Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 17485. 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 23-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ------------------------------ S_Adenosyl_L_homocysteine_3323 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.4301 -1.1188 -1.433 O 2.1075 0.932 4.4763 O 2.9881 -1.3187 3.247 O -2.3973 -4.2116 -4.9069 O 1.1725 0.7036 1.0396 O -2.3686 -2.5814 -3.6359 N -0.1761 -2.8196 -6.0744 N -3.1224 5.4062 1.9838 N 0.5529 2.642 2.1762 N -0.1723 4.7622 2.1017 N -3.4675 3.1321 2.1071 N -1.6813 1.6016 2.1833 C -0.3207 -3.1711 -4.6525 C 0.5382 -2.4397 -2.2827 C 0.4644 -2.1347 -3.7996 C 1.1972 -1.6123 0.2924 C 1.4453 1.5171 2.1807 C 1.8315 -0.5538 1.2243 C 1.3245 0.5238 3.3567 C 1.7428 -0.8337 2.7445 C -1.7418 -3.3195 -4.3808 C -2.624 4.197 2.0634 C -0.7946 2.6286 2.1584 C -1.2375 3.9507 2.1013 C 0.8973 3.9492 2.1541 C -3.0191 1.8492 2.1658 H 1.7774 1.8256 4.7074 H 3.1747 -2.1327 2.7331 H -2.0198 -4.7815 -5.4613 H 0.8226 -2.8157 -6.2932 H -0.5945 -3.574 -6.6229 H -4.0411 5.5416 2.1019 H -2.5674 6.137 1.8028 H 0.1599 -4.1433 -4.511 H 1.0543 -3.386 -2.1073 H -0.4627 -2.5065 -1.8545 H 1.4912 -2.0852 -4.1763 H 0.0215 -1.1452 -3.9496 H 1.6655 -2.5857 0.4517 H 0.1286 -1.7 0.504 H 2.4853 1.8632 2.1116 H 2.8829 -0.4318 0.9368 H 0.2885 0.4554 3.6982 H 0.9886 -1.5925 2.974 H 1.857 4.3014 2.1684 H -3.6817 1.0755 2.1955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.8062 estimate D2E/DX2 ! ! R2 R(1,16) 1.8096 estimate D2E/DX2 ! ! R3 R(2,19) 1.4259 estimate D2E/DX2 ! ! R4 R(2,27) 0.9803 estimate D2E/DX2 ! ! R5 R(3,20) 1.4278 estimate D2E/DX2 ! ! R6 R(3,28) 0.9806 estimate D2E/DX2 ! ! R7 R(4,21) 1.2257 estimate D2E/DX2 ! ! R8 R(4,29) 0.8801 estimate D2E/DX2 ! ! R9 R(5,17) 1.4277 estimate D2E/DX2 ! ! R10 R(5,18) 1.4316 estimate D2E/DX2 ! ! R11 R(6,21) 1.2217 estimate D2E/DX2 ! ! R12 R(7,13) 1.4718 estimate D2E/DX2 ! ! R13 R(7,30) 1.0224 estimate D2E/DX2 ! ! R14 R(7,31) 1.0223 estimate D2E/DX2 ! ! R15 R(8,22) 1.3103 estimate D2E/DX2 ! ! R16 R(8,32) 0.9361 estimate D2E/DX2 ! ! R17 R(8,33) 0.9353 estimate D2E/DX2 ! ! R18 R(9,17) 1.4359 estimate D2E/DX2 ! ! R19 R(9,23) 1.3477 estimate D2E/DX2 ! ! R20 R(9,25) 1.352 estimate D2E/DX2 ! ! R21 R(10,24) 1.3391 estimate D2E/DX2 ! ! R22 R(10,25) 1.3445 estimate D2E/DX2 ! ! R23 R(11,22) 1.3592 estimate D2E/DX2 ! ! R24 R(11,26) 1.3603 estimate D2E/DX2 ! ! R25 R(12,23) 1.3571 estimate D2E/DX2 ! ! R26 R(12,26) 1.3606 estimate D2E/DX2 ! ! R27 R(13,15) 1.555 estimate D2E/DX2 ! ! R28 R(13,21) 1.4544 estimate D2E/DX2 ! ! R29 R(13,34) 1.0937 estimate D2E/DX2 ! ! R30 R(14,15) 1.549 estimate D2E/DX2 ! ! R31 R(14,35) 1.0921 estimate D2E/DX2 ! ! R32 R(14,36) 1.0907 estimate D2E/DX2 ! ! R33 R(15,37) 1.0948 estimate D2E/DX2 ! ! R34 R(15,38) 1.0944 estimate D2E/DX2 ! ! R35 R(16,18) 1.5463 estimate D2E/DX2 ! ! R36 R(16,39) 1.0919 estimate D2E/DX2 ! ! R37 R(16,40) 1.0929 estimate D2E/DX2 ! ! R38 R(17,19) 1.5441 estimate D2E/DX2 ! ! R39 R(17,41) 1.0983 estimate D2E/DX2 ! ! R40 R(18,20) 1.5483 estimate D2E/DX2 ! ! R41 R(18,42) 1.0968 estimate D2E/DX2 ! ! R42 R(19,20) 1.5468 estimate D2E/DX2 ! ! R43 R(19,43) 1.093 estimate D2E/DX2 ! ! R44 R(20,44) 1.0942 estimate D2E/DX2 ! ! R45 R(22,24) 1.4087 estimate D2E/DX2 ! ! R46 R(23,24) 1.3955 estimate D2E/DX2 ! ! R47 R(25,45) 1.0224 estimate D2E/DX2 ! ! R48 R(26,46) 1.0191 estimate D2E/DX2 ! ! A1 A(14,1,16) 100.6934 estimate D2E/DX2 ! ! A2 A(19,2,27) 105.139 estimate D2E/DX2 ! ! A3 A(20,3,28) 105.2789 estimate D2E/DX2 ! ! A4 A(21,4,29) 120.8152 estimate D2E/DX2 ! ! A5 A(17,5,18) 108.0226 estimate D2E/DX2 ! ! A6 A(13,7,30) 107.6757 estimate D2E/DX2 ! ! A7 A(13,7,31) 107.5719 estimate D2E/DX2 ! ! A8 A(30,7,31) 106.7257 estimate D2E/DX2 ! ! A9 A(22,8,32) 119.9414 estimate D2E/DX2 ! ! A10 A(22,8,33) 120.4702 estimate D2E/DX2 ! ! A11 A(32,8,33) 119.5866 estimate D2E/DX2 ! ! A12 A(17,9,23) 127.8546 estimate D2E/DX2 ! ! A13 A(17,9,25) 126.8123 estimate D2E/DX2 ! ! A14 A(23,9,25) 105.3134 estimate D2E/DX2 ! ! A15 A(24,10,25) 105.4491 estimate D2E/DX2 ! ! A16 A(22,11,26) 122.3935 estimate D2E/DX2 ! ! A17 A(23,12,26) 120.2972 estimate D2E/DX2 ! ! A18 A(7,13,15) 108.7304 estimate D2E/DX2 ! ! A19 A(7,13,21) 107.5077 estimate D2E/DX2 ! ! A20 A(7,13,34) 107.104 estimate D2E/DX2 ! ! A21 A(15,13,21) 117.314 estimate D2E/DX2 ! ! A22 A(15,13,34) 107.4358 estimate D2E/DX2 ! ! A23 A(21,13,34) 108.33 estimate D2E/DX2 ! ! A24 A(1,14,15) 109.8901 estimate D2E/DX2 ! ! A25 A(1,14,35) 108.9524 estimate D2E/DX2 ! ! A26 A(1,14,36) 108.2552 estimate D2E/DX2 ! ! A27 A(15,14,35) 110.5128 estimate D2E/DX2 ! ! A28 A(15,14,36) 110.6582 estimate D2E/DX2 ! ! A29 A(35,14,36) 108.5152 estimate D2E/DX2 ! ! A30 A(13,15,14) 115.4641 estimate D2E/DX2 ! ! A31 A(13,15,37) 108.3567 estimate D2E/DX2 ! ! A32 A(13,15,38) 108.8508 estimate D2E/DX2 ! ! A33 A(14,15,37) 107.527 estimate D2E/DX2 ! ! A34 A(14,15,38) 109.3609 estimate D2E/DX2 ! ! A35 A(37,15,38) 106.9479 estimate D2E/DX2 ! ! A36 A(1,16,18) 109.5804 estimate D2E/DX2 ! ! A37 A(1,16,39) 109.0881 estimate D2E/DX2 ! ! A38 A(1,16,40) 109.4103 estimate D2E/DX2 ! ! A39 A(18,16,39) 110.2666 estimate D2E/DX2 ! ! A40 A(18,16,40) 109.836 estimate D2E/DX2 ! ! A41 A(39,16,40) 108.6376 estimate D2E/DX2 ! ! A42 A(5,17,9) 108.9735 estimate D2E/DX2 ! ! A43 A(5,17,19) 103.1341 estimate D2E/DX2 ! ! A44 A(5,17,41) 108.0724 estimate D2E/DX2 ! ! A45 A(9,17,19) 117.2406 estimate D2E/DX2 ! ! A46 A(9,17,41) 109.9652 estimate D2E/DX2 ! ! A47 A(19,17,41) 108.9491 estimate D2E/DX2 ! ! A48 A(5,18,16) 109.5514 estimate D2E/DX2 ! ! A49 A(5,18,20) 105.0159 estimate D2E/DX2 ! ! A50 A(5,18,42) 108.0444 estimate D2E/DX2 ! ! A51 A(16,18,20) 116.389 estimate D2E/DX2 ! ! A52 A(16,18,42) 108.1426 estimate D2E/DX2 ! ! A53 A(20,18,42) 109.4141 estimate D2E/DX2 ! ! A54 A(2,19,17) 111.7704 estimate D2E/DX2 ! ! A55 A(2,19,20) 114.4252 estimate D2E/DX2 ! ! A56 A(2,19,43) 107.0426 estimate D2E/DX2 ! ! A57 A(17,19,20) 104.0031 estimate D2E/DX2 ! ! A58 A(17,19,43) 110.6329 estimate D2E/DX2 ! ! A59 A(20,19,43) 108.97 estimate D2E/DX2 ! ! A60 A(3,20,18) 110.9164 estimate D2E/DX2 ! ! A61 A(3,20,19) 113.247 estimate D2E/DX2 ! ! A62 A(3,20,44) 106.9657 estimate D2E/DX2 ! ! A63 A(18,20,19) 104.2079 estimate D2E/DX2 ! ! A64 A(18,20,44) 111.7644 estimate D2E/DX2 ! ! A65 A(19,20,44) 109.828 estimate D2E/DX2 ! ! A66 A(4,21,6) 115.281 estimate D2E/DX2 ! ! A67 A(4,21,13) 121.1063 estimate D2E/DX2 ! ! A68 A(6,21,13) 123.6114 estimate D2E/DX2 ! ! A69 A(8,22,11) 119.2699 estimate D2E/DX2 ! ! A70 A(8,22,24) 122.5037 estimate D2E/DX2 ! ! A71 A(11,22,24) 118.2261 estimate D2E/DX2 ! ! A72 A(9,23,12) 131.3453 estimate D2E/DX2 ! ! A73 A(9,23,24) 107.9663 estimate D2E/DX2 ! ! A74 A(12,23,24) 120.6882 estimate D2E/DX2 ! ! A75 A(10,24,22) 132.6073 estimate D2E/DX2 ! ! A76 A(10,24,23) 108.7634 estimate D2E/DX2 ! ! A77 A(22,24,23) 118.6281 estimate D2E/DX2 ! ! A78 A(9,25,10) 112.4967 estimate D2E/DX2 ! ! A79 A(9,25,45) 124.8873 estimate D2E/DX2 ! ! A80 A(10,25,45) 122.6147 estimate D2E/DX2 ! ! A81 A(11,26,12) 119.7546 estimate D2E/DX2 ! ! A82 A(11,26,46) 120.1957 estimate D2E/DX2 ! ! A83 A(12,26,46) 120.0496 estimate D2E/DX2 ! ! D1 D(16,1,14,15) 173.5216 estimate D2E/DX2 ! ! D2 D(16,1,14,35) -65.2637 estimate D2E/DX2 ! ! D3 D(16,1,14,36) 52.5646 estimate D2E/DX2 ! ! D4 D(14,1,16,18) -176.9341 estimate D2E/DX2 ! ! D5 D(14,1,16,39) 62.2602 estimate D2E/DX2 ! ! D6 D(14,1,16,40) -56.4571 estimate D2E/DX2 ! ! D7 D(27,2,19,17) 57.8233 estimate D2E/DX2 ! ! D8 D(27,2,19,20) 175.6983 estimate D2E/DX2 ! ! D9 D(27,2,19,43) -63.4618 estimate D2E/DX2 ! ! D10 D(28,3,20,18) -58.5994 estimate D2E/DX2 ! ! D11 D(28,3,20,19) -175.3528 estimate D2E/DX2 ! ! D12 D(28,3,20,44) 63.5148 estimate D2E/DX2 ! ! D13 D(29,4,21,6) 179.5654 estimate D2E/DX2 ! ! D14 D(29,4,21,13) -0.0182 estimate D2E/DX2 ! ! D15 D(18,5,17,9) -166.3831 estimate D2E/DX2 ! ! D16 D(18,5,17,19) -41.1257 estimate D2E/DX2 ! ! D17 D(18,5,17,41) 74.1451 estimate D2E/DX2 ! ! D18 D(17,5,18,16) 160.8557 estimate D2E/DX2 ! ! D19 D(17,5,18,20) 35.1519 estimate D2E/DX2 ! ! D20 D(17,5,18,42) -81.5492 estimate D2E/DX2 ! ! D21 D(30,7,13,15) 58.1727 estimate D2E/DX2 ! ! D22 D(30,7,13,21) -173.8738 estimate D2E/DX2 ! ! D23 D(30,7,13,34) -57.6363 estimate D2E/DX2 ! ! D24 D(31,7,13,15) 172.8653 estimate D2E/DX2 ! ! D25 D(31,7,13,21) -59.1812 estimate D2E/DX2 ! ! D26 D(31,7,13,34) 57.0563 estimate D2E/DX2 ! ! D27 D(32,8,22,11) 10.262 estimate D2E/DX2 ! ! D28 D(32,8,22,24) -169.9675 estimate D2E/DX2 ! ! D29 D(33,8,22,11) -169.2592 estimate D2E/DX2 ! ! D30 D(33,8,22,24) 10.5113 estimate D2E/DX2 ! ! D31 D(23,9,17,5) 56.9885 estimate D2E/DX2 ! ! D32 D(23,9,17,19) -59.5798 estimate D2E/DX2 ! ! D33 D(23,9,17,41) 175.2774 estimate D2E/DX2 ! ! D34 D(25,9,17,5) -121.1571 estimate D2E/DX2 ! ! D35 D(25,9,17,19) 122.2746 estimate D2E/DX2 ! ! D36 D(25,9,17,41) -2.8682 estimate D2E/DX2 ! ! D37 D(17,9,23,12) 2.4276 estimate D2E/DX2 ! ! D38 D(17,9,23,24) -177.4193 estimate D2E/DX2 ! ! D39 D(25,9,23,12) -179.1116 estimate D2E/DX2 ! ! D40 D(25,9,23,24) 1.0415 estimate D2E/DX2 ! ! D41 D(17,9,25,10) 177.4935 estimate D2E/DX2 ! ! D42 D(17,9,25,45) -2.1072 estimate D2E/DX2 ! ! D43 D(23,9,25,10) -0.9885 estimate D2E/DX2 ! ! D44 D(23,9,25,45) 179.4108 estimate D2E/DX2 ! ! D45 D(25,10,24,22) 179.7665 estimate D2E/DX2 ! ! D46 D(25,10,24,23) 0.17 estimate D2E/DX2 ! ! D47 D(24,10,25,9) 0.5108 estimate D2E/DX2 ! ! D48 D(24,10,25,45) -179.878 estimate D2E/DX2 ! ! D49 D(26,11,22,8) 178.8001 estimate D2E/DX2 ! ! D50 D(26,11,22,24) -0.9802 estimate D2E/DX2 ! ! D51 D(22,11,26,12) 0.0484 estimate D2E/DX2 ! ! D52 D(22,11,26,46) -179.8801 estimate D2E/DX2 ! ! D53 D(26,12,23,9) 179.5344 estimate D2E/DX2 ! ! D54 D(26,12,23,24) -0.6349 estimate D2E/DX2 ! ! D55 D(23,12,26,11) 0.7791 estimate D2E/DX2 ! ! D56 D(23,12,26,46) -179.2923 estimate D2E/DX2 ! ! D57 D(7,13,15,14) -173.9839 estimate D2E/DX2 ! ! D58 D(7,13,15,37) -53.3564 estimate D2E/DX2 ! ! D59 D(7,13,15,38) 62.6089 estimate D2E/DX2 ! ! D60 D(21,13,15,14) 63.8327 estimate D2E/DX2 ! ! D61 D(21,13,15,37) -175.5398 estimate D2E/DX2 ! ! D62 D(21,13,15,38) -59.5745 estimate D2E/DX2 ! ! D63 D(34,13,15,14) -58.3892 estimate D2E/DX2 ! ! D64 D(34,13,15,37) 62.2383 estimate D2E/DX2 ! ! D65 D(34,13,15,38) 178.2036 estimate D2E/DX2 ! ! D66 D(7,13,21,4) 65.1055 estimate D2E/DX2 ! ! D67 D(7,13,21,6) -114.4424 estimate D2E/DX2 ! ! D68 D(15,13,21,4) -172.083 estimate D2E/DX2 ! ! D69 D(15,13,21,6) 8.3691 estimate D2E/DX2 ! ! D70 D(34,13,21,4) -50.323 estimate D2E/DX2 ! ! D71 D(34,13,21,6) 130.1291 estimate D2E/DX2 ! ! D72 D(1,14,15,13) -178.0728 estimate D2E/DX2 ! ! D73 D(1,14,15,37) 60.8499 estimate D2E/DX2 ! ! D74 D(1,14,15,38) -54.9349 estimate D2E/DX2 ! ! D75 D(35,14,15,13) 61.6535 estimate D2E/DX2 ! ! D76 D(35,14,15,37) -59.4238 estimate D2E/DX2 ! ! D77 D(35,14,15,38) -175.2087 estimate D2E/DX2 ! ! D78 D(36,14,15,13) -58.5728 estimate D2E/DX2 ! ! D79 D(36,14,15,37) -179.6501 estimate D2E/DX2 ! ! D80 D(36,14,15,38) 64.5651 estimate D2E/DX2 ! ! D81 D(1,16,18,5) 62.1005 estimate D2E/DX2 ! ! D82 D(1,16,18,20) -179.0098 estimate D2E/DX2 ! ! D83 D(1,16,18,42) -55.4332 estimate D2E/DX2 ! ! D84 D(39,16,18,5) -177.8107 estimate D2E/DX2 ! ! D85 D(39,16,18,20) -58.921 estimate D2E/DX2 ! ! D86 D(39,16,18,42) 64.6556 estimate D2E/DX2 ! ! D87 D(40,16,18,5) -58.1173 estimate D2E/DX2 ! ! D88 D(40,16,18,20) 60.7724 estimate D2E/DX2 ! ! D89 D(40,16,18,42) -175.6509 estimate D2E/DX2 ! ! D90 D(5,17,19,2) 153.7807 estimate D2E/DX2 ! ! D91 D(5,17,19,20) 29.8288 estimate D2E/DX2 ! ! D92 D(5,17,19,43) -87.0365 estimate D2E/DX2 ! ! D93 D(9,17,19,2) -86.5074 estimate D2E/DX2 ! ! D94 D(9,17,19,20) 149.5406 estimate D2E/DX2 ! ! D95 D(9,17,19,43) 32.6754 estimate D2E/DX2 ! ! D96 D(41,17,19,2) 39.1406 estimate D2E/DX2 ! ! D97 D(41,17,19,20) -84.8113 estimate D2E/DX2 ! ! D98 D(41,17,19,43) 158.3235 estimate D2E/DX2 ! ! D99 D(5,18,20,3) -136.3465 estimate D2E/DX2 ! ! D100 D(5,18,20,19) -14.1627 estimate D2E/DX2 ! ! D101 D(5,18,20,44) 104.3818 estimate D2E/DX2 ! ! D102 D(16,18,20,3) 102.3291 estimate D2E/DX2 ! ! D103 D(16,18,20,19) -135.4871 estimate D2E/DX2 ! ! D104 D(16,18,20,44) -16.9426 estimate D2E/DX2 ! ! D105 D(42,18,20,3) -20.5881 estimate D2E/DX2 ! ! D106 D(42,18,20,19) 101.5958 estimate D2E/DX2 ! ! D107 D(42,18,20,44) -139.8597 estimate D2E/DX2 ! ! D108 D(2,19,20,3) -10.9835 estimate D2E/DX2 ! ! D109 D(2,19,20,18) -131.6189 estimate D2E/DX2 ! ! D110 D(2,19,20,44) 108.5208 estimate D2E/DX2 ! ! D111 D(17,19,20,3) 111.2302 estimate D2E/DX2 ! ! D112 D(17,19,20,18) -9.4051 estimate D2E/DX2 ! ! D113 D(17,19,20,44) -129.2655 estimate D2E/DX2 ! ! D114 D(43,19,20,3) -130.7515 estimate D2E/DX2 ! ! D115 D(43,19,20,18) 108.6132 estimate D2E/DX2 ! ! D116 D(43,19,20,44) -11.2472 estimate D2E/DX2 ! ! D117 D(8,22,24,10) 1.7525 estimate D2E/DX2 ! ! D118 D(8,22,24,23) -178.6828 estimate D2E/DX2 ! ! D119 D(11,22,24,10) -178.4747 estimate D2E/DX2 ! ! D120 D(11,22,24,23) 1.09 estimate D2E/DX2 ! ! D121 D(9,23,24,10) -0.7799 estimate D2E/DX2 ! ! D122 D(9,23,24,22) 179.5585 estimate D2E/DX2 ! ! D123 D(12,23,24,10) 179.3538 estimate D2E/DX2 ! ! D124 D(12,23,24,22) -0.3079 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 265 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.291620 0.000000 3 O 4.936570 2.711510 0.000000 4 O 6.023486 11.610094 10.191049 0.000000 5 O 3.082410 3.568935 3.501245 8.500796 0.000000 6 O 4.628400 9.908947 8.812659 2.067321 6.722419 7 N 5.197614 11.428325 9.957578 2.869573 8.052370 8 N 8.658834 7.320033 9.173776 11.853674 6.438333 9 N 5.285775 3.260574 4.771159 10.288140 2.330914 10 N 7.046130 5.050410 6.948179 11.601732 4.405539 11 N 7.388433 6.444701 7.923621 10.211339 5.344789 12 N 5.491722 4.478975 5.609181 9.196569 3.202909 13 C 4.200288 10.298863 8.762514 2.336585 7.045775 14 C 1.806171 7.714606 6.151116 4.317779 4.617396 15 C 2.750532 8.977469 7.529242 3.705260 5.654663 16 C 1.809638 4.980675 3.467446 6.834436 2.433580 17 C 4.472922 2.459803 3.399851 9.890281 1.427694 18 C 2.746196 3.585984 2.452368 8.297823 1.431590 19 C 5.064633 1.425910 2.484835 10.225600 2.329031 20 C 4.198877 2.499967 1.427762 9.332447 2.365421 21 C 4.857320 10.551805 9.195569 1.225685 7.352497 22 C 7.544420 6.234533 7.957356 10.924332 5.259793 23 C 5.647163 4.083295 5.574500 9.963707 2.970997 24 C 6.731062 5.093349 6.850905 10.820497 4.180785 25 C 6.231837 3.995084 5.772057 11.283207 3.442639 26 C 6.446376 5.697516 6.876848 9.335042 4.488901 27 H 6.818696 0.980252 3.672218 12.095895 3.882981 28 H 4.629040 3.683755 0.980566 9.681870 3.862816 29 H 6.445493 12.183373 10.625655 0.880143 9.085087 30 H 5.183635 11.475119 9.896758 3.773343 8.141121 31 H 6.087863 12.279946 10.739475 2.569295 8.951763 32 H 9.316141 8.043101 9.888611 12.122304 7.191408 33 H 8.893652 7.489614 9.409397 12.334607 6.640118 34 H 4.498343 10.503494 8.727178 2.588566 7.438209 35 H 2.395016 7.943434 6.056553 4.520279 5.161567 36 H 2.384547 7.649068 6.272495 3.995897 4.621086 37 H 2.909185 9.184270 7.611413 4.491746 5.923224 38 H 2.884116 8.925354 7.786005 4.021172 5.443802 39 H 2.399855 5.363486 3.341895 6.918417 3.377598 40 H 2.404925 5.159713 3.980726 6.478128 2.674675 41 H 4.750785 2.569372 3.415615 10.488199 2.053607 42 H 2.863311 3.871596 2.476829 8.735916 2.055522 43 H 5.487310 2.035030 3.261725 10.150968 2.812688 44 H 4.454320 3.143556 2.036540 8.968422 3.007956 45 H 6.521571 4.091700 5.833377 11.858757 3.832348 46 H 6.641646 6.223944 7.164082 8.946910 5.003766 6 7 8 9 10 6 O 0.000000 7 N 3.287868 0.000000 8 N 9.795458 11.886087 0.000000 9 N 8.342636 9.921336 4.602787 0.000000 10 N 9.574563 11.150440 3.021875 2.242033 0.000000 11 N 8.175189 10.639219 2.303438 4.050752 3.676357 12 N 7.199511 9.486951 4.073273 2.464575 3.503303 13 C 2.361168 1.471822 11.200896 9.010353 10.420100 14 C 3.209473 3.877053 9.652003 6.760598 8.461391 15 C 2.872669 2.460497 10.157658 7.650809 9.099338 16 C 5.393109 6.624173 8.413033 4.697115 6.766339 17 C 8.073188 9.464807 6.002312 1.435896 3.626782 18 C 6.735989 7.901603 7.787141 3.571284 5.748469 19 C 8.495747 10.118091 6.745191 2.544743 4.666848 20 C 7.788939 9.241156 7.948911 3.717434 5.949361 21 C 1.221698 2.359999 10.888160 9.154200 10.478550 22 C 8.859681 11.020376 1.310307 3.538848 2.516297 23 C 7.949559 9.891634 3.628250 1.347684 2.223223 24 C 8.767165 10.667971 2.384352 2.218972 1.339098 25 C 9.318741 10.708737 4.279000 1.351988 1.344529 26 C 7.328921 9.888440 3.563151 3.658938 4.073567 27 H 10.306387 11.901313 6.651822 2.927949 4.383449 28 H 8.455393 9.448373 9.851392 5.475558 7.690300 29 H 2.879963 2.761190 12.666273 10.957123 12.316429 30 H 4.159315 1.022394 12.315494 10.079185 11.352918 31 H 3.613150 1.022267 12.692894 10.834175 12.074317 32 H 10.084777 12.316646 0.936104 5.433050 3.946527 33 H 10.277620 12.165084 0.935337 4.700077 2.777755 34 H 3.098168 2.075885 12.006201 9.534851 11.097121 35 H 3.834090 4.191966 10.558632 7.411920 9.252750 36 H 2.609876 4.241194 9.187893 6.617026 8.280691 37 H 3.928906 2.630972 10.740261 7.973775 9.437553 38 H 2.806004 2.712459 9.381374 7.221544 8.458910 39 H 5.743035 6.784997 9.441493 5.616104 7.751880 40 H 4.914432 6.679947 7.953420 4.672178 6.663574 41 H 8.737767 9.799095 6.634416 2.084436 3.932828 42 H 7.287566 8.013488 8.440502 4.051328 6.137497 43 H 8.370864 10.317228 6.251706 2.677239 4.616240 44 H 7.479271 9.205207 8.176957 4.330971 6.518497 45 H 9.945779 11.080879 5.103830 2.110532 2.082029 46 H 7.007309 9.790418 4.371795 4.515100 5.090820 11 12 13 14 15 11 N 0.000000 12 N 2.353454 0.000000 13 C 9.763446 8.447370 0.000000 14 C 8.146222 6.418991 2.624616 0.000000 15 C 8.836749 7.372860 1.554974 1.549018 0.000000 16 C 6.896513 4.710671 5.402399 2.783884 4.189793 17 C 5.171967 3.127743 8.472933 6.033327 7.075436 18 C 6.514952 4.231453 6.783731 4.186680 5.441303 19 C 5.597142 3.401963 8.972528 6.418990 7.682449 20 C 6.578835 4.239115 8.027271 5.413228 6.793538 21 C 9.310963 8.204163 1.454431 3.220943 2.570771 22 C 1.359196 2.763903 10.232175 8.540134 9.165337 23 C 2.720393 1.357050 8.958206 6.869308 7.731227 24 C 2.375508 2.392060 9.857706 7.950458 8.645761 25 C 4.440872 3.487299 9.925321 7.786667 8.523367 26 C 1.360272 1.360633 8.886731 7.130091 7.974474 27 H 5.998123 4.287641 10.815580 8.281902 9.475072 28 H 8.498754 6.150448 8.236697 5.674824 7.072616 29 H 11.045432 9.964861 2.476790 4.704348 3.992248 30 H 11.151068 9.880947 2.031093 4.038115 2.609619 31 H 11.377118 10.272153 2.029722 4.626768 3.341239 32 H 2.476840 4.593352 11.635052 10.192932 10.679551 33 H 3.151540 4.636788 11.548129 9.994791 10.440293 34 H 10.482782 9.011523 1.093696 2.830315 2.152506 35 H 8.982954 7.125230 2.900836 1.092066 2.185775 36 H 7.517773 5.887725 2.879351 1.090696 2.186587 37 H 9.554582 8.006358 2.165393 2.149326 1.094839 38 H 8.194634 6.932308 2.171506 2.172847 1.094427 39 H 7.860107 5.633204 5.508225 2.961261 4.440675 40 H 6.233061 4.122663 5.381031 2.912151 4.338513 41 H 6.086539 4.175420 8.886555 6.451048 7.416841 42 H 7.375538 5.149796 7.000507 4.460321 5.584129 43 H 4.878920 2.736569 9.124517 6.649445 7.934517 44 H 6.552113 4.237434 7.897452 5.343548 6.815455 45 H 5.451726 4.450698 10.349170 8.184983 8.887055 46 H 2.069613 2.068461 8.730695 7.086499 7.964719 16 17 18 19 20 16 C 0.000000 17 C 3.663383 0.000000 18 C 1.546349 2.313542 0.000000 19 C 3.737521 1.544090 2.442417 0.000000 20 C 2.629960 2.435701 1.548296 1.546793 0.000000 21 C 5.778499 8.752348 7.199633 9.167445 8.312132 22 C 7.175373 4.873892 6.567014 5.545780 6.696326 23 C 5.043258 2.500616 4.230439 3.218181 4.332370 24 C 6.336154 3.623000 5.520726 4.459094 5.673304 25 C 5.872491 2.493215 4.691936 3.655422 4.892808 26 C 5.767911 4.476760 5.494466 4.694868 5.496229 27 H 5.625657 2.567036 4.218585 1.929817 3.305458 28 H 3.184076 4.076397 2.563901 3.296833 1.933357 29 H 7.314231 10.491875 8.797909 10.820706 9.852788 30 H 6.705119 9.537709 7.914978 10.223734 9.298124 31 H 7.408092 10.372245 8.751322 10.957506 10.035955 32 H 9.049440 6.804660 8.509496 7.452684 8.631969 33 H 8.746723 6.130909 8.028187 7.004963 8.249562 34 H 5.527622 8.858399 6.969392 9.221649 8.130271 35 H 2.987473 6.525352 4.441279 6.724198 5.525236 36 H 2.857279 6.009381 4.307598 6.287560 5.367801 37 H 4.503260 7.306854 5.623831 7.973754 7.037544 38 H 4.426626 6.833420 5.513175 7.606930 6.918879 39 H 1.091874 4.457678 2.180157 4.268992 2.886592 40 H 1.092873 3.859372 2.175425 3.809640 2.894125 41 H 4.128897 1.098253 2.656435 2.166039 2.867950 42 H 2.156482 2.722534 1.096805 3.032771 2.174657 43 H 4.086636 2.183621 3.085371 1.092976 2.164789 44 H 2.689774 3.241529 2.202460 2.176698 1.094196 45 H 6.239115 2.814600 4.946205 3.995732 5.168577 46 H 5.886402 5.146004 5.830371 5.168636 5.776820 21 22 23 24 25 21 C 0.000000 22 C 9.940008 0.000000 23 C 8.890344 2.411557 0.000000 24 C 9.753345 1.408717 1.395482 0.000000 25 C 10.124414 3.531173 2.146282 2.135453 0.000000 26 C 8.438301 2.383014 2.357100 2.755823 4.443909 27 H 11.020535 5.655669 3.709096 4.516351 3.435636 28 H 8.728576 8.610373 6.225400 7.541514 6.520069 29 H 1.839078 11.730287 10.699090 11.578265 11.946921 30 H 3.238400 11.440707 10.182597 10.977058 10.822492 31 H 2.531419 11.830432 10.752838 11.538900 11.655888 32 H 11.217454 1.953869 4.362170 3.223529 5.189052 33 H 11.328897 1.958243 3.946915 2.576363 4.112667 34 H 2.076550 10.978772 9.552518 10.544576 10.509799 35 H 3.604358 9.403538 7.601976 8.763095 8.484653 36 H 2.946058 8.059657 6.525548 7.612102 7.719750 37 H 3.466642 9.763952 8.220293 9.126125 8.765881 38 H 2.832444 8.467227 7.226012 8.010410 7.998443 39 H 5.958289 8.185500 6.012806 7.339831 6.796559 40 H 5.475623 6.692021 4.725052 6.028931 5.935250 41 H 9.320945 5.617285 3.368348 4.268138 2.622012 42 H 7.616005 7.281550 4.937850 6.126995 4.961611 43 H 9.145613 5.015456 2.875220 4.134717 3.868012 44 H 8.033100 6.884648 4.654320 6.036903 5.602768 45 H 10.673401 4.483446 3.135178 3.115032 1.022386 46 H 8.144136 3.298476 3.278543 3.774886 5.406210 26 27 28 29 30 26 C 0.000000 27 H 5.428324 0.000000 28 H 7.385155 4.638798 0.000000 29 H 10.155660 12.707280 10.057195 0.000000 30 H 10.395895 11.977751 9.352698 3.554668 0.000000 31 H 10.608064 12.773304 10.189158 2.199739 1.640699 32 H 3.831760 7.379175 10.552775 12.955850 12.805380 33 H 4.326781 6.775113 10.110643 13.125573 12.537470 34 H 9.518180 11.100584 8.099908 2.462004 2.319036 35 H 7.890456 8.609517 5.431052 4.758868 4.230920 36 H 6.455239 8.175798 5.866556 4.539735 4.631378 37 H 8.720352 9.710633 7.111697 4.609596 2.337075 38 H 7.457198 9.319468 7.454952 4.435631 2.987439 39 H 6.674725 6.130503 2.772667 7.305241 6.801254 40 H 5.026571 5.728610 3.799321 7.049544 6.923030 41 H 5.504685 2.690857 4.102286 11.036158 9.762036 42 H 6.445697 4.531601 2.490964 9.159260 7.886743 43 H 3.902710 2.261140 3.994976 10.800454 10.526796 44 H 5.344169 3.912836 2.264704 9.506549 9.349052 45 H 5.457989 3.547174 6.591879 12.479622 11.105034 46 H 1.019084 6.055912 7.588925 9.782277 10.367651 31 32 33 34 35 31 H 0.000000 32 H 13.080342 0.000000 33 H 13.007239 1.617329 0.000000 34 H 2.313729 12.456971 12.368783 0.000000 35 H 4.810876 11.107768 10.912980 2.674178 0.000000 36 H 4.888207 9.655566 9.618508 3.181782 1.771642 37 H 3.542954 11.322112 10.946527 2.473896 2.482685 38 H 3.664022 9.891343 9.634467 3.053347 3.079274 39 H 7.492283 10.066849 9.789199 5.414918 2.750005 40 H 7.404556 8.507670 8.388913 5.578613 3.243209 41 H 10.739637 7.491637 6.624991 9.238201 6.884837 42 H 8.894650 9.218500 8.579327 7.132215 4.619266 43 H 11.114894 6.867535 6.635457 9.410396 7.003330 44 H 9.926381 8.772333 8.588482 7.951009 5.388930 45 H 12.054822 6.027446 4.803999 10.899885 8.833009 46 H 10.436131 4.481515 5.197563 9.325819 7.800562 36 37 38 39 40 36 H 0.000000 37 H 3.063654 0.000000 38 H 2.545001 1.759264 0.000000 39 H 3.139119 4.658247 4.914185 0.000000 40 H 2.561757 4.889812 4.489301 1.774616 0.000000 41 H 6.596585 7.491047 7.201314 4.818719 4.564516 42 H 4.825845 5.551068 5.707316 2.521244 3.062975 43 H 6.337952 8.361153 7.818059 4.656628 3.856712 44 H 5.124069 7.184856 7.005112 2.794036 2.617643 45 H 8.240888 9.009866 8.394310 7.100414 6.463312 46 H 6.292471 8.794814 7.510490 6.711019 5.008289 41 42 43 44 45 41 H 0.000000 42 H 2.608690 0.000000 43 H 3.053708 3.891448 0.000000 44 H 3.863380 3.014263 2.282214 0.000000 45 H 2.518493 4.997248 4.426307 6.011752 0.000000 46 H 6.217668 6.852025 4.290119 5.434702 6.409708 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.085123 1.243172 0.907540 2 8 0 3.719094 3.100783 -0.656050 3 8 0 1.320557 4.348764 -0.860614 4 8 0 -6.772737 -1.828894 -1.299511 5 8 0 0.973169 1.155580 0.532805 6 8 0 -4.742586 -2.045623 -0.974961 7 7 0 -6.713592 -1.055453 1.463230 8 7 0 4.738547 -4.065891 0.431323 9 7 0 3.098839 0.223362 0.746473 10 7 0 4.431679 -1.325949 1.668367 11 7 0 3.330810 -3.306878 -1.226388 12 7 0 2.397706 -1.146841 -1.178387 13 6 0 -5.876243 -0.490301 0.392852 14 6 0 -3.602864 0.775055 0.047550 15 6 0 -4.544430 0.016153 1.015527 16 6 0 -1.113691 1.911271 -0.465323 17 6 0 2.370206 1.447730 0.568101 18 6 0 0.290679 2.314073 0.041327 19 6 0 2.600168 2.221716 -0.748059 20 6 0 1.249689 2.930240 -1.006460 21 6 0 -5.783134 -1.487049 -0.662227 22 6 0 4.007143 -3.099065 -0.065871 23 6 0 3.063652 -0.880084 -0.026457 24 6 0 3.886854 -1.842534 0.559544 25 6 0 3.946150 -0.075269 1.756797 26 6 0 2.534674 -2.356491 -1.786095 27 1 0 4.478175 2.525560 -0.424082 28 1 0 0.399659 4.666380 -0.972758 29 1 0 -7.561569 -1.477001 -1.130494 30 1 0 -6.866088 -0.321403 2.158360 31 1 0 -7.627114 -1.271896 1.058681 32 1 0 4.907734 -4.832961 -0.077861 33 1 0 5.088804 -3.999049 1.296023 34 1 0 -6.405194 0.381268 -0.003065 35 1 0 -4.088908 1.676962 -0.330514 36 1 0 -3.334201 0.144733 -0.801057 37 1 0 -4.785473 0.694424 1.840463 38 1 0 -4.010123 -0.835304 1.448318 39 1 0 -1.630154 2.779930 -0.878708 40 1 0 -1.022459 1.154023 -1.248025 41 1 0 2.556073 2.121536 1.415212 42 1 0 0.164739 3.013962 0.876358 43 1 0 2.802187 1.531080 -1.570741 44 1 0 0.915583 2.730712 -2.029117 45 1 0 4.198029 0.561221 2.516213 46 1 0 2.041264 -2.548958 -2.656747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2352557 0.0842140 0.0683394 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2498.8880457570 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) The electronic state of the initial guess is 1-A. 