003 -0.00008 -0.00001 -0.00009 2.28906 R61 2.55845 0.00001 0.00038 0.00006 0.00044 2.55889 R62 1.84509 0.00003 -0.00007 0.00000 -0.00006 1.84503 R63 1.92550 -0.00001 0.00008 -0.00001 0.00008 1.92557 R64 1.92902 -0.00002 -0.00003 0.00001 -0.00002 1.92900 R65 2.89392 -0.00001 0.00013 0.00009 0.00022 2.89413 R66 2.06983 -0.00003 -0.00001 -0.00006 -0.00006 2.06976 R67 2.07073 0.00002 0.00008 0.00004 0.00013 2.07086 R68 2.87110 0.00009 0.00009 0.00006 0.00015 2.87125 R69 2.07417 -0.00001 0.00005 -0.00009 -0.00003 2.07414 R70 2.07449 -0.00001 -0.00013 -0.00002 -0.00014 2.07435 R71 2.33462 -0.00022 -0.00000 -0.00008 -0.00008 2.33454 A1 1.90928 -0.00003 0.00023 0.00017 0.00040 1.90968 A2 1.91661 0.00005 0.00001 0.00059 0.00061 1.91721 A3 1.88747 -0.00000 0.00024 0.00030 0.00055 1.88801 A4 1.86406 0.00014 0.00118 0.00103 0.00221 1.86628 A5 1.91032 -0.00009 -0.00027 -0.00024 -0.00051 1.90981 A6 1.97901 -0.00000 0.00021 0.00025 0.00045 1.97946 A7 2.01662 -0.00006 -0.00042 -0.00072 -0.00114 2.01548 A8 1.81453 -0.00001 -0.00033 0.00014 -0.00019 1.81434 A9 1.88061 0.00002 -0.00036 -0.00043 -0.00079 1.87982 A10 2.16753 0.00010 0.00088 0.00058 0.00147 2.16900 A11 1.98480 -0.00001 -0.00077 -0.00058 -0.00134 1.98346 A12 2.12998 -0.00010 -0.00014 -0.00002 -0.00016 2.12982 A13 1.84696 0.00001 0.00039 -0.00014 0.00025 1.84721 A14 2.01696 -0.00004 0.00077 0.00001 0.00079 2.01775 A15 1.87267 -0.00005 -0.00066 -0.00036 -0.00103 1.87165 A16 1.90630 0.00004 -0.00038 -0.00006 -0.00044 1.90586 A17 1.87424 0.00008 0.00044 0.00031 0.00075 1.87499 A18 1.93257 -0.00004 -0.00028 -0.00015 -0.00042 1.93215 A19 1.85278 0.00001 0.00005 0.00028 0.00033 1.85311 A20 1.94344 0.00001 -0.00017 -0.00005 -0.00021 1.94322 A21 1.90936 0.00002 0.00067 -0.00037 0.00030 1.90966 A22 1.94600 0.00003 -0.00050 0.00062 0.00012 1.94612 A23 1.86002 0.00002 0.00066 -0.00037 0.00030 1.86032 A24 1.93718 -0.00004 -0.00026 0.00031 0.00005 1.93722 A25 1.86390 -0.00003 -0.00034 -0.00021 -0.00055 1.86334 A26 2.14478 0.00000 0.00037 -0.00050 -0.00014 2.14464 A27 2.01095 -0.00003 -0.00032 0.00035 0.00003 2.01099 A28 2.12742 0.00002 -0.00004 0.00014 0.00010 2.12752 A29 2.12683 0.00005 0.00038 0.00040 0.00074 2.12758 A30 2.12967 0.00009 0.00027 0.00055 0.00077 2.13044 A31 1.99949 -0.00013 0.00085 -0.00039 0.00043 1.99992 A32 1.85463 0.00019 -0.00024 0.00007 -0.00017 1.85446 A33 1.91823 0.00004 0.00004 0.00008 0.00012 1.91835 A34 1.89718 -0.00005 -0.00023 0.00003 -0.00020 1.89697 A35 1.98410 -0.00036 0.00024 -0.00031 -0.00007 1.98403 A36 1.91541 0.00002 -0.00047 0.00006 -0.00041 1.91500 A37 1.89269 0.00017 0.00062 0.00008 0.00070 1.89338 A38 2.10572 0.00018 0.00039 -0.00013 0.00026 2.10598 A39 2.02351 -0.00039 -0.00059 0.00001 -0.00058 2.02293 A40 2.15360 0.00021 0.00018 0.00013 0.00032 2.15392 A41 1.94329 -0.00005 0.00102 -0.00054 0.00048 1.94377 A42 1.88293 0.00005 0.00023 0.00005 0.00028 1.88321 A43 1.93530 0.00002 -0.00037 0.00045 0.00008 1.93537 A44 1.87660 0.00009 -0.00016 -0.00021 -0.00037 1.87623 A45 1.90715 -0.00008 -0.00056 0.00015 -0.00040 1.90675 A46 1.91749 -0.00002 -0.00015 0.00007 -0.00007 1.91742 A47 1.80649 0.00013 -0.00055 0.00087 0.00032 1.80681 A48 2.13394 0.00014 0.00006 0.00035 0.00043 2.13436 A49 2.06150 -0.00012 -0.00016 -0.00008 -0.00022 2.06128 A50 2.06544 -0.00003 0.00081 0.00002 0.00085 2.06630 A51 2.00175 -0.00067 -0.00028 -0.00055 -0.00083 2.00092 A52 1.93573 0.00020 0.00037 0.00009 0.00046 1.93619 A53 1.86423 0.00020 -0.00050 0.00026 -0.00024 1.86399 A54 1.86990 0.00022 0.00042 0.00035 0.00078 1.87068 A55 1.89843 0.00014 -0.00021 -0.00018 -0.00039 1.89804 A56 1.89126 -0.00007 0.00021 0.00004 0.00025 1.89151 A57 2.14575 0.00024 0.00043 0.00033 0.00076 2.14652 A58 1.95898 -0.00053 -0.00090 -0.00031 -0.00121 1.95778 A59 2.17834 0.00030 0.00046 -0.00002 0.00045 2.17879 A60 1.92232 0.00041 0.00137 -0.00008 0.00129 1.92360 A61 2.12869 -0.00001 -0.00011 -0.00018 -0.00027 2.12842 A62 2.08817 -0.00003 0.00021 -0.00021 0.00001 2.08818 A63 2.03655 0.00005 -0.00026 0.00028 0.00004 2.03659 A64 2.01522 -0.00005 -0.00008 0.00026 0.00018 2.01540 A65 1.93519 -0.00001 -0.00069 -0.00029 -0.00099 1.93420 A66 1.88404 -0.00003 0.00004 -0.00001 0.00003 1.88407 A67 1.87025 0.00002 0.00016 -0.00000 0.00015 1.87040 A68 1.87519 0.00005 0.00011 -0.00014 -0.00004 1.87515 A69 1.87892 0.00004 0.00054 0.00021 0.00075 1.87967 A70 2.15186 0.00005 0.00076 -0.00042 0.00034 2.15220 A71 1.97513 -0.00007 -0.00063 0.00036 -0.00027 1.97487 A72 2.15607 0.00001 -0.00014 0.00007 -0.00006 2.15601 A73 1.84781 0.00003 0.00002 0.00009 0.00011 1.84793 A74 2.15373 -0.00008 0.00004 -0.00006 -0.00003 2.15370 A75 1.98367 -0.00021 0.00012 -0.00040 -0.00028 1.98339 A76 2.14577 0.00029 -0.00016 0.00046 0.00030 2.14607 A77 1.94258 -0.00015 -0.00033 -0.00039 -0.00072 1.94187 A78 1.91406 0.00026 0.00004 0.00024 0.00028 1.91434 A79 1.87979 -0.00007 0.00037 -0.00011 0.00026 1.88005 A80 1.93353 -0.00002 0.00018 0.00011 0.00028 1.93382 A81 1.86348 0.00002 -0.00008 -0.00016 -0.00024 1.86324 A82 1.92922 -0.00006 -0.00018 0.00030 0.00012 1.92934 A83 2.14732 -0.00012 -0.00028 -0.00013 -0.00043 2.14689 A84 2.05461 0.00007 0.00021 0.00017 0.00036 2.05497 A85 2.08072 0.00005 0.00019 0.00002 0.00019 2.08091 A86 1.94432 -0.00028 -0.00000 -0.00035 -0.00035 1.94396 A87 1.90768 0.00007 0.00027 0.00009 0.00035 1.90804 A88 1.93197 0.00004 -0.00032 -0.00011 -0.00043 1.93154 A89 1.89908 0.00008 0.00052 0.00020 0.00072 1.89980 A90 1.90477 0.00016 -0.00035 0.00015 -0.00019 1.90458 A91 1.87442 -0.00005 -0.00011 0.00004 -0.00007 1.87435 A92 1.76660 0.00048 0.00008 0.00022 0.00030 1.76690 A93 1.96615 -0.00004 0.00060 -0.00027 0.00033 1.96648 A94 1.90257 0.00000 0.00028 0.00014 0.00043 1.90300 A95 1.87612 0.00000 0.00017 -0.00030 -0.00013 1.87600 A96 1.92766 0.00005 -0.00048 0.00043 -0.00005 1.92761 A97 1.89505 -0.00000 -0.00089 0.00026 -0.00062 1.89443 A98 1.89434 -0.00002 0.00032 -0.00029 0.00003 1.89437 A99 2.17780 0.00008 0.00029 0.00016 0.00044 2.17824 A100 1.95802 -0.00008 -0.00026 -0.00012 -0.00038 1.95764 A101 2.14716 -0.00000 -0.00000 -0.00001 -0.00001 2.14714 A102 1.86011 -0.00004 -0.00016 -0.00012 -0.00028 1.85983 A103 1.91221 0.00000 0.00009 -0.00013 -0.00004 1.91217 A104 1.88732 0.00001 0.00057 -0.00023 0.00033 1.88765 A105 1.83491 -0.00003 -0.00037 -0.00030 -0.00067 1.83424 A106 1.95088 -0.00001 0.00045 -0.00001 0.00043 1.95132 A107 1.90893 -0.00001 -0.00005 -0.00018 -0.00023 1.90869 A108 1.90868 0.00001 -0.00000 0.00019 0.00019 1.90887 A109 1.92872 0.00001 -0.00025 -0.00008 -0.00034 1.92838 A110 1.89665 0.00000 0.00018 0.00005 0.00023 1.89687 A111 1.86801 -0.00001 -0.00034 0.00004 -0.00030 1.86770 A112 1.95851 0.00003 -0.00021 0.00001 -0.00020 1.95831 A113 1.93475 -0.00001 -0.00016 -0.00004 -0.00020 1.93455 A114 1.89000 -0.00003 0.00036 -0.00019 0.00016 1.89016 A115 1.93079 -0.00000 0.00001 0.00018 0.00019 1.93098 A116 1.87852 0.00002 0.00011 0.00010 0.00021 1.87874 A117 1.86759 0.00000 -0.00008 -0.00007 -0.00014 1.86745 A118 2.02362 -0.00001 0.00001 0.00003 0.00004 2.02366 A119 2.12083 -0.00008 0.00008 -0.00010 -0.00002 2.12081 A120 2.13838 0.00008 -0.00007 0.00005 -0.00003 2.13835 D1 -0.71540 -0.00002 0.00575 0.00288 0.00863 -0.70677 D2 -2.91028 0.00001 0.00566 0.00325 0.00891 -2.90138 D3 1.27267 0.00005 0.00617 0.00381 0.00998 1.28265 D4 -2.78428 -0.00003 0.00531 0.00206 0.00736 -2.77691 D5 1.30402 0.00000 0.00522 0.00242 0.00764 1.31166 D6 -0.79621 0.00004 0.00573 0.00298 0.00871 -0.78750 D7 0.47337 -0.00003 -0.01314 -0.00993 -0.02307 0.45030 D8 -2.71249 -0.00011 -0.01348 -0.01033 -0.02380 -2.73630 D9 2.60265 -0.00007 -0.01287 -0.00994 -0.02281 2.57983 D10 -0.58322 -0.00016 -0.01321 -0.01034 -0.02354 -0.60676 D11 -1.62380 -0.00009 -0.01376 -0.01076 -0.02452 -1.64832 D12 1.47352 -0.00017 -0.01410 -0.01115 -0.02525 1.44827 D13 -2.84524 0.00001 0.00658 0.00095 0.00753 -2.83771 D14 -0.75560 0.00005 0.00715 0.00109 0.00823 -0.74736 D15 1.24560 0.00006 0.00667 0.00119 0.00786 1.25345 D16 1.33360 -0.00007 0.00553 0.00029 0.00582 1.33942 D17 -2.85994 -0.00003 0.00610 0.00042 0.00652 -2.85342 D18 -0.85875 -0.00002 0.00562 0.00052 0.00614 -0.85261 D19 -0.68594 -0.00003 0.00644 0.00083 0.00727 -0.67867 D20 1.40370 0.00001 0.00701 0.00096 0.00797 1.41167 D21 -2.87829 0.00002 0.00653 0.00107 0.00759 -2.87070 D22 -3.09494 0.00004 0.00145 0.00016 0.00162 -3.09333 D23 0.00345 -0.00004 0.00116 -0.00021 0.00095 0.00440 D24 2.88165 0.00001 -0.00479 0.00245 -0.00234 2.87931 D25 0.83027 -0.00003 -0.00594 0.00317 -0.00277 0.82750 D26 -1.22744 -0.00001 -0.00564 0.00329 -0.00235 -1.22979 D27 0.79287 0.00004 -0.00475 0.00268 -0.00207 0.79080 D28 -1.25851 0.00000 -0.00590 0.00340 -0.00250 -1.26101 D29 2.96696 0.00002 -0.00560 0.00352 -0.00208 2.96488 D30 -1.22271 0.00000 -0.00492 0.00225 -0.00267 -1.22538 D31 3.00909 -0.00004 -0.00607 0.00297 -0.00310 3.00600 D32 0.95138 -0.00003 -0.00576 0.00309 -0.00268 0.94871 D33 -0.67969 -0.00006 -0.00575 -0.00511 -0.01085 -0.69055 D34 2.47023 -0.00005 -0.00597 -0.00409 -0.01006 2.46018 D35 1.40134 -0.00002 -0.00461 -0.00581 -0.01042 1.39091 D36 -1.73192 -0.00001 -0.00484 -0.00479 -0.00963 -1.74155 D37 -2.85874 -0.00007 -0.00477 -0.00612 -0.01089 -2.86962 D38 0.29119 -0.00006 -0.00500 -0.00510 -0.01009 0.28110 D39 2.99918 0.00003 0.00384 0.00086 0.00470 3.00387 D40 0.11958 0.00002 -0.00300 -0.00175 -0.00475 0.11483 D41 -0.13417 0.00005 0.00361 0.00187 0.00548 -0.12869 D42 -3.01377 0.00003 -0.00323 -0.00074 -0.00397 -3.01773 D43 -2.76212 -0.00017 -0.00258 -0.00210 -0.00468 -2.76680 D44 1.36719 0.00013 -0.00274 -0.00181 -0.00456 1.36264 D45 -0.70174 -0.00007 -0.00338 -0.00197 -0.00535 -0.70709 D46 0.13561 -0.00013 0.00371 0.00045 0.00416 0.13977 D47 -2.01826 0.00017 0.00355 0.00073 0.00428 -2.01398 D48 2.19599 -0.00002 0.00291 0.00057 0.00349 2.19948 D49 -0.11930 -0.00005 -0.00005 -0.00176 -0.00182 -0.12112 D50 2.99477 -0.00002 -0.00041 -0.00130 -0.00171 2.99305 D51 1.99275 -0.00009 -0.00002 -0.00180 -0.00182 1.99093 D52 -1.17637 -0.00007 -0.00038 -0.00134 -0.00172 -1.17808 D53 -2.16758 -0.00010 0.00059 -0.00187 -0.00127 -2.16885 D54 0.94649 -0.00008 0.00024 -0.00141 -0.00117 0.94532 D55 -2.73952 -0.00015 -0.00220 0.00037 -0.00183 -2.74136 D56 -0.68428 -0.00004 -0.00167 -0.00016 -0.00183 -0.68612 D57 1.41621 -0.00002 -0.00193 0.00023 -0.00170 1.41451 D58 1.46761 -0.00018 -0.00208 0.00043 -0.00165 1.46596 D59 -2.76033 -0.00006 -0.00156 -0.00010 -0.00166 -2.76199 D60 -0.65984 -0.00004 -0.00181 0.00029 -0.00152 -0.66136 D61 -0.66783 -0.00009 -0.00209 0.00050 -0.00159 -0.66942 D62 1.38741 0.00002 -0.00157 -0.00003 -0.00159 1.38582 D63 -2.79528 0.00005 -0.00182 0.00036 -0.00146 -2.79674 D64 3.07309 -0.00021 0.00421 0.00058 0.00478 3.07787 D65 0.16072 -0.00010 0.00017 -0.00094 -0.00076 0.15996 D66 -0.09686 -0.00019 0.00385 0.00104 0.00488 -0.09198 D67 -3.00924 -0.00008 -0.00019 -0.00047 -0.00065 -3.00989 D68 -2.78127 0.00009 0.00360 0.00060 0.00420 -2.77707 D69 1.44285 -0.00000 0.00285 0.00097 0.00382 1.44667 D70 -0.63758 0.00002 0.00343 0.00091 0.00434 -0.63324 D71 1.42016 0.00005 0.00166 -0.00040 0.00126 1.42141 D72 -1.92131 0.00000 -0.00312 -0.00174 -0.00487 -1.92617 D73 2.24091 0.00004 -0.00377 -0.00187 -0.00564 2.23527 D74 0.18342 -0.00010 -0.00392 -0.00212 -0.00605 0.17737 D75 0.99057 -0.00012 0.00077 -0.00023 0.00055 0.99112 D76 -1.13040 -0.00008 0.00013 -0.00037 -0.00023 -1.13063 D77 3.09530 -0.00022 -0.00003 -0.00061 -0.00063 3.09466 D78 -2.52843 0.00004 0.00215 0.00448 0.00663 -2.52181 D79 0.62799 -0.00010 0.00194 0.00432 0.00626 0.63425 D80 -0.37189 0.00002 0.00276 0.00448 0.00725 -0.36464 D81 2.78454 -0.00012 0.00255 0.00433 0.00688 2.79142 D82 1.66900 0.00012 0.00312 0.00463 0.00775 1.67675 D83 -1.45776 -0.00002 0.00291 0.00447 0.00739 -1.45037 D84 -3.02744 -0.00001 0.00115 -0.00242 -0.00127 -3.02871 D85 0.12932 -0.00015 0.00093 -0.00258 -0.00165 0.12767 D86 1.75742 0.00001 -0.00609 -0.00351 -0.00960 1.74782 D87 -2.39480 -0.00002 -0.00650 -0.00355 -0.01005 -2.40485 D88 -0.34066 0.00000 -0.00621 -0.00348 -0.00969 -0.35035 D89 -1.11574 -0.00003 -0.00559 -0.00308 -0.00866 -1.12441 D90 1.01523 -0.00005 -0.00599 -0.00313 -0.00912 1.00611 D91 3.06936 -0.00003 -0.00571 -0.00305 -0.00875 3.06061 D92 0.15327 -0.00005 -0.00091 -0.00063 -0.00154 0.15173 D93 -2.99527 -0.00004 -0.00051 -0.00091 -0.00142 -2.99669 D94 3.03393 -0.00003 -0.00133 -0.00112 -0.00245 3.03147 D95 -0.11461 -0.00002 -0.00093 -0.00140 -0.00233 -0.11695 D96 2.89438 0.00004 -0.00209 0.00239 0.00030 2.89467 D97 -0.26353 0.00003 -0.00230 0.00296 0.00066 -0.26287 D98 0.72903 0.00008 -0.00125 0.00260 0.00135 0.73038 D99 -2.42888 0.00007 -0.00146 0.00317 0.00171 -2.42716 D100 -1.28591 0.00000 -0.00201 0.00243 0.00042 -1.28548 D101 1.83937 -0.00001 -0.00222 0.00300 0.00079 1.84016 D102 -3.12026 0.00006 0.00010 0.00077 0.00087 -3.11939 D103 0.00497 0.00005 -0.00010 0.00134 0.00124 0.00621 D104 1.17017 -0.00008 0.00254 0.00133 0.00387 1.17405 D105 -2.96724 -0.00002 0.00257 0.00137 0.00395 -2.96330 D106 -0.86689 0.00002 0.00260 0.00180 0.00440 -0.86248 D107 -1.97833 -0.00007 0.00295 0.00105 0.00400 -1.97433 D108 0.16744 -0.00001 0.00298 0.00109 0.00407 0.17151 D109 2.26780 0.00003 0.00301 0.00152 0.00453 2.27232 D110 -1.42337 0.00012 0.00120 0.00005 0.00125 -1.42213 D111 1.75396 0.00008 -0.00126 -0.00210 -0.00337 1.75059 D112 2.72525 -0.00009 0.00124 -0.00006 0.00119 2.72644 D113 -0.38060 -0.00014 -0.00122 -0.00221 -0.00343 -0.38403 D114 0.62362 -0.00003 0.00142 -0.00039 0.00103 0.62465 D115 -2.48223 -0.00007 -0.00104 -0.00254 -0.00358 -2.48582 D116 3.06047 -0.00003 0.00174 -0.00084 0.00090 3.06138 D117 0.96124 0.00001 0.00092 -0.00092 -0.00001 0.96123 D118 -1.09990 0.00001 0.00108 -0.00096 0.00012 -1.09978 D119 -1.07160 -0.00005 0.00148 -0.00110 0.00038 -1.07121 D120 3.11235 -0.00001 0.00065 -0.00118 -0.00053 3.11183 D121 1.05121 -0.00001 0.00082 -0.00121 -0.00040 1.05081 D122 0.99045 -0.00007 0.00137 -0.00103 0.00034 0.99078 D123 -1.10879 -0.00003 0.00055 -0.00112 -0.00057 -1.10936 D124 3.11325 -0.00003 0.00071 -0.00115 -0.00044 3.11281 D125 -3.10200 -0.00005 -0.00018 -0.00207 -0.00225 -3.10425 D126 0.06778 -0.00001 -0.00061 -0.00128 -0.00190 0.06588 D127 0.00335 -0.00000 0.00232 0.00011 0.00243 0.00578 D128 -3.11006 0.00003 0.00188 0.00090 0.00278 -3.10728 D129 -3.12655 0.00003 -0.00722 0.00219 -0.00503 -3.13158 D130 -1.02225 -0.00001 -0.00655 0.00221 -0.00434 -1.02659 D131 1.01811 0.00006 -0.00658 0.00245 -0.00413 1.01398 D132 -0.30656 0.00007 0.00011 0.00362 0.00373 -0.30283 D133 2.85633 0.00003 -0.00124 0.00254 0.00130 2.85763 D134 1.83960 0.00011 0.00011 0.00409 0.00420 1.84380 D135 -1.28069 0.00007 -0.00124 0.00300 0.00177 -1.27892 D136 -2.39349 0.00009 0.00074 0.00366 0.00439 -2.38909 D137 0.76941 0.00005 -0.00061 0.00257 0.00196 0.77137 D138 -1.19389 0.00002 0.00893 0.00294 0.01187 -1.18202 D139 0.79707 -0.00001 0.00884 0.00240 0.01124 0.80831 D140 2.95722 0.00001 0.00849 0.00263 0.01113 2.96835 D141 -1.33501 -0.00002 0.00840 0.00209 0.01049 -1.32452 D142 0.88203 0.00000 0.00892 0.00257 0.01150 0.89353 D143 2.87299 -0.00003 0.00883 0.00203 0.01086 2.88385 D144 3.06409 -0.00002 -0.00063 -0.00402 -0.00465 3.05944 D145 0.92241 -0.00001 -0.00057 -0.00379 -0.00436 0.91806 D146 -1.11805 -0.00001 -0.00012 -0.00384 -0.00397 -1.12201 D147 -1.05006 -0.00003 0.00000 -0.00399 -0.00398 -1.05404 D148 3.09144 -0.00002 0.00006 -0.00375 -0.00368 3.08776 D149 1.05098 -0.00002 0.00051 -0.00380 -0.00329 1.04769 D150 1.02556 -0.00001 -0.00116 -0.00359 -0.00475 1.02081 D151 -1.11612 -0.00001 -0.00110 -0.00335 -0.00446 -1.12058 D152 3.12660 0.00000 -0.00066 -0.00341 -0.00406 3.12254 D153 3.10228 -0.00000 0.00066 0.00056 0.00122 3.10351 D154 -0.01844 -0.00004 -0.00067 -0.00050 -0.00117 -0.01961 D155 2.92156 0.00001 0.00051 -0.00134 -0.00082 2.92073 D156 -1.19313 0.00002 0.00024 -0.00112 -0.00088 -1.19401 D157 0.85061 -0.00001 0.00027 -0.00134 -0.00107 0.84954 D158 -1.23127 -0.00000 0.00057 -0.00163 -0.00106 -1.23233 D159 0.93723 0.00000 0.00030 -0.00141 -0.00112 0.93612 D160 2.98097 -0.00002 0.00033 -0.00164 -0.00131 2.97966 D161 0.81350 -0.00001 0.00011 -0.00160 -0.00149 0.81201 D162 2.98200 0.00000 -0.00016 -0.00138 -0.00154 2.98045 D163 -1.25745 -0.00002 -0.00013 -0.00161 -0.00174 -1.25919 D164 2.59725 0.00001 -0.00165 -0.00276 -0.00440 2.59285 D165 -0.57284 -0.00003 -0.00120 -0.00356 -0.00476 -0.57760 D166 0.42655 0.00000 -0.00128 -0.00285 -0.00413 0.42242 D167 -2.74354 -0.00004 -0.00083 -0.00365 -0.00448 -2.74802 D168 -1.60824 -0.00001 -0.00126 -0.00293 -0.00418 -1.61242 D169 1.50486 -0.00005 -0.00081 -0.00372 -0.00454 1.50032 Item Value Threshold Converged? Maximum Force 0.000791 0.002500 YES RMS Force 0.000110 0.001667 YES Maximum Displacement 0.058597 0.010000 NO RMS Displacement 0.010863 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.126335 3.811787 0.765100 2 6 0 -8.847214 2.377343 0.746015 3 6 0 -9.230283 1.831590 2.119387 4 8 0 -10.054722 2.337714 2.849152 5 8 0 -8.598015 0.677922 2.441082 6 6 0 -7.383149 2.145787 0.325600 7 6 0 -7.044842 0.725199 -0.143271 8 6 0 -5.704861 0.685638 -0.873739 9 8 0 -5.342092 1.566347 -1.650271 10 7 0 -4.933196 -0.408556 -0.613622 11 6 0 -3.715875 -0.678926 -1.349714 12 6 0 -3.437980 -2.192468 -1.186214 13 8 0 -4.120488 -2.876504 -0.427247 14 6 0 -2.568036 0.226279 -0.824661 15 16 0 -1.236966 0.441046 -2.102445 16 7 0 -2.434583 -2.696931 -1.948599 17 6 0 -2.005512 -4.079782 -1.849236 18 6 0 -0.621185 -4.274676 -1.231862 19 8 0 0.145359 -5.139653 -1.592184 20 8 0 -0.376790 -3.394760 -0.248192 21 7 0 3.614750 -1.772535 2.055458 22 6 0 4.249372 -2.952456 2.597995 23 6 0 5.631807 -3.270400 2.037277 24 8 0 6.390143 -4.059794 2.549197 25 8 0 5.912872 -2.594089 0.899963 26 6 0 2.667166 -1.847826 1.094662 27 8 0 2.162253 -2.909806 0.720289 28 6 0 2.262651 -0.465476 0.508044 29 7 0 3.364886 0.134303 -0.246070 30 6 0 1.026924 -0.622526 -0.371718 31 16 0 0.423454 1.013726 -0.984297 32 6 0 7.284857 3.131835 -0.827410 33 6 0 7.772177 4.481534 -0.294652 34 8 0 8.750050 4.637150 0.403085 35 8 0 6.966241 5.501517 -0.673737 36 7 0 8.311473 2.096936 -0.760635 37 6 0 6.030754 2.700054 -0.034373 38 6 0 5.420775 1.410886 -0.592489 39 6 0 4.388251 0.810698 0.346790 40 8 0 4.478430 0.897711 1.575804 41 1 0 -10.003206 3.979379 1.253888 42 1 0 -9.222472 4.157545 -0.186470 43 1 0 -9.494263 1.811044 0.042728 44 1 0 -8.956077 0.410991 3.309324 45 1 0 -7.173490 2.824853 -0.507579 46 1 0 -6.720682 2.452030 1.143190 47 1 0 -7.805245 0.386776 -0.863205 48 1 0 -7.059111 0.014983 0.687517 49 1 0 -5.271978 -1.186850 -0.057353 50 1 0 -3.886290 -0.445645 -2.409806 51 1 0 -2.986049 1.211304 -0.618136 52 1 0 -2.129443 -0.189440 0.086231 53 1 0 -1.847797 -2.045650 -2.457306 54 1 0 -1.990152 -4.555809 -2.833566 55 1 0 -2.743785 -4.596180 -1.227714 56 1 0 0.560390 -3.477539 0.059757 57 1 0 4.033424 -0.853926 2.216422 58 1 0 4.351740 -2.874249 3.684424 59 1 0 3.604110 -3.810289 2.385580 60 1 0 6.802152 -2.889603 0.626317 61 1 0 2.053210 0.205655 1.349331 62 1 0 3.341114 0.059349 -1.254306 63 1 0 0.233070 -1.097622 0.203349 64 1 0 1.241883 -1.268076 -1.227209 65 1 0 7.001404 3.274833 -1.877547 66 1 0 7.329249 6.310025 -0.264112 67 1 0 9.060538 2.316740 -1.415528 68 1 0 8.744980 2.138074 0.162611 69 1 0 5.294366 3.510675 -0.050011 70 1 0 6.302949 2.534360 1.014123 71 1 0 4.986633 1.582451 -1.585862 72 1 0 6.225346 0.674567 -0.716742 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0913010 0.0257398 0.0222232 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4951.5052838473 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08852162 A.U. after 15 cycles Convg = 0.8681D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001073773 RMS 0.000110829 Step number 48 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.94D+00 RLast= 8.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00099 0.00135 0.00173 0.00210 0.00235 Eigenvalues --- 0.00293 0.00336 0.00439 0.00468 0.00579 Eigenvalues --- 0.00643 0.00752 0.00929 0.01152 0.01350 Eigenvalues --- 0.01431 0.01455 0.01519 0.01652 0.01720 Eigenvalues --- 0.01943 0.02009 0.02126 0.02182 0.02255 Eigenvalues --- 0.02307 0.02337 0.02371 0.02510 0.02767 Eigenvalues --- 0.02860 0.02954 0.03036 0.03447 0.03496 Eigenvalues --- 0.03582 0.03597 0.03829 0.03963 0.03993 Eigenvalues --- 0.04036 0.04157 0.04257 0.04279 0.04366 Eigenvalues --- 0.04394 0.04626 0.04687 0.04708 0.04764 Eigenvalues --- 0.04824 0.04888 0.04998 0.05171 0.05265 Eigenvalues --- 0.05344 0.05366 0.05477 0.05491 0.05561 Eigenvalues --- 0.05601 0.05685 0.05767 0.05816 0.06095 Eigenvalues --- 0.06566 0.06963 0.07056 0.07128 0.07286 Eigenvalues --- 0.07814 0.08116 0.08550 0.08912 0.09571 Eigenvalues --- 0.09588 0.10633 0.10731 0.11246 0.11336 Eigenvalues --- 0.12078 0.12326 0.12744 0.12839 0.12917 Eigenvalues --- 0.13748 0.14010 0.14264 0.15130 0.15533 Eigenvalues --- 0.15713 0.15928 0.15996 0.16003 0.16017 Eigenvalues --- 0.16029 0.16064 0.16159 0.16259 0.16747 Eigenvalues --- 0.17346 0.17457 0.18640 0.18749 0.19061 Eigenvalues --- 0.19463 0.19714 0.20191 0.21273 0.21839 Eigenvalues --- 0.21892 0.22060 0.22150 0.22268 0.22633 Eigenvalues --- 0.23042 0.23360 0.23644 0.23681 0.23906 Eigenvalues --- 0.24734 0.24803 0.24936 0.24996 0.25037 Eigenvalues --- 0.25041 0.25071 0.25100 0.25162 0.25297 Eigenvalues --- 0.25322 0.25557 0.25925 0.26558 0.26610 Eigenvalues --- 0.26927 0.27153 0.27273 0.27447 0.27669 Eigenvalues --- 0.27868 0.28124 0.31455 0.32992 0.34132 Eigenvalues --- 0.34170 0.34222 0.34233 0.34264 0.34288 Eigenvalues --- 0.34300 0.34311 0.34342 0.34384 0.34408 Eigenvalues --- 0.34430 0.34455 0.34461 0.34473 0.34500 Eigenvalues --- 0.34537 0.34658 0.34760 0.34946 0.35346 Eigenvalues --- 0.35613 0.35809 0.37214 0.37620 0.38139 Eigenvalues --- 0.38288 0.38534 0.38946 0.39750 0.43388 Eigenvalues --- 0.43929 0.43947 0.44004 0.44090 0.45055 Eigenvalues --- 0.46452 0.47290 0.51835 0.60162 0.60881 Eigenvalues --- 0.61205 0.62324 0.64283 0.65837 0.66657 Eigenvalues --- 0.66848 0.70674 0.75170 0.76679 0.76925 Eigenvalues --- 0.80509 0.81222 0.89188 0.91654 0.92335 Eigenvalues --- 0.93002 0.93432 0.93641 0.94198 0.94247 Eigenvalues --- 0.94409 0.95874 1.01208 1.16891 4.89859 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.85883 -0.52037 -0.86779 0.36816 0.38598 DIIS coeff's: -0.10812 -0.10048 0.01225 -0.01493 -0.00998 DIIS coeff's: 0.03637 -0.04805 -0.04704 0.05517 Cosine: 0.975 > 0.500 Length: 1.103 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.01925805 RMS(Int)= 0.00016978 Iteration 2 RMS(Cart)= 0.00024506 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76178 -0.00002 -0.00018 -0.00042 -0.00059 2.76119 R2 1.92335 -0.00002 -0.00003 -0.00008 -0.00011 1.92325 R3 1.92184 -0.00000 -0.00001 -0.00011 -0.00012 1.92173 R4 2.88500 -0.00008 -0.00035 -0.00027 -0.00062 2.88438 R5 2.91156 0.00005 0.00075 0.00030 0.00105 2.91261 R6 2.09920 -0.00003 -0.00020 -0.00003 -0.00022 2.09897 R7 2.28994 -0.00003 0.00007 -0.00002 0.00005 2.28999 R8 2.55931 0.00003 -0.00020 0.00003 -0.00017 2.55913 R9 1.84508 0.00004 -0.00010 0.00001 -0.00009 1.84499 R10 2.89835 -0.00003 0.00012 -0.00018 -0.00006 2.89829 R11 2.06946 -0.00000 0.00011 -0.00008 0.00003 2.06949 R12 2.07104 -0.00003 -0.00000 0.00005 0.00005 2.07109 R13 2.88497 0.00008 0.00029 -0.00006 0.00022 2.88520 R14 2.07960 -0.00000 -0.00024 0.00000 -0.00023 2.07936 R15 2.06562 0.00003 0.00006 -0.00006 -0.00000 2.06561 R16 2.32233 -0.00006 0.00006 -0.00003 0.00003 2.32236 R17 2.57751 0.00006 -0.00031 -0.00008 -0.00038 2.57713 R18 2.73639 0.00011 0.00043 -0.00006 0.00037 2.73676 R19 1.91782 0.00008 -0.00017 0.00007 -0.00010 1.91772 R20 2.92436 0.00005 0.00041 -0.00002 0.00039 2.92475 R21 2.93523 0.00002 -0.00081 0.00016 -0.00065 2.93458 R22 2.07634 0.00000 -0.00018 0.00005 -0.00013 2.07621 R23 2.32195 -0.00001 -0.00019 0.00001 -0.00017 2.32177 R24 2.56510 -0.00010 0.00006 -0.00009 -0.00003 2.56507 R25 3.51032 0.00011 0.00059 0.00020 0.00079 3.51111 R26 2.05942 -0.00001 0.00002 -0.00002 -0.00000 2.05942 R27 2.06570 -0.00002 0.00007 -0.00005 0.00002 2.06571 R28 3.93463 0.00016 0.00046 -0.00030 0.00016 3.93479 R29 2.74255 -0.00002 -0.00020 0.00008 -0.00013 2.74242 R30 1.91532 0.00005 -0.00022 0.00003 -0.00018 1.91514 R31 2.88794 0.00002 0.00001 0.00013 0.00015 2.88809 R32 2.06642 0.00001 0.00003 -0.00002 0.00001 2.06643 R33 2.06837 -0.00003 0.00006 -0.00004 0.00002 2.06838 R34 2.28775 0.00011 0.00002 0.00007 0.00009 2.28783 R35 2.53645 -0.00078 -0.00054 -0.00039 -0.00092 2.53553 R36 1.87072 -0.00011 -0.00014 0.00002 -0.00011 1.87061 R37 2.73149 0.00015 0.00041 0.00003 0.00044 2.73193 R38 2.55408 0.00001 -0.00000 0.00000 0.00000 2.55408 R39 1.93181 -0.00007 -0.00024 -0.00009 -0.00034 1.93148 R40 2.88245 0.00009 0.00049 0.00012 0.00061 2.88305 R41 2.06744 -0.00002 -0.00014 0.00002 -0.00012 2.06732 R42 2.06781 -0.00002 -0.00013 -0.00007 -0.00021 2.06761 R43 2.28358 -0.00005 -0.00007 -0.00001 -0.00008 2.28351 R44 2.55629 -0.00002 -0.00026 0.00002 -0.00024 2.55605 R45 1.84481 0.00005 -0.00008 0.00000 -0.00008 1.84473 R46 2.33203 -0.00006 -0.00003 0.00008 0.00005 2.33208 R47 2.93890 0.00014 -0.00020 -0.00001 -0.00021 2.93869 R48 2.76659 -0.00005 -0.00023 -0.00006 -0.00029 2.76630 R49 2.88186 0.00023 0.00030 -0.00001 0.00029 2.88215 R50 2.07185 -0.00000 -0.00002 -0.00007 -0.00009 2.07176 R51 2.57466 0.00023 0.00004 0.00012 0.00016 2.57482 R52 1.91107 0.00001 -0.00008 0.00001 -0.00007 1.91100 R53 3.49306 0.00008 -0.00023 -0.00006 -0.00029 3.49277 R54 2.05852 -0.00002 0.00003 -0.00002 0.00001 2.05853 R55 2.06561 0.00001 -0.00006 0.00006 0.00000 2.06561 R56 2.89258 0.00004 -0.00028 0.00016 -0.00012 2.89246 R57 2.75759 -0.00001 -0.00008 -0.00012 -0.00020 2.75739 R58 2.92030 -0.00001 -0.00027 0.00007 -0.00020 2.92009 R59 2.07318 0.00002 0.00006 0.00012 0.00018 2.07336 R60 2.28906 0.00003 -0.00006 -0.00002 -0.00008 2.28897 R61 2.55889 -0.00008 0.00032 0.00010 0.00042 2.55931 R62 1.84503 0.00006 -0.00006 -0.00001 -0.00007 1.84495 R63 1.92557 -0.00002 0.00005 0.00003 0.00008 1.92565 R64 1.92900 -0.00002 -0.00006 0.00002 -0.00004 1.92896 R65 2.89413 -0.00003 0.00010 0.00021 0.00031 2.89444 R66 2.06976 -0.00000 0.00000 -0.00008 -0.00008 2.06968 R67 2.07086 -0.00001 0.00007 0.00005 0.00012 2.07098 R68 2.87125 0.00003 0.00016 -0.00009 0.00007 2.87133 R69 2.07414 -0.00001 -0.00007 0.00002 -0.00005 2.07409 R70 2.07435 0.00004 -0.00010 0.00003 -0.00007 2.07428 R71 2.33454 -0.00015 -0.00014 -0.00005 -0.00018 2.33436 A1 1.90968 0.00004 0.00036 0.00041 0.00077 1.91045 A2 1.91721 -0.00001 0.00045 -0.00004 0.00040 1.91762 A3 1.88801 0.00000 0.00037 0.00045 0.00082 1.88883 A4 1.86628 0.00007 0.00153 0.00019 0.00172 1.86799 A5 1.90981 0.00006 -0.00067 -0.00035 -0.00102 1.90879 A6 1.97946 -0.00002 0.00032 0.00065 0.00097 1.98043 A7 2.01548 -0.00021 -0.00064 -0.00091 -0.00156 2.01392 A8 1.81434 0.00006 0.00014 0.00053 0.00066 1.81500 A9 1.87982 0.00003 -0.00062 -0.00004 -0.00066 1.87915 A10 2.16900 0.00011 0.00095 0.00063 0.00157 2.17057 A11 1.98346 -0.00016 -0.00088 -0.00051 -0.00140 1.98206 A12 2.12982 0.00004 -0.00013 -0.00008 -0.00021 2.12961 A13 1.84721 -0.00001 -0.00002 0.00022 0.00020 1.84741 A14 2.01775 -0.00022 0.00103 -0.00022 0.00081 2.01856 A15 1.87165 0.00004 -0.00129 -0.00008 -0.00136 1.87028 A16 1.90586 0.00011 -0.00058 0.00017 -0.00041 1.90545 A17 1.87499 0.00011 0.00035 -0.00005 0.00030 1.87529 A18 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0.00271 0.00640 0.00911 1.85291 D135 -1.27892 0.00009 0.00206 0.00720 0.00926 -1.26966 D136 -2.38909 0.00004 0.00294 0.00616 0.00910 -2.38000 D137 0.77137 0.00008 0.00229 0.00696 0.00925 0.78061 D138 -1.18202 0.00000 0.00919 0.00191 0.01110 -1.17091 D139 0.80831 -0.00001 0.00866 0.00165 0.01031 0.81861 D140 2.96835 -0.00005 0.00865 0.00071 0.00936 2.97771 D141 -1.32452 -0.00007 0.00812 0.00045 0.00857 -1.31595 D142 0.89353 -0.00002 0.00917 0.00120 0.01038 0.90391 D143 2.88385 -0.00003 0.00864 0.00094 0.00958 2.89343 D144 3.05944 0.00002 -0.00058 0.00297 0.00238 3.06182 D145 0.91806 -0.00000 -0.00063 0.00271 0.00208 0.92014 D146 -1.12201 -0.00002 -0.00044 0.00243 0.00198 -1.12003 D147 -1.05404 0.00003 0.00004 0.00378 0.00383 -1.05022 D148 3.08776 0.00002 -0.00001 0.00353 0.00352 3.09128 D149 1.04769 -0.00001 0.00018 0.00324 0.00343 1.05111 D150 1.02081 0.00003 -0.00086 0.00341 0.00255 1.02335 D151 -1.12058 0.00002 -0.00091 0.00315 0.00224 -1.11833 D152 3.12254 -0.00001 -0.00072 0.00287 0.00215 3.12469 D153 3.10351 -0.00004 -0.00029 0.00003 -0.00026 3.10324 D154 -0.01961 0.00000 -0.00094 0.00081 -0.00012 -0.01974 D155 2.92073 -0.00002 -0.00086 -0.00130 -0.00216 2.91857 D156 -1.19401 -0.00000 -0.00095 -0.00066 -0.00161 -1.19562 D157 0.84954 -0.00001 -0.00111 -0.00034 -0.00144 0.84809 D158 -1.23233 -0.00002 -0.00074 -0.00121 -0.00194 -1.23427 D159 0.93612 -0.00000 -0.00083 -0.00057 -0.00140 0.93472 D160 2.97966 -0.00001 -0.00099 -0.00025 -0.00123 2.97843 D161 0.81201 0.00001 -0.00089 -0.00112 -0.00201 0.81000 D162 2.98045 0.00002 -0.00098 -0.00048 -0.00146 2.97899 D163 -1.25919 0.00002 -0.00114 -0.00016 -0.00130 -1.26048 D164 2.59285 0.00000 -0.00575 -0.00357 -0.00932 2.58352 D165 -0.57760 0.00001 -0.00632 -0.00254 -0.00886 -0.58646 D166 0.42242 -0.00001 -0.00542 -0.00412 -0.00954 0.41288 D167 -2.74802 -0.00001 -0.00598 -0.00309 -0.00907 -2.75710 D168 -1.61242 -0.00002 -0.00566 -0.00422 -0.00988 -1.62230 D169 1.50032 -0.00002 -0.00623 -0.00319 -0.00942 1.49090 Item Value Threshold Converged? Maximum Force 0.001074 0.002500 YES RMS Force 0.000111 0.001667 YES Maximum Displacement 0.129820 0.010000 NO RMS Displacement 0.019277 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.085862 3.830215 0.795572 2 6 0 -8.825758 2.392834 0.760004 3 6 0 -9.209867 1.835107 2.127898 4 8 0 -10.004009 2.356024 2.880538 5 8 0 -8.617347 0.651937 2.415967 6 6 0 -7.365156 2.148164 0.332981 7 6 0 -7.044309 0.729457 -0.153426 8 6 0 -5.706856 0.684350 -0.888439 9 8 0 -5.344641 1.562645 -1.667982 10 7 0 -4.936119 -0.409800 -0.626455 11 6 0 -3.716845 -0.681604 -1.359168 12 6 0 -3.436454 -2.193771 -1.185545 13 8 0 -4.116678 -2.873464 -0.420796 14 6 0 -2.571913 0.228504 -0.837270 15 16 0 -1.236854 0.435749 -2.112739 16 7 0 -2.434445 -2.701970 -1.947243 17 6 0 -2.006026 -4.084636 -1.843563 18 6 0 -0.617282 -4.275284 -1.234651 19 8 0 0.152769 -5.133889 -1.602811 20 8 0 -0.374015 -3.398395 -0.248668 21 7 0 3.605539 -1.767409 2.062653 22 6 0 4.238965 -2.944875 2.612493 23 6 0 5.619266 -3.270833 2.050250 24 8 0 6.373807 -4.064031 2.561803 25 8 0 5.903066 -2.595939 0.912924 26 6 0 2.662980 -1.847392 1.097303 27 8 0 2.163338 -2.911834 0.722763 28 6 0 2.258488 -0.467304 0.505662 29 7 0 3.362491 0.130549 -0.247097 30 6 0 1.024662 -0.626821 -0.376587 31 16 0 0.422868 1.008311 -0.993335 32 6 0 7.281515 3.128747 -0.825752 33 6 0 7.761652 4.484653 -0.302494 34 8 0 8.737992 4.650928 0.394854 35 8 0 6.950465 5.497659 -0.689787 36 7 0 8.308989 2.096182 -0.740810 37 6 0 6.021191 2.701202 -0.040527 38 6 0 5.421673 1.403244 -0.589984 39 6 0 4.384164 0.808370 0.347245 40 8 0 4.468850 0.901137 1.576133 41 1 0 -9.953051 4.005521 1.298605 42 1 0 -9.189963 4.186191 -0.151317 43 1 0 -9.480755 1.842143 0.051884 44 1 0 -8.972976 0.379895 3.283571 45 1 0 -7.150626 2.834741 -0.492788 46 1 0 -6.697286 2.437464 1.152380 47 1 0 -7.810243 0.408315 -0.875220 48 1 0 -7.064585 0.009346 0.668672 49 1 0 -5.271894 -1.184332 -0.063250 50 1 0 -3.886233 -0.455543 -2.420915 51 1 0 -2.991287 1.214694 -0.639241 52 1 0 -2.135266 -0.179993 0.077825 53 1 0 -1.850644 -2.053372 -2.462576 54 1 0 -1.998477 -4.566425 -2.825184 55 1 0 -2.739736 -4.596557 -1.212985 56 1 0 0.563806 -3.477790 0.058026 57 1 0 4.022013 -0.847892 2.223012 58 1 0 4.344798 -2.857018 3.697790 59 1 0 3.591207 -3.802853 2.409005 60 1 0 6.789904 -2.897142 0.637716 61 1 0 2.047302 0.206272 1.344492 62 1 0 3.344557 0.048338 -1.254849 63 1 0 0.229673 -1.101351 0.197388 64 1 0 1.242023 -1.273929 -1.230293 65 1 0 7.007250 3.261117 -1.879815 66 1 0 7.308878 6.310922 -0.285658 67 1 0 9.067842 2.316421 -1.384251 68 1 0 8.728498 2.140156 0.188724 69 1 0 5.282062 3.508783 -0.072567 70 1 0 6.283434 2.548125 1.012482 71 1 0 4.995509 1.562210 -1.588863 72 1 0 6.230568 0.669309 -0.699033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910447 0.0258035 0.0222750 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4952.6709015981 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08854370 A.U. after 10 cycles Convg = 0.8457D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000848215 RMS 0.000086819 Step number 49 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 1.