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) = -1648.22848404 A.U. after 15 cycles Convg = 0.9683D-08 -V/T = 2.0069 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86382 -19.21305 -19.16163 -19.15495 -19.15376 Alpha occ. eigenvalues -- -19.11206 -14.41060 -14.34434 -14.34288 -14.32299 Alpha occ. eigenvalues -- -14.31019 -14.30789 -10.31128 -10.29305 -10.26578 Alpha occ. eigenvalues -- -10.25321 -10.25234 -10.25108 -10.24943 -10.24815 Alpha occ. eigenvalues -- -10.24080 -10.23876 -10.22170 -10.21202 -10.20173 Alpha occ. eigenvalues -- -10.20134 -7.92575 -5.89110 -5.88728 -5.87991 Alpha occ. eigenvalues -- -1.17675 -1.07410 -1.04061 -1.02844 -1.01738 Alpha occ. eigenvalues -- -1.01019 -0.97817 -0.92747 -0.91864 -0.90353 Alpha occ. eigenvalues -- -0.83858 -0.82066 -0.78489 -0.76911 -0.76069 Alpha occ. eigenvalues -- -0.74375 -0.71681 -0.69701 -0.67537 -0.66014 Alpha occ. eigenvalues -- -0.64335 -0.62090 -0.60835 -0.59789 -0.58819 Alpha occ. eigenvalues -- -0.57717 -0.55828 -0.54587 -0.54185 -0.52817 Alpha occ. eigenvalues -- -0.50953 -0.50603 -0.50200 -0.49094 -0.48578 Alpha occ. eigenvalues -- -0.48356 -0.46561 -0.46188 -0.45754 -0.45447 Alpha occ. eigenvalues -- -0.44418 -0.44246 -0.43986 -0.43328 -0.42737 Alpha occ. eigenvalues -- -0.41999 -0.41407 -0.39679 -0.39108 -0.37908 Alpha occ. eigenvalues -- -0.37540 -0.36792 -0.35831 -0.35650 -0.34994 Alpha occ. eigenvalues -- -0.34315 -0.32302 -0.31040 -0.30517 -0.29960 Alpha occ. eigenvalues -- -0.29386 -0.28523 -0.27174 -0.27021 -0.26849 Alpha occ. eigenvalues -- -0.26466 -0.25512 -0.25001 -0.21647 -0.21507 Alpha occ. eigenvalues -- -0.20690 Alpha virt. eigenvalues -- -0.01942 0.00552 0.00852 0.03343 0.03521 Alpha virt. eigenvalues -- 0.03912 0.04844 0.07141 0.08308 0.08888 Alpha virt. eigenvalues -- 0.09544 0.10121 0.10454 0.11047 0.12484 Alpha virt. eigenvalues -- 0.12959 0.14100 0.14542 0.14734 0.15528 Alpha virt. eigenvalues -- 0.15558 0.16113 0.16272 0.17311 0.17608 Alpha virt. eigenvalues -- 0.17708 0.17758 0.18794 0.19564 0.19849 Alpha virt. eigenvalues -- 0.20713 0.21353 0.21739 0.22604 0.23423 Alpha virt. eigenvalues -- 0.24101 0.25220 0.25852 0.26674 0.28046 Alpha virt. eigenvalues -- 0.28230 0.29346 0.31304 0.33035 0.34635 Alpha virt. eigenvalues -- 0.35011 0.36636 0.37212 0.37290 0.38728 Alpha virt. eigenvalues -- 0.39696 0.40362 0.40916 0.41872 0.43616 Alpha virt. eigenvalues -- 0.45754 0.46165 0.48871 0.49343 0.51621 Alpha virt. eigenvalues -- 0.51927 0.52851 0.53570 0.53778 0.55308 Alpha virt. eigenvalues -- 0.56102 0.57281 0.57709 0.57905 0.58724 Alpha virt. eigenvalues -- 0.58890 0.59034 0.59580 0.59785 0.60207 Alpha virt. eigenvalues -- 0.61252 0.61415 0.62299 0.62900 0.63272 Alpha virt. eigenvalues -- 0.63666 0.64323 0.65408 0.66035 0.67463 Alpha virt. eigenvalues -- 0.67901 0.68767 0.68893 0.70503 0.71438 Alpha virt. eigenvalues -- 0.71666 0.72225 0.72673 0.73362 0.75399 Alpha virt. eigenvalues -- 0.75999 0.77231 0.77509 0.79568 0.79935 Alpha virt. eigenvalues -- 0.81003 0.81655 0.82018 0.82292 0.82714 Alpha virt. eigenvalues -- 0.83352 0.83875 0.84381 0.84788 0.85492 Alpha virt. eigenvalues -- 0.85786 0.86618 0.87593 0.87785 0.88157 Alpha virt. eigenvalues -- 0.88802 0.89123 0.89595 0.90637 0.90688 Alpha virt. eigenvalues -- 0.90976 0.91326 0.91782 0.92419 0.93024 Alpha virt. eigenvalues -- 0.93531 0.93586 0.94605 0.95160 0.95636 Alpha virt. eigenvalues -- 0.96228 0.97342 0.97925 0.98257 0.99172 Alpha virt. eigenvalues -- 1.00013 1.01141 1.01430 1.02116 1.02810 Alpha virt. eigenvalues -- 1.03422 1.04260 1.05647 1.06681 1.07548 Alpha virt. eigenvalues -- 1.08552 1.08612 1.11074 1.11861 1.12267 Alpha virt. eigenvalues -- 1.13020 1.15687 1.16318 1.17716 1.17819 Alpha virt. eigenvalues -- 1.19751 1.23529 1.24034 1.26140 1.26939 Alpha virt. eigenvalues -- 1.28887 1.30443 1.31099 1.31814 1.32174 Alpha virt. eigenvalues -- 1.32965 1.33756 1.33914 1.37089 1.37498 Alpha virt. eigenvalues -- 1.39220 1.40243 1.41486 1.41705 1.43347 Alpha virt. eigenvalues -- 1.43740 1.45692 1.47625 1.48362 1.48735 Alpha virt. eigenvalues -- 1.52272 1.52660 1.54985 1.56786 1.59555 Alpha virt. eigenvalues -- 1.60009 1.60249 1.61424 1.61731 1.62139 Alpha virt. eigenvalues -- 1.63366 1.64872 1.65319 1.65784 1.69056 Alpha virt. eigenvalues -- 1.69713 1.71731 1.72626 1.74706 1.75738 Alpha virt. eigenvalues -- 1.76676 1.78445 1.79086 1.79520 1.80827 Alpha virt. eigenvalues -- 1.81801 1.83111 1.83330 1.84439 1.85240 Alpha virt. eigenvalues -- 1.86034 1.86370 1.86942 1.88496 1.89278 Alpha virt. eigenvalues -- 1.90004 1.90521 1.91394 1.92824 1.92910 Alpha virt. eigenvalues -- 1.94255 1.94747 1.95676 1.98436 1.99207 Alpha virt. eigenvalues -- 1.99902 2.00731 2.01175 2.03059 2.03637 Alpha virt. eigenvalues -- 2.04647 2.07729 2.09109 2.10825 2.11630 Alpha virt. eigenvalues -- 2.13491 2.15161 2.15678 2.16049 2.17634 Alpha virt. eigenvalues -- 2.19111 2.19849 2.20582 2.21670 2.22518 Alpha virt. eigenvalues -- 2.23243 2.23704 2.24343 2.26080 2.27176 Alpha virt. eigenvalues -- 2.29444 2.30172 2.31676 2.32478 2.33501 Alpha virt. eigenvalues -- 2.33857 2.34935 2.36882 2.37345 2.38252 Alpha virt. eigenvalues -- 2.39269 2.40345 2.41362 2.43839 2.45219 Alpha virt. eigenvalues -- 2.45785 2.48215 2.50686 2.51851 2.52281 Alpha virt. eigenvalues -- 2.53062 2.54025 2.57542 2.58362 2.59464 Alpha virt. eigenvalues -- 2.59802 2.61510 2.63120 2.64448 2.65323 Alpha virt. eigenvalues -- 2.66565 2.68197 2.70180 2.70581 2.72956 Alpha virt. eigenvalues -- 2.74043 2.75553 2.76275 2.77234 2.78928 Alpha virt. eigenvalues -- 2.80886 2.83311 2.84595 2.88143 2.91003 Alpha virt. eigenvalues -- 2.91641 2.92754 2.97961 3.00189 3.01128 Alpha virt. eigenvalues -- 3.02202 3.04439 3.09446 3.21707 3.23756 Alpha virt. eigenvalues -- 3.34174 3.49534 3.68168 3.77462 3.90006 Alpha virt. eigenvalues -- 3.94104 3.96004 3.96516 4.04193 4.06269 Alpha virt. eigenvalues -- 4.08746 4.14581 4.15452 4.18551 4.21232 Alpha virt. eigenvalues -- 4.25156 4.26254 4.31437 4.32387 4.33982 Alpha virt. eigenvalues -- 4.37529 4.46136 4.47898 4.50519 4.62019 Alpha virt. eigenvalues -- 4.62246 4.72502 4.79048 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.121224 2 O -0.615235 3 O -0.613380 4 O -0.457522 5 O -0.491035 6 O -0.472729 7 N -0.702342 8 N -0.731326 9 N -0.485751 10 N -0.547504 11 N -0.536707 12 N -0.543276 13 C -0.108953 14 C -0.430996 15 C -0.259150 16 C -0.439041 17 C 0.249837 18 C 0.120799 19 C 0.101004 20 C 0.083313 21 C 0.579726 22 C 0.477557 23 C 0.526618 24 C 0.220122 25 C 0.191917 26 C 0.180363 27 H 0.393779 28 H 0.390883 29 H 0.405973 30 H 0.310335 31 H 0.279572 32 H 0.340846 33 H 0.350363 34 H 0.120772 35 H 0.149749 36 H 0.203089 37 H 0.139537 38 H 0.195816 39 H 0.154771 40 H 0.194439 41 H 0.156872 42 H 0.148957 43 H 0.173208 44 H 0.142869 45 H 0.168650 46 H 0.161986 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.121224 2 O -0.221456 3 O -0.222497 4 O -0.051549 5 O -0.491035 6 O -0.472729 7 N -0.112434 8 N -0.040117 9 N -0.485751 10 N -0.547504 11 N -0.536707 12 N -0.543276 13 C 0.011819 14 C -0.078159 15 C 0.076203 16 C -0.089831 17 C 0.406709 18 C 0.269756 19 C 0.274212 20 C 0.226182 21 C 0.579726 22 C 0.477557 23 C 0.526618 24 C 0.220122 25 C 0.360567 26 C 0.342349 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 15138.7089 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0382 Y= 2.9885 Z= 0.6045 Tot= 5.8889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.156918326 RMS 0.017895578 Step number 1 out of a maximum of 265 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 0.00243 0.00289 Eigenvalues --- 0.00291 0.00742 0.00993 0.01217 0.01325 Eigenvalues --- 0.01349 0.01369 0.01811 0.01948 0.02094 Eigenvalues --- 0.02164 0.02215 0.02225 0.02259 0.02297 Eigenvalues --- 0.02360 0.02376 0.02395 0.02878 0.02878 Eigenvalues --- 0.03010 0.03188 0.03550 0.03998 0.04019 Eigenvalues --- 0.04233 0.04609 0.04701 0.04803 0.04879 Eigenvalues --- 0.04898 0.04923 0.05126 0.05183 0.05252 Eigenvalues --- 0.05588 0.05682 0.05779 0.06147 0.06353 Eigenvalues --- 0.07105 0.08085 0.08713 0.08900 0.10686 Eigenvalues --- 0.11002 0.11133 0.12493 0.13537 0.13602 Eigenvalues --- 0.13640 0.15469 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16964 0.17596 0.18899 0.19248 Eigenvalues --- 0.20082 0.21988 0.22017 0.22025 0.23226 Eigenvalues --- 0.23651 0.24984 0.24997 0.24998 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25372 Eigenvalues --- 0.25637 0.25937 0.26911 0.27233 0.27735 Eigenvalues --- 0.27942 0.27964 0.33876 0.34038 0.34259 Eigenvalues --- 0.34306 0.34332 0.34389 0.34471 0.34483 Eigenvalues --- 0.34575 0.34597 0.34732 0.35523 0.37670 Eigenvalues --- 0.38485 0.38872 0.39800 0.40154 0.41313 Eigenvalues --- 0.41583 0.43032 0.43958 0.43960 0.43978 Eigenvalues --- 0.44485 0.49430 0.50198 0.50830 0.51275 Eigenvalues --- 0.51336 0.51893 0.52934 0.53367 0.55704 Eigenvalues --- 0.56559 0.60948 0.61135 0.64410 0.76915 Eigenvalues --- 0.92908 0.946351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.396D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.009D-01. Angle between NR and scaled steps= 59.72 degrees. Angle between quadratic step and forces= 16.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03473195 RMS(Int)= 0.00040484 Iteration 2 RMS(Cart)= 0.00081426 RMS(Int)= 0.00004909 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00004908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41317 0.01196 0.00000 0.01820 0.01820 3.43137 R2 3.41972 0.01024 0.00000 0.01564 0.01564 3.43536 R3 2.69458 -0.00146 0.00000 -0.00179 -0.00179 2.69279 R4 1.85241 -0.00884 0.00000 -0.00967 -0.00967 1.84273 R5 2.69808 -0.00057 0.00000 -0.00070 -0.00070 2.69738 R6 1.85300 -0.00980 0.00000 -0.01072 -0.01072 1.84228 R7 2.31621 0.15692 0.00000 0.11799 0.11799 2.43420 R8 1.66323 0.11957 0.00000 0.10220 0.10220 1.76542 R9 2.69795 -0.00368 0.00000 -0.00506 -0.00505 2.69291 R10 2.70531 -0.00188 0.00000 -0.00247 -0.00246 2.70286 R11 2.30867 0.00766 0.00000 0.00569 0.00569 2.31436 R12 2.78134 0.01647 0.00000 0.02178 0.02178 2.80312 R13 1.93205 -0.00282 0.00000 -0.00335 -0.00335 1.92869 R14 1.93180 -0.00206 0.00000 -0.00245 -0.00245 1.92935 R15 2.47612 0.04868 0.00000 0.04658 0.04658 2.52270 R16 1.76898 0.08336 0.00000 0.08250 0.08250 1.85148 R17 1.76753 0.08421 0.00000 0.08319 0.08319 1.85072 R18 2.71345 0.00129 0.00000 0.00161 0.00161 2.71506 R19 2.54675 0.02655 0.00000 0.02852 0.02855 2.57531 R20 2.55489 0.03372 0.00000 0.03505 0.03504 2.58993 R21 2.53053 0.04040 0.00000 0.04131 0.04129 2.57182 R22 2.54079 -0.02689 0.00000 -0.02899 -0.02903 2.51176 R23 2.56851 -0.02261 0.00000 -0.02420 -0.02423 2.54428 R24 2.57054 -0.01137 0.00000 -0.01330 -0.01317 2.55737 R25 2.56445 -0.02665 0.00000 -0.02857 -0.02855 2.53590 R26 2.57122 -0.02971 0.00000 -0.03316 -0.03301 2.53822 R27 2.93848 -0.01478 0.00000 -0.02196 -0.02196 2.91651 R28 2.74848 0.04527 0.00000 0.05822 0.05822 2.80670 R29 2.06679 0.01128 0.00000 0.01514 0.01514 2.08193 R30 2.92722 -0.00948 0.00000 -0.01398 -0.01398 2.91324 R31 2.06371 0.00429 0.00000 0.00574 0.00574 2.06945 R32 2.06112 0.00216 0.00000 0.00289 0.00289 2.06401 R33 2.06894 0.00184 0.00000 0.00247 0.00247 2.07142 R34 2.06817 -0.00019 0.00000 -0.00025 -0.00025 2.06792 R35 2.92218 -0.01186 0.00000 -0.01742 -0.01742 2.90475 R36 2.06334 0.00395 0.00000 0.00529 0.00529 2.06864 R37 2.06523 0.00214 0.00000 0.00288 0.00288 2.06811 R38 2.91791 0.00007 0.00000 0.00006 0.00007 2.91797 R39 2.07540 0.00099 0.00000 0.00133 0.00133 2.07673 R40 2.92585 0.00252 0.00000 0.00405 0.00403 2.92989 R41 2.07266 0.00320 0.00000 0.00432 0.00432 2.07698 R42 2.92302 -0.00596 0.00000 -0.00830 -0.00832 2.91470 R43 2.06543 0.00179 0.00000 0.00240 0.00240 2.06783 R44 2.06773 0.00271 0.00000 0.00364 0.00364 2.07137 R45 2.66209 0.00330 0.00000 0.00522 0.00507 2.66715 R46 2.63708 0.00528 0.00000 0.00832 0.00822 2.64530 R47 1.93203 0.04972 0.00000 0.05916 0.05916 1.99119 R48 1.92579 0.05420 0.00000 0.06408 0.06408 1.98987 A1 1.75743 -0.00744 0.00000 -0.01143 -0.01143 1.74601 A2 1.83502 0.00401 0.00000 0.00715 0.00715 1.84217 A3 1.83746 0.00416 0.00000 0.00743 0.00743 1.84489 A4 2.10862 -0.01169 0.00000 -0.02084 -0.02084 2.08778 A5 1.88535 -0.00970 0.00000 -0.01654 -0.01653 1.86882 A6 1.87929 0.00377 0.00000 0.00689 0.00684 1.88614 A7 1.87748 0.01136 0.00000 0.02042 0.02037 1.89785 A8 1.86271 -0.00531 0.00000 -0.00908 -0.00919 1.85352 A9 2.09337 -0.00149 0.00000 -0.00266 -0.00266 2.09071 A10 2.10260 0.00021 0.00000 0.00037 0.00037 2.10297 A11 2.08718 0.00128 0.00000 0.00229 0.00229 2.08947 A12 2.23148 -0.00315 0.00000 -0.00526 -0.00525 2.22623 A13 2.21329 -0.00382 0.00000 -0.00628 -0.00628 2.20701 A14 1.83807 0.00697 0.00000 0.01153 0.01153 1.84959 A15 1.84043 -0.00709 0.00000 -0.01254 -0.01266 1.82777 A16 2.13617 -0.01757 0.00000 -0.02893 -0.02882 2.10735 A17 2.09958 -0.04206 0.00000 -0.06727 -0.06703 2.03255 A18 1.89770 -0.00123 0.00000 -0.00234 -0.00231 1.89539 A19 1.87636 0.00674 0.00000 0.01126 0.01118 1.88755 A20 1.86932 0.00358 0.00000 0.00924 0.00920 1.87852 A21 2.04752 -0.01072 0.00000 -0.01978 -0.01978 2.02774 A22 1.87511 0.00223 0.00000 0.00329 0.00326 1.87837 A23 1.89072 0.00052 0.00000 0.00072 0.00062 1.89133 A24 1.91794 -0.00312 0.00000 -0.00502 -0.00502 1.91293 A25 1.90158 0.00208 0.00000 0.00384 0.00384 1.90541 A26 1.88941 0.00346 0.00000 0.00639 0.00638 1.89578 A27 1.92881 -0.00027 0.00000 -0.00091 -0.00091 1.92790 A28 1.93135 -0.00245 0.00000 -0.00498 -0.00498 1.92637 A29 1.89395 0.00048 0.00000 0.00103 0.00102 1.89496 A30 2.01523 -0.00667 0.00000 -0.01095 -0.01095 2.00428 A31 1.89118 -0.00092 0.00000 -0.00257 -0.00255 1.88864 A32 1.89980 0.00150 0.00000 0.00192 0.00193 1.90173 A33 1.87670 0.00468 0.00000 0.00853 0.00850 1.88520 A34 1.90871 0.00212 0.00000 0.00356 0.00354 1.91225 A35 1.86659 -0.00034 0.00000 0.00022 0.00019 1.86679 A36 1.91254 0.00407 0.00000 0.00664 0.00665 1.91919 A37 1.90395 0.00089 0.00000 0.00209 0.00211 1.90606 A38 1.90957 0.00011 0.00000 0.00106 0.00106 1.91063 A39 1.92452 -0.00501 0.00000 -0.00943 -0.00944 1.91508 A40 1.91700 -0.00141 0.00000 -0.00243 -0.00245 1.91455 A41 1.89608 0.00136 0.00000 0.00209 0.00207 1.89815 A42 1.90195 -0.00189 0.00000 -0.00254 -0.00250 1.89945 A43 1.80003 0.00699 0.00000 0.01197 0.01197 1.81200 A44 1.88622 0.00160 0.00000 0.00425 0.00419 1.89041 A45 2.04623 -0.00557 0.00000 -0.00972 -0.00974 2.03649 A46 1.91925 -0.00126 0.00000 -0.00411 -0.00413 1.91513 A47 1.90152 0.00106 0.00000 0.00209 0.00203 1.90355 A48 1.91203 -0.00300 0.00000 -0.00515 -0.00512 1.90691 A49 1.83287 0.00560 0.00000 0.00959 0.00959 1.84246 A50 1.88573 0.00060 0.00000 0.00197 0.00198 1.88771 A51 2.03137 -0.00432 0.00000 -0.00754 -0.00754 2.02384 A52 1.88744 0.00455 0.00000 0.00821 0.00819 1.89563 A53 1.90964 -0.00325 0.00000 -0.00669 -0.00669 1.90295 A54 1.95076 0.00631 0.00000 0.01078 0.01074 1.96150 A55 1.99710 -0.00628 0.00000 -0.01148 -0.01143 1.98567 A56 1.86825 0.00418 0.00000 0.00963 0.00964 1.87789 A57 1.81520 -0.00280 0.00000 -0.00501 -0.00500 1.81019 A58 1.93091 -0.00349 0.00000 -0.00666 -0.00669 1.92422 A59 1.90189 0.00170 0.00000 0.00190 0.00188 1.90377 A60 1.93586 0.00591 0.00000 0.01048 0.01046 1.94631 A61 1.97653 -0.00616 0.00000 -0.01175 -0.01171 1.96482 A62 1.86690 0.00336 0.00000 0.00781 0.00779 1.87470 A63 1.81877 -0.00235 0.00000 -0.00385 -0.00386 1.81491 A64 1.95066 -0.00195 0.00000 -0.00382 -0.00386 1.94680 A65 1.91686 0.00091 0.00000 0.00052 0.00052 1.91738 A66 2.01203 0.03315 0.00000 0.05093 0.05093 2.06296 A67 2.11370 -0.02319 0.00000 -0.03562 -0.03562 2.07808 A68 2.15743 -0.00996 0.00000 -0.01530 -0.01530 2.14213 A69 2.08165 0.00063 0.00000 0.00003 0.00013 2.08178 A70 2.13809 0.00106 0.00000 0.00068 0.00078 2.13887 A71 2.06343 -0.00169 0.00000 -0.00070 -0.00090 2.06254 A72 2.29241 -0.00626 0.00000 -0.01171 -0.01166 2.28074 A73 1.88437 -0.02168 0.00000 -0.03122 -0.03115 1.85322 A74 2.10641 0.02794 0.00000 0.04294 0.04282 2.14922 A75 2.31443 -0.00333 0.00000 -0.00756 -0.00740 2.30704 A76 1.89828 0.01642 0.00000 0.02514 0.02526 1.92354 A77 2.07045 -0.01309 0.00000 -0.01758 -0.01786 2.05259 A78 1.96344 0.00540 0.00000 0.00713 0.00706 1.97050 A79 2.17970 -0.00785 0.00000 -0.01275 -0.01271 2.16698 A80 2.14003 0.00245 0.00000 0.00562 0.00566 2.14569 A81 2.09011 0.04646 0.00000 0.07155 0.07180 2.16191 A82 2.09781 -0.02314 0.00000 -0.03561 -0.03573 2.06208 A83 2.09526 -0.02332 0.00000 -0.03594 -0.03607 2.05919 D1 3.02852 -0.00038 0.00000 -0.00058 -0.00059 3.02793 D2 -1.13907 -0.00133 0.00000 -0.00240 -0.00241 -1.14148 D3 0.91742 0.00235 0.00000 0.00456 0.00458 0.92201 D4 -3.08808 -0.00239 0.00000 -0.00532 -0.00532 -3.09340 D5 1.08665 0.00070 0.00000 0.00086 0.00086 1.08750 D6 -0.98536 -0.00154 0.00000 -0.00354 -0.00353 -0.98890 D7 1.00921 0.00329 0.00000 0.00714 0.00721 1.01641 D8 3.06651 -0.00012 0.00000 0.00052 0.00051 3.06703 D9 -1.10762 0.00106 0.00000 0.00257 0.00251 -1.10511 D10 -1.02275 -0.00279 0.00000 -0.00570 -0.00576 -1.02851 D11 -3.06048 0.00017 0.00000 -0.00031 -0.00030 -3.06078 D12 1.10854 0.00052 0.00000 0.00092 0.00097 1.10951 D13 3.13401 0.00135 0.00000 0.00315 0.00317 3.13718 D14 -0.00032 0.00072 0.00000 0.00155 0.00153 0.00121 D15 -2.90393 0.00168 0.00000 0.00270 0.00268 -2.90126 D16 -0.71778 -0.00181 0.00000 -0.00312 -0.00317 -0.72095 D17 1.29408 0.00334 0.00000 0.00663 0.00663 1.30071 D18 2.80746 -0.00232 0.00000 -0.00429 -0.00429 2.80317 D19 0.61352 0.00114 0.00000 0.00181 0.00183 0.61535 D20 -1.42330 0.00181 0.00000 0.00380 0.00379 -1.41951 D21 1.01531 0.00358 0.00000 0.00662 0.00660 1.02190 D22 -3.03467 -0.00605 0.00000 -0.01201 -0.01208 -3.04675 D23 -1.00594 -0.00028 0.00000 -0.00091 -0.00091 -1.00685 D24 3.01707 0.00493 0.00000 0.00962 0.00967 3.02674 D25 -1.03291 -0.00470 0.00000 -0.00900 -0.00901 -1.04192 D26 0.99582 0.00107 0.00000 0.00210 0.00217 0.99799 D27 0.17911 -0.00328 0.00000 -0.00763 -0.00763 0.17148 D28 -2.96649 -0.00269 0.00000 -0.00627 -0.00627 -2.97276 D29 -2.95413 -0.00299 0.00000 -0.00696 -0.00695 -2.96108 D30 0.18346 -0.00240 0.00000 -0.00559 -0.00560 0.17786 D31 0.99464 0.00294 0.00000 0.00593 0.00594 1.00057 D32 -1.03986 -0.00112 0.00000 -0.00143 -0.00143 -1.04129 D33 3.05917 0.00302 0.00000 0.00715 0.00713 3.06630 D34 -2.11459 0.00294 0.00000 0.00595 0.00596 -2.10863 D35 2.13410 -0.00113 0.00000 -0.00141 -0.00140 2.13269 D36 -0.05006 0.00301 0.00000 0.00717 0.00716 -0.04290 D37 0.04237 0.00064 0.00000 0.00153 0.00151 0.04388 D38 -3.09655 -0.00088 0.00000 -0.00195 -0.00191 -3.09846 D39 -3.12609 0.00051 0.00000 0.00130 0.00127 -3.12481 D40 0.01818 -0.00100 0.00000 -0.00218 -0.00215 0.01603 D41 3.09785 0.00074 0.00000 0.00190 0.00191 3.09976 D42 -0.03678 0.00031 0.00000 0.00081 0.00082 -0.03595 D43 -0.01725 0.00085 0.00000 0.00211 0.00213 -0.01512 D44 3.13131 0.00042 0.00000 0.00102 0.00104 3.13235 D45 3.13752 0.00025 0.00000 0.00063 0.00061 3.13813 D46 0.00297 0.00022 0.00000 0.00044 0.00044 0.00341 D47 0.00892 -0.00072 0.00000 -0.00169 -0.00167 0.00724 D48 -3.13946 -0.00035 0.00000 -0.00072 -0.00069 -3.14015 D49 3.12065 0.00119 0.00000 0.00282 0.00277 3.12342 D50 -0.01711 0.00061 0.00000 0.00151 0.00147 -0.01564 D51 0.00084 -0.00096 0.00000 -0.00213 -0.00213 -0.00128 D52 -3.13950 -0.00043 0.00000 -0.00097 -0.00095 -3.14045 D53 3.13347 -0.00057 0.00000 -0.00144 -0.00147 3.13199 D54 -0.01108 0.00104 0.00000 0.00231 0.00234 -0.00874 D55 0.01360 -0.00000 0.00000 -0.00005 -0.00001 0.01359 D56 -3.12924 -0.00053 0.00000 -0.00120 -0.00118 -3.13042 D57 -3.03659 -0.00219 0.00000 -0.00563 -0.00561 -3.04221 D58 -0.93124 -0.00128 0.00000 -0.00384 -0.00381 -0.93505 D59 1.09273 -0.00137 0.00000 -0.00395 -0.00393 1.08881 D60 1.11409 -0.00243 0.00000 -0.00442 -0.00446 1.10963 D61 -3.06375 -0.00152 0.00000 -0.00264 -0.00265 -3.06639 D62 -1.03977 -0.00161 0.00000 -0.00274 -0.00277 -1.04254 D63 -1.01908 0.00255 0.00000 0.00574 0.00573 -1.01336 D64 1.08626 0.00346 0.00000 0.00753 0.00754 1.09380 D65 3.11024 0.00337 0.00000 0.00742 0.00742 3.11765 D66 1.13630 0.00411 0.00000 0.00882 0.00884 1.14514 D67 -1.99740 0.00325 0.00000 0.00680 0.00684 -1.99056 D68 -3.00342 0.00039 0.00000 0.00090 0.00085 -3.00257 D69 0.14607 -0.00046 0.00000 -0.00111 -0.00115 0.14492 D70 -0.87830 -0.00382 0.00000 -0.00816 -0.00816 -0.88646 D71 2.27118 -0.00468 0.00000 -0.01018 -0.01016 2.26102 D72 -3.10796 -0.00084 0.00000 -0.00176 -0.00177 -3.10973 D73 1.06203 0.00123 0.00000 0.00237 0.00239 1.06442 D74 -0.95880 -0.00202 0.00000 -0.00437 -0.00438 -0.96318 D75 1.07606 -0.00124 0.00000 -0.00272 -0.00273 1.07333 D76 -1.03714 0.00082 0.00000 0.00141 0.00143 -1.03571 D77 -3.05797 -0.00242 0.00000 -0.00533 -0.00534 -3.06331 D78 -1.02229 -0.00007 0.00000 -0.00017 -0.00017 -1.02246 D79 -3.13549 0.00200 0.00000 0.00396 0.00398 -3.13150 D80 1.12687 -0.00125 0.00000 -0.00278 -0.00279 1.12409 D81 1.08386 0.00061 0.00000 0.00208 0.00208 1.08594 D82 -3.12431 0.00271 0.00000 0.00557 0.00560 -3.11871 D83 -0.96749 -0.00104 0.00000 -0.00210 -0.00211 -0.96960 D84 -3.10338 0.00115 0.00000 0.00298 0.00296 -3.10042 D85 -1.02837 0.00325 0.00000 0.00647 0.00648 -1.02188 D86 1.12845 -0.00050 0.00000 -0.00120 -0.00123 1.12723 D87 -1.01434 -0.00119 0.00000 -0.00186 -0.00186 -1.01620 D88 1.06068 0.00090 0.00000 0.00163 0.00166 1.06234 D89 -3.06569 -0.00284 0.00000 -0.00605 -0.00605 -3.07174 D90 2.68398 -0.00208 0.00000 -0.00460 -0.00458 2.67940 D91 0.52061 0.00380 0.00000 0.00650 0.00653 0.52714 D92 -1.51907 0.00499 0.00000 0.01015 0.01015 -1.50892 D93 -1.50984 -0.00251 0.00000 -0.00457 -0.00459 -1.51443 D94 2.60998 0.00337 0.00000 0.00652 0.00652 2.61649 D95 0.57029 0.00456 0.00000 0.01017 0.01014 0.58044 D96 0.68313 -0.00772 0.00000 -0.01609 -0.01611 0.66703 D97 -1.48024 -0.00184 0.00000 -0.00499 -0.00500 -1.48523 D98 2.76327 -0.00065 0.00000 -0.00134 -0.00137 2.76189 D99 -2.37970 0.00300 0.00000 0.00641 0.00643 -2.37327 D100 -0.24719 -0.00263 0.00000 -0.00437 -0.00437 -0.25156 D101 1.82181 -0.00392 0.00000 -0.00797 -0.00796 1.81384 D102 1.78598 0.00532 0.00000 0.01048 0.01051 1.79649 D103 -2.36470 -0.00031 0.00000 -0.00030 -0.00029 -2.36498 D104 -0.29570 -0.00160 0.00000 -0.00390 -0.00388 -0.29958 D105 -0.35933 0.00509 0.00000 0.01056 0.01054 -0.34878 D106 1.77318 -0.00054 0.00000 -0.00023 -0.00025 1.77293 D107 -2.44101 -0.00183 0.00000 -0.00383 -0.00384 -2.44486 D108 -0.19170 0.00060 0.00000 0.00135 0.00134 -0.19035 D109 -2.29718 -0.00170 0.00000 -0.00248 -0.00251 -2.29969 D110 1.89405 0.00146 0.00000 0.00392 0.00391 1.89796 D111 1.94133 0.00285 0.00000 0.00460 0.00463 1.94596 D112 -0.16415 0.00055 0.00000 0.00077 0.00078 -0.16337 D113 -2.25611 0.00371 0.00000 0.00717 0.00720 -2.24891 D114 -2.28204 -0.00185 0.00000 -0.00482 -0.00482 -2.28686 D115 1.89566 -0.00415 0.00000 -0.00864 -0.00867 1.88699 D116 -0.19630 -0.00099 0.00000 -0.00225 -0.00225 -0.19855 D117 0.03059 -0.00049 0.00000 -0.00119 -0.00121 0.02938 D118 -3.11860 -0.00036 0.00000 -0.00085 -0.00089 -3.11949 D119 -3.11497 0.00011 0.00000 0.00017 0.00013 -3.11484 D120 0.01902 0.00023 0.00000 0.00051 0.00045 0.01948 D121 -0.01361 0.00049 0.00000 0.00112 0.00110 -0.01251 D122 3.13389 0.00044 0.00000 0.00094 0.00094 3.13483 D123 3.13031 -0.00078 0.00000 -0.00184 -0.00191 3.12840 D124 -0.00537 -0.00082 0.00000 -0.00202 -0.00207 -0.00744 Item Value Threshold Converged? Maximum Force 0.156918 0.002500 NO RMS Force 0.017896 0.001667 NO Maximum Displacement 0.186195 0.010000 NO RMS Displacement 0.034689 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.291277 0.000000 3 O 4.953357 2.676409 0.000000 4 O 6.055708 11.590444 10.178924 0.000000 5 O 3.083231 3.578550 3.511922 8.515873 0.000000 6 O 4.574462 9.813952 8.731992 2.156407 6.645420 7 N 5.192517 11.417311 9.952576 2.926513 8.052075 8 N 8.702146 7.331671 9.176662 11.953463 6.459185 9 N 5.289384 3.264522 4.754788 10.313876 2.327362 10 N 7.064425 5.050946 6.929992 11.678065 4.409322 11 N 7.414103 6.435532 7.912856 10.270646 5.346452 12 N 5.491874 4.462407 5.580149 9.202843 3.192198 13 C 4.184705 10.264005 8.736045 2.392499 7.028602 14 C 1.815803 7.700087 6.151458 4.337035 4.617343 15 C 2.748095 8.968103 7.528759 3.750950 5.655091 16 C 1.817913 4.957508 3.469791 6.839421 2.420484 17 C 4.469633 2.467953 3.386867 9.899171 1.425025 18 C 2.752360 3.575616 2.462638 8.302880 1.430291 19 C 5.067809 1.424965 2.471207 10.212075 2.337997 20 C 4.203641 2.486219 1.427394 9.310946 2.374797 21 C 4.833661 10.484649 9.142935 1.288121 7.308787 22 C 7.564852 6.227189 7.940226 10.988510 5.259327 23 C 5.657166 4.090165 5.563448 9.982493 2.975145 24 C 6.742085 5.084344 6.827257 10.873836 4.174398 25 C 6.247084 4.008559 5.763295 11.340031 3.450701 26 C 6.456250 5.661187 6.849704 9.382782 4.464885 27 H 6.826578 0.975133 3.634175 12.094427 3.899298 28 H 4.658134 3.644941 0.974892 9.682399 3.878968 29 H 6.476628 12.176810 10.618113 0.934222 9.113145 30 H 5.190232 11.480316 9.909477 3.827327 8.154539 31 H 6.090139 12.270454 10.739239 2.628873 8.954907 32 H 9.390404 8.088968 9.925709 12.234144 7.247006 33 H 8.950824 7.511178 9.422722 12.470031 6.673309 34 H 4.485443 10.455618 8.689727 2.629634 7.417527 35 H 2.408832 7.919646 6.051455 4.529174 5.160647 36 H 2.399293 7.634850 6.273166 3.996927 4.622763 37 H 2.912402 9.187887 7.624700 4.537514 5.933821 38 H 2.883020 8.931775 7.795921 4.068707 5.452676 39 H 2.410940 5.325544 3.331845 6.916438 3.364798 40 H 2.414300 5.133247 3.978348 6.473827 2.659523 41 H 4.751762 2.578036 3.406091 10.509993 2.054877 42 H 2.878164 3.855421 2.483104 8.760462 2.057555 43 H 5.484587 2.042203 3.254070 10.121219 2.813428 44 H 4.451670 3.134188 2.043361 8.919410 3.012367 45 H 6.531688 4.103772 5.813213 11.926061 3.841840 46 H 6.662629 6.207830 7.155291 8.970745 5.001123 6 7 8 9 10 6 O 0.000000 7 N 3.322868 0.000000 8 N 9.809309 11.968750 0.000000 9 N 8.275793 9.938845 4.617034 0.000000 10 N 9.556187 11.207276 3.045900 2.250075 0.000000 11 N 8.156056 10.686362 2.313605 4.037423 3.685915 12 N 7.124905 9.491435 4.124481 2.458049 3.541550 13 C 2.381824 1.483348 11.268423 9.007400 10.457300 14 C 3.160184 3.865861 9.710151 6.765502 8.493574 15 C 2.855849 2.458152 10.228160 7.664138 9.144262 16 C 5.318622 6.614470 8.436243 4.678155 6.763833 17 C 7.992725 9.466029 6.020201 1.436747 3.630089 18 C 6.657851 7.895931 7.804904 3.558148 5.743415 19 C 8.403259 10.108516 6.755665 2.537908 4.664504 20 C 7.694850 9.223473 7.964581 3.708118 5.946822 21 C 1.224708 2.403897 10.923133 9.119399 10.489137 22 C 8.838343 11.071739 1.334956 3.531803 2.534547 23 C 7.879007 9.908928 3.648954 1.362794 2.264519 24 C 8.729930 10.708599 2.408636 2.209074 1.360947 25 C 9.279479 10.750514 4.285578 1.370533 1.329168 26 C 7.298232 9.918181 3.557887 3.605662 4.045878 27 H 10.227031 11.906796 6.672756 2.945655 4.394932 28 H 8.393406 9.453118 9.866370 5.463566 7.678491 29 H 3.000003 2.794516 12.802143 11.002875 12.415630 30 H 4.190556 1.020619 12.402784 10.109264 11.416641 31 H 3.669409 1.020969 12.776470 10.852460 12.131866 32 H 10.116452 12.419170 0.979763 5.484845 4.014264 33 H 10.323052 12.272443 0.979361 4.725925 2.795375 34 H 3.122410 2.098585 12.069161 9.525169 11.127213 35 H 3.795785 4.180526 10.612991 7.411911 9.278562 36 H 2.537823 4.223435 9.247854 6.621679 8.316299 37 H 3.917894 2.624333 10.813395 7.997020 9.486560 38 H 2.780000 2.706486 9.462014 7.247919 8.518228 39 H 5.674953 6.774508 9.462940 5.592885 7.744653 40 H 4.831281 6.666892 7.976661 4.649424 6.663465 41 H 8.668021 9.810900 6.642804 2.082770 3.920808 42 H 7.228303 8.024127 8.456580 4.039198 6.126423 43 H 8.265058 10.295403 6.256474 2.663177 4.614317 44 H 7.366541 9.167617 8.194113 4.320569 6.520454 45 H 9.917862 11.126215 5.143464 2.147170 2.097621 46 H 6.962358 9.811018 4.382566 4.493280 5.097494 11 12 13 14 15 11 N 0.000000 12 N 2.379391 0.000000 13 C 9.798918 8.435000 0.000000 14 C 8.181391 6.415966 2.599477 0.000000 15 C 8.878549 7.376331 1.543353 1.541622 0.000000 16 C 6.904579 4.687656 5.377562 2.784378 4.183451 17 C 5.166918 3.115887 8.453400 6.027341 7.074970 18 C 6.516579 4.211649 6.760085 4.185235 5.437969 19 C 5.587706 3.378830 8.941941 6.409605 7.675536 20 C 6.577439 4.215296 7.989389 5.401075 6.780689 21 C 9.309263 8.152460 1.485240 3.189831 2.571106 22 C 1.346377 2.790387 10.267623 8.571065 9.207407 23 C 2.696377 1.341942 8.956335 6.876197 7.746469 24 C 2.366272 2.411288 9.879827 7.970533 8.677423 25 C 4.432416 3.505670 9.946640 7.810116 8.557139 26 C 1.353304 1.343167 8.907092 7.153012 7.999790 27 H 5.998243 4.287456 10.796582 8.279045 9.479810 28 H 8.502729 6.131819 8.221559 5.688348 7.082797 29 H 11.143964 10.002446 2.518753 4.721864 4.027108 30 H 11.204171 9.896036 2.044761 4.039870 2.617979 31 H 11.426884 10.278490 2.053229 4.624866 3.345255 32 H 2.507064 4.669854 11.724145 10.276804 10.774201 33 H 3.200480 4.716225 11.641002 10.073937 10.532121 34 H 10.514201 8.991801 1.101708 2.806828 2.150634 35 H 9.015624 7.117080 2.874304 1.095105 2.180859 36 H 7.555788 5.885102 2.849647 1.092227 2.177592 37 H 9.599354 8.017504 2.154267 2.150189 1.096147 38 H 8.243983 6.947734 2.162628 2.168842 1.094295 39 H 7.867301 5.605697 5.481504 2.961549 4.434135 40 H 6.241155 4.094419 5.354500 2.912009 4.330633 41 H 6.075783 4.164267 8.876279 6.452278 7.424931 42 H 7.376899 5.133716 6.992042 4.471445 5.595215 43 H 4.862065 2.701003 9.083627 6.632136 7.917605 44 H 6.551916 4.208482 7.840830 5.317243 6.786135 45 H 5.476292 4.491126 10.372987 8.207626 8.921433 46 H 2.069966 2.059163 8.743083 7.109641 7.987619 16 17 18 19 20 16 C 0.000000 17 C 3.638662 0.000000 18 C 1.537130 2.296383 0.000000 19 C 3.720255 1.544124 2.436958 0.000000 20 C 2.617798 2.427496 1.550430 1.542392 0.000000 21 C 5.732179 8.704125 7.152601 9.103593 8.244856 22 C 7.174602 4.870926 6.562798 5.534994 6.689867 23 C 5.029530 2.511624 4.225259 3.214192 4.326139 24 C 6.324674 3.615800 5.508157 4.444226 5.660465 25 C 5.867836 2.506495 4.690411 3.661860 4.896323 26 C 5.763760 4.438447 5.476824 4.660442 5.476949 27 H 5.608487 2.584930 4.211617 1.930375 3.293462 28 H 3.204063 4.064462 2.582857 3.284447 1.934213 29 H 7.326697 10.514881 8.810425 10.822993 9.841929 30 H 6.709838 9.552919 7.924386 10.230009 9.296844 31 H 7.406569 10.375403 8.750956 10.950600 10.022643 32 H 9.103840 6.859467 8.561628 7.496713 8.680289 33 H 8.786299 6.158684 8.058217 7.029375 8.279839 34 H 5.499707 8.831435 6.940235 9.181382 8.082422 35 H 2.990747 6.514421 4.438297 6.709022 5.507728 36 H 2.862555 6.004370 4.308842 6.278401 5.357033 37 H 4.506767 7.317313 5.631635 7.979413 7.037352 38 H 4.424267 6.845791 5.517981 7.612497 6.917161 39 H 1.094675 4.427608 2.167244 4.241826 2.861739 40 H 1.094395 3.832723 2.166651 3.787714 2.878637 41 H 4.109711 1.098958 2.644623 2.168090 2.864541 42 H 2.156188 2.705368 1.099092 3.024842 2.173282 43 H 4.066905 2.179751 3.078160 1.094248 2.163252 44 H 2.674215 3.233535 2.203048 2.174631 1.096120 45 H 6.230852 2.830311 4.938734 4.005057 5.168412 46 H 5.894176 5.133529 5.831129 5.154091 5.772994 21 22 23 24 25 21 C 0.000000 22 C 9.940721 0.000000 23 C 8.849426 2.404691 0.000000 24 C 9.742782 1.411397 1.399832 0.000000 25 C 10.118023 3.526948 2.182562 2.130345 0.000000 26 C 8.424229 2.346690 2.282755 2.705842 4.400097 27 H 10.968879 5.659623 3.731701 4.520002 3.460034 28 H 8.692225 8.604909 6.221388 7.526845 6.514447 29 H 1.929146 11.829244 10.745692 11.660075 12.022353 30 H 3.283118 11.498504 10.212876 11.025831 10.874719 31 H 2.592412 11.882880 10.770031 11.580234 11.698018 32 H 11.268452 2.010379 4.412639 3.285535 5.238453 33 H 11.396054 2.016937 3.994605 2.620260 4.115689 34 H 2.109697 11.008764 9.544658 10.560184 10.524682 35 H 3.578294 9.430239 7.604709 8.777892 8.502760 36 H 2.889900 8.091969 6.529270 7.633466 7.744434 37 H 3.476536 9.810178 8.246346 9.163472 8.807294 38 H 2.825084 8.520240 7.253218 8.055061 8.045687 39 H 5.913992 8.182446 5.995383 7.324917 6.787255 40 H 5.418526 6.690010 4.702591 6.016122 5.929973 41 H 9.286026 5.608007 3.380404 4.254344 2.623308 42 H 7.590200 7.277301 4.938031 6.113826 4.955915 43 H 9.066094 4.997248 2.854962 4.113709 3.871592 44 H 7.942622 6.878287 4.641056 6.024663 5.608229 45 H 10.677155 4.514768 3.197490 3.145792 1.053690 46 H 8.113345 3.285244 3.236047 3.758733 5.397958 26 27 28 29 30 26 C 0.000000 27 H 5.398236 0.000000 28 H 7.376013 4.598382 0.000000 29 H 10.240837 12.721155 10.057877 0.000000 30 H 10.430748 11.998031 9.373848 3.573876 0.000000 31 H 10.643727 12.779682 10.200041 2.233324 1.632617 32 H 3.854348 7.434717 10.602153 13.108228 12.914305 33 H 4.352527 6.804025 10.135873 13.293225 12.646473 34 H 9.535152 11.067907 8.073023 2.478158 2.346683 35 H 7.912383 8.596040 5.438849 4.757951 4.232784 36 H 6.485668 8.173821 5.882497 4.553919 4.626856 37 H 8.746630 9.727000 7.133438 4.633001 2.341203 38 H 7.487687 9.341502 7.474580 4.480198 2.990373 39 H 6.671890 6.097930 2.780699 7.305464 6.805641 40 H 5.027264 5.709452 3.816488 7.062251 6.924184 41 H 5.461593 2.702808 4.090205 11.067112 9.788205 42 H 6.425715 4.516953 2.502660 9.184376 7.912460 43 H 3.863351 2.271413 3.990171 10.792916 10.520964 44 H 5.332315 3.905200 2.275603 9.472196 9.328546 45 H 5.443416 3.572098 6.571012 12.559470 11.158131 46 H 1.052995 6.047861 7.597351 9.848901 10.396594 31 32 33 34 35 31 H 0.000000 32 H 13.182169 0.000000 33 H 13.116545 1.694232 0.000000 34 H 2.353289 12.542670 12.457034 0.000000 35 H 4.810296 11.188796 10.987826 2.640497 0.000000 36 H 4.879447 9.738240 9.703125 3.154316 1.776001 37 H 3.541103 11.421378 11.037496 2.471590 2.484282 38 H 3.659768 9.994433 9.736906 3.054530 3.077887 39 H 7.491334 10.119511 9.826887 5.381791 2.751049 40 H 7.399879 8.558764 8.433276 5.549852 3.246945 41 H 10.753065 7.539792 6.635904 9.220516 6.880844 42 H 8.910173 9.271557 8.602500 7.117803 4.627592 43 H 11.095824 6.902238 6.660117 9.361002 6.982165 44 H 9.893618 8.818360 8.625205 7.884001 5.357994 45 H 12.100841 6.110824 4.831095 10.914693 8.847173 46 H 10.461004 4.504235 5.246420 9.335476 7.823556 36 37 38 39 40 36 H 0.000000 37 H 3.062837 0.000000 38 H 2.536860 1.760336 0.000000 39 H 3.144455 4.661411 4.912188 0.000000 40 H 2.565409 4.891675 4.483779 1.779445 0.000000 41 H 6.598572 7.510451 7.222467 4.793270 4.544429 42 H 4.838989 5.573187 5.726961 2.514215 3.062805 43 H 6.319894 8.357054 7.811848 4.629985 3.829626 44 H 5.098129 7.168940 6.986054 2.766306 2.595482 45 H 8.268955 9.048450 8.445456 7.083891 6.460798 46 H 6.318366 8.822148 7.537017 6.719133 5.015556 41 42 43 44 45 41 H 0.000000 42 H 2.592495 0.000000 43 H 3.052911 3.883920 0.000000 44 H 3.861061 3.014320 2.281587 0.000000 45 H 2.509922 4.976907 4.441980 6.018261 0.000000 46 H 6.203798 6.854106 4.266029 5.430905 6.429333 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.100423 1.215440 0.947716 2 8 0 3.665867 3.116935 -0.699821 3 8 0 1.288429 4.333266 -0.877275 4 8 0 -6.789801 -1.840565 -1.363599 5 8 0 0.955573 1.139914 0.545856 6 8 0 -4.679269 -2.040576 -0.968954 7 7 0 -6.730848 -1.077562 1.461083 8 7 0 4.821995 -4.033106 0.437581 9 7 0 3.093294 0.238148 0.729112 10 7 0 4.472825 -1.269785 1.670319 11 7 0 3.376634 -3.291827 -1.209903 12 7 0 2.383821 -1.129593 -1.186074 13 6 0 -5.877687 -0.498659 0.394635 14 6 0 -3.620647 0.749601 0.070757 15 6 0 -4.561018 -0.005441 1.031076 16 6 0 -1.128364 1.883020 -0.435846 17 6 0 2.345747 1.452948 0.556850 18 6 0 0.268944 2.294601 0.054969 19 6 0 2.561947 2.218371 -0.766670 20 6 0 1.207640 2.914540 -1.011970 21 6 0 -5.744787 -1.505545 -0.689088 22 6 0 4.053020 -3.065997 -0.067873 23 6 0 3.059402 -0.876228 -0.054613 24 6 0 3.914155 -1.804975 0.550661 25 6 0 3.965978 -0.043485 1.747673 26 6 0 2.572232 -2.339865 -1.737290 27 1 0 4.438269 2.565801 -0.475028 28 1 0 0.375354 4.660169 -0.976491 29 1 0 -7.613550 -1.447447 -1.164435 30 1 0 -6.896419 -0.354055 2.161645 31 1 0 -7.643835 -1.303856 1.064062 32 1 0 5.003194 -4.837501 -0.091618 33 1 0 5.200515 -3.948100 1.336827 34 1 0 -6.401974 0.381146 -0.011354 35 1 0 -4.107637 1.653591 -0.309896 36 1 0 -3.353621 0.114977 -0.777128 37 1 0 -4.811842 0.667785 1.858961 38 1 0 -4.033068 -0.860679 1.463877 39 1 0 -1.645096 2.753714 -0.852011 40 1 0 -1.035611 1.122249 -1.217078 41 1 0 2.540365 2.130954 1.399549 42 1 0 0.153774 3.003928 0.886590 43 1 0 2.756102 1.516022 -1.582997 44 1 0 0.857953 2.700964 -2.028624 45 1 0 4.212424 0.630717 2.519021 46 1 0 2.061677 -2.560444 -2.631426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2368394 0.0838926 0.0683414 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2495.5210655867 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.28613443 A.U. after 13 cycles Convg = 0.5667D-08 -V/T = 2.0073 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.061220228 RMS 0.007545904 Step number 2 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.73D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00243 0.00289 Eigenvalues --- 0.00292 0.00742 0.00992 0.01217 0.01325 Eigenvalues --- 0.01349 0.01369 0.01815 0.01981 0.02093 Eigenvalues --- 0.02167 0.02215 0.02224 0.02258 0.02298 Eigenvalues --- 0.02360 0.02377 0.02395 0.02878 0.02879 Eigenvalues --- 0.03010 0.03242 0.03595 0.03998 0.04055 Eigenvalues --- 0.04355 0.04667 0.04668 0.04713 0.04894 Eigenvalues --- 0.04916 0.04942 0.05158 0.05225 0.05271 Eigenvalues --- 0.05624 0.05723 0.05824 0.06087 0.06291 Eigenvalues --- 0.06983 0.08038 0.08610 0.08830 0.10595 Eigenvalues --- 0.11011 0.11075 0.12421 0.13528 0.13615 Eigenvalues --- 0.13627 0.15526 0.15763 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16985 0.17572 0.18761 0.19213 Eigenvalues --- 0.20053 0.21977 0.22019 0.22028 0.23354 Eigenvalues --- 0.23618 0.24715 0.24984 0.24998 0.24999 Eigenvalues --- 0.25000 0.25000 0.25000 0.25359 0.25614 Eigenvalues --- 0.25899 0.26521 0.26964 0.27311 0.27762 Eigenvalues --- 0.27944 0.27978 0.33875 0.34036 0.34259 Eigenvalues --- 0.34306 0.34331 0.34403 0.34471 0.34483 Eigenvalues --- 0.34576 0.34597 0.34734 0.35609 0.37587 Eigenvalues --- 0.38486 0.38851 0.39789 0.40151 0.41302 Eigenvalues --- 0.41565 0.43055 0.43958 0.43977 0.44117 Eigenvalues --- 0.44676 0.49256 0.50229 0.50765 0.51251 Eigenvalues --- 0.51323 0.51753 0.52985 0.53593 0.55473 Eigenvalues --- 0.56024 0.61035 0.62973 0.64263 0.76558 Eigenvalues --- 0.86741 0.975181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.73077 -0.73077 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.22017817 RMS(Int)= 0.00460175 Iteration 2 RMS(Cart)= 0.01307507 RMS(Int)= 0.00006136 Iteration 3 RMS(Cart)= 0.00005949 RMS(Int)= 0.00005806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005806 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43137 0.00807 0.00453 0.00729 0.01183 3.44320 R2 3.43536 0.00692 0.00389 0.00632 0.01022 3.44557 R3 2.69279 -0.00257 -0.00044 -0.00280 -0.00324 2.68955 R4 1.84273 -0.00419 -0.00241 -0.00070 -0.00311 1.83962 R5 2.69738 -0.00184 -0.00017 -0.00231 -0.00248 2.69490 R6 1.84228 -0.00463 -0.00267 -0.00077 -0.00344 1.83884 R7 2.43420 0.06122 0.02939 -0.00101 0.02838 2.46258 R8 1.76542 0.03868 0.02545 -0.00716 0.01829 1.78372 R9 2.69291 -0.00208 -0.00126 -0.00222 -0.00344 2.68946 R10 2.70286 -0.00030 -0.00061 0.00023 -0.00039 2.70246 R11 2.31436 -0.01547 0.00142 -0.01155 -0.01014 2.30423 R12 2.80312 0.00571 0.00543 -0.00165 0.00377 2.80689 R13 1.92869 -0.00136 -0.00084 -0.00029 -0.00113 1.92756 R14 1.92935 -0.00118 -0.00061 -0.00046 -0.00107 1.92828 R15 2.52270 0.01950 0.01160 -0.00010 0.01150 2.53420 R16 1.85148 0.02838 0.02055 -0.00507 0.01548 1.86697 R17 1.85072 0.02854 0.02072 -0.00523 0.01549 1.86622 R18 2.71506 0.00139 0.00040 0.00127 0.00167 2.71673 R19 2.57531 0.01608 0.00711 0.00608 0.01321 2.58851 R20 2.58993 0.01449 0.00873 0.00077 0.00949 2.59943 R21 2.57182 0.01894 0.01028 0.00256 0.01284 2.58466 R22 2.51176 -0.01605 -0.00723 -0.00592 -0.01317 2.49860 R23 2.54428 -0.00777 -0.00603 0.00141 -0.00464 2.53964 R24 2.55737 -0.00730 -0.00328 -0.00330 -0.00653 2.55085 R25 2.53590 -0.00869 -0.00711 0.00240 -0.00469 2.53121 R26 2.53822 -0.01136 -0.00822 0.00053 -0.00761 2.53061 R27 2.91651 -0.00841 -0.00547 -0.00511 -0.01058 2.90593 R28 2.80670 0.02417 0.01450 0.00899 0.02350 2.83019 R29 2.08193 0.00543 0.00377 0.00142 0.00520 2.08712 R30 2.91324 -0.00516 -0.00348 -0.00273 -0.00621 2.90703 R31 2.06945 0.00221 0.00143 0.00079 0.00222 2.07167 R32 2.06401 0.00082 0.00072 -0.00011 0.00061 2.06462 R33 2.07142 0.00108 0.00062 0.00057 0.00119 2.07261 R34 2.06792 -0.00001 -0.00006 0.00011 0.00004 2.06796 R35 2.90475 -0.00733 -0.00434 -0.00523 -0.00957 2.89518 R36 2.06864 0.00215 0.00132 0.00091 0.00223 2.07086 R37 2.06811 0.00101 0.00072 0.00024 0.00095 2.06906 R38 2.91797 0.00015 0.00002 -0.00033 -0.00030 2.91767 R39 2.07673 0.00079 0.00033 0.00067 0.00101 2.07773 R40 2.92989 0.00160 0.00100 0.00270 0.00367 2.93356 R41 2.07698 0.00198 0.00108 0.00116 0.00224 2.07922 R42 2.91470 -0.00211 -0.00207 0.00229 0.00021 2.91491 R43 2.06783 0.00102 0.00060 0.00049 0.00109 2.06892 R44 2.07137 0.00159 0.00091 0.00084 0.00175 2.07311 R45 2.66715 0.00074 0.00126 -0.00058 0.00061 2.66776 R46 2.64530 0.00073 0.00205 -0.00102 0.00099 2.64629 R47 1.99119 0.02152 0.01473 0.00181 0.01654 2.00773 R48 1.98987 0.02434 0.01596 0.00312 0.01908 2.00895 A1 1.74601 -0.00457 -0.00285 -0.00358 -0.00642 1.73958 A2 1.84217 0.00299 0.00178 0.00491 0.00669 1.84886 A3 1.84489 0.00324 0.00185 0.00562 0.00747 1.85236 A4 2.08778 -0.01696 -0.00519 -0.04471 -0.04990 2.03788 A5 1.86882 -0.00522 -0.00412 -0.00394 -0.00811 1.86070 A6 1.88614 0.00134 0.00170 0.00039 0.00206 1.88820 A7 1.89785 0.00670 0.00507 0.00859 0.01363 1.91148 A8 1.85352 -0.00265 -0.00229 0.00102 -0.00135 1.85218 A9 2.09071 -0.00123 -0.00066 -0.00225 -0.00291 2.08780 A10 2.10297 0.00007 0.00009 -0.00005 0.00004 2.10301 A11 2.08947 0.00115 0.00057 0.00228 0.00284 2.09231 A12 2.22623 -0.00006 -0.00131 0.00251 0.00120 2.22743 A13 2.20701 -0.00124 -0.00156 0.00039 -0.00117 2.20584 A14 1.84959 0.00130 0.00287 -0.00300 -0.00014 1.84945 A15 1.82777 -0.00341 -0.00315 -0.00281 -0.00603 1.82174 A16 2.10735 -0.01042 -0.00718 -0.00878 -0.01593 2.09142 A17 2.03255 -0.02351 -0.01670 -0.01502 -0.03159 2.00096 A18 1.89539 -0.00016 -0.00058 -0.00102 -0.00180 1.89359 A19 1.88755 0.00279 0.00279 -0.00553 -0.00292 1.88463 A20 1.87852 0.00372 0.00229 0.02940 0.03165 1.91017 A21 2.02774 -0.00690 -0.00493 -0.01746 -0.02249 2.00525 A22 1.87837 0.00143 0.00081 0.00483 0.00541 1.88378 A23 1.89133 -0.00014 0.00015 -0.00623 -0.00615 1.88518 A24 1.91293 -0.00141 -0.00125 -0.00027 -0.00152 1.91141 A25 1.90541 0.00098 0.00096 0.00080 0.00175 1.90716 A26 1.89578 0.00185 0.00159 0.00230 0.00388 1.89967 A27 1.92790 -0.00020 -0.00023 -0.00083 -0.00105 1.92685 A28 1.92637 -0.00148 -0.00124 -0.00232 -0.00356 1.92281 A29 1.89496 0.00033 0.00025 0.00041 0.00065 1.89561 A30 2.00428 -0.00377 -0.00273 -0.00366 -0.00638 1.99790 A31 1.88864 -0.00106 -0.00063 -0.00598 -0.00660 1.88204 A32 1.90173 0.00069 0.00048 -0.00127 -0.00077 1.90096 A33 1.88520 0.00299 0.00212 0.00475 0.00683 1.89203 A34 1.91225 0.00140 0.00088 0.00318 0.00404 1.91629 A35 1.86679 -0.00005 0.00005 0.00341 0.00342 1.87021 A36 1.91919 0.00370 0.00166 0.00622 0.00788 1.92706 A37 1.90606 0.00015 0.00053 -0.00026 0.00030 1.90636 A38 1.91063 -0.00019 0.00026 0.00308 0.00333 1.91396 A39 1.91508 -0.00348 -0.00235 -0.00699 -0.00935 1.90573 A40 1.91455 -0.00103 -0.00061 -0.00044 -0.00109 1.91346 A41 1.89815 0.00084 0.00051 -0.00169 -0.00120 1.89695 A42 1.89945 -0.00015 -0.00062 0.00529 0.00475 1.90420 A43 1.81200 0.00387 0.00298 0.00590 0.00888 1.82087 A44 1.89041 0.00165 0.00104 0.01663 0.01767 1.90808 A45 2.03649 -0.00368 -0.00243 -0.00677 -0.00930 2.02719 A46 1.91513 -0.00181 -0.00103 -0.01568 -0.01683 1.89830 A47 1.90355 0.00076 0.00050 -0.00188 -0.00164 1.90191 A48 1.90691 -0.00103 -0.00128 0.00140 0.00017 1.90708 A49 1.84246 0.00304 0.00239 0.00534 0.00771 1.85017 A50 1.88771 0.00061 0.00049 0.00919 0.00968 1.89739 A51 2.02384 -0.00324 -0.00188 -0.00680 -0.00869 2.01515 A52 1.89563 0.00335 0.00204 0.00584 0.00774 1.90337 A53 1.90295 -0.00259 -0.00167 -0.01386 -0.01553 1.88742 A54 1.96150 0.00392 0.00267 0.00319 0.00580 1.96731 A55 1.98567 -0.00447 -0.00285 -0.00977 -0.01258 1.97309 A56 1.87789 0.00379 0.00240 0.02236 0.02480 1.90269 A57 1.81019 -0.00154 -0.00125 -0.00450 -0.00580 1.80439 A58 1.92422 -0.00283 -0.00167 -0.00935 -0.01115 1.91307 A59 1.90377 0.00078 0.00047 -0.00371 -0.00328 1.90049 A60 1.94631 0.00395 0.00260 0.00355 0.00608 1.95239 A61 1.96482 -0.00446 -0.00292 -0.01156 -0.01440 1.95043 A62 1.87470 0.00303 0.00194 0.01786 0.01978 1.89448 A63 1.81491 -0.00150 -0.00096 -0.00090 -0.00192 1.81299 A64 1.94680 -0.00175 -0.00096 -0.00577 -0.00678 1.94002 A65 1.91738 0.00046 0.00013 -0.00449 -0.00437 1.91301 A66 2.06296 0.00855 0.01269 -0.01189 0.00078 2.06375 A67 2.07808 -0.01173 -0.00887 -0.00522 -0.01410 2.06398 A68 2.14213 0.00318 -0.00381 0.01715 0.01333 2.15546 A69 2.08178 -0.00000 0.00003 -0.00069 -0.00061 2.08117 A70 2.13887 -0.00098 0.00019 -0.00340 -0.00316 2.13571 A71 2.06254 0.00098 -0.00022 0.00411 0.00377 2.06630 A72 2.28074 -0.00519 -0.00291 -0.00747 -0.01039 2.27035 A73 1.85322 -0.01033 -0.00776 -0.00204 -0.00982 1.84340 A74 2.14922 0.01552 0.01066 0.00950 0.02008 2.16930 A75 2.30704 -0.00028 -0.00184 0.00177 0.00001 2.30705 A76 1.92354 0.00786 0.00629 0.00278 0.00913 1.93267 A77 2.05259 -0.00759 -0.00445 -0.00454 -0.00913 2.04346 A78 1.97050 0.00460 0.00176 0.00529 0.00700 1.97750 A79 2.16698 -0.00761 -0.00317 -0.01437 -0.01752 2.14946 A80 2.14569 0.00302 0.00141 0.00911 0.01054 2.15623 A81 2.16191 0.02502 0.01788 0.01482 0.03280 2.19471 A82 2.06208 -0.01324 -0.00890 -0.01026 -0.01921 2.04287 A83 2.05919 -0.01178 -0.00898 -0.00456 -0.01360 2.04559 D1 3.02793 -0.00013 -0.00015 0.02367 0.02353 3.05146 D2 -1.14148 -0.00064 -0.00060 0.02299 0.02238 -1.11910 D3 0.92201 0.00139 0.00114 0.02525 0.02641 0.94842 D4 -3.09340 -0.00199 -0.00132 -0.14824 -0.14957 3.04021 D5 1.08750 -0.00008 0.00021 -0.14332 -0.14311 0.94439 D6 -0.98890 -0.00107 -0.00088 -0.14295 -0.14381 -1.13270 D7 1.01641 0.00261 0.00180 0.03812 0.04003 1.05644 D8 3.06703 0.00031 0.00013 0.02779 0.02795 3.09498 D9 -1.10511 0.00112 0.00062 0.03265 0.03314 -1.07197 D10 -1.02851 -0.00219 -0.00144 -0.02219 -0.02374 -1.05226 D11 -3.06078 -0.00002 -0.00007 -0.01592 -0.01601 -3.07679 D12 1.10951 0.00012 0.00024 -0.01523 -0.01485 1.09467 D13 3.13718 0.00128 0.00079 0.01221 0.01298 -3.13303 D14 0.00121 0.00069 0.00038 0.00408 0.00448 0.00569 D15 -2.90126 0.00097 0.00067 0.00273 0.00338 -2.89787 D16 -0.72095 -0.00120 -0.00079 0.00103 0.00017 -0.72078 D17 1.30071 0.00228 0.00165 0.00897 0.01064 1.31135 D18 2.80317 -0.00189 -0.00107 -0.01637 -0.01743 2.78574 D19 0.61535 0.00074 0.00046 -0.01229 -0.01182 0.60352 D20 -1.41951 0.00189 0.00094 -0.00335 -0.00243 -1.42194 D21 1.02190 0.00283 0.00164 0.01206 0.01376 1.03566 D22 -3.04675 -0.00400 -0.00301 -0.01405 -0.01714 -3.06390 D23 -1.00685 -0.00074 -0.00023 -0.00872 -0.00898 -1.01583 D24 3.02674 0.00389 0.00241 0.01790 0.02040 3.04714 D25 -1.04192 -0.00295 -0.00224 -0.00821 -0.01050 -1.05241 D26 0.99799 0.00031 0.00054 -0.00288 -0.00234 0.99565 D27 0.17148 -0.00304 -0.00190 -0.03455 -0.03643 0.13505 D28 -2.97276 -0.00254 -0.00156 -0.02859 -0.03017 -3.00294 D29 -2.96108 -0.00279 -0.00173 -0.03173 -0.03344 -2.99452 D30 0.17786 -0.00228 -0.00139 -0.02577 -0.02719 0.15067 D31 1.00057 0.00191 0.00148 0.03237 0.03385 1.03442 D32 -1.04129 -0.00061 -0.00036 0.02519 0.02490 -1.01639 D33 3.06630 0.00277 0.00178 0.04652 0.04818 3.11448 D34 -2.10863 0.00208 0.00149 0.03702 0.03854 -2.07009 D35 2.13269 -0.00045 -0.00035 0.02984 0.02959 2.16228 D36 -0.04290 0.00294 0.00178 0.05117 0.05287 0.00997 D37 0.04388 0.00053 0.00038 0.00807 0.00835 0.05223 D38 -3.09846 -0.00068 -0.00048 -0.00779 -0.00814 -3.10660 D39 -3.12481 0.00035 0.00032 0.00421 0.00441 -3.12040 D40 0.01603 -0.00086 -0.00053 -0.01165 -0.01209 0.00394 D41 3.09976 0.00073 0.00048 0.00987 0.01037 3.11013 D42 -0.03595 0.00029 0.00021 0.00328 0.00354 -0.03242 D43 -0.01512 0.00088 0.00053 0.01363 0.01420 -0.00092 D44 3.13235 0.00044 0.00026 0.00704 0.00737 3.13972 D45 3.13813 0.00022 0.00015 0.00354 0.00363 -3.14143 D46 0.00341 0.00017 0.00011 0.00165 0.00173 0.00514 D47 0.00724 -0.00065 -0.00042 -0.00943 -0.00983 -0.00259 D48 -3.14015 -0.00025 -0.00017 -0.00302 -0.00308 3.13996 D49 3.12342 0.00099 0.00069 0.01383 0.01443 3.13785 D50 -0.01564 0.00052 0.00037 0.00815 0.00844 -0.00720 D51 -0.00128 -0.00073 -0.00053 -0.00766 -0.00819 -0.00947 D52 -3.14045 -0.00036 -0.00024 -0.00443 -0.00462 3.13811 D53 3.13199 -0.00053 -0.00037 -0.00770 -0.00810 3.12390 D54 -0.00874 0.00088 0.00058 0.01050 0.01115 0.00241 D55 0.01359 -0.00005 -0.00000 -0.00187 -0.00177 0.01182 D56 -3.13042 -0.00042 -0.00029 -0.00510 -0.00535 -3.13577 D57 -3.04221 -0.00238 -0.00140 0.00536 0.00399 -3.03821 D58 -0.93505 -0.00179 -0.00095 0.00467 0.00377 -0.93128 D59 1.08881 -0.00206 -0.00098 0.00479 0.00384 1.09265 D60 1.10963 -0.00107 -0.00111 0.02579 0.02463 1.13426 D61 -3.06639 -0.00048 -0.00066 0.02509 0.02440 -3.04199 D62 -1.04254 -0.00075 -0.00069 0.02522 0.02448 -1.01806 D63 -1.01336 0.00268 0.00143 0.04198 0.04341 -0.96995 D64 1.09380 0.00326 0.00188 0.04128 0.04318 1.13698 D65 3.11765 0.00300 0.00185 0.04141 0.04326 -3.12227 D66 1.14514 0.00315 0.00220 0.02147 0.02361 1.16876 D67 -1.99056 0.00252 0.00170 0.01305 0.01468 -1.97587 D68 -3.00257 0.00032 0.00021 0.00355 0.00375 -2.99881 D69 0.14492 -0.00031 -0.00029 -0.00487 -0.00518 0.13974 D70 -0.88646 -0.00266 -0.00203 -0.00696 -0.00891 -0.89537 D71 2.26102 -0.00329 -0.00253 -0.01538 -0.01784 2.24318 D72 -3.10973 -0.00084 -0.00044 -0.06798 -0.06843 3.10503 D73 1.06442 0.00080 0.00059 -0.06140 -0.06078 1.00364 D74 -0.96318 -0.00156 -0.00109 -0.06981 -0.07092 -1.03410 D75 1.07333 -0.00103 -0.00068 -0.06827 -0.06896 1.00437 D76 -1.03571 0.00061 0.00036 -0.06169 -0.06131 -1.09703 D77 -3.06331 -0.00175 -0.00133 -0.07010 -0.07145 -3.13476 D78 -1.02246 -0.00036 -0.00004 -0.06675 -0.06680 -1.08926 D79 -3.13150 0.00128 0.00099 -0.06017 -0.05915 3.09253 D80 1.12409 -0.00108 -0.00069 -0.06858 -0.06929 1.05480 D81 1.08594 0.00104 0.00052 0.04935 0.04989 1.13583 D82 -3.11871 0.00205 0.00139 0.05278 0.05420 -3.06451 D83 -0.96960 -0.00103 -0.00052 0.03419 0.03364 -0.93595 D84 -3.10042 0.00135 0.00074 0.04854 0.04927 -3.05115 D85 -1.02188 0.00236 0.00161 0.05196 0.05358 -0.96830 D86 1.12723 -0.00072 -0.00031 0.03338 0.03302 1.16025 D87 -1.01620 -0.00040 -0.00046 0.04191 0.04147 -0.97473 D88 1.06234 0.00061 0.00041 0.04534 0.04578 1.10812 D89 -3.07174 -0.00247 -0.00151 0.02675 0.02522 -3.04652 D90 2.67940 -0.00198 -0.00114 -0.00253 -0.00364 2.67576 D91 0.52714 0.00227 0.00163 0.01053 0.01222 0.53935 D92 -1.50892 0.00348 0.00253 0.02153 0.02403 -1.48489 D93 -1.51443 -0.00149 -0.00114 0.00450 0.00334 -1.51109 D94 2.61649 0.00276 0.00162 0.01756 0.01920 2.63569 D95 0.58044 0.00398 0.00253 0.02855 0.03101 0.61145 D96 0.66703 -0.00614 -0.00401 -0.02368 -0.02769 0.63934 D97 -1.48523 -0.00189 -0.00124 -0.01062 -0.01183 -1.49707 D98 2.76189 -0.00067 -0.00034 0.00038 -0.00002 2.76188 D99 -2.37327 0.00279 0.00160 0.02833 0.02998 -2.34329 D100 -0.25156 -0.00137 -0.00109 0.01579 0.01475 -0.23681 D101 1.81384 -0.00258 -0.00198 0.00709 0.00517 1.81902 D102 1.79649 0.00387 0.00262 0.02682 0.02949 1.82598 D103 -2.36498 -0.00030 -0.00007 0.01429 0.01427 -2.35072 D104 -0.29958 -0.00150 -0.00097 0.00558 0.00469 -0.29489 D105 -0.34878 0.00385 0.00263 0.03514 0.03770 -0.31109 D106 1.77293 -0.00031 -0.00006 0.02260 0.02247 1.79540 D107 -2.44486 -0.00152 -0.00096 0.01389 0.01289 -2.43196 D108 -0.19035 0.00041 0.00033 -0.01243 -0.01211 -0.20246 D109 -2.29969 -0.00102 -0.00062 -0.00993 -0.01058 -2.31027 D110 1.89796 0.00165 0.00098 -0.00046 0.00051 1.89847 D111 1.94596 0.00166 0.00115 -0.01710 -0.01588 1.93008 D112 -0.16337 0.00023 0.00019 -0.01460 -0.01435 -0.17773 D113 -2.24891 0.00289 0.00179 -0.00514 -0.00327 -2.25217 D114 -2.28686 -0.00204 -0.00120 -0.03189 -0.03308 -2.31995 D115 1.88699 -0.00347 -0.00216 -0.02939 -0.03156 1.85543 D116 -0.19855 -0.00080 -0.00056 -0.01992 -0.02047 -0.21902 D117 0.02938 -0.00050 -0.00030 -0.00799 -0.00832 0.02105 D118 -3.11949 -0.00040 -0.00022 -0.00596 -0.00627 -3.12576 D119 -3.11484 -0.00000 0.00003 -0.00211 -0.00213 -3.11697 D120 0.01948 0.00010 0.00011 -0.00008 -0.00007 0.01940 D121 -0.01251 0.00044 0.00027 0.00647 0.00673 -0.00578 D122 3.13483 0.00038 0.00023 0.00486 0.00512 3.13995 D123 3.12840 -0.00067 -0.00048 -0.00790 -0.00856 3.11984 D124 -0.00744 -0.00073 -0.00052 -0.00951 -0.01017 -0.01762 Item Value Threshold Converged? Maximum Force 0.061220 0.002500 NO RMS Force 0.007546 0.001667 NO Maximum Displacement 0.837781 0.010000 NO RMS Displacement 0.223153 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.305891 0.000000 3 O 4.948495 2.641712 0.000000 4 O 6.070391 11.700104 10.093800 0.000000 5 O 3.125294 3.583561 3.510033 8.738328 0.000000 6 O 4.614601 10.042572 8.776059 2.165379 6.940222 7 N 5.185963 11.455207 9.838688 2.943729 8.193341 8 N 8.833173 7.299602 9.153930 12.782558 6.483550 9 N 5.350634 3.259498 4.729428 10.700256 2.330550 10 N 7.140386 5.047866 6.901121 12.222906 4.412354 11 N 7.555998 6.391330 7.899373 11.086989 5.380773 12 N 5.608809 4.410028 5.558187 9.787149 3.225059 13 C 4.178897 10.290345 8.618706 2.406068 7.166859 14 C 1.822061 7.707980 6.085741 4.326165 4.708656 15 C 2.749379 9.002218 7.461068 3.749792 5.771523 16 C 1.823319 4.939505 3.479691 6.850687 2.416262 17 C 4.505364 2.471191 3.362525 10.130533 1.423203 18 C 2.760489 3.571777 2.468287 8.349531 1.430082 19 C 5.090746 1.423248 2.458329 10.370311 2.344558 20 C 4.207103 2.474684 1.426082 9.339700 2.383143 21 C 4.843765 10.603080 9.087425 1.303140 7.523435 22 C 7.687428 6.190856 7.916559 11.746977 5.281124 23 C 5.754581 4.069622 5.547848 10.511503 2.999957 24 C 6.842157 5.060232 6.801495 11.495945 4.188680 25 C 6.295527 4.025908 5.738128 11.746663 3.443265 26 C 6.595381 5.597779 6.831707 10.132252 4.494766 27 H 6.868491 0.973487 3.601790 12.288707 3.922458 28 H 4.661750 3.609746 0.973073 9.529263 3.894537 29 H 6.437596 12.188866 10.438011 0.943903 9.258384 30 H 5.172748 11.453498 9.756354 3.845884 8.238196 31 H 6.088459 12.305700 10.610033 2.656964 9.105804 32 H 9.526286 8.064898 9.912644 13.119998 7.277148 33 H 9.083547 7.479085 9.395009 13.285217 6.697051 34 H 4.450868 10.368143 8.471168 2.635497 7.475853 35 H 2.416674 7.833932 5.902946 4.470764 5.189741 36 H 2.408209 7.715276 6.265216 4.011735 4.774553 37 H 2.885939 9.139895 7.506198 