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00123 0.00175 0.00209 0.00236 Eigenvalues --- 0.00287 0.00348 0.00435 0.00468 0.00584 Eigenvalues --- 0.00634 0.00767 0.00847 0.01043 0.01347 Eigenvalues --- 0.01432 0.01455 0.01526 0.01653 0.01738 Eigenvalues --- 0.01936 0.02002 0.02133 0.02183 0.02294 Eigenvalues --- 0.02298 0.02340 0.02402 0.02576 0.02773 Eigenvalues --- 0.02867 0.02963 0.03049 0.03336 0.03475 Eigenvalues --- 0.03516 0.03589 0.03823 0.03964 0.03982 Eigenvalues --- 0.04021 0.04140 0.04250 0.04275 0.04392 Eigenvalues --- 0.04449 0.04641 0.04679 0.04709 0.04771 Eigenvalues --- 0.04821 0.04895 0.04998 0.05184 0.05253 Eigenvalues --- 0.05336 0.05368 0.05479 0.05498 0.05559 Eigenvalues --- 0.05628 0.05702 0.05704 0.05810 0.06137 Eigenvalues --- 0.06567 0.06967 0.07039 0.07137 0.07301 Eigenvalues --- 0.07823 0.08116 0.08529 0.08931 0.09584 Eigenvalues --- 0.09601 0.10622 0.10758 0.11250 0.11344 Eigenvalues --- 0.12073 0.12220 0.12752 0.12830 0.12913 Eigenvalues --- 0.13746 0.14005 0.14263 0.15011 0.15535 Eigenvalues --- 0.15713 0.15931 0.16000 0.16006 0.16017 Eigenvalues --- 0.16030 0.16068 0.16157 0.16286 0.16749 Eigenvalues --- 0.17381 0.17522 0.18580 0.18783 0.19210 Eigenvalues --- 0.19480 0.19698 0.20201 0.21294 0.21827 Eigenvalues --- 0.21888 0.22071 0.22144 0.22271 0.22626 Eigenvalues --- 0.23040 0.23364 0.23616 0.23680 0.24028 Eigenvalues --- 0.24740 0.24814 0.24911 0.24980 0.25036 Eigenvalues --- 0.25045 0.25052 0.25102 0.25170 0.25252 Eigenvalues --- 0.25475 0.25555 0.25914 0.26561 0.26792 Eigenvalues --- 0.26903 0.27149 0.27243 0.27481 0.27809 Eigenvalues --- 0.27868 0.28093 0.31627 0.32951 0.34132 Eigenvalues --- 0.34170 0.34226 0.34232 0.34264 0.34291 Eigenvalues --- 0.34299 0.34316 0.34343 0.34385 0.34409 Eigenvalues --- 0.34426 0.34443 0.34460 0.34481 0.34511 Eigenvalues --- 0.34536 0.34652 0.34737 0.34952 0.35342 Eigenvalues --- 0.35612 0.35812 0.37047 0.37533 0.38140 Eigenvalues --- 0.38293 0.38535 0.38983 0.39603 0.43339 Eigenvalues --- 0.43930 0.43947 0.44009 0.44088 0.45045 Eigenvalues --- 0.46453 0.47308 0.51614 0.60075 0.60886 Eigenvalues --- 0.61200 0.62435 0.64352 0.65877 0.66645 Eigenvalues --- 0.66879 0.70591 0.74832 0.76679 0.76925 Eigenvalues --- 0.79274 0.81214 0.88613 0.92022 0.92304 Eigenvalues --- 0.92905 0.93417 0.93697 0.94188 0.94333 Eigenvalues --- 0.94432 0.96054 1.01204 1.16611 4.84210 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.47121 0.22116 -0.91643 -0.40052 0.56330 DIIS coeff's: 0.45599 -0.33426 -0.03907 -0.01817 0.00622 DIIS coeff's: -0.02165 0.05556 -0.05905 0.05134 -0.03563 Cosine: 0.894 > 0.500 Length: 1.437 GDIIS step was calculated using 15 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01591179 RMS(Int)= 0.00010005 Iteration 2 RMS(Cart)= 0.00016263 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000499 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76119 0.00000 0.00003 -0.00026 -0.00023 2.76096 R2 1.92325 -0.00001 -0.00006 -0.00004 -0.00010 1.92315 R3 1.92173 -0.00001 0.00005 -0.00012 -0.00007 1.92165 R4 2.88438 -0.00003 -0.00022 -0.00001 -0.00023 2.88415 R5 2.91261 0.00008 0.00029 0.00057 0.00086 2.91347 R6 2.09897 -0.00002 -0.00018 -0.00008 -0.00027 2.09870 R7 2.28999 -0.00008 0.00002 -0.00006 -0.00004 2.28995 R8 2.55913 0.00018 -0.00017 0.00015 -0.00002 2.55912 R9 1.84499 0.00006 -0.00001 0.00004 0.00003 1.84502 R10 2.89829 0.00004 0.00008 0.00010 0.00018 2.89847 R11 2.06949 -0.00002 0.00018 -0.00019 -0.00001 2.06948 R12 2.07109 -0.00001 -0.00004 0.00003 -0.00001 2.07108 R13 2.88520 0.00000 0.00034 -0.00022 0.00011 2.88531 R14 2.07936 0.00003 -0.00004 0.00000 -0.00004 2.07932 R15 2.06561 0.00001 -0.00011 -0.00004 -0.00015 2.06547 R16 2.32236 -0.00001 -0.00008 0.00005 -0.00003 2.32233 R17 2.57713 0.00008 0.00001 -0.00011 -0.00010 2.57703 R18 2.73676 0.00002 0.00027 0.00002 0.00029 2.73705 R19 1.91772 0.00008 -0.00005 0.00013 0.00008 1.91780 R20 2.92475 0.00009 0.00052 -0.00004 0.00048 2.92523 R21 2.93458 0.00014 -0.00043 0.00015 -0.00028 2.93430 R22 2.07621 0.00001 -0.00006 0.00001 -0.00005 2.07616 R23 2.32177 0.00010 -0.00009 0.00009 -0.00001 2.32177 R24 2.56507 -0.00010 -0.00004 -0.00007 -0.00011 2.56496 R25 3.51111 0.00005 0.00071 -0.00016 0.00054 3.51165 R26 2.05942 -0.00001 -0.00003 0.00000 -0.00003 2.05939 R27 2.06571 -0.00002 0.00002 -0.00005 -0.00003 2.06568 R28 3.93479 0.00009 0.00004 -0.00014 -0.00009 3.93470 R29 2.74242 0.00013 0.00008 0.00024 0.00032 2.74274 R30 1.91514 0.00011 -0.00006 0.00011 0.00005 1.91519 R31 2.88809 0.00006 0.00049 0.00004 0.00053 2.88862 R32 2.06643 -0.00001 -0.00000 -0.00005 -0.00005 2.06638 R33 2.06838 -0.00003 -0.00009 -0.00001 -0.00009 2.06829 R34 2.28783 0.00008 0.00014 0.00002 0.00016 2.28799 R35 2.53553 -0.00045 -0.00103 -0.00012 -0.00115 2.53438 R36 1.87061 0.00003 -0.00029 0.00023 -0.00006 1.87055 R37 2.73193 0.00001 0.00047 -0.00020 0.00026 2.73219 R38 2.55408 0.00001 -0.00003 0.00008 0.00005 2.55413 R39 1.93148 0.00004 -0.00024 0.00000 -0.00024 1.93124 R40 2.88305 0.00000 0.00047 -0.00010 0.00037 2.88342 R41 2.06732 0.00000 -0.00007 0.00008 0.00001 2.06733 R42 2.06761 0.00000 -0.00018 -0.00000 -0.00018 2.06743 R43 2.28351 -0.00000 -0.00015 0.00009 -0.00006 2.28345 R44 2.55605 0.00006 -0.00009 -0.00001 -0.00010 2.55596 R45 1.84473 0.00009 -0.00001 0.00005 0.00004 1.84477 R46 2.33208 -0.00005 0.00003 0.00004 0.00006 2.33214 R47 2.93869 0.00015 -0.00011 0.00003 -0.00008 2.93861 R48 2.76630 0.00007 -0.00029 0.00007 -0.00021 2.76609 R49 2.88215 0.00011 0.00012 -0.00005 0.00007 2.88222 R50 2.07176 0.00001 -0.00000 -0.00003 -0.00003 2.07174 R51 2.57482 0.00020 0.00032 0.00007 0.00040 2.57522 R52 1.91100 0.00004 -0.00005 0.00004 -0.00001 1.91099 R53 3.49277 0.00005 -0.00034 0.00005 -0.00029 3.49248 R54 2.05853 -0.00001 -0.00013 0.00009 -0.00004 2.05849 R55 2.06561 0.00003 0.00011 0.00001 0.00012 2.06573 R56 2.89246 0.00005 -0.00003 0.00014 0.00011 2.89257 R57 2.75739 0.00001 -0.00011 0.00002 -0.00008 2.75730 R58 2.92009 0.00004 -0.00016 0.00031 0.00015 2.92025 R59 2.07336 0.00002 0.00024 -0.00002 0.00022 2.07358 R60 2.28897 0.00004 0.00001 -0.00001 -0.00001 2.28897 R61 2.55931 -0.00018 -0.00002 0.00000 -0.00002 2.55929 R62 1.84495 0.00008 0.00000 0.00003 0.00003 1.84498 R63 1.92565 -0.00003 -0.00002 0.00001 -0.00001 1.92564 R64 1.92896 0.00001 -0.00005 0.00004 -0.00001 1.92896 R65 2.89444 -0.00004 0.00010 0.00007 0.00017 2.89461 R66 2.06968 -0.00001 -0.00009 -0.00004 -0.00013 2.06955 R67 2.07098 -0.00001 0.00005 0.00002 0.00007 2.07105 R68 2.87133 -0.00002 0.00007 -0.00015 -0.00008 2.87125 R69 2.07409 -0.00001 -0.00011 0.00005 -0.00006 2.07403 R70 2.07428 0.00003 0.00002 -0.00000 0.00002 2.07430 R71 2.33436 -0.00001 -0.00021 0.00003 -0.00018 2.33418 A1 1.91045 0.00007 0.00021 0.00071 0.00092 1.91137 A2 1.91762 0.00002 0.00046 -0.00004 0.00042 1.91803 A3 1.88883 -0.00002 0.00033 0.00021 0.00054 1.88937 A4 1.86799 0.00004 0.00076 -0.00027 0.00049 1.86849 A5 1.90879 0.00013 -0.00067 0.00011 -0.00056 1.90823 A6 1.98043 -0.00004 0.00041 0.00025 0.00066 1.98108 A7 2.01392 -0.00024 -0.00076 -0.00071 -0.00147 2.01245 A8 1.81500 0.00008 0.00073 0.00054 0.00127 1.81627 A9 1.87915 0.00002 -0.00040 0.00009 -0.00031 1.87885 A10 2.17057 0.00010 0.00050 0.00042 0.00091 2.17148 A11 1.98206 -0.00018 -0.00038 -0.00035 -0.00074 1.98133 A12 2.12961 0.00009 -0.00011 -0.00012 -0.00024 2.12937 A13 1.84741 -0.00003 -0.00023 0.00028 0.00005 1.84746 A14 2.01856 -0.00022 -0.00000 0.00012 0.00012 2.01868 A15 1.87028 0.00008 -0.00070 0.00020 -0.00049 1.86979 A16 1.90545 0.00010 -0.00014 0.00009 -0.00005 1.90540 A17 1.87529 0.00008 0.00007 -0.00009 -0.00002 1.87526 A18 1.93243 0.00001 0.00041 -0.00003 0.00038 1.93281 A19 1.85343 -0.00004 0.00037 -0.00033 0.00003 1.85346 A20 1.94256 -0.00003 -0.00015 -0.00064 -0.00080 1.94177 A21 1.90963 -0.00004 -0.00027 -0.00030 -0.00058 1.90905 A22 1.94657 0.00000 0.00089 -0.00048 0.00041 1.94698 A23 1.86017 0.00003 -0.00055 0.00057 0.00001 1.86018 A24 1.93784 0.00001 0.00029 0.00032 0.00061 1.93845 A25 1.86311 0.00002 -0.00028 0.00063 0.00035 1.86346 A26 2.14414 -0.00009 -0.00050 -0.00011 -0.00062 2.14353 A27 2.01119 0.00009 0.00022 0.00027 0.00049 2.01168 A28 2.12783 0.00000 0.00027 -0.00016 0.00011 2.12795 A29 2.12845 -0.00002 0.00041 -0.00025 0.00020 2.12865 A30 2.13171 0.00007 0.00087 0.00000 0.00092 2.13263 A31 1.99996 -0.00006 -0.00076 0.00025 -0.00046 1.99950 A32 1.85369 -0.00002 -0.00014 0.00005 -0.00009 1.85360 A33 1.91845 -0.00014 -0.00011 0.00024 0.00013 1.91858 A34 1.89707 0.00004 -0.00002 0.00022 0.00021 1.89727 A35 1.98377 0.00020 -0.00028 -0.00027 -0.00055 1.98322 A36 1.91492 -0.00006 0.00020 -0.00004 0.00016 1.91508 A37 1.89427 -0.00003 0.00034 -0.00017 0.00017 1.89444 A38 2.10602 -0.00005 -0.00025 0.00020 -0.00005 2.10596 A39 2.02259 0.00011 0.00027 -0.00014 0.00013 2.02272 A40 2.15419 -0.00005 -0.00001 -0.00002 -0.00004 2.15415 A41 1.94382 0.00005 -0.00061 -0.00035 -0.00096 1.94286 A42 1.88357 -0.00019 0.00009 0.00013 0.00022 1.88378 A43 1.93567 0.00013 0.00055 -0.00012 0.00043 1.93610 A44 1.87582 0.00005 -0.00031 0.00035 0.00004 1.87586 A45 1.90639 -0.00006 0.00012 -0.00004 0.00008 1.90648 A46 1.91746 0.00001 0.00014 0.00005 0.00019 1.91765 A47 1.80737 0.00031 0.00124 -0.00032 0.00092 1.80829 A48 2.13476 -0.00004 0.00016 -0.00022 -0.00006 2.13471 A49 2.06119 0.00005 0.00003 -0.00014 -0.00011 2.06108 A50 2.06693 -0.00002 -0.00013 -0.00008 -0.00022 2.06671 A51 1.99936 -0.00015 -0.00117 0.00003 -0.00114 1.99823 A52 1.93658 0.00002 0.00014 -0.00028 -0.00014 1.93644 A53 1.86385 0.00005 0.00039 -0.00034 0.00005 1.86390 A54 1.87174 0.00004 0.00081 -0.00026 0.00056 1.87230 A55 1.89784 0.00006 -0.00032 0.00054 0.00022 1.89806 A56 1.89202 -0.00001 0.00018 0.00034 0.00052 1.89254 A57 2.14752 0.00001 0.00067 -0.00016 0.00051 2.14802 A58 1.95628 -0.00007 -0.00082 0.00016 -0.00066 1.95561 A59 2.17930 0.00006 0.00017 0.00000 0.00017 2.17947 A60 1.92520 -0.00002 0.00066 0.00004 0.00071 1.92590 A61 2.12824 -0.00001 -0.00017 0.00023 0.00006 2.12829 A62 2.08809 -0.00003 -0.00017 -0.00013 -0.00031 2.08778 A63 2.03696 0.00004 0.00068 -0.00001 0.00065 2.03762 A64 2.01558 -0.00003 -0.00006 0.00005 -0.00001 2.01557 A65 1.93295 0.00005 -0.00050 0.00001 -0.00049 1.93247 A66 1.88446 0.00002 0.00001 0.00050 0.00051 1.88497 A67 1.87050 -0.00002 0.00009 -0.00019 -0.00010 1.87040 A68 1.87502 0.00001 -0.00002 -0.00008 -0.00010 1.87492 A69 1.88048 -0.00002 0.00055 -0.00034 0.00021 1.88069 A70 2.15217 -0.00010 -0.00040 -0.00008 -0.00048 2.15169 A71 1.97480 0.00006 0.00025 0.00003 0.00028 1.97507 A72 2.15612 0.00004 0.00016 0.00005 0.00020 2.15632 A73 1.84804 0.00000 0.00023 -0.00015 0.00008 1.84812 A74 2.15336 -0.00015 -0.00039 0.00021 -0.00018 2.15318 A75 1.98299 0.00006 -0.00049 0.00015 -0.00034 1.98264 A76 2.14682 0.00010 0.00088 -0.00036 0.00052 2.14734 A77 1.94113 0.00007 -0.00035 0.00037 0.00002 1.94114 A78 1.91525 0.00016 0.00071 -0.00006 0.00065 1.91590 A79 1.87996 -0.00008 -0.00042 -0.00000 -0.00043 1.87953 A80 1.93410 -0.00018 0.00001 -0.00013 -0.00012 1.93398 A81 1.86273 0.00004 -0.00032 -0.00002 -0.00034 1.86239 A82 1.92946 -0.00001 0.00033 -0.00015 0.00018 1.92964 A83 2.14643 0.00021 -0.00012 0.00017 0.00006 2.14649 A84 2.05541 -0.00010 0.00020 -0.00009 0.00013 2.05554 A85 2.08109 -0.00010 -0.00007 -0.00004 -0.00009 2.08099 A86 1.94324 -0.00033 -0.00069 0.00035 -0.00034 1.94290 A87 1.90832 0.00008 0.00006 -0.00004 0.00002 1.90835 A88 1.93140 0.00009 0.00006 0.00009 0.00015 1.93155 A89 1.90031 0.00006 0.00010 -0.00042 -0.00032 1.89999 A90 1.90484 0.00016 0.00055 0.00011 0.00066 1.90550 A91 1.87419 -0.00004 -0.00006 -0.00011 -0.00017 1.87402 A92 1.76772 0.00085 0.00073 -0.00026 0.00047 1.76819 A93 1.96718 -0.00007 -0.00004 -0.00006 -0.00011 1.96707 A94 1.90417 0.00001 0.00067 0.00048 0.00115 1.90532 A95 1.87545 -0.00000 -0.00053 -0.00053 -0.00106 1.87439 A96 1.92724 0.00007 0.00031 0.00019 0.00050 1.92774 A97 1.89370 0.00003 0.00005 -0.00008 -0.00003 1.89367 A98 1.89408 -0.00004 -0.00051 -0.00002 -0.00052 1.89356 A99 2.17884 -0.00002 0.00030 -0.00004 0.00025 2.17910 A100 1.95730 0.00001 -0.00012 0.00004 -0.00008 1.95722 A101 2.14688 0.00001 -0.00017 0.00002 -0.00015 2.14673 A102 1.85960 0.00001 -0.00010 0.00003 -0.00007 1.85953 A103 1.91207 -0.00002 -0.00024 0.00004 -0.00020 1.91187 A104 1.88801 -0.00004 -0.00023 0.00033 0.00009 1.88810 A105 1.83345 0.00003 -0.00049 0.00002 -0.00046 1.83298 A106 1.95133 -0.00006 -0.00032 0.00010 -0.00022 1.95111 A107 1.90874 0.00001 0.00002 -0.00015 -0.00012 1.90861 A108 1.90894 0.00002 0.00008 0.00017 0.00025 1.90919 A109 1.92859 0.00003 0.00028 -0.00002 0.00027 1.92885 A110 1.89651 0.00000 -0.00027 -0.00015 -0.00042 1.89609 A111 1.86773 -0.00000 0.00022 0.00004 0.00027 1.86800 A112 1.95817 0.00004 0.00003 -0.00001 0.00002 1.95819 A113 1.93448 0.00000 0.00001 0.00014 0.00015 1.93463 A114 1.88999 -0.00003 -0.00046 0.00000 -0.00046 1.88954 A115 1.93151 -0.00002 0.00038 0.00003 0.00040 1.93191 A116 1.87831 -0.00000 -0.00014 -0.00038 -0.00052 1.87779 A117 1.86770 0.00001 0.00016 0.00022 0.00038 1.86809 A118 2.02384 -0.00008 0.00002 0.00001 0.00003 2.02388 A119 2.12082 0.00010 -0.00007 0.00003 -0.00004 2.12078 A120 2.13817 -0.00002 0.00003 -0.00005 -0.00002 2.13815 D1 -0.69573 -0.00008 0.00324 0.00237 0.00561 -0.69012 D2 -2.88891 0.00011 0.00410 0.00335 0.00745 -2.88145 D3 1.29604 0.00002 0.00482 0.00299 0.00780 1.30385 D4 -2.76759 -0.00011 0.00244 0.00170 0.00414 -2.76344 D5 1.32242 0.00008 0.00330 0.00269 0.00599 1.32841 D6 -0.77581 -0.00001 0.00401 0.00232 0.00634 -0.76948 D7 0.42228 -0.00002 -0.01114 -0.00525 -0.01639 0.40589 D8 -2.76527 -0.00009 -0.01131 -0.00660 -0.01791 -2.78318 D9 2.55078 0.00002 -0.01192 -0.00578 -0.01771 2.53307 D10 -0.63678 -0.00006 -0.01209 -0.00713 -0.01923 -0.65600 D11 -1.67857 -0.00003 -0.01233 -0.00568 -0.01802 -1.69659 D12 1.41706 -0.00010 -0.01250 -0.00703 -0.01954 1.39752 D13 -2.83734 -0.00008 -0.00432 0.00006 -0.00427 -2.84161 D14 -0.74711 -0.00006 -0.00475 0.00016 -0.00458 -0.75169 D15 1.25316 -0.00002 -0.00475 -0.00008 -0.00483 1.24834 D16 1.33939 -0.00006 -0.00429 0.00082 -0.00347 1.33591 D17 -2.85356 -0.00004 -0.00471 0.00092 -0.00379 -2.85735 D18 -0.85329 0.00000 -0.00472 0.00068 -0.00403 -0.85732 D19 -0.67818 -0.00003 -0.00449 0.00049 -0.00400 -0.68217 D20 1.41206 -0.00001 -0.00491 0.00060 -0.00431 1.40775 D21 -2.87085 0.00003 -0.00491 0.00036 -0.00456 -2.87541 D22 -3.09211 -0.00002 -0.00037 -0.00014 -0.00051 -3.09262 D23 0.00474 -0.00009 -0.00051 -0.00144 -0.00195 0.00279 D24 2.87846 0.00002 0.00317 -0.00106 0.00211 2.88057 D25 0.82725 0.00002 0.00413 -0.00119 0.00294 0.83019 D26 -1.23000 0.00002 0.00410 -0.00148 0.00262 -1.22738 D27 0.79096 0.00000 0.00400 -0.00132 0.00268 0.79364 D28 -1.26025 0.00000 0.00496 -0.00145 0.00351 -1.25674 D29 2.96568 -0.00000 0.00494 -0.00175 0.00319 2.96887 D30 -1.22591 0.00000 0.00331 -0.00086 0.00246 -1.22346 D31 3.00606 0.00000 0.00427 -0.00099 0.00328 3.00935 D32 0.94881 -0.00000 0.00425 -0.00128 0.00297 0.95178 D33 -0.70659 -0.00004 -0.00793 -0.00566 -0.01360 -0.72018 D34 2.44158 0.00003 -0.00786 -0.00398 -0.01185 2.42973 D35 1.37437 -0.00008 -0.00870 -0.00603 -0.01474 1.35964 D36 -1.76065 -0.00001 -0.00863 -0.00436 -0.01299 -1.77364 D37 -2.88621 -0.00003 -0.00920 -0.00480 -0.01400 -2.90021 D38 0.26195 0.00004 -0.00913 -0.00312 -0.01225 0.24970 D39 3.01117 -0.00007 0.00194 -0.00054 0.00140 3.01257 D40 0.11117 -0.00000 -0.00132 -0.00063 -0.00196 0.10921 D41 -0.12392 -0.00000 0.00201 0.00112 0.00313 -0.12078 D42 -3.02391 0.00007 -0.00125 0.00103 -0.00023 -3.02414 D43 -2.77316 0.00008 -0.00232 -0.00104 -0.00334 -2.77651 D44 1.35700 -0.00008 -0.00182 -0.00088 -0.00270 1.35431 D45 -0.71391 0.00002 -0.00216 -0.00095 -0.00310 -0.71701 D46 0.14374 0.00003 0.00093 -0.00097 -0.00005 0.14370 D47 -2.00927 -0.00012 0.00142 -0.00082 0.00060 -2.00867 D48 2.20300 -0.00003 0.00108 -0.00089 0.00019 2.20319 D49 -0.12448 -0.00004 -0.00087 -0.00278 -0.00365 -0.12813 D50 2.98850 -0.00007 -0.00096 -0.00154 -0.00251 2.98599 D51 1.98701 -0.00010 -0.00127 -0.00261 -0.00388 1.98313 D52 -1.18319 -0.00013 -0.00137 -0.00137 -0.00274 -1.18593 D53 -2.17186 -0.00004 -0.00087 -0.00304 -0.00392 -2.17578 D54 0.94112 -0.00007 -0.00097 -0.00181 -0.00278 0.93834 D55 -2.74383 0.00003 -0.00082 0.00112 0.00030 -2.74353 D56 -0.68885 -0.00000 -0.00149 0.00143 -0.00006 -0.68891 D57 1.41224 -0.00003 -0.00094 0.00149 0.00056 1.41280 D58 1.46456 0.00002 -0.00038 0.00107 0.00069 1.46524 D59 -2.76364 -0.00001 -0.00105 0.00137 0.00032 -2.76332 D60 -0.66256 -0.00004 -0.00050 0.00144 0.00094 -0.66161 D61 -0.67120 -0.00002 -0.00070 0.00143 0.00073 -0.67047 D62 1.38379 -0.00005 -0.00137 0.00173 0.00036 1.38415 D63 -2.79831 -0.00008 -0.00082 0.00180 0.00099 -2.79733 D64 3.08214 -0.00008 -0.00060 -0.00177 -0.00236 3.07978 D65 0.15922 0.00002 -0.00085 0.00058 -0.00028 0.15894 D66 -0.08894 -0.00011 -0.00070 -0.00049 -0.00118 -0.09013 D67 -3.01186 -0.00001 -0.00095 0.00186 0.00089 -3.01097 D68 -2.77182 -0.00035 0.00099 -0.00115 -0.00016 -2.77198 D69 1.45170 -0.00018 0.00141 -0.00132 0.00009 1.45179 D70 -0.62782 -0.00018 0.00136 -0.00157 -0.00020 -0.62803 D71 1.42379 0.00004 -0.00050 0.00216 0.00166 1.42545 D72 -1.93215 -0.00001 -0.00249 -0.00098 -0.00346 -1.93562 D73 2.22872 0.00003 -0.00282 -0.00045 -0.00326 2.22546 D74 0.17008 0.00001 -0.00334 -0.00051 -0.00384 0.16623 D75 0.99008 -0.00010 -0.00218 -0.00335 -0.00553 0.98455 D76 -1.13223 -0.00006 -0.00250 -0.00282 -0.00533 -1.13756 D77 3.09231 -0.00008 -0.00303 -0.00288 -0.00591 3.08640 D78 -2.50951 0.00006 0.00860 0.00408 0.01269 -2.49682 D79 0.64617 0.00001 0.00745 0.00423 0.01169 0.65786 D80 -0.35208 0.00001 0.00860 0.00356 0.01216 -0.33992 D81 2.80359 -0.00004 0.00746 0.00371 0.01116 2.81476 D82 1.69038 0.00005 0.00909 0.00411 0.01319 1.70357 D83 -1.43713 -0.00000 0.00794 0.00425 0.01220 -1.42493 D84 -3.03232 0.00000 -0.00476 0.00066 -0.00409 -3.03641 D85 0.12366 -0.00005 -0.00593 0.00081 -0.00511 0.11855 D86 1.73797 0.00002 -0.00192 -0.00072 -0.00265 1.73533 D87 -2.41543 0.00001 -0.00225 -0.00093 -0.00318 -2.41861 D88 -0.36043 0.00002 -0.00186 -0.00103 -0.00289 -0.36332 D89 -1.13473 0.00002 -0.00344 -0.00109 -0.00453 -1.13926 D90 0.99506 0.00000 -0.00377 -0.00130 -0.00506 0.98999 D91 3.05006 0.00002 -0.00338 -0.00140 -0.00478 3.04528 D92 0.14948 0.00002 -0.00152 0.00108 -0.00044 0.14904 D93 -2.99817 0.00002 -0.00142 0.00109 -0.00033 -2.99850 D94 3.02962 0.00002 -0.00016 0.00142 0.00126 3.03088 D95 -0.11803 0.00002 -0.00006 0.00143 0.00137 -0.11666 D96 2.90255 0.00006 0.00817 0.00452 0.01269 2.91525 D97 -0.25404 0.00003 0.00855 0.00439 0.01294 -0.24110 D98 0.73969 0.00003 0.00880 0.00461 0.01342 0.75311 D99 -2.41690 0.00000 0.00917 0.00449 0.01366 -2.40324 D100 -1.27709 0.00006 0.00813 0.00514 0.01327 -1.26382 D101 1.84950 0.00004 0.00850 0.00501 0.01352 1.86302 D102 -3.11839 0.00003 0.00164 -0.00075 0.00088 -3.11751 D103 0.00816 -0.00000 0.00200 -0.00088 0.00112 0.00928 D104 1.17688 0.00002 0.00030 -0.00140 -0.00110 1.17578 D105 -2.95998 -0.00005 0.00057 -0.00136 -0.00079 -2.96078 D106 -0.85856 -0.00002 0.00113 -0.00157 -0.00045 -0.85901 D107 -1.97074 0.00002 0.00039 -0.00138 -0.00099 -1.97174 D108 0.17558 -0.00006 0.00066 -0.00134 -0.00068 0.17489 D109 2.27700 -0.00003 0.00122 -0.00156 -0.00034 2.27666 D110 -1.42123 -0.00000 -0.00046 0.00011 -0.00035 -1.42158 D111 1.74503 0.00000 -0.00392 -0.00186 -0.00578 1.73925 D112 2.72650 -0.00013 -0.00113 0.00002 -0.00111 2.72539 D113 -0.39043 -0.00012 -0.00459 -0.00195 -0.00654 -0.39697 D114 0.62473 -0.00003 -0.00135 0.00029 -0.00105 0.62367 D115 -2.49220 -0.00003 -0.00480 -0.00168 -0.00648 -2.49868 D116 3.06094 -0.00009 -0.00304 -0.00136 -0.00440 3.05654 D117 0.96043 -0.00000 -0.00276 -0.00103 -0.00380 0.95663 D118 -1.10048 -0.00005 -0.00277 -0.00093 -0.00369 -1.10417 D119 -1.07178 -0.00001 -0.00299 -0.00102 -0.00401 -1.07579 D120 3.11090 0.00008 -0.00271 -0.00070 -0.00341 3.10748 D121 1.04999 0.00002 -0.00271 -0.00059 -0.00331 1.04668 D122 0.98983 -0.00008 -0.00316 -0.00123 -0.00439 0.98544 D123 -1.11068 0.00000 -0.00289 -0.00090 -0.00379 -1.11447 D124 3.11159 -0.00005 -0.00289 -0.00079 -0.00368 3.10791 D125 -3.10717 -0.00002 -0.00261 -0.00010 -0.00271 -3.10988 D126 0.06251 -0.00002 -0.00180 -0.00003 -0.00183 0.06068 D127 0.00941 -0.00003 0.00090 0.00190 0.00280 0.01221 D128 -3.10410 -0.00003 0.00171 0.00197 0.00368 -3.10042 D129 -3.13039 0.00003 0.00526 -0.00208 0.00318 -3.12721 D130 -1.02516 -0.00004 0.00497 -0.00219 0.00279 -1.02238 D131 1.01565 0.00004 0.00526 -0.00249 0.00277 1.01842 D132 -0.29457 0.00004 0.00958 0.00543 0.01501 -0.27957 D133 2.86604 0.00003 0.00896 0.00464 0.01361 2.87964 D134 1.85291 0.00010 0.01043 0.00597 0.01641 1.86932 D135 -1.26966 0.00008 0.00981 0.00519 0.01500 -1.25466 D136 -2.38000 0.00005 0.00990 0.00591 0.01581 -2.36418 D137 0.78061 0.00004 0.00928 0.00513 0.01441 0.79502 D138 -1.17091 -0.00004 0.00216 -0.00180 0.00036 -1.17055 D139 0.81861 -0.00004 0.00134 -0.00158 -0.00024 0.81837 D140 2.97771 -0.00005 0.00110 -0.00251 -0.00142 2.97630 D141 -1.31595 -0.00005 0.00028 -0.00229 -0.00201 -1.31796 D142 0.90391 -0.00006 0.00150 -0.00255 -0.00105 0.90286 D143 2.89343 -0.00006 0.00068 -0.00233 -0.00165 2.89178 D144 3.06182 0.00001 -0.00053 -0.00045 -0.00098 3.06084 D145 0.92014 0.00001 -0.00069 -0.00039 -0.00108 0.91905 D146 -1.12003 -0.00001 -0.00102 -0.00046 -0.00148 -1.12151 D147 -1.05022 -0.00003 0.00008 -0.00007 0.00001 -1.05021 D148 3.09128 -0.00003 -0.00008 -0.00001 -0.00010 3.09119 D149 1.05111 -0.00004 -0.00041 -0.00008 -0.00049 1.05062 D150 1.02335 0.00003 0.00001 -0.00007 -0.00006 1.02330 D151 -1.11833 0.00003 -0.00015 -0.00001 -0.00016 -1.11849 D152 3.12469 0.00001 -0.00048 -0.00008 -0.00056 3.12413 D153 3.10324 0.00001 -0.00004 0.00107 0.00103 3.10427 D154 -0.01974 -0.00000 -0.00065 0.00030 -0.00035 -0.02009 D155 2.91857 0.00001 -0.00265 0.00251 -0.00014 2.91844 D156 -1.19562 0.00001 -0.00212 0.00264 0.00051 -1.19511 D157 0.84809 0.00001 -0.00219 0.00298 0.00079 0.84888 D158 -1.23427 -0.00001 -0.00263 0.00237 -0.00026 -1.23453 D159 0.93472 -0.00001 -0.00211 0.00250 0.00039 0.93511 D160 2.97843 -0.00001 -0.00218 0.00285 0.00067 2.97910 D161 0.81000 0.00001 -0.00236 0.00233 -0.00003 0.80997 D162 2.97899 0.00001 -0.00184 0.00246 0.00062 2.97961 D163 -1.26048 0.00001 -0.00191 0.00280 0.00090 -1.25959 D164 2.58352 0.00001 -0.00610 -0.00171 -0.00781 2.57571 D165 -0.58646 0.00001 -0.00693 -0.00178 -0.00870 -0.59516 D166 0.41288 -0.00000 -0.00642 -0.00189 -0.00832 0.40457 D167 -2.75710 -0.00000 -0.00725 -0.00196 -0.00921 -2.76631 D168 -1.62230 -0.00000 -0.00675 -0.00195 -0.00870 -1.63100 D169 1.49090 -0.00000 -0.00757 -0.00202 -0.00959 1.48131 Item Value Threshold Converged? Maximum Force 0.000848 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.094275 0.010000 NO RMS Displacement 0.015916 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.057949 3.843630 0.829136 2 6 0 -8.812552 2.404510 0.771366 3 6 0 -9.200304 1.829336 2.130845 4 8 0 -9.975654 2.353693 2.900466 5 8 0 -8.636152 0.625637 2.389243 6 6 0 -7.353748 2.152343 0.340932 7 6 0 -7.044893 0.736676 -0.162105 8 6 0 -5.706402 0.689494 -0.895219 9 8 0 -5.342074 1.567910 -1.673617 10 7 0 -4.938565 -0.406999 -0.634778 11 6 0 -3.717923 -0.679320 -1.365323 12 6 0 -3.438678 -2.191915 -1.191314 13 8 0 -4.118324 -2.870469 -0.425047 14 6 0 -2.573275 0.229305 -0.840673 15 16 0 -1.236538 0.435610 -2.114954 16 7 0 -2.437596 -2.701357 -1.953293 17 6 0 -2.008509 -4.083808 -1.847160 18 6 0 -0.616489 -4.270693 -1.243882 19 8 0 0.158145 -5.121482 -1.620740 20 8 0 -0.376026 -3.399323 -0.253158 21 7 0 3.600135 -1.767352 2.067242 22 6 0 4.231512 -2.943988 2.621563 23 6 0 5.611313 -3.274681 2.060326 24 8 0 6.358921 -4.076758 2.568124 25 8 0 5.902929 -2.592945 0.929133 26 6 0 2.659442 -1.849050 1.100177 27 8 0 2.160056 -2.914216 0.727247 28 6 0 2.257387 -0.469922 0.504754 29 7 0 3.363834 0.125986 -0.245739 30 6 0 1.025875 -0.629484 -0.380776 31 16 0 0.423687 1.006145 -0.995355 32 6 0 7.282563 3.123529 -0.823010 33 6 0 7.755055 4.486640 -0.311475 34 8 0 8.734956 4.665667 0.377667 35 8 0 6.933439 5.490555 -0.700422 36 7 0 8.312995 2.095554 -0.720755 37 6 0 6.017641 2.699577 -0.043091 38 6 0 5.426542 1.394350 -0.584637 39 6 0 4.384009 0.804920 0.350387 40 8 0 4.463827 0.901908 1.579180 41 1 0 -9.919718 4.021267 1.340495 42 1 0 -9.163618 4.214700 -0.111723 43 1 0 -9.472138 1.871083 0.054563 44 1 0 -8.991178 0.344922 3.254348 45 1 0 -7.134174 2.846602 -0.477044 46 1 0 -6.683272 2.426955 1.163248 47 1 0 -7.812234 0.432146 -0.889550 48 1 0 -7.073549 0.006542 0.650748 49 1 0 -5.275458 -1.181761 -0.072482 50 1 0 -3.884913 -0.452834 -2.427331 51 1 0 -2.991900 1.215823 -0.642773 52 1 0 -2.138081 -0.180136 0.074672 53 1 0 -1.853656 -2.053439 -2.469378 54 1 0 -2.005376 -4.568560 -2.827317 55 1 0 -2.738921 -4.593691 -1.211207 56 1 0 0.561932 -3.477050 0.053440 57 1 0 4.016324 -0.847836 2.227535 58 1 0 4.337905 -2.851462 3.706421 59 1 0 3.582442 -3.801758 2.421940 60 1 0 6.788176 -2.898561 0.653586 61 1 0 2.044740 0.205162 1.341983 62 1 0 3.351632 0.037526 -1.253043 63 1 0 0.230010 -1.105743 0.190504 64 1 0 1.245875 -1.275175 -1.234961 65 1 0 7.015267 3.244597 -1.880339 66 1 0 7.288342 6.309415 -0.304546 67 1 0 9.075028 2.311841 -1.361767 68 1 0 8.726931 2.151074 0.210655 69 1 0 5.276430 3.504511 -0.088505 70 1 0 6.272288 2.556996 1.013290 71 1 0 5.007943 1.542039 -1.588398 72 1 0 6.238829 0.662185 -0.679534 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0909154 0.0258338 0.0223028 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.1109723760 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08856222 A.U. after 10 cycles Convg = 0.7132D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000240743 RMS 0.000047089 Step number 50 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.56D+00 RLast= 8.97D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00122 0.00171 0.00209 0.00235 Eigenvalues --- 0.00302 0.00339 0.00402 0.00468 0.00520 Eigenvalues --- 0.00605 0.00691 0.00819 0.01001 0.01345 Eigenvalues --- 0.01432 0.01459 0.01525 0.01660 0.01750 Eigenvalues --- 0.01913 0.01992 0.02128 0.02184 0.02214 Eigenvalues --- 0.02326 0.02339 0.02466 0.02557 0.02784 Eigenvalues --- 0.02865 0.02964 0.03072 0.03423 0.03474 Eigenvalues --- 0.03529 0.03596 0.03850 0.03965 0.03969 Eigenvalues --- 0.04027 0.04140 0.04238 0.04272 0.04397 Eigenvalues --- 0.04414 0.04648 0.04675 0.04718 0.04780 Eigenvalues --- 0.04812 0.04893 0.05000 0.05185 0.05232 Eigenvalues --- 0.05340 0.05369 0.05466 0.05499 0.05552 Eigenvalues --- 0.05586 0.05670 0.05726 0.05809 0.06115 Eigenvalues --- 0.06573 0.06976 0.07055 0.07161 0.07287 Eigenvalues --- 0.07819 0.08113 0.08487 0.08916 0.09583 Eigenvalues --- 0.09591 0.10614 0.10765 0.11241 0.11344 Eigenvalues --- 0.12068 0.12283 0.12756 0.12859 0.12913 Eigenvalues --- 0.13740 0.14014 0.14262 0.15044 0.15570 Eigenvalues --- 0.15729 0.15933 0.16001 0.16010 0.16023 Eigenvalues --- 0.16031 0.16073 0.16120 0.16255 0.16747 Eigenvalues --- 0.17345 0.17617 0.18602 0.18760 0.19190 Eigenvalues --- 0.19405 0.19691 0.20170 0.21285 0.21818 Eigenvalues --- 0.21884 0.22093 0.22169 0.22288 0.22636 Eigenvalues --- 0.22966 0.23359 0.23520 0.23678 0.24048 Eigenvalues --- 0.24776 0.24829 0.24880 0.24964 0.25036 Eigenvalues --- 0.25044 0.25063 0.25105 0.25177 0.25214 Eigenvalues --- 0.25457 0.25613 0.25927 0.26499 0.26770 Eigenvalues --- 0.26967 0.27155 0.27285 0.27479 0.27533 Eigenvalues --- 0.27868 0.28096 0.31148 0.32845 0.34132 Eigenvalues --- 0.34178 0.34219 0.34233 0.34264 0.34295 Eigenvalues --- 0.34306 0.34312 0.34343 0.34383 0.34392 Eigenvalues --- 0.34428 0.34444 0.34460 0.34485 0.34502 Eigenvalues --- 0.34536 0.34661 0.34704 0.34943 0.35421 Eigenvalues --- 0.35601 0.35808 0.36950 0.37688 0.38233 Eigenvalues --- 0.38342 0.38564 0.38902 0.39155 0.43306 Eigenvalues --- 0.43930 0.43947 0.44007 0.44090 0.45156 Eigenvalues --- 0.46609 0.47205 0.51195 0.60194 0.60899 Eigenvalues --- 0.61214 0.62528 0.64432 0.65876 0.66624 Eigenvalues --- 0.66884 0.71012 0.74153 0.76669 0.76919 Eigenvalues --- 0.78167 0.81102 0.89054 0.91765 0.92289 Eigenvalues --- 0.92853 0.93400 0.93706 0.94161 0.94270 Eigenvalues --- 0.94430 0.96052 1.01218 1.20876 4.71348 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.66607 -0.43871 -0.59714 0.28732 0.21328 DIIS coeff's: -0.18828 0.06563 0.03141 -0.00815 -0.05011 DIIS coeff's: 0.00883 -0.00138 -0.00609 0.02213 0.08795 DIIS coeff's: -0.09276 Cosine: 0.921 > 0.500 Length: 1.191 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01147930 RMS(Int)= 0.00006533 Iteration 2 RMS(Cart)= 0.00010346 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76096 -0.00003 -0.00022 -0.00010 -0.00032 2.76063 R2 1.92315 -0.00002 -0.00005 -0.00009 -0.00014 1.92301 R3 1.92165 -0.00001 -0.00007 -0.00000 -0.00007 1.92158 R4 2.88415 0.00004 -0.00022 0.00030 0.00008 2.88423 R5 2.91347 0.00005 0.00043 0.00026 0.00069 2.91416 R6 2.09870 -0.00001 -0.00013 -0.00013 -0.00026 2.09844 R7 2.28995 -0.00006 -0.00005 -0.00004 -0.00009 2.28986 R8 2.55912 0.00024 -0.00001 0.00028 0.00027 2.55939 R9 1.84502 0.00004 0.00006 0.00003 0.00009 1.84511 R10 2.89847 0.00009 -0.00005 0.00052 0.00047 2.89894 R11 2.06948 -0.00001 -0.00003 0.00002 -0.00001 2.06947 R12 2.07108 0.00001 0.00004 0.00001 0.00005 2.07113 R13 2.88531 -0.00007 0.00007 -0.00015 -0.00008 2.88523 R14 2.07932 -0.00001 0.00008 -0.00012 -0.00005 2.07928 R15 2.06547 -0.00000 -0.00015 -0.00001 -0.00016 2.06531 R16 2.32233 0.00005 -0.00005 0.00010 0.00005 2.32238 R17 2.57703 0.00005 0.00001 -0.00001 0.00000 2.57703 R18 2.73705 -0.00007 0.00007 -0.00001 0.00006 2.73711 R19 1.91780 0.00004 0.00009 0.00002 0.00011 1.91791 R20 2.92523 -0.00001 0.00026 -0.00009 0.00017 2.92540 R21 2.93430 0.00015 -0.00004 0.00022 0.00018 2.93448 R22 2.07616 0.00002 0.00001 -0.00001 0.00000 2.07616 R23 2.32177 0.00011 -0.00000 0.00007 0.00007 2.32183 R24 2.56496 -0.00000 -0.00008 0.00008 0.00000 2.56496 R25 3.51165 -0.00005 0.00032 -0.00031 0.00001 3.51166 R26 2.05939 -0.00001 -0.00002 -0.00001 -0.00003 2.05936 R27 2.06568 -0.00001 -0.00003 0.00001 -0.00002 2.06566 R28 3.93470 -0.00001 -0.00014 -0.00000 -0.00015 3.93455 R29 2.74274 0.00016 0.00027 0.00034 0.00062 2.74336 R30 1.91519 0.00009 0.00010 0.00009 0.00019 1.91538 R31 2.88862 0.00001 0.00048 -0.00015 0.00033 2.88895 R32 2.06638 -0.00001 -0.00006 -0.00001 -0.00007 2.06631 R33 2.06829 -0.00002 -0.00006 -0.00004 -0.00010 2.06819 R34 2.28799 0.00003 0.00013 0.00002 0.00016 2.28815 R35 2.53438 0.00005 -0.00086 0.00017 -0.00069 2.53369 R36 1.87055 0.00012 -0.00004 0.00024 0.00019 1.87075 R37 2.73219 -0.00009 0.00017 -0.00022 -0.00005 2.73214 R38 2.55413 -0.00001 0.00001 0.00003 0.00004 2.55418 R39 1.93124 0.00010 -0.00015 0.00014 -0.00001 1.93123 R40 2.88342 -0.00004 0.00020 -0.00007 0.00013 2.88355 R41 2.06733 0.00003 0.00004 0.00003 0.00007 2.06740 R42 2.06743 0.00001 -0.00012 0.00004 -0.00007 2.06735 R43 2.28345 0.00003 -0.00004 0.00003 -0.00001 2.28343 R44 2.55596 0.00008 -0.00001 0.00001 -0.00000 2.55595 R45 1.84477 0.00007 0.00006 0.00009 0.00014 1.84491 R46 2.33214 -0.00004 0.00007 -0.00007 0.00000 2.33214 R47 2.93861 0.00011 -0.00002 0.00009 0.00007 2.93869 R48 2.76609 0.00010 -0.00017 0.00009 -0.00008 2.76601 R49 2.88222 -0.00001 0.00005 -0.00009 -0.00004 2.88218 R50 2.07174 0.00001 -0.00002 0.00004 0.00002 2.07176 R51 2.57522 0.00006 0.00032 -0.00001 0.00031 2.57553 R52 1.91099 0.00004 0.00001 0.00004 0.00005 1.91104 R53 3.49248 0.00002 -0.00020 0.00012 -0.00008 3.49240 R54 2.05849 0.00000 -0.00005 0.00003 -0.00002 2.05847 R55 2.06573 0.00002 0.00009 0.00007 0.00016 2.06589 R56 2.89257 0.00009 0.00014 0.00023 0.00037 2.89294 R57 2.75730 -0.00002 -0.00008 -0.00008 -0.00015 2.75715 R58 2.92025 -0.00001 0.00018 -0.00014 0.00005 2.92029 R59 2.07358 -0.00000 0.00018 -0.00004 0.00014 2.07372 R60 2.28897 0.00003 -0.00001 0.00001 0.00001 2.28898 R61 2.55929 -0.00014 -0.00008 -0.00009 -0.00017 2.55912 R62 1.84498 0.00006 0.00004 0.00006 0.00010 1.84508 R63 1.92564 -0.00003 -0.00000 -0.00008 -0.00008 1.92556 R64 1.92896 -0.00001 0.00003 -0.00008 -0.00005 1.92890 R65 2.89461 -0.00005 0.00013 -0.00022 -0.00009 2.89452 R66 2.06955 0.00000 -0.00012 