4.540149 5.964772 38 H 2.922277 9.078300 7.825158 4.054011 5.654678 39 H 2.416886 5.277582 3.324638 6.776642 3.356466 40 H 2.422131 5.116126 4.009901 6.607960 2.636002 41 H 4.802103 2.573231 3.379667 10.697797 2.066412 42 H 2.877596 3.852552 2.468950 8.721680 2.065273 43 H 5.489976 2.059054 3.252525 10.329575 2.800909 44 H 4.446141 3.121650 2.057282 8.942490 3.019171 45 H 6.540203 4.130520 5.770097 12.240687 3.810612 46 H 6.817493 6.145756 7.149859 9.764611 5.043982 6 7 8 9 10 6 O 0.000000 7 N 3.327873 0.000000 8 N 10.619142 12.604977 0.000000 9 N 8.734908 10.207528 4.618363 0.000000 10 N 10.151156 11.601847 3.050503 2.253735 0.000000 11 N 8.954600 11.307765 2.316317 4.036124 3.692794 12 N 7.740785 9.930694 4.142179 2.456253 3.557653 13 C 2.397003 1.485343 11.853237 9.259097 10.820640 14 C 3.156620 3.856208 10.022711 6.908658 8.688379 15 C 2.848020 2.453579 10.653880 7.862042 9.417840 16 C 5.366769 6.608870 8.464326 4.671614 6.764069 17 C 8.314423 9.607163 6.023932 1.437632 3.632345 18 C 6.786773 7.896013 7.822543 3.555020 5.742115 19 C 8.657535 10.190023 6.738606 2.531219 4.661986 20 C 7.822874 9.206101 7.968716 3.705307 5.947373 21 C 1.219344 2.413034 11.660023 9.481382 10.986662 22 C 9.597091 11.648572 1.341041 3.528952 2.541039 23 C 8.455140 10.300519 3.649504 1.369782 2.277688 24 C 9.385431 11.173025 2.412121 2.206849 1.367742 25 C 9.759357 11.026919 4.281377 1.375557 1.322202 26 C 8.044721 10.482886 3.551388 3.585869 4.034376 27 H 10.534126 12.019270 6.638967 2.960905 4.410276 28 H 8.374691 9.294265 9.868726 5.454056 7.665849 29 H 2.998099 2.775696 13.572012 11.305014 12.877330 30 H 4.197766 1.020021 12.926995 10.295117 11.708889 31 H 3.682014 1.020402 13.476946 11.140160 12.558241 32 H 10.959272 13.097240 0.987955 5.493851 4.029852 33 H 11.126603 12.902676 0.987559 4.727183 2.792565 34 H 3.127065 2.125633 12.559721 9.676527 11.384134 35 H 3.759129 4.150913 10.860036 7.476093 9.393324 36 H 2.542239 4.229580 9.638806 6.840973 8.592430 37 H 3.910211 2.610942 11.112019 8.085511 9.632943 38 H 2.747636 2.702049 9.970652 7.552214 8.906377 39 H 5.581125 6.676527 9.469455 5.571449 7.732707 40 H 4.965697 6.752747 7.977785 4.620438 6.639185 41 H 8.961830 9.919067 6.630922 2.071856 3.901950 42 H 7.295417 7.949363 8.483323 4.045205 6.131843 43 H 8.548683 10.411265 6.231403 2.650754 4.614407 44 H 7.470715 9.152225 8.203398 4.319942 6.527327 45 H 10.322650 11.314105 5.154987 2.149300 2.104621 46 H 7.729328 10.409954 4.378603 4.484180 5.096355 11 12 13 14 15 11 N 0.000000 12 N 2.393220 0.000000 13 C 10.385074 8.858348 0.000000 14 C 8.508991 6.670306 2.586690 0.000000 15 C 9.306418 7.698309 1.537754 1.538334 0.000000 16 C 6.942390 4.710731 5.370384 2.785779 4.183985 17 C 5.169627 3.112434 8.584201 6.102460 7.185347 18 C 6.542446 4.228430 6.756911 4.185103 5.446656 19 C 5.563243 3.340816 9.014672 6.448001 7.740161 20 C 6.583741 4.208745 7.966601 5.384492 6.774953 21 C 10.038323 8.689291 1.497674 3.172961 2.558609 22 C 1.343921 2.801831 10.804533 8.864279 9.601705 23 C 2.689130 1.339458 9.327567 7.092690 8.031278 24 C 2.367123 2.422547 10.312882 8.210284 9.002313 25 C 4.429663 3.510651 10.201273 7.944937 8.752539 26 C 1.349851 1.339139 9.450376 7.469869 8.400379 27 H 5.943848 4.230387 10.892015 8.330435 9.569318 28 H 8.517262 6.135594 8.058914 5.604088 6.988523 29 H 11.907056 10.523554 2.483339 4.668149 3.983961 30 H 11.725753 10.255265 2.047534 4.036554 2.622099 31 H 12.113478 10.758323 2.064051 4.623108 3.346545 32 H 2.509258 4.690275 12.347244 10.605607 11.220524 33 H 3.211993 4.739170 12.215832 10.381794 10.955269 34 H 11.019387 9.333259 1.104458 2.779659 2.151832 35 H 9.287090 7.308516 2.830524 1.096281 2.178075 36 H 7.962159 6.217582 2.862507 1.092552 2.172355 37 H 9.912563 8.238000 2.144903 2.152863 1.096777 38 H 8.727967 7.331843 2.157161 2.168921 1.094319 39 H 7.874934 5.593597 5.366810 2.884305 4.364931 40 H 6.256764 4.097972 5.453173 2.992836 4.397732 41 H 6.068756 4.157742 8.972997 6.516265 7.520668 42 H 7.410748 5.157643 6.911700 4.423315 5.552173 43 H 4.818544 2.629517 9.191224 6.678472 7.994663 44 H 6.561470 4.200863 7.820852 5.297818 6.775826 45 H 5.484215 4.497413 10.541720 8.282313 9.048126 46 H 2.063335 2.055504 9.323993 7.451892 8.412009 16 17 18 19 20 16 C 0.000000 17 C 3.624432 0.000000 18 C 1.532065 2.287853 0.000000 19 C 3.705459 1.543967 2.436754 0.000000 20 C 2.608038 2.421925 1.552375 1.542505 0.000000 21 C 5.743274 8.928498 7.205766 9.261500 8.285526 22 C 7.196787 4.870586 6.576627 5.512705 6.690079 23 C 5.042171 2.519397 4.239019 3.200382 4.330302 24 C 6.335498 3.615587 5.514986 4.428275 5.659875 25 C 5.855752 2.511009 4.682215 3.669807 4.897740 26 C 5.803074 4.426150 5.499136 4.619623 5.475457 27 H 5.601797 2.611892 4.221410 1.932338 3.287787 28 H 3.239231 4.053059 2.605412 3.277696 1.936937 29 H 7.284986 10.658314 8.779750 10.895063 9.788236 30 H 6.693301 9.624893 7.886127 10.252035 9.237841 31 H 7.407128 10.524067 8.751220 11.037284 10.003224 32 H 9.136675 6.870376 8.585517 7.487015 8.691976 33 H 8.816171 6.162170 8.075428 7.013001 8.282817 34 H 5.451601 8.863631 6.860942 9.155787 7.970241 35 H 2.979741 6.510174 4.380379 6.667835 5.418728 36 H 2.879125 6.150223 4.358837 6.385764 5.398544 37 H 4.488275 7.332986 5.583064 7.965584 6.975485 38 H 4.455575 7.062312 5.605441 7.771588 6.994572 39 H 1.095854 4.400389 2.156818 4.198358 2.818357 40 H 1.094900 3.803441 2.161778 3.770679 2.885934 41 H 4.118066 1.099490 2.654577 2.167134 2.864218 42 H 2.158356 2.705577 1.100277 3.027029 2.164278 43 H 4.028078 2.171903 3.061140 1.094823 2.161355 44 H 2.654760 3.228540 2.200588 2.172217 1.097044 45 H 6.194377 2.822373 4.906702 4.011854 5.155112 46 H 5.948967 5.130895 5.866799 5.118013 5.779511 21 22 23 24 25 21 C 0.000000 22 C 10.621019 0.000000 23 C 9.337293 2.398741 0.000000 24 C 10.308918 1.411719 1.400354 0.000000 25 C 10.495118 3.522121 2.192035 2.125342 0.000000 26 C 9.099654 2.330870 2.254657 2.687558 4.379874 27 H 11.164520 5.620861 3.715823 4.501659 3.507285 28 H 8.577999 8.606029 6.226625 7.522297 6.500996 29 H 1.922722 12.525258 11.201653 12.208744 12.339169 30 H 3.294822 11.970921 10.518498 11.391142 11.057514 31 H 2.614271 12.516207 11.194299 12.085235 11.993971 32 H 12.047689 2.020932 4.417953 3.297071 5.244664 33 H 12.123240 2.029222 3.999827 2.624647 4.106395 34 H 2.117985 11.453332 9.822986 10.894663 10.672293 35 H 3.525392 9.657569 7.749733 8.944066 8.555340 36 H 2.892127 8.464584 6.822804 7.953332 7.958690 37 H 3.468237 10.082229 8.420999 9.366444 8.881997 38 H 2.793866 8.994417 7.625453 8.476118 8.361083 39 H 5.789079 8.180615 5.984639 7.316007 6.767417 40 H 5.536131 6.686282 4.689246 6.001115 5.895010 41 H 9.476039 5.594714 3.379759 4.239362 2.608179 42 H 7.569551 7.300153 4.961466 6.129246 4.954968 43 H 9.261453 4.963267 2.823272 4.090595 3.881944 44 H 7.973693 6.882518 4.645448 6.028450 5.614115 45 H 10.970624 4.523738 3.211382 3.153334 1.062443 46 H 8.823059 3.274485 3.218749 3.750447 5.389381 26 27 28 29 30 26 C 0.000000 27 H 5.320703 0.000000 28 H 7.388470 4.567427 0.000000 29 H 10.936089 12.818136 9.811119 0.000000 30 H 10.905630 12.038411 9.187075 3.552296 0.000000 31 H 11.267396 12.893777 10.020008 2.236432 1.630859 32 H 3.852157 7.406883 10.614040 13.942911 13.479210 33 H 4.351893 6.773461 10.133120 14.044552 13.161899 34 H 10.003521 11.045469 7.811664 2.435248 2.382223 35 H 8.175812 8.550651 5.272921 4.653831 4.220531 36 H 6.884232 8.299417 5.847450 4.538530 4.637756 37 H 9.040223 9.726214 7.003903 4.590428 2.336039 38 H 7.933628 9.548609 7.472126 4.434236 2.998484 39 H 6.676855 6.059495 2.802202 7.117372 6.720612 40 H 5.051469 5.694323 3.879205 7.158431 6.996151 41 H 5.442619 2.722108 4.078294 11.158339 9.825683 42 H 6.453182 4.534124 2.498504 9.056165 7.797560 43 H 3.796294 2.282888 3.990297 10.924522 10.577014 44 H 5.335797 3.891800 2.290826 9.425314 9.281466 45 H 5.429679 3.643166 6.533242 12.775080 11.250201 46 H 1.063092 5.968092 7.624012 10.599216 10.911979 31 32 33 34 35 31 H 0.000000 32 H 13.934502 0.000000 33 H 13.806602 1.709816 0.000000 34 H 2.394451 13.077827 12.931587 0.000000 35 H 4.783968 11.458573 11.225066 2.574116 0.000000 36 H 4.899928 10.143874 10.089316 3.158499 1.777634 37 H 3.535893 11.742971 11.329476 2.484438 2.510235 38 H 3.653693 10.510879 10.255923 3.055410 3.079113 39 H 7.388304 10.128967 9.838743 5.225073 2.659742 40 H 7.507145 8.565038 8.435354 5.628628 3.339506 41 H 10.859944 7.536068 6.621266 9.210552 6.858451 42 H 8.824724 9.304608 8.628658 6.949644 4.509196 43 H 11.226898 6.883872 6.638707 9.379318 6.959137 44 H 9.881242 8.834704 8.634341 7.787310 5.279616 45 H 12.300537 6.133422 4.836707 10.970280 8.834435 46 H 11.127091 4.498988 5.251350 9.854867 8.124669 36 37 38 39 40 36 H 0.000000 37 H 3.062734 0.000000 38 H 2.508794 1.763091 0.000000 39 H 3.053778 4.613617 4.874619 0.000000 40 H 2.670210 4.933981 4.540346 1.780045 0.000000 41 H 6.730740 7.509866 7.440558 4.796193 4.535766 42 H 4.842004 5.470517 5.786468 2.522451 3.063354 43 H 6.435753 8.357182 7.966200 4.558227 3.785331 44 H 5.128544 7.117388 7.036091 2.696115 2.604630 45 H 8.425864 9.051233 8.705138 7.044703 6.407178 46 H 6.738400 9.150076 7.982188 6.734795 5.059437 41 42 43 44 45 41 H 0.000000 42 H 2.612992 0.000000 43 H 3.047028 3.873240 0.000000 44 H 3.861085 3.001852 2.276357 0.000000 45 H 2.475542 4.946878 4.458914 6.011887 0.000000 46 H 6.197779 6.894983 4.198044 5.439347 6.426200 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.151150 0.908420 0.946223 2 8 0 3.471428 3.224011 -0.723784 3 8 0 1.035005 4.235836 -0.860521 4 8 0 -7.139001 -1.664493 -1.367024 5 8 0 0.947926 1.027341 0.560153 6 8 0 -5.042486 -2.092888 -1.035410 7 7 0 -6.922702 -1.045252 1.502696 8 7 0 5.345449 -3.735257 0.434151 9 7 0 3.163169 0.324071 0.732118 10 7 0 4.677545 -1.039137 1.695264 11 7 0 3.849027 -3.136097 -1.229295 12 7 0 2.629296 -1.077090 -1.213366 13 6 0 -6.055118 -0.490830 0.432108 14 6 0 -3.710936 0.543730 0.077906 15 6 0 -4.677229 -0.173186 1.036436 16 6 0 -1.179566 1.584897 -0.440462 17 6 0 2.302979 1.462456 0.556229 18 6 0 0.167448 2.116278 0.059947 19 6 0 2.453926 2.230170 -0.774810 20 6 0 1.047140 2.817628 -1.009687 21 6 0 -6.035966 -1.470056 -0.700931 22 6 0 4.476416 -2.850252 -0.075692 23 6 0 3.254508 -0.786085 -0.065074 24 6 0 4.195208 -1.618442 0.554004 25 6 0 4.039552 0.116424 1.771826 26 6 0 2.968701 -2.255719 -1.750888 27 1 0 4.299122 2.749362 -0.530632 28 1 0 0.107471 4.510782 -0.965197 29 1 0 -7.893213 -1.166388 -1.094981 30 1 0 -6.998081 -0.348685 2.244017 31 1 0 -7.867704 -1.177794 1.141277 32 1 0 5.601122 -4.529185 -0.095344 33 1 0 5.722652 -3.603909 1.337333 34 1 0 -6.489086 0.454027 0.059626 35 1 0 -4.153181 1.480657 -0.280450 36 1 0 -3.494698 -0.091851 -0.784039 37 1 0 -4.834392 0.467294 1.912796 38 1 0 -4.223484 -1.102865 1.393292 39 1 0 -1.738755 2.403547 -0.907384 40 1 0 -1.011726 0.803259 -1.188578 41 1 0 2.463705 2.159557 1.391152 42 1 0 -0.009551 2.829254 0.879061 43 1 0 2.683163 1.526016 -1.581195 44 1 0 0.709637 2.570547 -2.023861 45 1 0 4.187142 0.817659 2.556219 46 1 0 2.500413 -2.525206 -2.666447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2549143 0.0769030 0.0650377 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2481.5702932218 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.29928092 A.U. after 13 cycles Convg = 0.5811D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047399381 RMS 0.005336471 Step number 3 out of a maximum of 265 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 --- 0.00228 0.00230 0.00234 0.00255 0.00289 Eigenvalues --- 0.00292 0.00742 0.00986 0.01191 0.01317 Eigenvalues --- 0.01338 0.01369 0.01815 0.01977 0.02091 Eigenvalues --- 0.02168 0.02215 0.02225 0.02261 0.02305 Eigenvalues --- 0.02361 0.02377 0.02401 0.02827 0.02879 Eigenvalues --- 0.03014 0.03281 0.03643 0.03991 0.04144 Eigenvalues --- 0.04568 0.04580 0.04725 0.04797 0.04848 Eigenvalues --- 0.04929 0.05011 0.05157 0.05298 0.05315 Eigenvalues --- 0.05649 0.05760 0.05910 0.06001 0.06215 Eigenvalues --- 0.06849 0.07947 0.08547 0.08699 0.10456 Eigenvalues --- 0.11032 0.11051 0.12379 0.13488 0.13594 Eigenvalues --- 0.13672 0.15437 0.15616 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16046 0.17033 0.17397 0.18474 0.19166 Eigenvalues --- 0.20054 0.21951 0.22021 0.22049 0.23533 Eigenvalues --- 0.23779 0.24383 0.24979 0.24996 0.24999 Eigenvalues --- 0.25000 0.25000 0.25348 0.25559 0.25619 Eigenvalues --- 0.25884 0.26225 0.27045 0.27575 0.27770 Eigenvalues --- 0.27907 0.27947 0.33871 0.34040 0.34253 Eigenvalues --- 0.34305 0.34325 0.34395 0.34472 0.34485 Eigenvalues --- 0.34570 0.34593 0.34734 0.35610 0.36815 Eigenvalues --- 0.38499 0.38850 0.39848 0.40138 0.41132 Eigenvalues --- 0.41472 0.43063 0.43958 0.43978 0.44123 Eigenvalues --- 0.44414 0.49073 0.50252 0.50891 0.51222 Eigenvalues --- 0.51314 0.51595 0.52973 0.53849 0.55682 Eigenvalues --- 0.55821 0.61033 0.62649 0.64310 0.73759 Eigenvalues --- 0.85280 0.973711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.05621 -2.05621 Cosine: 0.969 > 0.500 Length: 1.032 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.08663959 RMS(Int)= 0.00276505 Iteration 2 RMS(Cart)= 0.00487276 RMS(Int)= 0.00017027 Iteration 3 RMS(Cart)= 0.00002217 RMS(Int)= 0.00016998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44320 0.00559 0.01550 0.00398 0.01948 3.46268 R2 3.44557 0.00464 0.01339 0.00228 0.01566 3.46124 R3 2.68955 -0.00370 -0.00425 -0.01016 -0.01441 2.67514 R4 1.83962 -0.00263 -0.00408 -0.00011 -0.00419 1.83543 R5 2.69490 -0.00295 -0.00325 -0.00875 -0.01200 2.68291 R6 1.83884 -0.00284 -0.00450 0.00013 -0.00437 1.83447 R7 2.46258 0.04740 0.03719 0.02175 0.05894 2.52152 R8 1.78372 0.02798 0.02397 0.01071 0.03468 1.81840 R9 2.68946 -0.00236 -0.00451 -0.00538 -0.00970 2.67977 R10 2.70246 -0.00009 -0.00052 0.00133 0.00076 2.70322 R11 2.30423 -0.01108 -0.01329 -0.00385 -0.01714 2.28709 R12 2.80689 0.00168 0.00494 -0.01106 -0.00612 2.80077 R13 1.92756 -0.00081 -0.00148 0.00018 -0.00130 1.92626 R14 1.92828 -0.00074 -0.00141 -0.00002 -0.00142 1.92686 R15 2.53420 0.01265 0.01507 0.00184 0.01692 2.55112 R16 1.86697 0.01968 0.02029 0.00643 0.02672 1.89368 R17 1.86622 0.01974 0.02030 0.00629 0.02660 1.89281 R18 2.71673 0.00174 0.00219 0.00438 0.00657 2.72330 R19 2.58851 0.01183 0.01731 0.00708 0.02441 2.61292 R20 2.59943 0.00966 0.01244 0.00247 0.01493 2.61435 R21 2.58466 0.01320 0.01683 0.00495 0.02175 2.60641 R22 2.49860 -0.01078 -0.01725 -0.00329 -0.02055 2.47804 R23 2.53964 -0.00328 -0.00608 0.00592 -0.00021 2.53943 R24 2.55085 -0.00494 -0.00855 -0.00157 -0.01005 2.54080 R25 2.53121 -0.00367 -0.00615 0.00665 0.00055 2.53175 R26 2.53061 -0.00585 -0.00998 0.00486 -0.00501 2.52560 R27 2.90593 -0.00476 -0.01387 0.00408 -0.00979 2.89615 R28 2.83019 0.01784 0.03079 0.01411 0.04491 2.87510 R29 2.08712 0.00348 0.00681 0.00028 0.00709 2.09421 R30 2.90703 -0.00365 -0.00814 -0.00265 -0.01080 2.89623 R31 2.07167 0.00146 0.00291 0.00040 0.00332 2.07499 R32 2.06462 0.00045 0.00081 -0.00043 0.00038 2.06500 R33 2.07261 0.00087 0.00156 0.00111 0.00267 2.07528 R34 2.06796 -0.00024 0.00006 -0.00130 -0.00125 2.06672 R35 2.89518 -0.00532 -0.01254 -0.00500 -0.01754 2.87764 R36 2.07086 0.00143 0.00292 0.00049 0.00341 2.07427 R37 2.06906 0.00055 0.00125 -0.00052 0.00073 2.06979 R38 2.91767 0.00062 -0.00039 0.00261 0.00231 2.91998 R39 2.07773 0.00067 0.00132 0.00108 0.00239 2.08013 R40 2.93356 0.00159 0.00482 0.00514 0.00980 2.94336 R41 2.07922 0.00112 0.00294 -0.00068 0.00225 2.08148 R42 2.91491 -0.00019 0.00028 0.00785 0.00807 2.92299 R43 2.06892 0.00054 0.00142 -0.00054 0.00089 2.06981 R44 2.07311 0.00117 0.00229 0.00098 0.00327 2.07638 R45 2.66776 0.00061 0.00080 0.00033 0.00101 2.66877 R46 2.64629 -0.00043 0.00129 -0.00417 -0.00294 2.64335 R47 2.00773 0.01467 0.02168 0.00518 0.02686 2.03458 R48 2.00895 0.01689 0.02501 0.00726 0.03226 2.04122 A1 1.73958 -0.00302 -0.00842 -0.00106 -0.00947 1.73011 A2 1.84886 0.00212 0.00876 0.00280 0.01156 1.86042 A3 1.85236 0.00244 0.00979 0.00477 0.01456 1.86692 A4 2.03788 -0.01115 -0.06540 -0.00864 -0.07404 1.96384 A5 1.86070 -0.00268 -0.01063 0.00976 -0.00131 1.85939 A6 1.88820 0.00110 0.00270 0.00453 0.00707 1.89526 A7 1.91148 0.00472 0.01786 0.00719 0.02490 1.93638 A8 1.85218 -0.00183 -0.00177 0.00324 0.00114 1.85332 A9 2.08780 -0.00086 -0.00382 -0.00112 -0.00496 2.08284 A10 2.10301 -0.00004 0.00005 -0.00114 -0.00110 2.10191 A11 2.09231 0.00090 0.00373 0.00218 0.00588 2.09820 A12 2.22743 0.00026 0.00157 0.00258 0.00413 2.23157 A13 2.20584 -0.00075 -0.00153 0.00029 -0.00126 2.20458 A14 1.84945 0.00048 -0.00018 -0.00298 -0.00317 1.84628 A15 1.82174 -0.00186 -0.00790 0.00192 -0.00608 1.81567 A16 2.09142 -0.00661 -0.02088 0.00044 -0.02047 2.07095 A17 2.00096 -0.01496 -0.04140 0.00061 -0.04058 1.96038 A18 1.89359 0.00024 -0.00236 0.00488 0.00177 1.89536 A19 1.88463 0.00180 -0.00383 -0.00006 -0.00431 1.88031 A20 1.91017 0.00225 0.04148 0.00078 0.04211 1.95229 A21 2.00525 -0.00491 -0.02948 -0.00587 -0.03566 1.96959 A22 1.88378 0.00094 0.00710 0.00215 0.00837 1.89215 A23 1.88518 -0.00005 -0.00807 -0.00171 -0.00995 1.87523 A24 1.91141 -0.00081 -0.00199 0.00101 -0.00099 1.91042 A25 1.90716 0.00025 0.00229 -0.00709 -0.00480 1.90236 A26 1.89967 0.00146 0.00509 0.00539 0.01048 1.91014 A27 1.92685 0.00024 -0.00138 0.00466 0.00327 1.93012 A28 1.92281 -0.00129 -0.00466 -0.00336 -0.00802 1.91479 A29 1.89561 0.00019 0.00085 -0.00064 0.00021 1.89582 A30 1.99790 -0.00283 -0.00836 -0.00418 -0.01256 1.98534 A31 1.88204 -0.00037 -0.00864 0.00636 -0.00221 1.87983 A32 1.90096 0.00040 -0.00101 -0.00426 -0.00526 1.89570 A33 1.89203 0.00196 0.00895 0.00255 0.01141 1.90344 A34 1.91629 0.00106 0.00529 -0.00069 0.00448 1.92076 A35 1.87021 -0.00010 0.00449 0.00070 0.00509 1.87530 A36 1.92706 0.00227 0.01032 -0.00070 0.00962 1.93669 A37 1.90636 -0.00024 0.00039 -0.00634 -0.00590 1.90046 A38 1.91396 0.00021 0.00436 0.00403 0.00838 1.92235 A39 1.90573 -0.00171 -0.01225 0.00743 -0.00484 1.90090 A40 1.91346 -0.00109 -0.00143 -0.00573 -0.00725 1.90621 A41 1.89695 0.00054 -0.00158 0.00136 -0.00028 1.89667 A42 1.90420 0.00004 0.00622 -0.00031 0.00612 1.91032 A43 1.82087 0.00236 0.01164 -0.00466 0.00677 1.82765 A44 1.90808 0.00103 0.02316 0.00222 0.02549 1.93357 A45 2.02719 -0.00249 -0.01219 -0.00227 -0.01462 2.01256 A46 1.89830 -0.00111 -0.02206 0.00279 -0.01965 1.87864 A47 1.90191 0.00048 -0.00214 0.00222 -0.00062 1.90129 A48 1.90708 -0.00071 0.00023 -0.00473 -0.00424 1.90284 A49 1.85017 0.00192 0.01011 0.00190 0.01165 1.86182 A50 1.89739 0.00019 0.01269 -0.00805 0.00469 1.90208 A51 2.01515 -0.00205 -0.01138 0.00144 -0.00974 2.00541 A52 1.90337 0.00223 0.01014 0.00494 0.01474 1.91810 A53 1.88742 -0.00152 -0.02036 0.00369 -0.01665 1.87077 A54 1.96731 0.00245 0.00761 0.00164 0.00934 1.97665 A55 1.97309 -0.00270 -0.01648 0.00337 -0.01295 1.96014 A56 1.90269 0.00244 0.03250 -0.00063 0.03194 1.93463 A57 1.80439 -0.00088 -0.00760 0.00090 -0.00717 1.79723 A58 1.91307 -0.00198 -0.01461 -0.00536 -0.02030 1.89277 A59 1.90049 0.00040 -0.00430 -0.00016 -0.00453 1.89596 A60 1.95239 0.00249 0.00797 -0.00349 0.00429 1.95668 A61 1.95043 -0.00247 -0.01887 0.00090 -0.01764 1.93279 A62 1.89448 0.00176 0.02593 -0.00232 0.02350 1.91798 A63 1.81299 -0.00145 -0.00251 -0.00340 -0.00651 1.80648 A64 1.94002 -0.00093 -0.00889 0.00302 -0.00577 1.93425 A65 1.91301 0.00041 -0.00573 0.00561 -0.00001 1.91300 A66 2.06375 0.00837 0.00103 0.02030 0.02126 2.08500 A67 2.06398 -0.00980 -0.01848 -0.01815 -0.03670 2.02728 A68 2.15546 0.00143 0.01747 -0.00207 0.01533 2.17079 A69 2.08117 -0.00023 -0.00080 -0.00167 -0.00238 2.07878 A70 2.13571 -0.00069 -0.00414 -0.00081 -0.00486 2.13084 A71 2.06630 0.00092 0.00494 0.00251 0.00725 2.07356 A72 2.27035 -0.00373 -0.01362 -0.00371 -0.01735 2.25300 A73 1.84340 -0.00640 -0.01287 0.00204 -0.01087 1.83252 A74 2.16930 0.01012 0.02632 0.00192 0.02814 2.19744 A75 2.30705 0.00018 0.00001 0.00384 0.00398 2.31103 A76 1.93267 0.00484 0.01196 -0.00173 0.01028 1.94295 A77 2.04346 -0.00502 -0.01196 -0.00211 -0.01425 2.02921 A78 1.97750 0.00293 0.00917 0.00075 0.00985 1.98735 A79 2.14946 -0.00547 -0.02296 -0.00885 -0.03184 2.11762 A80 2.15623 0.00254 0.01381 0.00813 0.02191 2.17813 A81 2.19471 0.01555 0.04299 -0.00312 0.03997 2.23469 A82 2.04287 -0.00830 -0.02518 0.00053 -0.02476 2.01811 A83 2.04559 -0.00725 -0.01783 0.00269 -0.01524 2.03035 D1 3.05146 -0.00030 0.03083 -0.04402 -0.01320 3.03826 D2 -1.11910 -0.00036 0.02932 -0.04210 -0.01277 -1.13188 D3 0.94842 0.00086 0.03461 -0.04382 -0.00921 0.93921 D4 3.04021 -0.00083 -0.19602 0.17677 -0.01930 3.02091 D5 0.94439 0.00004 -0.18756 0.17205 -0.01552 0.92887 D6 -1.13270 -0.00059 -0.18847 0.17180 -0.01661 -1.14931 D7 1.05644 0.00196 0.05246 0.05328 0.10611 1.16255 D8 3.09498 0.00067 0.03663 0.05787 0.09444 -3.09377 D9 -1.07197 0.00112 0.04343 0.05945 0.10256 -0.96941 D10 -1.05226 -0.00183 -0.03112 -0.03403 -0.06559 -1.11784 D11 -3.07679 -0.00002 -0.02099 -0.02811 -0.04899 -3.12578 D12 1.09467 -0.00014 -0.01946 -0.03414 -0.05327 1.04139 D13 -3.13303 0.00093 0.01701 -0.00217 0.01479 -3.11823 D14 0.00569 0.00084 0.00587 0.02750 0.03342 0.03911 D15 -2.89787 0.00079 0.00443 0.00896 0.01345 -2.88442 D16 -0.72078 -0.00074 0.00022 0.00329 0.00343 -0.71735 D17 1.31135 0.00150 0.01395 0.00446 0.01848 1.32983 D18 2.78574 -0.00117 -0.02284 -0.02167 -0.04456 2.74118 D19 0.60352 0.00054 -0.01549 -0.02180 -0.03747 0.56605 D20 -1.42194 0.00122 -0.00318 -0.02318 -0.02644 -1.44838 D21 1.03566 0.00188 0.01803 -0.00199 0.01622 1.05188 D22 -3.06390 -0.00285 -0.02247 -0.00616 -0.02886 -3.09275 D23 -1.01583 -0.00066 -0.01177 -0.00781 -0.01981 -1.03564 D24 3.04714 0.00281 0.02674 0.00814 0.03525 3.08239 D25 -1.05241 -0.00192 -0.01376 0.00397 -0.00983 -1.06225 D26 0.99565 0.00028 -0.00306 0.00232 -0.00079 0.99486 D27 0.13505 -0.00239 -0.04774 -0.02978 -0.07747 0.05759 D28 -3.00294 -0.00220 -0.03954 -0.03998 -0.07958 -3.08252 D29 -2.99452 -0.00211 -0.04383 -0.02220 -0.06597 -3.06049 D30 0.15067 -0.00193 -0.03563 -0.03240 -0.06808 0.08259 D31 1.03442 0.00138 0.04436 0.03484 0.07916 1.11359 D32 -1.01639 -0.00008 0.03263 0.04254 0.07547 -0.94092 D33 3.11448 0.00200 0.06315 0.03897 0.10186 -3.06685 D34 -2.07009 0.00154 0.05051 0.03930 0.08976 -1.98032 D35 2.16228 0.00008 0.03877 0.04699 0.08607 2.24835 D36 0.00997 0.00216 0.06929 0.04343 0.11246 0.12243 D37 0.05223 0.00031 0.01095 0.00052 0.01129 0.06353 D38 -3.10660 -0.00018 -0.01067 0.01699 0.00644 -3.10016 D39 -3.12040 0.00016 0.00578 -0.00318 0.00242 -3.11799 D40 0.00394 -0.00033 -0.01584 0.01330 -0.00243 0.00151 D41 3.11013 0.00021 0.01359 -0.02442 -0.01079 3.09934 D42 -0.03242 0.00021 0.00464 -0.00103 0.00352 -0.02890 D43 -0.00092 0.00034 0.01861 -0.02083 -0.00221 -0.00313 D44 3.13972 0.00033 0.00966 0.00255 0.01209 -3.13137 D45 -3.14143 0.00001 0.00476 -0.00848 -0.00378 3.13798 D46 0.00514 -0.00002 0.00227 -0.00949 -0.00732 -0.00219 D47 -0.00259 -0.00017 -0.01288 0.01872 0.00586 0.00327 D48 3.13996 -0.00017 -0.00403 -0.00476 -0.00899 3.13097 D49 3.13785 0.00044 0.01891 -0.01298 0.00586 -3.13948 D50 -0.00720 0.00026 0.01106 -0.00319 0.00788 0.00068 D51 -0.00947 -0.00032 -0.01073 0.01356 0.00299 -0.00648 D52 3.13811 -0.00029 -0.00606 -0.00734 -0.01322 3.12490 D53 3.12390 -0.00018 -0.01061 0.01648 0.00566 3.12955 D54 0.00241 0.00057 0.01461 -0.00271 0.01190 0.01431 D55 0.01182 -0.00011 -0.00232 -0.01033 -0.01252 -0.00070 D56 -3.13577 -0.00013 -0.00701 0.01059 0.00376 -3.13201 D57 -3.03821 -0.00157 0.00523 0.00583 0.01114 -3.02708 D58 -0.93128 -0.00116 0.00494 0.01096 0.01600 -0.91528 D59 1.09265 -0.00127 0.00504 0.01298 0.01806 1.11071 D60 1.13426 -0.00080 0.03227 0.00621 0.03836 1.17262 D61 -3.04199 -0.00039 0.03198 0.01134 0.04323 -2.99877 D62 -1.01806 -0.00049 0.03208 0.01336 0.04529 -0.97277 D63 -0.96995 0.00176 0.05689 0.01064 0.06758 -0.90237 D64 1.13698 0.00217 0.05660 0.01577 0.07244 1.20942 D65 -3.12227 0.00206 0.05670 0.01779 0.07450 -3.04777 D66 1.16876 0.00181 0.03095 -0.00830 0.02242 1.19118 D67 -1.97587 0.00171 0.01925 0.02309 0.04207 -1.93380 D68 -2.99881 0.00021 0.00492 -0.00594 -0.00103 -2.99984 D69 0.13974 0.00012 -0.00678 0.02544 0.01863 0.15837 D70 -0.89537 -0.00181 -0.01168 -0.00826 -0.01966 -0.91504 D71 2.24318 -0.00190 -0.02338 0.02313 -0.00001 2.24317 D72 3.10503 -0.00052 -0.08968 0.01808 -0.07161 3.03342 D73 1.00364 0.00038 -0.07966 0.01084 -0.06875 0.93488 D74 -1.03410 -0.00120 -0.09294 0.00893 -0.08406 -1.11816 D75 1.00437 -0.00046 -0.09037 0.02329 -0.06709 0.93728 D76 -1.09703 0.00044 -0.08035 0.01605 -0.06423 -1.16126 D77 -3.13476 -0.00114 -0.09363 0.01414 -0.07954 3.06888 D78 -1.08926 -0.00002 -0.08754 0.02327 -0.06429 -1.15355 D79 3.09253 0.00088 -0.07752 0.01603 -0.06143 3.03110 D80 1.05480 -0.00070 -0.09080 0.01411 -0.07674 0.97806 D81 1.13583 0.00056 0.06539 -0.13240 -0.06688 1.06895 D82 -3.06451 0.00114 0.07104 -0.13249 -0.06146 -3.12597 D83 -0.93595 -0.00057 0.04409 -0.12279 -0.07879 -1.01475 D84 -3.05115 0.00057 0.06457 -0.13596 -0.07130 -3.12245 D85 -0.96830 0.00116 0.07022 -0.13604 -0.06588 -1.03418 D86 1.16025 -0.00055 0.04327 -0.12635 -0.08321 1.07704 D87 -0.97473 -0.00045 0.05435 -0.13325 -0.07875 -1.05349 D88 1.10812 0.00014 0.06000 -0.13334 -0.07334 1.03478 D89 -3.04652 -0.00158 0.03305 -0.12364 -0.09067 -3.13718 D90 2.67576 -0.00119 -0.00477 0.02187 0.01723 2.69299 D91 0.53935 0.00132 0.01601 0.01630 0.03252 0.57188 D92 -1.48489 0.00218 0.03150 0.01836 0.04983 -1.43506 D93 -1.51109 -0.00089 0.00438 0.01683 0.02120 -1.48988 D94 2.63569 0.00162 0.02516 0.01126 0.03650 2.67219 D95 0.61145 0.00247 0.04064 0.01332 0.05381 0.66525 D96 0.63934 -0.00381 -0.03628 0.02069 -0.01553 0.62381 D97 -1.49707 -0.00130 -0.01551 0.01512 -0.00024 -1.49731 D98 2.76188 -0.00044 -0.00002 0.01718 0.01707 2.77894 D99 -2.34329 0.00188 0.03928 0.03724 0.07674 -2.26656 D100 -0.23681 -0.00067 0.01933 0.03440 0.05391 -0.18290 D101 1.81902 -0.00146 0.00678 0.04053 0.04751 1.86653 D102 1.82598 0.00265 0.03865 0.04096 0.07977 1.90575 D103 -2.35072 0.00011 0.01870 0.03812 0.05694 -2.29377 D104 -0.29489 -0.00069 0.00615 0.04425 0.05054 -0.24435 D105 -0.31109 0.00233 0.04940 0.03067 0.07991 -0.23118 D106 1.79540 -0.00021 0.02945 0.02783 0.05708 1.85248 D107 -2.43196 -0.00100 0.01689 0.03396 0.05068 -2.38128 D108 -0.20246 0.00011 -0.01587 -0.03998 -0.05586 -0.25832 D109 -2.31027 -0.00069 -0.01387 -0.03420 -0.04804 -2.35832 D110 1.89847 0.00099 0.00066 -0.03855 -0.03783 1.86063 D111 1.93008 0.00104 -0.02081 -0.03555 -0.05613 1.87395 D112 -0.17773 0.00024 -0.01881 -0.02976 -0.04832 -0.22604 D113 -2.25217 0.00192 -0.00428 -0.03412 -0.03811 -2.29028 D114 -2.31995 -0.00149 -0.04336 -0.04129 -0.08465 -2.40460 D115 1.85543 -0.00229 -0.04136 -0.03550 -0.07684 1.77859 D116 -0.21902 -0.00061 -0.02682 -0.03986 -0.06663 -0.28564 D117 0.02105 -0.00032 -0.01091 0.00079 -0.01019 0.01086 D118 -3.12576 -0.00026 -0.00822 0.00186 -0.00646 -3.13222 D119 -3.11697 -0.00013 -0.00279 -0.00932 -0.01228 -3.12925 D120 0.01940 -0.00008 -0.00009 -0.00826 -0.00855 0.01086 D121 -0.00578 0.00024 0.00882 -0.00265 0.00616 0.00038 D122 3.13995 0.00021 0.00671 -0.00352 0.00320 -3.14004 D123 3.11984 -0.00037 -0.01122 0.01253 0.00096 3.12080 D124 -0.01762 -0.00040 -0.01333 0.01167 -0.00200 -0.01962 Item Value Threshold Converged? Maximum Force 0.047399 0.002500 NO RMS Force 0.005336 0.001667 NO Maximum Displacement 0.428367 0.010000 NO RMS Displacement 0.086968 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.309834 0.000000 3 O 5.012174 2.609166 0.000000 4 O 6.089029 11.644662 10.095394 0.000000 5 O 3.085722 3.586140 3.490044 8.775659 0.000000 6 O 4.655605 10.008540 8.814210 2.198583 7.010890 7 N 5.179021 11.434330 9.882444 2.955199 8.170172 8 N 8.770615 7.242744 9.119247 12.902141 6.514566 9 N 5.299941 3.242597 4.681703 10.737930 2.334287 10 N 7.048154 5.062572 6.855766 12.266749 4.398302 11 N 7.533836 6.281162 7.873559 11.231299 5.445066 12 N 5.611089 4.269970 5.517389 9.897932 3.304215 13 C 4.170239 10.252524 8.645310 2.425884 7.147103 14 C 1.832370 7.687581 6.139396 4.317815 4.693507 15 C 2.752743 8.988590 7.524720 3.754162 5.745054 16 C 1.831608 4.912357 3.507438 6.848432 2.405261 17 C 4.477588 2.473618 3.311615 10.145609 1.418071 18 C 2.769376 3.579368 2.471078 8.347957 1.430484 19 C 5.064002 1.415624 2.442036 10.322614 2.347726 20 C 4.217157 2.461463 1.419734 9.303280 2.398101 21 C 4.847224 10.539374 9.092491 1.334331 7.535589 22 C 7.632318 6.112441 7.877038 11.857292 5.315784 23 C 5.725189 4.002603 5.517548 10.589389 3.052765 24 C 6.778336 5.013228 6.759912 11.573962 4.208583 25 C 6.213479 4.071547 5.695408 11.769719 3.418344 26 C 6.595068 5.450093 6.800744 10.286527 4.564736 27 H 6.890891 0.971270 3.573707 12.241933 3.964784 28 H 4.798262 3.572556 0.970761 9.574493 3.918040 29 H 6.364260 12.058744 10.356481 0.962255 9.199195 30 H 5.160581 11.448861 9.819739 3.861655 8.191675 31 H 6.089542 12.287608 10.657503 2.678505 9.093352 32 H 9.454110 8.023374 9.897935 13.224012 7.316548 33 H 9.029054 7.430418 9.350330 13.423817 6.722541 34 H 4.408413 10.288267 8.453941 2.640147 7.406725 35 H 2.423463 7.825343 5.966066 4.421442 5.166494 36 H 2.425844 7.664997 6.292421 4.021609 4.789134 37 H 2.861897 9.141311 7.595164 4.552329 5.890737 38 H 2.971251 9.087800 7.910873 4.031526 5.677312 39 H 2.421020 5.278345 3.384954 6.724020 3.348664 40 H 2.436406 5.025055 3.989325 6.639602 2.652500 41 H 4.848414 2.575914 3.311139 10.765962 2.080975 42 H 2.940371 3.890213 2.446759 8.731574 2.069902 43 H 5.373826 2.075380 3.261652 10.198133 2.765256 44 H 4.432588 3.094803 2.069905 8.866979 3.052205 45 H 6.417898 4.212270 5.697248 12.215722 3.735310 46 H 6.857871 5.985845 7.137044 9.955299 5.143481 6 7 8 9 10 6 O 0.000000 7 N 3.323804 0.000000 8 N 10.712427 12.562340 0.000000 9 N 8.787868 10.172509 4.623259 0.000000 10 N 10.202272 11.524026 3.062247 2.258670 0.000000 11 N 9.064710 11.309295 2.322320 4.039444 3.709677 12 N 7.839853 9.952062 4.164722 2.458201 3.582043 13 C 2.420521 1.482104 11.844926 9.230363 10.762515 14 C 3.162593 3.838489 9.995363 6.877232 8.625998 15 C 2.836498 2.448294 10.579412 7.814146 9.323020 16 C 5.395088 6.596353 8.467269 4.649267 6.729768 17 C 8.357224 9.585667 6.033545 1.441109 3.637025 18 C 6.826002 7.886589 7.843871 3.555968 5.733564 19 C 8.628309 10.142261 6.719188 2.523582 4.675634 20 C 7.819301 9.186353 7.986603 3.710059 5.960765 21 C 1.210274 2.425923 11.706685 9.482593 10.980531 22 C 9.685136 11.615719 1.349993 3.527375 2.554270 23 C 8.530514 10.285930 3.647559 1.382700 2.293918 24 C 9.457369 11.128728 2.417136 2.206671 1.379254 25 C 9.800749 10.958118 4.279385 1.383456 1.311325 26 C 8.168544 10.511534 3.544571 3.567593 4.027751 27 H 10.503911 12.015041 6.577858 2.990964 4.480747 28 H 8.466919 9.403081 9.875733 5.441109 7.650480 29 H 3.009124 2.733731 13.624140 11.254716 12.831078 30 H 4.199836 1.019331 12.833488 10.233267 11.585488 31 H 3.689160 1.019650 13.460098 11.117572 12.496214 32 H 11.026427 13.026266 1.002093 5.512191 4.060257 33 H 11.246783 12.880080 1.001633 4.730555 2.791362 34 H 3.141247 2.155868 12.526170 9.604037 11.286450 35 H 3.747727 4.113116 10.847047 7.446067 9.333660 36 H 2.556301 4.223119 9.654742 6.832384 8.569893 37 H 3.898004 2.597703 10.953933 7.986182 9.460101 38 H 2.680843 2.701374 9.901413 7.543145 8.850973 39 H 5.571578 6.636748 9.491629 5.563708 7.713000 40 H 5.014321 6.761230 8.002105 4.601936 6.624689 41 H 9.067233 9.975747 6.621998 2.061500 3.883290 42 H 7.364802 7.979399 8.520417 4.064447 6.137419 43 H 8.418091 10.261298 6.203711 2.633716 4.635231 44 H 7.423041 9.095530 8.254951 4.347981 6.571574 45 H 10.330199 11.203997 5.180871 2.149916 2.119007 46 H 7.878689 10.479202 4.378101 4.483611 5.107020 11 12 13 14 15 11 N 0.000000 12 N 2.410082 0.000000 13 C 10.419108 8.897117 0.000000 14 C 8.519973 6.694407 2.567065 0.000000 15 C 9.272764 7.694172 1.532576 1.532621 0.000000 16 C 6.974600 4.743498 5.354306 2.788765 4.182421 17 C 5.179141 3.114164 8.558778 6.081724 7.160818 18 C 6.584392 4.269391 6.738696 4.185258 5.449490 19 C 5.514816 3.259167 8.960258 6.408795 7.696717 20 C 6.600103 4.205826 7.936324 5.376749 6.768990 21 C 10.110356 8.748313 1.521437 3.149542 2.544485 22 C 1.343809 2.815359 10.801108 8.842095 9.537394 23 C 2.679899 1.339747 9.328550 7.085168 7.996085 24 C 2.372588 2.439169 10.290615 8.176391 8.933721 25 C 4.432030 3.521530 10.142624 7.886607 8.672662 26 C 1.344533 1.336490 9.507971 7.504229 8.394787 27 H 5.794012 4.054222 10.867457 8.319395 9.567891 28 H 8.539737 6.143805 8.146190 5.725163 7.125219 29 H 11.996260 10.570421 2.421310 4.578086 3.914329 30 H 11.690359 10.254428 2.049131 4.030465 2.630992 31 H 12.143957 10.801655 2.077696 4.618212 3.351453 32 H 2.513350 4.717543 12.319508 10.565007 11.121705 33 H 3.232773 4.769941 12.222683 10.365736 10.898997 34 H 11.033082 9.341444 1.108209 2.737648 2.156345 35 H 9.319552 7.347643 2.783620 1.098036 2.176729 36 H 8.006767 6.261897 2.863378 1.092751 2.161633 37 H 9.814693 8.189864 2.139762 2.157351 1.098190 38 H 8.678299 7.325097 2.148249 2.166660 1.093659 39 H 7.929850 5.644599 5.319354 2.870608 4.350472 40 H 6.303179 4.132892 5.464581 3.009248 4.403478 41 H 6.064492 4.151840 9.013983 6.560628 7.577608 42 H 7.465988 5.209423 6.919964 4.455425 5.605596 43 H 4.739659 2.483680 9.045281 6.549953 7.846476 44 H 6.609289 4.223158 7.757818 5.259727 6.733474 45 H 5.503868 4.508931 10.436748 8.182177 8.932669 46 H 2.056916 2.057569 9.424422 7.525905 8.444996 16 17 18 19 20 16 C 0.000000 17 C 3.599449 0.000000 18 C 1.522781 2.282954 0.000000 19 C 3.670410 1.545189 2.437965 0.000000 20 C 2.596576 2.419354 1.557560 1.546778 0.000000 21 C 5.728137 8.920718 7.194998 9.196271 8.242279 22 C 7.199746 4.873898 6.596727 5.477580 6.699891 23 C 5.051974 2.536631 4.270863 3.170318 4.346703 24 C 6.325236 3.619984 5.526185 4.409308 5.671023 25 C 5.817198 2.520338 4.670584 3.698460 4.912129 26 C 5.848142 4.418598 5.543196 4.542762 5.481710 27 H 5.586234 2.671461 4.256526 1.932020 3.282410 28 H 3.325860 4.035114 2.648091 3.272084 1.939686 29 H 7.197076 10.581939 8.684499 10.770656 9.670648 30 H 6.684059 9.588298 7.874071 10.210274 9.229137 31 H 7.404661 10.510222 8.746970 10.997204 9.989339 32 H 9.142015 6.892641 8.615027 7.481560 8.723848 33 H 8.820644 6.169927 8.094325 6.997400 8.298096 34 H 5.393439 8.788843 6.790828 9.061652 7.894849 35 H 2.984082 6.485443 4.370726 6.641724 5.416737 36 H 2.883620 6.140868 4.362793 6.332226 5.375125 37 H 4.483739 7.275603 5.573998 7.921903 6.979829 38 H 4.476106 7.083532 5.651758 7.748084 7.010984 39 H 1.097656 4.386790 2.146461 4.193745 2.827961 40 H 1.095285 3.772164 2.148609 3.688004 2.832012 41 H 4.134799 1.100756 2.678793 2.168681 2.861200 42 H 2.161918 2.719092 1.101470 3.047260 2.157111 43 H 3.931377 2.158331 3.021407 1.095294 2.162093 44 H 2.629542 3.242088 2.202295 2.177254 1.098772 45 H 6.112634 2.807286 4.850608 4.043801 5.143182 46 H 6.027908 5.139500 5.936519 5.041423 5.796292 21 22 23 24 25 21 C 0.000000 22 C 10.663695 0.000000 23 C 9.366916 2.387358 0.000000 24 C 10.330606 1.412254 1.398800 0.000000 25 C 10.479483 3.518441 2.206011 2.121050 0.000000 26 C 9.186883 2.312258 2.222894 2.669707 4.361452 27 H 11.108248 5.529667 3.646026 4.466486 3.633480 28 H 8.637569 8.609764 6.238291 7.519625 6.484668 29 H 1.920911 12.568395 11.204157 12.208620 12.267318 30 H 3.314425 11.895019 10.475877 11.306670 10.951501 31 H 2.645620 12.508425 11.197909 12.061025 11.936500 32 H 12.073005 2.037725 4.424728 3.316006 5.260164 33 H 12.191874 2.048295 4.004216 2.630040 4.095401 34 H 2.133944 11.423250 9.789383 10.838732 10.568849 35 H 3.477725 9.650524 7.752921 8.919791 8.495406 36 H 2.876292 8.480097 6.839313 7.954762 7.932312 37 H 3.464466 9.944518 8.332264 9.227448 8.735739 38 H 2.741683 8.933390 7.606463 8.427634 8.330845 39 H 5.735357 8.203477 6.012500 7.323621 6.741690 40 H 5.544631 6.706130 4.702647 6.005802 5.869556 41 H 9.531336 5.581905 3.384894 4.226070 2.598135 42 H 7.584984 7.335973 5.010195 6.156524 4.959994 43 H 9.101267 4.912136 2.762651 4.062704 3.913948 44 H 7.889630 6.924424 4.686925 6.070411 5.653035 45 H 10.914449 4.543213 3.231563 3.169594 1.076655 46 H 8.944068 3.266246 3.205581 3.749414 5.389957 26 27 28 29 30 26 C 0.000000 27 H 5.120174 0.000000 28 H 7.409940 4.536978 0.000000 29 H 11.036133 12.700748 9.771619 0.000000 30 H 10.904959 12.051417 9.320717 3.505425 0.000000 31 H 11.325278 12.890234 10.129135 2.228629 1.630405 32 H 3.850469 7.353847 10.639104 13.987760 13.358441 33 H 4.355231 6.735163 10.130148 14.107893 13.082712 34 H 10.039937 10.977966 7.850473 2.353059 2.429956 35 H 8.232905 8.549765 5.397771 4.514824 4.204143 36 H 6.947861 8.252850 5.935281 4.483359 4.641256 37 H 8.981267 9.739632 7.176290 4.525753 2.337229 38 H 7.907476 9.571792 7.630642 4.359425 3.019068 39 H 6.746267 6.066182 2.914423 6.978138 6.694865 40 H 5.108840 5.606088 3.914072 7.117319 7.005948 41 H 5.423168 2.801925 4.047633 11.128444 9.868966 42 H 6.505710 4.617213 2.503752 8.961271 7.826413 43 H 3.673227 2.274643 3.997687 10.728176 10.434814 44 H 5.375568 3.854857 2.296536 9.279060 9.241240 45 H 5.420657 3.844994 6.475929 12.645180 11.100124 46 H 1.080165 5.741104 7.666385 10.748111 10.957897 31 32 33 34 35 31 H 0.000000 32 H 13.891424 0.000000 33 H 13.807539 1.737178 0.000000 34 H 2.449878 13.033212 12.906428 0.000000 35 H 4.757811 11.439636 11.215674 2.495015 0.000000 36 H 4.909652 10.146157 10.119988 3.135970 1.779354 37 H 3.538107 11.561818 11.182337 2.517061 2.543742 38 H 3.648486 10.402603 10.220532 3.054572 3.078914 39 H 7.356773 10.157521 9.857762 5.134021 2.647486 40 H 7.530647 8.590504 8.465004 5.602414 3.362311 41 H 10.917993 7.541415 6.607543 9.192752 6.885542 42 H 8.850549 9.349686 8.663114 6.891742 4.508501 43 H 11.089800 6.869339 6.620200 9.207080 6.861384 44 H 9.833171 8.900111 8.683953 7.684940 5.255223 45 H 12.197405 6.177769 4.853348 10.813055 8.723792 46 H 11.228162 4.494713 5.265543 9.939903 8.226068 36 37 38 39 40 36 H 0.000000 37 H 3.060198 0.000000 38 H 2.472590 1.767003 0.000000 39 H 3.034706 4.618186 4.876692 0.000000 40 H 2.690718 4.932977 4.547511 1.781647 0.000000 41 H 6.779088 7.538280 7.561600 4.810210 4.540349 42 H 4.871966 5.517782 5.908704 2.491924 3.063365 43 H 6.291703 8.210217 7.816065 4.510496 3.631483 44 H 5.070631 7.093856 6.999177 2.695429 2.529835 45 H 8.361133 8.866704 8.657002 6.969877 6.345068 46 H 6.836705 9.138824 7.978069 6.839172 5.147435 41 42 43 44 45 41 H 0.000000 42 H 2.662547 0.000000 43 H 3.040470 3.857802 0.000000 44 H 3.868280 2.982899 2.284527 0.000000 45 H 2.434405 4.900188 4.504695 6.024388 0.000000 46 H 6.197449 6.971879 4.063920 5.484257 6.434215 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.123214 0.821501 0.994473 2 8 0 3.448782 3.156026 -0.826751 3 8 0 1.075909 4.240523 -0.793765 4 8 0 -7.213402 -1.487555 -1.421004 5 8 0 0.931644 1.056467 0.627990 6 8 0 -5.100705 -2.036907 -1.159293 7 7 0 -6.888905 -1.142902 1.496035 8 7 0 5.360012 -3.717153 0.423825 9 7 0 3.147548 0.330391 0.735133 10 7 0 4.632248 -1.047178 1.734911 11 7 0 3.901574 -3.092938 -1.272195 12 7 0 2.672221 -1.019991 -1.263187 13 6 0 -6.040894 -0.504650 0.461557 14 6 0 -3.700294 0.493140 0.121217 15 6 0 -4.634917 -0.304145 1.037591 16 6 0 -1.186496 1.592806 -0.377547 17 6 0 2.285749 1.472561 0.563242 18 6 0 0.148618 2.136974 0.112569 19 6 0 2.409799 2.194974 -0.797030 20 6 0 1.013199 2.834360 -0.979286 21 6 0 -6.053618 -1.402394 -0.766720 22 6 0 4.493908 -2.822001 -0.096798 23 6 0 3.267536 -0.773728 -0.088505 24 6 0 4.190203 -1.605954 0.553934 25 6 0 3.994540 0.096573 1.803722 26 6 0 3.042430 -2.194002 -1.783619 27 1 0 4.283218 2.664880 -0.750224 28 1 0 0.173869 4.581483 -0.905333 29 1 0 -7.895370 -0.928026 -1.036580 30 1 0 -6.927406 -0.528974 2.308836 31 1 0 -7.849630 -1.242504 1.169276 32 1 0 5.584376 -4.543397 -0.096918 33 1 0 5.759637 -3.568464 1.330169 34 1 0 -6.437719 0.483577 0.154855 35 1 0 -4.159214 1.450247 -0.159890 36 1 0 -3.500248 -0.078426 -0.788397 37 1 0 -4.738171 0.226345 1.993594 38 1 0 -4.202339 -1.285432 1.252168 39 1 0 -1.777891 2.420159 -0.790571 40 1 0 -1.007471 0.859420 -1.171111 41 1 0 2.513884 2.186811 1.369136 42 1 0 -0.018286 2.873016 0.914829 43 1 0 2.553991 1.440802 -1.578119 44 1 0 0.631659 2.606487 -1.984174 45 1 0 4.088201 0.804782 2.609237 46 1 0 2.607052 -2.453907 -2.737375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2565670 0.0765569 0.0652460 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2481.4105260992 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31100963 A.U. after 13 cycles Convg = 0.5806D-08 -V/T = 2.0075 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.021000917 RMS 0.001929316 Step number 4 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.92D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00232 0.00235 0.00256 0.00289 Eigenvalues --- 0.00290 0.00742 0.00972 0.01153 0.01295 Eigenvalues --- 0.01333 0.01369 0.01811 0.01990 0.02091 Eigenvalues --- 0.02170 0.02217 0.02228 0.02261 0.02305 Eigenvalues --- 0.02364 0.02375 0.02410 0.02794 0.02880 Eigenvalues --- 0.03023 0.03358 0.03699 0.03971 0.04196 Eigenvalues --- 0.04359 0.04741 0.04790 0.04900 0.04924 Eigenvalues --- 0.04942 0.05090 0.05116 0.05363 0.05407 Eigenvalues --- 0.05673 0.05796 0.05875 0.06052 0.06117 Eigenvalues --- 0.06703 0.07844 0.08423 0.08520 0.10268 Eigenvalues --- 0.11021 0.11075 0.12284 0.13393 0.13614 Eigenvalues --- 0.13753 0.15567 0.15793 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16017 Eigenvalues --- 0.16094 0.17046 0.17202 0.18078 0.19042 Eigenvalues --- 0.20047 0.21929 0.22018 0.22040 0.23478 Eigenvalues --- 0.23874 0.24471 0.24987 0.24997 0.25000 Eigenvalues --- 0.25000 0.25057 0.25347 0.25560 0.25616 Eigenvalues --- 0.25852 0.26442 0.27062 0.27605 0.27830 Eigenvalues --- 0.27882 0.28255 0.33874 0.34042 0.34255 Eigenvalues --- 0.34305 0.34326 0.34393 0.34474 0.34482 Eigenvalues --- 0.34575 0.34597 0.34733 0.35302 0.36782 Eigenvalues --- 0.38548 0.38861 0.39865 0.40131 0.41157 Eigenvalues --- 0.41467 0.43067 0.43959 0.43976 0.44163 Eigenvalues --- 0.44780 0.49165 0.50305 0.50928 0.51251 Eigenvalues --- 0.51317 0.51627 0.52955 0.53793 0.55783 Eigenvalues --- 0.56060 0.61035 0.63092 0.64867 0.73212 Eigenvalues --- 0.84781 0.974781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56074 -0.56074 Cosine: 0.947 > 0.500 Length: 1.055 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.22943528 RMS(Int)= 0.00621077 Iteration 2 RMS(Cart)= 0.03156441 RMS(Int)= 0.00041746 Iteration 3 RMS(Cart)= 0.00046193 RMS(Int)= 0.00038380 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00038380 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.46268 0.00177 0.01092 0.00099 0.01191 3.47458 R2 3.46124 0.00157 0.00878 0.00131 0.01009 3.47132 R3 2.67514 -0.00180 -0.00808 -0.00372 -0.01180 2.66334 R4 1.83543 -0.00079 -0.00235 -0.00004 -0.00239 1.83304 R5 2.68291 -0.00120 -0.00672 -0.00220 -0.00892 2.67398 R6 1.83447 -0.00084 -0.00245 0.00003 -0.00242 1.83206 R7 2.52152 0.02100 0.03304 0.01435 0.04739 2.56891 R8 1.81840 0.00874 0.01944 0.00215 0.02159 1.83999 R9 2.67977 -0.00132 -0.00544 -0.00341 -0.00811 2.67166 R10 2.70322 0.00028 0.00043 0.00307 0.00356 2.70679 R11 2.28709 -0.00533 -0.00961 -0.00392 -0.01353 2.27356 R12 2.80077 -0.00124 -0.00343 -0.00895 -0.01238 2.78839 R13 1.92626 -0.00035 -0.00073 -0.00034 -0.00108 1.92518 R14 1.92686 -0.00049 -0.00080 -0.00098 -0.00178 1.92508 R15 2.55112 0.00283 0.00948 -0.00199 0.00749 2.55861 R16 1.89368 0.00568 0.01498 0.00023 0.01520 1.90889 R17 1.89281 0.00568 0.01491 0.00017 0.01508 1.90789 R18 2.72330 0.00093 0.00368 0.00207 0.00576 2.72906 R19 2.61292 0.00411 0.01368 0.00252 0.01624 2.62916 R20 2.61435 0.00283 0.00837 0.00020 0.00859 2.62295 R21 2.60641 0.00418 0.01220 0.00123 0.01339 2.61980 R22 2.47804 -0.00273 -0.01152 0.00089 -0.01064 2.46741 R23 2.53943 -0.00039 -0.00012 0.00236 0.00223 2.54166 R24 2.54080 -0.00139 -0.00563 0.00013 -0.00543 2.53537 R25 2.53175 -0.00043 0.00031 0.00269 0.00301 2.53477 R26 2.52560 -0.00090 -0.00281 0.00316 0.00044 2.52604 R27 2.89615 -0.00067 -0.00549 0.00484 -0.00065 2.89550 R28 2.87510 0.00746 0.02517 0.01030 0.03548 2.91058 R29 2.09421 0.00094 0.00397 -0.00048 0.00349 2.09770 R30 2.89623 -0.00049 -0.00605 0.00317 -0.00288 2.89335 R31 2.07499 0.00023 0.00186 -0.00090 0.00096 2.07594 R32 2.06500 0.00034 0.00021 0.00087 0.00108 2.06608 R33 2.07528 0.00015 0.00150 -0.00037 0.00113 2.07640 R34 2.06672 -0.00008 -0.00070 -0.00017 -0.00087 2.06585 R35 2.87764 -0.00060 -0.00984 0.00507 -0.00477 2.87287 R36 2.07427 0.00017 0.00191 -0.00111 0.00080 2.07507 R37 2.06979 0.00040 0.00041 0.00100 0.00141 2.07120 R38 2.91998 0.00053 0.00129 -0.00070 0.00086 2.92084 R39 2.08013 0.00009 0.00134 -0.00040 0.00094 2.08107 R40 2.94336 0.00129 0.00549 0.00762 0.01252 2.95589 R41 2.08148 0.00020 0.00126 -0.00070 0.00056 2.08204 R42 2.92299 -0.00033 0.00453 -0.00186 0.00226 2.92524 R43 2.06981 -0.00000 0.00050 -0.00080 -0.00031 2.06950 R44 2.07638 0.00025 0.00183 -0.00035 0.00148 2.07785 R45 2.66877 -0.00001 0.00057 -0.00078 -0.00030 2.66847 R46 2.64335 -0.00023 -0.00165 -0.00098 -0.00270 2.64065 R47 2.03458 0.00428 0.01506 0.00012 0.01518 2.04976 R48 2.04122 0.00509 0.01809 0.00090 0.01899 2.06021 A1 1.73011 -0.00125 -0.00531 -0.00220 -0.00751 1.72260 A2 1.86042 0.00072 0.00648 0.00111 0.00759 1.86801 A3 1.86692 0.00087 0.00816 0.00180 0.00997 1.87688 A4 1.96384 -0.00301 -0.04151 0.00188 -0.03963 1.92421 A5 1.85939 -0.00056 -0.00073 0.00516 0.00287 1.86226 A6 1.89526 0.00070 0.00396 0.00633 0.01007 1.90533 A7 1.93638 0.00164 0.01396 0.00497 0.01871 1.95509 A8 1.85332 -0.00059 0.00064 0.00508 0.00528 1.85860 A9 2.08284 -0.00027 -0.00278 -0.00032 -0.00316 2.07968 A10 2.10191 -0.00007 -0.00062 -0.00080 -0.00147 2.10044 A11 2.09820 0.00034 0.00330 0.00089 0.00413 2.10233 A12 2.23157 0.00141 0.00232 0.00831 0.01041 2.24198 A13 2.20458 -0.00117 -0.00071 -0.00623 -0.00708 2.19750 A14 1.84628 -0.00025 -0.00178 -0.00324 -0.00527 1.84102 A15 1.81567 -0.00086 -0.00341 -0.00174 -0.00536 1.81031 A16 2.07095 -0.00194 -0.01147 0.00061 -0.01081 2.06015 A17 1.96038 -0.00407 -0.02275 0.00343 -0.01917 1.94121 A18 1.89536 0.00045 0.00099 0.00424 0.00476 1.90012 A19 1.88031 0.00035 -0.00242 -0.00182 -0.00437 1.87594 A20 1.95229 0.00073 0.02361 0.00341 0.02690 1.97919 A21 1.96959 -0.00171 -0.01999 -0.00325 -0.02340 1.94619 A22 1.89215 0.00012 0.00469 -0.00139 0.00265 1.89481 A23 1.87523 0.00006 -0.00558 -0.00120 -0.00688 1.86835 A24 1.91042 0.00002 -0.00055 0.00197 0.00141 1.91183 A25 1.90236 0.00027 -0.00269 0.00400 0.00130 1.90366 A26 1.91014 -0.00026 0.00587 -0.01097 -0.00509 1.90505 A27 1.93012 -0.00012 0.00184 0.00138 0.00321 1.93333 A28 1.91479 0.00009 -0.00450 0.00411 -0.00039 1.91440 A29 1.89582 -0.00001 0.00012 -0.00069 -0.00057 1.89525 A30 1.98534 -0.00095 -0.00704 -0.00075 -0.00780 1.97754 A31 1.87983 -0.00008 -0.00124 0.00233 0.00115 1.88098 A32 1.89570 0.00016 -0.00295 -0.00124 -0.00421 1.89149 A33 1.90344 0.00072 0.00640 0.00310 0.00948 1.91292 A34 1.92076 0.00029 0.00251 -0.00169 0.00071 1.92147 A35 1.87530 -0.00011 0.00285 -0.00176 0.00105 1.87634 A36 1.93669 0.00147 0.00539 0.00594 0.01130 1.94799 A37 1.90046 -0.00010 -0.00331 -0.00214 -0.00541 1.89506 A38 1.92235 -0.00080 0.00470 -0.00719 -0.00258 1.91977 A39 1.90090 -0.00118 -0.00271 -0.00623 -0.00892 1.89198 A40 1.90621 0.00048 -0.00407 0.01140 0.00728 1.91349 A41 1.89667 0.00010 -0.00016 -0.00201 -0.00217 1.89450 A42 1.91032 -0.00044 0.00343 -0.00121 0.00255 1.91287 A43 1.82765 0.00086 0.00380 -0.00389 -0.00102 1.82663 A44 1.93357 0.00045 0.01429 0.00214 0.01674 1.95031 A45 2.01256 -0.00006 -0.00820 0.00808 0.00041 2.01297 A46 1.87864 -0.00065 -0.01102 -0.00419 -0.01551 1.86313 A47 1.90129 -0.00009 -0.00035 -0.00077 -0.00148 1.89981 A48 1.90284 0.00040 -0.00238 0.00550 0.00390 1.90673 A49 1.86182 0.00028 0.00653 0.00342 0.00824 1.87006 A50 1.90208 -0.00004 0.00263 -0.00031 0.00263 1.90471 A51 2.00541 -0.00088 -0.00546 -0.00266 -0.00721 1.99820 A52 1.91810 0.00075 0.00826 0.00078 0.00851 1.92661 A53 1.87077 -0.00052 -0.00933 -0.00676 -0.01600 1.85477 A54 1.97665 0.00092 0.00524 0.00534 0.01145 1.98810 A55 1.96014 -0.00086 -0.00726 0.00146 -0.00508 1.95505 A56 1.93463 0.00084 0.01791 0.00429 0.02187 1.95650 A57 1.79723 -0.00028 -0.00402 -0.00846 -0.01458 1.78265 A58 1.89277 -0.00060 -0.01138 0.00143 -0.01007 1.88270 A59 1.89596 -0.00013 -0.00254 -0.00526 -0.00749 1.88847 A60 1.95668 0.00095 0.00240 0.00177 0.00454 1.96122 A61 1.93279 -0.00102 -0.00989 -0.00471 -0.01363 1.91916 A62 1.91798 0.00063 0.01318 0.00179 0.01442 1.93240 A63 1.80648 -0.00038 -0.00365 -0.00059 -0.00687 1.79961 A64 1.93425 -0.00033 -0.00324 0.00178 -0.00065 1.93360 A65 1.91300 0.00005 -0.00000 -0.00027 0.00042 1.91342 A66 2.08500 0.00184 0.01192 -0.00246 0.00910 2.09410 A67 2.02728 -0.00294 -0.02057 -0.00145 -0.02238 2.00489 A68 2.17079 0.00111 0.00859 0.00475 0.01298 2.18377 A69 2.07878 -0.00038 -0.00134 -0.00200 -0.00328 2.07550 A70 2.13084 0.00014 -0.00273 0.00214 -0.00054 2.13031 A71 2.07356 0.00024 0.00406 -0.00014 0.00381 2.07736 A72 2.25300 -0.00078 -0.00973 0.00179 -0.00788 2.24512 A73 1.83252 -0.00168 -0.00610 0.00191 -0.00423 1.82829 A74 2.19744 0.00246 0.01577 -0.00365 0.01211 2.20955 A75 2.31103 -0.00054 0.00223 -0.00288 -0.00050 2.31052 A76 1.94295 0.00153 0.00576 0.00011 0.00581 1.94876 A77 2.02921 -0.00099 -0.00799 0.00277 -0.00531 2.02390 A78 1.98735 0.00127 0.00552 0.00310 0.00838 1.99573 A79 2.11762 -0.00193 -0.01785 -0.00328 -0.02122 2.09639 A80 2.17813 0.00067 0.01228 0.00064 0.01283 2.19096 A81 2.23469 0.00430 0.02241 -0.00295 0.01936 2.25405 A82 2.01811 -0.00204 -0.01388 0.00405 -0.01012 2.00798 A83 2.03035 -0.00225 -0.00855 -0.00070 -0.00954 2.02081 D1 3.03826 -0.00000 -0.00740 -0.00669 -0.01409 3.02417 D2 -1.13188 0.00003 -0.00716 -0.00131 -0.00846 -1.14034 D3 0.93921 0.00003 -0.00516 -0.00620 -0.01136 0.92785 D4 3.02091 -0.00106 -0.01082 -0.22132 -0.23217 2.78875 D5 0.92887 -0.00043 -0.00870 -0.21591 -0.22460 0.70427 D6 -1.14931 -0.00002 -0.00931 -0.20788 -0.21718 -1.36649 D7 1.16255 0.00125 0.05949 0.07968 0.14011 1.30266 D8 -3.09377 0.00092 0.05294 0.07344 0.12562 -2.96815 D9 -0.96941 0.00075 0.05750 0.07076 0.12809 -0.84132 D10 -1.11784 -0.00094 -0.03677 -0.04471 -0.08273 -1.20057 D11 -3.12578 -0.00042 -0.02746 -0.04210 -0.06850 3.08891 D12 1.04139 -0.00023 -0.02987 -0.03987 -0.06955 0.97184 D13 -3.11823 0.00132 0.00829 0.05547 0.06369 -3.05455 D14 0.03911 0.00055 0.01874 -0.00052 0.01829 0.05740 D15 -2.88442 -0.00033 0.00754 -0.00997 -0.00204 -2.88646 D16 -0.71735 -0.00012 0.00193 -0.00331 -0.00075 -0.71809 D17 1.32983 0.00048 0.01036 -0.00536 0.00525 1.33508 D18 2.74118 -0.00080 -0.02498 -0.04880 -0.07394 2.66725 D19 0.56605 -0.00014 -0.02101 -0.05102 -0.07270 0.49335 D20 -1.44838 0.00033 -0.01482 -0.04476 -0.05962 -1.50800 D21 1.05188 0.00052 0.00910 0.00230 0.01148 1.06336 D22 -3.09275 -0.00107 -0.01618 -0.00021 -0.01657 -3.10933 D23 -1.03564 -0.00037 -0.01111 -0.00085 -0.01221 -1.04785 D24 3.08239 0.00115 0.01976 0.01501 0.03509 3.11748 D25 -1.06225 -0.00045 -0.00551 0.01250 0.00704 -1.05521 D26 0.99486 0.00026 -0.00044 0.01186 0.01140 1.00627 D27 0.05759 -0.00127 -0.04343 -0.03319 -0.07660 -0.01901 D28 -3.08252 -0.00112 -0.04461 -0.02828 -0.07291 3.12775 D29 -3.06049 -0.00099 -0.03698 -0.02207 -0.05904 -3.11953 D30 0.08259 -0.00085 -0.03817 -0.01717 -0.05536 0.02723 D31 1.11359 0.00061 0.04438 0.01146 0.05551 1.16909 D32 -0.94092 -0.00014 0.04231 0.01208 0.05471 -0.88621 D33 -3.06685 0.00050 0.05710 0.01085 0.06788 -2.99897 D34 -1.98032 0.00108 0.05032 0.04822 0.09827 -1.88206 D35 2.24835 0.00033 0.04825 0.04884 0.09747 2.34582 D36 0.12243 0.00098 0.06305 0.04761 0.11064 0.23306 D37 0.06353 0.00012 0.00633 0.00532 0.01187 0.07540 D38 -3.10016 -0.00000 0.00361 0.00785 0.01182 -3.08834 D39 -3.11799 -0.00031 0.00135 -0.02560 -0.02419 3.14101 D40 0.00151 -0.00043 -0.00136 -0.02307 -0.02424 -0.02273 D41 3.09934 0.00037 -0.00605 0.01108 0.00541 3.10476 D42 -0.02890 -0.00023 0.00197 -0.02492 -0.02260 -0.05150 D43 -0.00313 0.00071 -0.00124 0.04094 0.03976 0.03662 D44 -3.13137 0.00011 0.00678 0.00494 0.01174 -3.11963 D45 3.13798 0.00030 -0.00212 0.01859 0.01645 -3.12876 D46 -0.00219 0.00035 -0.00411 0.02300 0.01883 0.01664 D47 0.00327 -0.00066 0.00328 -0.03932 -0.03607 -0.03280 D48 3.13097 -0.00006 -0.00504 -0.00190 -0.00659 3.12438 D49 -3.13948 0.00027 0.00328 0.00718 0.01040 -3.12907 D50 0.00068 0.00013 0.00442 0.00244 0.00683 0.00750 D51 -0.00648 -0.00029 0.00168 -0.01339 -0.01167 -0.01815 D52 3.12490 0.00044 -0.00741 0.03578 0.02844 -3.12985 D53 3.12955 -0.00026 0.00317 -0.01217 -0.00897 3.12058 D54 0.01431 -0.00005 0.00667 -0.01527 -0.00865 0.00566 D55 -0.00070 0.00026 -0.00702 0.01893 0.01197 0.01128 D56 -3.13201 -0.00048 0.00211 -0.03056 -0.02838 3.12280 D57 -3.02708 -0.00070 0.00624 -0.04165 -0.03537 -3.06245 D58 -0.91528 -0.00045 0.00897 -0.03657 -0.02756 -0.94285 D59 1.11071 -0.00054 0.01013 -0.03804 -0.02792 1.08279 D60 1.17262 -0.00037 0.02151 -0.04021 -0.01872 1.15391 D61 -2.99877 -0.00012 0.02423 -0.03512 -0.01091 -3.00968 D62 -0.97277 -0.00021 0.02539 -0.03659 -0.01126 -0.98404 D63 -0.90237 0.00052 0.03788 -0.03581 0.00210 -0.90027 D64 1.20942 0.00077 0.04061 -0.03072 0.00991 1.21933 D65 -3.04777 0.00068 0.04177 -0.03219 0.00955 -3.03821 D66 1.19118 0.00103 0.01257 0.04931 0.06175 1.25292 D67 -1.93380 0.00021 0.02359 -0.00968 0.01373 -1.92007 D68 -2.99984 0.00077 -0.00057 0.05139 0.05083 -2.94901 D69 0.15837 -0.00005 0.01044 -0.00760 0.00281 0.16118 D70 -0.91504 -0.00006 -0.01102 0.04693 0.03609 -0.87895 D71 2.24317 -0.00088 -0.00001 -0.01206 -0.01193 2.23124 D72 3.03342 0.00012 -0.04015 0.01442 -0.02574 3.00768 D73 0.93488 0.00033 -0.03854 0.00974 -0.02877 0.90611 D74 -1.11816 -0.00013 -0.04713 0.01101 -0.03614 -1.15430 D75 0.93728 -0.00016 -0.03761 0.00734 -0.03029 0.90699 D76 -1.16126 0.00005 -0.03601 0.00266 -0.03332 -1.19458 D77 3.06888 -0.00041 -0.04459 0.00393 -0.04068 3.02820 D78 -1.15355 -0.00014 -0.03604 0.00470 -0.03135 -1.18490 D79 3.03110 0.00007 -0.03444 0.00002 -0.03439 2.99671 D80 0.97806 -0.00038 -0.04302 0.00129 -0.04175 0.93631 D81 1.06895 0.00052 -0.03749 0.14069 0.10381 1.17276 D82 -3.12597 0.00059 -0.03446 0.14735 0.11245 -3.01352 D83 -1.01475 -0.00014 -0.04417 0.13725 0.09299 -0.92176 D84 -3.12245 0.00054 -0.03997 0.13772 0.09833 -3.02412 D85 -1.03418 0.00061 -0.03693 0.14438 0.10697 -0.92721 D86 1.07704 -0.00011 -0.04665 0.13428 0.08750 1.16454 D87 -1.05349 0.00025 -0.04415 0.13827 0.09469 -0.95880 D88 1.03478 0.00033 -0.04111 0.14493 0.10333 1.13811 D89 -3.13718 -0.00040 -0.05083 0.13483 0.08386 -3.05332 D90 2.69299 -0.00029 0.00966 0.05343 0.06299 2.75598 D91 0.57188 0.00045 0.01823 0.05427 0.07255 0.64442 D92 -1.43506 0.00097 0.02794 0.06366 0.09166 -1.34340 D93 -1.48988 -0.00027 0.01189 0.05389 0.06570 -1.42418 D94 2.67219 0.00046 0.02046 0.05473 0.07526 2.74745 D95 0.66525 0.00099 0.03016 0.06412 0.09437 0.75962 D96 0.62381 -0.00123 -0.00871 0.05339 0.04476 0.66856 D97 -1.49731 -0.00049 -0.00013 0.05423 0.05432 -1.44299 D98 2.77894 0.00004 0.00957 0.06362 0.07343 2.85237 D99 -2.26656 0.00113 0.04302 0.08747 0.13097 -2.13559 D100 -0.18290 0.00017 0.03022 0.08239 0.11291 -0.06999 D101 1.86653 -0.00013 0.02664 0.08257 0.10932 1.97585 D102 1.90575 0.00096 0.04472 0.07970 0.12465 2.03040 D103 -2.29377 0.00001 0.03192 0.07462 0.10659 -2.18718 D104 -0.24435 -0.00029 0.02834 0.07480 0.10300 -0.14134 D105 -0.23118 0.00097 0.04480 0.08550 0.13018 -0.10100 D106 1.85248 0.00002 0.03200 0.08042 0.11213 1.96461 D107 -2.38128 -0.00029 0.02841 0.08061 0.10854 -2.27274 D108 -0.25832 -0.00009 -0.03131 -0.08171 -0.11304 -0.37136 D109 -2.35832 -0.00049 -0.02693 -0.08110 -0.10780 -2.46612 D110 1.86063 0.00007 -0.02121 -0.08271 -0.10360 1.75703 D111 1.87395 0.00039 -0.03147 -0.07983 -0.11103 1.76293 D112 -0.22604 -0.00001 -0.02709 -0.07922 -0.10579 -0.33184 D113 -2.29028 0.00055 -0.02136 -0.08083 -0.10159 -2.39187 D114 -2.40460 -0.00048 -0.04746 -0.08441 -0.13210 -2.53670 D115 1.77859 -0.00089 -0.04308 -0.08380 -0.12687 1.65173 D116 -0.28564 -0.00032 -0.03735 -0.08542 -0.12266 -0.40831 D117 0.01086 -0.00010 -0.00571 0.00006 -0.00572 0.00514 D118 -3.13222 -0.00015 -0.00362 -0.00452 -0.00817 -3.14039 D119 -3.12925 0.00005 -0.00689 0.00495 -0.00202 -3.13127 D120 0.01086 -0.00001 -0.00479 0.00037 -0.00447 0.00638 D121 0.00038 0.00006 0.00345 0.00071 0.00417 0.00454 D122 -3.14004 0.00010 0.00179 0.00435 0.00612 -3.13392 D123 3.12080 -0.00011 0.00054 0.00322 0.00380 3.12459 D124 -0.01962 -0.00007 -0.00112 0.00686 0.00575 -0.01387 Item Value Threshold Converged? Maximum Force 0.021001 0.002500 NO RMS Force 0.001929 0.001667 NO Maximum Displacement 1.000225 0.010000 NO RMS Displacement 0.253357 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.362813 0.000000 3 O 5.018216 2.605308 0.000000 4 O 6.072024 11.545702 9.867485 0.000000 5 O 3.174687 3.594482 3.446510 8.940384 0.000000 6 O 4.642750 10.042976 8.730066 2.220398 7.257121 7 N 5.185600 11.445103 9.744071 2.991021 8.333713 8 N 8.922958 7.179343 9.083988 13.684710 6.537786 9 N 5.408487 3.217398 4.600785 11.043433 2.335402 10 N 7.151607 5.063567 6.761955 12.737948 4.381958 11 N 7.709569 6.175182 7.894221 12.004072 5.502596 12 N 5.774538 4.148795 5.543292 10.417199 3.376019 13 C 4.170232 10.221999 8.486760 2.445710 7.293597 14 C 1.838670 7.667678 6.049604 4.279865 4.812590 15 C 2.758280 9.017359 7.436855 3.762104 5.900672 16 C 1.836946 4.886931 3.563853 6.786879 2.408018 17 C 4.559826 2.478134 3.220341 10.271031 1.413780 18 C 2.782568 3.611800 2.476621 8.273506 1.432369 19 C 5.086706 1.409379 2.427735 10.287318 2.343869 20 C 4.226148 2.453214 1.415012 9.165974 2.412348 21 C 4.831265 10.508434 8.940963 1.359411 7.721211 22 C 7.784671 6.034505 7.852851 12.566591 5.345160 23 C 5.869745 3.932424 5.494096 11.060037 3.094335 24 C 6.910951 4.962165 6.709107 12.133515 4.222387 25 C 6.284882 4.112986 5.588416 12.082326 3.379507 26 C 6.777307 5.317956 6.841501 10.981317 4.635447 27 H 6.971210 0.970004 3.571091 12.188459 4.009484 28 H 4.846562 3.553039 0.969482 9.305939 3.928478 29 H 6.294679 11.863970 10.025602 0.973679 9.273166 30 H 5.186186 11.467020 9.692042 3.895456 8.331780 31 H 6.101899 12.276544 10.500288 2.721382 9.256071 32 H 9.593989 7.969962 9.889016 14.056123 7.341762 33 H 9.188874 7.374418 9.285318 14.196559 6.740275 34 H 4.398905 10.160386 8.212705 2.630278 7.477631 35 H 2.430535 7.692603 5.775264 4.343842 5.194116 36 H 2.427975 7.674808 6.249435 3.988681 4.969117 37 H 2.860942 9.149905 7.484962 4.569885 5.981874 38 H 2.995945 9.224771 7.912557 4.046580 5.929534 39 H 2.421878 5.212558 3.447384 6.457083 3.344291 40 H 2.439780 4.963851 4.099154 6.751246 2.619822 41 H 4.964656 2.598648 3.154609 10.851234 2.089288 42 H 2.917329 3.998286 2.427322 8.525190 2.073652 43 H 5.297494 2.084943 3.280091 10.138270 2.707323 44 H 4.430215 3.043414 2.076568 8.706602 3.112506 45 H 6.437509 4.292155 5.537442 12.409144 3.653953 46 H 7.038292 5.852501 7.220112 10.680120 5.226540 6 7 8 9 10 6 O 0.000000 7 N 3.325094 0.000000 8 N 11.525517 13.182056 0.000000 9 N 9.190844 10.456583 4.628244 0.000000 10 N 10.761857 11.919627 3.067739 2.263996 0.000000 11 N 9.858073 11.918406 2.324509 4.045554 3.719586 12 N 8.410205 10.388566 4.175143 2.462779 3.596036 13 C 2.439643 1.475554 12.420995 9.479873 11.112271 14 C 3.125890 3.831513 10.349326 7.047563 8.842619 15 C 2.835218 2.446912 11.049890 8.057048 9.635083 16 C 5.340431 6.592511 8.472617 4.633003 6.705501 17 C 8.591074 9.735601 6.043934 1.444154 3.640783 18 C 6.834222 7.863702 7.869793 3.560984 5.726483 19 C 8.703888 10.167844 6.728866 2.526837 4.700786 20 C 7.798342 9.123517 8.041553 3.719858 5.976077 21 C 1.203113 2.432090 12.425961 9.801278 11.439502 22 C 10.435890 12.183220 1.353957 3.529071 2.560310 23 C 9.073336 10.690343 3.646856 1.391294 2.303123 24 C 10.085563 11.591814 2.420081 2.208737 1.386340 25 C 10.218204 11.231948 4.277107 1.388004 1.305695 26 C 8.889685 11.065999 3.540095 3.563532 4.026659 27 H 10.578772 12.087773 6.509731 3.028667 4.565078 28 H 8.351660 9.250049 9.889807 5.402659 7.594451 29 H 3.016026 2.761178 14.304234 11.455921 13.188268 30 H 4.207532 1.018762 13.353294 10.471399 11.905150 31 H 3.689110 1.018709 14.118191 11.402249 12.902029 32 H 11.866746 13.663820 1.010138 5.523559 4.074701 33 H 12.061449 13.505721 1.009614 4.734770 2.790348 34 H 3.149369 2.170358 12.995542 9.749281 11.516234 35 H 3.689910 4.108325 11.102300 7.501332 9.429242 36 H 2.508861 4.211674 10.116846 7.079958 8.882799 37 H 3.901321 2.612658 11.294814 8.145622 9.661362 38 H 2.676345 2.684959 10.502800 7.916991 9.315844 39 H 5.305488 6.528759 9.464829 5.525064 7.674790 40 H 5.090048 6.857975 7.949223 4.532011 6.542452 41 H 9.282437 10.117314 6.612370 2.053047 3.868246 42 H 7.270361 7.847050 8.554355 4.093750 6.144414 43 H 8.445977 10.232795 6.255688 2.658107 4.707324 44 H 7.375528 9.015948 8.406296 4.417184 6.661368 45 H 10.647888 11.377021 5.194668 2.147990 2.127808 46 H 8.602943 11.041136 4.379401 4.488572 5.116131 11 12 13 14 15 11 N 0.000000 12 N 2.418948 0.000000 13 C 11.008204 9.324009 0.000000 14 C 8.904030 6.998813 2.558956 0.000000 15 C 9.753442 8.064564 1.532234 1.531096 0.000000 16 C 7.005109 4.772548 5.345659 2.788648 4.182409 17 C 5.195646 3.129099 8.675735 6.166542 7.300290 18 C 6.639806 4.330468 6.696016 4.156616 5.440547 19 C 5.508470 3.231011 8.957333 6.399136 7.729248 20 C 6.682641 4.282898 7.852097 5.320885 6.733885 21 C 10.823860 9.251075 1.540211 3.115013 2.539782 22 C 1.344988 2.821855 11.335364 9.181503 9.980663 23 C 2.677574 1.341340 9.707965 7.347256 8.335382 24 C 2.376122 2.446792 10.718252 8.452190 9.304002 25 C 4.433662 3.527960 10.373538 8.027156 8.893479 26 C 1.341659 1.336721 10.055230 7.879130 8.847943 27 H 5.619391 3.857200 10.887540 8.329202 9.645464 28 H 8.616394 6.222857 7.972460 5.646751 7.038451 29 H 12.679297 11.004486 2.394499 4.492136 3.877569 30 H 12.215561 10.639998 2.049941 4.049740 2.643468 31 H 12.793510 11.258827 2.083773 4.620139 3.356861 32 H 2.513929 4.729839 12.918854 10.925224 11.596050 33 H 3.243211 4.785027 12.793362 10.715690 11.373523 34 H 11.540425 9.695335 1.110057 2.729956 2.159394 35 H 9.624850 7.570988 2.763929 1.098542 2.178087 36 H 8.493929 6.651709 2.868371 1.093323 2.160437 37 H 10.177532 8.469632 2.140760 2.163421 1.098786 38 H 9.255238 7.781150 2.144491 2.165491 1.093200 39 H 7.910764 5.616253 5.182301 2.752967 4.255431 40 H 6.284141 4.116040 5.590979 3.131056 4.491914 41 H 6.063472 4.154232 9.108751 6.639038 7.717329 42 H 7.528158 5.279859 6.755622 4.332363 5.501237 43 H 4.751368 2.437056 8.998024 6.475232 7.812737 44 H 6.791564 4.387417 7.662657 5.193246 6.684888 45 H 5.514937 4.515016 10.561033 8.239503 9.065930 46 H 2.056017 2.059898 9.992134 7.914394 8.901413 16 17 18 19 20 16 C 0.000000 17 C 3.581390 0.000000 18 C 1.520259 2.283481 0.000000 19 C 3.616348 1.545644 2.437485 0.000000 20 C 2.594078 2.406537 1.564188 1.547973 0.000000 21 C 5.681666 9.079729 7.158187 9.208636 8.162993 22 C 7.206338 4.882566 6.626758 5.478576 6.757156 23 C 5.059935 2.553511 4.308042 3.168498 4.399532 24 C 6.318496 3.626911 5.542697 4.417011 5.710799 25 C 5.776964 2.522562 4.648650 3.733277 4.912062 26 C 5.891463 4.429637 5.610221 4.518690 5.570877 27 H 5.546732 2.746689 4.304869 1.930802 3.272870 28 H 3.456713 3.985239 2.698232 3.264289 1.941365 29 H 7.088777 10.606280 8.527445 10.642919 9.442022 30 H 6.711677 9.714251 7.857839 10.232599 9.174142 31 H 7.407594 10.652213 8.718392 11.011590 9.914095 32 H 9.143440 6.909604 8.644655 7.501244 8.794745 33 H 8.828394 6.177691 8.114467 7.006983 8.338165 34 H 5.380082 8.808494 6.688114 8.973982 7.735338 35 H 2.988208 6.457151 4.266708 6.530921 5.264535 36 H 2.870775 6.286962 4.371940 6.367280 5.362832 37 H 4.491479 7.355039 5.538893 7.919137 6.920164 38 H 4.482241 7.342753 5.717564 7.879144 7.061184 39 H 1.098080 4.349059 2.137983 4.094014 2.767409 40 H 1.096034 3.714635 2.152276 3.614708 2.880209 41 H 4.151929 1.101253 2.694627 2.168348 2.816686 42 H 2.166116 2.753021 1.101769 3.092144 2.150875 43 H 3.767958 2.151096 2.949348 1.095131 2.157443 44 H 2.614342 3.267247 2.208274 2.179194 1.099553 45 H 6.039090 2.789331 4.787605 4.075835 5.102124 46 H 6.081536 5.159129 6.017718 5.020715 5.905835 21 22 23 24 25 21 C 0.000000 22 C 11.324389 0.000000 23 C 9.829049 2.382063 0.000000 24 C 10.866518 1.412094 1.397371 0.000000 25 C 10.799685 3.514879 2.212071 2.117926 0.000000 26 C 9.837331 2.303363 2.210015 2.661253 4.353774 27 H 11.120929 5.430379 3.563896 4.432676 3.794289 28 H 8.458160 8.636161 6.262858 7.514610 6.410356 29 H 1.926728 13.178127 11.577761 12.663670 12.465523 30 H 3.327980 12.375163 10.823626 11.694624 11.165190 31 H 2.658058 13.108235 11.615451 12.542667 12.210745 32 H 12.824399 2.046034 4.428018 3.325479 5.266192 33 H 12.907385 2.057615 4.006995 2.633876 4.088631 34 H 2.146394 11.858297 10.075544 11.160483 10.682198 35 H 3.424366 9.893948 7.914181 9.088114 8.512940 36 H 2.841775 8.923245 7.187452 8.327436 8.159706 37 H 3.469449 10.266829 8.576284 9.486527 8.860288 38 H 2.728474 9.498653 8.061421 8.931107 8.701858 39 H 5.502332 8.173054 5.983015 7.288143 6.695315 40 H 5.646779 6.656124 4.653729 5.940434 5.774409 41 H 9.664828 5.572055 3.387265 4.215469 2.588913 42 H 7.431109 7.375317 5.063412 6.186416 4.958216 43 H 9.072703 4.947601 2.776874 4.108021 3.984934 44 H 7.789728 7.076113 4.817003 6.193885 5.713195 45 H 11.127614 4.552599 3.240418 3.178083 1.084687 46 H 9.611721 3.265140 3.202425 3.750965 5.392793 26 27 28 29 30 26 C 0.000000 27 H 4.893356 0.000000 28 H 7.509179 4.517904 0.000000 29 H 11.647065 12.556004 9.401223 0.000000 30 H 11.391156 12.133383 9.188765 3.522076 0.000000 31 H 11.915084 12.939194 9.952908 2.294680 1.632424 32 H 3.847840 7.281835 10.679026 14.722451 13.890930 33 H 4.356670 6.701430 10.113150 14.772337 13.605935 34 H 10.517869 10.895136 7.595168 2.281473 2.459906 35 H 8.536389 8.442765 5.218046 4.384198 4.237174 36 H 7.420456 8.281649 5.894385 4.414008 4.654176 37 H 9.328488 9.802422 7.080108 4.498157 2.367057 38 H 8.439672 9.763969 7.626484 4.340680 3.010895 39 H 6.731160 5.975457 3.063453 6.684783 6.659619 40 H 5.111285 5.496056 4.113054 7.193282 7.118948 41 H 5.418156 2.940414 3.935501 11.104291 9.989979 42 H 6.577848 4.766224 2.502748 8.660267 7.704267 43 H 3.646499 2.251284 4.006938 10.584671 10.400400 44 H 5.564684 3.782070 2.287806 9.034846 9.174855 45 H 5.417784 4.093096 6.338270 12.716127 11.215037 46 H 1.090214 5.488886 7.809519 11.400327 11.456184 31 32 33 34 35 31 H 0.000000 32 H 14.576564 0.000000 33 H 14.467043 1.753150 0.000000 34 H 2.486468 13.535455 13.358048 0.000000 35 H 4.764118 11.713375 11.455150 2.472335 0.000000 36 H 4.907234 10.616470 10.578086 3.148522 1.779864 37 H 3.561146 11.903439 11.525902 2.525275 2.566356 38 H 3.630179 10.993939 10.842529 3.054413 3.078522 39 H 7.247460 10.124625 9.839376 5.006573 2.555658 40 H 7.650184 8.535116 8.412825 5.752147 3.521866 41 H 11.042410 7.540080 6.593097 9.173788 6.833837 42 H 8.703389 9.385906 8.691366 6.650922 4.290609 43 H 11.058135 6.929161 6.677753 9.090181 6.705118 44 H 9.742496 9.071466 8.817020 7.522550 5.098010 45 H 12.363252 6.200096 4.863046 10.810118 8.648561 46 H 11.833677 4.493596 5.274590 10.458649 8.565237 36 37 38 39 40 36 H 0.000000 37 H 3.063323 0.000000 38 H 2.456885 1.767791 0.000000 39 H 2.838371 4.592930 4.773203 0.000000 40 H 2.827636 5.002580 4.600302 1.781208 0.000000 41 H 6.912532 7.625103 7.838607 4.819124 4.515162 42 H 4.790178 5.393219 5.900898 2.523387 3.069170 43 H 6.263300 8.138855 7.865252 4.290401 3.438146 44 H 5.044214 7.027235 7.023512 2.550283 2.625643 45 H 8.505117 8.906760 8.952675 6.901411 6.224449 46 H 7.319482 9.495360 8.484447 6.826229 5.170215 41 42 43 44 45 41 H 0.000000 42 H 2.723735 0.000000 43 H 3.043252 3.833742 0.000000 44 H 3.847755 2.949752 2.298315 0.000000 45 H 2.405119 4.854016 4.573751 6.033765 0.000000 46 H 6.203961 7.056272 4.024772 5.695250 6.440537 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.176629 0.431833 1.015168 2 8 0 3.211917 3.165685 -0.978579 3 8 0 0.814679 4.117829 -0.612102 4 8 0 -7.486998 -1.146447 -1.470489 5 8 0 0.941355 0.923646 0.676146 6 8 0 -5.424682 -1.950086 -1.293888 7 7 0 -7.076642 -1.197009 1.491817 8 7 0 5.885408 -3.346937 0.428958 9 7 0 3.223374 0.428495 0.712373 10 7 0 4.833117 -0.783305 1.744820 11 7 0 4.388635 -2.888372 -1.289392 12 7 0 2.927143 -0.960874 -1.299389 13 6 0 -6.207599 -0.512708 0.515213 14 6 0 -3.801642 0.286401 0.167294 15 6 0 -4.772881 -0.498846 1.052922 16 6 0 -1.219223 1.203136 -0.349690 17 6 0 2.238222 1.471122 0.545076 18 6 0 0.027983 1.902392 0.166743 19 6 0 2.233612 2.160930 -0.838093 20 6 0 0.797788 2.734812 -0.910828 21 6 0 -6.305404 -1.286326 -0.813020 22 6 0 4.925382 -2.553723 -0.102419 23 6 0 3.478813 -0.661231 -0.114033 24 6 0 4.475147 -1.383812 0.547662 25 6 0 4.055382 0.263397 1.811035 26 6 0 3.449228 -2.082061 -1.806526 27 1 0 4.066116 2.717935 -1.082363 28 1 0 -0.090381 4.449899 -0.714538 29 1 0 -8.064414 -0.521840 -0.996667 30 1 0 -7.055028 -0.687261 2.373614 31 1 0 -8.049844 -1.213622 1.191204 32 1 0 6.165947 -4.180399 -0.068053 33 1 0 6.289524 -3.126550 1.327535 34 1 0 -6.516895 0.532751 0.306461 35 1 0 -4.189938 1.292991 -0.039580 36 1 0 -3.664819 -0.236514 -0.783071 37 1 0 -4.795710 -0.055676 2.058114 38 1 0 -4.433897 -1.532930 1.157061 39 1 0 -1.854910 1.949065 -0.844940 40 1 0 -0.936556 0.441999 -1.085937 41 1 0 2.441946 2.227422 1.319199 42 1 0 -0.232876 2.606880 0.972686 43 1 0 2.329934 1.382387 -1.602231 44 1 0 0.379697 2.558250 -1.912348 45 1 0 4.032375 0.981247 2.623876 46 1 0 3.039535 -2.405242 -2.763747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2823687 0.0705168 0.0623804 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2468.3572565712 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31388073 A.U. after 14 cycles Convg = 0.4206D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003607339 RMS 0.000583748 Step number 5 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.64D-01 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00219 0.00230 0.00234 0.00250 0.00288 Eigenvalues --- 0.00295 0.00741 0.00949 0.01056 0.01275 Eigenvalues --- 0.01331 0.01368 0.01814 0.02068 0.02093 Eigenvalues --- 0.02171 0.02221 0.02260 0.02275 0.02310 Eigenvalues --- 0.02365 0.02374 0.02591 0.02856 0.02896 Eigenvalues --- 0.03026 0.03416 0.03726 0.03967 0.04154 Eigenvalues --- 0.04268 0.04720 0.04745 0.04933 0.04971 Eigenvalues --- 0.05064 0.05117 0.05161 0.05419 0.05485 Eigenvalues --- 0.05660 0.05754 0.05793 0.06028 0.06242 Eigenvalues --- 0.06680 0.07795 0.08350 0.08455 0.10061 Eigenvalues --- 0.11046 0.11156 0.12229 0.13275 0.13624 Eigenvalues --- 0.13864 0.15727 0.15834 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16043 Eigenvalues --- 0.16189 0.17020 0.17164 0.17893 0.18956 Eigenvalues --- 0.20090 0.21967 0.21999 0.22044 0.23491 Eigenvalues --- 0.23834 0.24327 0.24944 0.24995 0.25000 Eigenvalues --- 0.25029 0.25102 0.25348 0.25576 0.25614 Eigenvalues --- 0.25823 0.26621 0.27076 0.27624 0.27797 Eigenvalues --- 0.27855 0.28375 0.33876 0.34049 0.34259 Eigenvalues --- 0.34308 0.34329 0.34393 0.34472 0.34491 Eigenvalues --- 0.34577 0.34610 0.34740 0.35082 0.37049 Eigenvalues --- 0.38610 0.38901 0.39868 0.40154 0.41236 Eigenvalues --- 0.41463 0.43067 0.43958 0.43973 0.44169 Eigenvalues --- 0.45150 0.49375 0.50348 0.50921 0.51273 Eigenvalues --- 0.51321 0.51707 0.52946 0.53826 0.55765 Eigenvalues --- 0.56231 0.61037 0.63359 0.65462 0.72590 Eigenvalues --- 0.84105 0.974641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.742 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.96792 0.03208 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.13216357 RMS(Int)= 0.00347513 Iteration 2 RMS(Cart)= 0.00712269 RMS(Int)= 0.00028366 Iteration 3 RMS(Cart)= 0.00001881 RMS(Int)= 0.00028350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47458 0.00004 -0.00038 0.00489 0.00451 3.47909 R2 3.47132 0.00072 -0.00032 0.00685 0.00652 3.47785 R3 2.66334 -0.00004 0.00038 -0.00346 -0.00308 2.66026 R4 1.83304 0.00005 0.00008 -0.00104 -0.00096 1.83208 R5 2.67398 0.00043 0.00029 -0.00143 -0.00114 2.67284 R6 1.83206 0.00016 0.00008 -0.00090 -0.00082 1.83123 R7 2.56891 0.00361 -0.00152 0.02153 0.02001 2.58892 R8 1.83999 -0.00206 -0.00069 0.00657 0.00587 1.84586 R9 2.67166 0.00040 0.00026 -0.00132 -0.00062 2.67104 R10 2.70679 0.00013 -0.00011 0.00336 0.00337 2.71015 R11 2.27356 0.00060 0.00043 -0.00397 -0.00353 2.27002 R12 2.78839 -0.00135 0.00040 -0.00640 -0.00601 2.78239 R13 1.92518 -0.00009 0.00003 -0.00070 -0.00067 1.92451 R14 1.92508 -0.00017 0.00006 -0.00109 -0.00103 1.92405 R15 2.55861 -0.00137 -0.00024 0.00167 0.00143 2.56004 R16 1.90889 -0.00176 -0.00049 0.00416 0.00367 1.91255 R17 1.90789 -0.00171 -0.00048 0.00423 0.00375 1.91164 R18 2.72906 -0.00044 -0.00018 0.00067 0.00048 2.72954 R19 2.62916 -0.00101 -0.00052 0.00416 0.00365 2.63281 R20 2.62295 -0.00084 -0.00028 0.00238 0.00210 2.62505 R21 2.61980 -0.00063 -0.00043 0.00452 0.00408 2.62388 R22 2.46741 0.00133 0.00034 -0.00197 -0.00164 2.46577 R23 2.54166 0.00035 -0.00007 0.00025 0.00018 2.54184 R24 2.53537 0.00031 0.00017 -0.00162 -0.00139 2.53397 R25 2.53477 -0.00008 -0.00010 -0.00047 -0.00057 2.53419 R26 2.52604 0.00029 -0.00001 -0.00066 -0.00062 2.52541 R27 2.89550 0.00059 0.00002 0.00059 0.00061 2.89611 R28 2.91058 -0.00018 -0.00114 0.01295 0.01182 2.92239 R29 2.09770 -0.00025 -0.00011 0.00104 0.00092 2.09863 R30 2.89335 0.00022 0.00009 -0.00056 -0.00047 2.89288 R31 2.07594 -0.00021 -0.00003 -0.00007 -0.00010 2.07584 R32 2.06608 -0.00049 -0.00003 -0.00084 -0.00087 2.06521 R33 2.07640 -0.00016 -0.00004 -0.00005 -0.00009 2.07632 R34 2.06585 0.00017 0.00003 0.00030 0.00032 2.06617 R35 2.87287 0.00030 0.00015 -0.00090 -0.00075 2.87212 R36 2.07507 -0.00047 -0.00003 -0.00088 -0.00091 2.07416 R37 2.07120 -0.00041 -0.00005 -0.00049 -0.00054 2.07066 R38 2.92084 -0.00063 -0.00003 -0.00429 -0.00413 2.91672 R39 2.08107 -0.00013 -0.00003 -0.00007 -0.00010 2.08097 R40 2.95589 0.00046 -0.00040 0.00712 0.00633 2.96222 R41 2.08204 -0.00058 -0.00002 -0.00122 -0.00124 2.08081 R42 2.92524 -0.00063 -0.00007 -0.00464 -0.00503 2.92021 R43 2.06950 0.00016 0.00001 0.00046 0.00047 2.06997 R44 2.07785 -0.00014 -0.00005 0.00017 0.00012 2.07798 R45 2.66847 -0.00038 0.00001 -0.00087 -0.00090 2.66757 R46 2.64065 0.00016 0.00009 -0.00021 -0.00016 2.64049 R47 2.04976 -0.00117 -0.00049 0.00417 0.00368 2.05344 R48 2.06021 -0.00132 -0.00061 0.00521 0.00460 2.06480 A1 1.72260 0.00163 0.00024 0.00321 0.00345 1.72605 A2 1.86801 0.00019 -0.00024 0.00402 0.00378 1.87179 A3 1.87688 0.00019 -0.00032 0.00475 0.00443 1.88131 A4 1.92421 0.00093 0.00127 -0.00962 -0.00835 1.91587 A5 1.86226 0.00051 -0.00009 0.00510 0.00392 1.86619 A6 1.90533 0.00064 -0.00032 0.00830 0.00796 1.91330 A7 1.95509 -0.00093 -0.00060 0.00242 0.00180 1.95689 A8 1.85860 0.00026 -0.00017 0.00449 0.00429 1.86289 A9 2.07968 0.00007 0.00010 -0.00087 -0.00081 2.07887 A10 2.10044 0.00003 0.00005 -0.00036 -0.00035 2.10009 A11 2.10233 -0.00011 -0.00013 0.00064 0.00047 2.10280 A12 2.24198 0.00086 -0.00033 0.00678 0.00648 2.24846 A13 2.19750 -0.00117 0.00023 -0.00725 -0.00699 2.19051 A14 1.84102 0.00032 0.00017 -0.00010 -0.00001 1.84101 A15 1.81031 -0.00008 0.00017 -0.00203 -0.00201 1.80830 A16 2.06015 0.00037 0.00035 -0.00350 -0.00306 2.05708 A17 1.94121 0.00105 0.00061 -0.00570 -0.00501 1.93620 A18 1.90012 -0.00006 -0.00015 0.00223 0.00208 1.90220 A19 1.87594 -0.00052 0.00014 -0.00265 -0.00250 1.87344 A20 1.97919 0.00005 -0.00086 0.00767 0.00680 1.98599 A21 1.94619 0.00111 0.00075 -0.00109 -0.00034 1.94585 A22 1.89481 -0.00029 -0.00009 -0.00118 -0.00127 1.89353 A23 1.86835 -0.00024 0.00022 -0.00509 -0.00486 1.86349 A24 1.91183 0.00030 -0.00005 0.00118 0.00114 1.91297 A25 1.90366 -0.00034 -0.00004 -0.00224 -0.00228 1.90138 A26 1.90505 0.00000 0.00016 -0.00092 -0.00076 1.90430 A27 1.93333 0.00000 -0.00010 0.00022 0.00012 1.93345 A28 1.91440 -0.00011 0.00001 0.00022 0.00023 1.91463 A29 1.89525 0.00014 0.00002 0.00150 0.00152 1.89677 A30 1.97754 0.00105 0.00025 0.00212 0.00237 1.97991 A31 1.88098 -0.00032 -0.00004 -0.00424 -0.00428 1.87670 A32 1.89149 -0.00032 0.00014 0.00020 0.00032 1.89181 A33 1.91292 -0.00054 -0.00030 -0.00181 -0.00211 1.91081 A34 1.92147 -0.00007 -0.00002 0.00371 0.00369 1.92516 A35 1.87634 0.00017 -0.00003 -0.00024 -0.00027 1.87607 A36 1.94799 0.00019 -0.00036 0.00519 0.00482 1.95281 A37 1.89506 -0.00040 0.00017 -0.00185 -0.00170 1.89336 A38 1.91977 0.00010 0.00008 -0.00279 -0.00270 1.91707 A39 1.89198 0.00076 0.00029 0.00277 0.00305 1.89503 A40 1.91349 -0.00067 -0.00023 -0.00295 -0.00318 1.91032 A41 1.89450 0.00002 0.00007 -0.00040 -0.00033 1.89417 A42 1.91287 0.00034 -0.00008 0.00333 0.00347 1.91634 A43 1.82663 -0.00032 0.00003 -0.00754 -0.00810 1.81853 A44 1.95031 -0.00013 -0.00054 0.00653 0.00612 1.95643 A45 2.01297 -0.00002 -0.00001 0.00045 0.00092 2.01389 A46 1.86313 0.00003 0.00050 -0.00415 -0.00375 1.85938 A47 1.89981 0.00010 0.00005 0.00195 0.00188 1.90169 A48 1.90673 -0.00003 -0.00012 -0.00239 -0.00208 1.90465 A49 1.87006 -0.00070 -0.00026 0.00200 0.00055 1.87060 A50 1.90471 -0.00003 -0.00008 -0.00254 -0.00233 1.90238 A51 1.99820 0.00069 0.00023 0.00171 0.00253 2.00073 A52 1.92661 -0.00059 -0.00027 0.00007 -0.00048 1.92614 A53 1.85477 0.00065 0.00051 0.00107 0.00169 1.85646 A54 1.98810 -0.00023 -0.00037 0.00745 0.00767 1.99576 A55 1.95505 0.00024 0.00016 0.00227 0.00302 1.95807 A56 1.95650 -0.00008 -0.00070 0.00818 0.00718 1.96367 A57 1.78265 0.00039 0.00047 -0.01159 -0.01266 1.76999 A58 1.88270 -0.00011 0.00032 -0.00624 -0.00570 1.87701 A59 1.88847 -0.00018 0.00024 -0.00239 -0.00190 1.88656 A60 1.96122 -0.00037 -0.00015 -0.00302 -0.00272 1.95850 A61 1.91916 -0.00022 0.00044 -0.01016 -0.00921 1.90995 A62 1.93240 0.00014 -0.00046 0.00781 0.00697 1.93937 A63 1.79961 0.00028 0.00022 -0.00601 -0.00771 1.79190 A64 1.93360 0.00011 0.00002 0.00545 0.00601 1.93961 A65 1.91342 0.00006 -0.00001 0.00493 0.00553 1.91895 A66 2.09410 -0.00094 -0.00029 0.00015 -0.00107 2.09303 A67 2.00489 0.00007 0.00072 -0.00679 -0.00701 1.99788 A68 2.18377 0.00092 -0.00042 0.00879 0.00743 2.19120 A69 2.07550 0.00007 0.00011 -0.00074 -0.00063 2.07488 A70 2.13031 0.00026 0.00002 0.00086 0.00089 2.13120 A71 2.07736 -0.00032 -0.00012 -0.00010 -0.00025 2.07711 A72 2.24512 0.00068 0.00025 -0.00010 0.00020 2.24532 A73 1.82829 0.00031 0.00014 -0.00205 -0.00196 1.82633 A74 2.20955 -0.00099 -0.00039 0.00221 0.00181 2.21136 A75 2.31052 -0.00059 0.00002 -0.00299 -0.00289 2.30763 A76 1.94876 -0.00020 -0.00019 0.00265 0.00242 1.95118 A77 2.02390 0.00079 0.00017 0.00035 0.00048 2.02437 A78 1.99573 -0.00031 -0.00027 0.00256 0.00213 1.99786 A79 2.09639 0.00060 0.00068 -0.00447 -0.00381 2.09258 A80 2.19096 -0.00028 -0.00041 0.00220 0.00177 2.19272 A81 2.25405 -0.00089 -0.00062 0.00707 0.00611 2.26015 A82 2.00798 0.00068 0.00032 -0.00158 -0.00173 2.00626 A83 2.02081 0.00024 0.00031 -0.00417 -0.00433 2.01647 D1 3.02417 0.00001 0.00045 -0.00496 -0.00451 3.01966 D2 -1.14034 -0.00002 0.00027 -0.00536 -0.00509 -1.14543 D3 0.92785 -0.00005 0.00036 -0.00538 -0.00501 0.92283 D4 2.78875 0.00087 0.00745 0.05038 0.05783 2.84658 D5 0.70427 0.00007 0.00720 0.04499 0.05220 0.75647 D6 -1.36649 0.00022 0.00697 0.04821 0.05517 -1.31132 D7 1.30266 0.00024 -0.00449 0.08657 0.08267 1.38533 D8 -2.96815 0.00075 -0.00403 0.07822 0.07360 -2.89455 D9 -0.84132 0.00063 -0.00411 0.08272 0.07861 -0.76271 D10 -1.20057 -0.00023 0.00265 -0.05075 -0.04890 -1.24947 D11 3.08891 -0.00023 0.00220 -0.03536 -0.03235 3.05656 D12 0.97184 -0.00025 0.00223 -0.03992 -0.03770 0.93414 D13 -3.05455 -0.00081 -0.00204 -0.01958 -0.02144 -3.07599 D14 0.05740 0.00116 -0.00059 0.05610 0.05532 0.11272 D15 -2.88646 0.00018 0.00007 0.00272 0.00311 -2.88336 D16 -0.71809 0.00015 0.00002 0.00053 0.00120 -0.71689 D17 1.33508 0.00001 -0.00017 0.00170 0.00173 1.33681 D18 2.66725 0.00022 0.00237 -0.06655 -0.06427 2.60298 D19 0.49335 -0.00016 0.00233 -0.06845 -0.06644 0.42691 D20 -1.50800 -0.00053 0.00191 -0.06948 -0.06754 -1.57554 D21 1.06336 -0.00051 -0.00037 0.00209 0.00172 1.06508 D22 -3.10933 0.00048 0.00053 0.00050 0.00102 -3.10830 D23 -1.04785 -0.00013 0.00039 -0.00304 -0.00266 -1.05051 D24 3.11748 -0.00034 -0.00113 0.01441 0.01330 3.13078 D25 -1.05521 0.00065 -0.00023 0.01282 0.01261 -1.04261 D26 1.00627 0.00004 -0.00037 0.00929 0.00892 1.01519 D27 -0.01901 -0.00008 0.00246 -0.02918 -0.02672 -0.04573 D28 3.12775 -0.00027 0.00234 -0.03349 -0.03115 3.09660 D29 -3.11953 0.00024 0.00189 -0.01260 -0.01071 -3.13024 D30 0.02723 0.00006 0.00178 -0.01692 -0.01515 0.01209 D31 1.16909 0.00025 -0.00178 0.03896 0.03701 1.20610 D32 -0.88621 