0.00002 -0.00010 2.06946 R67 2.07105 -0.00002 0.00004 -0.00005 -0.00001 2.07104 R68 2.87125 -0.00004 -0.00008 -0.00007 -0.00015 2.87110 R69 2.07403 -0.00000 -0.00004 -0.00002 -0.00006 2.07398 R70 2.07430 0.00002 0.00005 -0.00000 0.00004 2.07434 R71 2.33418 0.00008 -0.00012 0.00007 -0.00005 2.33413 A1 1.91137 0.00002 0.00070 0.00006 0.00076 1.91213 A2 1.91803 0.00003 0.00007 0.00064 0.00071 1.91874 A3 1.88937 -0.00001 0.00036 0.00020 0.00056 1.88993 A4 1.86849 0.00001 -0.00014 0.00082 0.00068 1.86917 A5 1.90823 0.00006 -0.00026 -0.00007 -0.00033 1.90791 A6 1.98108 -0.00002 0.00056 -0.00009 0.00048 1.98156 A7 2.01245 -0.00009 -0.00107 -0.00034 -0.00141 2.01105 A8 1.81627 0.00002 0.00100 -0.00005 0.00095 1.81722 A9 1.87885 0.00001 -0.00004 -0.00029 -0.00032 1.87852 A10 2.17148 0.00004 0.00048 0.00048 0.00096 2.17244 A11 1.98133 -0.00011 -0.00040 -0.00051 -0.00091 1.98041 A12 2.12937 0.00007 -0.00010 0.00006 -0.00005 2.12933 A13 1.84746 -0.00005 0.00005 -0.00024 -0.00018 1.84727 A14 2.01868 -0.00004 -0.00014 0.00062 0.00048 2.01916 A15 1.86979 0.00002 -0.00001 -0.00019 -0.00021 1.86958 A16 1.90540 0.00002 0.00015 -0.00039 -0.00025 1.90515 A17 1.87526 0.00001 -0.00025 0.00008 -0.00018 1.87509 A18 1.93281 -0.00001 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1.86932 0.00004 0.01218 0.00243 0.01461 1.88393 D135 -1.25466 0.00004 0.01162 0.00219 0.01381 -1.24085 D136 -2.36418 0.00003 0.01164 0.00254 0.01418 -2.35000 D137 0.79502 0.00003 0.01108 0.00230 0.01338 0.80840 D138 -1.17055 -0.00003 -0.00154 -0.00398 -0.00552 -1.17608 D139 0.81837 -0.00003 -0.00187 -0.00395 -0.00582 0.81255 D140 2.97630 -0.00005 -0.00299 -0.00420 -0.00718 2.96911 D141 -1.31796 -0.00005 -0.00332 -0.00416 -0.00748 -1.32544 D142 0.90286 -0.00005 -0.00277 -0.00410 -0.00687 0.89599 D143 2.89178 -0.00005 -0.00310 -0.00407 -0.00716 2.88462 D144 3.06084 0.00002 0.00021 0.00139 0.00160 3.06244 D145 0.91905 0.00001 0.00005 0.00122 0.00127 0.92033 D146 -1.12151 -0.00000 -0.00037 0.00116 0.00079 -1.12072 D147 -1.05021 -0.00000 0.00095 0.00144 0.00239 -1.04782 D148 3.09119 -0.00001 0.00079 0.00127 0.00206 3.09325 D149 1.05062 -0.00002 0.00037 0.00121 0.00158 1.05220 D150 1.02330 0.00002 0.00107 0.00125 0.00232 1.02561 D151 -1.11849 0.00001 0.00091 0.00108 0.00199 -1.11651 D152 3.12413 -0.00000 0.00049 0.00102 0.00150 3.12563 D153 3.10427 0.00002 0.00075 0.00070 0.00144 3.10571 D154 -0.02009 0.00002 0.00020 0.00046 0.00066 -0.01943 D155 2.91844 -0.00000 -0.00025 0.00158 0.00133 2.91977 D156 -1.19511 -0.00000 0.00044 0.00131 0.00175 -1.19336 D157 0.84888 -0.00000 0.00075 0.00120 0.00195 0.85083 D158 -1.23453 0.00000 -0.00033 0.00184 0.00151 -1.23302 D159 0.93511 -0.00000 0.00036 0.00156 0.00193 0.93703 D160 2.97910 0.00000 0.00067 0.00146 0.00213 2.98122 D161 0.80997 0.00001 -0.00004 0.00193 0.00189 0.81186 D162 2.97961 0.00001 0.00065 0.00165 0.00231 2.98192 D163 -1.25959 0.00001 0.00096 0.00155 0.00251 -1.25708 D164 2.57571 -0.00000 -0.00463 -0.00004 -0.00468 2.57103 D165 -0.59516 0.00004 -0.00471 0.00012 -0.00459 -0.59975 D166 0.40457 -0.00001 -0.00526 0.00022 -0.00504 0.39953 D167 -2.76631 0.00003 -0.00533 0.00039 -0.00494 -2.77125 D168 -1.63100 -0.00001 -0.00550 0.00018 -0.00532 -1.63632 D169 1.48131 0.00003 -0.00557 0.00034 -0.00523 1.47608 Item Value Threshold Converged? Maximum Force 0.000241 0.002500 YES RMS Force 0.000047 0.001667 YES Maximum Displacement 0.093115 0.010000 NO RMS Displacement 0.011487 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.042002 3.851432 0.853124 2 6 0 -8.807528 2.411559 0.776224 3 6 0 -9.202803 1.819864 2.126464 4 8 0 -9.964059 2.345400 2.909162 5 8 0 -8.662855 0.599860 2.359616 6 6 0 -7.348597 2.154511 0.347807 7 6 0 -7.045666 0.741284 -0.166327 8 6 0 -5.705773 0.694202 -0.896797 9 8 0 -5.338489 1.575097 -1.671033 10 7 0 -4.939898 -0.404158 -0.638456 11 6 0 -3.718097 -0.675654 -1.367429 12 6 0 -3.440199 -2.188908 -1.196244 13 8 0 -4.120757 -2.868133 -0.431325 14 6 0 -2.573110 0.230117 -0.838312 15 16 0 -1.236566 0.439691 -2.112272 16 7 0 -2.439992 -2.698018 -1.959591 17 6 0 -2.008946 -4.080097 -1.852105 18 6 0 -0.614550 -4.262302 -1.252453 19 8 0 0.165973 -5.103860 -1.638054 20 8 0 -0.379343 -3.398270 -0.254561 21 7 0 3.597644 -1.767982 2.069968 22 6 0 4.227052 -2.945060 2.625516 23 6 0 5.605309 -3.280389 2.063055 24 8 0 6.347580 -4.089818 2.566984 25 8 0 5.902372 -2.593339 0.936505 26 6 0 2.656082 -1.849031 1.103663 27 8 0 2.153820 -2.913721 0.733239 28 6 0 2.257260 -0.469891 0.505997 29 7 0 3.365724 0.124128 -0.242931 30 6 0 1.027140 -0.628089 -0.381675 31 16 0 0.424374 1.008500 -0.992999 32 6 0 7.285429 3.118392 -0.821726 33 6 0 7.757514 4.483868 -0.315568 34 8 0 8.744278 4.667465 0.362499 35 8 0 6.927706 5.484159 -0.696058 36 7 0 8.316083 2.091280 -0.714330 37 6 0 6.018898 2.696897 -0.043042 38 6 0 5.431498 1.388091 -0.579818 39 6 0 4.385830 0.802693 0.354108 40 8 0 4.462947 0.902445 1.582824 41 1 0 -9.901386 4.029583 1.368153 42 1 0 -9.145084 4.236377 -0.082392 43 1 0 -9.467832 1.892965 0.049481 44 1 0 -9.019160 0.311018 3.221566 45 1 0 -7.122876 2.854307 -0.463746 46 1 0 -6.679144 2.418841 1.174347 47 1 0 -7.812652 0.447530 -0.898527 48 1 0 -7.080152 0.004430 0.640093 49 1 0 -5.278454 -1.180335 -0.079014 50 1 0 -3.882727 -0.446057 -2.429137 51 1 0 -2.991091 1.216139 -0.636705 52 1 0 -2.138340 -0.183332 0.075417 53 1 0 -1.854505 -2.049261 -2.473061 54 1 0 -2.007658 -4.566547 -2.831380 55 1 0 -2.736785 -4.589403 -1.212845 56 1 0 0.559021 -3.473177 0.051830 57 1 0 4.015400 -0.849055 2.229539 58 1 0 4.335339 -2.850727 3.710067 59 1 0 3.575864 -3.801883 2.428957 60 1 0 6.786199 -2.902528 0.660123 61 1 0 2.044223 0.206194 1.342332 62 1 0 3.357565 0.030678 -1.249852 63 1 0 0.230682 -1.105953 0.187414 64 1 0 1.248659 -1.271904 -1.236991 65 1 0 7.019854 3.235765 -1.879983 66 1 0 7.284078 6.304882 -0.305259 67 1 0 9.075906 2.302490 -1.359578 68 1 0 8.733167 2.154591 0.215146 69 1 0 5.276835 3.500625 -0.094325 70 1 0 6.270993 2.559380 1.014616 71 1 0 5.017224 1.529536 -1.586237 72 1 0 6.245130 0.656380 -0.666612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0909671 0.0258350 0.0223090 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.3400254250 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08857179 A.U. after 10 cycles Convg = 0.5348D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000329549 RMS 0.000041860 Step number 51 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 7.78D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00085 0.00114 0.00173 0.00211 0.00235 Eigenvalues --- 0.00298 0.00336 0.00369 0.00467 0.00471 Eigenvalues --- 0.00595 0.00672 0.00813 0.00975 0.01344 Eigenvalues --- 0.01430 0.01461 0.01524 0.01664 0.01745 Eigenvalues --- 0.01885 0.01974 0.02123 0.02178 0.02188 Eigenvalues --- 0.02326 0.02340 0.02460 0.02559 0.02788 Eigenvalues --- 0.02860 0.02954 0.03054 0.03461 0.03503 Eigenvalues --- 0.03588 0.03613 0.03841 0.03965 0.03988 Eigenvalues --- 0.04019 0.04142 0.04223 0.04275 0.04392 Eigenvalues --- 0.04417 0.04648 0.04678 0.04719 0.04779 Eigenvalues --- 0.04815 0.04893 0.05002 0.05194 0.05235 Eigenvalues --- 0.05337 0.05369 0.05476 0.05497 0.05552 Eigenvalues --- 0.05576 0.05673 0.05744 0.05811 0.06091 Eigenvalues --- 0.06581 0.06974 0.07057 0.07128 0.07284 Eigenvalues --- 0.07818 0.08108 0.08482 0.08913 0.09570 Eigenvalues --- 0.09585 0.10604 0.10744 0.11233 0.11335 Eigenvalues --- 0.12068 0.12386 0.12755 0.12855 0.12916 Eigenvalues --- 0.13743 0.14015 0.14260 0.15226 0.15574 Eigenvalues --- 0.15738 0.15933 0.15993 0.16004 0.16019 Eigenvalues --- 0.16029 0.16088 0.16096 0.16258 0.16758 Eigenvalues --- 0.17285 0.17550 0.18564 0.18718 0.19186 Eigenvalues --- 0.19526 0.19731 0.20168 0.21287 0.21822 Eigenvalues --- 0.21888 0.22071 0.22161 0.22292 0.22633 Eigenvalues --- 0.23029 0.23344 0.23552 0.23690 0.24003 Eigenvalues --- 0.24788 0.24801 0.24951 0.25017 0.25037 Eigenvalues --- 0.25044 0.25068 0.25124 0.25161 0.25242 Eigenvalues --- 0.25431 0.25594 0.25971 0.26438 0.26669 Eigenvalues --- 0.26990 0.27170 0.27250 0.27468 0.27592 Eigenvalues --- 0.27870 0.28083 0.31279 0.32883 0.34133 Eigenvalues --- 0.34176 0.34220 0.34233 0.34266 0.34294 Eigenvalues --- 0.34304 0.34314 0.34343 0.34384 0.34397 Eigenvalues --- 0.34429 0.34449 0.34460 0.34483 0.34497 Eigenvalues --- 0.34536 0.34659 0.34735 0.34953 0.35451 Eigenvalues --- 0.35647 0.35811 0.37049 0.37745 0.38227 Eigenvalues --- 0.38313 0.38553 0.38938 0.39450 0.43308 Eigenvalues --- 0.43929 0.43951 0.44005 0.44090 0.45181 Eigenvalues --- 0.46629 0.47114 0.51244 0.60271 0.60894 Eigenvalues --- 0.61219 0.62389 0.64349 0.65847 0.66707 Eigenvalues --- 0.66869 0.71072 0.74258 0.76668 0.76917 Eigenvalues --- 0.78514 0.81111 0.89844 0.91270 0.92343 Eigenvalues --- 0.92878 0.93416 0.93661 0.94140 0.94234 Eigenvalues --- 0.94435 0.95917 1.01208 1.20027 4.71207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.54154 -0.41014 -0.44471 0.23578 0.15177 DIIS coeff's: 0.10239 -0.14420 -0.14781 0.08532 0.00179 DIIS coeff's: 0.01900 0.01252 0.01358 -0.04144 0.01724 DIIS coeff's: 0.04803 -0.04066 Cosine: 0.845 > 0.500 Length: 1.556 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00548196 RMS(Int)= 0.00001667 Iteration 2 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76063 -0.00008 -0.00019 -0.00032 -0.00050 2.76013 R2 1.92301 0.00000 -0.00007 0.00001 -0.00006 1.92295 R3 1.92158 -0.00002 -0.00005 -0.00004 -0.00010 1.92149 R4 2.88423 0.00004 0.00012 -0.00011 0.00001 2.88424 R5 2.91416 0.00002 0.00068 -0.00013 0.00055 2.91471 R6 2.09844 0.00001 -0.00012 0.00006 -0.00006 2.09839 R7 2.28986 -0.00005 -0.00007 -0.00006 -0.00013 2.28973 R8 2.55939 0.00020 0.00025 0.00022 0.00047 2.55985 R9 1.84511 -0.00001 0.00004 -0.00001 0.00003 1.84514 R10 2.89894 0.00003 0.00036 -0.00015 0.00021 2.89914 R11 2.06947 -0.00000 -0.00009 0.00004 -0.00006 2.06942 R12 2.07113 0.00001 0.00000 0.00004 0.00004 2.07118 R13 2.88523 -0.00006 -0.00018 -0.00000 -0.00018 2.88505 R14 2.07928 -0.00001 -0.00004 -0.00004 -0.00009 2.07919 R15 2.06531 -0.00002 -0.00002 0.00001 -0.00001 2.06529 R16 2.32238 0.00005 0.00006 0.00003 0.00009 2.32247 R17 2.57703 0.00001 -0.00002 0.00001 -0.00001 2.57702 R18 2.73711 -0.00010 -0.00003 -0.00016 -0.00018 2.73693 R19 1.91791 -0.00001 0.00008 -0.00007 0.00001 1.91792 R20 2.92540 -0.00006 -0.00008 -0.00014 -0.00022 2.92518 R21 2.93448 0.00012 0.00029 0.00016 0.00045 2.93493 R22 2.07616 0.00001 0.00002 0.00002 0.00003 2.07619 R23 2.32183 0.00004 0.00009 -0.00007 0.00003 2.32186 R24 2.56496 0.00003 -0.00002 0.00014 0.00012 2.56508 R25 3.51166 -0.00007 -0.00022 -0.00023 -0.00045 3.51121 R26 2.05936 -0.00000 -0.00002 0.00001 -0.00001 2.05935 R27 2.06566 -0.00000 -0.00003 0.00003 -0.00000 2.06566 R28 3.93455 -0.00003 -0.00011 -0.00009 -0.00020 3.93436 R29 2.74336 0.00008 0.00033 0.00009 0.00042 2.74377 R30 1.91538 0.00004 0.00012 0.00004 0.00016 1.91554 R31 2.88895 -0.00007 0.00006 -0.00017 -0.00010 2.88884 R32 2.06631 -0.00001 -0.00003 -0.00003 -0.00006 2.06624 R33 2.06819 0.00000 -0.00005 0.00002 -0.00003 2.06816 R34 2.28815 -0.00001 0.00003 0.00000 0.00004 2.28819 R35 2.53369 0.00033 -0.00008 0.00031 0.00022 2.53391 R36 1.87075 0.00011 0.00021 0.00006 0.00027 1.87102 R37 2.73214 -0.00010 -0.00019 -0.00009 -0.00028 2.73186 R38 2.55418 -0.00002 0.00007 -0.00005 0.00002 2.55420 R39 1.93123 0.00009 0.00008 0.00011 0.00019 1.93142 R40 2.88355 -0.00007 -0.00005 -0.00009 -0.00014 2.88342 R41 2.06740 0.00003 0.00004 0.00005 0.00009 2.06748 R42 2.06735 0.00001 0.00001 -0.00001 0.00000 2.06736 R43 2.28343 0.00003 0.00004 -0.00001 0.00003 2.28346 R44 2.55595 0.00007 0.00000 0.00011 0.00011 2.55607 R45 1.84491 0.00001 0.00009 -0.00000 0.00008 1.84500 R46 2.33214 -0.00004 0.00000 -0.00004 -0.00004 2.33210 R47 2.93869 0.00005 0.00006 0.00008 0.00013 2.93882 R48 2.76601 0.00007 0.00005 0.00000 0.00005 2.76606 R49 2.88218 -0.00002 -0.00010 0.00005 -0.00006 2.88212 R50 2.07176 0.00001 0.00001 0.00001 0.00003 2.07178 R51 2.57553 -0.00006 0.00007 -0.00010 -0.00003 2.57550 R52 1.91104 0.00002 0.00004 0.00001 0.00005 1.91110 R53 3.49240 0.00001 0.00005 0.00006 0.00011 3.49251 R54 2.05847 0.00000 0.00005 -0.00004 0.00000 2.05847 R55 2.06589 0.00001 0.00005 0.00001 0.00006 2.06595 R56 2.89294 0.00004 0.00019 0.00010 0.00029 2.89323 R57 2.75715 0.00003 -0.00003 0.00008 0.00005 2.75720 R58 2.92029 0.00001 0.00015 -0.00009 0.00006 2.92035 R59 2.07372 -0.00000 0.00000 0.00001 0.00002 2.07374 R60 2.28898 0.00002 0.00001 0.00002 0.00003 2.28901 R61 2.55912 -0.00010 -0.00011 -0.00004 -0.00015 2.55897 R62 1.84508 0.00000 0.00006 -0.00000 0.00006 1.84514 R63 1.92556 -0.00001 -0.00003 -0.00002 -0.00006 1.92550 R64 1.92890 0.00000 0.00000 -0.00003 -0.00003 1.92887 R65 2.89452 -0.00001 -0.00009 0.00001 -0.00008 2.89443 R66 2.06946 -0.00000 -0.00003 -0.00001 -0.00004 2.06942 R67 2.07104 -0.00000 -0.00002 -0.00001 -0.00003 2.07102 R68 2.87110 -0.00003 -0.00010 0.00001 -0.00010 2.87100 R69 2.07398 0.00001 0.00001 0.00003 0.00003 2.07401 R70 2.07434 -0.00001 0.00002 -0.00003 -0.00001 2.07433 R71 2.33413 0.00009 0.00004 0.00004 0.00007 2.33420 A1 1.91213 0.00001 0.00046 0.00008 0.00054 1.91267 A2 1.91874 -0.00002 0.00036 -0.00026 0.00010 1.91884 A3 1.88993 0.00001 0.00023 0.00017 0.00040 1.89033 A4 1.86917 -0.00008 0.00033 -0.00012 0.00020 1.86937 A5 1.90791 -0.00004 0.00018 -0.00024 -0.00007 1.90784 A6 1.98156 0.00003 0.00011 0.00026 0.00037 1.98193 A7 2.01105 0.00014 -0.00066 0.00023 -0.00043 2.01062 A8 1.81722 -0.00002 0.00016 -0.00023 -0.00007 1.81715 A9 1.87852 -0.00002 -0.00013 0.00014 0.00001 1.87853 A10 2.17244 -0.00005 0.00053 0.00004 0.00057 2.17301 A11 1.98041 0.00007 -0.00058 -0.00010 -0.00068 1.97974 A12 2.12933 -0.00001 0.00002 0.00004 0.00006 2.12939 A13 1.84727 -0.00003 -0.00006 -0.00011 -0.00018 1.84709 A14 2.01916 0.00011 0.00013 0.00024 0.00037 2.01952 A15 1.86958 -0.00004 0.00006 -0.00031 -0.00025 1.86934 A16 1.90515 -0.00004 0.00008 0.00002 0.00010 1.90526 A17 1.87509 -0.00005 0.00011 -0.00015 -0.00004 1.87504 A18 1.93298 -0.00001 -0.00030 0.00006 -0.00024 1.93273 A19 1.85340 0.00002 -0.00008 0.00011 0.00003 1.85343 A20 1.94126 -0.00000 -0.00030 0.00017 -0.00013 1.94114 A21 1.90850 0.00002 -0.00030 0.00030 -0.00001 1.90849 A22 1.94721 -0.00001 -0.00022 -0.00003 -0.00025 1.94696 A23 1.85994 -0.00001 0.00009 -0.00007 0.00002 1.85996 A24 1.93898 0.00001 0.00032 -0.00005 0.00027 1.93925 A25 1.86400 -0.00000 0.00046 -0.00034 0.00011 1.86411 A26 2.14312 0.00004 -0.00027 0.00029 0.00002 2.14313 A27 2.01204 -0.00002 0.00033 -0.00027 0.00006 2.01210 A28 2.12800 -0.00002 -0.00006 -0.00002 -0.00008 2.12793 A29 2.12866 -0.00002 -0.00015 0.00005 -0.00012 2.12853 A30 2.13299 -0.00003 0.00001 -0.00027 -0.00028 2.13271 A31 1.99925 0.00004 0.00007 0.00000 0.00005 1.99930 A32 1.85355 -0.00007 0.00004 0.00001 0.00005 1.85361 A33 1.91894 -0.00002 0.00034 -0.00006 0.00027 1.91921 A34 1.89736 0.00002 0.00005 0.00001 0.00005 1.89741 A35 1.98246 0.00013 -0.00042 0.00010 -0.00033 1.98214 A36 1.91563 -0.00001 0.00021 0.00000 0.00021 1.91585 A37 1.89428 -0.00006 -0.00019 -0.00005 -0.00024 1.89404 A38 2.10575 -0.00006 -0.00005 0.00003 -0.00001 2.10574 A39 2.02278 0.00010 -0.00011 0.00002 -0.00008 2.02269 A40 2.15429 -0.00005 0.00014 -0.00005 0.00010 2.15439 A41 1.94175 0.00002 -0.00046 -0.00014 -0.00060 1.94115 A42 1.88388 -0.00004 0.00004 0.00007 0.00011 1.88399 A43 1.93636 0.00002 -0.00002 -0.00000 -0.00002 1.93634 A44 1.87617 -0.00002 0.00029 0.00002 0.00031 1.87648 A45 1.90673 0.00002 0.00009 0.00005 0.00014 1.90687 A46 1.91786 0.00000 0.00007 0.00000 0.00007 1.91793 A47 1.80907 -0.00000 0.00011 -0.00024 -0.00014 1.80894 A48 2.13442 -0.00007 -0.00019 -0.00013 -0.00032 2.13410 A49 2.06065 0.00003 -0.00030 -0.00020 -0.00050 2.06014 A50 2.06617 0.00003 -0.00023 -0.00007 -0.00030 2.06586 A51 1.99691 0.00012 -0.00017 -0.00002 -0.00019 1.99672 A52 1.93647 -0.00004 -0.00009 -0.00000 -0.00010 1.93637 A53 1.86379 -0.00005 -0.00017 -0.00017 -0.00034 1.86345 A54 1.87255 -0.00003 -0.00019 0.00017 -0.00002 1.87253 A55 1.89865 -0.00001 0.00043 -0.00007 0.00036 1.89900 A56 1.89322 0.00002 0.00024 0.00008 0.00032 1.89355 A57 2.14823 -0.00003 -0.00016 0.00016 0.00000 2.14824 A58 1.95534 0.00008 0.00017 -0.00007 0.00010 1.95545 A59 2.17953 -0.00005 -0.00003 -0.00009 -0.00011 2.17942 A60 1.92610 -0.00012 -0.00007 -0.00039 -0.00046 1.92563 A61 2.12841 -0.00001 0.00004 -0.00002 0.00003 2.12843 A62 2.08760 0.00003 -0.00011 0.00018 0.00008 2.08768 A63 2.03791 -0.00002 -0.00012 -0.00006 -0.00018 2.03774 A64 2.01583 0.00002 0.00025 0.00007 0.00033 2.01616 A65 1.93245 0.00000 0.00010 -0.00009 0.00001 1.93245 A66 1.88543 0.00002 0.00032 0.00005 0.00036 1.88580 A67 1.87021 -0.00000 -0.00013 -0.00000 -0.00014 1.87008 A68 1.87475 -0.00002 -0.00017 0.00005 -0.00012 1.87463 A69 1.88028 -0.00002 -0.00043 -0.00008 -0.00051 1.87977 A70 2.15116 0.00001 -0.00021 0.00010 -0.00011 2.15105 A71 1.97552 0.00000 0.00023 -0.00014 0.00009 1.97561 A72 2.15641 -0.00001 -0.00001 0.00004 0.00002 2.15643 A73 1.84809 -0.00002 -0.00009 -0.00005 -0.00013 1.84795 A74 2.15296 -0.00003 0.00007 -0.00015 -0.00008 2.15288 A75 1.98258 0.00012 0.00012 0.00011 0.00022 1.98280 A76 2.14763 -0.00009 -0.00018 0.00004 -0.00014 2.14749 A77 1.94158 0.00008 0.00030 0.00017 0.00047 1.94205 A78 1.91616 -0.00005 -0.00018 0.00003 -0.00014 1.91602 A79 1.87922 0.00001 0.00005 -0.00009 -0.00004 1.87918 A80 1.93381 -0.00005 -0.00011 -0.00012 -0.00022 1.93359 A81 1.86211 0.00000 -0.00001 0.00008 0.00006 1.86218 A82 1.92968 0.00001 -0.00005 -0.00007 -0.00012 1.92956 A83 2.14687 0.00010 0.00028 0.00010 0.00035 2.14722 A84 2.05539 -0.00005 -0.00013 -0.00005 -0.00021 2.05518 A85 2.08084 -0.00005 -0.00005 -0.00004 -0.00012 2.08073 A86 1.94306 -0.00003 0.00032 -0.00011 0.00022 1.94328 A87 1.90832 0.00000 -0.00001 -0.00005 -0.00006 1.90826 A88 1.93158 0.00001 -0.00003 0.00008 0.00004 1.93163 A89 1.89951 0.00001 -0.00029 0.00003 -0.00026 1.89925 A90 1.90583 -0.00001 0.00001 -0.00011 -0.00009 1.90574 A91 1.87397 0.00001 -0.00003 0.00018 0.00015 1.87412 A92 1.76815 0.00003 -0.00029 -0.00008 -0.00037 1.76778 A93 1.96681 -0.00003 -0.00024 -0.00011 -0.00035 1.96645 A94 1.90648 0.00000 0.00030 0.00004 0.00035 1.90683 A95 1.87347 0.00000 -0.00034 -0.00000 -0.00034 1.87313 A96 1.92821 0.00003 0.00027 0.00006 0.00032 1.92853 A97 1.89361 -0.00000 0.00007 -0.00010 -0.00003 1.89358 A98 1.89310 -0.00000 -0.00008 0.00012 0.00005 1.89315 A99 2.17913 -0.00005 -0.00008 -0.00011 -0.00019 2.17894 A100 1.95733 0.00003 0.00009 0.00007 0.00015 1.95749 A101 2.14659 0.00002 0.00000 0.00004 0.00004 2.14663 A102 1.85957 0.00000 0.00006 -0.00003 0.00003 1.85960 A103 1.91157 0.00000 -0.00008 0.00006 -0.00002 1.91156 A104 1.88810 0.00002 0.00005 0.00013 0.00018 1.88828 A105 1.83286 0.00000 0.00010 -0.00001 0.00008 1.83294 A106 1.95064 0.00002 -0.00012 0.00002 -0.00010 1.95054 A107 1.90878 -0.00000 0.00002 0.00007 0.00008 1.90886 A108 1.90920 -0.00001 0.00004 -0.00003 0.00000 1.90921 A109 1.92927 -0.00001 0.00007 -0.00001 0.00006 1.92933 A110 1.89568 0.00000 -0.00008 0.00005 -0.00003 1.89565 A111 1.86832 -0.00000 0.00008 -0.00010 -0.00002 1.86830 A112 1.95816 -0.00001 0.00003 -0.00007 -0.00004 1.95812 A113 1.93477 0.00001 0.00007 -0.00007 -0.00000 1.93477 A114 1.88919 0.00000 -0.00006 -0.00001 -0.00007 1.88912 A115 1.93216 -0.00000 -0.00003 -0.00000 -0.00004 1.93213 A116 1.87749 0.00002 -0.00007 0.00031 0.00024 1.87773 A117 1.86836 -0.00001 0.00006 -0.00015 -0.00009 1.86827 A118 2.02383 -0.00000 -0.00007 0.00012 0.00005 2.02388 A119 2.12083 0.00003 0.00005 -0.00011 -0.00005 2.12077 A120 2.13815 -0.00003 0.00002 -0.00001 0.00002 2.13817 D1 -0.68589 0.00005 0.00167 0.00101 0.00268 -0.68322 D2 -2.87573 -0.00004 0.00215 0.00096 0.00312 -2.87261 D3 1.30990 -0.00001 0.00213 0.00078 0.00291 1.31281 D4 -2.76079 0.00005 0.00089 0.00091 0.00180 -2.75899 D5 1.33256 -0.00004 0.00137 0.00087 0.00224 1.33480 D6 -0.76500 -0.00001 0.00134 0.00069 0.00203 -0.76296 D7 0.39040 -0.00002 -0.00774 -0.00340 -0.01114 0.37926 D8 -2.79868 -0.00003 -0.00837 -0.00368 -0.01205 -2.81073 D9 2.51675 -0.00004 -0.00770 -0.00366 -0.01136 2.50539 D10 -0.67233 -0.00005 -0.00833 -0.00394 -0.01226 -0.68460 D11 -1.71343 0.00000 -0.00810 -0.00352 -0.01162 -1.72505 D12 1.38068 -0.00001 -0.00873 -0.00380 -0.01253 1.36815 D13 -2.84763 0.00003 0.00399 -0.00051 0.00348 -2.84415 D14 -0.75779 0.00001 0.00425 -0.00077 0.00348 -0.75431 D15 1.24193 -0.00001 0.00424 -0.00079 0.00344 1.24537 D16 1.33022 0.00007 0.00389 -0.00032 0.00357 1.33379 D17 -2.86312 0.00004 0.00415 -0.00058 0.00356 -2.85956 D18 -0.86341 0.00003 0.00413 -0.00060 0.00353 -0.85988 D19 -0.68802 0.00003 0.00415 -0.00025 0.00390 -0.68412 D20 1.40183 0.00001 0.00441 -0.00052 0.00389 1.40572 D21 -2.88164 -0.00001 0.00439 -0.00054 0.00385 -2.87779 D22 -3.09444 0.00000 -0.00060 0.00037 -0.00023 -3.09467 D23 0.00099 -0.00001 -0.00119 0.00010 -0.00109 -0.00010 D24 2.87960 -0.00003 -0.00177 -0.00194 -0.00372 2.87589 D25 0.83016 -0.00002 -0.00151 -0.00215 -0.00366 0.82650 D26 -1.22786 -0.00002 -0.00175 -0.00190 -0.00365 -1.23151 D27 0.79277 -0.00001 -0.00201 -0.00159 -0.00360 0.78916 D28 -1.25668 -0.00001 -0.00175 -0.00180 -0.00355 -1.26023 D29 2.96849 -0.00001 -0.00199 -0.00154 -0.00353 2.96495 D30 -1.22424 0.00000 -0.00182 -0.00167 -0.00349 -1.22773 D31 3.00950 0.00001 -0.00156 -0.00188 -0.00344 3.00607 D32 0.95148 0.00001 -0.00179 -0.00162 -0.00342 0.94806 D33 -0.72554 -0.00000 -0.00266 -0.00103 -0.00370 -0.72924 D34 2.42357 -0.00001 -0.00279 -0.00070 -0.00349 2.42008 D35 1.35318 0.00001 -0.00314 -0.00062 -0.00376 1.34942 D36 -1.78089 0.00001 -0.00327 -0.00029 -0.00356 -1.78445 D37 -2.90589 0.00001 -0.00239 -0.00109 -0.00348 -2.90936 D38 0.24323 0.00000 -0.00251 -0.00076 -0.00327 0.23996 D39 3.01274 -0.00002 -0.00045 -0.00078 -0.00123 3.01151 D40 0.10877 0.00002 0.00022 0.00041 0.00063 0.10940 D41 -0.12140 -0.00003 -0.00057 -0.00046 -0.00103 -0.12243 D42 -3.02537 0.00002 0.00010 0.00073 0.00083 -3.02454 D43 -2.77781 0.00007 -0.00029 0.00046 0.00017 -2.77764 D44 1.35374 -0.00004 -0.00000 0.00038 0.00037 1.35411 D45 -0.71765 0.00003 0.00000 0.00047 0.00048 -0.71717 D46 0.14304 0.00002 -0.00092 -0.00068 -0.00160 0.14144 D47 -2.00859 -0.00009 -0.00064 -0.00076 -0.00140 -2.00999 D48 2.20320 -0.00002 -0.00063 -0.00066 -0.00130 2.20191 D49 -0.12977 -0.00000 -0.00172 -0.00006 -0.00178 -0.13155 D50 2.98364 -0.00001 -0.00165 0.00004 -0.00162 2.98203 D51 1.98145 0.00001 -0.00153 -0.00007 -0.00160 1.97986 D52 -1.18832 0.00001 -0.00146 0.00003 -0.00144 -1.18975 D53 -2.17778 0.00002 -0.00191 -0.00007 -0.00198 -2.17976 D54 0.93563 0.00002 -0.00184 0.00002 -0.00182 0.93381 D55 -2.74163 0.00005 0.00181 -0.00020 0.00160 -2.74003 D56 -0.68721 0.00001 0.00192 -0.00021 0.00170 -0.68550 D57 1.41497 0.00000 0.00202 -0.00017 0.00185 1.41682 D58 1.46745 0.00006 0.00179 -0.00024 0.00156 1.46901 D59 -2.76131 0.00002 0.00190 -0.00025 0.00166 -2.75966 D60 -0.65914 0.00001 0.00201 -0.00020 0.00181 -0.65733 D61 -0.66835 0.00003 0.00195 -0.00027 0.00168 -0.66667 D62 1.38607 -0.00001 0.00206 -0.00028 0.00178 1.38786 D63 -2.79493 -0.00002 0.00216 -0.00023 0.00193 -2.79300 D64 3.07552 0.00002 -0.00227 -0.00065 -0.00293 3.07259 D65 0.16131 0.00006 0.00142 0.00137 0.00280 0.16411 D66 -0.09512 0.00002 -0.00221 -0.00055 -0.00277 -0.09788 D67 -3.00933 0.00006 0.00148 0.00147 0.00296 -3.00637 D68 -2.77404 -0.00009 -0.00177 -0.00004 -0.00180 -2.77585 D69 1.45006 -0.00004 -0.00173 -0.00006 -0.00179 1.44827 D70 -0.63033 -0.00004 -0.00203 -0.00010 -0.00213 -0.63246 D71 1.42510 0.00005 0.00034 -0.00092 -0.00058 1.42452 D72 -1.93671 0.00004 0.00002 0.00158 0.00160 -1.93512 D73 2.22497 0.00003 0.00047 0.00137 0.00183 2.22680 D74 0.16498 0.00006 0.00033 0.00137 0.00169 0.16668 D75 0.97682 -0.00000 -0.00372 -0.00046 -0.00418 0.97264 D76 -1.14469 -0.00001 -0.00327 -0.00068 -0.00394 -1.14863 D77 3.07851 0.00001 -0.00341 -0.00067 -0.00408 3.07443 D78 -2.48406 0.00000 0.00336 0.00125 0.00461 -2.47945 D79 0.67044 0.00003 0.00369 0.00110 0.00479 0.67522 D80 -0.32783 0.00001 0.00297 0.00137 0.00435 -0.32348 D81 2.82667 0.00004 0.00330 0.00122 0.00452 2.83119 D82 1.71691 0.00000 0.00338 0.00153 0.00491 1.72182 D83 -1.41178 0.00003 0.00371 0.00137 0.00508 -1.40670 D84 -3.03885 0.00001 -0.00007 0.00006 -0.00000 -3.03886 D85 0.11592 0.00004 0.00027 -0.00010 0.00017 0.11609 D86 1.73436 -0.00000 -0.00183 0.00040 -0.00143 1.73293 D87 -2.41964 0.00001 -0.00174 0.00038 -0.00136 -2.42101 D88 -0.36459 -0.00000 -0.00202 0.00026 -0.00176 -0.36635 D89 -1.14129 0.00001 -0.00106 -0.00002 -0.00108 -1.14237 D90 0.98789 0.00002 -0.00097 -0.00004 -0.00101 0.98688 D91 3.04295 0.00001 -0.00125 -0.00016 -0.00140 3.04154 D92 0.14980 0.00001 0.00119 0.00004 0.00123 0.15102 D93 -2.99777 0.00002 0.00108 -0.00015 0.00093 -2.99684 D94 3.03260 0.00001 0.00044 0.00048 0.00092 3.03352 D95 -0.11497 0.00002 0.00033 0.00029 0.00062 -0.11434 D96 2.92391 0.00000 0.00195 0.00121 0.00316 2.92707 D97 -0.23172 0.00002 0.00250 0.00099 0.00349 -0.22823 D98 0.76176 -0.00001 0.00176 0.00128 0.00303 0.76479 D99 -2.39387 0.00000 0.00230 0.00106 0.00336 -2.39051 D100 -1.25452 0.00003 0.00240 0.00135 0.00375 -1.25077 D101 1.87304 0.00004 0.00294 0.00113 0.00408 1.87712 D102 -3.11788 -0.00004 -0.00080 -0.00029 -0.00109 -3.11897 D103 0.00963 -0.00003 -0.00025 -0.00051 -0.00076 0.00887 D104 1.17271 0.00002 -0.00149 -0.00020 -0.00169 1.17102 D105 -2.96358 -0.00002 -0.00153 -0.00021 -0.00175 -2.96532 D106 -0.86180 -0.00004 -0.00167 -0.00033 -0.00200 -0.86380 D107 -1.97484 0.00003 -0.00159 -0.00039 -0.00198 -1.97682 D108 0.17206 -0.00002 -0.00164 -0.00040 -0.00204 0.17002 D109 2.27384 -0.00003 -0.00177 -0.00052 -0.00229 2.27155 D110 -1.42164 -0.00005 -0.00000 0.00040 0.00039 -1.42125 D111 1.73399 -0.00004 -0.00152 0.00010 -0.00142 1.73256 D112 2.72480 -0.00001 0.00009 0.00032 0.00040 2.72520 D113 -0.40276 0.00000 -0.00144 0.00002 -0.00141 -0.40417 D114 0.62331 0.00001 0.00022 0.00042 0.00064 0.62394 D115 -2.50425 0.00002 -0.00131 0.00013 -0.00118 -2.50543 D116 3.05218 -0.00000 -0.00139 0.00023 -0.00116 3.05102 D117 0.95279 -0.00000 -0.00123 0.00030 -0.00093 0.95186 D118 -1.10797 -0.00002 -0.00117 0.00007 -0.00110 -1.10907 D119 -1.07953 0.00003 -0.00120 0.00038 -0.00081 -1.08034 D120 3.10426 0.00003 -0.00104 0.00045 -0.00058 3.10368 D121 1.04351 0.00001 -0.00098 0.00023 -0.00075 1.04275 D122 0.98127 0.00001 -0.00131 0.00036 -0.00095 0.98032 D123 -1.11812 0.00001 -0.00115 0.00043 -0.00072 -1.11884 D124 3.10431 -0.00001 -0.00109 0.00020 -0.00089 3.10342 D125 -3.11142 0.00002 -0.00011 0.00019 0.00007 -3.11135 D126 0.05905 -0.00001 -0.00035 0.00011 -0.00024 0.05880 D127 0.01594 0.00001 0.00143 0.00049 0.00191 0.01785 D128 -3.09678 -0.00002 0.00119 0.00041 0.00160 -3.09518 D129 -3.12478 -0.00001 -0.00106 0.00151 0.00045 -3.12433 D130 -1.02020 -0.00001 -0.00106 0.00140 0.00034 -1.01986 D131 1.02046 0.00000 -0.00124 0.00156 0.00032 1.02078 D132 -0.26622 -0.00001 0.00377 0.00006 0.00383 -0.26239 D133 2.89219 -0.00001 0.00345 0.00029 0.00374 2.89593 D134 1.88393 0.00001 0.00417 0.00009 0.00426 1.88819 D135 -1.24085 0.00001 0.00385 0.00031 0.00417 -1.23668 D136 -2.35000 0.00001 0.00405 0.00025 0.00430 -2.34570 D137 0.80840 0.00001 0.00374 0.00048 0.00421 0.81262 D138 -1.17608 -0.00002 -0.00430 -0.00187 -0.00617 -1.18224 D139 0.81255 -0.00001 -0.00420 -0.00178 -0.00599 0.80657 D140 2.96911 -0.00002 -0.00472 -0.00188 -0.00661 2.96251 D141 -1.32544 -0.00001 -0.00463 -0.00180 -0.00642 -1.33187 D142 0.89599 -0.00004 -0.00483 -0.00200 -0.00683 0.88916 D143 2.88462 -0.00003 -0.00473 -0.00192 -0.00665 2.87797 D144 3.06244 0.00000 -0.00030 -0.00014 -0.00043 3.06201 D145 0.92033 0.00000 -0.00032 -0.00018 -0.00050 0.91983 D146 -1.12072 0.00001 -0.00044 -0.00008 -0.00052 -1.12125 D147 -1.04782 -0.00002 -0.00021 -0.00021 -0.00042 -1.04824 D148 3.09325 -0.00002 -0.00022 -0.00026 -0.00049 3.09276 D149 1.05220 -0.00001 -0.00035 -0.00016 -0.00051 1.05169 D150 1.02561 -0.00000 -0.00001 -0.00022 -0.00024 1.02537 D151 -1.11651 0.00000 -0.00003 -0.00027 -0.00031 -1.11681 D152 3.12563 0.00001 -0.00016 -0.00017 -0.00033 3.12530 D153 3.10571 0.00002 0.00081 0.00024 0.00105 3.10676 D154 -0.01943 0.00002 0.00051 0.00046 0.00097 -0.01846 D155 2.91977 0.00001 0.00185 -0.00111 0.00074 2.92052 D156 -1.19336 0.00000 0.00188 -0.00121 0.00067 -1.19269 D157 0.85083 -0.00000 0.00196 -0.00144 0.00052 0.85135 D158 -1.23302 0.00001 0.00184 -0.00101 0.00082 -1.23220 D159 0.93703 0.00000 0.00187 -0.00112 0.00075 0.93778 D160 2.98122 -0.00000 0.00194 -0.00134 0.00060 2.98182 D161 0.81186 0.00000 0.00193 -0.00111 0.00082 0.81268 D162 2.98192 -0.00000 0.00196 -0.00122 0.00074 2.98265 D163 -1.25708 -0.00001 0.00204 -0.00145 0.00059 -1.25649 D164 2.57103 0.00000 -0.00019 0.00107 0.00088 2.57192 D165 -0.59975 0.00003 0.00006 0.00114 0.00120 -0.59855 D166 0.39953 0.00001 -0.00027 0.00121 0.00094 0.40047 D167 -2.77125 0.00003 -0.00003 0.00129 0.00126 -2.76999 D168 -1.63632 0.00001 -0.00028 0.00121 0.00093 -1.63539 D169 1.47608 0.00003 -0.00004 0.00129 0.00124 1.47733 Item Value Threshold Converged? Maximum Force 0.000330 0.002500 YES RMS Force 0.000042 0.001667 YES Maximum Displacement 0.053801 0.010000 NO RMS Displacement 0.005481 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.038449 3.852749 0.852612 2 6 0 -8.807523 2.412652 0.774225 3 6 0 -9.209960 1.819418 2.121677 4 8 0 -9.964404 2.350036 2.907430 5 8 0 -8.685588 0.591013 2.347598 6 6 0 -7.347027 2.152504 0.352018 7 6 0 -7.045898 0.740879 -0.167873 8 6 0 -5.704774 0.694578 -0.895926 9 8 0 -5.335958 1.576437 -1.668409 10 7 0 -4.939543 -0.404283 -0.637836 11 6 0 -3.717375 -0.675526 -1.366094 12 6 0 -3.440161 -2.188939 -1.196256 13 8 0 -4.120355 -2.868324 -0.431131 14 6 0 -2.571919 0.229018 -0.835206 15 16 0 -1.236499 0.440635 -2.109661 16 7 0 -2.440790 -2.697945 -1.960880 17 6 0 -2.008161 -4.079649 -1.851983 18 6 0 -0.613394 -4.259400 -1.252594 19 8 0 0.169792 -5.097417 -1.640563 20 8 0 -0.380969 -3.397791 -0.251801 21 7 0 3.598564 -1.768057 2.070542 22 6 0 4.227843 -2.945575 2.624913 23 6 0 5.604262 -3.283166 2.059506 24 8 0 6.345128 -4.095747 2.560461 25 8 0 5.901631 -2.593980 0.934271 26 6 0 2.655680 -1.848197 1.105433 27 8 0 2.151369 -2.912347 0.736318 28 6 0 2.257733 -0.468837 0.507508 29 7 0 3.366321 0.125053 -0.241387 30 6 0 1.027801 -0.626676 -0.380437 31 16 0 0.424376 1.010088 -0.990812 32 6 0 7.287034 3.117640 -0.821496 33 6 0 7.760867 4.482640 -0.315225 34 8 0 8.751123 4.665452 0.357976 35 8 0 6.928585 5.483140 -0.689430 36 7 0 8.317657 2.090207 -0.716525 37 6 0 6.021314 2.696128 -0.041438 38 6 0 5.432375 1.388349 -0.578906 39 6 0 4.386944 0.803114 0.355305 40 8 0 4.464451 0.902816 1.584040 41 1 0 -9.898083 4.032938 1.366450 42 1 0 -9.138282 4.239367 -0.082511 43 1 0 -9.465790 1.896760 0.043765 44 1 0 -9.044876 0.302220 3.208342 45 1 0 -7.114835 2.855692 -0.454723 46 1 0 -6.680853 2.410228 1.183311 47 1 0 -7.812011 0.451956 -0.902836 48 1 0 -7.083509 0.000702 0.635348 49 1 0 -5.279671 -1.181338 -0.080554 50 1 0 -3.880951 -0.444526 -2.427678 51 1 0 -2.989613 1.214638 -0.631086 52 1 0 -2.136756 -0.186715 0.077297 53 1 0 -1.854087 -2.048483 -2.472237 54 1 0 -2.006487 -4.567017 -2.830765 55 1 0 -2.735474 -4.588726 -1.211965 56 1 0 0.557779 -3.471160 0.054245 57 1 0 4.017294 -0.849360 2.229516 58 1 0 4.338867 -2.851009 3.709215 59 1 0 3.575230 -3.801863 2.430756 60 1 0 6.784673 -2.904270 0.656461 61 1 0 2.044567 0.207336 1.343758 62 1 0 3.358630 0.030449 -1.248233 63 1 0 0.231353 -1.104974 0.188306 64 1 0 1.249549 -1.269843 -1.236222 65 1 0 7.020112 3.236145 -1.879297 66 1 0 7.287072 6.303497 -0.299722 67 1 0 9.073625 2.298458 -1.367192 68 1 0 8.740451 2.156487 0.210143 69 1 0 5.279709 3.500377 -0.090649 70 1 0 6.274853 2.557174 1.015673 71 1 0 5.017387 1.531068 -1.584870 72 1 0 6.245384 0.656129 -0.667155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910266 0.0258255 0.0223001 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.2378157256 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -2809.08857545 A.U. after 9 cycles Convg = 0.8340D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000247567 RMS 0.000031921 Step number 52 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.83D+00 RLast= 4.46D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00109 0.00172 0.00208 0.00236 Eigenvalues --- 0.00294 0.00323 0.00358 0.00454 0.00473 Eigenvalues --- 0.00584 0.00666 0.00797 0.00951 