0.00043 -0.00175 0.04595 0.04432 -0.84190 D33 -2.99897 0.00030 -0.00218 0.04622 0.04409 -2.95488 D34 -1.88206 0.00013 -0.00315 0.04859 0.04526 -1.83679 D35 2.34582 0.00031 -0.00313 0.05558 0.05257 2.39839 D36 0.23306 0.00018 -0.00355 0.05585 0.05234 0.28541 D37 0.07540 0.00033 -0.00038 0.01491 0.01453 0.08992 D38 -3.08834 0.00043 -0.00038 0.01764 0.01725 -3.07108 D39 3.14101 0.00036 0.00078 0.00643 0.00718 -3.13500 D40 -0.02273 0.00047 0.00078 0.00916 0.00991 -0.01282 D41 3.10476 -0.00090 -0.00017 -0.03317 -0.03335 3.07141 D42 -0.05150 -0.00011 0.00072 -0.01288 -0.01218 -0.06368 D43 0.03662 -0.00105 -0.00128 -0.02576 -0.02707 0.00955 D44 -3.11963 -0.00025 -0.00038 -0.00546 -0.00590 -3.12553 D45 -3.12876 -0.00058 -0.00053 -0.01633 -0.01684 3.13758 D46 0.01664 -0.00076 -0.00060 -0.02321 -0.02382 -0.00718 D47 -0.03280 0.00111 0.00116 0.03002 0.03117 -0.00163 D48 3.12438 0.00026 0.00021 0.00852 0.00865 3.13303 D49 -3.12907 -0.00040 -0.00033 -0.01073 -0.01102 -3.14010 D50 0.00750 -0.00022 -0.00022 -0.00655 -0.00672 0.00078 D51 -0.01815 0.00072 0.00037 0.02469 0.02511 0.00696 D52 -3.12985 -0.00097 -0.00091 -0.03177 -0.03271 3.12063 D53 3.12058 0.00037 0.00029 0.01173 0.01197 3.13255 D54 0.00566 0.00023 0.00028 0.00850 0.00873 0.01439 D55 0.01128 -0.00069 -0.00038 -0.02467 -0.02508 -0.01381 D56 3.12280 0.00101 0.00091 0.03217 0.03305 -3.12734 D57 -3.06245 0.00038 0.00113 0.04640 0.04754 -3.01491 D58 -0.94285 0.00015 0.00088 0.04251 0.04339 -0.89946 D59 1.08279 0.00000 0.00090 0.04009 0.04099 1.12379 D60 1.15391 0.00040 0.00060 0.04891 0.04951 1.20342 D61 -3.00968 0.00016 0.00035 0.04501 0.04536 -2.96431 D62 -0.98404 0.00002 0.00036 0.04260 0.04297 -0.94107 D63 -0.90027 0.00022 -0.00007 0.05651 0.05644 -0.84383 D64 1.21933 -0.00002 -0.00032 0.05262 0.05230 1.27163 D65 -3.03821 -0.00016 -0.00031 0.05021 0.04990 -2.98832 D66 1.25292 -0.00112 -0.00198 -0.02238 -0.02440 1.22852 D67 -1.92007 0.00093 -0.00044 0.05758 0.05719 -1.86288 D68 -2.94901 -0.00087 -0.00163 -0.02195 -0.02363 -2.97264 D69 0.16118 0.00118 -0.00009 0.05800 0.05796 0.21914 D70 -0.87895 -0.00075 -0.00116 -0.02714 -0.02835 -0.90730 D71 2.23124 0.00130 0.00038 0.05282 0.05324 2.28449 D72 3.00768 -0.00024 0.00083 -0.02136 -0.02054 2.98714 D73 0.90611 -0.00014 0.00092 -0.01608 -0.01516 0.89095 D74 -1.15430 0.00002 0.00116 -0.01692 -0.01575 -1.17005 D75 0.90699 -0.00001 0.00097 -0.01948 -0.01851 0.88848 D76 -1.19458 0.00009 0.00107 -0.01421 -0.01314 -1.20772 D77 3.02820 0.00025 0.00130 -0.01504 -0.01373 3.01447 D78 -1.18490 -0.00011 0.00101 -0.02163 -0.02062 -1.20553 D79 2.99671 -0.00002 0.00110 -0.01635 -0.01525 2.98146 D80 0.93631 0.00015 0.00134 -0.01719 -0.01584 0.92046 D81 1.17276 -0.00037 -0.00333 -0.06904 -0.07194 1.10082 D82 -3.01352 -0.00083 -0.00361 -0.06706 -0.07107 -3.08458 D83 -0.92176 0.00005 -0.00298 -0.06445 -0.06747 -0.98924 D84 -3.02412 -0.00025 -0.00315 -0.06640 -0.06911 -3.09323 D85 -0.92721 -0.00071 -0.00343 -0.06442 -0.06824 -0.99545 D86 1.16454 0.00016 -0.00281 -0.06180 -0.06465 1.09990 D87 -0.95880 -0.00016 -0.00304 -0.06694 -0.06955 -1.02835 D88 1.13811 -0.00062 -0.00331 -0.06497 -0.06867 1.06944 D89 -3.05332 0.00026 -0.00269 -0.06235 -0.06508 -3.11840 D90 2.75598 0.00017 -0.00202 0.06580 0.06356 2.81954 D91 0.64442 -0.00025 -0.00233 0.06669 0.06418 0.70860 D92 -1.34340 -0.00018 -0.00294 0.07691 0.07396 -1.26945 D93 -1.42418 0.00036 -0.00211 0.06491 0.06274 -1.36145 D94 2.74745 -0.00006 -0.00241 0.06580 0.06335 2.81080 D95 0.75962 0.00001 -0.00303 0.07602 0.07313 0.83275 D96 0.66856 0.00045 -0.00144 0.06130 0.05989 0.72846 D97 -1.44299 0.00003 -0.00174 0.06219 0.06051 -1.38248 D98 2.85237 0.00010 -0.00236 0.07241 0.07028 2.92266 D99 -2.13559 0.00032 -0.00420 0.12328 0.11924 -2.01635 D100 -0.06999 0.00006 -0.00362 0.10619 0.10257 0.03258 D101 1.97585 0.00033 -0.00351 0.11114 0.10751 2.08336 D102 2.03040 0.00043 -0.00400 0.12378 0.11987 2.15028 D103 -2.18718 0.00016 -0.00342 0.10669 0.10320 -2.08398 D104 -0.14134 0.00043 -0.00330 0.11164 0.10814 -0.03320 D105 -0.10100 0.00027 -0.00418 0.12185 0.11765 0.01665 D106 1.96461 0.00001 -0.00360 0.10476 0.10098 2.06558 D107 -2.27274 0.00028 -0.00348 0.10971 0.10592 -2.16682 D108 -0.37136 -0.00050 0.00363 -0.11501 -0.11139 -0.48275 D109 -2.46612 -0.00012 0.00346 -0.10329 -0.09975 -2.56587 D110 1.75703 -0.00043 0.00332 -0.10865 -0.10510 1.65193 D111 1.76293 -0.00041 0.00356 -0.11208 -0.10849 1.65443 D112 -0.33184 -0.00004 0.00339 -0.10036 -0.09685 -0.42869 D113 -2.39187 -0.00034 0.00326 -0.10573 -0.10220 -2.49407 D114 -2.53670 -0.00043 0.00424 -0.12522 -0.12120 -2.65790 D115 1.65173 -0.00005 0.00407 -0.11350 -0.10956 1.54217 D116 -0.40831 -0.00035 0.00393 -0.11886 -0.11491 -0.52322 D117 0.00514 -0.00014 0.00018 -0.00924 -0.00904 -0.00391 D118 -3.14039 0.00005 0.00026 -0.00212 -0.00183 3.14096 D119 -3.13127 -0.00032 0.00006 -0.01356 -0.01349 3.13842 D120 0.00638 -0.00013 0.00014 -0.00644 -0.00628 0.00011 D121 0.00454 0.00016 -0.00013 0.00842 0.00830 0.01284 D122 -3.13392 0.00001 -0.00020 0.00278 0.00256 -3.13136 D123 3.12459 0.00029 -0.00012 0.01104 0.01093 3.13552 D124 -0.01387 0.00013 -0.00018 0.00540 0.00519 -0.00868 Item Value Threshold Converged? Maximum Force 0.003607 0.002500 NO RMS Force 0.000584 0.001667 YES Maximum Displacement 0.601841 0.010000 NO RMS Displacement 0.131995 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.355381 0.000000 3 O 5.093341 2.624537 0.000000 4 O 6.118056 11.551878 10.126704 0.000000 5 O 3.133205 3.599988 3.393851 8.957578 0.000000 6 O 4.732493 10.031011 8.984760 2.227483 7.305649 7 N 5.180902 11.431777 9.902314 2.978326 8.280610 8 N 8.784446 7.123669 9.030411 13.439846 6.545356 9 N 5.342381 3.190116 4.513383 10.982212 2.338197 10 N 7.038759 5.065003 6.659959 12.595384 4.361684 11 N 7.585472 6.078587 7.890476 11.774111 5.537416 12 N 5.688789 4.035353 5.550686 10.285250 3.429117 13 C 4.172757 10.213329 8.668129 2.454306 7.253882 14 C 1.841054 7.654013 6.198878 4.326414 4.780490 15 C 2.761213 8.998817 7.583143 3.775131 5.851837 16 C 1.840399 4.857890 3.617863 6.859725 2.407345 17 C 4.530748 2.481062 3.129475 10.276580 1.413453 18 C 2.789726 3.639020 2.476728 8.353741 1.434152 19 C 5.027653 1.407747 2.417196 10.259117 2.334521 20 C 4.240408 2.452122 1.414406 9.275322 2.416992 21 C 4.865510 10.477305 9.151428 1.369999 7.713691 22 C 7.656864 5.964963 7.811609 12.351843 5.361525 23 C 5.778218 3.860484 5.450799 10.938979 3.120639 24 C 6.795950 4.913617 6.643721 11.969423 4.227511 25 C 6.212403 4.121116 5.466247 12.009973 3.360158 26 C 6.663553 5.206907 6.860899 10.781913 4.679389 27 H 6.928457 0.969494 3.588778 12.096559 4.027677 28 H 4.993668 3.555581 0.969047 9.677277 3.909610 29 H 6.304715 11.860814 10.252237 0.976788 9.253741 30 H 5.172264 11.478182 9.840208 3.886620 8.270074 31 H 6.098183 12.268732 10.677445 2.694830 9.207038 32 H 9.439709 7.911673 9.852112 13.767039 7.351050 33 H 9.055503 7.335659 9.208587 13.968733 6.738418 34 H 4.382834 10.173593 8.407495 2.641683 7.430526 35 H 2.430860 7.748839 5.985193 4.394575 5.185695 36 H 2.429218 7.588480 6.369149 4.053577 4.929599 37 H 2.854351 9.178934 7.638880 4.576938 5.928277 38 H 3.010400 9.152793 8.020054 4.040558 5.872595 39 H 2.423322 5.229995 3.561899 6.572574 3.347798 40 H 2.440613 4.845781 4.110772 6.784811 2.646284 41 H 4.998857 2.625754 2.998779 10.926371 2.093186 42 H 2.957754 4.104299 2.425870 8.637585 2.073021 43 H 5.112277 2.088620 3.297447 9.952610 2.654894 44 H 4.443337 2.999801 2.080965 8.808391 3.163548 45 H 6.384355 4.332056 5.378614 12.373581 3.617509 46 H 6.949651 5.713144 7.266305 10.489116 5.289640 6 7 8 9 10 6 O 0.000000 7 N 3.305102 0.000000 8 N 11.270723 12.874111 0.000000 9 N 9.133286 10.342922 4.628787 0.000000 10 N 10.616622 11.714934 3.067001 2.265775 0.000000 11 N 9.615745 11.633102 2.324816 4.046816 3.720485 12 N 8.275150 10.205297 4.178014 2.464376 3.599694 13 C 2.448372 1.472376 12.151334 9.381307 10.934875 14 C 3.220301 3.828585 10.167696 6.971571 8.712285 15 C 2.853576 2.446428 10.782517 7.950553 9.452302 16 C 5.472965 6.596781 8.452486 4.614534 6.670955 17 C 8.607705 9.690427 6.046165 1.444409 3.639170 18 C 6.953732 7.875573 7.879967 3.566276 5.715344 19 C 8.679042 10.094018 6.735007 2.525909 4.718762 20 C 7.932406 9.158376 8.073366 3.718843 5.975818 21 C 1.201244 2.432428 12.157260 9.711214 11.270405 22 C 10.211359 11.908335 1.354715 3.529188 2.560208 23 C 8.950284 10.514442 3.647753 1.393224 2.306726 24 C 9.916033 11.368032 2.420918 2.208525 1.388499 25 C 10.147520 11.106318 4.275413 1.389116 1.304827 26 C 8.679656 10.813244 3.538539 3.561885 4.024803 27 H 10.463891 12.004268 6.457768 3.043411 4.631162 28 H 8.724447 9.507713 9.869794 5.343250 7.513798 29 H 3.021092 2.757812 14.049695 11.373621 13.029375 30 H 4.197278 1.018409 13.053758 10.363496 11.705596 31 H 3.657334 1.018164 13.805869 11.291489 12.698848 32 H 11.566204 13.310448 1.012079 5.525318 4.075321 33 H 11.825969 13.213603 1.011597 4.735073 2.788288 34 H 3.166562 2.172633 12.752971 9.661105 11.358721 35 H 3.794375 4.087754 10.973768 7.469966 9.345883 36 H 2.637571 4.229527 9.923903 6.977031 8.735804 37 H 3.907911 2.590130 11.024542 8.049372 9.479293 38 H 2.648531 2.705480 10.184561 7.779164 9.096588 39 H 5.491179 6.547945 9.473190 5.527369 7.658788 40 H 5.189615 6.842921 7.954219 4.513803 6.526743 41 H 9.365632 10.156201 6.607137 2.050438 3.863903 42 H 7.421534 7.897500 8.571398 4.122392 6.147961 43 H 8.263162 9.999212 6.302496 2.678493 4.762225 44 H 7.526395 9.038265 8.526267 4.471182 6.726848 45 H 10.616214 11.293513 5.195984 2.148287 2.129663 46 H 8.401929 10.805980 4.379792 4.488462 5.116611 11 12 13 14 15 11 N 0.000000 12 N 2.421482 0.000000 13 C 10.752436 9.156525 0.000000 14 C 8.731485 6.879076 2.561007 0.000000 15 C 9.498064 7.890846 1.532555 1.530847 0.000000 16 C 7.002767 4.779405 5.356471 2.797214 4.190092 17 C 5.203040 3.138829 8.641417 6.137595 7.257762 18 C 6.672338 4.374418 6.719824 4.177474 5.458237 19 C 5.501075 3.206743 8.892058 6.336143 7.654089 20 C 6.738588 4.339779 7.899760 5.358964 6.767082 21 C 10.565717 9.086872 1.546464 3.150374 2.544930 22 C 1.345084 2.823972 11.091844 9.013952 9.735855 23 C 2.677379 1.341038 9.550557 7.231751 8.170798 24 C 2.375613 2.447561 10.520424 8.310008 9.101125 25 C 4.433477 3.530054 10.266695 7.946280 8.780215 26 C 1.340921 1.336391 9.825210 7.719807 8.615148 27 H 5.474130 3.680562 10.804501 8.254383 9.562180 28 H 8.655271 6.272047 8.256336 5.889698 7.283329 29 H 12.439036 10.854579 2.394809 4.501625 3.878520 30 H 11.941176 10.465522 2.052373 4.040016 2.650210 31 H 12.504244 11.075605 2.081732 4.618376 3.356589 32 H 2.514397 4.733233 12.609311 10.719486 11.292539 33 H 3.245365 4.788965 12.539840 10.544521 11.121968 34 H 11.307531 9.540143 1.110547 2.708214 2.159084 35 H 9.508786 7.504804 2.759063 1.098488 2.177911 36 H 8.303352 6.503920 2.880400 1.092862 2.160042 37 H 9.927178 8.308198 2.137798 2.161621 1.098739 38 H 8.944678 7.562327 2.145138 2.168072 1.093371 39 H 7.946175 5.661531 5.216520 2.784570 4.282880 40 H 6.296880 4.119875 5.569118 3.105420 4.470594 41 H 6.061745 4.154860 9.154341 6.676768 7.757370 42 H 7.566182 5.332383 6.820059 4.388560 5.565021 43 H 4.771866 2.417528 8.773272 6.267268 7.580347 44 H 6.941242 4.528309 7.693273 5.217679 6.706663 45 H 5.516926 4.517579 10.493313 8.185183 8.992702 46 H 2.056217 2.058814 9.776071 7.773136 8.685899 16 17 18 19 20 16 C 0.000000 17 C 3.566076 0.000000 18 C 1.519862 2.287984 0.000000 19 C 3.560663 1.543459 2.430566 0.000000 20 C 2.598694 2.390433 1.567539 1.545311 0.000000 21 C 5.735740 9.056522 7.214508 9.145459 8.238207 22 C 7.191397 4.885875 6.643603 5.478738 6.793588 23 C 5.049548 2.559456 4.330159 3.159859 4.429054 24 C 6.296516 3.627938 5.550051 4.420055 5.731169 25 C 5.751228 2.519260 4.638424 3.745713 4.895920 26 C 5.894037 4.436811 5.650335 4.502689 5.635865 27 H 5.486327 2.791139 4.328109 1.931559 3.266010 28 H 3.567644 3.920917 2.723229 3.256300 1.943499 29 H 7.112216 10.586089 8.565991 10.591686 9.512361 30 H 6.701577 9.673096 7.860070 10.169155 9.202542 31 H 7.413310 10.611027 8.734203 10.942479 9.956561 32 H 9.121102 6.913611 8.656701 7.509098 8.835905 33 H 8.804448 6.177773 8.116703 7.016804 8.357887 34 H 5.362027 8.778474 6.698255 8.917676 7.777372 35 H 2.997962 6.468346 4.307041 6.522887 5.340206 36 H 2.876301 6.226181 4.376537 6.256148 5.373737 37 H 4.493513 7.326914 5.558380 7.871983 6.963290 38 H 4.495550 7.274983 5.728528 7.766612 7.072362 39 H 1.097599 4.351811 2.139538 4.080756 2.804371 40 H 1.095749 3.686021 2.149397 3.502067 2.850416 41 H 4.159408 1.101201 2.704655 2.167788 2.767553 42 H 2.164930 2.789952 1.101115 3.133037 2.154625 43 H 3.617126 2.145095 2.881241 1.095382 2.153873 44 H 2.622013 3.287326 2.215658 2.180961 1.099617 45 H 6.007952 2.780300 4.762190 4.090315 5.061832 46 H 6.106798 5.169074 6.075120 4.992927 5.982663 21 22 23 24 25 21 C 0.000000 22 C 11.082528 0.000000 23 C 9.677642 2.381944 0.000000 24 C 10.674216 1.411619 1.397286 0.000000 25 C 10.701030 3.513375 2.214487 2.117317 0.000000 26 C 9.606229 2.300692 2.205695 2.656786 4.350934 27 H 10.997012 5.349334 3.481519 4.399839 3.881533 28 H 8.781283 8.630983 6.254223 7.480242 6.308768 29 H 1.932961 12.951698 11.438570 12.484391 12.374231 30 H 3.332693 12.109044 10.655061 11.477932 11.044898 31 H 2.651878 12.830902 11.440837 12.319175 12.087811 32 H 12.513046 2.047830 4.429529 3.327234 5.265902 33 H 12.657031 2.059735 4.008908 2.635648 4.086016 34 H 2.148471 11.638306 9.932305 10.982341 10.588915 35 H 3.462078 9.780370 7.849420 8.996943 8.473641 36 H 2.892251 8.740046 7.047323 8.166800 8.056300 37 H 3.470024 10.023503 8.420444 9.286813 8.753147 38 H 2.713293 9.203603 7.856274 8.685305 8.559704 39 H 5.596658 8.189098 6.002234 7.292481 6.682564 40 H 5.662866 6.660530 4.647501 5.934015 5.759851 41 H 9.713940 5.567560 3.386453 4.210758 2.584460 42 H 7.523778 7.400306 5.100172 6.206469 4.968918 43 H 8.849834 4.984139 2.792672 4.146855 4.026083 44 H 7.861527 7.199684 4.919790 6.290730 5.750389 45 H 11.067710 4.553789 3.243711 3.180122 1.086636 46 H 9.390341 3.264695 3.199803 3.748894 5.392178 26 27 28 29 30 26 C 0.000000 27 H 4.712202 0.000000 28 H 7.573213 4.518075 0.000000 29 H 11.434465 12.463248 9.733268 0.000000 30 H 11.149104 12.085943 9.427358 3.517746 0.000000 31 H 11.660076 12.855898 10.231104 2.288537 1.634314 32 H 3.847237 7.215772 10.677736 14.425950 13.547204 33 H 4.356245 6.689132 10.065456 14.533915 13.320663 34 H 10.306395 10.837850 7.886811 2.276463 2.470206 35 H 8.434553 8.441632 5.516716 4.387715 4.205678 36 H 7.237783 8.120652 6.115161 4.437703 4.663282 37 H 9.105461 9.779126 7.323662 4.497462 2.352599 38 H 8.153132 9.621494 7.837449 4.336411 3.045710 39 H 6.776250 5.957954 3.235132 6.739235 6.654962 40 H 5.119860 5.334282 4.185805 7.178112 7.093774 41 H 5.416066 3.041105 3.803563 11.156550 10.036371 42 H 6.622997 4.882030 2.495194 8.731973 7.745609 43 H 3.646092 2.235578 4.020657 10.376317 10.179330 44 H 5.723607 3.725474 2.283919 9.084830 9.183709 45 H 5.416396 4.239086 6.191230 12.660966 11.136757 46 H 1.092647 5.253971 7.907311 11.197080 11.233031 31 32 33 34 35 31 H 0.000000 32 H 14.216333 0.000000 33 H 14.171185 1.756790 0.000000 34 H 2.493679 13.256287 13.131026 0.000000 35 H 4.746278 11.563173 11.333927 2.441918 0.000000 36 H 4.925223 10.401368 10.396937 3.126143 1.780419 37 H 3.545972 11.596101 11.269216 2.542783 2.569503 38 H 3.643059 10.634496 10.544939 3.052440 3.079834 39 H 7.270622 10.134256 9.838786 5.006194 2.583523 40 H 7.632604 8.539149 8.416542 5.692955 3.492451 41 H 11.085192 7.536937 6.586260 9.223422 6.906528 42 H 8.757163 9.402749 8.701202 6.702993 4.360180 43 H 10.827149 6.976205 6.730667 8.876076 6.558361 44 H 9.768922 9.205579 8.920257 7.529442 5.140112 45 H 12.282973 6.202785 4.863285 10.753696 8.629803 46 H 11.594047 4.494477 5.276586 10.257499 8.478921 36 37 38 39 40 36 H 0.000000 37 H 3.060906 0.000000 38 H 2.454543 1.767713 0.000000 39 H 2.882355 4.606540 4.807406 0.000000 40 H 2.792333 4.981391 4.589044 1.780374 0.000000 41 H 6.910110 7.686636 7.856267 4.830467 4.503479 42 H 4.825435 5.462898 5.961291 2.499583 3.067419 43 H 6.007655 7.936181 7.592384 4.196520 3.222487 44 H 5.054795 7.051822 7.037298 2.572509 2.615952 45 H 8.426717 8.841531 8.857475 6.874304 6.204625 46 H 7.153289 9.291863 8.215165 6.896984 5.198316 41 42 43 44 45 41 H 0.000000 42 H 2.779608 0.000000 43 H 3.046027 3.809601 0.000000 44 H 3.818248 2.925231 2.323458 0.000000 45 H 2.396925 4.850755 4.612734 6.034802 0.000000 46 H 6.203288 7.116169 3.999991 5.868927 6.441175 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.126371 0.543575 1.019084 2 8 0 3.309725 3.013099 -1.158341 3 8 0 1.069576 4.208971 -0.495156 4 8 0 -7.449970 -1.180625 -1.454179 5 8 0 0.952233 1.040567 0.715494 6 8 0 -5.381792 -1.992838 -1.297236 7 7 0 -6.980219 -1.206622 1.486753 8 7 0 5.644309 -3.516534 0.472691 9 7 0 3.203846 0.410950 0.684062 10 7 0 4.727287 -0.883508 1.750478 11 7 0 4.180783 -3.001914 -1.258790 12 7 0 2.832499 -0.991130 -1.308279 13 6 0 -6.130070 -0.513551 0.504517 14 6 0 -3.748339 0.365023 0.166547 15 6 0 -4.688679 -0.485427 1.024445 16 6 0 -1.192013 1.390471 -0.321368 17 6 0 2.272937 1.502253 0.514407 18 6 0 0.073932 2.050374 0.200065 19 6 0 2.242889 2.133562 -0.893717 20 6 0 0.878953 2.859707 -0.874226 21 6 0 -6.236678 -1.291640 -0.827685 22 6 0 4.733132 -2.677532 -0.076023 23 6 0 3.397705 -0.705787 -0.126118 24 6 0 4.346251 -1.474624 0.553264 25 6 0 4.030208 0.219003 1.784027 26 6 0 3.282665 -2.156006 -1.784046 27 1 0 4.082312 2.470038 -1.377685 28 1 0 0.214759 4.659935 -0.565659 29 1 0 -8.007468 -0.532177 -0.982136 30 1 0 -6.960416 -0.703199 2.371813 31 1 0 -7.954172 -1.243759 1.192309 32 1 0 5.859298 -4.386135 0.001652 33 1 0 6.066120 -3.298932 1.366030 34 1 0 -6.448619 0.529091 0.293005 35 1 0 -4.173065 1.363528 -0.004537 36 1 0 -3.592725 -0.119507 -0.800594 37 1 0 -4.713677 -0.085391 2.047466 38 1 0 -4.322813 -1.514120 1.082703 39 1 0 -1.835501 2.164864 -0.758360 40 1 0 -0.931920 0.670613 -1.105473 41 1 0 2.557927 2.273958 1.246457 42 1 0 -0.168235 2.760295 1.006179 43 1 0 2.182863 1.316421 -1.620725 44 1 0 0.402382 2.789442 -1.862710 45 1 0 4.049976 0.956474 2.581851 46 1 0 2.879838 -2.455671 -2.754514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700117 0.0727112 0.0634473 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2471.7166407914 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31481575 A.U. after 13 cycles Convg = 0.3787D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004804495 RMS 0.000836016 Step number 6 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00231 0.00236 0.00248 0.00281 Eigenvalues --- 0.00290 0.00741 0.00928 0.01063 0.01284 Eigenvalues --- 0.01330 0.01368 0.01820 0.02084 0.02127 Eigenvalues --- 0.02171 0.02220 0.02259 0.02299 0.02341 Eigenvalues --- 0.02364 0.02374 0.02808 0.02884 0.03019 Eigenvalues --- 0.03313 0.03731 0.03839 0.04072 0.04212 Eigenvalues --- 0.04332 0.04697 0.04750 0.04932 0.05026 Eigenvalues --- 0.05050 0.05178 0.05255 0.05467 0.05532 Eigenvalues --- 0.05662 0.05685 0.05809 0.05994 0.06440 Eigenvalues --- 0.06686 0.07747 0.08378 0.08446 0.09891 Eigenvalues --- 0.11058 0.11195 0.12252 0.13150 0.13630 Eigenvalues --- 0.13911 0.15687 0.15931 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16042 Eigenvalues --- 0.16139 0.16971 0.17206 0.17991 0.18733 Eigenvalues --- 0.20118 0.21974 0.22039 0.22363 0.23548 Eigenvalues --- 0.24020 0.24532 0.24886 0.24979 0.24998 Eigenvalues --- 0.25009 0.25197 0.25348 0.25589 0.25720 Eigenvalues --- 0.26199 0.26786 0.27070 0.27605 0.27697 Eigenvalues --- 0.27866 0.28306 0.33879 0.34038 0.34258 Eigenvalues --- 0.34307 0.34333 0.34402 0.34472 0.34491 Eigenvalues --- 0.34581 0.34601 0.34776 0.35395 0.37523 Eigenvalues --- 0.38641 0.38922 0.39864 0.40141 0.41232 Eigenvalues --- 0.41464 0.43075 0.43958 0.43973 0.44169 Eigenvalues --- 0.45153 0.49341 0.50370 0.50934 0.51282 Eigenvalues --- 0.51329 0.51718 0.52948 0.53829 0.55808 Eigenvalues --- 0.56591 0.61037 0.63506 0.65896 0.73994 Eigenvalues --- 0.82907 0.975671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.320 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00452 -0.06057 0.05604 Cosine: 0.891 > 0.840 Length: 1.114 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.25677088 RMS(Int)= 0.00927390 Iteration 2 RMS(Cart)= 0.02083228 RMS(Int)= 0.00059659 Iteration 3 RMS(Cart)= 0.00013015 RMS(Int)= 0.00059352 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00059352 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47909 -0.00100 -0.00065 0.00123 0.00058 3.47967 R2 3.47785 -0.00093 -0.00054 0.00318 0.00264 3.48049 R3 2.66026 -0.00012 0.00065 -0.00268 -0.00203 2.65823 R4 1.83208 0.00027 0.00013 -0.00066 -0.00053 1.83155 R5 2.67284 0.00079 0.00049 0.00123 0.00173 2.67457 R6 1.83123 0.00038 0.00013 -0.00036 -0.00023 1.83100 R7 2.58892 -0.00289 -0.00257 0.01563 0.01306 2.60199 R8 1.84586 -0.00480 -0.00118 0.00058 -0.00061 1.84526 R9 2.67104 0.00078 0.00045 0.00298 0.00440 2.67544 R10 2.71015 0.00057 -0.00018 0.00653 0.00643 2.71659 R11 2.27002 0.00123 0.00074 -0.00170 -0.00095 2.26907 R12 2.78239 -0.00116 0.00067 -0.00701 -0.00634 2.77605 R13 1.92451 -0.00010 0.00006 -0.00095 -0.00089 1.92363 R14 1.92405 -0.00007 0.00010 -0.00116 -0.00106 1.92299 R15 2.56004 -0.00223 -0.00041 -0.00101 -0.00142 2.55862 R16 1.91255 -0.00350 -0.00084 -0.00059 -0.00143 1.91112 R17 1.91164 -0.00348 -0.00083 -0.00046 -0.00129 1.91035 R18 2.72954 -0.00052 -0.00032 -0.00102 -0.00134 2.72819 R19 2.63281 -0.00228 -0.00089 -0.00041 -0.00130 2.63151 R20 2.62505 -0.00186 -0.00047 -0.00051 -0.00099 2.62406 R21 2.62388 -0.00220 -0.00073 0.00088 0.00014 2.62403 R22 2.46577 0.00194 0.00059 0.00134 0.00192 2.46769 R23 2.54184 0.00102 -0.00012 0.00109 0.00097 2.54281 R24 2.53397 0.00053 0.00030 -0.00053 -0.00022 2.53375 R25 2.53419 0.00087 -0.00017 -0.00006 -0.00023 2.53396 R26 2.52541 0.00115 -0.00003 0.00045 0.00042 2.52584 R27 2.89611 0.00002 0.00004 -0.00109 -0.00105 2.89505 R28 2.92239 -0.00343 -0.00193 0.00331 0.00137 2.92377 R29 2.09863 -0.00031 -0.00019 0.00067 0.00048 2.09911 R30 2.89288 -0.00005 0.00016 -0.00148 -0.00132 2.89156 R31 2.07584 -0.00034 -0.00005 -0.00077 -0.00083 2.07501 R32 2.06521 0.00048 -0.00006 0.00073 0.00067 2.06588 R33 2.07632 -0.00011 -0.00006 -0.00030 -0.00037 2.07595 R34 2.06617 -0.00005 0.00005 0.00019 0.00024 2.06642 R35 2.87212 0.00043 0.00026 -0.00021 0.00005 2.87218 R36 2.07416 -0.00019 -0.00005 -0.00108 -0.00113 2.07303 R37 2.07066 0.00000 -0.00008 -0.00035 -0.00043 2.07024 R38 2.91672 -0.00041 -0.00007 -0.00682 -0.00618 2.91053 R39 2.08097 -0.00035 -0.00005 -0.00108 -0.00114 2.07983 R40 2.96222 -0.00046 -0.00067 0.00373 0.00202 2.96424 R41 2.08081 -0.00039 -0.00004 -0.00198 -0.00202 2.07879 R42 2.92021 -0.00110 -0.00015 -0.01274 -0.01351 2.90670 R43 2.06997 0.00008 0.00002 0.00084 0.00086 2.07083 R44 2.07798 -0.00026 -0.00008 -0.00048 -0.00056 2.07741 R45 2.66757 -0.00016 0.00001 -0.00112 -0.00111 2.66646 R46 2.64049 -0.00001 0.00015 -0.00000 0.00014 2.64063 R47 2.05344 -0.00251 -0.00083 -0.00039 -0.00122 2.05222 R48 2.06480 -0.00278 -0.00104 -0.00004 -0.00109 2.06372 A1 1.72605 -0.00052 0.00044 0.00030 0.00073 1.72678 A2 1.87179 -0.00037 -0.00041 0.00173 0.00132 1.87311 A3 1.88131 0.00005 -0.00054 0.00493 0.00439 1.88570 A4 1.91587 0.00142 0.00218 -0.00122 0.00097 1.91683 A5 1.86619 0.00053 -0.00014 0.01230 0.00926 1.87545 A6 1.91330 -0.00037 -0.00053 0.00549 0.00497 1.91827 A7 1.95689 -0.00064 -0.00104 -0.00029 -0.00133 1.95557 A8 1.86289 0.00052 -0.00028 0.00647 0.00621 1.86910 A9 2.07887 0.00016 0.00017 -0.00014 -0.00004 2.07883 A10 2.10009 -0.00001 0.00008 -0.00042 -0.00041 2.09968 A11 2.10280 -0.00017 -0.00023 -0.00068 -0.00099 2.10181 A12 2.24846 0.00038 -0.00055 0.00667 0.00611 2.25457 A13 2.19051 -0.00043 0.00037 -0.00827 -0.00790 2.18261 A14 1.84101 0.00004 0.00030 0.00049 0.00076 1.84177 A15 1.80830 0.00029 0.00029 -0.00092 -0.00065 1.80766 A16 2.05708 0.00105 0.00059 -0.00019 0.00041 2.05750 A17 1.93620 0.00262 0.00105 0.00156 0.00262 1.93882 A18 1.90220 0.00065 -0.00026 0.00406 0.00380 1.90601 A19 1.87344 -0.00030 0.00023 -0.00439 -0.00416 1.86928 A20 1.98599 -0.00045 -0.00148 0.00493 0.00345 1.98944 A21 1.94585 -0.00038 0.00131 -0.00508 -0.00376 1.94208 A22 1.89353 0.00003 -0.00015 0.00096 0.00082 1.89435 A23 1.86349 0.00042 0.00036 -0.00087 -0.00049 1.86300 A24 1.91297 -0.00021 -0.00007 -0.00019 -0.00027 1.91270 A25 1.90138 0.00013 -0.00008 -0.00035 -0.00044 1.90095 A26 1.90430 -0.00002 0.00028 -0.00007 0.00021 1.90450 A27 1.93345 0.00004 -0.00018 -0.00013 -0.00031 1.93314 A28 1.91463 0.00019 0.00002 0.00052 0.00054 1.91518 A29 1.89677 -0.00013 0.00004 0.00022 0.00026 1.89703 A30 1.97991 -0.00072 0.00045 -0.00234 -0.00189 1.97802 A31 1.87670 0.00047 -0.00008 0.00149 0.00141 1.87811 A32 1.89181 0.00024 0.00024 -0.00154 -0.00131 1.89050 A33 1.91081 0.00026 -0.00054 0.00316 0.00262 1.91343 A34 1.92516 -0.00007 -0.00002 -0.00125 -0.00127 1.92389 A35 1.87607 -0.00014 -0.00006 0.00066 0.00061 1.87667 A36 1.95281 -0.00137 -0.00061 -0.00212 -0.00274 1.95007 A37 1.89336 0.00031 0.00030 -0.00033 -0.00003 1.89333 A38 1.91707 0.00024 0.00013 -0.00273 -0.00260 1.91447 A39 1.89503 0.00051 0.00051 0.00464 0.00516 1.90019 A40 1.91032 0.00049 -0.00042 -0.00064 -0.00107 1.90925 A41 1.89417 -0.00015 0.00012 0.00138 0.00150 1.89566 A42 1.91634 0.00028 -0.00013 0.00234 0.00267 1.91901 A43 1.81853 -0.00078 0.00002 -0.01500 -0.01604 1.80249 A44 1.95643 -0.00032 -0.00091 0.00213 0.00135 1.95778 A45 2.01389 0.00040 -0.00002 0.00234 0.00331 2.01719 A46 1.85938 0.00021 0.00085 0.00213 0.00279 1.86217 A47 1.90169 0.00018 0.00009 0.00614 0.00583 1.90752 A48 1.90465 0.00040 -0.00023 -0.00437 -0.00368 1.90098 A49 1.87060 -0.00061 -0.00046 -0.00154 -0.00484 1.86576 A50 1.90238 -0.00014 -0.00016 -0.00273 -0.00205 1.90033 A51 2.00073 -0.00010 0.00042 0.00126 0.00299 2.00372 A52 1.92614 -0.00037 -0.00048 -0.00100 -0.00217 1.92396 A53 1.85646 0.00082 0.00090 0.00839 0.00965 1.86611 A54 1.99576 -0.00036 -0.00061 0.01056 0.01113 2.00689 A55 1.95807 0.00023 0.00030 0.00641 0.00803 1.96610 A56 1.96367 -0.00032 -0.00119 0.00274 0.00088 1.96456 A57 1.76999 0.00074 0.00076 -0.01580 -0.01825 1.75174 A58 1.87701 -0.00003 0.00054 -0.00725 -0.00608 1.87093 A59 1.88656 -0.00016 0.00041 0.00100 0.00188 1.88844 A60 1.95850 -0.00032 -0.00027 -0.00683 -0.00606 1.95245 A61 1.90995 -0.00031 0.00072 -0.01455 -0.01293 1.89702 A62 1.93937 -0.00005 -0.00078 0.00654 0.00495 1.94432 A63 1.79190 0.00041 0.00035 -0.01273 -0.01677 1.77514 A64 1.93961 0.00001 0.00006 0.01161 0.01286 1.95247 A65 1.91895 0.00028 0.00000 0.01457 0.01617 1.93512 A66 2.09303 -0.00024 -0.00051 0.00097 0.00038 2.09340 A67 1.99788 0.00101 0.00122 -0.00359 -0.00244 1.99544 A68 2.19120 -0.00069 -0.00069 0.00336 0.00259 2.19379 A69 2.07488 0.00009 0.00018 0.00005 0.00023 2.07511 A70 2.13120 0.00000 