0.01345 Eigenvalues --- 0.01425 0.01461 0.01511 0.01657 0.01684 Eigenvalues --- 0.01878 0.01964 0.02135 0.02155 0.02205 Eigenvalues --- 0.02308 0.02338 0.02482 0.02604 0.02823 Eigenvalues --- 0.02863 0.02968 0.03050 0.03441 0.03468 Eigenvalues --- 0.03538 0.03606 0.03827 0.03966 0.03982 Eigenvalues --- 0.04014 0.04151 0.04218 0.04272 0.04390 Eigenvalues --- 0.04406 0.04632 0.04675 0.04712 0.04779 Eigenvalues --- 0.04819 0.04893 0.04997 0.05199 0.05243 Eigenvalues --- 0.05357 0.05375 0.05481 0.05505 0.05555 Eigenvalues --- 0.05577 0.05684 0.05736 0.05808 0.06051 Eigenvalues --- 0.06574 0.06970 0.07058 0.07093 0.07284 Eigenvalues --- 0.07816 0.08107 0.08489 0.08944 0.09581 Eigenvalues --- 0.09585 0.10598 0.10735 0.11230 0.11333 Eigenvalues --- 0.12066 0.12303 0.12750 0.12844 0.12917 Eigenvalues --- 0.13750 0.14008 0.14269 0.15191 0.15538 Eigenvalues --- 0.15709 0.15927 0.15992 0.16008 0.16019 Eigenvalues --- 0.16028 0.16085 0.16106 0.16242 0.16753 Eigenvalues --- 0.17211 0.17493 0.18702 0.18755 0.19197 Eigenvalues --- 0.19526 0.19733 0.20205 0.21288 0.21822 Eigenvalues --- 0.21899 0.22060 0.22182 0.22314 0.22620 Eigenvalues --- 0.22949 0.23401 0.23522 0.23688 0.23899 Eigenvalues --- 0.24730 0.24797 0.24939 0.24956 0.25039 Eigenvalues --- 0.25045 0.25058 0.25083 0.25163 0.25217 Eigenvalues --- 0.25374 0.25559 0.25935 0.26463 0.26752 Eigenvalues --- 0.26900 0.27169 0.27324 0.27489 0.27591 Eigenvalues --- 0.27871 0.28217 0.31578 0.32885 0.34131 Eigenvalues --- 0.34168 0.34227 0.34233 0.34265 0.34293 Eigenvalues --- 0.34300 0.34310 0.34343 0.34385 0.34396 Eigenvalues --- 0.34430 0.34447 0.34460 0.34475 0.34497 Eigenvalues --- 0.34537 0.34650 0.34812 0.34949 0.35433 Eigenvalues --- 0.35634 0.35837 0.37104 0.37555 0.38148 Eigenvalues --- 0.38289 0.38527 0.38914 0.39324 0.43329 Eigenvalues --- 0.43926 0.43955 0.44005 0.44090 0.45022 Eigenvalues --- 0.46417 0.47144 0.51401 0.60008 0.60869 Eigenvalues --- 0.61199 0.62079 0.64068 0.65791 0.66648 Eigenvalues --- 0.66866 0.70597 0.74417 0.76671 0.76918 Eigenvalues --- 0.78710 0.80472 0.88948 0.90633 0.92281 Eigenvalues --- 0.92859 0.93398 0.93732 0.94144 0.94263 Eigenvalues --- 0.94421 0.95794 1.01228 1.16808 4.73040 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16528 -0.03946 -0.31219 0.21336 -0.06766 DIIS coeff's: -0.09019 0.19706 0.01518 -0.10924 -0.02562 DIIS coeff's: 0.03901 0.02806 -0.01160 0.00097 -0.00336 DIIS coeff's: 0.00666 -0.01703 0.01078 Cosine: 0.881 > 0.500 Length: 1.238 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00300544 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76013 0.00002 -0.00002 0.00006 0.00004 2.76017 R2 1.92295 -0.00000 -0.00002 0.00001 -0.00001 1.92294 R3 1.92149 0.00000 -0.00000 0.00000 -0.00000 1.92148 R4 2.88424 -0.00003 0.00016 -0.00013 0.00002 2.88426 R5 2.91471 -0.00010 -0.00023 -0.00020 -0.00043 2.91427 R6 2.09839 0.00001 0.00003 0.00003 0.00006 2.09845 R7 2.28973 -0.00000 -0.00003 -0.00001 -0.00004 2.28969 R8 2.55985 0.00009 0.00014 0.00012 0.00025 2.56011 R9 1.84514 -0.00004 0.00003 -0.00004 -0.00001 1.84513 R10 2.89914 -0.00001 0.00004 -0.00006 -0.00002 2.89912 R11 2.06942 0.00001 0.00000 0.00004 0.00004 2.06946 R12 2.07118 0.00001 0.00002 -0.00001 0.00001 2.07119 R13 2.88505 -0.00002 -0.00009 -0.00000 -0.00010 2.88495 R14 2.07919 -0.00001 0.00004 -0.00004 -0.00000 2.07919 R15 2.06529 0.00003 -0.00004 0.00011 0.00007 2.06536 R16 2.32247 -0.00002 0.00001 -0.00002 -0.00001 2.32245 R17 2.57702 0.00003 0.00008 0.00004 0.00013 2.57715 R18 2.73693 -0.00004 -0.00016 0.00002 -0.00014 2.73679 R19 1.91792 -0.00002 0.00003 -0.00001 0.00001 1.91794 R20 2.92518 -0.00005 -0.00014 -0.00008 -0.00022 2.92496 R21 2.93493 0.00005 0.00029 -0.00007 0.00022 2.93515 R22 2.07619 0.00001 0.00005 -0.00000 0.00004 2.07623 R23 2.32186 -0.00001 0.00005 -0.00004 0.00001 2.32187 R24 2.56508 0.00002 0.00003 0.00009 0.00012 2.56519 R25 3.51121 -0.00001 -0.00024 -0.00006 -0.00030 3.51092 R26 2.05935 -0.00000 -0.00001 0.00001 -0.00000 2.05935 R27 2.06566 -0.00000 -0.00001 -0.00000 -0.00001 2.06565 R28 3.93436 0.00003 -0.00016 0.00009 -0.00007 3.93429 R29 2.74377 -0.00000 0.00015 -0.00002 0.00013 2.74390 R30 1.91554 -0.00001 0.00008 -0.00001 0.00007 1.91561 R31 2.88884 -0.00009 -0.00007 -0.00010 -0.00017 2.88867 R32 2.06624 -0.00001 -0.00001 -0.00003 -0.00004 2.06621 R33 2.06816 0.00001 -0.00003 0.00004 0.00001 2.06817 R34 2.28819 -0.00003 0.00000 -0.00003 -0.00003 2.28816 R35 2.53391 0.00025 0.00025 0.00020 0.00044 2.53435 R36 1.87102 0.00002 0.00009 0.00002 0.00011 1.87113 R37 2.73186 -0.00004 -0.00015 -0.00003 -0.00018 2.73168 R38 2.55420 -0.00003 0.00000 -0.00003 -0.00003 2.55417 R39 1.93142 0.00002 0.00011 -0.00000 0.00011 1.93153 R40 2.88342 -0.00003 -0.00014 -0.00003 -0.00017 2.88324 R41 2.06748 0.00001 0.00005 0.00004 0.00008 2.06757 R42 2.06736 0.00000 0.00003 -0.00002 0.00002 2.06737 R43 2.28346 -0.00001 0.00001 -0.00001 0.00000 2.28347 R44 2.55607 0.00003 0.00009 0.00003 0.00013 2.55619 R45 1.84500 -0.00003 0.00004 -0.00003 0.00001 1.84501 R46 2.33210 -0.00002 -0.00001 0.00001 -0.00000 2.33210 R47 2.93882 0.00000 0.00005 0.00002 0.00007 2.93889 R48 2.76606 0.00002 0.00008 -0.00003 0.00005 2.76611 R49 2.88212 0.00001 -0.00011 0.00009 -0.00002 2.88210 R50 2.07178 0.00000 0.00001 0.00001 0.00002 2.07181 R51 2.57550 -0.00006 -0.00003 -0.00005 -0.00008 2.57541 R52 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0.00050 -0.00017 0.00033 -2.34537 D137 0.81262 -0.00000 0.00064 -0.00029 0.00035 0.81297 D138 -1.18224 -0.00001 -0.00278 -0.00087 -0.00365 -1.18589 D139 0.80657 -0.00000 -0.00271 -0.00067 -0.00338 0.80319 D140 2.96251 -0.00000 -0.00277 -0.00074 -0.00352 2.95899 D141 -1.33187 0.00000 -0.00270 -0.00055 -0.00325 -1.33512 D142 0.88916 -0.00001 -0.00290 -0.00094 -0.00384 0.88532 D143 2.87797 -0.00001 -0.00283 -0.00075 -0.00357 2.87440 D144 3.06201 0.00000 -0.00009 -0.00033 -0.00042 3.06159 D145 0.91983 0.00000 -0.00008 -0.00032 -0.00040 0.91943 D146 -1.12125 0.00001 -0.00012 -0.00025 -0.00037 -1.12162 D147 -1.04824 -0.00001 -0.00020 -0.00049 -0.00069 -1.04892 D148 3.09276 -0.00001 -0.00018 -0.00048 -0.00066 3.09210 D149 1.05169 -0.00000 -0.00023 -0.00040 -0.00063 1.05106 D150 1.02537 -0.00000 -0.00001 -0.00040 -0.00041 1.02496 D151 -1.11681 -0.00000 0.00000 -0.00039 -0.00039 -1.11720 D152 3.12530 0.00000 -0.00004 -0.00032 -0.00036 3.12495 D153 3.10676 0.00001 0.00034 0.00010 0.00045 3.10721 D154 -0.01846 0.00001 0.00048 -0.00001 0.00047 -0.01799 D155 2.92052 0.00000 0.00014 -0.00013 0.00001 2.92053 D156 -1.19269 -0.00000 0.00011 -0.00028 -0.00017 -1.19286 D157 0.85135 -0.00000 0.00009 -0.00029 -0.00020 0.85115 D158 -1.23220 0.00001 0.00014 -0.00011 0.00002 -1.23217 D159 0.93778 -0.00000 0.00011 -0.00027 -0.00016 0.93762 D160 2.98182 -0.00000 0.00008 -0.00027 -0.00019 2.98163 D161 0.81268 0.00000 0.00015 -0.00016 -0.00001 0.81267 D162 2.98265 -0.00001 0.00012 -0.00031 -0.00019 2.98246 D163 -1.25649 -0.00000 0.00009 -0.00032 -0.00023 -1.25672 D164 2.57192 0.00001 0.00104 0.00112 0.00216 2.57407 D165 -0.59855 0.00002 0.00120 0.00120 0.00240 -0.59615 D166 0.40047 0.00001 0.00103 0.00122 0.00225 0.40272 D167 -2.76999 0.00002 0.00120 0.00130 0.00249 -2.76750 D168 -1.63539 0.00001 0.00106 0.00121 0.00227 -1.63312 D169 1.47733 0.00003 0.00123 0.00129 0.00252 1.47985 Item Value Threshold Converged? Maximum Force 0.000248 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.018493 0.010000 NO RMS Displacement 0.003006 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.039288 3.854029 0.848900 2 6 0 -8.806881 2.414006 0.773153 3 6 0 -9.206583 1.822890 2.122362 4 8 0 -9.961129 2.353667 2.907878 5 8 0 -8.678602 0.596323 2.350654 6 6 0 -7.346833 2.154664 0.349738 7 6 0 -7.044687 0.741735 -0.165969 8 6 0 -5.704046 0.694237 -0.894726 9 8 0 -5.335254 1.575202 -1.668230 10 7 0 -4.938660 -0.404287 -0.635309 11 6 0 -3.717632 -0.677068 -1.364760 12 6 0 -3.441327 -2.190488 -1.194574 13 8 0 -4.121683 -2.869235 -0.429018 14 6 0 -2.570725 0.226959 -0.835792 15 16 0 -1.236954 0.437102 -2.111989 16 7 0 -2.442805 -2.700471 -1.959765 17 6 0 -2.010035 -4.082071 -1.849218 18 6 0 -0.615775 -4.261283 -1.248716 19 8 0 0.167931 -5.099128 -1.635961 20 8 0 -0.383923 -3.399280 -0.247817 21 7 0 3.599048 -1.768051 2.068928 22 6 0 4.228624 -2.945189 2.623520 23 6 0 5.605733 -3.281577 2.059325 24 8 0 6.346530 -4.094190 2.560335 25 8 0 5.904281 -2.590692 0.935364 26 6 0 2.655351 -1.848656 1.104677 27 8 0 2.150354 -2.912901 0.736776 28 6 0 2.257223 -0.469720 0.505798 29 7 0 3.365798 0.124687 -0.242758 30 6 0 1.027993 -0.628658 -0.382901 31 16 0 0.424901 1.007599 -0.995196 32 6 0 7.285642 3.118973 -0.821743 33 6 0 7.759971 4.483403 -0.314249 34 8 0 8.750854 4.665171 0.358345 35 8 0 6.927568 5.484444 -0.686452 36 7 0 8.316478 2.091522 -0.718398 37 6 0 6.020390 2.696773 -0.041296 38 6 0 5.430577 1.389998 -0.580161 39 6 0 4.385671 0.803754 0.353973 40 8 0 4.462837 0.903771 1.582738 41 1 0 -9.898718 4.034498 1.362970 42 1 0 -9.140001 4.238808 -0.086886 43 1 0 -9.465500 1.895752 0.044639 44 1 0 -9.035912 0.308835 3.212653 45 1 0 -7.116793 2.855622 -0.459586 46 1 0 -6.679913 2.416041 1.179297 47 1 0 -7.811004 0.449610 -0.899447 48 1 0 -7.081098 0.004074 0.639668 49 1 0 -5.279563 -1.181140 -0.078205 50 1 0 -3.882078 -0.446486 -2.426325 51 1 0 -2.987570 1.212882 -0.631407 52 1 0 -2.134766 -0.188813 0.076308 53 1 0 -1.855177 -2.051365 -2.470580 54 1 0 -2.007467 -4.570146 -2.827623 55 1 0 -2.737934 -4.590614 -1.209432 56 1 0 0.555132 -3.472349 0.057548 57 1 0 4.017774 -0.849153 2.227122 58 1 0 4.338484 -2.851102 3.708028 59 1 0 3.576841 -3.801947 2.428595 60 1 0 6.788198 -2.899607 0.658791 61 1 0 2.042930 0.206700 1.341577 62 1 0 3.358355 0.030018 -1.249615 63 1 0 0.231178 -1.106405 0.185786 64 1 0 1.250400 -1.272551 -1.237977 65 1 0 7.018187 3.238727 -1.879260 66 1 0 7.286731 6.304335 -0.296379 67 1 0 9.070433 2.298621 -1.371739 68 1 0 8.742012 2.159014 0.206923 69 1 0 5.278997 3.501328 -0.088771 70 1 0 6.274707 2.556267 1.015408 71 1 0 5.014679 1.534345 -1.585540 72 1 0 6.243312 0.657686 -0.670300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0909988 0.0258321 0.0223027 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.3460797005 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) SCF Done: E(RB+HF-LYP) = -2809.08857665 A.U. after 8 cycles Convg = 0.4347D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000121600 RMS 0.000018266 Step number 53 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 1.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00109 0.00166 0.00208 0.00236 Eigenvalues --- 0.00308 0.00310 0.00363 0.00443 0.00471 Eigenvalues --- 0.00585 0.00678 0.00794 0.00881 0.01264 Eigenvalues --- 0.01345 0.01435 0.01512 0.01613 0.01668 Eigenvalues --- 0.01900 0.01985 0.02129 0.02139 0.02207 Eigenvalues --- 0.02275 0.02357 0.02490 0.02618 0.02858 Eigenvalues --- 0.02916 0.02972 0.03048 0.03282 0.03483 Eigenvalues --- 0.03548 0.03622 0.03874 0.03962 0.03969 Eigenvalues --- 0.04026 0.04153 0.04221 0.04271 0.04397 Eigenvalues --- 0.04418 0.04646 0.04681 0.04711 0.04782 Eigenvalues --- 0.04825 0.04899 0.04999 0.05196 0.05235 Eigenvalues --- 0.05366 0.05426 0.05467 0.05516 0.05553 Eigenvalues --- 0.05589 0.05670 0.05717 0.05830 0.06062 Eigenvalues --- 0.06588 0.06973 0.07054 0.07129 0.07284 Eigenvalues --- 0.07815 0.08107 0.08487 0.08950 0.09570 Eigenvalues --- 0.09586 0.10600 0.10752 0.11236 0.11332 Eigenvalues --- 0.11999 0.12085 0.12747 0.12866 0.12919 Eigenvalues --- 0.13762 0.14018 0.14268 0.14750 0.15538 Eigenvalues --- 0.15728 0.15929 0.15992 0.16008 0.16020 Eigenvalues --- 0.16033 0.16085 0.16106 0.16241 0.16753 Eigenvalues --- 0.17446 0.17522 0.18756 0.18864 0.19241 Eigenvalues --- 0.19571 0.19780 0.20207 0.21284 0.21824 Eigenvalues --- 0.21908 0.22059 0.22254 0.22345 0.22617 Eigenvalues --- 0.22918 0.23353 0.23562 0.23707 0.23976 Eigenvalues --- 0.24747 0.24818 0.24885 0.24966 0.25033 Eigenvalues --- 0.25049 0.25071 0.25125 0.25163 0.25205 Eigenvalues --- 0.25346 0.25603 0.25944 0.26549 0.26771 Eigenvalues --- 0.26997 0.27175 0.27344 0.27500 0.27655 Eigenvalues --- 0.27880 0.28264 0.32555 0.32979 0.34129 Eigenvalues --- 0.34167 0.34222 0.34237 0.34262 0.34294 Eigenvalues --- 0.34302 0.34316 0.34345 0.34385 0.34396 Eigenvalues --- 0.34424 0.34442 0.34460 0.34480 0.34498 Eigenvalues --- 0.34537 0.34637 0.34921 0.35061 0.35458 Eigenvalues --- 0.35663 0.36185 0.36860 0.37466 0.38159 Eigenvalues --- 0.38304 0.38529 0.38875 0.39608 0.43326 Eigenvalues --- 0.43925 0.43960 0.44007 0.44091 0.44965 Eigenvalues --- 0.46442 0.47215 0.51413 0.59937 0.60876 Eigenvalues --- 0.61200 0.62039 0.63743 0.65749 0.66491 Eigenvalues --- 0.66854 0.70576 0.74370 0.76675 0.76918 Eigenvalues --- 0.78300 0.79328 0.86878 0.90911 0.92261 Eigenvalues --- 0.92858 0.93393 0.93727 0.94149 0.94260 Eigenvalues --- 0.94429 0.95853 1.01322 1.16701 4.68774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.10757 0.22039 -0.47709 0.05672 0.18441 DIIS coeff's: -0.10830 -0.02929 0.01289 0.05502 -0.00989 DIIS coeff's: -0.03860 0.02122 0.00764 -0.00320 -0.00085 DIIS coeff's: 0.00644 -0.01016 0.00289 0.00220 Cosine: 0.907 > 0.500 Length: 1.039 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00299978 RMS(Int)= 0.00000307 Iteration 2 RMS(Cart)= 0.00000558 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76017 -0.00002 -0.00009 0.00002 -0.00007 2.76011 R2 1.92294 -0.00000 -0.00000 -0.00001 -0.00001 1.92292 R3 1.92148 0.00000 -0.00001 0.00001 -0.00001 1.92148 R4 2.88426 -0.00001 0.00002 -0.00007 -0.00006 2.88420 R5 2.91427 0.00005 -0.00008 0.00023 0.00015 2.91443 R6 2.09845 0.00000 0.00003 -0.00000 0.00003 2.09848 R7 2.28969 -0.00001 -0.00003 -0.00001 -0.00004 2.28965 R8 2.56011 -0.00000 0.00014 0.00002 0.00016 2.56027 R9 1.84513 -0.00003 -0.00000 -0.00003 -0.00004 1.84510 R10 2.89912 -0.00001 -0.00002 -0.00004 -0.00006 2.89906 R11 2.06946 -0.00000 0.00000 -0.00001 -0.00001 2.06945 R12 2.07119 0.00000 0.00001 -0.00001 0.00000 2.07119 R13 2.88495 0.00000 -0.00005 -0.00000 -0.00005 2.88490 R14 2.07919 0.00001 -0.00001 0.00003 0.00001 2.07920 R15 2.06536 -0.00002 0.00002 -0.00000 0.00002 2.06538 R16 2.32245 -0.00002 0.00001 -0.00003 -0.00002 2.32243 R17 2.57715 0.00002 0.00003 0.00006 0.00009 2.57724 R18 2.73679 -0.00001 -0.00010 0.00000 -0.00009 2.73670 R19 1.91794 -0.00001 -0.00001 -0.00000 -0.00002 1.91792 R20 2.92496 -0.00001 -0.00012 -0.00001 -0.00013 2.92483 R21 2.93515 -0.00000 0.00016 -0.00008 0.00008 2.93522 R22 2.07623 -0.00000 0.00002 -0.00000 0.00002 2.07625 R23 2.32187 -0.00003 0.00000 -0.00002 -0.00002 2.32185 R24 2.56519 0.00002 0.00005 0.00007 0.00012 2.56531 R25 3.51092 0.00001 -0.00018 0.00003 -0.00015 3.51076 R26 2.05935 0.00000 -0.00000 0.00001 0.00001 2.05936 R27 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R28 3.93429 0.00004 -0.00007 0.00014 0.00006 3.93435 R29 2.74390 -0.00003 0.00005 -0.00003 0.00002 2.74392 R30 1.91561 -0.00002 0.00003 -0.00001 0.00002 1.91563 R31 2.88867 -0.00005 -0.00011 -0.00007 -0.00018 2.88850 R32 2.06621 0.00000 -0.00001 -0.00001 -0.00002 2.06619 R33 2.06817 0.00000 0.00000 0.00002 0.00002 2.06820 R34 2.28816 -0.00002 -0.00001 -0.00002 -0.00004 2.28812 R35 2.53435 0.00012 0.00025 0.00012 0.00037 2.53472 R36 1.87113 -0.00004 0.00005 -0.00003 0.00002 1.87115 R37 2.73168 0.00001 -0.00009 0.00003 -0.00007 2.73161 R38 2.55417 -0.00001 -0.00000 -0.00000 -0.00000 2.55416 R39 1.93153 -0.00001 0.00008 -0.00003 0.00005 1.93158 R40 2.88324 0.00000 -0.00009 0.00003 -0.00006 2.88318 R41 2.06757 -0.00000 0.00003 -0.00001 0.00002 2.06759 R42 2.06737 -0.00000 0.00002 -0.00000 0.00002 2.06739 R43 2.28347 -0.00002 0.00001 -0.00001 -0.00000 2.28346 R44 2.55619 -0.00001 0.00006 -0.00002 0.00004 2.55623 R45 1.84501 -0.00003 0.00000 -0.00003 -0.00003 1.84498 R46 2.33210 -0.00001 -0.00002 0.00002 0.00000 2.33210 R47 2.93889 -0.00002 0.00004 -0.00007 -0.00003 2.93886 R48 2.76611 0.00000 0.00004 0.00000 0.00004 2.76615 R49 2.88210 0.00001 -0.00002 0.00003 0.00000 2.88210 R50 2.07181 0.00000 0.00001 0.00001 0.00001 2.07182 R51 2.57541 -0.00004 -0.00007 -0.00002 -0.00009 2.57532 R52 1.91113 -0.00001 0.00001 -0.00001 0.00000 1.91113 R53 3.49265 0.00000 0.00007 0.00002 0.00009 3.49275 R54 2.05847 -0.00001 -0.00001 0.00000 -0.00001 2.05846 R55 2.06596 -0.00000 0.00001 -0.00001 -0.00001 2.06596 R56 2.89332 -0.00001 0.00008 -0.00006 0.00001 2.89334 R57 2.75729 -0.00001 0.00003 -0.00001 0.00003 2.75732 R58 2.92035 -0.00002 -0.00003 -0.00001 -0.00004 2.92031 R59 2.07372 -0.00000 -0.00001 -0.00001 -0.00002 2.07370 R60 2.28904 0.00000 0.00002 0.00001 0.00002 2.28907 R61 2.55883 -0.00004 -0.00005 -0.00007 -0.00012 2.55870 R62 1.84515 -0.00003 0.00000 -0.00003 -0.00002 1.84512 R63 1.92547 0.00000 -0.00001 0.00000 -0.00001 1.92546 R64 1.92887 -0.00001 -0.00001 -0.00000 -0.00001 1.92885 R65 2.89438 -0.00000 -0.00002 -0.00003 -0.00005 2.89432 R66 2.06942 0.00000 0.00000 0.00002 0.00002 2.06944 R67 2.07099 0.00000 -0.00001 -0.00000 -0.00001 2.07097 R68 2.87097 0.00001 -0.00001 0.00003 0.00001 2.87098 R69 2.07405 0.00000 0.00002 0.00000 0.00002 2.07407 R70 2.07435 0.00000 -0.00000 0.00002 0.00002 2.07438 R71 2.33427 0.00000 0.00004 0.00001 0.00004 2.33431 A1 1.91287 -0.00001 -0.00000 0.00012 0.00012 1.91298 A2 1.91890 -0.00000 -0.00006 0.00012 0.00006 1.91896 A3 1.89038 0.00000 0.00004 0.00001 0.00005 1.89043 A4 1.86954 -0.00003 -0.00003 0.00007 0.00004 1.86958 A5 1.90782 -0.00002 -0.00001 0.00000 -0.00001 1.90780 A6 1.98207 0.00001 0.00005 -0.00004 0.00001 1.98208 A7 2.01032 0.00006 0.00010 -0.00017 -0.00007 2.01025 A8 1.81715 -0.00000 -0.00016 0.00019 0.00003 1.81717 A9 1.87855 -0.00001 0.00006 -0.00006 -0.00000 1.87855 A10 2.17307 -0.00000 -0.00001 0.00019 0.00019 2.17325 A11 1.97964 0.00004 -0.00002 -0.00012 -0.00014 1.97950 A12 2.12947 -0.00004 0.00003 -0.00009 -0.00006 2.12942 A13 1.84702 0.00000 -0.00005 0.00004 -0.00001 1.84702 A14 2.01932 0.00006 -0.00003 0.00012 0.00009 2.01941 A15 1.86935 -0.00002 -0.00004 -0.00001 -0.00005 1.86931 A16 1.90517 -0.00002 0.00005 -0.00001 0.00004 1.90521 A17 1.87518 -0.00003 0.00002 -0.00001 0.00001 1.87519 A18 1.93288 -0.00001 -0.00004 -0.00001 -0.00004 1.93283 A19 1.85344 0.00001 0.00004 -0.00010 -0.00006 1.85338 A20 1.94128 -0.00000 0.00010 -0.00003 0.00007 1.94135 A21 1.90863 -0.00000 0.00008 -0.00005 0.00003 1.90867 A22 1.94685 0.00001 -0.00008 0.00009 0.00001 1.94686 A23 1.85995 0.00000 -0.00000 0.00007 0.00007 1.86002 A24 1.93920 -0.00001 -0.00002 -0.00003 -0.00005 1.93916 A25 1.86398 -0.00001 -0.00008 -0.00006 -0.00014 1.86384 A26 2.14320 0.00001 0.00009 -0.00006 0.00003 2.14323 A27 2.01209 -0.00001 -0.00006 0.00007 0.00001 2.01209 A28 2.12788 -0.00000 -0.00003 -0.00001 -0.00004 2.12784 A29 2.12832 -0.00001 -0.00008 -0.00013 -0.00020 2.12812 A30 2.13230 0.00000 -0.00023 -0.00000 -0.00023 2.13207 A31 1.99928 0.00001 0.00002 -0.00002 0.00000 1.99929 A32 1.85385 -0.00002 0.00007 0.00004 0.00011 1.85396 A33 1.91920 -0.00003 0.00002 -0.00017 -0.00016 1.91904 A34 1.89751 0.00001 0.00000 -0.00000 -0.00000 1.89751 A35 1.98214 0.00006 0.00004 0.00009 0.00014 1.98227 A36 1.91576 -0.00002 -0.00003 -0.00003 -0.00006 1.91570 A37 1.89381 -0.00001 -0.00010 0.00007 -0.00003 1.89378 A38 2.10575 -0.00001 0.00001 0.00000 0.00001 2.10576 A39 2.02270 0.00004 0.00002 -0.00000 0.00002 2.02272 A40 2.15436 -0.00003 -0.00003 -0.00002 -0.00005 2.15432 A41 1.94121 0.00005 -0.00005 0.00037 0.00031 1.94152 A42 1.88389 -0.00003 0.00000 -0.00012 -0.00011 1.88377 A43 1.93616 0.00001 -0.00005 -0.00010 -0.00014 1.93602 A44 1.87664 -0.00002 0.00007 -0.00002 0.00005 1.87669 A45 1.90696 -0.00001 0.00003 -0.00003 0.00001 1.90697 A46 1.91791 0.00000 -0.00001 -0.00011 -0.00011 1.91779 A47 1.80860 0.00006 -0.00023 -0.00001 -0.00024 1.80836 A48 2.13389 -0.00003 -0.00008 -0.00006 -0.00014 2.13375 A49 2.05997 0.00002 -0.00008 0.00000 -0.00008 2.05990 A50 2.06562 0.00001 -0.00007 -0.00005 -0.00012 2.06550 A51 1.99689 -0.00001 0.00012 -0.00005 0.00007 1.99696 A52 1.93619 -0.00000 0.00001 -0.00007 -0.00006 1.93612 A53 1.86336 0.00001 -0.00009 0.00007 -0.00002 1.86334 A54 1.87240 0.00001 -0.00006 -0.00002 -0.00008 1.87232 A55 1.89918 -0.00001 0.00003 0.00006 0.00009 1.89927 A56 1.89362 -0.00000 -0.00001 0.00001 0.00000 1.89362 A57 2.14818 0.00003 -0.00003 0.00007 0.00004 2.14823 A58 1.95575 -0.00003 0.00011 0.00001 0.00012 1.95586 A59 2.17918 -0.00000 -0.00008 -0.00009 -0.00017 2.17901 A60 1.92484 -0.00001 -0.00029 -0.00020 -0.00049 1.92435 A61 2.12849 -0.00001 -0.00001 0.00001 -0.00001 2.12848 A62 2.08781 0.00000 0.00006 -0.00001 0.00005 2.08786 A63 2.03763 0.00001 -0.00010 0.00007 -0.00003 2.03760 A64 2.01614 -0.00001 0.00005 -0.00007 -0.00001 2.01613 A65 1.93264 -0.00000 0.00005 0.00000 0.00006 1.93269 A66 1.88587 -0.00001 0.00002 -0.00004 -0.00001 1.88586 A67 1.87011 0.00000 -0.00001 -0.00001 -0.00002 1.87010 A68 1.87464 0.00001 -0.00000 0.00010 0.00009 1.87473 A69 1.87945 0.00000 -0.00013 0.00002 -0.00012 1.87934 A70 2.15111 0.00002 0.00005 0.00002 0.00007 2.15117 A71 1.97562 -0.00000 -0.00003 0.00002 -0.00002 1.97561 A72 2.15638 -0.00001 -0.00002 -0.00004 -0.00006 2.15632 A73 1.84792 -0.00000 -0.00004 0.00002 -0.00003 1.84790 A74 2.15294 0.00000 0.00000 0.00006 0.00006 2.15300 A75 1.98295 0.00000 0.00010 0.00001 0.00011 1.98306 A76 2.14728 -0.00001 -0.00010 -0.00007 -0.00017 2.14711 A77 1.94240 -0.00001 0.00012 0.00005 0.00017 1.94256 A78 1.91592 0.00002 -0.00010 -0.00003 -0.00013 1.91579 A79 1.87919 0.00000 0.00002 0.00002 0.00004 1.87923 A80 1.93343 -0.00001 -0.00003 -0.00004 -0.00007 1.93336 A81 1.86224 0.00001 0.00006 0.00005 0.00011 1.86235 A82 1.92940 -0.00001 -0.00006 -0.00004 -0.00010 1.92930 A83 2.14739 0.00001 0.00005 0.00005 0.00011 2.14751 A84 2.05505 0.00000 -0.00005 -0.00001 -0.00006 2.05499 A85 2.08067 -0.00001 -0.00002 -0.00004 -0.00005 2.08062 A86 1.94312 -0.00006 -0.00001 -0.00011 -0.00012 1.94300 A87 1.90823 0.00001 -0.00004 0.00005 0.00001 1.90824 A88 1.93175 0.00001 0.00004 0.00000 0.00005 1.93180 A89 1.89921 0.00003 -0.00003 0.00006 0.00003 1.89924 A90 1.90571 0.00001 -0.00003 0.00001 -0.00002 1.90569 A91 1.87426 -0.00001 0.00008 -0.00002 0.00006 1.87432 A92 1.76765 0.00011 -0.00012 0.00005 -0.00007 1.76758 A93 1.96620 0.00002 -0.00006 0.00002 -0.00004 1.96615 A94 1.90680 -0.00000 -0.00003 -0.00008 -0.00011 1.90669 A95 1.87306 0.00000 0.00002 0.00007 0.00010 1.87315 A96 1.92866 -0.00001 0.00000 -0.00005 -0.00004 1.92862 A97 1.89367 -0.00000 -0.00001 0.00001 -0.00000 1.89366 A98 1.89331 0.00001 0.00007 0.00003 0.00011 1.89342 A99 2.17876 0.00001 -0.00007 0.00003 -0.00003 2.17873 A100 1.95763 -0.00001 0.00005 -0.00002 0.00002 1.95765 A101 2.14667 -0.00001 0.00002 -0.00001 0.00001 2.14668 A102 1.85963 0.00000 0.00000 0.00002 0.00002 1.85966 A103 1.91159 0.00000 0.00004 -0.00001 0.00002 1.91161 A104 1.88829 -0.00001 0.00002 -0.00008 -0.00006 1.88823 A105 1.83316 -0.00000 0.00005 0.00002 0.00007 1.83323 A106 1.95055 -0.00000 0.00000 -0.00001 -0.00001 1.95054 A107 1.90888 0.00000 0.00005 0.00000 0.00005 1.90893 A108 1.90920 -0.00000 -0.00002 -0.00001 -0.00003 1.90917 A109 1.92929 -0.00000 -0.00001 -0.00001 -0.00002 1.92928 A110 1.89569 0.00000 0.00002 0.00001 0.00004 1.89573 A111 1.86827 -0.00000 -0.00005 0.00002 -0.00003 1.86823 A112 1.95817 0.00002 -0.00001 0.00012 0.00012 1.95828 A113 1.93477 -0.00000 -0.00002 0.00002 -0.00000 1.93477 A114 1.88911 -0.00000 0.00002 -0.00002 0.00001 1.88911 A115 1.93196 -0.00001 -0.00006 -0.00013 -0.00019 1.93177 A116 1.87789 -0.00000 0.00014 -0.00005 0.00008 1.87797 A117 1.86825 0.00000 -0.00007 0.00006 -0.00001 1.86824 A118 2.02388 -0.00001 0.00005 -0.00012 -0.00008 2.02380 A119 2.12076 0.00000 -0.00004 0.00005 0.00001 2.12076 A120 2.13819 0.00001 -0.00000 0.00008 0.00007 2.13826 D1 -0.68402 0.00002 -0.00030 0.00052 0.00022 -0.68379 D2 -2.87314 -0.00002 -0.00039 0.00068 0.00029 -2.87285 D3 1.31219 0.00000 -0.00049 0.00078 0.00029 1.31248 D4 -2.76001 0.00002 -0.00030 0.00036 0.00006 -2.75995 D5 1.33405 -0.00002 -0.00040 0.00052 0.00012 1.33417 D6 -0.76380 0.00001 -0.00049 0.00062 0.00012 -0.76368 D7 0.38016 -0.00000 -0.00023 -0.00146 -0.00169 0.37847 D8 -2.80899 -0.00002 -0.00005 -0.00182 -0.00188 -2.81087 D9 2.50619 -0.00001 -0.00020 -0.00151 -0.00172 2.50447 D10 -0.68296 -0.00002 -0.00002 -0.00188 -0.00190 -0.68487 D11 -1.72438 0.00000 -0.00019 -0.00155 -0.00174 -1.72612 D12 1.36965 -0.00001 -0.00001 -0.00191 -0.00193 1.36772 D13 -2.84543 0.00001 0.00147 0.00022 0.00170 -2.84373 D14 -0.75553 0.00001 0.00145 0.00028 0.00173 -0.75380 D15 1.24413 -0.00000 0.00150 0.00015 0.00165 1.24578 D16 1.33251 0.00003 0.00145 0.00025 0.00170 1.33421 D17 -2.86078 0.00002 0.00143 0.00030 0.00172 -2.85905 D18 -0.86112 0.00001 0.00148 0.00017 0.00165 -0.85947 D19 -0.68524 0.00000 0.00156 0.00014 0.00170 -0.68353 D20 1.40466 -0.00000 0.00153 0.00020 0.00173 1.40639 D21 -2.87887 -0.00001 0.00159 0.00007 0.00165 -2.87721 D22 -3.09529 0.00002 -0.00008 0.00027 0.00020 -3.09510 D23 0.00008 0.00000 0.00010 -0.00007 0.00003 0.00010 D24 2.87685 -0.00000 -0.00043 0.00077 0.00034 2.87719 D25 0.82729 -0.00001 -0.00054 0.00073 0.00019 0.82748 D26 -1.23058 -0.00001 -0.00044 0.00078 0.00034 -1.23024 D27 0.79013 -0.00000 -0.00038 0.00072 0.00034 0.79047 D28 -1.25943 -0.00000 -0.00049 0.00068 0.00019 -1.25924 D29 2.96589 -0.00000 -0.00039 0.00073 0.00034 2.96623 D30 -1.22693 0.00001 -0.00041 0.00085 0.00044 -1.22649 D31 3.00670 0.00001 -0.00052 0.00081 0.00028 3.00699 D32 0.94884 0.00001 -0.00043 0.00086 0.00043 0.94927 D33 -0.72667 0.00000 0.00068 0.00066 0.00134 -0.72533 D34 2.42185 0.00001 0.00063 0.00070 0.00133 2.42318 D35 1.35223 0.00000 0.00084 0.00063 0.00147 1.35370 D36 -1.78243 0.00001 0.00078 0.00066 0.00145 -1.78098 D37 -2.90674 -0.00000 0.00073 0.00059 0.00132 -2.90542 D38 0.24179 0.00000 0.00068 0.00062 0.00130 0.24309 D39 3.01058 -0.00000 -0.00066 -0.00001 -0.00067 3.00991 D40 0.11177 0.00001 0.00077 0.00074 0.00151 0.11329 D41 -0.12415 0.00000 -0.00071 0.00002 -0.00069 -0.12483 D42 -3.02295 0.00002 0.00071 0.00078 0.00149 -3.02146 D43 -2.77594 0.00003 0.00068 0.00079 0.00148 -2.77447 D44 1.35567 -0.00001 0.00058 0.00076 0.00133 1.35700 D45 -0.71539 0.00001 0.00069 0.00077 0.00146 -0.71393 D46 0.14002 0.00002 -0.00067 0.00009 -0.00058 0.13944 D47 -2.01155 -0.00002 -0.00078 0.00006 -0.00072 -2.01228 D48 2.20057 -0.00000 -0.00067 0.00007 -0.00059 2.19997 D49 -0.13068 0.00002 0.00023 0.00088 0.00112 -0.12956 D50 2.98250 0.00002 0.00025 0.00038 0.00062 2.98312 D51 1.98087 0.00001 0.00033 0.00075 0.00108 1.98195 D52 -1.18913 0.00001 0.00034 0.00024 0.00058 -1.18855 D53 -2.17911 0.00003 0.00020 0.00088 0.00109 -2.17802 D54 0.93407 0.00002 0.00022 0.00038 0.00060 0.93467 D55 -2.73967 0.00002 0.00024 -0.00068 -0.00044 -2.74011 D56 -0.68498 0.00000 0.00030 -0.00057 -0.00027 -0.68525 D57 1.41714 -0.00001 0.00027 -0.00084 -0.00057 1.41658 D58 1.46906 0.00002 0.00011 -0.00067 -0.00056 1.46851 D59 -2.75943 0.00001 0.00017 -0.00056 -0.00039 -2.75982 D60 -0.65731 -0.00001 0.00014 -0.00082 -0.00069 -0.65800 D61 -0.66633 0.00001 0.00019 -0.00074 -0.00055 -0.66688 D62 1.38836 -0.00000 0.00025 -0.00064 -0.00038 1.38798 D63 -2.79270 -0.00001 0.00022 -0.00090 -0.00068 -2.79338 D64 3.07116 0.00002 -0.00052 -0.00007 -0.00059 3.07057 D65 0.16577 0.00002 0.00059 0.00048 0.00108 0.16685 D66 -0.09973 0.00001 -0.00051 -0.00059 -0.00109 -0.10082 D67 -3.00512 0.00002 0.00061 -0.00004 0.00057 -3.00455 D68 -2.77676 -0.00004 -0.00048 0.00038 -0.00010 -2.77686 D69 1.44735 -0.00002 -0.00050 0.00033 -0.00017 1.44718 D70 -0.63350 -0.00001 -0.00055 0.00048 -0.00007 -0.63357 D71 1.42388 0.00008 -0.00031 0.00015 -0.00016 1.42373 D72 -1.93310 0.00003 0.00096 0.00026 0.00122 -1.93188 D73 2.22901 0.00002 0.00095 0.00037 0.00132 2.23033 D74 0.16895 0.00002 0.00101 0.00035 0.00136 0.17031 D75 0.97156 0.00002 -0.00016 -0.00029 -0.00045 0.97112 D76 -1.14951 0.00001 -0.00017 -0.00017 -0.00034 -1.14986 D77 3.07361 0.00001 -0.00011 -0.00019 -0.00030 3.07331 D78 -2.47864 -0.00000 -0.00052 0.00096 0.00044 -2.47820 D79 0.67583 0.00002 -0.00050 0.00120 0.00070 0.67653 D80 -0.32290 0.00000 -0.00048 0.00083 0.00035 -0.32255 D81 2.83157 0.00002 -0.00046 0.00107 0.00061 2.83218 D82 1.72251 0.00000 -0.00051 0.00087 0.00036 1.72287 D83 -1.40620 0.00002 -0.00049 0.00111 0.00062 -1.40559 D84 -3.03768 -0.00000 0.00061 0.00023 0.00083 -3.03685 D85 0.11706 0.00001 0.00063 0.00047 0.00110 0.11816 D86 1.73511 0.00001 0.00038 0.00037 0.00074 1.73585 D87 -2.41864 0.00001 0.00045 0.00031 0.00076 -2.41789 D88 -0.36422 0.00001 0.00033 0.00031 0.00064 -0.36358 D89 -1.14052 0.00000 0.00060 0.00005 0.00065 -1.13987 D90 0.98891 -0.00000 0.00067 -0.00001 0.00067 0.98958 D91 3.04334 -0.00000 0.00055 -0.00000 0.00055 3.04389 D92 0.15126 -0.00000 0.00029 -0.00002 0.00027 0.15153 D93 -2.99657 -0.00000 0.00020 -0.00010 0.00010 -2.99647 D94 3.03412 0.00001 0.00009 0.00028 0.00037 3.03449 D95 -0.11371 0.00001 0.00000 0.00020 0.00020 -0.11351 D96 2.92768 0.00001 -0.00024 0.00065 0.00040 2.92809 D97 -0.22699 -0.00000 -0.00021 0.00002 -0.00019 -0.22718 D98 0.76515 0.00002 -0.00034 0.00069 0.00035 0.76550 D99 -2.38952 0.00000 -0.00031 0.00006 -0.00025 -2.38977 D100 -1.25007 0.00001 -0.00018 0.00063 0.00045 -1.24962 D101 1.87845 -0.00000 -0.00015 -0.00000 -0.00015 1.87830 D102 -3.12010 0.00000 -0.00036 0.00025 -0.00011 -3.12021 D103 0.00837 -0.00001 -0.00034 -0.00037 -0.00071 0.00766 D104 1.16931 0.00001 -0.00031 -0.00017 -0.00048 1.16884 D105 -2.96707 0.00000 -0.00034 -0.00021 -0.00055 -2.96761 D106 -0.86578 0.00000 -0.00046 -0.00026 -0.00073 -0.86651 D107 -1.97849 0.00001 -0.00040 -0.00025 -0.00064 -1.97914 D108 0.16832 0.00001 -0.00043 -0.00029 -0.00071 0.16760 D109 2.26960 0.00000 -0.00055 -0.00034 -0.00090 2.26870 D110 -1.42129 0.00001 0.00014 -0.00002 0.00013 -1.42117 D111 1.73307 0.00001 0.00049 0.00017 0.00066 1.73372 D112 2.72515 -0.00001 0.00021 0.00002 0.00023 2.72538 D113 -0.40368 0.00000 0.00056 0.00021 0.00076 -0.40291 D114 0.62413 0.00001 0.00027 0.00006 0.00033 0.62446 D115 -2.50469 0.00001 0.00061 0.00025 0.00086 -2.50383 D116 3.05157 0.00002 0.00039 0.00004 0.00043 3.05200 D117 0.95256 0.00001 0.00047 -0.00000 0.00047 0.95303 D118 -1.10859 0.00000 0.00037 -0.00001 0.00036 -1.10823 D119 -1.07953 0.00001 0.00045 0.00005 0.00050 -1.07903 D120 3.10465 0.00000 0.00053 0.00001 0.00054 3.10519 D121 1.04350 -0.00001 0.00043 -0.00000 0.00043 1.04393 D122 0.98102 0.00001 0.00047 0.00006 0.00053 0.98155 D123 -1.11798 0.00000 0.00055 0.00002 0.00057 -1.11742 D124 3.10405 -0.00000 0.00045 0.00001 0.00046 3.10450 D125 -3.11072 0.00001 0.00034 0.00014 0.00047 -3.11024 D126 0.05919 0.00000 0.00022 0.00008 0.00029 0.05948 D127 0.01793 -0.00000 -0.00001 -0.00005 -0.00006 0.01787 D128 -3.09535 -0.00000 -0.00013 -0.00012 -0.00025 -3.09559 D129 -3.12268 -0.00001 0.00076 -0.00048 0.00027 -3.12241 D130 -1.01837 -0.00001 0.00068 -0.00045 0.00023 -1.01814 D131 1.02241 0.00001 0.00074 -0.00043 0.00031 1.02271 D132 -0.26215 -0.00000 -0.00047 -0.00037 -0.00085 -0.26300 D133 2.89619 -0.00000 -0.00032 -0.00043 -0.00075 2.89544 D134 1.88839 -0.00002 -0.00053 -0.00048 -0.00101 1.88738 D135 -1.23646 -0.00001 -0.00038 -0.00053 -0.00091 -1.23737 D136 -2.34537 -0.00001 -0.00044 -0.00044 -0.00088 -2.34625 D137 0.81297 -0.00001 -0.00029 -0.00049 -0.00078 0.81218 D138 -1.18589 0.00000 -0.00146 -0.00011 -0.00158 -1.18747 D139 0.80319 -0.00000 -0.00137 -0.00014 -0.00151 0.80167 D140 2.95899 0.00001 -0.00139 0.00002 -0.00138 2.95761 D141 -1.33512 0.00000 -0.00130 -0.00001 -0.00131 -1.33643 D142 0.88532 0.00001 -0.00148 -0.00001 -0.00148 0.88383 D143 2.87440 0.00001 -0.00139 -0.00003 -0.00142 2.87298 D144 3.06159 0.00000 0.00018 0.00007 0.00025 3.06184 D145 0.91943 0.00000 0.00016 0.00009 0.00025 0.91968 D146 -1.12162 0.00000 0.00020 0.00007 0.00027 -1.12134 D147 -1.04892 0.00001 0.00009 0.00001 0.00010 -1.04883 D148 3.09210 0.00001 0.00007 0.00002 0.00009 3.09219 D149 1.05106 0.00001 0.00011 0.00001 0.00012 1.05118 D150 1.02496 -0.00000 0.00012 0.00001 0.00014 1.02510 D151 -1.11720 -0.00000 0.00011 0.00002 0.00013 -1.11706 D152 3.12495 -0.00000 0.00014 0.00001 0.00016 3.12510 D153 3.10721 -0.00000 0.00016 -0.00008 0.00008 3.10729 D154 -0.01799 -0.00000 0.00031 -0.00013 0.00018 -0.01782 D155 2.92053 -0.00000 -0.00034 0.00021 -0.00013 2.92040 D156 -1.19286 -0.00000 -0.00043 0.00014 -0.00029 -1.19315 D157 0.85115 -0.00000 -0.00052 0.00021 -0.00031 0.85084 D158 -1.23217 0.00000 -0.00029 0.00020 -0.00009 -1.23226 D159 0.93762 -0.00000 -0.00038 0.00013 -0.00025 0.93737 D160 2.98163 0.00000 -0.00046 0.00020 -0.00026 2.98137 D161 0.81267 0.00000 -0.00034 0.00022 -0.00011 0.81255 D162 2.98246 -0.00000 -0.00043 0.00016 -0.00027 2.98219 D163 -1.25672 0.00000 -0.00051 0.00023 -0.00029 -1.25700 D164 2.57407 0.00001 0.00124 0.00125 0.00250 2.57657 D165 -0.59615 0.00002 0.00136 0.00132 0.00268 -0.59347 D166 0.40272 0.00001 0.00132 0.00124 0.00256 0.40528 D167 -2.76750 0.00001 0.00144 0.00130 0.00274 -2.76476 D168 -1.63312 0.00002 0.00135 0.00127 0.00263 -1.63049 D169 1.47985 0.00002 0.00147 0.00134 0.00281 1.48265 Item Value Threshold Converged? Maximum Force 0.000122 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.018617 0.010000 NO RMS Displacement 0.003000 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.043256 3.852580 0.841629 2 6 0 -8.808384 2.412702 0.771674 3 6 0 -9.205295 1.826537 2.123831 4 8 0 -9.958447 2.359847 2.908938 5 8 0 -8.676569 0.600820 2.355445 6 6 0 -7.348308 2.154175 0.347560 7 6 0 -7.044641 0.740372 -0.164751 8 6 0 -5.704405 0.692665 -0.894178 9 8 0 -5.336540 1.572758 -1.669097 10 7 0 -4.938181 -0.405073 -0.633662 11 6 0 -3.717909 -0.678308 -1.364111 12 6 0 -3.441516 -2.191614 -1.193653 13 8 0 -4.121911 -2.870300 -0.428094 14 6 0 -2.570565 0.226057 -0.836549 15 16 0 -1.237285 0.435340 -2.113281 16 7 0 -2.443201 -2.701807 -1.959082 17 6 0 -2.010029 -4.083225 -1.847677 18 6 0 -0.616185 -4.261809 -1.246260 19 8 0 0.168182 -5.099269 -1.632935 20 8 0 -0.385341 -3.399861 -0.244816 21 7 0 3.599200 -1.766879 2.068637 22 6 0 4.229031 -2.943763 2.623385 23 6 0 5.606393 -3.279623 2.059582 24 8 0 6.347238 -4.092245 2.560500 25 8 0 5.904886 -2.588766 0.935563 26 6 0 2.655204 -1.847873 1.104714 27 8 0 2.149936 -2.912214 0.737457 28 6 0 2.256768 -0.469267 0.505328 29 7 0 3.365138 0.125385 -0.243385 30 6 0 1.027725 -0.629060 -0.383477 31 16 0 0.424648 1.006788 -0.997028 32 6 0 7.285636 3.119067 -0.822739 33 6 0 7.762249 4.481979 -0.313291 34 8 0 8.753733 4.661153 0.359135 35 8 0 6.931169 5.484814 -0.683374 36 7 0 8.315396 2.090205 -0.722535 37 6 0 6.020983 2.696996 -0.041297 38 6 0 5.429024 1.391784 -0.581514 39 6 0 4.384821 0.804918 0.353029 40 8 0 4.462278 0.905018 1.581791 41 1 0 -9.902219 4.033821 1.356191 42 1 0 -9.145903 4.233262 -0.095619 43 1 0 -9.466958 1.890190 0.046141 44 1 0 -9.032188 0.316289 3.219101 45 1 0 -7.119986 2.853361 -0.463777 46 1 0 -6.680927 2.418631 1.175772 47 1 0 -7.811084 0.445313 -0.896933 48 1 0 -7.079621 0.004688 0.642768 49 1 0 -5.278957 -1.181812 -0.076340 50 1 0 -3.883318 -0.448155 -2.425631 51 1 0 -2.987336 1.212106 -0.632601 52 1 0 -2.134297 -0.189066 0.075702 53 1 0 -1.855188 -2.052711 -2.469490 54 1 0 -2.006595 -4.571619 -2.825910 55 1 0 -2.738267 -4.591767 -1.208256 56 1 0 0.553853 -3.472382 0.060285 57 1 0 4.017828 -0.847843 2.226451 58 1 0 4.338561 -2.849707 3.707939 59 1 0 3.577551 -3.800738 2.428350 60 1 0 6.789035 -2.897260 0.659318 61 1 0 2.041949 0.207344 1.340827 62 1 0 3.357402 0.030892 -1.250259 63 1 0 0.230865 -1.106464 0.185427 64 1 0 1.250356 -1.273495 -1.238083 65 1 0 7.016981 3.241015 -1.879688 66 1 0 7.291786 6.303545 -0.292238 67 1 0 9.068105 2.296792 -1.377462 68 1 0 8.743080 2.156480 0.201875 69 1 0 5.280380 3.502426 -0.086425 70 1 0 6.276585 2.554506 1.014823 71 1 0 5.011674 1.538320 -1.585988 72 1 0 6.240891 0.658815 -0.674244 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910081 0.0258289 0.0223014 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.3170461527 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) SCF Done: E(RB+HF-LYP) = -2809.08857713 A.U. after 7 cycles Convg = 0.9848D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000089393 RMS 0.000012073 Step number 54 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 1.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00111 0.00154 0.00206 0.00232 Eigenvalues --- 0.00264 0.00326 0.00340 0.00423 0.00470 Eigenvalues --- 0.00580 0.00628 0.00717 0.00850 0.01135 Eigenvalues --- 0.01345 0.01432 0.01513 0.01623 0.01666 Eigenvalues --- 0.01903 0.01980 0.02092 0.02148 0.02208 Eigenvalues --- 0.02289 0.02491 0.02527 0.02645 0.02859 Eigenvalues --- 0.02921 0.02974 0.03158 0.03417 0.03474 Eigenvalues --- 0.03567 0.03653 0.03884 0.03966 0.03976 Eigenvalues --- 0.04017 0.04153 0.04220 0.04271 0.04391 Eigenvalues --- 0.04410 0.04652 0.04698 0.04712 0.04781 Eigenvalues --- 0.04825 0.04899 0.05009 0.05201 0.05243 Eigenvalues --- 0.05366 0.05431 0.05455 0.05512 0.05546 Eigenvalues --- 0.05580 0.05669 0.05725 0.05830 0.06070 Eigenvalues --- 0.06593 0.06974 0.07105 0.07129 0.07281 Eigenvalues --- 0.07812 0.08108 0.08482 0.08951 0.09570 Eigenvalues --- 0.09589 0.10609 0.10749 0.11238 0.11340 Eigenvalues --- 0.12025 0.12121 0.12744 0.12873 0.12922 Eigenvalues --- 0.13779 0.14018 0.14268 0.14759 0.15540 Eigenvalues --- 0.15734 0.15928 0.15992 0.16008 0.16020 Eigenvalues --- 0.16033 0.16090 0.16095 0.16240 0.16751 Eigenvalues --- 0.17393 0.17580 0.18713 0.18872 0.19243 Eigenvalues --- 0.19603 0.19801 0.20200 0.21289 0.21826 Eigenvalues --- 0.21909 0.22062 0.22207 0.22368 0.22613 Eigenvalues --- 0.22903 0.23308 0.23567 0.23723 0.24108 Eigenvalues --- 0.24758 0.24808 0.24875 0.24990 0.25034 Eigenvalues --- 0.25045 0.25080 0.25143 0.25168 0.25259 Eigenvalues --- 0.25373 0.25613 0.26001 0.26500 0.26789 Eigenvalues --- 0.27005 0.27185 0.27348 0.27496 0.27786 Eigenvalues --- 0.27883 0.28280 0.32574 0.32964 0.34130 Eigenvalues --- 0.34182 0.34232 0.34240 0.34265 0.34297 Eigenvalues --- 0.34304 0.34328 0.34345 0.34391 0.34397 Eigenvalues --- 0.34427 0.34443 0.34465 0.34490 0.34498 Eigenvalues --- 0.34537 0.34646 0.34932 0.35036 0.35479 Eigenvalues --- 0.35653 0.36154 0.36821 0.37651 0.38209 Eigenvalues --- 0.38331 0.38566 0.38885 0.39865 0.43310 Eigenvalues --- 0.43926 0.43961 0.44006 0.44106 0.45151 Eigenvalues --- 0.46641 0.47162 0.51114 0.60245 0.60888 Eigenvalues --- 0.61220 0.62258 0.63938 0.65949 0.66445 Eigenvalues --- 0.66859 0.70986 0.74131 0.76662 0.76916 Eigenvalues --- 0.78287 0.79269 0.86893 0.90991 0.92269 Eigenvalues --- 0.92882 0.93407 0.93674 0.94158 0.94234 Eigenvalues --- 0.94436 0.95891 1.01240 1.17692 4.62736 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.51028 -0.22402 -0.25316 -0.23533 0.24503 DIIS coeff's: 0.05810 -0.04617 -0.05940 -0.06891 0.06067 DIIS coeff's: 0.06712 -0.03834 -0.00222 -0.00857 0.00080 DIIS coeff's: -0.00598 0.00893 -0.00685 0.02371 -0.02570 Cosine: 0.813 > 0.500 Length: 1.517 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00271875 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76011 -0.00001 -0.00001 -0.00004 -0.00005 2.76005 R2 1.92292 -0.00000 0.00000 -0.00001 -0.00001 1.92291 R3 1.92148 -0.00000 0.00000 -0.00001 -0.00001 1.92147 R4 2.88420 -0.00003 -0.00010 -0.00003 -0.00012 2.88408 R5 2.91443 0.00001 -0.00018 0.00016 -0.00003 2.91440 R6 2.09848 -0.00001 0.00006 -0.00005 0.00001 2.09849 R7 2.28965 0.00001 -0.00001 0.00000 -0.00000 2.28965 R8 2.56027 -0.00004 0.00008 -0.00002 0.00006 2.56032 R9 1.84510 -0.00002 -0.00003 -0.00001 -0.00004 1.84506 R10 2.89906 -0.00002 -0.00017 0.00003 -0.00014 2.89892 R11 2.06945 -0.00000 0.00004 -0.00004 -0.00000 2.06945 R12 2.07119 0.00000 0.00002 0.00000 0.00002 2.07121 R13 2.88490 0.00001 0.00003 -0.00002 0.00001 2.88490 R14 2.07920 0.00001 0.00003 0.00002 0.00005 2.07925 R15 2.06538 -0.00001 0.00001 -0.00003 -0.00002 2.06536 R16 2.32243 -0.00002 -0.00003 -0.00001 -0.00004 2.32240 R17 2.57724 0.00001 0.00006 0.00002 0.00008 2.57732 R18 2.73670 0.00002 -0.00006 0.00005 -0.00001 2.73669 R19 1.91792 0.00000 -0.00004 0.00003 -0.00001 1.91791 R20 2.92483 0.00001 -0.00009 0.00004 -0.00004 2.92479 R21 2.93522 -0.00003 -0.00000 -0.00009 -0.00009 2.93513 R22 2.07625 -0.00001 0.00001 -0.00001 -0.00001 2.07625 R23 2.32185 -0.00002 -0.00004 0.00000 -0.00004 2.32181 R24 2.56531 0.00000 0.00009 0.00001 0.00010 2.56541 R25 3.51076 0.00002 -0.00006 0.00005 -0.00001 3.51076 R26 2.05936 0.00000 0.00001 0.00002 0.00002 2.05938 R27 2.06565 0.00000 0.00001 0.00001 0.00001 2.06566 R28 3.93435 0.00003 0.00005 0.00007 0.00012 3.93447 R29 2.74392 -0.00003 -0.00004 0.00001 -0.00003 2.74389 R30 1.91563 -0.00002 -0.00002 -0.00000 -0.00002 1.91561 R31 2.88850 -0.00001 -0.00012 0.00000 -0.00012 2.88838 R32 2.06619 0.00000 -0.00002 0.00001 -0.00000 2.06619 R33 2.06820 -0.00000 0.00003 -0.00002 0.00001 2.06820 R34 2.28812 -0.00001 -0.00003 -0.00000 -0.00003 2.28809 R35 2.53472 0.00001 0.00026 0.00003 0.00029 2.53501 R36 1.87115 -0.00005 -0.00002 -0.00002 -0.00004 1.87111 R37 2.73161 0.00003 -0.00000 0.00003 0.00002 2.73163 R38 2.55416 -0.00002 -0.00002 -0.00003 -0.00005 2.55411 R39 1.93158 -0.00003 0.00001 -0.00004 -0.00002 1.93155 R40 2.88318 0.00001 -0.00002 0.00001 -0.00001 2.88317 R41 2.06759 -0.00000 0.00001 0.00000 0.00001 2.06760 R42 2.06739 -0.00001 -0.00000 -0.00001 -0.00001 2.06738 R43 2.28346 -0.00001 -0.00002 0.00001 -0.00001 2.28345 R44 2.55623 -0.00002 0.00004 -0.00002 0.00002 2.55625 R45 1.84498 -0.00002 -0.00004 -0.00001 -0.00005 1.84493 R46 2.33210 -0.00001 0.00001 -0.00000 0.00001 2.33211 R47 2.93886 -0.00001 -0.00005 -0.00001 -0.00006 2.93880 R48 2.76615 -0.00001 -0.00000 0.00002 0.00001 2.76617 R49 2.88210 0.00002 0.00004 0.00001 0.00005 2.88215 R50 2.07182 -0.00000 0.00000 0.00000 0.00001 2.07183 R51 2.57532 0.00000 -0.00007 0.00002 -0.00005 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-0.00013 -0.00026 -0.00039 3.10690 D154 -0.01782 -0.00001 0.00003 -0.00008 -0.00004 -0.01786 D155 2.92040 -0.00000 -0.00075 0.00031 -0.00044 2.91996 D156 -1.19315 -0.00000 -0.00084 0.00027 -0.00057 -1.19373 D157 0.85084 -0.00000 -0.00086 0.00028 -0.00058 0.85026 D158 -1.23226 0.00000 -0.00074 0.00030 -0.00044 -1.23270 D159 0.93737 -0.00000 -0.00082 0.00026 -0.00057 0.93680 D160 2.98137 -0.00000 -0.00085 0.00027 -0.00058 2.98079 D161 0.81255 0.00000 -0.00078 0.00031 -0.00047 0.81209 D162 2.98219 -0.00000 -0.00087 0.00027 -0.00060 2.98159 D163 -1.25700 -0.00000 -0.00089 0.00028 -0.00061 -1.25761 D164 2.57657 0.00001 0.00146 0.00126 0.00272 2.57929 D165 -0.59347 0.00001 0.00154 0.00090 0.00244 -0.59103 D166 0.40528 0.00001 0.00150 0.00126 0.00276 0.40803 D167 -2.76476 0.00001 0.00157 0.00090 0.00247 -2.76229 D168 -1.63049 0.00002 0.00151 0.00133 0.00284 -1.62765 D169 1.48265 0.00001 0.00159 0.00097 0.00256 1.48521 Item Value Threshold Converged? Maximum Force 0.000089 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.012618 0.010000 NO RMS Displacement 0.002718 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.045811 3.852220 0.839850 2 6 0 -8.809586 2.412514 0.771514 3 6 0 -9.203626 1.827790 2.125060 4 8 0 -9.954978 2.361895 2.911348 5 8 0 -8.674365 0.602287 2.356761 6 6 0 -7.349837 2.155168 0.345616 7 6 0 -7.044247 0.740145 -0.161935 8 6 0 -5.704907 0.692197 -0.893000 9 8 0 -5.338580 1.571148 -1.669909 10 7 0 -4.937557 -0.404570 -0.631480 11 6 0 -3.718453 -0.678406 -1.363643 12 6 0 -3.441721 -2.191549 -1.192498 13 8 0 -4.121319 -2.869857 -0.425933 14 6 0 -2.570636 0.226687 -0.838508 15 16 0 -1.237909 0.434008 -2.116133 16 7 0 -2.444038 -2.702191 -1.958547 17 6 0 -2.010712 -4.083496 -1.846538 18 6 0 -0.616972 -4.261672 -1.244922 19 8 0 0.168300 -5.097939 -1.632289 20 8 0 -0.387044 -3.400579 -0.242327 21 7 0 3.598209 -1.765536 2.067761 22 6 0 4.227837 -2.942013 2.623630 23 6 0 5.606055 -3.277349 2.061631 24 8 0 6.346735 -4.089411 2.563687 25 8 0 5.905877 -2.586067 0.938215 26 6 0 2.654409 -1.847227 1.103743 27 8 0 2.149356 -2.911855 0.737012 28 6 0 2.255932 -0.469109 0.503343 29 7 0 3.364546 0.125553 -0.245013 30 6 0 1.027497 -0.629753 -0.386196 31 16 0 0.424842 1.005743 -1.001127 32 6 0 7.287053 3.117444 -0.822661 33 6 0 7.765293 4.479275 -0.311962 34 8 0 8.755864 4.656385 0.362364 35 8 0 6.936581 5.483685 -0.682944 36 7 0 8.315525 2.087186 -0.723278 37 6 0 6.021986 2.696362 -0.041353 38 6 0 5.428000 1.392611 -0.582796 39 6 0 4.383590 0.805812 0.351604 40 8 0 4.460483 0.906319 1.580368 41 1 0 -9.903737 4.033350 1.356167 42 1 0 -9.150993 4.231411 -0.097714 43 1 0 -9.468604 1.888272 0.047627 44 1 0 -9.028239 0.318535 3.221364 45 1 0 -7.124418 2.851730 -0.468784 46 1 0 -6.681477 2.424264 1.171555 47 1 0 -7.811190 0.440949 -0.891952 48 1 0 -7.076748 0.007257 0.648211 49 1 0 -5.277636 -1.181017 -0.073330 50 1 0 -3.885528 -0.449151 -2.425093 51 1 0 -2.987253 1.213088 -0.635883 52 1 0 -2.133911 -0.186910 0.074225 53 1 0 -1.856251 -2.053388 -2.469566 54 1 0 -2.007105 -4.572216 -2.824606 55 1 0 -2.738951 -4.591892 -1.206997 56 1 0 0.552335 -3.472521 0.062277 57 1 0 4.016497 -0.846319 2.225354 58 1 0 4.335929 -2.847647 3.708309 59 1 0 3.576961 -3.799289 2.427928 60 1 0 6.790661 -2.893883 0.663339 61 1 0 2.040259 0.207885 1.338317 62 1 0 3.357164 0.030992 -1.251878 63 1 0 0.230283 -1.106822 0.182476 64 1 0 1.250789 -1.274712 -1.240238 65 1 0 7.018449 3.240555 -1.879474 66 1 0 7.297794 6.301586 -0.290666 67 1 0 9.068567 2.293385 -1.377949 68 1 0 8.743173 2.152158 0.201245 69 1 0 5.282515 3.502899 -0.085441 70 1 0 6.277653 2.552448 1.014556 71 1 0 5.010084 1.540959 -1.586771 72 1 0 6.238875 0.658724 -0.677096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910341 0.0258253 0.0223024 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.3992141872 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) SCF Done: E(RB+HF-LYP) = -2809.08857746 A.U. after 7 cycles Convg = 0.9178D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084440 RMS 0.000013173 Step number 55 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.15D+00 RLast= 1.58D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00084 0.00099 0.00143 0.00205 0.00230 Eigenvalues --- 0.00288 0.00317 0.00338 0.00363 0.00471 Eigenvalues --- 0.00505 0.00585 0.00709 0.00850 0.01103 Eigenvalues --- 0.01347 0.01432 0.01513 0.01622 0.01672 Eigenvalues --- 0.01903 0.01992 0.02090 0.02174 0.02189 Eigenvalues --- 0.02291 0.02492 0.02602 0.02669 0.02861 Eigenvalues --- 0.02927 0.02994 0.03165 0.03450 0.03532 Eigenvalues --- 0.03593 0.03688 0.03856 0.03966 0.04006 Eigenvalues --- 0.04017 0.04156 0.04217 0.04272 0.04392 Eigenvalues --- 0.04429 0.04646 0.04699 0.04712 0.04787 Eigenvalues --- 0.04831 0.04901 0.05013 0.05205 0.05258 Eigenvalues --- 0.05379 0.05445 0.05465 0.05528 0.05549 Eigenvalues --- 0.05579 0.05691 0.05725 0.05833 0.06062 Eigenvalues --- 0.06590 0.06969 0.07064 0.07132 0.07281 Eigenvalues --- 0.07813 0.08109 0.08485 0.08957 0.09571 Eigenvalues --- 0.09592 0.10607 0.10737 0.11236 0.11333 Eigenvalues --- 0.12062 0.12275 0.12751 0.12878 0.12926 Eigenvalues --- 0.13793 0.14000 0.14283 0.15088 0.15533 Eigenvalues --- 0.15708 0.15929 0.15986 0.16009 0.16022 Eigenvalues --- 0.16033 0.16090 0.16116 0.16241 0.16754 Eigenvalues --- 0.17329 0.17532 0.18693 0.18900 0.19270 Eigenvalues --- 0.19547 0.19751 0.20238 0.21291 0.21840 Eigenvalues --- 0.21908 0.22069 0.22190 0.22406 0.22637 Eigenvalues --- 0.22920 0.23293 0.23574 0.23731 0.24009 Eigenvalues --- 0.24760 0.24798 0.24888 0.24962 0.25039 Eigenvalues --- 0.25047 0.25062 0.25156 0.25190 0.25271 Eigenvalues --- 0.25369 0.25579 0.25977 0.26434 0.26749 Eigenvalues --- 0.26996 0.27192 0.27373 0.27514 0.27723 Eigenvalues --- 0.27881 0.28491 0.32625 0.33000 0.34132 Eigenvalues --- 0.34177 0.34237 0.34241 0.34268 0.34296 Eigenvalues --- 0.34303 0.34318 0.34350 0.34391 0.34396 Eigenvalues --- 0.34436 0.34449 0.34466 0.34483 0.34504 Eigenvalues --- 0.34538 0.34660 0.34934 0.35301 0.35405 Eigenvalues --- 0.35631 0.36193 0.37131 0.37770 0.38199 Eigenvalues --- 0.38302 0.38590 0.39058 0.39790 0.43333 Eigenvalues --- 0.43931 0.43961 0.44005 0.44111 0.45371 Eigenvalues --- 0.46518 0.47094 0.51242 0.60328 0.60889 Eigenvalues --- 0.61225 0.62273 0.64214 0.65936 0.66711 Eigenvalues --- 0.66976 0.71008 0.74193 0.76670 0.76917 Eigenvalues --- 0.78624 0.80702 0.88895 0.91237 0.92359 Eigenvalues --- 0.92914 0.93399 0.93795 0.94152 0.94246 Eigenvalues --- 0.94423 0.95866 1.01128 1.17035 4.58118 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.16463 0.48243 -0.74276 0.07186 0.00062 DIIS coeff's: 0.02903 0.03298 0.06797 -0.09637 -0.07905 DIIS coeff's: 0.04636 0.07080 -0.02746 -0.01392 -0.00675 DIIS coeff's: 0.00255 -0.00190 0.00331 -0.00819 0.03402 DIIS coeff's: -0.03017 Cosine: 0.894 > 0.500 Length: 1.026 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00226765 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76005 0.00001 -0.00007 0.00002 -0.00005 2.76000 R2 1.92291 0.00000 -0.00001 -0.00000 -0.00001 1.92290 R3 1.92147 0.00000 -0.00000 -0.00001 -0.00002 1.92145 R4 2.88408 0.00003 -0.00012 0.00001 -0.00011 2.88397 R5 2.91440 0.00005 0.00021 -0.00002 0.00019 2.91459 R6 2.09849 -0.00001 0.00000 -0.00005 -0.00005 2.09844 R7 2.28965 0.00001 -0.00001 0.00001 -0.00000 2.28965 R8 2.56032 -0.00006 0.00005 -0.00002 0.00002 2.56035 R9 1.84506 0.00001 -0.00004 0.00000 -0.00003 1.84502 R10 2.89892 0.00002 -0.00008 0.00004 -0.00004 2.89887 R11 2.06945 -0.00000 0.00001 -0.00003 -0.00002 2.06943 R12 2.07121 -0.00000 0.00001 0.00000 0.00001 2.07122 R13 2.88490 0.00001 0.00003 -0.00001 0.00002 2.88493 R14 2.07925 0.00000 0.00001 0.00000 0.00002 2.07927 R15 2.06536 -0.00002 -0.00000 -0.00001 -0.00001 2.06535 R16 2.32240 -0.00000 -0.00002 0.00000 -0.00002 2.32238 R17 2.57732 0.00001 0.00003 0.00001 0.00004 2.57736 R18 2.73669 0.00004 -0.00000 0.00007 0.00007 2.73676 R19 1.91791 0.00001 -0.00003 0.00003 -0.00000 1.91791 R20 2.92479 0.00002 -0.00001 0.00003 0.00002 2.92481 R21 2.93513 -0.00002 -0.00007 -0.00005 -0.00013 2.93500 R22 2.07625 -0.00000 -0.00001 -0.00000 -0.00002 2.07623 R23 2.32181 0.00000 -0.00004 0.00002 -0.00003 2.32178 R24 2.56541 -0.00002 0.00007 -0.00003 0.00004 2.56545 R25 3.51076 0.00003 0.00003 0.00006 0.00008 3.51084 R26 2.05938 -0.00000 0.00001 0.00000 0.00001 2.05939 R27 2.06566 0.00000 0.00001 -0.00000 0.00001 2.06567 R28 3.93447 0.00001 0.00012 -0.00004 0.00008 3.93455 R29 2.74389 -0.00001 -0.00003 0.00000 -0.00003 2.74386 R30 1.91561 -0.00000 -0.00003 0.00000 -0.00002 1.91559 R31 2.88838 0.00002 -0.00008 0.00005 -0.00003 2.88835 R32 2.06619 0.00000 -0.00001 0.00000 -0.00000 2.06618 R33 2.06820 -0.00000 0.00002 -0.00002 -0.00000 2.06820 R34 2.28809 0.00001 -0.00002 0.00001 -0.00001 2.28808 R35 2.53501 -0.00008 0.00013 -0.00004 0.00010 2.53511 R36 1.87111 -0.00003 -0.00004 -0.00002 -0.00006 1.87105 R37 2.73163 0.00002 0.00005 -0.00000 0.00004 2.73168 R38 2.55411 -0.00001 -0.00001 -0.00002 -0.00002 2.55409 R39 1.93155 -0.00002 -0.00002 -0.00003 -0.00005 1.93151 R40 2.88317 0.00002 0.00005 -0.00001 0.00004 2.88321 R41 2.06760 -0.00000 -0.00002 0.00000 -0.00001 2.06759 R42 2.06738 -0.00000 -0.00001 -0.00000 -0.00001 2.06737 R43 2.28345 -0.00000 -0.00002 0.00001 -0.00001 2.28344 R44 2.55625 -0.00002 -0.00002 -0.00001 -0.00003 2.55623 R45 1.84493 0.00000 -0.00004 0.00001 -0.00003 1.84490 R46 2.33211 -0.00000 0.00001 -0.00001 0.00000 2.33212 R47 2.93880 0.00000 -0.00008 0.00001 -0.00006 2.93873 R48 2.76617 -0.00001 -0.00002 -0.00000 -0.00002 2.76615 R49 2.88215 0.00001 0.00005 -0.00001 0.00004 2.88219 R50 2.07183 0.00000 0.00000 -0.00000 0.00000 2.07183 R51 2.57527 0.00003 -0.00004 0.00004 -0.00000 2.57527 R52 1.91112 -0.00000 -0.00001 -0.00000 -0.00001 1.91111 R53 3.49276 -0.00001 0.00001 -0.00002 -0.00002 3.49274 R54 2.05844 0.00000 -0.00001 0.00001 0.00000 2.05844 R55 2.06596 0.00000 -0.00001 0.00002 0.00001 2.06597 R56 2.89326 -0.00001 -0.00006 -0.00001 -0.00007 2.89319 R57 2.75736 -0.00000 0.00000 0.00002 0.00002 2.75738 R58 2.92031 0.00000 -0.00004 0.00005 0.00001 2.92033 R59 2.07367 0.00000 -0.00000 -0.00001 -0.00001 2.07366 R60 2.28908 -0.00000 0.00001 -0.00000 0.00000 2.28908 R61 2.55863 0.00003 -0.00005 0.00003 -0.00002 2.55860 R62 1.84509 0.00000 -0.00003 0.00000 -0.00002 1.84507 R63 1.92547 0.00000 0.00001 0.00001 0.00002 1.92548 R64 1.92886 0.00000 -0.00001 0.00002 0.00001 1.92887 R65 2.89427 -0.00000 -0.00002 -0.00002 -0.00003 2.89424 R66 2.06946 -0.00000 0.00001 -0.00001 0.00000 2.06946 R67 2.07097 0.00000 0.00000 -0.00000 0.00000 2.07097 R68 2.87103 0.00001 0.00005 0.00000 0.00005 2.87108 R69 2.07408 -0.00000 0.00000 -0.00000 0.00000 2.07408 R70 2.07440 -0.00000 0.00001 0.00000 0.00001 2.07441 R71 2.33431 -0.00003 -0.00001 -0.00002 -0.00003 2.33428 A1 1.91300 -0.00001 0.00010 0.00004 0.00014 1.91315 A2 1.91898 0.00000 0.00008 0.00003 0.00011 1.91909 A3 1.89048 -0.00000 0.00009 0.00003 0.00011 1.89060 A4 1.86963 -0.00003 0.00019 0.00009 0.00028 1.86991 A5 1.90762 -0.00002 -0.00013 -0.00002 -0.00015 1.90747 A6 1.98217 0.00001 0.00007 0.00004 0.00011 1.98228 A7 2.01016 0.00007 -0.00011 -0.00010 -0.00021 2.00995 A8 1.81733 -0.00001 0.00007 0.00002 0.00009 1.81742 A9 1.87855 -0.00001 -0.00008 -0.00003 -0.00011 1.87845 A10 2.17336 -0.00003 0.00024 0.00001 0.00024 2.17360 A11 1.97943 0.00006 -0.00018 -0.00004 -0.00022 1.97921 A12 2.12938 -0.00003 -0.00007 0.00004 -0.00003 2.12935 A13 1.84702 -0.00000 -0.00000 0.00002 0.00002 1.84705 A14 2.01955 0.00006 0.00018 0.00001 0.00020 2.01974 A15 1.86927 -0.00002 -0.00017 0.00002 -0.00015 1.86912 A16 1.90510 -0.00002 -0.00003 -0.00006 -0.00009 1.90501 A17 1.87514 -0.00002 0.00000 0.00004 0.00004 1.87517 A18 1.93298 -0.00001 0.00002 0.00002 0.00004 1.93302 A19 1.85326 0.00001 -0.00003 -0.00002 -0.00005 1.85321 A20 1.94140 -0.00000 0.00003 -0.00002 0.00001 1.94141 A21 1.90868 0.00000 0.00002 -0.00001 0.00000 1.90868 A22 1.94697 0.00001 0.00014 -0.00005 0.00009 1.94706 A23 1.86007 -0.00000 0.00000 0.00002 0.00002 1.86010 A24 1.93906 -0.00001 -0.00001 -0.00005 -0.00005 1.93901 A25 1.86370 0.00000 -0.00020 0.00013 -0.00007 1.86362 A26 2.14335 0.00001 -0.00001 0.00006 0.00005 2.14340 A27 2.01201 -0.00001 0.00001 -0.00005 -0.00004 2.01197 A28 2.12780 -0.00000 0.00000 -0.00001 -0.00001 2.12779 A29 2.12792 -0.00000 -0.00005 -0.00006 -0.00011 2.12780 A30 2.13192 0.00001 0.00001 -0.00007 -0.00006 2.13187 A31 1.99924 -0.00001 -0.00004 -0.00002 -0.00006 1.99917 A32 1.85404 -0.00001 0.00002 -0.00001 0.00001 1.85405 A33 1.91875 -0.00001 -0.00013 -0.00007 -0.00021 1.91855 A34 1.89754 0.00000 -0.00003 0.00002 -0.00000 1.89754 A35 1.98252 0.00002 0.00010 0.00009 0.00019 1.98270 A36 1.91560 -0.00001 -0.00006 0.00001 -0.00005 1.91556 A37 1.89380 0.00000 0.00010 -0.00004 0.00005 1.89385 A38 2.10578 0.00000 0.00001 0.00001 0.00002 2.10580 A39 2.02277 -0.00001 -0.00000 -0.00001 -0.00002 2.02276 A40 2.15424 0.00001 -0.00001 0.00001 -0.00000 2.15423 A41 1.94191 0.00001 0.00030 0.00000 0.00030 1.94221 A42 1.88367 -0.00001 -0.00005 -0.00001 -0.00007 1.88361 A43 1.93593 0.00001 -0.00005 -0.00000 -0.00005 1.93588 A44 1.87665 -0.00000 -0.00006 -0.00002 -0.00008 1.87657 A45 1.90694 -0.00001 -0.00004 -0.00000 -0.00005 1.90689 A46 1.91767 0.00000 -0.00010 0.00003 -0.00007 1.91761 A47 1.80828 0.00004 0.00002 -0.00001 0.00001 1.80829 A48 2.13368 0.00001 -0.00003 0.00005 0.00003 2.13371 A49 2.05992 -0.00000 -0.00002 0.00004 0.00003 2.05995 A50 2.06544 -0.00000 -0.00000 -0.00002 -0.00001 2.06542 A51 1.99697 -0.00003 -0.00007 -0.00006 -0.00013 1.99684 A52 1.93606 0.00001 -0.00002 -0.00001 -0.00003 1.93603 A53 1.86336 0.00001 0.00002 0.00000 0.00002 1.86338 A54 1.87233 0.00001 0.00009 -0.00005 0.00004 1.87237 A55 1.89926 0.00001 -0.00002 0.00006 0.00003 1.89929 A56 1.89366 -0.00000 0.00002 0.00006 0.00008 1.89374 A57 2.14835 0.00001 0.00015 -0.00002 0.00013 2.14848 A58 1.95589 -0.00002 -0.00009 0.00001 -0.00007 1.95581 A59 2.17887 0.00001 -0.00007 0.00001 -0.00006 2.17881 A60 1.92399 0.00002 -0.00017 0.00001 -0.00016 1.92383 A61 2.12851 0.00000 -0.00005 0.00005 0.00000 2.12851 A62 2.08793 -0.00001 0.00002 -0.00001 0.00000 2.08793 A63 2.03766 0.00000 0.00003 0.00004 0.00007 2.03773 A64 2.01607 -0.00001 -0.00000 -0.00002 -0.00002 2.01604 A65 1.93271 0.00000 -0.00008 0.00003 -0.00005 1.93265 A66 1.88581 -0.00000 -0.00005 0.00003 -0.00002 1.88579 A67 1.87013 -0.00000 0.00002 -0.00003 -0.00001 1.87012 A68 1.87477 0.00001 0.00005 -0.00001 0.00004 1.87480 A69 1.87937 0.00000 0.00008 0.00000 0.00008 1.87945 A70 2.15122 -0.00000 0.00002 -0.00004 -0.00001 2.15120 A71 1.97557 0.00000 -0.00001 0.00001 0.00001 1.97558 A72 2.15632 0.00000 -0.00002 0.00002 0.00000 2.15632 A73 1.84790 0.00000 0.00003 0.00000 0.00003 1.84793 A74 2.15301 -0.00000 0.00000 0.00001 0.00001 2.15302 A75 1.98311 -0.00001 -0.00001 -0.00000 -0.00001 1.98311 A76 2.14705 0.00002 0.00001 -0.00001 -0.00000 2.14705 A77 1.94263 -0.00002 -0.00004 -0.00003 -0.00007 1.94256 A78 1.91582 0.00002 0.00004 0.00003 0.00007 1.91588 A79 1.87924 -0.00000 0.00003 0.00000 0.00003 1.87927 A80 1.93330 -0.00000 -0.00002 0.00000 -0.00002 1.93328 A81 1.86240 0.00000 0.00003 -0.00001 0.00002 1.86241 A82 1.92920 -0.00000 -0.00002 0.00000 -0.00002 1.92918 A83 2.14754 -0.00001 0.00001 -0.00001 -0.00001 2.14753 A84 2.05497 0.00000 0.00002 -0.00000 0.00002 2.05499 A85 2.08059 0.00000 -0.00001 0.00001 -0.00001 2.08058 A86 1.94278 -0.00002 -0.00019 0.00005 -0.00014 1.94264 A87 1.90829 0.00001 0.00006 -0.00001 0.00006 1.90835 A88 1.93184 -0.00000 -0.00000 -0.00002 -0.00002 1.93182 A89 1.89927 0.00000 0.00011 -0.00006 0.00005 1.89933 A90 1.90574 0.00001 0.00000 0.00004 0.00005 1.90578 A91 1.87437 -0.00000 0.00002 -0.00001 0.00002 1.87439 A92 1.76765 0.00006 0.00008 0.00004 0.00012 1.76777 A93 1.96617 0.00000 0.00004 0.00000 0.00004 1.96621 A94 1.90649 0.00000 -0.00009 0.00000 -0.00009 1.90640 A95 1.87330 0.00000 0.00010 0.00003 0.00012 1.87342 A96 1.92856 -0.00001 -0.00006 -0.00002 -0.00008 1.92848 A97 1.89372 0.00000 -0.00002 0.00003 0.00002 1.89374 A98 1.89347 -0.00000 0.00004 -0.00005 -0.00000 1.89346 A99 2.17873 0.00000 0.00005 -0.00005 0.00000 2.17874 A100 1.95763 0.00000 -0.00004 0.00004 -0.00000 1.95763 A101 2.14669 -0.00000 -0.00001 0.00001 0.00000 2.14669 A102 1.85970 -0.00000 0.00001 0.00001 0.00002 1.85973 A103 1.91163 -0.00000 0.00001 -0.00000 0.00001 1.91164 A104 1.88816 -0.00000 -0.00005 0.00000 -0.00004 1.88811 A105 1.83324 -0.00000 -0.00004 0.00003 -0.00002 1.83323 A106 1.95056 -0.00001 0.00000 -0.00003 -0.00003 1.95053 A107 1.90894 0.00000 0.00002 -0.00002 0.00000 1.90895 A108 1.90915 0.00000 -0.00002 0.00001 -0.00001 1.90914 A109 1.92924 0.00000 -0.00001 0.00001 -0.00000 1.92924 A110 1.89579 0.00000 0.00002 0.00005 0.00007 1.89587 A111 1.86820 -0.00000 -0.00002 -0.00002 -0.00004 1.86816 A112 1.95839 0.00001 0.00009 0.00004 0.00013 1.95852 A113 1.93477 -0.00000 -0.00001 0.00000 -0.00001 1.93476 A114 1.88914 0.00000 -0.00002 0.00007 0.00005 1.88918 A115 1.93161 -0.00000 -0.00009 -0.00003 -0.00012 1.93149 A116 1.87802 -0.00001 0.00004 -0.00005 -0.00002 1.87800 A117 1.86821 -0.00000 0.00000 -0.00004 -0.00004 1.86817 A118 2.02371 -0.00001 -0.00007 -0.00005 -0.00011 2.02359 A119 2.12076 0.00000 0.00001 0.00001 0.00001 2.12077 A120 2.13835 0.00001 0.00006 0.00004 0.00010 2.13846 D1 -0.68307 0.00002 0.00123 0.00028 0.00150 -0.68156 D2 -2.87193 -0.00003 0.00132 0.00036 0.00168 -2.87025 D3 1.31347 0.00000 0.00147 0.00038 0.00185 1.31532 D4 -2.75932 0.00003 0.00101 0.00020 0.00121 -2.75811 D5 1.33500 -0.00002 0.00111 0.00028 0.00139 1.33639 D6 -0.76279 0.00000 0.00125 0.00031 0.00156 -0.76123 D7 0.37714 -0.00000 -0.00359 -0.00062 -0.00421 0.37293 D8 -2.81205 -0.00002 -0.00393 -0.00052 -0.00445 -2.81650 D9 2.50288 -0.00001 -0.00368 -0.00065 -0.00433 2.49855 D10 -0.68631 -0.00002 -0.00402 -0.00055 -0.00457 -0.69088 D11 -1.72766 0.00001 -0.00379 -0.00072 -0.00451 -1.73217 D12 1.36635 -0.00001 -0.00413 -0.00063 -0.00476 1.36159 D13 -2.84634 0.00002 0.00016 0.00008 0.00024 -2.84610 D14 -0.75641 0.00001 0.00015 0.00015 0.00030 -0.75612 D15 1.24295 0.00000 0.00002 0.00009 0.00011 1.24307 D16 1.33174 0.00003 0.00009 0.00004 0.00013 1.33187 D17 -2.86152 0.00002 0.00008 0.00011 0.00019 -2.86133 D18 -0.86215 0.00001 -0.00005 0.00006 0.00001 -0.86214 D19 -0.68614 0.00001 0.00011 0.00010 0.00021 -0.68593 D20 1.40379 0.00000 0.00010 0.00017 0.00027 1.40406 D21 -2.88003 -0.00001 -0.00003 0.00012 0.00009 -2.87995 D22 -3.09493 0.00001 0.00041 -0.00014 0.00027 -3.09466 D23 0.00043 -0.00001 0.00008 -0.00004 0.00004 0.00047 D24 2.87774 -0.00001 -0.00012 -0.00030 -0.00042 2.87732 D25 0.82793 -0.00001 -0.00015 -0.00030 -0.00046 0.82748 D26 -1.22969 -0.00001 0.00000 -0.00042 -0.00042 -1.23011 D27 0.79101 -0.00000 -0.00002 -0.00036 -0.00038 0.79064 D28 -1.25879 -0.00000 -0.00005 -0.00036 -0.00041 -1.25920 D29 2.96677 -0.00001 0.00010 -0.00048 -0.00038 2.96639 D30 -1.22585 0.00000 -0.00000 -0.00036 -0.00036 -1.22621 D31 3.00752 0.00000 -0.00003 -0.00036 -0.00039 3.00713 D32 0.94990 -0.00000 0.00012 -0.00048 -0.00036 0.94954 D33 -0.72312 0.00000 0.00045 0.00005 0.00050 -0.72261 D34 2.42536 0.00000 0.00062 -0.00011 0.00051 2.42587 D35 1.35598 -0.00000 0.00049 0.00003 0.00053 1.35651 D36 -1.77872 0.00000 0.00066 -0.00013 0.00053 -1.77820 D37 -2.90332 -0.00000 0.00025 0.00017 0.00042 -2.90290 D38 0.24516 0.00000 0.00041 0.00001 0.00042 0.24558 D39 3.00927 -0.00001 -0.00001 -0.00035 -0.00036 3.00892 D40 0.11468 0.00000 0.00039 0.00042 0.00081 0.11549 D41 -0.12550 -0.00000 0.00015 -0.00051 -0.00035 -0.12586 D42 -3.02010 0.00001 0.00055 0.00026 0.00081 -3.01929 D43 -2.77300 0.00001 0.00055 0.00037 0.00092 -2.77208 D44 1.35830 0.00000 0.00050 0.00031 0.00080 1.35910 D45 -0.71251 0.00000 0.00048 0.00039 0.00086 -0.71165 D46 0.13901 0.00000 0.00019 -0.00035 -0.00016 0.13885 D47 -2.01288 -0.00001 0.00014 -0.00041 -0.00028 -2.01316 D48 2.19949 -0.00000 0.00012 -0.00033 -0.00022 2.19928 D49 -0.12884 0.00000 0.00024 0.00008 0.00032 -0.12852 D50 2.98379 -0.00000 0.00006 0.00019 0.00025 2.98404 D51 1.98252 -0.00000 0.00015 0.00004 0.00018 1.98270 D52 -1.18803 -0.00001 -0.00004 0.00015 0.00011 -1.18793 D53 -2.17733 0.00001 0.00029 0.00005 0.00035 -2.17698 D54 0.93531 0.00000 0.00011 0.00016 0.00027 0.93558 D55 -2.74127 -0.00000 -0.00079 -0.00017 -0.00096 -2.74223 D56 -0.68631 -0.00000 -0.00073 -0.00019 -0.00092 -0.68723 D57 1.41526 -0.00000 -0.00091 -0.00016 -0.00107 1.41418 D58 1.46729 0.00000 -0.00078 -0.00016 -0.00095 1.46634 D59 -2.76094 -0.00000 -0.00072 -0.00019 -0.00091 -2.76185 D60 -0.65937 -0.00000 -0.00090 -0.00016 -0.00106 -0.66044 D61 -0.66816 -0.00000 -0.00084 -0.00021 -0.00105 -0.66921 D62 1.38680 -0.00001 -0.00078 -0.00023 -0.00102 1.38579 D63 -2.79482 -0.00000 -0.00096 -0.00021 -0.00117 -2.79599 D64 3.07056 0.00001 0.00017 0.00011 0.00028 3.07083 D65 0.16738 -0.00001 0.00032 -0.00026 0.00005 0.16743 D66 -0.10088 0.00000 -0.00002 0.00022 0.00020 -0.10069 D67 -3.00406 -0.00001 0.00013 -0.00015 -0.00002 -3.00409 D68 -2.77612 -0.00001 0.00071 0.00010 0.00081 -2.77530 D69 1.44786 -0.00001 0.00065 0.00012 0.00077 1.44863 D70 -0.63270 -0.00000 0.00082 0.00010 0.00092 -0.63178 D71 1.42375 0.00000 0.00007 0.00007 0.00014 1.42389 D72 -1.93080 -0.00001 0.00023 -0.00009 0.00014 -1.93066 D73 2.23144 -0.00000 0.00018 0.00002 0.00020 2.23165 D74 0.17140 -0.00001 0.00016 -0.00005 0.00011 0.17151 D75 0.97166 0.00001 0.00008 0.00029 0.00037 0.97202 D76 -1.14928 0.00001 0.00004 0.00040 0.00043 -1.14885 D77 3.07386 0.00000 0.00002 0.00033 0.00034 3.07420 D78 -2.47638 0.00000 0.00157 0.00054 0.00212 -2.47427 D79 0.67820 0.00000 0.00176 0.00033 0.00210 0.68029 D80 -0.32080 0.00000 0.00156 0.00046 0.00202 -0.31879 D81 2.83378 0.00000 0.00175 0.00025 0.00200 2.83577 D82 1.72466 0.00001 0.00161 0.00053 0.00215 1.72681 D83 -1.40394 0.00000 0.00180 0.00033 0.00213 -1.40182 D84 -3.03613 -0.00001 -0.00001 0.00008 0.00007 -3.03606 D85 0.11871 -0.00001 0.00018 -0.00013 0.00005 0.11876 D86 1.73720 0.00001 -0.00049 0.00043 -0.00005 1.73714 D87 -2.41653 0.00000 -0.00052 0.00039 -0.00013 -2.41666 D88 -0.36220 0.00000 -0.00051 0.00044 -0.00007 -0.36227 D89 -1.13922 0.00000 -0.00048 0.00010 -0.00038 -1.13960 D90 0.99024 -0.00001 -0.00051 0.00006 -0.00045 0.98979 D91 3.04457 -0.00000 -0.00050 0.00010 -0.00040 3.04417 D92 0.15118 -0.00001 -0.00016 -0.00015 -0.00031 0.15086 D93 -2.99671 -0.00001 -0.00016 -0.00005 -0.00022 -2.99693 D94 3.03481 -0.00000 -0.00017 0.00017 -0.00001 3.03480 D95 -0.11308 -0.00000 -0.00017 0.00026 0.00009 -0.11299 D96 2.92798 0.00001 -0.00008 0.00078 0.00070 2.92868 D97 -0.22660 -0.00000 -0.00027 0.00057 0.00030 -0.22631 D98 0.76539 0.00002 0.00001 0.00078 0.00079 0.76618 D99 -2.38919 -0.00000 -0.00018 0.00057 0.00039 -2.38880 D100 -1.24980 0.00001 -0.00011 0.00080 0.00069 -1.24912 D101 1.87880 -0.00001 -0.00030 0.00059 0.00029 1.87908 D102 -3.12071 0.00002 0.00015 0.00016 0.00030 -3.12041 D103 0.00784 -0.00000 -0.00005 -0.00005 -0.00010 0.00774 D104 1.16830 -0.00001 0.00014 -0.00027 -0.00013 1.16817 D105 -2.96815 -0.00000 0.00011 -0.00027 -0.00016 -2.96832 D106 -0.86714 0.00000 0.00011 -0.00025 -0.00013 -0.86727 D107 -1.97956 -0.00000 0.00014 -0.00018 -0.00004 -1.97960 D108 0.16717 -0.00000 0.00011 -0.00018 -0.00007 0.16710 D109 2.26818 0.00000 0.00012 -0.00015 -0.00004 2.26814 D110 -1.42120 0.00001 0.00008 -0.00013 -0.00005 -1.42125 D111 1.73435 0.00001 0.00005 0.00016 0.00021 1.73456 D112 2.72531 -0.00001 0.00008 -0.00015 -0.00007 2.72524 D113 -0.40232 -0.00001 0.00005 0.00014 0.00019 -0.40213 D114 0.62451 -0.00001 0.00011 -0.00015 -0.00004 0.62446 D115 -2.50313 -0.00000 0.00008 0.00014 0.00022 -2.50291 D116 3.05221 0.00000 0.00015 -0.00010 0.00005 3.05226 D117 0.95331 0.00000 0.00009 -0.00005 0.00004 0.95335 D118 -1.10807 0.00000 0.00002 -0.00002 -0.00000 -1.10808 D119 -1.07875 -0.00001 0.00011 -0.00012 -0.00001 -1.07876 D120 3.10553 -0.00000 0.00005 -0.00007 -0.00002 3.10551 D121 1.04415 -0.00000 -0.00002 -0.00004 -0.00006 1.04409 D122 0.98179 -0.00001 0.00011 -0.00012 -0.00001 0.98177 D123 -1.11711 -0.00000 0.00005 -0.00008 -0.00003 -1.11714 D124 3.10469 -0.00000 -0.00002 -0.00005 -0.00007 3.10462 D125 -3.11014 -0.00000 -0.00008 -0.00003 -0.00011 -3.11026 D126 0.05986 -0.00001 -0.00011 -0.00003 -0.00014 0.05972 D127 0.01729 -0.00001 -0.00005 -0.00032 -0.00038 0.01692 D128 -3.09589 -0.00001 -0.00008 -0.00032 -0.00040 -3.09629 D129 -3.12112 -0.00001 0.00020 -0.00008 0.00012 -3.12100 D130 -1.01690 -0.00001 0.00023 -0.00010 0.00013 -1.01677 D131 1.02405 -0.00000 0.00033 -0.00012 0.00021 1.02426 D132 -0.26498 0.00000 -0.00091 -0.00032 -0.00123 -0.26621 D133 2.89381 -0.00000 -0.00084 -0.00044 -0.00128 2.89254 D134 1.88519 -0.00000 -0.00103 -0.00034 -0.00137 1.88382 D135 -1.23920 -0.00001 -0.00096 -0.00046 -0.00142 -1.24062 D136 -2.34841 -0.00000 -0.00097 -0.00038 -0.00135 -2.34976 D137 0.81038 -0.00001 -0.00090 -0.00050 -0.00140 0.80898 D138 -1.18748 0.00001 0.00032 0.00040 0.00072 -1.18677 D139 0.80166 0.00000 0.00025 0.00043 0.00068 0.80233 D140 2.95788 0.00001 0.00046 0.00041 0.00086 2.95875 D141 -1.33616 0.00000 0.00039 0.00044 0.00083 -1.33534 D142 0.88405 0.00001 0.00045 0.00045 0.00090 0.88495 D143 2.87319 0.00001 0.00038 0.00048 0.00086 2.87405 D144 3.06156 -0.00000 -0.00002 -0.00004 -0.00006 3.06150 D145 0.91942 -0.00000 -0.00003 -0.00002 -0.00004 0.91938 D146 -1.12155 0.00000 -0.00000 0.00001 0.00001 -1.12154 D147 -1.04926 0.00000 -0.00008 -0.00005 -0.00013 -1.04939 D148 3.09178 0.00000 -0.00008 -0.00003 -0.00011 3.09167 D149 1.05081 0.00000 -0.00006 0.00000 -0.00006 1.05076 D150 1.02473 -0.00000 -0.00011 -0.00004 -0.00015 1.02457 D151 -1.11741 -0.00000 -0.00011 -0.00002 -0.00014 -1.11755 D152 3.12481 -0.00000 -0.00009 0.00001 -0.00009 3.12472 D153 3.10690 -0.00000 -0.00016 -0.00008 -0.00024 3.10666 D154 -0.01786 -0.00001 -0.00009 -0.00020 -0.00029 -0.01815 D155 2.91996 -0.00000 -0.00048 0.00027 -0.00021 2.91975 D156 -1.19373 0.00000 -0.00054 0.00027 -0.00027 -1.19400 D157 0.85026 0.00000 -0.00056 0.00026 -0.00030 0.84996 D158 -1.23270 -0.00000 -0.00046 0.00023 -0.00022 -1.23292 D159 0.93680 0.00000 -0.00052 0.00023 -0.00029 0.93652 D160 2.98079 -0.00000 -0.00054 0.00023 -0.00031 2.98047 D161 0.81209 0.00000 -0.00047 0.00024 -0.00023 0.81186 D162 2.98159 0.00000 -0.00053 0.00024 -0.00029 2.98130 D163 -1.25761 0.00000 -0.00055 0.00023 -0.00032 -1.25793 D164 2.57929 0.00001 0.00122 0.00099 0.00221 2.58150 D165 -0.59103 0.00001 0.00125 0.00098 0.00223 -0.58880 D166 0.40803 0.00000 0.00124 0.00097 0.00221 0.41025 D167 -2.76229 0.00001 0.00127 0.00097 0.00224 -2.76005 D168 -1.62765 0.00001 0.00127 0.00107 0.00234 -1.62532 D169 1.48521 0.00001 0.00130 0.00107 0.00236 1.48757 Item Value Threshold Converged? Maximum Force 0.000084 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.010905 0.010000 NO RMS Displacement 0.002268 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.048692 3.850823 0.837230 2 6 0 -8.811536 2.411197 0.771059 3 6 0 -9.204436 1.827979 2.125522 4 8 0 -9.952505 2.364270 2.913449 5 8 0 -8.678433 0.600833 2.356009 6 6 0 -7.351606 2.154369 0.345096 7 6 0 -7.044812 0.739022 -0.160748 8 6 0 -5.705841 0.691516 -0.892543 9 8 0 -5.340628 1.570039 -1.670445 10 7 0 -4.937472 -0.404428 -0.630452 11 6 0 -3.718775 -0.678071 -1.363442 12 6 0 -3.441410 -2.191086 -1.192087 13 8 0 -4.120423 -2.869493 -0.425113 14 6 0 -2.571167 0.227750 -0.839309 15 16 0 -1.238215 0.434355 -2.116879 16 7 0 -2.443894 -2.701527 -1.958525 17 6 0 -2.010200 -4.082712 -1.846698 18 6 0 -0.616256 -4.260368 -1.245442 19 8 0 0.170122 -5.094891 -1.634313 20 8 0 -0.387426 -3.400844 -0.241182 21 7 0 3.597814 -1.764038 2.068038 22 6 0 4.227392 -2.940286 2.624512 23 6 0 5.605575 -3.276001 2.062590 24 8 0 6.345940 -4.088351 2.564634 25 8 0 5.905520 -2.585066 0.939009 26 6 0 2.654013 -1.846168 1.104077 27 8 0 2.149122 -2.910983 0.737658 28 6 0 2.255402 -0.468329 0.503212 29 7 0 3.364058 0.126170 -0.245194 30 6 0 1.027090 -0.629347 -0.386464 31 16 0 0.424599 1.006024 -1.001857 32 6 0 7.288820 3.115452 -0.822902 33 6 0 7.769205 4.476179 -0.311387 34 8 0 8.759670 4.651227 0.363638 35 8 0 6.942600 5.482235 -0.682560 36 7 0 8.315852 2.083618 -0.724801 37 6 0 6.023634 2.695580 -0.041124 38 6 0 5.427438 1.393147 -0.583262 39 6 0 4.382929 0.806765 0.351333 40 8 0 4.459544 0.907868 1.580050 41 1 0 -9.905721 4.032401 1.354862 42 1 0 -9.155718 4.228370 -0.100780 43 1 0 -9.470229 1.885325 0.048098 44 1 0 -9.031379 0.318050 3.221290 45 1 0 -7.127048 2.850149 -0.470196 46 1 0 -6.683305 2.425170 1.170533 47 1 0 -7.811887 0.438023 -0.889896 48 1 0 -7.076037 0.007107 0.650319 49 1 0 -5.276922 -1.180916 -0.071978 50 1 0 -3.886714 -0.449214 -2.424833 51 1 0 -2.988048 1.214248 -0.637663 52 1 0 -2.134429 -0.184803 0.073896 53 1 0 -1.856559 -2.052642 -2.469938 54 1 0 -2.006672 -4.571334 -2.824813 55 1 0 -2.738118 -4.591335 -1.206975 56 1 0 0.552044 -3.472256 0.063160 57 1 0 4.015984 -0.844756 2.225395 58 1 0 4.335587 -2.845267 3.709116 59 1 0 3.576422 -3.797596 2.429308 60 1 0 6.790118 -2.893287 0.664044 61 1 0 2.039542 0.208924 1.337929 62 1 0 3.356735 0.031435 -1.252036 63 1 0 0.229800 -1.106307 0.182191 64 1 0 1.250591 -1.274516 -1.240299 65 1 0 7.019757 3.239654 -1.879463 66 1 0 7.304901 6.299297 -0.289565 67 1 0 9.069220 2.289601 -1.379178 68 1 0 8.743552 2.146862 0.199825 69 1 0 5.285302 3.503221 -0.084100 70 1 0 6.279757 2.550509 1.014516 71 1 0 5.008867 1.543001 -1.586741 72 1 0 6.237219 0.658226 -0.678983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0910810 0.0258168 0.0223001 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.3671600687 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) SCF Done: E(RB+HF-LYP) = -2809.08857780 A.U. after 7 cycles Convg = 0.7642D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000105606 RMS 0.000010931 Step number 56 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 1.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00079 0.00092 0.00147 0.00204 0.00226 Eigenvalues --- 0.00280 0.00320 0.00335 0.00349 0.00465 Eigenvalues --- 0.00480 0.00584 0.00704 0.00843 0.01083 Eigenvalues --- 0.01347 0.01432 0.01512 0.01622 0.01672 Eigenvalues --- 0.01858 0.01975 0.02091 0.02170 0.02205 Eigenvalues --- 0.02287 0.02483 0.02630 0.02761 0.02879 Eigenvalues --- 0.02965 0.02993 0.03170 0.03419 0.03487 Eigenvalues --- 0.03574 0.03683 0.03876 0.03966 0.03987 Eigenvalues --- 0.04041 0.04158 0.04215 0.04271 0.04391 Eigenvalues --- 0.04436 0.04637 0.04699 0.04713 0.04794 Eigenvalues --- 0.04838 0.04903 0.05002 0.05202 0.05257 Eigenvalues --- 0.05378 0.05442 0.05477 0.05524 0.05556 Eigenvalues --- 0.05598 0.05714 0.05751 0.05832 0.06051 Eigenvalues --- 0.06578 0.06985 0.07038 0.07136 0.07284 Eigenvalues --- 0.07816 0.08108 0.08485 0.08973 0.09563 Eigenvalues --- 0.09595 0.10603 0.10740 0.11242 0.11328 Eigenvalues --- 0.12062 0.12248 0.12761 0.12868 0.12927 Eigenvalues --- 0.13801 0.14012 0.14283 0.15130 0.15521 Eigenvalues --- 0.15684 0.15931 0.15990 0.16016 0.16022 Eigenvalues --- 0.16035 0.16096 0.16126 0.16237 0.16754 Eigenvalues --- 0.17355 0.17508 0.18751 0.18955 0.19274 Eigenvalues --- 0.19558 0.19768 0.20264 0.21292 0.21838 Eigenvalues --- 0.21906 0.22063 0.22200 0.22395 0.22622 Eigenvalues --- 0.23049 0.23388 0.23576 0.23728 0.23893 Eigenvalues --- 0.24747 0.24797 0.24867 0.24956 0.25038 Eigenvalues --- 0.25051 0.25066 0.25116 0.25180 0.25295 Eigenvalues --- 0.25368 0.25620 0.25938 0.26453 0.26757 Eigenvalues --- 0.26935 0.27204 0.27414 0.27556 0.27735 Eigenvalues --- 0.27883 0.28439 0.32519 0.32990 0.34131 Eigenvalues --- 0.34173 0.34235 0.34239 0.34267 0.34289 Eigenvalues --- 0.34302 0.34316 0.34351 0.34392 0.34397 Eigenvalues --- 0.34436 0.34452 0.34465 0.34473 0.34506 Eigenvalues --- 0.34538 0.34645 0.34936 0.35166 0.35434 Eigenvalues --- 0.35664 0.36235 0.37253 0.37613 0.38117 Eigenvalues --- 0.38273 0.38534 0.39134 0.39707 0.43341 Eigenvalues --- 0.43928 0.43963 0.44005 0.44110 0.45079 Eigenvalues --- 0.46371 0.47160 0.51346 0.60044 0.60869 Eigenvalues --- 0.61201 0.62059 0.64096 0.65850 0.66723 Eigenvalues --- 0.66984 0.70466 0.74687 0.76682 0.76918 Eigenvalues --- 0.78709 0.80741 0.90071 0.90499 0.92296 Eigenvalues --- 0.92881 0.93374 0.93921 0.94154 0.94403 Eigenvalues --- 0.94547 0.96035 1.01260 1.16035 4.58623 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.47361 -0.22225 -0.34730 -0.09950 0.27237 DIIS coeff's: -0.05819 -0.07239 0.06336 0.03081 -0.06477 DIIS coeff's: 0.00296 0.01004 0.02530 -0.00684 -0.00568 DIIS coeff's: -0.00165 -0.00172 0.00012 0.00172 Cosine: 0.939 > 0.500 Length: 1.143 GDIIS step was calculated using 19 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00305720 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76000 0.00000 -0.00006 0.00003 -0.00003 2.75997 R2 1.92290 0.00000 -0.00001 -0.00000 -0.00001 1.92288 R3 1.92145 -0.00000 -0.00001 -0.00000 -0.00001 1.92144 R4 2.88397 0.00003 -0.00008 0.00003 -0.00005 2.88392 R5 2.91459 0.00003 0.00018 -0.00000 0.00018 2.91477 R6 2.09844 -0.00001 -0.00004 -0.00002 -0.00005 2.09839 R7 2.28965 0.00001 -0.00000 0.00001 0.00001 2.28965 R8 2.56035 -0.00004 -0.00001 -0.00003 -0.00004 2.56031 R9 1.84502 0.00002 -0.00002 0.00001 -0.00001 1.84501 R10 2.89887 0.00002 -0.00003 0.00003 -0.00000 2.89887 R11 2.06943 -0.00000 -0.00001 0.00000 -0.00001 2.06942 R12 2.07122 -0.00000 0.00000 -0.00000 0.00000 2.07122 R13 2.88493 0.00001 0.00004 0.00000 0.00004 2.88497 R14 2.07927 -0.00000 0.00001 -0.00001 -0.00000 2.07927 R15 2.06535 -0.00001 -0.00002 0.00002 -0.00000 2.06534 R16 2.32238 0.00001 -0.00001 -0.00000 -0.00002 2.32236 R17 2.57736 0.00001 0.00002 0.00003 0.00005 2.57742 R18 2.73676 0.00003 0.00005 0.00004 0.00009 2.73686 R19 1.91791 0.00001 -0.00000 0.00002 0.00002 1.91793 R20 2.92481 0.00001 0.00005 0.00000 0.00005 2.92486 R21 2.93500 -0.00001 -0.00011 0.00000 -0.00010 2.93490 R22 2.07623 0.00000 -0.00001 0.00001 -0.00000 2.07623 R23 2.32178 0.00001 -0.00002 0.00002 -0.00000 2.32178 R24 2.56545 -0.00003 0.00003 -0.00006 -0.00003 2.56542 R25 3.51084 0.00002 0.00008 0.00003 0.00012 3.51096 R26 2.05939 -0.00000 0.00001 -0.00001 0.00000 2.05939 R27 2.06567 -0.00000 0.00001 -0.00001 0.00000 2.06567 R28 3.93455 -0.00001 0.00007 -0.00006 0.00001 3.93455 R29 2.74386 -0.00000 -0.00002 0.00000 -0.00001 2.74385 R30 1.91559 0.00000 -0.00001 0.00000 -0.00001 1.91558 R31 2.88835 0.00003 0.00000 0.00004 0.00005 2.88839 R32 2.06618 0.00000 0.00000 -0.00001 -0.00000 2.06618 R33 2.06820 -0.00000 -0.00001 -0.00001 -0.00001 2.06819 R34 2.28808 0.00002 0.00000 0.00001 0.00001 2.28809 R35 2.53511 -0.00011 0.00000 -0.00004 -0.00004 2.53507 R36 1.87105 -0.00001 -0.00005 -0.00000 -0.00006 1.87099 R37 2.73168 0.00001 0.00006 -0.00001 0.00004 2.73172 R38 2.55409 0.00000 -0.00002 0.00001 -0.00001 2.55408 R39 1.93151 -0.00001 -0.00004 -0.00001 -0.00005 1.93146 R40 2.88321 0.00001 0.00005 -0.00001 0.00004 2.88325 R41 2.06759 0.00000 -0.00001 0.00002 0.00000 2.06759 R42 2.06737 -0.00000 -0.00001 -0.00001 -0.00002 2.06735 R43 2.28344 0.00001 -0.00001 0.00001 -0.00000 2.28344 R44 2.55623 -0.00001 -0.00002 -0.00002 -0.00004 2.55619 R45 1.84490 0.00002 -0.00002 0.00001 -0.00000 1.84490 R46 2.33212 -0.00000 -0.00000 -0.00000 -0.00000 2.33211 R47 2.93873 0.00001 -0.00004 0.00001 -0.00003 2.93871 R48 2.76615 0.00001 -0.00002 0.00002 0.00000 2.76615 R49 2.88219 -0.00000 0.00003 -0.00001 0.00002 2.88221 R50 2.07183 -0.00000 0.00000 0.00000 0.00000 2.07184 R51 2.57527 0.00004 0.00001 0.00003 0.00005 2.57532 R52 1.91111 0.00001 -0.00001 0.00001 -0.00000 1.91111 R53 3.49274 0.00000 -0.00004 0.00002 -0.00002 3.49273 R54 2.05844 0.00000 -0.00001 0.00002 0.00001 2.05845 R55 2.06597 0.00000 0.00001 0.00000 0.00001 2.06598 R56 2.89319 0.00000 -0.00005 0.00002 -0.00003 2.89316 R57 2.75738 -0.00001 0.00000 -0.00002 -0.00001 2.75737 R58 2.92033 0.00000 0.00001 -0.00001 -0.00000 2.92032 R59 2.07366 0.00000 0.00000 0.00000 0.00000 2.07367 R60 2.28908 -0.00000 -0.00000 -0.00000 -0.00000 2.28908 R61 2.55860 0.00004 -0.00001 0.00002 0.00001 2.55862 R62 1.84507 0.00001 -0.00001 0.00001 -0.00000 1.84507 R63 1.92548 0.00000 0.00001 0.00001 0.00001 1.92550 R64 1.92887 0.00000 0.00001 0.00000 0.00001 1.92888 R65 2.89424 -0.00001 -0.00003 -0.00002 -0.00004 2.89420 R66 2.06946 -0.00000 -0.00001 -0.00000 -0.00001 2.06945 R67 2.07097 -0.00000 0.00000 -0.00000 -0.00000 2.07097 R68 2.87108 0.00000 0.00004 0.00000 0.00004 2.87113 R69 2.07408 -0.00000 -0.00001 0.00001 -0.00000 2.07408 R70 2.07441 0.00000 0.00001 0.00001 0.00002 2.07443 R71 2.33428 -0.00002 -0.00003 -0.00001 -0.00004 2.33424 A1 1.91315 -0.00000 0.00002 0.00008 0.00010 1.91324 A2 1.91909 -0.00000 0.00004 0.00001 0.00006 1.91915 A3 1.89060 -0.00000 0.00006 0.00001 0.00007 1.89067 A4 1.86991 -0.00003 0.00012 0.00003 0.00015 1.87006 A5 1.90747 -0.00001 -0.00009 -0.00000 -0.00009 1.90738 A6 1.98228 0.00000 0.00005 0.00000 0.00005 1.98233 A7 2.00995 0.00004 -0.00007 -0.00007 -0.00014 2.00981 A8 1.81742 -0.00000 0.00004 0.00004 0.00008 1.81750 A9 1.87845 -0.00001 -0.00005 -0.00001 -0.00006 1.87839 A10 2.17360 -0.00002 0.00013 0.00000 0.00013 2.17373 A11 1.97921 0.00004 -0.00012 -0.00000 -0.00013 1.97909 A12 2.12935 -0.00001 -0.00001 0.00001 -0.00001 2.12934 A13 1.84705 -0.00001 -0.00001 0.00000 -0.00000 1.84704 A14 2.01974 0.00003 0.00013 -0.00003 0.00011 2.01985 A15 1.86912 -0.00001 -0.00008 -0.00005 -0.00013 1.86899 A16 1.90501 -0.00001 -0.00002 -0.00000 -0.00003 1.90499 A17 1.87517 -0.00001 0.00000 0.00005 0.00005 1.87523 A18 1.93302 -0.00000 -0.00002 0.00003 0.00002 1.93303 A19 1.85321 0.00000 -0.00003 -0.00001 -0.00004 1.85317 A20 1.94141 0.00000 0.00002 0.00002 0.00004 1.94145 A21 1.90868 0.00000 0.00001 0.00003 0.00004 1.90872 A22 1.94706 0.00000 0.00008 -0.00003 0.00005 1.94711 A23 1.86010 -0.00000 -0.00000 0.00000 -0.00000 1.86010 A24 1.93901 -0.00000 -0.00006 -0.00003 -0.00008 1.93892 A25 1.86362 0.00000 -0.00005 0.00000 -0.00005 1.86358 A26 2.14340 0.00001 0.00006 -0.00001 0.00005 2.14345 A27 2.01197 -0.00001 -0.00006 0.00001 -0.00005 2.01193 A28 2.12779 -0.00000 0.00000 -0.00000 -0.00000 2.12779 A29 2.12780 0.00000 -0.00007 -0.00002 -0.00009 2.12772 A30 2.13187 0.00000 -0.00000 -0.00006 -0.00006 2.13181 A31 1.99917 -0.00001 -0.00007 -0.00004 -0.00010 1.99907 A32 1.85405 0.00000 -0.00003 0.00002 -0.00001 1.85403 A33 1.91855 0.00001 -0.00015 0.00004 -0.00011 1.91844 A34 1.89754 -0.00001 -0.00002 -0.00002 -0.00004 1.89750 A35 1.98270 -0.00002 0.00013 -0.00002 0.00011 1.98282 A36 1.91556 0.00001 -0.00000 0.00001 0.00001 1.91556 A37 1.89385 0.00000 0.00006 -0.00003 0.00003 1.89389 A38 2.10580 0.00000 -0.00001 0.00000 -0.00001 2.10580 A39 2.02276 -0.00002 0.00001 -0.00002 -0.00001 2.02274 A40 2.15423 0.00002 -0.00001 0.00002 0.00001 2.15425 A41 1.94221 -0.00002 0.00015 -0.00002 0.00013 1.94234 A42 1.88361 0.00001 -0.00002 -0.00002 -0.00004 1.88357 A43 1.93588 0.00000 0.00001 -0.00001 0.00001 1.93589 A44 1.87657 0.00001 -0.00008 0.00002 -0.00006 1.87651 A45 1.90689 0.00000 -0.00003 -0.00000 -0.00003 1.90686 A46 1.91761 0.00000 -0.00003 0.00002 -0.00001 1.91760 A47 1.80829 0.00001 0.00010 -0.00002 0.00008 1.80836 A48 2.13371 0.00002 0.00001 0.00006 0.00007 2.13377 A49 2.05995 -0.00001 0.00001 0.00005 0.00006 2.06000 A50 2.06542 -0.00001 -0.00002 0.00001 -0.00000 2.06542 A51 1.99684 -0.00004 -0.00014 -0.00012 -0.00025 1.99658 A52 1.93603 0.00001 0.00003 -0.00000 0.00002 1.93605 A53 1.86338 0.00001 0.00004 -0.00000 0.00004 1.86342 A54 1.87237 0.00001 0.00007 -0.00004 0.00003 1.87240 A55 1.89929 0.00002 -0.00003 0.00011 0.00009 1.89938 A56 1.89374 -0.00000 0.00003 0.00006 0.00010 1.89384 A57 2.14848 -0.00000 0.00010 -0.00002 0.00009 2.14857 A58 1.95581 -0.00002 -0.00010 0.00001 -0.00009 1.95573 A59 2.17881 0.00002 -0.00000 0.00000 0.00000 2.17881 A60 1.92383 0.00003 0.00001 -0.00004 -0.00003 1.92380 A61 2.12851 -0.00000 0.00000 0.00001 0.00001 2.12852 A62 2.08793 -0.00000 0.00001 -0.00002 -0.00001 2.08792 A63 2.03773 0.00000 0.00007 0.00003 0.00010 2.03783 A64 2.01604 -0.00000 -0.00002 -0.00002 -0.00004 2.01600 A65 1.93265 0.00000 -0.00004 0.00001 -0.00003 1.93262 A66 1.88579 0.00000 -0.00004 0.00004 0.00001 1.88580 A67 1.87012 0.00000 -0.00000 0.00003 0.00003 1.87015 A68 1.87480 -0.00000 0.00002 -0.00004 -0.00002 1.87478 A69 1.87945 0.00000 0.00009 -0.00002 0.00007 1.87952 A70 2.15120 -0.00001 -0.00002 -0.00001 -0.00003 2.15117 A71 1.97558 0.00000 -0.00000 0.00002 0.00002 1.97560 A72 2.15632 0.00000 0.00002 0.00000 0.00002 2.15634 A73 1.84793 0.00000 0.00002 0.00002 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1.88339 D135 -1.24062 0.00000 -0.00047 0.00009 -0.00038 -1.24100 D136 -2.34976 -0.00000 -0.00051 0.00006 -0.00045 -2.35021 D137 0.80898 -0.00000 -0.00049 0.00010 -0.00040 0.80859 D138 -1.18677 0.00001 0.00065 0.00072 0.00137 -1.18539 D139 0.80233 0.00000 0.00057 0.00071 0.00128 0.80361 D140 2.95875 0.00000 0.00069 0.00064 0.00133 2.96008 D141 -1.33534 0.00000 0.00061 0.00063 0.00124 -1.33410 D142 0.88495 0.00001 0.00074 0.00069 0.00143 0.88638 D143 2.87405 0.00000 0.00065 0.00068 0.00134 2.87539 D144 3.06150 -0.00000 -0.00030 0.00007 -0.00023 3.06127 D145 0.91938 -0.00000 -0.00029 0.00009 -0.00020 0.91918 D146 -1.12154 0.00000 -0.00026 0.00011 -0.00015 -1.12169 D147 -1.04939 -0.00000 -0.00031 0.00012 -0.00018 -1.04957 D148 3.09167 0.00000 -0.00029 0.00015 -0.00015 3.09152 D149 1.05076 0.00000 -0.00026 0.00016 -0.00010 1.05065 D150 1.02457 -0.00000 -0.00033 0.00007 -0.00026 1.02431 D151 -1.11755 -0.00000 -0.00032 0.00009 -0.00023 -1.11778 D152 3.12472 0.00000 -0.00029 0.00011 -0.00018 3.12454 D153 3.10666 -0.00000 -0.00019 0.00000 -0.00019 3.10647 D154 -0.01815 -0.00000 -0.00018 0.00004 -0.00014 -0.01829 D155 2.91975 0.00000 -0.00021 0.00001 -0.00020 2.91955 D156 -1.19400 0.00000 -0.00023 0.00001 -0.00022 -1.19422 D157 0.84996 -0.00000 -0.00027 -0.00001 -0.00029 0.84968 D158 -1.23292 -0.00000 -0.00022 -0.00002 -0.00024 -1.23316 D159 0.93652 0.00000 -0.00024 -0.00002 -0.00027 0.93625 D160 2.98047 -0.00000 -0.00029 -0.00004 -0.00033 2.98015 D161 0.81186 0.00000 -0.00022 -0.00002 -0.00024 0.81161 D162 2.98130 0.00000 -0.00024 -0.00003 -0.00027 2.98103 D163 -1.25793 -0.00000 -0.00028 -0.00005 -0.00033 -1.25826 D164 2.58150 0.00001 0.00137 0.00072 0.00209 2.58359 D165 -0.58880 0.00000 0.00128 0.00055 0.00183 -0.58696 D166 0.41025 0.00001 0.00137 0.00071 0.00208 0.41232 D167 -2.76005 0.00000 0.00128 0.00054 0.00182 -2.75823 D168 -1.62532 0.00001 0.00144 0.00079 0.00224 -1.62308 D169 1.48757 0.00001 0.00136 0.00062 0.00198 1.48955 Item Value Threshold Converged? Maximum Force 0.000106 0.002500 YES RMS Force 0.000011 0.001667 YES Maximum Displacement 0.013511 0.010000 NO RMS Displacement 0.003057 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.053773 3.847851 0.835275 2 6 0 -8.815237 2.408414 0.770294 3 6 0 -9.208227 1.825627 2.124886 4 8 0 -9.954780 2.362962 2.913543 5 8 0 -8.684291 0.597463 2.354541 6 6 0 -7.354687 2.152758 0.345415 7 6 0 -7.046169 0.737666 -0.160095 8 6 0 -5.707020 0.691513 -0.891694 9 8 0 -5.342420 1.570489 -1.669358 10 7 0 -4.937785 -0.403891 -0.629745 11 6 0 -3.719048 -0.676594 -1.363116 12 6 0 -3.441169 -2.189672 -1.192904 13 8 0 -4.120286 -2.868986 -0.426828 14 6 0 -2.571848 0.229328 -0.838422 15 16 0 -1.238485 0.436883 -2.115501 16 7 0 -2.443185 -2.699083 -1.959394 17 6 0 -2.009042 -4.080214 -1.848739 18 6 0 -0.615013 -4.257547 -1.247522 19 8 0 0.172625 -5.090067 -1.638152 20 8 0 -0.387607 -3.400030 -0.241254 21 7 0 3.598008 -1.763388 2.068203 22 6 0 4.227517 -2.939795 2.624481 23 6 0 5.605680 -3.275479 2.062435 24 8 0 6.345715 -4.088466 2.563929 25 8 0 5.906143 -2.583445 0.939693 26 6 0 2.653946 -1.845285 1.104487 27 8 0 2.148860 -2.910008 0.738075 28 6 0 2.255335 -0.467317 0.503952 29 7 0 3.363899 0.127055 -0.244691 30 6 0 1.026747 -0.627946 -0.385432 31 16 0 0.424090 1.007769 -0.999716 32 6 0 7.291567 3.112710 -0.823049 33 6 0 7.774616 4.472243 -0.310921 34 8 0 8.765736 4.645124 0.363701 35 8 0 6.949553 5.479985 -0.680972 36 7 0 8.316959 2.079093 -0.726695 37 6 0 6.026405 2.694242 -0.040482 38 6 0 5.427514 1.393386 -0.583371 39 6 0 4.383032 0.807507 0.351606 40 8 0 4.459960 0.908595 1.580284 41 1 0 -9.910712 4.029153 1.353142 42 1 0 -9.161458 4.224521 -0.103005 43 1 0 -9.472865 1.881387 0.047248 44 1 0 -9.037055 0.315045 3.220010 45 1 0 -7.130225 2.848728 -0.469733 46 1 0 -6.687243 2.424285 1.171308 47 1 0 -7.812787 0.435571 -0.889271 48 1 0 -7.076613 0.005847 0.651086 49 1 0 -5.276968 -1.181055 -0.072030 50 1 0 -3.887240 -0.447013 -2.424309 51 1 0 -2.989080 1.215635 -0.636567 52 1 0 -2.135244 -0.183388 0.074774 53 1 0 -1.856130 -2.049610 -2.470372 54 1 0 -2.005173 -4.567971 -2.827283 55 1 0 -2.736788 -4.589654 -1.209481 56 1 0 0.551870 -3.470855 0.063107 57 1 0 4.016164 -0.844176 2.225837 58 1 0 4.335743 -2.844923 3.709096 59 1 0 3.576512 -3.797026 2.429111 60 1 0 6.790662 -2.891719 0.664541 61 1 0 2.039849 0.209841 1.338844 62 1 0 3.356240 0.032507 -1.251547 63 1 0 0.229639 -1.105265 0.183189 64 1 0 1.250066 -1.272647 -1.239672 65 1 0 7.021726 3.238142 -1.879269 66 1 0 7.313404 6.296126 -0.287502 67 1 0 9.070687 2.285055 -1.380675 68 1 0 8.744734 2.140132 0.198050 69 1 0 5.289420 3.503182 -0.081997 70 1 0 6.283247 2.547767 1.014789 71 1 0 5.008070 1.545034 -1.586215 72 1 0 6.235969 0.657229 -0.680890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0911709 0.0258002 0.0222928 672 basis functions, 1296 primitive gaussians, 672 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.2442415506 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the read-write file: 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) (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) SCF Done: E(RB+HF-LYP) = -2809.08857806 A.U. after 7 cycles Convg = 0.8903D-08 -V/T = 2.0074 S**2 = 0.0000 Calling FoFCou, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 ISCF1= 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000084247 RMS 0.000008912 Step number 57 out of a maximum of 370 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00094 0.00141 0.00207 0.00218 Eigenvalues --- 0.00263 0.00324 0.00331 0.00343 0.00449 Eigenvalues --- 0.00477 0.00588 0.00711 0.00845 0.01057 Eigenvalues --- 0.01346 0.01438 0.01519 0.01620 0.01689 Eigenvalues --- 0.01775 0.01975 0.02105 0.02180 0.02239 Eigenvalues --- 0.02344 0.02471 0.02645 0.02793 0.02906 Eigenvalues --- 0.02981 0.03068 0.03125 0.03238 0.03485 Eigenvalues --- 0.03586 0.03679 0.03899 0.03962 0.03977 Eigenvalues --- 0.04074 0.04163 0.04219 0.04270 0.04390 Eigenvalues --- 0.04432 0.04641 0.04698 0.04714 0.04794 Eigenvalues --- 0.04836 0.04908 0.04997 0.05202 0.05266 Eigenvalues --- 0.05383 0.05440 0.05476 0.05520 0.05554 Eigenvalues --- 0.05615 0.05698 0.05726 0.05841 0.06049 Eigenvalues --- 0.06580 0.06983 0.07045 0.07131 0.07285 Eigenvalues --- 0.07816 0.08106 0.08485 0.08986 0.09562 Eigenvalues --- 0.09606 0.10604 0.10754 0.11245 0.11325 Eigenvalues --- 0.12014 0.12101 0.12758 0.12872 0.12934 Eigenvalues --- 0.13824 0.14029 0.14271 0.14750 0.15530 Eigenvalues --- 0.15704 0.15935 0.15992 0.16014 0.16024 Eigenvalues --- 0.16031 0.16101 0.16119 0.16234 0.16755 Eigenvalues --- 0.17441 0.17539 0.18769 0.18962 0.19320 Eigenvalues --- 0.19547 0.19779 0.20178 0.21268 0.21813 Eigenvalues --- 0.21894 0.22065 0.22226 0.22373 0.22616 Eigenvalues --- 0.23017 0.23365 0.23557 0.23834 0.23967 Eigenvalues --- 0.24696 0.24798 0.24842 0.24924 0.25027 Eigenvalues --- 0.25063 0.25071 0.25103 0.25192 0.25262 Eigenvalues --- 0.25371 0.25609 0.25926 0.26617 0.26731 Eigenvalues --- 0.26997 0.27255 0.27331 0.27553 0.27752 Eigenvalues --- 0.27886 0.28319 0.32843 0.33076 0.34128 Eigenvalues --- 0.34174 0.34224 0.34240 0.34263 0.34287 Eigenvalues --- 0.34304 0.34318 0.34349 0.34392 0.34395 Eigenvalues --- 0.34425 0.34441 0.34464 0.34478 0.34510 Eigenvalues --- 0.34537 0.34635 0.34937 0.35182 0.35436 Eigenvalues --- 0.35686 0.36309 0.36981 0.37397 0.38117 Eigenvalues --- 0.38294 0.38521 0.38987 0.39897 0.43330 Eigenvalues --- 0.43934 0.43963 0.44006 0.44111 0.44959 Eigenvalues --- 0.46426 0.47194 0.51927 0.59623 0.60870 Eigenvalues --- 0.61202 0.61964 0.63945 0.65811 0.66637 Eigenvalues --- 0.66781 0.70396 0.74604 0.76684 0.76918 Eigenvalues --- 0.78094 0.79996 0.87716 0.90520 0.92252 Eigenvalues --- 0.92878 0.93368 0.93789 0.94155 0.94335 Eigenvalues --- 0.94441 0.95988 1.01477 1.16982 4.61652 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.15565 0.38662 -0.74655 -0.20960 0.41560 DIIS coeff's: 0.03177 -0.04953 -0.00243 0.01197 -0.03216 DIIS coeff's: 0.01140 0.04061 -0.00937 -0.00701 -0.00239 DIIS coeff's: 0.00479 0.00290 -0.00228 Cosine: 0.859 > 0.500 Length: 1.378 GDIIS step was calculated using 18 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00157414 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75997 -0.00000 0.00004 -0.00003 0.00000 2.75997 R2 1.92288 -0.00000 0.00001 -0.00001 -0.00000 1.92288 R3 1.92144 -0.00000 0.00000 -0.00000 -0.00000 1.92144 R4 2.88392 0.00001 0.00002 0.00001 0.00003 2.88396 R5 2.91477 0.00000 -0.00001 0.00001 0.00000 2.91477 R6 2.09839 -0.00000 -0.00003 0.00001 -0.00002 2.09836 R7 2.28965 0.00000 0.00001 0.00000 0.00001 2.28966 R8 2.56031 -0.00001 -0.00005 -0.00001 -0.00006 2.56025 R9 1.84501 0.00002 0.00001 0.00001 0.00002 1.84504 R10 2.89887 0.00001 0.00002 -0.00001 0.00001 2.89888 R11 2.06942 0.00000 -0.00001 0.00001 0.00000 2.06942 R12 2.07122 -0.00000 -0.00000 -0.00000 -0.00001 2.07121 R13 2.88497 0.00000 0.00002 0.00000 0.00003 2.88500 R14 2.07927 -0.00000 0.00001 -0.00002 -0.00001 2.07926 R15 2.06534 -0.00000 -0.00001 0.00001 -0.00000 2.06534 R16 2.32236 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-0.00000 -0.00023 -0.00017 -0.00040 -1.10890 D119 -1.07922 -0.00001 -0.00034 -0.00011 -0.00045 -1.07967 D120 3.10503 -0.00000 -0.00031 -0.00015 -0.00046 3.10457 D121 1.04360 0.00000 -0.00028 -0.00015 -0.00043 1.04317 D122 0.98134 -0.00001 -0.00032 -0.00010 -0.00042 0.98091 D123 -1.11760 -0.00000 -0.00030 -0.00014 -0.00044 -1.11804 D124 3.10416 0.00000 -0.00026 -0.00014 -0.00041 3.10375 D125 -3.11053 -0.00000 -0.00012 0.00002 -0.00010 -3.11063 D126 0.05970 -0.00000 -0.00011 0.00010 -0.00000 0.05970 D127 0.01644 -0.00000 -0.00031 -0.00014 -0.00044 0.01599 D128 -3.09651 -0.00001 -0.00029 -0.00006 -0.00035 -3.09686 D129 -3.12153 0.00000 -0.00013 -0.00003 -0.00016 -3.12169 D130 -1.01728 0.00000 -0.00014 -0.00002 -0.00016 -1.01744 D131 1.02380 -0.00000 -0.00015 0.00000 -0.00015 1.02365 D132 -0.26663 -0.00000 -0.00007 -0.00012 -0.00019 -0.26683 D133 2.89216 -0.00000 -0.00015 -0.00007 -0.00023 2.89194 D134 1.88339 0.00000 -0.00006 -0.00012 -0.00018 1.88321 D135 -1.24100 0.00000 -0.00014 -0.00007 -0.00021 -1.24121 D136 -2.35021 0.00000 -0.00012 -0.00009 -0.00021 -2.35042 D137 0.80859 -0.00000 -0.00020 -0.00004 -0.00024 0.80834 D138 -1.18539 0.00000 0.00036 0.00017 0.00053 -1.18486 D139 0.80361 0.00000 0.00034 0.00017 0.00052 0.80413 D140 2.96008 0.00000 0.00035 0.00017 0.00052 2.96060 D141 -1.33410 0.00000 0.00033 0.00017 0.00050 -1.33360 D142 0.88638 -0.00000 0.00039 0.00017 0.00055 0.88693 D143 2.87539 0.00000 0.00037 0.00017 0.00054 2.87592 D144 3.06127 -0.00000 -0.00014 -0.00010 -0.00024 3.06103 D145 0.91918 -0.00000 -0.00013 -0.00009 -0.00022 0.91896 D146 -1.12169 0.00000 -0.00012 -0.00007 -0.00019 -1.12188 D147 -1.04957 -0.00000 -0.00013 -0.00009 -0.00023 -1.04980 D148 3.09152 -0.00000 -0.00012 -0.00008 -0.00020 3.09132 D149 1.05065 -0.00000 -0.00011 -0.00006 -0.00017 1.05048 D150 1.02431 -0.00000 -0.00012 -0.00012 -0.00024 1.02407 D151 -1.11778 0.00000 -0.00011 -0.00011 -0.00021 -1.11799 D152 3.12454 0.00000 -0.00010 -0.00009 -0.00018 3.12436 D153 3.10647 0.00000 -0.00010 0.00001 -0.00009 3.10638 D154 -0.01829 -0.00000 -0.00018 0.00006 -0.00012 -0.01841 D155 2.91955 0.00000 0.00000 -0.00008 -0.00008 2.91947 D156 -1.19422 0.00000 0.00005 -0.00011 -0.00007 -1.19429 D157 0.84968 0.00000 0.00002 -0.00013 -0.00011 0.84957 D158 -1.23316 -0.00000 -0.00003 -0.00008 -0.00012 -1.23328 D159 0.93625 0.00000 0.00001 -0.00011 -0.00011 0.93614 D160 2.98015 -0.00000 -0.00001 -0.00013 -0.00014 2.98000 D161 0.81161 -0.00000 -0.00001 -0.00010 -0.00011 0.81151 D162 2.98103 0.00000 0.00003 -0.00013 -0.00010 2.98093 D163 -1.25826 -0.00000 0.00001 -0.00014 -0.00014 -1.25840 D164 2.58359 0.00000 0.00047 0.00052 0.00099 2.58458 D165 -0.58696 0.00000 0.00045 0.00044 0.00089 -0.58607 D166 0.41232 0.00000 0.00043 0.00054 0.00097 0.41330 D167 -2.75823 0.00000 0.00041 0.00046 0.00087 -2.75736 D168 -1.62308 0.00001 0.00050 0.00057 0.00107 -1.62201 D169 1.48955 0.00001 0.00048 0.00049 0.00097 1.49052 Item Value Threshold Converged? Maximum Force 0.000084 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.007749 0.010000 YES RMS Displacement 0.001574 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4605 -DE/DX = 0.0 ! ! R2 R(1,41) 1.0175 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0168 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5261 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5424 -DE/DX = 0.0 ! ! R6 R(2,43) 1.1104 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2116 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3549 -DE/DX = 0.0 ! ! R9 R(5,44) 0.9763 -DE/DX = 0.0 ! ! R10 R(6,7) 1.534 -DE/DX = 0.0 ! ! R11 R(6,45) 1.0951 -DE/DX = 0.0 ! ! R12 R(6,46) 1.096 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5267 -DE/DX = 0.0 ! ! R14 R(7,47) 1.1003 -DE/DX = 0.0 ! ! R15 R(7,48) 1.0929 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2289 -DE/DX = 0.0 ! ! R17 R(8,10) 1.3639 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4483 -DE/DX = 0.0 ! ! R19 R(10,49) 1.0149 -DE/DX = 0.0 ! ! R20 R(11,12) 1.5478 -DE/DX = 0.0 ! ! R21 R(11,14) 1.5531 -DE/DX = 0.0 ! ! R22 R(11,50) 1.0987 -DE/DX = 0.0 ! ! R23 R(12,13) 1.2286 -DE/DX = 0.0 ! ! R24 R(12,16) 1.3576 -DE/DX = 0.0 ! ! R25 R(14,15) 1.8579 -DE/DX = 0.0 ! ! R26 R(14,51) 1.0898 -DE/DX = 0.0 ! ! R27 R(14,52) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,31) 2.0821 -DE/DX = 0.0 ! ! R29 R(16,17) 1.452 -DE/DX = 0.0 ! ! R30 R(16,53) 1.0137 -DE/DX = 0.0 ! ! R31 R(17,18) 1.5285 -DE/DX = 0.0 ! ! R32 R(17,54) 1.0934 -DE/DX = 0.0 ! ! R33 R(17,55) 1.0944 -DE/DX = 0.0 ! ! R34 R(18,19) 1.2108 -DE/DX = 0.0 ! ! R35 R(18,20) 1.3415 -DE/DX = -0.0001 ! ! R36 R(20,56) 0.9901 -DE/DX = 0.0 ! ! R37 R(21,22) 1.4456 -DE/DX = 0.0 ! ! R38 R(21,26) 1.3516 -DE/DX = 0.0 ! ! R39 R(21,57) 1.0221 -DE/DX = 0.0 ! ! R40 R(22,23) 1.5258 -DE/DX = 0.0 ! ! R41 R(22,58) 1.0941 -DE/DX = 0.0 ! ! R42 R(22,59) 1.094 -DE/DX = 0.0 ! ! R43 R(23,24) 1.2083 -DE/DX = 0.0 ! ! R44 R(23,25) 1.3527 -DE/DX = 0.0 ! ! R45 R(25,60) 0.9763 -DE/DX = 0.0 ! ! R46 R(26,27) 1.2341 -DE/DX = 0.0 ! ! R47 R(26,28) 1.5551 -DE/DX = 0.0 ! ! R48 R(28,29) 1.4638 -DE/DX = 0.0 ! ! R49 R(28,30) 1.5252 -DE/DX = 0.0 ! ! R50 R(28,61) 1.0964 -DE/DX = 0.0 ! ! R51 R(29,39) 1.3628 -DE/DX = 0.0 ! ! R52 R(29,62) 1.0113 -DE/DX = 0.0 ! ! R53 R(30,31) 1.8483 -DE/DX = 0.0 ! ! R54 R(30,63) 1.0893 -DE/DX = 0.0 ! ! R55 R(30,64) 1.0933 -DE/DX = 0.0 ! ! R56 R(32,33) 1.531 -DE/DX = 0.0 ! ! R57 R(32,36) 1.4591 -DE/DX = 0.0 ! ! R58 R(32,37) 1.5454 -DE/DX = 0.0 ! ! R59 R(32,65) 1.0973 -DE/DX = 0.0 ! ! R60 R(33,34) 1.2113 -DE/DX = 0.0 ! ! R61 R(33,35) 1.354 -DE/DX = 0.0 ! ! R62 R(35,66) 0.9764 -DE/DX = 0.0 ! ! R63 R(36,67) 1.0189 -DE/DX = 0.0 ! ! R64 R(36,68) 1.0207 -DE/DX = 0.0 ! ! R65 R(37,38) 1.5315 -DE/DX = 0.0 ! ! R66 R(37,69) 1.0951 -DE/DX = 0.0 ! ! R67 R(37,70) 1.0959 -DE/DX = 0.0 ! ! R68 R(38,39) 1.5193 -DE/DX = 0.0 ! ! R69 R(38,71) 1.0976 -DE/DX = 0.0 ! ! R70 R(38,72) 1.0977 -DE/DX = 0.0 ! ! R71 R(39,40) 1.2352 -DE/DX = 0.0 ! ! A1 A(2,1,41) 109.6208 -DE/DX = 0.0 ! ! A2 A(2,1,42) 109.959 -DE/DX = 0.0 ! ! A3 A(41,1,42) 108.3274 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.1467 -DE/DX = 0.0 ! ! A5 A(1,2,6) 109.285 -DE/DX = 0.0 ! ! A6 A(1,2,43) 113.5792 -DE/DX = 0.0 ! ! A7 A(3,2,6) 115.1537 -DE/DX = 0.0 ! ! A8 A(3,2,43) 104.1353 -DE/DX = 0.0 ! ! A9 A(6,2,43) 107.6236 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.5456 -DE/DX = 0.0 ! ! A11 A(2,3,5) 113.3934 -DE/DX = 0.0 ! ! A12 A(4,3,5) 122.0022 -DE/DX = 0.0 ! ! A13 A(3,5,44) 105.8278 -DE/DX = 0.0 ! ! A14 A(2,6,7) 115.729 -DE/DX = 0.0 ! ! A15 A(2,6,45) 107.0853 -DE/DX = 0.0 ! ! A16 A(2,6,46) 109.1476 -DE/DX = 0.0 ! ! A17 A(7,6,45) 107.4426 -DE/DX = 0.0 ! ! A18 A(7,6,46) 110.7547 -DE/DX = 0.0 ! ! A19 A(45,6,46) 106.1786 -DE/DX = 0.0 ! ! A20 A(6,7,8) 111.2367 -DE/DX = 0.0 ! ! A21 A(6,7,47) 109.3617 -DE/DX = 0.0 ! ! A22 A(6,7,48) 111.5614 -DE/DX = 0.0 ! ! A23 A(8,7,47) 106.5756 -DE/DX = 0.0 ! ! A24 A(8,7,48) 111.0921 -DE/DX = 0.0 ! ! A25 A(47,7,48) 106.7751 -DE/DX = 0.0 ! ! A26 A(7,8,9) 122.8104 -DE/DX = 0.0 ! ! A27 A(7,8,10) 115.275 -DE/DX = 0.0 ! ! A28 A(9,8,10) 121.9134 -DE/DX = 0.0 ! ! A29 A(8,10,11) 121.9093 -DE/DX = 0.0 ! ! A30 A(8,10,49) 122.1437 -DE/DX = 0.0 ! ! A31 A(11,10,49) 114.5383 -DE/DX = 0.0 ! ! A32 A(10,11,12) 106.2284 -DE/DX = 0.0 ! ! A33 A(10,11,14) 109.9183 -DE/DX = 0.0 ! ! A34 A(10,11,50) 108.7188 -DE/DX = 0.0 ! ! A35 A(12,11,14) 113.6071 -DE/DX = 0.0 ! ! A36 A(12,11,50) 109.7536 -DE/DX = 0.0 ! ! A37 A(14,11,50) 108.5118 -DE/DX = 0.0 ! ! A38 A(11,12,13) 120.6533 -DE/DX = 0.0 ! ! A39 A(11,12,16) 115.8947 -DE/DX = 0.0 ! ! A40 A(13,12,16) 123.4294 -DE/DX = 0.0 ! ! A41 A(11,14,15) 111.2878 -DE/DX = 0.0 ! ! A42 A(11,14,51) 107.9203 -DE/DX = 0.0 ! ! A43 A(11,14,52) 110.9182 -DE/DX = 0.0 ! ! A44 A(15,14,51) 107.5162 -DE/DX = 0.0 ! ! A45 A(15,14,52) 109.2548 -DE/DX = 0.0 ! ! A46 A(51,14,52) 109.8703 -DE/DX = 0.0 ! ! A47 A(14,15,31) 103.6115 -DE/DX = 0.0 ! ! A48 A(12,16,17) 122.2561 -DE/DX = 0.0 ! ! A49 A(12,16,53) 118.0295 -DE/DX = 0.0 ! ! A50 A(17,16,53) 118.3398 -DE/DX = 0.0 ! ! A51 A(16,17,18) 114.3957 -DE/DX = 0.0 ! ! A52 A(16,17,54) 110.9275 -DE/DX = 0.0 ! ! A53 A(16,17,55) 106.7659 -DE/DX = 0.0 ! ! A54 A(18,17,54) 107.2805 -DE/DX = 0.0 ! ! A55 A(18,17,55) 108.8266 -DE/DX = 0.0 ! ! A56 A(54,17,55) 108.509 -DE/DX = 0.0 ! ! A57 A(17,18,19) 123.104 -DE/DX = 0.0 ! ! A58 A(17,18,20) 112.0548 -DE/DX = 0.0 ! ! A59 A(19,18,20) 124.8367 -DE/DX = 0.0 ! ! A60 A(18,20,56) 110.2254 -DE/DX = 0.0 ! ! A61 A(22,21,26) 121.9553 -DE/DX = 0.0 ! ! A62 A(22,21,57) 119.6292 -DE/DX = 0.0 ! ! A63 A(26,21,57) 116.7589 -DE/DX = 0.0 ! ! A64 A(21,22,23) 115.5084 -DE/DX = 0.0 ! ! A65 A(21,22,58) 110.7312 -DE/DX = 0.0 ! ! A66 A(21,22,59) 108.0483 -DE/DX = 0.0 ! ! A67 A(23,22,58) 107.1516 -DE/DX = 0.0 ! ! A68 A(23,22,59) 107.4172 -DE/DX = 0.0 ! ! A69 A(58,22,59) 107.6883 -DE/DX = 0.0 ! ! A70 A(22,23,24) 123.253 -DE/DX = 0.0 ! ! A71 A(22,23,25) 113.1933 -DE/DX = 0.0 ! ! A72 A(24,23,25) 123.5492 -DE/DX = 0.0 ! ! A73 A(23,25,60) 105.8804 -DE/DX = 0.0 ! ! A74 A(21,26,27) 123.3575 -DE/DX = 0.0 ! ! A75 A(21,26,28) 113.6224 -DE/DX = 0.0 ! ! A76 A(27,26,28) 123.0191 -DE/DX = 0.0 ! ! A77 A(26,28,29) 111.2959 -DE/DX = 0.0 ! ! A78 A(26,28,30) 109.776 -DE/DX = 0.0 ! ! A79 A(26,28,61) 107.6736 -DE/DX = 0.0 ! ! A80 A(29,28,30) 110.7674 -DE/DX = 0.0 ! ! A81 A(29,28,61) 106.7098 -DE/DX = 0.0 ! ! A82 A(30,28,61) 110.5351 -DE/DX = 0.0 ! ! A83 A(28,29,39) 123.0457 -DE/DX = 0.0 ! ! A84 A(28,29,62) 117.7421 -DE/DX = 0.0 ! ! A85 A(39,29,62) 119.2071 -DE/DX = 0.0 ! ! A86 A(28,30,31) 111.3002 -DE/DX = 0.0 ! ! A87 A(28,30,63) 109.3423 -DE/DX = 0.0 ! ! A88 A(28,30,64) 110.6829 -DE/DX = 0.0 ! ! A89 A(31,30,63) 108.8257 -DE/DX = 0.0 ! ! A90 A(31,30,64) 109.1958 -DE/DX = 0.0 ! ! A91 A(63,30,64) 107.3948 -DE/DX = 0.0 ! ! A92 A(15,31,30) 101.2926 -DE/DX = -0.0001 ! ! A93 A(33,32,36) 112.6581 -DE/DX = 0.0 ! ! A94 A(33,32,37) 109.2308 -DE/DX = 0.0 ! ! A95 A(33,32,65) 107.3409 -DE/DX = 0.0 ! ! A96 A(36,32,37) 110.4909 -DE/DX = 0.0 ! ! A97 A(36,32,65) 108.5021 -DE/DX = 0.0 ! ! A98 A(37,32,65) 108.4849 -DE/DX = 0.0 ! ! A99 A(32,33,34) 124.8331 -DE/DX = 0.0 ! ! A100 A(32,33,35) 112.1633 -DE/DX = 0.0 ! ! A101 A(34,33,35) 122.9959 -DE/DX = 0.0 ! ! A102 A(33,35,66) 106.5541 -DE/DX = 0.0 ! ! A103 A(32,36,67) 109.5277 -DE/DX = 0.0 ! ! A104 A(32,36,68) 108.1784 -DE/DX = 0.0 ! ! A105 A(67,36,68) 105.0333 -DE/DX = 0.0 ! ! A106 A(32,37,38) 111.7547 -DE/DX = 0.0 ! ! A107 A(32,37,69) 109.3738 -DE/DX = 0.0 ! ! A108 A(32,37,70) 109.3866 -DE/DX = 0.0 ! ! A109 A(38,37,69) 110.5378 -DE/DX = 0.0 ! ! A110 A(38,37,70) 108.6296 -DE/DX = 0.0 ! ! A111 A(69,37,70) 107.035 -DE/DX = 0.0 ! ! A112 A(37,38,39) 112.2233 -DE/DX = 0.0 ! ! A113 A(37,38,71) 110.8526 -DE/DX = 0.0 ! ! A114 A(37,38,72) 108.2463 -DE/DX = 0.0 ! ! A115 A(39,38,71) 110.6612 -DE/DX = 0.0 ! ! A116 A(39,38,72) 107.5997 -DE/DX = 0.0 ! ! A117 A(71,38,72) 107.034 -DE/DX = 0.0 ! ! A118 A(29,39,38) 115.9365 -DE/DX = 0.0 ! ! A119 A(29,39,40) 121.5114 -DE/DX = 0.0 ! ! A120 A(38,39,40) 122.5307 -DE/DX = 0.0 ! ! D1 D(41,1,2,3) -38.9923 -DE/DX = 0.0 ! ! D2 D(41,1,2,6) -164.3879 -DE/DX = 0.0 ! ! D3 D(41,1,2,43) 75.4335 -DE/DX = 0.0 ! ! D4 D(42,1,2,3) -157.9803 -DE/DX = 0.0 ! ! D5 D(42,1,2,6) 76.6241 -DE/DX = 0.0 ! ! D6 D(42,1,2,43) -43.5545 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 21.189 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -161.5584 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 142.9729 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) -39.7744 -DE/DX = 0.0 ! ! D11 D(43,2,3,4) -99.4345 -DE/DX = 0.0 ! ! D12 D(43,2,3,5) 77.8181 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) -163.0331 -DE/DX = 0.0 ! ! D14 D(1,2,6,45) -43.2833 -DE/DX = 0.0 ! ! D15 D(1,2,6,46) 71.2541 -DE/DX = 0.0 ! ! D16 D(3,2,6,7) 76.3448 -DE/DX = 0.0 ! ! D17 D(3,2,6,45) -163.9053 -DE/DX = 0.0 ! ! D18 D(3,2,6,46) -49.3679 -DE/DX = 0.0 ! ! D19 D(43,2,6,7) -39.2659 -DE/DX = 0.0 ! ! D20 D(43,2,6,45) 80.4839 -DE/DX = 0.0 ! ! D21 D(43,2,6,46) -164.9787 -DE/DX = 0.0 ! ! D22 D(2,3,5,44) -177.3118 -DE/DX = 0.0 ! ! D23 D(4,3,5,44) 0.0198 -DE/DX = 0.0 ! ! D24 D(2,6,7,8) 164.8195 -DE/DX = 0.0 ! ! D25 D(2,6,7,47) 47.3697 -DE/DX = 0.0 ! ! D26 D(2,6,7,48) -70.5212 -DE/DX = 0.0 ! ! D27 D(45,6,7,8) 45.2648 -DE/DX = 0.0 ! ! D28 D(45,6,7,47) -72.185 -DE/DX = 0.0 ! ! D29 D(45,6,7,48) 169.924 -DE/DX = 0.0 ! ! D30 D(46,6,7,8) -70.2916 -DE/DX = 0.0 ! ! D31 D(46,6,7,47) 172.2586 -DE/DX = 0.0 ! ! D32 D(46,6,7,48) 54.3676 -DE/DX = 0.0 ! ! D33 D(6,7,8,9) -41.3746 -DE/DX = 0.0 ! ! D34 D(6,7,8,10) 139.0249 -DE/DX = 0.0 ! ! D35 D(47,7,8,9) 77.7543 -DE/DX = 0.0 ! ! D36 D(47,7,8,10) -101.8463 -DE/DX = 0.0 ! ! D37 D(48,7,8,9) -166.2975 -DE/DX = 0.0 ! ! D38 D(48,7,8,10) 14.1019 -DE/DX = 0.0 ! ! D39 D(7,8,10,11) 172.3675 -DE/DX = 0.0 ! ! D40 D(7,8,10,49) 6.6575 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) -7.237 -DE/DX = 0.0 ! ! D42 D(9,8,10,49) -172.947 -DE/DX = 0.0 ! ! D43 D(8,10,11,12) -158.7785 -DE/DX = 0.0 ! ! D44 D(8,10,11,14) 77.9171 -DE/DX = 0.0 ! ! D45 D(8,10,11,50) -40.7256 -DE/DX = 0.0 ! ! D46 D(49,10,11,12) 7.9395 -DE/DX = 0.0 ! ! D47 D(49,10,11,14) -115.3649 -DE/DX = 0.0 ! ! D48 D(49,10,11,50) 125.9924 -DE/DX = 0.0 ! ! D49 D(10,11,12,13) -7.3282 -DE/DX = 0.0 ! ! D50 D(10,11,12,16) 171.0018 -DE/DX = 0.0 ! ! D51 D(14,11,12,13) 113.6311 -DE/DX = 0.0 ! ! D52 D(14,11,12,16) -68.0389 -DE/DX = 0.0 ! ! D53 D(50,11,12,13) -124.6936 -DE/DX = 0.0 ! ! D54 D(50,11,12,16) 53.6364 -DE/DX = 0.0 ! ! D55 D(10,11,14,15) -157.1469 -DE/DX = 0.0 ! ! D56 D(10,11,14,51) -39.4052 -DE/DX = 0.0 ! ! D57 D(10,11,14,52) 80.9948 -DE/DX = 0.0 ! ! D58 D(12,11,14,15) 83.9873 -DE/DX = 0.0 ! ! D59 D(12,11,14,51) -158.271 -DE/DX = 0.0 ! ! D60 D(12,11,14,52) -37.871 -DE/DX = 0.0 ! ! D61 D(50,11,14,15) -38.377 -DE/DX = 0.0 ! ! D62 D(50,11,14,51) 79.3648 -DE/DX = 0.0 ! ! D63 D(50,11,14,52) -160.2353 -DE/DX = 0.0 ! ! D64 D(11,12,16,17) 175.9533 -DE/DX = 0.0 ! ! D65 D(11,12,16,53) 9.5683 -DE/DX = 0.0 ! ! D66 D(13,12,16,17) -5.7682 -DE/DX = 0.0 ! ! D67 D(13,12,16,53) -172.1531 -DE/DX = 0.0 ! ! D68 D(11,14,15,31) -158.9876 -DE/DX = 0.0 ! ! D69 D(51,14,15,31) 83.0264 -DE/DX = 0.0 ! ! D70 D(52,14,15,31) -36.1685 -DE/DX = 0.0 ! ! D71 D(14,15,31,30) 81.59 -DE/DX = 0.0 ! ! D72 D(12,16,17,18) -110.64 -DE/DX = 0.0 ! ! D73 D(12,16,17,54) 127.8503 -DE/DX = 0.0 ! ! D74 D(12,16,17,55) 9.8048 -DE/DX = 0.0 ! ! D75 D(53,16,17,18) 55.7047 -DE/DX = 0.0 ! ! D76 D(53,16,17,54) -65.8051 -DE/DX = 0.0 ! ! D77 D(53,16,17,55) 176.1495 -DE/DX = 0.0 ! ! D78 D(16,17,18,19) -141.6587 -DE/DX = 0.0 ! ! D79 D(16,17,18,20) 39.0749 -DE/DX = 0.0 ! ! D80 D(54,17,18,19) -18.1657 -DE/DX = 0.0 ! ! D81 D(54,17,18,20) 162.5679 -DE/DX = 0.0 ! ! D82 D(55,17,18,19) 99.0484 -DE/DX = 0.0 ! ! D83 D(55,17,18,20) -80.218 -DE/DX = 0.0 ! ! D84 D(17,18,20,56) -173.9456 -DE/DX = 0.0 ! ! D85 D(19,18,20,56) 6.8031 -DE/DX = 0.0 ! ! D86 D(26,21,22,23) 99.5477 -DE/DX = 0.0 ! ! D87 D(26,21,22,58) -138.4487 -DE/DX = 0.0 ! ! D88 D(26,21,22,59) -20.7373 -DE/DX = 0.0 ! ! D89 D(57,21,22,23) -65.3043 -DE/DX = 0.0 ! ! D90 D(57,21,22,58) 56.6993 -DE/DX = 0.0 ! ! D91 D(57,21,22,59) 174.4107 -DE/DX = 0.0 ! ! D92 D(22,21,26,27) 8.6364 -DE/DX = 0.0 ! ! D93 D(22,21,26,28) -171.7195 -DE/DX = 0.0 ! ! D94 D(57,21,26,27) 173.8992 -DE/DX = 0.0 ! ! D95 D(57,21,26,28) -6.4567 -DE/DX = 0.0 ! ! D96 D(21,22,23,24) 167.8408 -DE/DX = 0.0 ! ! D97 D(21,22,23,25) -12.9076 -DE/DX = 0.0 ! ! D98 D(58,22,23,24) 43.9416 -DE/DX = 0.0 ! ! D99 D(58,22,23,25) -136.8068 -DE/DX = 0.0 ! ! D100 D(59,22,23,24) -71.531 -DE/DX = 0.0 ! ! D101 D(59,22,23,25) 107.7206 -DE/DX = 0.0 ! ! D102 D(22,23,25,60) -178.7869 -DE/DX = 0.0 ! ! D103 D(24,23,25,60) 0.4622 -DE/DX = 0.0 ! ! D104 D(21,26,28,29) 66.9342 -DE/DX = 0.0 ! ! D105 D(21,26,28,30) -170.0709 -DE/DX = 0.0 ! ! D106 D(21,26,28,61) -49.6868 -DE/DX = 0.0 ! ! D107 D(27,26,28,29) -113.4203 -DE/DX = 0.0 ! ! D108 D(27,26,28,30) 9.5746 -DE/DX = 0.0 ! ! D109 D(27,26,28,61) 129.9587 -DE/DX = 0.0 ! ! D110 D(26,28,29,39) -81.4382 -DE/DX = 0.0 ! ! D111 D(26,28,29,62) 99.3879 -DE/DX = 0.0 ! ! D112 D(30,28,29,39) 156.137 -DE/DX = 0.0 ! ! D113 D(30,28,29,62) -23.0368 -DE/DX = 0.0 ! ! D114 D(61,28,29,39) 35.7701 -DE/DX = 0.0 ! ! D115 D(61,28,29,62) -143.4037 -DE/DX = 0.0 ! ! D116 D(26,28,30,31) 174.8592 -DE/DX = 0.0 ! ! D117 D(26,28,30,63) 54.599 -DE/DX = 0.0 ! ! D118 D(26,28,30,64) -63.5123 -DE/DX = 0.0 ! ! D119 D(29,28,30,31) -61.8348 -DE/DX = 0.0 ! ! D120 D(29,28,30,63) 177.905 -DE/DX = 0.0 ! ! D121 D(29,28,30,64) 59.7937 -DE/DX = 0.0 ! ! D122 D(61,28,30,31) 56.2266 -DE/DX = 0.0 ! ! D123 D(61,28,30,63) -64.0336 -DE/DX = 0.0 ! ! D124 D(61,28,30,64) 177.855 -DE/DX = 0.0 ! ! D125 D(28,29,39,38) -178.2204 -DE/DX = 0.0 ! ! D126 D(28,29,39,40) 3.4206 -DE/DX = 0.0 ! ! D127 D(62,29,39,38) 0.9419 -DE/DX = 0.0 ! ! D128 D(62,29,39,40) -177.4171 -DE/DX = 0.0 ! ! D129 D(28,30,31,15) -178.8508 -DE/DX = 0.0 ! ! D130 D(63,30,31,15) -58.2861 -DE/DX = 0.0 ! ! D131 D(64,30,31,15) 58.6593 -DE/DX = 0.0 ! ! D132 D(36,32,33,34) -15.2769 -DE/DX = 0.0 ! ! D133 D(36,32,33,35) 165.7087 -DE/DX = 0.0 ! ! D134 D(37,32,33,34) 107.9102 -DE/DX = 0.0 ! ! D135 D(37,32,33,35) -71.1041 -DE/DX = 0.0 ! ! D136 D(65,32,33,34) -134.6571 -DE/DX = 0.0 ! ! D137 D(65,32,33,35) 46.3286 -DE/DX = 0.0 ! ! D138 D(33,32,36,67) -67.9181 -DE/DX = 0.0 ! ! D139 D(33,32,36,68) 46.0437 -DE/DX = 0.0 ! ! D140 D(37,32,36,67) 169.6001 -DE/DX = 0.0 ! ! D141 D(37,32,36,68) -76.4381 -DE/DX = 0.0 ! ! D142 D(65,32,36,67) 50.7857 -DE/DX = 0.0 ! ! D143 D(65,32,36,68) 164.7475 -DE/DX = 0.0 ! ! D144 D(33,32,37,38) 175.3979 -DE/DX = 0.0 ! ! D145 D(33,32,37,69) 52.6649 -DE/DX = 0.0 ! ! D146 D(33,32,37,70) -64.268 -DE/DX = 0.0 ! ! D147 D(36,32,37,38) -60.1361 -DE/DX = 0.0 ! ! D148 D(36,32,37,69) 177.131 -DE/DX = 0.0 ! ! D149 D(36,32,37,70) 60.1981 -DE/DX = 0.0 ! ! D150 D(65,32,37,38) 58.6888 -DE/DX = 0.0 ! ! D151 D(65,32,37,69) -64.0442 -DE/DX = 0.0 ! ! D152 D(65,32,37,70) 179.0229 -DE/DX = 0.0 ! ! D153 D(32,33,35,66) 177.9875 -DE/DX = 0.0 ! ! D154 D(34,33,35,66) -1.0478 -DE/DX = 0.0 ! ! D155 D(32,37,38,39) 167.2779 -DE/DX = 0.0 ! ! D156 D(32,37,38,71) -68.4238 -DE/DX = 0.0 ! ! D157 D(32,37,38,72) 48.6828 -DE/DX = 0.0 ! ! D158 D(69,37,38,39) -70.6551 -DE/DX = 0.0 ! ! D159 D(69,37,38,71) 53.6431 -DE/DX = 0.0 ! ! D160 D(69,37,38,72) 170.7498 -DE/DX = 0.0 ! ! D161 D(70,37,38,39) 46.502 -DE/DX = 0.0 ! ! D162 D(70,37,38,71) 170.8003 -DE/DX = 0.0 ! ! D163 D(70,37,38,72) -72.0931 -DE/DX = 0.0 ! ! D164 D(37,38,39,29) 148.0288 -DE/DX = 0.0 ! ! D165 D(37,38,39,40) -33.6306 -DE/DX = 0.0 ! ! D166 D(71,38,39,29) 23.6244 -DE/DX = 0.0 ! ! D167 D(71,38,39,40) -158.035 -DE/DX = 0.0 ! ! D168 D(72,38,39,29) -92.9954 -DE/DX = 0.0 ! ! D169 D(72,38,39,40) 85.3452 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.053773 3.847851 0.835275 2 6 0 -8.815237 2.408414 0.770294 3 6 0 -9.208227 1.825627 2.124886 4 8 0 -9.954780 2.362962 2.913543 5 8 0 -8.684291 0.597463 2.354541 6 6 0 -7.354687 2.152758 0.345415 7 6 0 -7.046169 0.737666 -0.160095 8 6 0 -5.707020 0.691513 -0.891694 9 8 0 -5.342420 1.570489 -1.669358 10 7 0 -4.937785 -0.403891 -0.629745 11 6 0 -3.719048 -0.676594 -1.363116 12 6 0 -3.441169 -2.189672 -1.192904 13 8 0 -4.120286 -2.868986 -0.426828 14 6 0 -2.571848 0.229328 -0.838422 15 16 0 -1.238485 0.436883 -2.115501 16 7 0 -2.443185 -2.699083 -1.959394 17 6 0 -2.009042 -4.080214 -1.848739 18 6 0 -0.615013 -4.257547 -1.247522 19 8 0 0.172625 -5.090067 -1.638152 20 8 0 -0.387607 -3.400030 -0.241254 21 7 0 3.598008 -1.763388 2.068203 22 6 0 4.227517 -2.939795 2.624481 23 6 0 5.605680 -3.275479 2.062435 24 8 0 6.345715 -4.088466 2.563929 25 8 0 5.906143 -2.583445 0.939693 26 6 0 2.653946 -1.845285 1.104487 27 8 0 2.148860 -2.910008 0.738075 28 6 0 2.255335 -0.467317 0.503952 29 7 0 3.363899 0.127055 -0.244691 30 6 0 1.026747 -0.627946 -0.385432 31 16 0 0.424090 1.007769 -0.999716 32 6 0 7.291567 3.112710 -0.823049 33 6 0 7.774616 4.472243 -0.310921 34 8 0 8.765736 4.645124 0.363701 35 8 0 6.949553 5.479985 -0.680972 36 7 0 8.316959 2.079093 -0.726695 37 6 0 6.026405 2.694242 -0.040482 38 6 0 5.427514 1.393386 -0.583371 39 6 0 4.383032 0.807507 0.351606 40 8 0 4.459960 0.908595 1.580284 41 1 0 -9.910712 4.029153 1.353142 42 1 0 -9.161458 4.224521 -0.103005 43 1 0 -9.472865 1.881387 0.047248 44 1 0 -9.037055 0.315045 3.220010 45 1 0 -7.130225 2.848728 -0.469733 46 1 0 -6.687243 2.424285 1.171308 47 1 0 -7.812787 0.435571 -0.889271 48 1 0 -7.076613 0.005847 0.651086 49 1 0 -5.276968 -1.181055 -0.072030 50 1 0 -3.887240 -0.447013 -2.424309 51 1 0 -2.989080 1.215635 -0.636567 52 1 0 -2.135244 -0.183388 0.074774 53 1 0 -1.856130 -2.049610 -2.470372 54 1 0 -2.005173 -4.567971 -2.827283 55 1 0 -2.736788 -4.589654 -1.209481 56 1 0 0.551870 -3.470855 0.063107 57 1 0 4.016164 -0.844176 2.225837 58 1 0 4.335743 -2.844923 3.709096 59 1 0 3.576512 -3.797026 2.429111 60 1 0 6.790662 -2.891719 0.664541 61 1 0 2.039849 0.209841 1.338844 62 1 0 3.356240 0.032507 -1.251547 63 1 0 0.229639 -1.105265 0.183189 64 1 0 1.250066 -1.272647 -1.239672 65 1 0 7.021726 3.238142 -1.879269 66 1 0 7.313404 6.296126 -0.287502 67 1 0 9.070687 2.285055 -1.380675 68 1 0 8.744734 2.140132 0.198050 69 1 0 5.289420 3.503182 -0.081997 70 1 0 6.283247 2.547767 1.014789 71 1 0 5.008070 1.545034 -1.586215 72 1 0 6.235969 0.657229 -0.680890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0911709 0.0258002 0.0222928 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.91399 -88.91147 -19.21580 -19.21240 -19.20656 Alpha occ. eigenvalues -- -19.18524 -19.15616 -19.15390 -19.15224 -19.14748 Alpha occ. eigenvalues -- -19.14457 -19.13541 -19.13497 -19.11231 -14.39514 Alpha occ. eigenvalues -- -14.38237 -14.37855 -14.36063 -14.33467 -14.31354 Alpha occ. eigenvalues -- -10.33854 -10.33173 -10.32632 -10.31992 -10.31918 Alpha occ. eigenvalues -- -10.31689 -10.30714 -10.28652 -10.27239 -10.25614 Alpha occ. eigenvalues -- -10.25368 -10.24689 -10.24222 -10.23933 -10.23529 Alpha occ. eigenvalues -- -10.23442 -10.21360 -10.20795 -10.19365 -10.18831 Alpha occ. eigenvalues -- -7.97494 -7.97278 -5.94058 -5.93840 -5.93627 Alpha occ. eigenvalues -- -5.93392 -5.92889 -5.92690 -1.12280 -1.12028 Alpha occ. eigenvalues -- -1.11459 -1.09735 -1.06906 -1.05998 -1.05567 Alpha occ. eigenvalues -- -1.03206 -1.03118 -1.03100 -1.02313 -1.01005 Alpha occ. eigenvalues -- -0.95850 -0.94770 -0.94081 -0.92727 -0.91041 Alpha occ. eigenvalues -- -0.89126 -0.84527 -0.81765 -0.80103 -0.78865 Alpha occ. eigenvalues -- -0.77708 -0.76327 -0.74493 -0.73377 -0.71758 Alpha occ. eigenvalues -- -0.69610 -0.66603 -0.65672 -0.64336 -0.63446 Alpha occ. eigenvalues -- -0.62028 -0.61676 -0.60920 -0.60535 -0.60216 Alpha occ. eigenvalues -- -0.59690 -0.58753 -0.58330 -0.56199 -0.54880 Alpha occ. eigenvalues -- -0.53691 -0.52638 -0.52226 -0.51850 -0.51216 Alpha occ. eigenvalues -- -0.50594 -0.50142 -0.49881 -0.49645 -0.49423 Alpha occ. eigenvalues -- -0.49010 -0.48343 -0.48014 -0.47903 -0.47503 Alpha occ. eigenvalues -- -0.47003 -0.46802 -0.46594 -0.46291 -0.45980 Alpha occ. eigenvalues -- -0.45588 -0.45021 -0.44532 -0.44420 -0.44121 Alpha occ. eigenvalues -- -0.43757 -0.43319 -0.43207 -0.42962 -0.42479 Alpha occ. eigenvalues -- -0.41608 -0.41425 -0.41273 -0.41031 -0.40757 Alpha occ. eigenvalues -- -0.40517 -0.40412 -0.40297 -0.40096 -0.39081 Alpha occ. eigenvalues -- -0.38665 -0.38011 -0.37826 -0.37546 -0.36756 Alpha occ. eigenvalues -- -0.36451 -0.36062 -0.36000 -0.35173 -0.34230 Alpha occ. eigenvalues -- -0.33782 -0.33368 -0.33304 -0.32582 -0.31427 Alpha occ. eigenvalues -- -0.30998 -0.30903 -0.29478 -0.29106 -0.28350 Alpha occ. eigenvalues -- -0.28194 -0.27948 -0.27610 -0.27235 -0.26796 Alpha occ. eigenvalues -- -0.26401 -0.26018 -0.25591 -0.25113 -0.24844 Alpha occ. eigenvalues -- -0.23769 Alpha virt. eigenvalues -- -0.04874 -0.01555 -0.00867 -0.00486 -0.00053 Alpha virt. eigenvalues -- 0.00170 0.00416 0.01055 0.02186 0.02303 Alpha virt. eigenvalues -- 0.03607 0.05475 0.05945 0.06022 0.06687 Alpha virt. eigenvalues -- 0.07293 0.07743 0.09260 0.09499 0.10188 Alpha virt. eigenvalues -- 0.10466 0.11115 0.11730 0.12114 0.12447 Alpha virt. eigenvalues -- 0.12755 0.13402 0.13536 0.14041 0.14226 Alpha virt. eigenvalues -- 0.14551 0.14810 0.14928 0.15521 0.15559 Alpha virt. eigenvalues -- 0.16091 0.16278 0.16666 0.16767 0.17233 Alpha virt. eigenvalues -- 0.17367 0.17798 0.18201 0.18946 0.19363 Alpha virt. eigenvalues -- 0.19841 0.20200 0.20819 0.21179 0.21575 Alpha virt. eigenvalues -- 0.21696 0.22023 0.22542 0.23200 0.23401 Alpha virt. eigenvalues -- 0.23578 0.24297 0.24321 0.24818 0.25886 Alpha virt. eigenvalues -- 0.26612 0.28128 0.28269 0.29292 0.30275 Alpha virt. eigenvalues -- 0.31142 0.31996 0.32115 0.32605 0.33122 Alpha virt. eigenvalues -- 0.33748 0.34666 0.35430 0.35994 0.36326 Alpha virt. eigenvalues -- 0.36418 0.36514 0.36727 0.37216 0.38121 Alpha virt. eigenvalues -- 0.39124 0.40170 0.40718 0.42490 0.43084 Alpha virt. eigenvalues -- 0.44859 0.46531 0.47766 0.48776 0.49101 Alpha virt. eigenvalues -- 0.49967 0.50945 0.51708 0.51869 0.52029 Alpha virt. eigenvalues -- 0.52160 0.52426 0.52824 0.53236 0.53490 Alpha virt. eigenvalues -- 0.54148 0.54263 0.54662 0.54839 0.55567 Alpha virt. eigenvalues -- 0.55983 0.56665 0.57100 0.58007 0.58185 Alpha virt. eigenvalues -- 0.58430 0.59055 0.59364 0.59592 0.60167 Alpha virt. eigenvalues -- 0.60693 0.60991 0.62668 0.63081 0.63149 Alpha virt. eigenvalues -- 0.63325 0.64119 0.64225 0.64682 0.65185 Alpha virt. eigenvalues -- 0.65472 0.65757 0.65884 0.66301 0.67135 Alpha virt. eigenvalues -- 0.67372 0.67996 0.68468 0.69157 0.69429 Alpha virt. eigenvalues -- 0.70163 0.70713 0.71381 0.71533 0.71608 Alpha virt. eigenvalues -- 0.72217 0.72960 0.73346 0.73656 0.74726 Alpha virt. eigenvalues -- 0.75073 0.75253 0.75469 0.76267 0.77090 Alpha virt. eigenvalues -- 0.77255 0.77544 0.77634 0.78528 0.79726 Alpha virt. eigenvalues -- 0.80087 0.80538 0.80652 0.81170 0.81665 Alpha virt. eigenvalues -- 0.82460 0.82623 0.82844 0.83313 0.83390 Alpha virt. eigenvalues -- 0.83998 0.84241 0.84695 0.84748 0.84868 Alpha virt. eigenvalues -- 0.85180 0.85628 0.85835 0.85942 0.86382 Alpha virt. eigenvalues -- 0.86769 0.86995 0.87418 0.87776 0.87902 Alpha virt. eigenvalues -- 0.88498 0.88835 0.89249 0.89610 0.89800 Alpha virt. eigenvalues -- 0.90399 0.90488 0.90811 0.91164 0.91527 Alpha virt. eigenvalues -- 0.91568 0.91608 0.92264 0.92878 0.92985 Alpha virt. eigenvalues -- 0.93278 0.93628 0.93942 0.94512 0.94972 Alpha virt. eigenvalues -- 0.95328 0.95478 0.95647 0.96333 0.96550 Alpha virt. eigenvalues -- 0.97052 0.97487 0.98312 0.99000 0.99410 Alpha virt. eigenvalues -- 0.99970 1.00574 1.01205 1.02052 1.02551 Alpha virt. eigenvalues -- 1.02666 1.03111 1.04127 1.04915 1.06005 Alpha virt. eigenvalues -- 1.06665 1.06844 1.07181 1.07339 1.07931 Alpha virt. eigenvalues -- 1.08292 1.08928 1.09293 1.10276 1.11277 Alpha virt. eigenvalues -- 1.11808 1.12810 1.13993 1.14227 1.14673 Alpha virt. eigenvalues -- 1.15731 1.16242 1.17312 1.17979 1.18247 Alpha virt. eigenvalues -- 1.19198 1.19824 1.20425 1.22120 1.23378 Alpha virt. eigenvalues -- 1.24627 1.25010 1.26426 1.27715 1.28204 Alpha virt. eigenvalues -- 1.29328 1.29457 1.30304 1.30677 1.32058 Alpha virt. eigenvalues -- 1.33754 1.34171 1.35443 1.36505 1.36565 Alpha virt. eigenvalues -- 1.37258 1.38114 1.38761 1.38987 1.39664 Alpha virt. eigenvalues -- 1.39838 1.40418 1.42853 1.43818 1.44130 Alpha virt. eigenvalues -- 1.44413 1.45371 1.46417 1.47080 1.47801 Alpha virt. eigenvalues -- 1.48354 1.49987 1.50176 1.50829 1.51791 Alpha virt. eigenvalues -- 1.52557 1.54158 1.55551 1.56093 1.57886 Alpha virt. eigenvalues -- 1.58528 1.59293 1.60017 1.63557 1.63635 Alpha virt. eigenvalues -- 1.64439 1.65243 1.65598 1.65780 1.67466 Alpha virt. eigenvalues -- 1.67566 1.67977 1.68597 1.69422 1.69847 Alpha virt. eigenvalues -- 1.70399 1.71859 1.72178 1.73077 1.73531 Alpha virt. eigenvalues -- 1.74005 1.74426 1.74828 1.75600 1.75749 Alpha virt. eigenvalues -- 1.76446 1.76930 1.77303 1.78196 1.78354 Alpha virt. eigenvalues -- 1.78538 1.79311 1.79723 1.79862 1.80548 Alpha virt. eigenvalues -- 1.80716 1.81080 1.81257 1.81667 1.81956 Alpha virt. eigenvalues -- 1.82323 1.82740 1.82895 1.83647 1.83895 Alpha virt. eigenvalues -- 1.84081 1.85075 1.86196 1.86470 1.86922 Alpha virt. eigenvalues -- 1.87537 1.88554 1.88928 1.89556 1.90855 Alpha virt. eigenvalues -- 1.91249 1.91630 1.92435 1.93391 1.93556 Alpha virt. eigenvalues -- 1.94050 1.94131 1.95332 1.95604 1.96409 Alpha virt. eigenvalues -- 1.96861 1.96894 1.97596 1.98317 1.98563 Alpha virt. eigenvalues -- 1.99614 1.99771 2.00197 2.01315 2.01542 Alpha virt. eigenvalues -- 2.02147 2.03036 2.03655 2.03969 2.04643 Alpha virt. eigenvalues -- 2.05381 2.06021 2.06549 2.07126 2.08159 Alpha virt. eigenvalues -- 2.08404 2.09702 2.10204 2.10541 2.11992 Alpha virt. eigenvalues -- 2.14189 2.14928 2.15726 2.15776 2.17108 Alpha virt. eigenvalues -- 2.19129 2.20456 2.20742 2.22106 2.23276 Alpha virt. eigenvalues -- 2.25442 2.26291 2.27950 2.29709 2.30545 Alpha virt. eigenvalues -- 2.31082 2.31349 2.32272 2.33073 2.33272 Alpha virt. eigenvalues -- 2.34296 2.34578 2.35025 2.35571 2.36378 Alpha virt. eigenvalues -- 2.37478 2.37742 2.38471 2.38902 2.39326 Alpha virt. eigenvalues -- 2.40578 2.41389 2.41715 2.42847 2.44116 Alpha virt. eigenvalues -- 2.44465 2.45078 2.46561 2.47185 2.48514 Alpha virt. eigenvalues -- 2.49093 2.50401 2.51066 2.52323 2.53429 Alpha virt. eigenvalues -- 2.54911 2.55990 2.57543 2.58559 2.59928 Alpha virt. eigenvalues -- 2.61270 2.61548 2.61563 2.63034 2.63720 Alpha virt. eigenvalues -- 2.63946 2.64331 2.65867 2.67449 2.67717 Alpha virt. eigenvalues -- 2.69072 2.69671 2.70020 2.72220 2.72644 Alpha virt. eigenvalues -- 2.73977 2.74804 2.75945 2.76235 2.78909 Alpha virt. eigenvalues -- 2.80560 2.80920 2.82225 2.86302 2.86860 Alpha virt. eigenvalues -- 2.88339 2.88982 2.89720 2.92828 2.93559 Alpha virt. eigenvalues -- 2.95586 2.96595 2.97683 2.98283 2.98934 Alpha virt. eigenvalues -- 2.99720 3.00606 3.00903 3.07906 3.08910 Alpha virt. eigenvalues -- 3.09065 3.10465 3.11791 3.13036 3.14891 Alpha virt. eigenvalues -- 3.19048 3.73769 3.76784 3.78396 3.82045 Alpha virt. eigenvalues -- 3.87688 3.87853 3.91046 3.93307 3.96955 Alpha virt. eigenvalues -- 4.00077 4.02572 4.03219 4.06551 4.07596 Alpha virt. eigenvalues -- 4.10924 4.11487 4.13159 4.13904 4.15029 Alpha virt. eigenvalues -- 4.16434 4.18380 4.22277 4.22892 4.24824 Alpha virt. eigenvalues -- 4.26442 4.28443 4.29008 4.31051 4.38026 Alpha virt. eigenvalues -- 4.43336 4.46529 4.47218 4.51384 4.52302 Alpha virt. eigenvalues -- 4.52668 4.54906 4.59622 4.60118 4.62746 Alpha virt. eigenvalues -- 4.63616 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.726073 2 C -0.061828 3 C 0.594183 4 O -0.466186 5 O -0.565761 6 C -0.247409 7 C -0.377929 8 C 0.616352 9 O -0.533465 10 N -0.620535 11 C -0.053879 12 C 0.610302 13 O -0.524196 14 C -0.421290 15 S 0.000706 16 N -0.595304 17 C -0.218718 18 C 0.562273 19 O -0.458463 20 O -0.595377 21 N -0.596589 22 C -0.237859 23 C 0.582735 24 O -0.448422 25 O -0.558419 26 C 0.639461 27 O -0.545869 28 C -0.070883 29 N -0.598518 30 C -0.465824 31 S 0.034478 32 C -0.065495 33 C 0.553192 34 O -0.461058 35 O -0.562426 36 N -0.700595 37 C -0.269551 38 C -0.370410 39 C 0.644017 40 O -0.549175 41 H 0.320476 42 H 0.301107 43 H 0.144049 44 H 0.412547 45 H 0.176241 46 H 0.155344 47 H 0.163136 48 H 0.168805 49 H 0.356537 50 H 0.193480 51 H 0.229475 52 H 0.192495 53 H 0.352932 54 H 0.185227 55 H 0.222380 56 H 0.457210 57 H 0.387858 58 H 0.199957 59 H 0.229660 60 H 0.417046 61 H 0.203451 62 H 0.345503 63 H 0.221251 64 H 0.192213 65 H 0.161227 66 H 0.413637 67 H 0.309505 68 H 0.315117 69 H 0.168074 70 H 0.176676 71 H 0.145914 72 H 0.211276 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.104491 2 C 0.082221 3 C 0.594183 4 O -0.466186 5 O -0.153214 6 C 0.084176 7 C -0.045987 8 C 0.616352 9 O -0.533465 10 N -0.263998 11 C 0.139600 12 C 0.610302 13 O -0.524196 14 C 0.000681 15 S 0.000706 16 N -0.242372 17 C 0.188889 18 C 0.562273 19 O -0.458463 20 O -0.138167 21 N -0.208731 22 C 0.191758 23 C 0.582735 24 O -0.448422 25 O -0.141374 26 C 0.639461 27 O -0.545869 28 C 0.132567 29 N -0.253014 30 C -0.052359 31 S 0.034478 32 C 0.095731 33 C 0.553192 34 O -0.461058 35 O -0.148789 36 N -0.075973 37 C 0.075200 38 C -0.013220 39 C 0.644017 40 O -0.549175 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 45793.4336 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7578 Y= 1.9116 Z= -2.0387 Tot= 3.9263 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C20H32N6O12S2\MILO\27-Sep-2006 \0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_glutathione_oxidized_3427\\0, 1\N,5.1629520815,-2.2879256513,8.0983808353\C,5.3767350384,-1.04922440 99,7.3547309313\C,4.9406026739,0.0997363518,8.259539299\O,4.8541953289 ,0.0294185996,9.4660385363\O,4.7067769334,1.253559626,7.5889774859\C,4 .6409481948,-1.1338593027,6.0017546515\C,5.078664434,-0.1159729256,4.9 408499582\C,4.5768438697,-0.5118108134,3.5544242139\O,4.5943860212,-1. 6706465191,3.1456645978\N,4.1109953519,0.5159862512,2.7883514427\C,3.7 52973386,0.3325759201,1.397057123\C,3.805703293,1.7367435619,0.7481134 906\O,3.977515167,2.7392692092,1.4372885874\C,2.3608424668,-0.34821046 32,1.2942635934\S,2.1500587328,-1.2094477148,-0.3384352941\N,3.6873205 173,1.7698676439,-0.6038720795\C,3.63193914,3.0162700327,-1.3466112479 \C,2.2714467509,3.3167362102,-1.9751066509\O,2.1450425652,3.8219105181 ,-3.0682101871\O,1.2566375832,2.9703421541,-1.1690059481\N,-3.52627084 45,2.1699724226,-1.7858610883\C,-4.0581292277,3.4113288606,-2.30143677 96\C,-4.6268767623,3.3454079891,-3.7156837965\O,-5.292205897,4.2279651 742,-4.2040763589\O,-4.2972685118,2.208302727,-4.3699675194\C,-2.20124 99885,1.9034745584,-1.7887644032\O,-1.3415239297,2.7397014728,-2.07962 78849\C,-1.8586283344,0.4422598411,-1.3815907665\N,-2.3352347861,-0.51 40603372,-2.3820690677\C,-0.3539193357,0.3035638053,-1.1745946765\S,0. 0846284362,-1.3765092639,-0.5412426131\C,-5.5588040285,-3.7811578889,- 4.2820405544\C,-6.5663875898,-4.815430825,-3.7731235806\O,-7.763354967 6,-4.7610545119,-3.950982529\O,-5.9696260893,-5.8072690647,-3.07073924 31\N,-6.1212944665,-2.90349657,-5.3030166278\C,-5.0316675352,-2.953721 7021,-3.0880388881\C,-3.9338623156,-1.9753252605,-3.5160451205\C,-3.62 50315666,-0.9505843453,-2.4376635804\O,-4.4893714149,-0.5096327809,-1. 6732908197\H,5.4157997728,-2.1486506366,9.0741227064\H,5.7494478554,-3 .0264940348,7.7183990558\H,6.4459693485,-0.8370007533,7.1432434871\H,4 .4808332573,1.9160412076,8.2696427107\H,4.8290042019,-2.1331498002,5.5 952119752\H,3.5604937413,-1.0732850038,6.1757009678\H,6.1773386109,-0. 0981937306,4.8837498151\H,4.7598510485,0.8967455815,5.2001985464\H,4.1 906237774,1.4851814468,3.0788594291\H,4.4975704694,-0.3229385936,0.924 8251619\H,2.2996496669,-1.1059484839,2.0751080998\H,1.5584265665,0.382 9534209,1.4223718612\H,3.4273285893,0.913788128,-1.0804014788\H,4.3707 946388,3.0238003589,-2.1525313177\H,3.8792832197,3.8154971582,-0.64102 65117\H,0.3923376668,3.0851211387,-1.6381319366\H,-4.1541780143,1.3800 848325,-1.6231840809\H,-4.8519765821,3.7920211055,-1.6518334572\H,-3.2 507560712,4.1495278787,-2.3072551269\H,-4.694513299,2.2865316218,-5.25 83327884\H,-2.3966932934,0.2207930807,-0.4523642346\H,-1.6646304098,-0 .8697524741,-3.0502971065\H,-0.0185202553,1.049160773,-0.4547776522\H, 0.1829355319,0.4868331673,-2.109173034\H,-4.7179282248,-4.3324450915,- 4.7215376288\H,-6.6834028945,-6.3969133517,-2.7606837038\H,-6.30513295 22,-3.4398959467,-6.1495950568\H,-7.0387668598,-2.5904017957,-4.983506 81\H,-4.6609914098,-3.631473188,-2.3118255872\H,-5.8573582486,-2.38288 79437,-2.6482634184\H,-3.0239142069,-2.5136543562,-3.810702705\H,-4.28 56726101,-1.4298183745,-4.4013066017\\Version=IA64L-G03RevC.02\State=1 -A\HF=-2809.0885781\RMSD=8.903e-09\RMSF=1.471e-05\Dipole=-0.4632718,-1 .1187966,-0.959105\PG=C01 [X(C20H32N6O12S2)]\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 4 hours 47 minutes 26.0 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 02:42:01 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-13960.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 26560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- --------------------------- L_glutathione_oxidized_3427 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,5.1629520815,-2.2879256513,8.0983808353 C,0,5.3767350384,-1.0492244099,7.3547309313 C,0,4.9406026739,0.0997363518,8.259539299 O,0,4.8541953289,0.0294185996,9.4660385363 O,0,4.7067769334,1.253559626,7.5889774859 C,0,4.6409481948,-1.1338593027,6.0017546515 C,0,5.078664434,-0.1159729256,4.9408499582 C,0,4.5768438697,-0.5118108134,3.5544242139 O,0,4.5943860212,-1.6706465191,3.1456645978 N,0,4.1109953519,0.5159862512,2.7883514427 C,0,3.752973386,0.3325759201,1.397057123 C,0,3.805703293,1.7367435619,0.7481134906 O,0,3.977515167,2.7392692092,1.4372885874 C,0,2.3608424668,-0.3482104632,1.2942635934 S,0,2.1500587328,-1.2094477148,-0.3384352941 N,0,3.6873205173,1.7698676439,-0.6038720795 C,0,3.63193914,3.0162700327,-1.3466112479 C,0,2.2714467509,3.3167362102,-1.9751066509 O,0,2.1450425652,3.8219105181,-3.0682101871 O,0,1.2566375832,2.9703421541,-1.1690059481 N,0,-3.5262708445,2.1699724226,-1.7858610883 C,0,-4.0581292277,3.4113288606,-2.3014367796 C,0,-4.6268767623,3.3454079891,-3.7156837965 O,0,-5.292205897,4.2279651742,-4.2040763589 O,0,-4.2972685118,2.208302727,-4.3699675194 C,0,-2.2012499885,1.9034745584,-1.7887644032 O,0,-1.3415239297,2.7397014728,-2.0796278849 C,0,-1.8586283344,0.4422598411,-1.3815907665 N,0,-2.3352347861,-0.5140603372,-2.3820690677 C,0,-0.3539193357,0.3035638053,-1.1745946765 S,0,0.0846284362,-1.3765092639,-0.5412426131 C,0,-5.5588040285,-3.7811578889,-4.2820405544 C,0,-6.5663875898,-4.815430825,-3.7731235806 O,0,-7.7633549676,-4.7610545119,-3.950982529 O,0,-5.9696260893,-5.8072690647,-3.0707392431 N,0,-6.1212944665,-2.90349657,-5.3030166278 C,0,-5.0316675352,-2.9537217021,-3.0880388881 C,0,-3.9338623156,-1.9753252605,-3.5160451205 C,0,-3.6250315666,-0.9505843453,-2.4376635804 O,0,-4.4893714149,-0.5096327809,-1.6732908197 H,0,5.4157997728,-2.1486506366,9.0741227064 H,0,5.7494478554,-3.0264940348,7.7183990558 H,0,6.4459693485,-0.8370007533,7.1432434871 H,0,4.4808332573,1.9160412076,8.2696427107 H,0,4.8290042019,-2.1331498002,5.5952119752 H,0,3.5604937413,-1.0732850038,6.1757009678 H,0,6.1773386109,-0.0981937306,4.8837498151 H,0,4.7598510485,0.8967455815,5.2001985464 H,0,4.1906237774,1.4851814468,3.0788594291 H,0,4.4975704694,-0.3229385936,0.9248251619 H,0,2.2996496669,-1.1059484839,2.0751080998 H,0,1.5584265665,0.3829534209,1.4223718612 H,0,3.4273285893,0.913788128,-1.0804014788 H,0,4.3707946388,3.0238003589,-2.1525313177 H,0,3.8792832197,3.8154971582,-0.6410265117 H,0,0.3923376668,3.0851211387,-1.6381319366 H,0,-4.1541780143,1.3800848325,-1.6231840809 H,0,-4.8519765821,3.7920211055,-1.6518334572 H,0,-3.2507560712,4.1495278787,-2.3072551269 H,0,-4.694513299,2.2865316218,-5.2583327884 H,0,-2.3966932934,0.2207930807,-0.4523642346 H,0,-1.6646304098,-0.8697524741,-3.0502971065 H,0,-0.0185202553,1.049160773,-0.4547776522 H,0,0.1829355319,0.4868331673,-2.109173034 H,0,-4.7179282248,-4.3324450915,-4.7215376288 H,0,-6.6834028945,-6.3969133517,-2.7606837038 H,0,-6.3051329522,-3.4398959467,-6.1495950568 H,0,-7.0387668598,-2.5904017957,-4.98350681 H,0,-4.6609914098,-3.631473188,-2.3118255872 H,0,-5.8573582486,-2.3828879437,-2.6482634184 H,0,-3.0239142069,-2.5136543562,-3.810702705 H,0,-4.2856726101,-1.4298183745,-4.4013066017 Recover connectivity data from disk. Framework group C1[X(C20H32N6O12S2)] Deg. of freedom 210 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -9.053773 3.847851 0.835275 2 6 0 -8.815237 2.408414 0.770294 3 6 0 -9.208227 1.825627 2.124886 4 8 0 -9.954780 2.362962 2.913543 5 8 0 -8.684291 0.597463 2.354541 6 6 0 -7.354687 2.152758 0.345415 7 6 0 -7.046169 0.737666 -0.160095 8 6 0 -5.707020 0.691513 -0.891694 9 8 0 -5.342420 1.570489 -1.669358 10 7 0 -4.937785 -0.403891 -0.629745 11 6 0 -3.719048 -0.676594 -1.363116 12 6 0 -3.441169 -2.189672 -1.192904 13 8 0 -4.120286 -2.868986 -0.426828 14 6 0 -2.571848 0.229328 -0.838422 15 16 0 -1.238485 0.436883 -2.115501 16 7 0 -2.443185 -2.699083 -1.959394 17 6 0 -2.009042 -4.080214 -1.848739 18 6 0 -0.615013 -4.257547 -1.247522 19 8 0 0.172625 -5.090067 -1.638152 20 8 0 -0.387607 -3.400030 -0.241254 21 7 0 3.598008 -1.763388 2.068203 22 6 0 4.227517 -2.939795 2.624481 23 6 0 5.605680 -3.275479 2.062435 24 8 0 6.345715 -4.088466 2.563929 25 8 0 5.906143 -2.583445 0.939693 26 6 0 2.653946 -1.845285 1.104487 27 8 0 2.148860 -2.910008 0.738075 28 6 0 2.255335 -0.467317 0.503952 29 7 0 3.363899 0.127055 -0.244691 30 6 0 1.026747 -0.627946 -0.385432 31 16 0 0.424090 1.007769 -0.999716 32 6 0 7.291567 3.112710 -0.823049 33 6 0 7.774616 4.472243 -0.310921 34 8 0 8.765736 4.645124 0.363701 35 8 0 6.949553 5.479985 -0.680972 36 7 0 8.316959 2.079093 -0.726695 37 6 0 6.026405 2.694242 -0.040482 38 6 0 5.427514 1.393386 -0.583371 39 6 0 4.383032 0.807507 0.351606 40 8 0 4.459960 0.908595 1.580284 41 1 0 -9.910712 4.029153 1.353142 42 1 0 -9.161458 4.224521 -0.103005 43 1 0 -9.472865 1.881387 0.047248 44 1 0 -9.037055 0.315045 3.220010 45 1 0 -7.130225 2.848728 -0.469733 46 1 0 -6.687243 2.424285 1.171308 47 1 0 -7.812787 0.435571 -0.889271 48 1 0 -7.076613 0.005847 0.651086 49 1 0 -5.276968 -1.181055 -0.072030 50 1 0 -3.887240 -0.447013 -2.424309 51 1 0 -2.989080 1.215635 -0.636567 52 1 0 -2.135244 -0.183388 0.074774 53 1 0 -1.856130 -2.049610 -2.470372 54 1 0 -2.005173 -4.567971 -2.827283 55 1 0 -2.736788 -4.589654 -1.209481 56 1 0 0.551870 -3.470855 0.063107 57 1 0 4.016164 -0.844176 2.225837 58 1 0 4.335743 -2.844923 3.709096 59 1 0 3.576512 -3.797026 2.429111 60 1 0 6.790662 -2.891719 0.664541 61 1 0 2.039849 0.209841 1.338844 62 1 0 3.356240 0.032507 -1.251547 63 1 0 0.229639 -1.105265 0.183189 64 1 0 1.250066 -1.272647 -1.239672 65 1 0 7.021726 3.238142 -1.879269 66 1 0 7.313404 6.296126 -0.287502 67 1 0 9.070687 2.285055 -1.380675 68 1 0 8.744734 2.140132 0.198050 69 1 0 5.289420 3.503182 -0.081997 70 1 0 6.283247 2.547767 1.014789 71 1 0 5.008070 1.545034 -1.586215 72 1 0 6.235969 0.657229 -0.680890 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0911709 0.0258002 0.0222928 540 basis functions, 828 primitive gaussians, 540 cartesian basis functions 161 alpha electrons 161 beta electrons nuclear repulsion energy 4953.2442415506 Hartrees. NAtoms= 72 NActive= 72 NUniq= 72 SFac= 1.00D+00 NAtFMM= 60 Big=T Initial guess read from the checkpoint file: temp.chk 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) (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) SCF Done: E(RPBE+HF-PBE) = -2791.99757591 A.U. after 12 cycles Convg = 0.8187D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 540 NOA= 161 NOB= 161 NVA= 379 NVB= 379 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 8193 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T. Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. PrismC: NFx= 2048 NFxT= 8 NFxU= 8. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 243.1681 Anisotropy = 37.2472 XX= 227.5767 YX= 5.9354 ZX= -35.5369 XY= -20.0480 YY= 257.8569 ZY= -6.0211 XZ= -26.0470 YZ= -8.8368 ZZ= 244.0706 Eigenvalues: 202.1079 259.3968 267.9996 2 C Isotropic = 153.5635 Anisotropy = 21.0187 XX= 156.5806 YX= -6.5541 ZX= 0.2750 XY= -3.4419 YY= 164.8518 ZY= -2.5757 XZ= -0.0016 YZ= -4.4573 ZZ= 139.2582 Eigenvalues: 138.7670 154.3476 167.5760 3 C Isotropic = 48.3339 Anisotropy = 86.0555 XX= 95.7065 YX= 27.8299 ZX= -7.5544 XY= 20.1095 YY= -3.1863 ZY= 67.2963 XZ= 3.2417 YZ= 47.2153 ZZ= 52.4814 Eigenvalues: -42.3735 81.6709 105.7042 4 O Isotropic = -53.2859 Anisotropy = 546.6003 XX= 98.7702 YX= 197.9779 ZX= 184.2090 XY= 216.6915 YY= -155.7500 ZY= 70.3117 XZ= 196.8024 YZ= 64.7160 ZZ= -102.8781 Eigenvalues: -283.3113 -187.6608 311.1142 5 O Isotropic = 164.7914 Anisotropy = 164.6813 XX= 162.8069 YX= -50.0469 ZX= 107.4141 XY= 4.6508 YY= 258.9553 ZY= -67.2169 XZ= 58.4983 YZ= 22.2618 ZZ= 72.6119 Eigenvalues: 23.0293 196.7661 274.5789 6 C Isotropic = 176.0132 Anisotropy = 32.5244 XX= 185.7528 YX= -9.1416 ZX= -14.1939 XY= -7.0318 YY= 183.2634 ZY= 2.4139 XZ= -14.9711 YZ= 5.1824 ZZ= 159.0234 Eigenvalues: 152.6060 177.7375 197.6962 7 C Isotropic = 172.4085 Anisotropy = 40.4120 XX= 184.8666 YX= -10.1074 ZX= -18.0251 XY= -8.1309 YY= 167.9047 ZY= 7.2234 XZ= -18.5039 YZ= 4.7002 ZZ= 164.4541 Eigenvalues: 153.7132 164.1624 199.3498 8 C Isotropic = 56.1152 Anisotropy = 101.0208 XX= 16.4332 YX= 47.9538 ZX= 33.7869 XY= 54.4549 YY= 53.8076 ZY= 12.9462 XZ= 23.0509 YZ= 16.5834 ZZ= 98.1049 Eigenvalues: -21.3459 66.2291 123.4624 9 O Isotropic = -47.6135 Anisotropy = 648.3455 XX= -68.1076 YX= 56.9360 ZX= 221.4392 XY= 82.7206 YY= -189.2565 ZY= 309.4288 XZ= 189.0994 YZ= 258.6983 ZZ= 114.5235 Eigenvalues: -368.4753 -158.9822 384.6168 10 N Isotropic = 166.6136 Anisotropy = 111.6882 XX= 174.6239 YX= -28.1524 ZX= 18.8292 XY= -84.7387 YY= 193.0448 ZY= 45.2999 XZ= 47.4940 YZ= 16.4499 ZZ= 132.1722 Eigenvalues: 84.0471 174.7213 241.0725 11 C Isotropic = 158.9095 Anisotropy = 28.8747 XX= 172.8166 YX= -3.3991 ZX= -7.6887 XY= -7.2441 YY= 156.4428 ZY= 13.6199 XZ= -4.1335 YZ= 14.4267 ZZ= 147.4692 Eigenvalues: 137.1527 161.4166 178.1593 12 C Isotropic = 57.3829 Anisotropy = 99.5840 XX= 72.6813 YX= 47.9320 ZX= 35.4458 XY= 45.7327 YY= 8.4654 ZY= -6.1515 XZ= 36.3608 YZ= -12.9488 ZZ= 91.0021 Eigenvalues: -22.1418 70.5183 123.7722 13 O Isotropic = -6.9158 Anisotropy = 575.0389 XX= 1.3637 YX= 23.0975 ZX= 313.8490 XY= 38.8490 YY= -110.9370 ZY= 99.2859 XZ= 308.9739 YZ= 86.7053 ZZ= 88.8258 Eigenvalues: -278.5271 -118.6638 376.4435 14 C Isotropic = 167.5101 Anisotropy = 47.8410 XX= 193.1707 YX= 25.3423 ZX= -6.8131 XY= 12.0923 YY= 139.4529 ZY= 14.8846 XZ= -8.5471 YZ= 13.9088 ZZ= 169.9066 Eigenvalues: 127.4929 175.6333 199.4041 15 S Isotropic = 511.7610 Anisotropy = 317.5059 XX= 661.7016 YX= 90.4451 ZX= 95.2832 XY= 123.1005 YY= 391.9452 ZY= 57.2125 XZ= 37.1594 YZ= 30.3604 ZZ= 481.6363 Eigenvalues: 351.4062 460.4453 723.4316 16 N Isotropic = 172.6981 Anisotropy = 79.8820 XX= 208.2783 YX= -58.3555 ZX= 11.2928 XY= -19.1542 YY= 132.0610 ZY= 34.4592 XZ= 10.4388 YZ= 51.6669 ZZ= 177.7550 Eigenvalues: 92.9781 199.1635 225.9528 17 C Isotropic = 166.2926 Anisotropy = 35.0993 XX= 168.7540 YX= -13.9690 ZX= 25.8953 XY= -11.5231 YY= 170.0272 ZY= 7.7166 XZ= 20.4720 YZ= 6.8367 ZZ= 160.0964 Eigenvalues: 135.3201 173.8656 189.6921 18 C Isotropic = 54.1410 Anisotropy = 84.1808 XX= 42.6706 YX= -10.7590 ZX= -48.6687 XY= -30.0898 YY= 86.0575 ZY= -44.8951 XZ= -66.4718 YZ= -34.4603 ZZ= 33.6949 Eigenvalues: -34.9751 87.1365 110.2615 19 O Isotropic = -77.6800 Anisotropy = 567.9901 XX= -147.4351 YX= 176.4562 ZX= -93.4149 XY= 144.3313 YY= -48.8928 ZY= -275.0599 XZ= -84.9747 YZ= -272.9683 ZZ= -36.7121 Eigenvalues: -337.1132 -196.9069 300.9801 20 O Isotropic = 158.1251 Anisotropy = 128.1055 XX= 45.5269 YX= 49.8850 ZX= -49.3276 XY= 141.9447 YY= 189.4288 ZY= 23.1929 XZ= 38.1035 YZ= -6.7707 ZZ= 239.4198 Eigenvalues: -2.7367 233.5833 243.5288 21 N Isotropic = 167.2162 Anisotropy = 80.3759 XX= 210.4069 YX= -38.8631 ZX= 13.6437 XY= 6.2338 YY= 81.0904 ZY= 11.0663 XZ= 5.4242 YZ= -10.6064 ZZ= 210.1513 Eigenvalues: 79.0488 201.7997 220.8001 22 C Isotropic = 167.8076 Anisotropy = 37.6514 XX= 176.1782 YX= -24.6313 ZX= -11.9076 XY= -18.9923 YY= 162.7665 ZY= -9.9330 XZ= -11.2841 YZ= -8.5076 ZZ= 164.4782 Eigenvalues: 138.6448 171.8695 192.9086 23 C Isotropic = 53.3489 Anisotropy = 83.2937 XX= 44.8277 YX= -2.2590 ZX= 52.0413 XY= -19.3973 YY= 93.0118 ZY= 35.6596 XZ= 74.5730 YZ= 22.5278 ZZ= 22.2073 Eigenvalues: -37.3970 88.5657 108.8781 24 O Isotropic = -60.0942 Anisotropy = 552.7214 XX= -121.3301 YX= 186.0025 ZX= 86.2270 XY= 157.4729 YY= 26.5698 ZY= 246.9169 XZ= 96.6211 YZ= 245.0824 ZZ= -85.5224 Eigenvalues: -294.2141 -194.4553 308.3867 25 O Isotropic = 155.3249 Anisotropy = 164.0248 XX= 58.0021 YX= 61.5917 ZX= 30.0205 XY= 128.5659 YY= 160.4898 ZY= -44.2632 XZ= -69.9610 YZ= 1.8917 ZZ= 247.4828 Eigenvalues: 1.0743 200.2257 264.6748 26 C Isotropic = 53.8374 Anisotropy = 95.8529 XX= 67.7781 YX= 24.8662 ZX= -55.2774 XY= 16.9341 YY= 33.8878 ZY= 20.3786 XZ= -52.0726 YZ= 32.8100 ZZ= 59.8463 Eigenvalues: -13.8445 57.6174 117.7393 27 O Isotropic = 16.6850 Anisotropy = 518.5494 XX= 80.3045 YX= -103.0013 ZX= -259.6853 XY= -84.6074 YY= -136.1667 ZY= -17.5950 XZ= -268.1208 YZ= -24.1689 ZZ= 105.9172 Eigenvalues: -239.4458 -72.8839 362.3846 28 C Isotropic = 158.7876 Anisotropy = 29.4582 XX= 169.8009 YX= -1.2811 ZX= 10.7725 XY= -6.3920 YY= 160.7595 ZY= -19.2536 XZ= 4.2449 YZ= -14.8770 ZZ= 145.8023 Eigenvalues: 134.1370 163.7993 178.4264 29 N Isotropic = 159.0477 Anisotropy = 118.5800 XX= 211.3259 YX= 26.1193 ZX= 16.0202 XY= 27.1145 YY= 181.1886 ZY= -0.6318 XZ= 62.7587 YZ= 30.1888 ZZ= 84.6284 Eigenvalues: 72.9157 166.1262 238.1010 30 C Isotropic = 169.5280 Anisotropy = 33.7167 XX= 172.1055 YX= 5.1282 ZX= 21.9558 XY= -5.4227 YY= 182.2956 ZY= -8.3356 XZ= 30.6392 YZ= -2.1973 ZZ= 154.1829 Eigenvalues: 134.9881 181.5902 192.0058 31 S Isotropic = 487.4617 Anisotropy = 344.7883 XX= 579.4315 YX= 40.6946 ZX= 152.1386 XY= -12.6579 YY= 396.2590 ZY= -14.8389 XZ= 204.5153 YZ= -19.7809 ZZ= 486.6947 Eigenvalues: 339.9929 405.0717 717.3206 32 C Isotropic = 157.1634 Anisotropy = 26.3135 XX= 159.9862 YX= 2.2486 ZX= -0.9963 XY= -6.4208 YY= 174.1052 ZY= 1.8294 XZ= -4.2517 YZ= 4.1286 ZZ= 137.3987 Eigenvalues: 136.8974 159.8870 174.7057 33 C Isotropic = 46.4409 Anisotropy = 90.4152 XX= 77.8033 YX= 48.3050 ZX= -13.8013 XY= 32.5641 YY= -31.9844 ZY= -2.1507 XZ= -18.3106 YZ= 9.4735 ZZ= 93.5039 Eigenvalues: -45.7919 78.3969 106.7177 34 O Isotropic = -56.4630 Anisotropy = 567.1088 XX= -130.5187 YX= 56.3263 ZX= -281.8872 XY= 64.1950 YY= -191.0341 ZY= -46.0194 XZ= -252.1210 YZ= -36.9174 ZZ= 152.1638 Eigenvalues: -300.2483 -190.7502 321.6095 35 O Isotropic = 166.1527 Anisotropy = 165.6228 XX= 149.8194 YX= -162.1560 ZX= -61.3390 XY= -45.2448 YY= 183.3883 ZY= -35.8762 XZ= -35.7489 YZ= -99.1623 ZZ= 165.2504 Eigenvalues: 17.0951 204.7951 276.5679 36 N Isotropic = 248.7551 Anisotropy = 25.6707 XX= 252.0657 YX= -14.6718 ZX= -4.1007 XY= -14.3992 YY= 230.8209 ZY= -1.2791 XZ= -7.2901 YZ= -7.3879 ZZ= 263.3786 Eigenvalues: 222.4202 257.9762 265.8689 37 C Isotropic = 177.8468 Anisotropy = 28.7280 XX= 185.8803 YX= 5.7026 ZX= -12.4061 XY= 11.9124 YY= 180.1201 ZY= -0.7911 XZ= -14.2177 YZ= -1.2600 ZZ= 167.5400 Eigenvalues: 159.9823 176.5594 196.9988 38 C Isotropic = 173.2024 Anisotropy = 42.6021 XX= 174.7143 YX= 21.9170 ZX= -11.5728 XY= 22.9654 YY= 172.5161 ZY= -3.3160 XZ= -12.9630 YZ= -7.4981 ZZ= 172.3769 Eigenvalues: 150.0527 167.9508 201.6038 39 C Isotropic = 51.0924 Anisotropy = 112.8290 XX= 20.5041 YX= -66.9874 ZX= 5.5686 XY= -65.8545 YY= 84.6159 ZY= 5.7779 XZ= -2.3340 YZ= -3.6343 ZZ= 48.1574 Eigenvalues: -21.2460 48.2115 126.3118 40 O Isotropic = -10.8847 Anisotropy = 573.6325 XX= 11.4211 YX= -248.6626 ZX= -49.3918 XY= -215.8723 YY= 221.7279 ZY= -17.3398 XZ= -20.8136 YZ= -26.1281 ZZ= -265.8031 Eigenvalues: -278.0083 -126.1828 371.5370 41 H Isotropic = 30.6488 Anisotropy = 16.9361 XX= 33.8009 YX= -6.5282 ZX= -7.9565 XY= -6.3478 YY= 28.8220 ZY= 1.1773 XZ= -7.7403 YZ= -0.8657 ZZ= 29.3233 Eigenvalues: 21.1337 28.8731 41.9395 42 H Isotropic = 32.0072 Anisotropy = 14.6146 XX= 26.4159 YX= -4.1060 ZX= -1.2665 XY= -3.4084 YY= 33.0461 ZY= -7.2009 XZ= -0.3580 YZ= -5.8569 ZZ= 36.5595 Eigenvalues: 23.5663 30.7050 41.7502 43 H Isotropic = 28.7191 Anisotropy = 5.7496 XX= 29.9063 YX= 0.1084 ZX= 3.3121 XY= 0.5931 YY= 29.1884 ZY= 2.9063 XZ= 2.1645 YZ= 2.3039 ZZ= 27.0627 Eigenvalues: 24.4414 29.1638 32.5522 44 H Isotropic = 26.5856 Anisotropy = 13.2793 XX= 23.3441 YX= 1.7679 ZX= -0.1619 XY= 3.0655 YY= 26.3194 ZY= -7.8286 XZ= -1.5501 YZ= -5.3406 ZZ= 30.0933 Eigenvalues: 20.5495 23.7689 35.4385 45 H Isotropic = 29.7154 Anisotropy = 7.4353 XX= 29.0917 YX= -1.8924 ZX= -5.6384 XY= -2.3572 YY= 31.3244 ZY= -4.1905 XZ= -5.0828 YZ= -2.7292 ZZ= 28.7301 Eigenvalues: 21.8734 32.6005 34.6723 46 H Isotropic = 29.9646 Anisotropy = 5.5608 XX= 32.4675 YX= 0.3115 ZX= 2.0071 XY= -0.3301 YY= 28.0908 ZY= 3.3183 XZ= 1.4976 YZ= 3.0239 ZZ= 29.3354 Eigenvalues: 25.2994 30.9225 33.6718 47 H Isotropic = 29.8685 Anisotropy = 6.0623 XX= 32.8291 YX= 0.1872 ZX= 1.5503 XY= 0.8188 YY= 28.3183 ZY= 3.7798 XZ= 1.4365 YZ= 3.3519 ZZ= 28.4582 Eigenvalues: 24.7612 30.9344 33.9100 48 H Isotropic = 29.3317 Anisotropy = 6.3831 XX= 28.7327 YX= -2.8308 ZX= -5.1432 XY= -3.6315 YY= 30.2899 ZY= -2.7282 XZ= -4.2783 YZ= -3.0974 ZZ= 28.9725 Eigenvalues: 21.8901 32.5179 33.5871 49 H Isotropic = 25.6938 Anisotropy = 8.2851 XX= 26.9788 YX= -1.7531 ZX= -5.6715 XY= -3.0391 YY= 29.5248 ZY= -4.0866 XZ= -4.1866 YZ= -4.0616 ZZ= 20.5779 Eigenvalues: 16.2236 29.6407 31.2172 50 H Isotropic = 28.4133 Anisotropy = 5.1208 XX= 30.5108 YX= -1.4595 ZX= 1.4054 XY= -1.6043 YY= 24.2073 ZY= 0.7913 XZ= 0.9130 YZ= -0.6716 ZZ= 30.5219 Eigenvalues: 23.8392 29.5736 31.8272 51 H Isotropic = 28.0334 Anisotropy = 10.1125 XX= 32.8674 YX= -1.8279 ZX= -3.0859 XY= -1.5698 YY= 29.8170 ZY= 1.6887 XZ= -2.8009 YZ= 4.0921 ZZ= 21.4160 Eigenvalues: 20.0815 29.2438 34.7751 52 H Isotropic = 29.7161 Anisotropy = 6.0746 XX= 33.1537 YX= 0.9202 ZX= 1.4043 XY= 0.7830 YY= 25.0190 ZY= -0.5014 XZ= 1.1861 YZ= -1.8794 ZZ= 30.9754 Eigenvalues: 24.6494 30.7330 33.7658 53 H Isotropic = 26.2205 Anisotropy = 10.0641 XX= 25.0234 YX= 2.3754 ZX= -3.9100 XY= 2.1732 YY= 31.8200 ZY= -2.0710 XZ= -4.1429 YZ= 0.3232 ZZ= 21.8181 Eigenvalues: 19.0618 26.6698 32.9299 54 H Isotropic = 28.8005 Anisotropy = 11.3300 XX= 24.7419 YX= -0.9725 ZX= 3.0807 XY= -2.4661 YY= 30.6985 ZY= 5.3513 XZ= 1.0690 YZ= 5.6790 ZZ= 30.9610 Eigenvalues: 22.3294 27.7182 36.3538 55 H Isotropic = 26.7553 Anisotropy = 6.7971 XX= 27.9308 YX= 1.1746 ZX= -2.3119 XY= 1.6009 YY= 29.9227 ZY= -1.4214 XZ= -2.7405 YZ= -1.1838 ZZ= 22.4125 Eigenvalues: 21.3685 27.6107 31.2867 56 H Isotropic = 22.2086 Anisotropy = 21.9519 XX= 29.8956 YX= 4.6776 ZX= 9.6960 XY= 6.9065 YY= 19.4840 ZY= 0.9093 XZ= 10.1330 YZ= -0.9151 ZZ= 17.2461 Eigenvalues: 10.7941 18.9885 36.8432 57 H Isotropic = 24.0055 Anisotropy = 13.9939 XX= 19.6539 YX= 2.7697 ZX= 5.6257 XY= 4.7081 YY= 32.0666 ZY= -3.1824 XZ= 3.2636 YZ= -2.6269 ZZ= 20.2960 Eigenvalues: 14.2680 24.4138 33.3348 58 H Isotropic = 28.5321 Anisotropy = 10.9388 XX= 24.9040 YX= -2.7377 ZX= 0.2577 XY= -2.9275 YY= 25.4879 ZY= -2.1478 XZ= 1.5873 YZ= -1.9381 ZZ= 35.2042 Eigenvalues: 22.3097 27.4618 35.8246 59 H Isotropic = 27.0429 Anisotropy = 6.8860 XX= 27.8849 YX= 1.7022 ZX= 2.2210 XY= 2.1324 YY= 30.2132 ZY= -2.8174 XZ= 2.7889 YZ= -3.2360 ZZ= 23.0306 Eigenvalues: 20.6567 28.8385 31.6336 60 H Isotropic = 26.6166 Anisotropy = 12.0467 XX= 30.9630 YX= -0.1687 ZX= -4.4756 XY= 1.3804 YY= 23.4155 ZY= 1.0397 XZ= -7.1159 YZ= 2.5034 ZZ= 25.4714 Eigenvalues: 20.6144 24.5878 34.6478 61 H Isotropic = 27.7882 Anisotropy = 3.5680 XX= 29.2939 YX= -0.6399 ZX= 1.1587 XY= -0.6677 YY= 25.6506 ZY= 2.1035 XZ= 1.0420 YZ= 1.9520 ZZ= 28.4202 Eigenvalues: 24.3352 28.8626 30.1669 62 H Isotropic = 27.2423 Anisotropy = 6.9596 XX= 29.9656 YX= 3.7742 ZX= -0.5076 XY= 4.8119 YY= 22.2613 ZY= -0.9215 XZ= 1.0751 YZ= -0.1649 ZZ= 29.4999 Eigenvalues: 20.3048 29.5400 31.8820 63 H Isotropic = 28.8175 Anisotropy = 9.4763 XX= 33.5325 YX= 2.5813 ZX= 1.2790 XY= 2.8527 YY= 30.0315 ZY= -4.7640 XZ= 1.0233 YZ= -3.9052 ZZ= 22.8886 Eigenvalues: 20.4635 30.8540 35.1350 64 H Isotropic = 29.2665 Anisotropy = 5.1109 XX= 28.7220 YX= -0.1793 ZX= 2.6359 XY= -1.0044 YY= 31.6358 ZY= 2.8051 XZ= 2.0224 YZ= 1.7208 ZZ= 27.4416 Eigenvalues: 24.9534 30.1723 32.6738 65 H Isotropic = 28.8866 Anisotropy = 6.5617 XX= 27.1242 YX= 0.1615 ZX= 0.5791 XY= 0.0426 YY= 27.5631 ZY= -2.8967 XZ= 0.9607 YZ= -2.3401 ZZ= 31.9727 Eigenvalues: 26.1534 27.2454 33.2611 66 H Isotropic = 26.5816 Anisotropy = 14.0228 XX= 21.0105 YX= -0.4462 ZX= -2.7575 XY= 2.5851 YY= 35.5907 ZY= 2.8067 XZ= -1.7224 YZ= 1.1320 ZZ= 23.1435 Eigenvalues: 19.3571 24.4574 35.9301 67 H Isotropic = 31.6004 Anisotropy = 17.7086 XX= 37.1817 YX= -1.5880 ZX= -8.2755 XY= -1.2858 YY= 25.5487 ZY= -0.7653 XZ= -8.4226 YZ= 0.0036 ZZ= 32.0707 Eigenvalues: 24.5217 26.8733 43.4061 68 H Isotropic = 31.2376 Anisotropy = 13.7477 XX= 31.7657 YX= -0.8802 ZX= 6.5737 XY= -2.2340 YY= 26.7829 ZY= -1.4338 XZ= 6.3210 YZ= -1.0075 ZZ= 35.1642 Eigenvalues: 26.1511 27.1590 40.4027 69 H Isotropic = 30.0754 Anisotropy = 7.8071 XX= 32.6499 YX= -1.4720 ZX= -0.4144 XY= -1.2113 YY= 34.5756 ZY= 0.0435 XZ= -1.6626 YZ= -0.1254 ZZ= 23.0006 Eigenvalues: 22.8872 32.0588 35.2801 70 H Isotropic = 29.7110 Anisotropy = 6.4182 XX= 28.5571 YX= 4.7432 ZX= -0.3814 XY= 3.9675 YY= 26.9122 ZY= -0.0967 XZ= -0.1982 YZ= -1.5499 ZZ= 33.6636 Eigenvalues: 23.2829 31.8603 33.9898 71 H Isotropic = 30.0566 Anisotropy = 6.7585 XX= 30.6343 YX= 4.6563 ZX= 1.6948 XY= 4.2299 YY= 27.4014 ZY= -0.8318 XZ= 2.9251 YZ= -1.3715 ZZ= 32.1342 Eigenvalues: 23.6910 31.9166 34.5623 72 H Isotropic = 28.2079 Anisotropy = 6.8968 XX= 32.2607 YX= 0.5659 ZX= -2.1357 XY= -0.2205 YY= 30.6229 ZY= 0.6807 XZ= -2.7633 YZ= 0.1723 ZZ= 21.7400 Eigenvalues: 21.1759 30.6420 32.8057 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.56978 -88.56889 -19.17842 -19.17694 -19.17326 Alpha occ. eigenvalues -- -19.14800 -19.12613 -19.12516 -19.12225 -19.11847 Alpha occ. eigenvalues -- -19.11571 -19.10547 -19.10182 -19.08019 -14.38025 Alpha occ. eigenvalues -- -14.36848 -14.36285 -14.34472 -14.31453 -14.28976 Alpha occ. eigenvalues -- -10.32507 -10.31985 -10.31546 -10.31142 -10.30679 Alpha occ. eigenvalues -- -10.30479 -10.29691 -10.27481 -10.26358 -10.24687 Alpha occ. eigenvalues -- -10.24294 -10.23487 -10.23350 -10.22781 -10.22469 Alpha occ. eigenvalues -- -10.22337 -10.20170 -10.19656 -10.18047 -10.17612 Alpha occ. eigenvalues -- -8.02543 -8.02421 -5.95962 -5.95815 -5.95483 Alpha occ. eigenvalues -- -5.95342 -5.94707 -5.94631 -1.16181 -1.16086 Alpha occ. eigenvalues -- -1.15593 -1.13511 -1.11261 -1.10438 -1.09951 Alpha occ. eigenvalues -- -1.07453 -1.07089 -1.07041 -1.06326 -1.04671 Alpha occ. eigenvalues -- -0.98883 -0.97665 -0.96912 -0.95749 -0.93954 Alpha occ. eigenvalues -- -0.91920 -0.87089 -0.84476 -0.82713 -0.81416 Alpha occ. eigenvalues -- -0.80258 -0.78854 -0.76912 -0.75778 -0.74073 Alpha occ. eigenvalues -- -0.71893 -0.68642 -0.67505 -0.66178 -0.64885 Alpha occ. eigenvalues -- -0.63472 -0.63274 -0.62552 -0.62100 -0.61579 Alpha occ. eigenvalues -- -0.61164 -0.60296 -0.59817 -0.58209 -0.56812 Alpha occ. eigenvalues -- -0.55680 -0.54165 -0.53850 -0.53438 -0.52938 Alpha occ. eigenvalues -- -0.52219 -0.51581 -0.50861 -0.50401 -0.49923 Alpha occ. eigenvalues -- -0.49752 -0.49674 -0.49520 -0.49016 -0.48500 Alpha occ. eigenvalues -- -0.48199 -0.48082 -0.47701 -0.47554 -0.47271 Alpha occ. eigenvalues -- -0.46576 -0.46100 -0.45776 -0.45306 -0.44991 Alpha occ. eigenvalues -- -0.44628 -0.44510 -0.44393 -0.43771 -0.43439 Alpha occ. eigenvalues -- -0.42592 -0.42143 -0.41988 -0.41723 -0.41469 Alpha occ. eigenvalues -- -0.41244 -0.41088 -0.41055 -0.40505 -0.39736 Alpha occ. eigenvalues -- -0.39613 -0.39117 -0.38498 -0.37942 -0.37445 Alpha occ. eigenvalues -- -0.37178 -0.37044 -0.36340 -0.36034 -0.35091 Alpha occ. eigenvalues -- -0.34204 -0.33415 -0.33234 -0.32729 -0.31835 Alpha occ. eigenvalues -- -0.31467 -0.30940 -0.30036 -0.29434 -0.28878 Alpha occ. eigenvalues -- -0.28724 -0.28586 -0.28062 -0.27385 -0.27112 Alpha occ. eigenvalues -- -0.26397 -0.26161 -0.26057 -0.25322 -0.25206 Alpha occ. eigenvalues -- -0.23085 Alpha virt. eigenvalues -- -0.03945 -0.00156 0.00466 0.01080 0.01425 Alpha virt. eigenvalues -- 0.01687 0.01854 0.02550 0.03442 0.03714 Alpha virt. eigenvalues -- 0.05105 0.09216 0.10091 0.10175 0.10707 Alpha virt. eigenvalues -- 0.10933 0.11086 0.12513 0.13179 0.13852 Alpha virt. eigenvalues -- 0.14193 0.14516 0.14741 0.15466 0.16044 Alpha virt. eigenvalues -- 0.16105 0.16714 0.16983 0.17203 0.17396 Alpha virt. eigenvalues -- 0.17842 0.17915 0.18224 0.18581 0.18825 Alpha virt. eigenvalues -- 0.19554 0.19616 0.19878 0.20018 0.20165 Alpha virt. eigenvalues -- 0.20252 0.21271 0.21871 0.22146 0.22642 Alpha virt. eigenvalues -- 0.22851 0.23124 0.23866 0.24315 0.24456 Alpha virt. eigenvalues -- 0.24864 0.25135 0.25538 0.26043 0.26566 Alpha virt. eigenvalues -- 0.26623 0.27312 0.27520 0.28065 0.28850 Alpha virt. eigenvalues -- 0.29983 0.31761 0.33010 0.33242 0.34919 Alpha virt. eigenvalues -- 0.35435 0.36261 0.37927 0.38271 0.39903 Alpha virt. eigenvalues -- 0.40987 0.41369 0.43367 0.44147 0.44185 Alpha virt. eigenvalues -- 0.44683 0.44770 0.45983 0.46381 0.48097 Alpha virt. eigenvalues -- 0.48926 0.49523 0.52056 0.52842 0.54075 Alpha virt. eigenvalues -- 0.56591 0.58791 0.60836 0.61900 0.64784 Alpha virt. eigenvalues -- 0.65761 0.66718 0.66920 0.67356 0.68557 Alpha virt. eigenvalues -- 0.68829 0.69305 0.69619 0.69933 0.70421 Alpha virt. eigenvalues -- 0.70825 0.71339 0.71768 0.71822 0.72357 Alpha virt. eigenvalues -- 0.72991 0.73155 0.73716 0.73837 0.75198 Alpha virt. eigenvalues -- 0.75628 0.75756 0.76352 0.76987 0.77222 Alpha virt. eigenvalues -- 0.77567 0.77925 0.78182 0.79053 0.79110 Alpha virt. eigenvalues -- 0.79705 0.79870 0.80433 0.80892 0.81117 Alpha virt. eigenvalues -- 0.81949 0.82005 0.82724 0.83437 0.83644 Alpha virt. eigenvalues -- 0.83957 0.85420 0.85834 0.87110 0.87603 Alpha virt. eigenvalues -- 0.87881 0.89128 0.89483 0.91096 0.92662 Alpha virt. eigenvalues -- 0.93445 0.93733 0.94215 0.94707 0.95165 Alpha virt. eigenvalues -- 0.95445 0.95850 0.96593 0.96827 0.97319 Alpha virt. eigenvalues -- 0.98146 0.98244 0.99418 1.00372 1.00523 Alpha virt. eigenvalues -- 1.01180 1.01466 1.02112 1.02643 1.03787 Alpha virt. eigenvalues -- 1.04213 1.04724 1.05719 1.06292 1.07306 Alpha virt. eigenvalues -- 1.07739 1.08691 1.09297 1.09653 1.10270 Alpha virt. eigenvalues -- 1.10578 1.11194 1.11489 1.11844 1.11943 Alpha virt. eigenvalues -- 1.12563 1.13869 1.13996 1.15048 1.15642 Alpha virt. eigenvalues -- 1.16649 1.17299 1.17456 1.18293 1.19755 Alpha virt. eigenvalues -- 1.20399 1.22455 1.22764 1.23856 1.24326 Alpha virt. eigenvalues -- 1.25519 1.26829 1.27224 1.28479 1.29651 Alpha virt. eigenvalues -- 1.32091 1.32656 1.32714 1.33776 1.34715 Alpha virt. eigenvalues -- 1.35156 1.36065 1.37650 1.38590 1.40853 Alpha virt. eigenvalues -- 1.41044 1.43117 1.44891 1.45556 1.46306 Alpha virt. eigenvalues -- 1.46418 1.47546 1.53367 1.54657 1.55320 Alpha virt. eigenvalues -- 1.55662 1.56356 1.56890 1.57200 1.58438 Alpha virt. eigenvalues -- 1.58825 1.59298 1.59615 1.59925 1.60088 Alpha virt. eigenvalues -- 1.61311 1.61640 1.62021 1.62304 1.62714 Alpha virt. eigenvalues -- 1.63061 1.63908 1.63986 1.64485 1.66355 Alpha virt. eigenvalues -- 1.66613 1.67592 1.67635 1.68886 1.69472 Alpha virt. eigenvalues -- 1.70663 1.70972 1.72157 1.73309 1.74372 Alpha virt. eigenvalues -- 1.74671 1.75624 1.76591 1.77424 1.79813 Alpha virt. eigenvalues -- 1.83420 1.87848 1.91263 1.91974 1.95593 Alpha virt. eigenvalues -- 1.97551 1.98848 1.99082 1.99356 1.99939 Alpha virt. eigenvalues -- 2.00527 2.00719 2.01352 2.02576 2.02769 Alpha virt. eigenvalues -- 2.04319 2.04609 2.05124 2.06192 2.06352 Alpha virt. eigenvalues -- 2.06804 2.08254 2.08608 2.09427 2.11660 Alpha virt. eigenvalues -- 2.12190 2.13363 2.13773 2.14397 2.15316 Alpha virt. eigenvalues -- 2.17036 2.18651 2.19085 2.19538 2.20116 Alpha virt. eigenvalues -- 2.21540 2.21884 2.22515 2.23027 2.23430 Alpha virt. eigenvalues -- 2.24066 2.25273 2.26099 2.26551 2.27237 Alpha virt. eigenvalues -- 2.27992 2.28534 2.29788 2.30323 2.31972 Alpha virt. eigenvalues -- 2.33235 2.33717 2.36131 2.38568 2.39042 Alpha virt. eigenvalues -- 2.39275 2.40496 2.41816 2.42378 2.42648 Alpha virt. eigenvalues -- 2.42947 2.45560 2.46110 2.47253 2.47587 Alpha virt. eigenvalues -- 2.48962 2.49666 2.51656 2.51746 2.52951 Alpha virt. eigenvalues -- 2.54212 2.56496 2.56562 2.57514 2.58643 Alpha virt. eigenvalues -- 2.58700 2.59619 2.59686 2.61056 2.61334 Alpha virt. eigenvalues -- 2.61611 2.61803 2.61917 2.63278 2.63343 Alpha virt. eigenvalues -- 2.64665 2.64799 2.65842 2.67306 2.69592 Alpha virt. eigenvalues -- 2.70791 2.71775 2.72985 2.75122 2.76317 Alpha virt. eigenvalues -- 2.76673 2.76961 2.78072 2.80148 2.81161 Alpha virt. eigenvalues -- 2.84915 2.85241 2.86006 2.86681 2.87143 Alpha virt. eigenvalues -- 2.88620 2.88953 2.90506 2.92788 2.93490 Alpha virt. eigenvalues -- 2.95198 2.95264 2.98016 3.01108 3.04661 Alpha virt. eigenvalues -- 3.15902 3.16544 3.17271 3.19813 3.36939 Alpha virt. eigenvalues -- 3.38821 3.39881 3.42628 3.42911 3.44109 Alpha virt. eigenvalues -- 3.45906 3.47276 3.51999 3.63410 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.493222 2 C -0.170543 3 C 0.692750 4 O -0.496251 5 O -0.468978 6 C -0.243591 7 C -0.393487 8 C 0.674240 9 O -0.535335 10 N -0.644665 11 C -0.115883 12 C 0.715251 13 O -0.521294 14 C -0.430757 15 S 0.024227 16 N -0.652349 17 C -0.176049 18 C 0.634629 19 O -0.492454 20 O -0.506595 21 N -0.660511 22 C -0.184663 23 C 0.640220 24 O -0.488178 25 O -0.467569 26 C 0.769385 27 O -0.549249 28 C -0.154713 29 N -0.623238 30 C -0.463996 31 S 0.070588 32 C -0.174577 33 C 0.652372 34 O -0.497365 35 O -0.471995 36 N -0.478106 37 C -0.256436 38 C -0.376166 39 C 0.696406 40 O -0.544707 41 H 0.205798 42 H 0.194705 43 H 0.175050 44 H 0.286811 45 H 0.193250 46 H 0.175860 47 H 0.187577 48 H 0.175440 49 H 0.266566 50 H 0.223064 51 H 0.239746 52 H 0.201868 53 H 0.270882 54 H 0.203658 55 H 0.232965 56 H 0.298630 57 H 0.278401 58 H 0.221542 59 H 0.240772 60 H 0.288956 61 H 0.236924 62 H 0.266802 63 H 0.228593 64 H 0.203030 65 H 0.206328 66 H 0.286865 67 H 0.201235 68 H 0.205123 69 H 0.183192 70 H 0.191374 71 H 0.158176 72 H 0.233671 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.092719 2 C 0.004506 3 C 0.692750 4 O -0.496251 5 O -0.182167 6 C 0.125520 7 C -0.030470 8 C 0.674240 9 O -0.535335 10 N -0.378099 11 C 0.107181 12 C 0.715251 13 O -0.521294 14 C 0.010856 15 S 0.024227 16 N -0.381467 17 C 0.260574 18 C 0.634629 19 O -0.492454 20 O -0.207965 21 N -0.382110 22 C 0.277652 23 C 0.640220 24 O -0.488178 25 O -0.178614 26 C 0.769385 27 O -0.549249 28 C 0.082211 29 N -0.356436 30 C -0.032372 31 S 0.070588 32 C 0.031751 33 C 0.652372 34 O -0.497365 35 O -0.185130 36 N -0.071749 37 C 0.118130 38 C 0.015681 39 C 0.696406 40 O -0.544707 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 62 H 0.000000 63 H 0.000000 64 H 0.000000 65 H 0.000000 66 H 0.000000 67 H 0.000000 68 H 0.000000 69 H 0.000000 70 H 0.000000 71 H 0.000000 72 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 45784.3956 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9047 Y= 1.8357 Z= -1.7532 Tot= 3.8575 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C20H32N6O12S2\MILO\27-Sep-2006\ 0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_glutathione_ox idized_3427\\0,1\N,0,5.1629520815,-2.2879256513,8.0983808353\C,0,5.376 7350384,-1.0492244099,7.3547309313\C,0,4.9406026739,0.0997363518,8.259 539299\O,0,4.8541953289,0.0294185996,9.4660385363\O,0,4.7067769334,1.2 53559626,7.5889774859\C,0,4.6409481948,-1.1338593027,6.0017546515\C,0, 5.078664434,-0.1159729256,4.9408499582\C,0,4.5768438697,-0.5118108134, 3.5544242139\O,0,4.5943860212,-1.6706465191,3.1456645978\N,0,4.1109953 519,0.5159862512,2.7883514427\C,0,3.752973386,0.3325759201,1.397057123 \C,0,3.805703293,1.7367435619,0.7481134906\O,0,3.977515167,2.739269209 2,1.4372885874\C,0,2.3608424668,-0.3482104632,1.2942635934\S,0,2.15005 87328,-1.2094477148,-0.3384352941\N,0,3.6873205173,1.7698676439,-0.603 8720795\C,0,3.63193914,3.0162700327,-1.3466112479\C,0,2.2714467509,3.3 167362102,-1.9751066509\O,0,2.1450425652,3.8219105181,-3.0682101871\O, 0,1.2566375832,2.9703421541,-1.1690059481\N,0,-3.5262708445,2.16997242 26,-1.7858610883\C,0,-4.0581292277,3.4113288606,-2.3014367796\C,0,-4.6 268767623,3.3454079891,-3.7156837965\O,0,-5.292205897,4.2279651742,-4. 2040763589\O,0,-4.2972685118,2.208302727,-4.3699675194\C,0,-2.20124998 85,1.9034745584,-1.7887644032\O,0,-1.3415239297,2.7397014728,-2.079627 8849\C,0,-1.8586283344,0.4422598411,-1.3815907665\N,0,-2.3352347861,-0 .5140603372,-2.3820690677\C,0,-0.3539193357,0.3035638053,-1.1745946765 \S,0,0.0846284362,-1.3765092639,-0.5412426131\C,0,-5.5588040285,-3.781 1578889,-4.2820405544\C,0,-6.5663875898,-4.815430825,-3.7731235806\O,0 ,-7.7633549676,-4.7610545119,-3.950982529\O,0,-5.9696260893,-5.8072690 647,-3.0707392431\N,0,-6.1212944665,-2.90349657,-5.3030166278\C,0,-5.0 316675352,-2.9537217021,-3.0880388881\C,0,-3.9338623156,-1.9753252605, -3.5160451205\C,0,-3.6250315666,-0.9505843453,-2.4376635804\O,0,-4.489 3714149,-0.5096327809,-1.6732908197\H,0,5.4157997728,-2.1486506366,9.0 741227064\H,0,5.7494478554,-3.0264940348,7.7183990558\H,0,6.4459693485 ,-0.8370007533,7.1432434871\H,0,4.4808332573,1.9160412076,8.2696427107 \H,0,4.8290042019,-2.1331498002,5.5952119752\H,0,3.5604937413,-1.07328 50038,6.1757009678\H,0,6.1773386109,-0.0981937306,4.8837498151\H,0,4.7 598510485,0.8967455815,5.2001985464\H,0,4.1906237774,1.4851814468,3.07 88594291\H,0,4.4975704694,-0.3229385936,0.9248251619\H,0,2.2996496669, -1.1059484839,2.0751080998\H,0,1.5584265665,0.3829534209,1.4223718612\ H,0,3.4273285893,0.913788128,-1.0804014788\H,0,4.3707946388,3.02380035 89,-2.1525313177\H,0,3.8792832197,3.8154971582,-0.6410265117\H,0,0.392 3376668,3.0851211387,-1.6381319366\H,0,-4.1541780143,1.3800848325,-1.6 231840809\H,0,-4.8519765821,3.7920211055,-1.6518334572\H,0,-3.25075607 12,4.1495278787,-2.3072551269\H,0,-4.694513299,2.2865316218,-5.2583327 884\H,0,-2.3966932934,0.2207930807,-0.4523642346\H,0,-1.6646304098,-0. 8697524741,-3.0502971065\H,0,-0.0185202553,1.049160773,-0.4547776522\H ,0,0.1829355319,0.4868331673,-2.109173034\H,0,-4.7179282248,-4.3324450 915,-4.7215376288\H,0,-6.6834028945,-6.3969133517,-2.7606837038\H,0,-6 .3051329522,-3.4398959467,-6.1495950568\H,0,-7.0387668598,-2.590401795 7,-4.98350681\H,0,-4.6609914098,-3.631473188,-2.3118255872\H,0,-5.8573 582486,-2.3828879437,-2.6482634184\H,0,-3.0239142069,-2.5136543562,-3. 810702705\H,0,-4.2856726101,-1.4298183745,-4.4013066017\\Version=IA64L -G03RevC.02\State=1-A\HF=-2791.9975759\RMSD=8.187e-09\Dipole=-0.570005 2,-1.0479006,-0.9382548\PG=C01 [X(C20H32N6O12S2)]\\@ Statistics are no substitute for judgment. -- Henry Clay Job cpu time: 0 days 0 hours 6 minutes 14.3 seconds. File lengths (MBytes): RWF= 176 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 02:48:23 2006.