0.00003 0.00088 0.00091 2.13211 A71 2.07711 -0.00009 -0.00021 -0.00093 -0.00114 2.07597 A72 2.24532 0.00074 0.00044 0.00285 0.00330 2.24862 A73 1.82633 0.00112 0.00023 -0.00010 0.00012 1.82644 A74 2.21136 -0.00185 -0.00067 -0.00274 -0.00341 2.20795 A75 2.30763 -0.00006 0.00002 -0.00296 -0.00294 2.30469 A76 1.95118 -0.00088 -0.00031 0.00044 0.00012 1.95130 A77 2.02437 0.00094 0.00030 0.00253 0.00283 2.02720 A78 1.99786 -0.00056 -0.00046 0.00019 -0.00029 1.99757 A79 2.09258 0.00096 0.00117 0.00091 0.00209 2.09467 A80 2.19272 -0.00040 -0.00071 -0.00111 -0.00181 2.19091 A81 2.26015 -0.00266 -0.00106 -0.00020 -0.00131 2.25885 A82 2.00626 0.00137 0.00056 0.00155 0.00204 2.00829 A83 2.01647 0.00132 0.00052 -0.00093 -0.00048 2.01599 D1 3.01966 0.00002 0.00077 -0.00119 -0.00042 3.01924 D2 -1.14543 0.00003 0.00045 -0.00169 -0.00124 -1.14667 D3 0.92283 -0.00007 0.00061 -0.00167 -0.00106 0.92178 D4 2.84658 0.00023 0.01327 0.11160 0.12487 2.97145 D5 0.75647 0.00024 0.01282 0.10736 0.12018 0.87665 D6 -1.31132 0.00010 0.01242 0.10746 0.11989 -1.19143 D7 1.38533 -0.00019 -0.00748 0.09551 0.08924 1.47456 D8 -2.89455 0.00067 -0.00671 0.08663 0.07873 -2.81582 D9 -0.76271 0.00040 -0.00682 0.09476 0.08793 -0.67478 D10 -1.24947 0.00007 0.00442 -0.05503 -0.05244 -1.30191 D11 3.05656 -0.00008 0.00369 -0.02705 -0.02143 3.03513 D12 0.93414 -0.00019 0.00373 -0.03984 -0.03622 0.89792 D13 -3.07599 0.00140 -0.00367 0.03781 0.03414 -3.04184 D14 0.11272 -0.00023 -0.00077 0.02153 0.02076 0.13348 D15 -2.88336 0.00033 0.00013 0.02803 0.02886 -2.85450 D16 -0.71689 0.00049 0.00005 0.02302 0.02460 -0.69229 D17 1.33681 0.00009 -0.00029 0.02252 0.02276 1.35957 D18 2.60298 -0.00043 0.00385 -0.12170 -0.11798 2.48500 D19 0.42691 -0.00016 0.00377 -0.11958 -0.11633 0.31058 D20 -1.57554 -0.00072 0.00304 -0.12722 -0.12406 -1.69960 D21 1.06508 0.00025 -0.00064 0.01516 0.01453 1.07961 D22 -3.10830 -0.00002 0.00093 0.00879 0.00973 -3.09858 D23 -1.05051 0.00004 0.00067 0.00769 0.00837 -1.04214 D24 3.13078 0.00026 -0.00191 0.02664 0.02473 -3.12768 D25 -1.04261 -0.00001 -0.00034 0.02027 0.01992 -1.02268 D26 1.01519 0.00004 -0.00060 0.01917 0.01857 1.03375 D27 -0.04573 0.00004 0.00417 -0.02572 -0.02154 -0.06727 D28 3.09660 0.00017 0.00395 -0.02330 -0.01936 3.07724 D29 -3.13024 0.00034 0.00326 -0.00100 0.00226 -3.12798 D30 0.01209 0.00048 0.00303 0.00141 0.00444 0.01653 D31 1.20610 0.00000 -0.00294 0.04924 0.04605 1.25216 D32 -0.84190 0.00053 -0.00287 0.06529 0.06257 -0.77932 D33 -2.95488 -0.00010 -0.00360 0.05443 0.05093 -2.90395 D34 -1.83679 0.00020 -0.00530 0.06635 0.06079 -1.77600 D35 2.39839 0.00073 -0.00522 0.08240 0.07731 2.47570 D36 0.28541 0.00010 -0.00596 0.07153 0.06567 0.35107 D37 0.08992 0.00016 -0.00060 0.02138 0.02081 0.11073 D38 -3.07108 0.00018 -0.00058 0.02178 0.02124 -3.04985 D39 -3.13500 -0.00004 0.00139 0.00644 0.00782 -3.12717 D40 -0.01282 -0.00002 0.00140 0.00685 0.00825 -0.00457 D41 3.07141 0.00020 -0.00045 -0.02128 -0.02170 3.04970 D42 -0.06368 -0.00022 0.00121 -0.02090 -0.01967 -0.08334 D43 0.00955 0.00034 -0.00235 -0.00789 -0.01025 -0.00070 D44 -3.12553 -0.00008 -0.00068 -0.00751 -0.00821 -3.13374 D45 3.13758 0.00030 -0.00100 -0.00261 -0.00361 3.13398 D46 -0.00718 0.00050 -0.00116 -0.00031 -0.00147 -0.00865 D47 -0.00163 -0.00050 0.00216 0.00509 0.00726 0.00563 D48 3.13303 -0.00005 0.00041 0.00469 0.00511 3.13813 D49 -3.14010 0.00030 -0.00063 0.00552 0.00488 -3.13522 D50 0.00078 0.00017 -0.00041 0.00318 0.00277 0.00355 D51 0.00696 -0.00061 0.00077 -0.00625 -0.00548 0.00148 D52 3.12063 0.00096 -0.00174 0.01279 0.01105 3.13168 D53 3.13255 -0.00016 0.00056 0.00030 0.00086 3.13341 D54 0.01439 -0.00023 0.00052 -0.00023 0.00029 0.01468 D55 -0.01381 0.00060 -0.00078 0.00456 0.00378 -0.01003 D56 -3.12734 -0.00097 0.00174 -0.01460 -0.01285 -3.14019 D57 -3.01491 -0.00041 0.00220 -0.04796 -0.04577 -3.06068 D58 -0.89946 -0.00021 0.00174 -0.04442 -0.04268 -0.94214 D59 1.12379 -0.00001 0.00175 -0.04365 -0.04191 1.08188 D60 1.20342 -0.00022 0.00127 -0.04205 -0.04078 1.16264 D61 -2.96431 -0.00002 0.00082 -0.03851 -0.03769 -3.00200 D62 -0.94107 0.00018 0.00083 -0.03775 -0.03692 -0.97799 D63 -0.84383 -0.00053 0.00014 -0.03864 -0.03850 -0.88233 D64 1.27163 -0.00033 -0.00032 -0.03510 -0.03541 1.23621 D65 -2.98832 -0.00013 -0.00031 -0.03433 -0.03464 -3.02296 D66 1.22852 0.00071 -0.00357 0.03044 0.02687 1.25540 D67 -1.86288 -0.00105 -0.00051 0.01319 0.01267 -1.85021 D68 -2.97264 0.00109 -0.00296 0.02971 0.02676 -2.94588 D69 0.21914 -0.00067 0.00010 0.01245 0.01256 0.23170 D70 -0.90730 0.00118 -0.00215 0.02752 0.02536 -0.88193 D71 2.28449 -0.00058 0.00091 0.01026 0.01116 2.29565 D72 2.98714 0.00030 0.00135 0.01817 0.01952 3.00666 D73 0.89095 -0.00000 0.00154 0.01558 0.01713 0.90808 D74 -1.17005 0.00005 0.00195 0.01360 0.01556 -1.15449 D75 0.88848 0.00026 0.00161 0.01881 0.02043 0.90890 D76 -1.20772 -0.00005 0.00181 0.01623 0.01804 -1.18968 D77 3.01447 0.00001 0.00222 0.01424 0.01646 3.03093 D78 -1.20553 0.00027 0.00166 0.01828 0.01995 -1.18558 D79 2.98146 -0.00003 0.00186 0.01570 0.01755 2.99902 D80 0.92046 0.00002 0.00227 0.01371 0.01598 0.93645 D81 1.10082 0.00004 -0.00614 -0.07618 -0.08121 1.01961 D82 -3.08458 -0.00052 -0.00662 -0.08052 -0.08814 3.11046 D83 -0.98924 0.00019 -0.00552 -0.06948 -0.07510 -1.06434 D84 -3.09323 -0.00008 -0.00582 -0.07486 -0.07957 3.11038 D85 -0.99545 -0.00065 -0.00630 -0.07920 -0.08650 -1.08195 D86 1.09990 0.00007 -0.00520 -0.06815 -0.07346 1.02644 D87 -1.02835 0.00032 -0.00562 -0.07085 -0.07537 -1.10371 D88 1.06944 -0.00024 -0.00610 -0.07519 -0.08229 0.98714 D89 -3.11840 0.00047 -0.00499 -0.06415 -0.06925 3.09553 D90 2.81954 0.00015 -0.00324 0.08741 0.08359 2.90313 D91 0.70860 -0.00043 -0.00378 0.08457 0.08020 0.78881 D92 -1.26945 -0.00056 -0.00480 0.09285 0.08792 -1.18153 D93 -1.36145 0.00019 -0.00340 0.08118 0.07762 -1.28382 D94 2.81080 -0.00039 -0.00393 0.07834 0.07423 2.88504 D95 0.83275 -0.00052 -0.00496 0.08662 0.08195 0.91470 D96 0.72846 0.00085 -0.00224 0.09005 0.08786 0.81632 D97 -1.38248 0.00027 -0.00277 0.08720 0.08447 -1.29801 D98 2.92266 0.00015 -0.00380 0.09549 0.09219 3.01485 D99 -2.01635 0.00031 -0.00680 0.19459 0.18796 -1.82839 D100 0.03258 0.00003 -0.00586 0.16697 0.16077 0.19335 D101 2.08336 0.00060 -0.00564 0.18219 0.17606 2.25942 D102 2.15028 0.00031 -0.00644 0.20046 0.19423 2.34451 D103 -2.08398 0.00004 -0.00551 0.17284 0.16704 -1.91694 D104 -0.03320 0.00060 -0.00528 0.18805 0.18234 0.14913 D105 0.01665 0.00025 -0.00676 0.19482 0.18798 0.20463 D106 2.06558 -0.00002 -0.00583 0.16721 0.16079 2.22637 D107 -2.16682 0.00055 -0.00560 0.18242 0.17608 -1.99074 D108 -0.48275 -0.00055 0.00583 -0.17561 -0.16981 -0.65256 D109 -2.56587 -0.00026 0.00559 -0.15433 -0.14864 -2.71452 D110 1.65193 -0.00062 0.00533 -0.16753 -0.16172 1.49021 D111 1.65443 -0.00040 0.00573 -0.16952 -0.16381 1.49062 D112 -0.42869 -0.00012 0.00549 -0.14824 -0.14265 -0.57134 D113 -2.49407 -0.00048 0.00523 -0.16145 -0.15572 -2.64979 D114 -2.65790 -0.00018 0.00686 -0.18417 -0.17783 -2.83572 D115 1.54217 0.00011 0.00661 -0.16289 -0.15666 1.38550 D116 -0.52322 -0.00025 0.00635 -0.17609 -0.16974 -0.69295 D117 -0.00391 0.00020 0.00028 0.00031 0.00058 -0.00332 D118 3.14096 -0.00001 0.00045 -0.00207 -0.00162 3.13934 D119 3.13842 0.00033 0.00005 0.00272 0.00277 3.14119 D120 0.00011 0.00012 0.00022 0.00034 0.00056 0.00067 D121 0.01284 -0.00030 -0.00020 -0.00429 -0.00448 0.00836 D122 -3.13136 -0.00013 -0.00033 -0.00240 -0.00273 -3.13409 D123 3.13552 -0.00024 -0.00016 -0.00382 -0.00398 3.13155 D124 -0.00868 -0.00008 -0.00030 -0.00192 -0.00222 -0.01090 Item Value Threshold Converged? Maximum Force 0.004804 0.002500 NO RMS Force 0.000836 0.001667 YES Maximum Displacement 0.972240 0.010000 NO RMS Displacement 0.262576 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.283773 0.000000 3 O 5.169428 2.671187 0.000000 4 O 6.089811 11.233421 10.323793 0.000000 5 O 3.075257 3.603862 3.294868 8.812662 0.000000 6 O 4.688887 9.588251 9.044141 2.233413 7.102069 7 N 5.187984 11.286431 10.139612 2.989503 8.187272 8 N 8.549572 7.057266 8.923012 12.673963 6.546905 9 N 5.231304 3.160085 4.370597 10.626999 2.341701 10 N 6.882539 5.066374 6.492040 12.121727 4.338838 11 N 7.348609 5.950133 7.847503 10.969146 5.573621 12 N 5.509293 3.877479 5.528318 9.687772 3.492849 13 C 4.172616 10.062777 8.908605 2.458673 7.166432 14 C 1.841360 7.529250 6.390438 4.294838 4.713534 15 C 2.760674 8.857865 7.756396 3.775779 5.760762 16 C 1.841796 4.777816 3.692264 6.811410 2.406948 17 C 4.477748 2.486206 2.985849 10.066333 1.415783 18 C 2.788402 3.664078 2.473343 8.316944 1.437556 19 C 4.904377 1.406673 2.400912 9.944025 2.319061 20 C 4.243061 2.451755 1.415321 9.242769 2.416230 21 C 4.836469 10.159358 9.310917 1.376913 7.560614 22 C 7.431598 5.879495 7.722348 11.628814 5.375616 23 C 5.608838 3.764717 5.359841 10.418303 3.148428 24 C 6.605019 4.855040 6.524735 11.387466 4.230701 25 C 6.104448 4.143743 5.277451 11.664421 3.331915 26 C 6.448273 5.047433 6.848877 10.034603 4.736700 27 H 6.781454 0.969212 3.631200 11.578524 4.036540 28 H 5.167809 3.577429 0.968924 10.078491 3.848101 29 H 6.278644 11.621419 10.500275 0.976467 9.134635 30 H 5.209021 11.446520 10.134855 3.892381 8.231790 31 H 6.104137 12.115507 10.946843 2.695602 9.113148 32 H 9.180738 7.834195 9.761529 12.908569 7.354359 33 H 8.831142 7.298171 9.073044 13.256569 6.724727 34 H 4.397154 10.128222 8.745659 2.633525 7.397497 35 H 2.430489 7.729920 6.285149 4.360452 5.168708 36 H 2.429906 7.344180 6.517451 4.004019 4.831172 37 H 2.864363 9.141333 7.836198 4.580925 5.876336 38 H 3.000266 8.910164 8.101525 4.058731 5.729466 39 H 2.424143 5.215320 3.732117 6.612729 3.350830 40 H 2.439694 4.637782 4.132395 6.630436 2.678204 41 H 5.036614 2.670300 2.765749 10.848308 2.095685 42 H 2.991240 4.249639 2.441808 8.687812 2.073680 43 H 4.809745 2.088637 3.315177 9.380963 2.587010 44 H 4.467123 2.938419 2.084978 8.789986 3.233728 45 H 6.324696 4.402546 5.152506 12.140019 3.573952 46 H 6.724830 5.531742 7.293794 9.661795 5.355277 6 7 8 9 10 6 O 0.000000 7 N 3.295267 0.000000 8 N 10.456609 12.177401 0.000000 9 N 8.687258 10.084360 4.627761 0.000000 10 N 10.055424 11.322381 3.063919 2.265964 0.000000 11 N 8.766225 10.919230 2.324763 4.047622 3.719099 12 N 7.613487 9.712315 4.176594 2.465593 3.598790 13 C 2.450198 1.469020 11.542668 9.140198 10.581976 14 C 3.179829 3.828208 9.767645 6.792881 8.464653 15 C 2.852959 2.446576 10.259069 7.728230 9.132405 16 C 5.409814 6.600297 8.371850 4.567611 6.608749 17 C 8.305067 9.579868 6.045265 1.443698 3.635376 18 C 6.861580 7.901358 7.876379 3.572904 5.705154 19 C 8.271256 9.899304 6.739496 2.525145 4.735227 20 C 7.824266 9.197936 8.095324 3.708327 5.962093 21 C 1.200739 2.426640 11.415660 9.351753 10.795156 22 C 9.430607 11.263811 1.353962 3.529257 2.558067 23 C 8.352232 10.086615 3.648537 1.392537 2.306947 24 C 9.258490 10.867982 2.420351 2.208143 1.388575 25 C 9.704207 10.853330 4.273722 1.388593 1.305845 26 C 7.882694 10.171415 3.538379 3.563790 4.024543 27 H 9.826375 11.696519 6.408135 3.065134 4.712186 28 H 8.987029 9.920155 9.798555 5.231442 7.366612 29 H 3.025337 2.792100 13.342656 11.073458 12.616399 30 H 4.193380 1.017939 12.454531 10.193864 11.406543 31 H 3.632209 1.017604 13.058952 11.020249 12.286245 32 H 10.676540 12.517815 1.011323 5.523465 4.070920 33 H 11.058279 12.565904 1.010916 4.732990 2.784694 34 H 3.170383 2.172239 12.250292 9.506265 11.102954 35 H 3.756022 4.103144 10.657472 7.373935 9.187365 36 H 2.575898 4.208625 9.448595 6.720063 8.410351 37 H 3.912957 2.612186 10.593334 7.909797 9.248264 38 H 2.669475 2.685869 9.550282 7.465650 8.668196 39 H 5.528243 6.610685 9.420551 5.509172 7.619991 40 H 5.040125 6.765975 7.884304 4.448573 6.463834 41 H 9.176430 10.200402 6.606053 2.051460 3.866798 42 H 7.405308 8.015463 8.595529 4.179288 6.181733 43 H 7.618650 9.541230 6.356683 2.704777 4.817597 44 H 7.480710 9.081792 8.665530 4.534712 6.797226 45 H 10.273074 11.160666 5.192326 2.148552 2.129047 46 H 7.542526 10.099787 4.380470 4.489398 5.115851 11 12 13 14 15 11 N 0.000000 12 N 2.420831 0.000000 13 C 10.118510 8.703817 0.000000 14 C 8.309160 6.556806 2.558365 0.000000 15 C 8.959168 7.498741 1.531997 1.530147 0.000000 16 C 6.928217 4.723448 5.355870 2.799384 4.191342 17 C 5.208476 3.148601 8.532883 6.053237 7.151108 18 C 6.687923 4.407495 6.741372 4.195680 5.467263 19 C 5.487315 3.173027 8.698845 6.169927 7.468633 20 C 6.789164 4.395851 7.938809 5.390516 6.786882 21 C 9.791198 8.504571 1.547190 3.119502 2.541805 22 C 1.345595 2.823308 10.521237 8.629879 9.241700 23 C 2.679191 1.340915 9.159104 6.949898 7.822318 24 C 2.374740 2.445424 10.071545 7.996880 8.702774 25 C 4.433478 3.530183 10.033277 7.776776 8.562388 26 C 1.340803 1.336615 9.245736 7.324823 8.123197 27 H 5.296001 3.445389 10.494601 8.003436 9.287581 28 H 8.663098 6.301626 8.672131 6.231275 7.610710 29 H 11.690532 10.308172 2.401221 4.469079 3.877450 30 H 11.326253 10.063968 2.052471 4.063932 2.661487 31 H 11.735434 10.547383 2.077434 4.615492 3.355188 32 H 2.514375 4.731578 11.921293 10.274331 10.707763 33 H 3.244578 4.786726 11.974895 10.171539 10.631501 34 H 10.773526 9.173496 1.110801 2.721942 2.159395 35 H 9.162529 7.255239 2.763874 1.098050 2.176742 36 H 7.801004 6.098293 2.868777 1.093216 2.160087 37 H 9.481989 8.003175 2.138225 2.162784 1.098545 38 H 8.310032 7.092202 2.143772 2.166631 1.093501 39 H 7.906379 5.645122 5.281155 2.845752 4.332449 40 H 6.225003 4.045386 5.485140 3.036113 4.415493 41 H 6.061048 4.153979 9.185697 6.703842 7.778905 42 H 7.601815 5.387478 6.924019 4.468385 5.643209 43 H 4.801559 2.410542 8.326213 5.877479 7.161284 44 H 7.120480 4.702990 7.736371 5.259201 6.743680 45 H 5.516105 4.518253 10.365822 8.090733 8.866221 46 H 2.056966 2.058238 9.137798 7.345038 8.154934 16 17 18 19 20 16 C 0.000000 17 C 3.537454 0.000000 18 C 1.519891 2.300436 0.000000 19 C 3.453144 1.540189 2.409498 0.000000 20 C 2.602115 2.364482 1.568610 1.538160 0.000000 21 C 5.694276 8.838378 7.172534 8.828724 8.198092 22 C 7.115231 4.887631 6.647650 5.477129 6.822802 23 C 4.987886 2.561924 4.343026 3.145106 4.450197 24 C 6.226566 3.627402 5.550060 4.421819 5.742474 25 C 5.703296 2.513023 4.629753 3.761868 4.866140 26 C 5.829747 4.445898 5.678995 4.475844 5.698725 27 H 5.342206 2.838958 4.332500 1.931305 3.254671 28 H 3.724484 3.808044 2.746599 3.243147 1.947160 29 H 7.065924 10.425887 8.550603 10.330189 9.511642 30 H 6.739152 9.644390 7.935524 10.062397 9.299549 31 H 7.414011 10.496954 8.764379 10.740765 10.003322 32 H 9.032641 6.912481 8.651726 7.511246 8.865942 33 H 8.723136 6.173773 8.104823 7.027553 8.365501 34 H 5.383138 8.747554 6.766841 8.808004 7.880567 35 H 3.000234 6.460726 4.366504 6.438580 5.431626 36 H 2.878120 6.069340 4.366584 6.007060 5.366314 37 H 4.501908 7.291714 5.593805 7.761869 7.014313 38 H 4.490967 7.088579 5.696543 7.505820 7.038698 39 H 1.096999 4.351034 2.142922 4.029499 2.851645 40 H 1.095522 3.627238 2.148474 3.316294 2.816717 41 H 4.170474 1.100599 2.729762 2.168784 2.697519 42 H 2.162574 2.861655 1.100046 3.186324 2.162182 43 H 3.368987 2.137992 2.772756 1.095836 2.149352 44 H 2.646203 3.311338 2.225674 2.186195 1.099319 45 H 5.975199 2.772971 4.749513 4.115071 5.011080 46 H 6.041797 5.178453 6.108254 4.958681 6.060532 21 22 23 24 25 21 C 0.000000 22 C 10.378943 0.000000 23 C 9.162197 2.383608 0.000000 24 C 10.099052 1.411030 1.397363 0.000000 25 C 10.347659 3.512706 2.214161 2.117625 0.000000 26 C 8.886712 2.301316 2.207767 2.656054 4.351933 27 H 10.492559 5.261204 3.379037 4.368660 3.999021 28 H 9.138366 8.582331 6.203922 7.395355 6.137810 29 H 1.939438 12.286614 10.972054 11.960387 12.088831 30 H 3.329669 11.561601 10.318629 11.072195 10.883833 31 H 2.634441 12.141767 10.987125 11.789168 11.824333 32 H 11.689348 2.046510 4.429677 3.325460 5.263056 33 H 11.963177 2.058256 4.008686 2.634896 4.083554 34 H 2.148908 11.170064 9.631148 10.631357 10.446412 35 H 3.434545 9.479433 7.648795 8.769818 8.391536 36 H 2.845064 8.277925 6.685494 7.774999 7.807858 37 H 3.471132 9.621846 8.159015 8.978653 8.621727 38 H 2.724514 8.604052 7.416518 8.182918 8.239736 39 H 5.644865 8.144135 5.974622 7.252250 6.656105 40 H 5.527326 6.589146 4.573658 5.862787 5.702764 41 H 9.623295 5.567160 3.384669 4.210901 2.587152 42 H 7.563472 7.431982 5.148051 6.242425 5.012746 43 H 8.283302 5.030142 2.816538 4.192776 4.071324 44 H 7.851999 7.346330 5.042245 6.404180 5.788138 45 H 10.820012 4.551770 3.243280 3.179479 1.085990 46 H 8.604331 3.265687 3.200636 3.747745 5.392368 26 27 28 29 30 26 C 0.000000 27 H 4.469451 0.000000 28 H 7.617094 4.536543 0.000000 29 H 10.741005 12.033669 10.176826 0.000000 30 H 10.603904 11.908718 9.879226 3.540569 0.000000 31 H 10.968193 12.526402 10.686000 2.329766 1.637249 32 H 3.846977 7.140643 10.627136 13.624870 12.852754 33 H 4.355397 6.696219 9.958170 13.881724 12.769059 34 H 9.818931 10.638290 8.394753 2.257561 2.471127 35 H 8.110589 8.299231 5.964446 4.350017 4.246189 36 H 6.759023 7.728252 6.433126 4.388454 4.666975 37 H 8.705481 9.630325 7.649210 4.499392 2.387106 38 H 7.578578 9.239577 8.080048 4.352048 3.029839 39 H 6.750002 5.874434 3.495150 6.768386 6.734230 40 H 5.048576 5.044699 4.300816 7.024069 7.056941 41 H 5.415638 3.163472 3.593575 11.138076 10.170343 42 H 6.668717 5.019989 2.484591 8.807005 7.913821 43 H 3.653064 2.212237 4.040302 9.851167 9.808152 44 H 5.916074 3.652717 2.280537 9.074456 9.266735 45 H 5.417298 4.427977 5.969315 12.490900 11.096870 46 H 1.092072 4.961717 7.997717 10.422208 10.624393 31 32 33 34 35 31 H 0.000000 32 H 13.362564 0.000000 33 H 13.479432 1.755048 0.000000 34 H 2.498372 12.676005 12.672229 0.000000 35 H 4.764022 11.198623 11.047524 2.464178 0.000000 36 H 4.895808 9.883486 9.949512 3.136672 1.780517 37 H 3.567996 11.103104 10.869886 2.529520 2.563492 38 H 3.620873 9.940218 9.940059 3.053795 3.078894 39 H 7.338553 10.074567 9.782423 5.086378 2.633875 40 H 7.539278 8.465096 8.346935 5.621565 3.406855 41 H 11.132755 7.535163 6.584998 9.334896 7.015151 42 H 8.887399 9.420867 8.720684 6.854050 4.486229 43 H 10.351426 7.027392 6.790336 8.509293 6.244962 44 H 9.812677 9.360496 9.037007 7.607800 5.197103 45 H 12.148050 6.197906 4.858551 10.715100 8.623586 46 H 10.827000 4.495720 5.276346 9.706943 8.112173 36 37 38 39 40 36 H 0.000000 37 H 3.063093 0.000000 38 H 2.458975 1.768053 0.000000 39 H 2.978460 4.630985 4.859395 0.000000 40 H 2.707319 4.947510 4.548209 1.780662 0.000000 41 H 6.852148 7.788281 7.788850 4.858257 4.470842 42 H 4.873266 5.566542 5.991192 2.473681 3.064364 43 H 5.536890 7.595088 7.110994 4.016640 2.890210 44 H 5.090092 7.095997 7.058327 2.604303 2.641977 45 H 8.251465 8.801838 8.627543 6.856563 6.159725 46 H 6.640966 8.852011 7.614030 6.871909 5.125270 41 42 43 44 45 41 H 0.000000 42 H 2.891016 0.000000 43 H 3.048859 3.761193 0.000000 44 H 3.767728 2.881982 2.378237 0.000000 45 H 2.403519 4.897095 4.656967 6.031810 0.000000 46 H 6.201466 7.159061 3.990731 6.083601 6.441390 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.045120 0.824994 -1.084741 2 8 0 -3.372346 2.718452 1.474883 3 8 0 -1.496535 4.286191 0.398425 4 8 0 7.127062 -1.275153 1.532327 5 8 0 -0.985781 1.258555 -0.796862 6 8 0 5.008558 -1.935197 1.278528 7 7 0 6.765912 -1.297854 -1.435194 8 7 0 -5.114929 -3.815680 -0.543417 9 7 0 -3.146582 0.371729 -0.629413 10 7 0 -4.550159 -1.040106 -1.711674 11 7 0 -3.662806 -3.216783 1.170405 12 7 0 -2.555279 -1.067128 1.283490 13 6 0 5.948500 -0.524639 -0.490738 14 6 0 3.631124 0.519734 -0.200424 15 6 0 4.534096 -0.369000 -1.058411 16 6 0 1.133422 1.698549 0.256125 17 6 0 -2.328641 1.548455 -0.454627 18 6 0 -0.165733 2.304461 -0.248982 19 6 0 -2.220081 2.074364 0.988916 20 6 0 -1.023118 3.029789 0.846156 21 6 0 5.934601 -1.305976 0.844595 22 6 0 -4.287349 -2.904287 0.020222 23 6 0 -3.185455 -0.793614 0.131917 24 6 0 -4.061234 -1.636771 -0.557081 25 6 0 -3.988439 0.138747 -1.708851 26 6 0 -2.853757 -2.296536 1.714775 27 1 0 -3.965760 2.031236 1.813951 28 1 0 -0.752498 4.906823 0.404638 29 1 0 7.742934 -0.653066 1.099663 30 1 0 6.837613 -0.799783 -2.320058 31 1 0 7.714055 -1.438540 -1.093509 32 1 0 -5.200077 -4.730547 -0.120873 33 1 0 -5.585837 -3.607782 -1.413460 34 1 0 6.352057 0.485602 -0.266163 35 1 0 4.115390 1.483583 0.004993 36 1 0 3.421004 0.023461 0.750725 37 1 0 4.625560 0.060575 -2.065338 38 1 0 4.094618 -1.364730 -1.163884 39 1 0 1.771915 2.501466 0.644788 40 1 0 0.916035 0.999257 1.070927 41 1 0 -2.760765 2.331922 -1.095538 42 1 0 0.040422 3.044534 -1.036315 43 1 0 -1.912305 1.231815 1.618393 44 1 0 -0.479634 3.121643 1.797308 45 1 0 -4.126494 0.905426 -2.465500 46 1 0 -2.378536 -2.594494 2.651795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2499324 0.0795285 0.0673597 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2490.0561167457 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31591800 A.U. after 15 cycles Convg = 0.7892D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007236806 RMS 0.000904564 Step number 7 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 8.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00092 0.00231 0.00236 0.00263 0.00289 Eigenvalues --- 0.00347 0.00740 0.00967 0.01073 0.01312 Eigenvalues --- 0.01330 0.01368 0.01828 0.02087 0.02127 Eigenvalues --- 0.02173 0.02221 0.02256 0.02315 0.02363 Eigenvalues --- 0.02373 0.02458 0.02798 0.02889 0.03018 Eigenvalues --- 0.03311 0.03752 0.03805 0.04038 0.04152 Eigenvalues --- 0.04264 0.04731 0.04751 0.04928 0.04968 Eigenvalues --- 0.05055 0.05159 0.05290 0.05353 0.05593 Eigenvalues --- 0.05650 0.05664 0.05763 0.05938 0.06717 Eigenvalues --- 0.06778 0.07724 0.08355 0.08475 0.09638 Eigenvalues --- 0.11057 0.11191 0.12243 0.12917 0.13627 Eigenvalues --- 0.14011 0.15556 0.15705 0.15978 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16017 0.16037 Eigenvalues --- 0.16092 0.16948 0.17209 0.18028 0.18493 Eigenvalues --- 0.20160 0.21974 0.22041 0.22338 0.23414 Eigenvalues --- 0.23823 0.24429 0.24808 0.24962 0.24998 Eigenvalues --- 0.25007 0.25204 0.25414 0.25581 0.25615 Eigenvalues --- 0.25947 0.26322 0.27095 0.27475 0.27664 Eigenvalues --- 0.27871 0.28373 0.33879 0.34037 0.34254 Eigenvalues --- 0.34306 0.34327 0.34397 0.34479 0.34504 Eigenvalues --- 0.34576 0.34600 0.34794 0.35392 0.36533 Eigenvalues --- 0.38599 0.39023 0.39841 0.40123 0.41137 Eigenvalues --- 0.41465 0.43074 0.43960 0.43980 0.44150 Eigenvalues --- 0.44555 0.49077 0.50316 0.50903 0.51242 Eigenvalues --- 0.51316 0.51592 0.52948 0.53801 0.55826 Eigenvalues --- 0.55891 0.61034 0.62827 0.64587 0.73337 Eigenvalues --- 0.83640 0.976101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.614 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.21572 -0.21572 Cosine: 0.614 > 0.500 Length: 1.637 GDIIS step was calculated using 2 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.12364168 RMS(Int)= 0.00551346 Iteration 2 RMS(Cart)= 0.01453142 RMS(Int)= 0.00100112 Iteration 3 RMS(Cart)= 0.00008954 RMS(Int)= 0.00099986 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00099986 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47967 -0.00124 0.00012 -0.00518 -0.00505 3.47461 R2 3.48049 -0.00171 0.00057 -0.00530 -0.00473 3.47576 R3 2.65823 -0.00015 -0.00044 -0.00041 -0.00084 2.65738 R4 1.83155 0.00029 -0.00011 0.00031 0.00019 1.83174 R5 2.67457 0.00110 0.00037 0.00549 0.00586 2.68043 R6 1.83100 0.00029 -0.00005 0.00051 0.00046 1.83146 R7 2.60199 -0.00724 0.00282 -0.00321 -0.00039 2.60160 R8 1.84526 -0.00452 -0.00013 -0.00810 -0.00823 1.83702 R9 2.67544 0.00120 0.00095 0.01047 0.01294 2.68838 R10 2.71659 0.00120 0.00139 0.00840 0.00928 2.72587 R11 2.26907 0.00076 -0.00021 0.00230 0.00209 2.27116 R12 2.77605 0.00016 -0.00137 -0.00186 -0.00323 2.77281 R13 1.92363 0.00016 -0.00019 -0.00015 -0.00035 1.92328 R14 1.92299 0.00020 -0.00023 -0.00011 -0.00034 1.92266 R15 2.55862 -0.00156 -0.00031 -0.00392 -0.00423 2.55439 R16 1.91112 -0.00281 -0.00031 -0.00631 -0.00662 1.90450 R17 1.91035 -0.00283 -0.00028 -0.00619 -0.00647 1.90388 R18 2.72819 -0.00050 -0.00029 -0.00318 -0.00347 2.72472 R19 2.63151 -0.00241 -0.00028 -0.00753 -0.00779 2.62372 R20 2.62406 -0.00164 -0.00021 -0.00431 -0.00452 2.61954 R21 2.62403 -0.00226 0.00003 -0.00499 -0.00497 2.61906 R22 2.46769 0.00109 0.00041 0.00465 0.00506 2.47274 R23 2.54281 0.00086 0.00021 0.00156 0.00176 2.54457 R24 2.53375 0.00033 -0.00005 0.00108 0.00103 2.53478 R25 2.53396 0.00106 -0.00005 0.00078 0.00073 2.53470 R26 2.52584 0.00119 0.00009 0.00198 0.00207 2.52791 R27 2.89505 0.00064 -0.00023 0.00160 0.00138 2.89643 R28 2.92377 -0.00351 0.00030 -0.01102 -0.01072 2.91305 R29 2.09911 -0.00038 0.00010 -0.00081 -0.00071 2.09840 R30 2.89156 0.00051 -0.00029 0.00113 0.00085 2.89241 R31 2.07501 0.00004 -0.00018 -0.00032 -0.00050 2.07452 R32 2.06588 0.00006 0.00014 0.00004 0.00019 2.06606 R33 2.07595 0.00003 -0.00008 -0.00025 -0.00033 2.07562 R34 2.06642 -0.00010 0.00005 0.00007 0.00012 2.06654 R35 2.87218 0.00137 0.00001 0.00571 0.00573 2.87790 R36 2.07303 0.00019 -0.00024 -0.00030 -0.00054 2.07249 R37 2.07024 0.00040 -0.00009 0.00074 0.00065 2.07088 R38 2.91053 0.00041 -0.00133 -0.00199 -0.00166 2.90887 R39 2.07983 -0.00080 -0.00025 -0.00363 -0.00388 2.07595 R40 2.96424 -0.00131 0.00044 -0.00827 -0.00978 2.95446 R41 2.07879 -0.00006 -0.00044 -0.00180 -0.00223 2.07655 R42 2.90670 -0.00110 -0.00291 -0.01795 -0.02148 2.88522 R43 2.07083 -0.00024 0.00018 -0.00003 0.00016 2.07099 R44 2.07741 -0.00038 -0.00012 -0.00174 -0.00186 2.07555 R45 2.66646 0.00000 -0.00024 -0.00083 -0.00108 2.66538 R46 2.64063 -0.00016 0.00003 0.00015 0.00018 2.64082 R47 2.05222 -0.00213 -0.00026 -0.00636 -0.00662 2.04560 R48 2.06372 -0.00245 -0.00023 -0.00741 -0.00764 2.05608 A1 1.72678 -0.00170 0.00016 -0.00533 -0.00517 1.72161 A2 1.87311 -0.00079 0.00028 -0.00460 -0.00432 1.86880 A3 1.88570 -0.00008 0.00095 0.00224 0.00318 1.88889 A4 1.91683 0.00037 0.00021 0.00736 0.00757 1.92440 A5 1.87545 0.00034 0.00200 0.02165 0.01697 1.89242 A6 1.91827 -0.00040 0.00107 0.00076 0.00183 1.92010 A7 1.95557 -0.00047 -0.00029 -0.00636 -0.00665 1.94892 A8 1.86910 0.00028 0.00134 0.00320 0.00454 1.87364 A9 2.07883 0.00015 -0.00001 0.00090 0.00069 2.07952 A10 2.09968 -0.00008 -0.00009 -0.00096 -0.00125 2.09843 A11 2.10181 -0.00010 -0.00021 -0.00206 -0.00247 2.09934 A12 2.25457 -0.00017 0.00132 0.00224 0.00348 2.25805 A13 2.18261 0.00039 -0.00170 -0.00431 -0.00608 2.17653 A14 1.84177 -0.00024 0.00016 0.00063 0.00076 1.84252 A15 1.80766 0.00026 -0.00014 0.00102 0.00085 1.80850 A16 2.05750 0.00094 0.00009 0.00448 0.00456 2.06206 A17 1.93882 0.00212 0.00057 0.01008 0.01066 1.94948 A18 1.90601 0.00006 0.00082 0.00174 0.00256 1.90856 A19 1.86928 -0.00050 -0.00090 -0.00341 -0.00432 1.86496 A20 1.98944 -0.00039 0.00074 -0.00999 -0.00925 1.98019 A21 1.94208 0.00089 -0.00081 0.01016 0.00934 1.95143 A22 1.89435 -0.00021 0.00018 -0.00234 -0.00220 1.89215 A23 1.86300 0.00020 -0.00011 0.00442 0.00429 1.86729 A24 1.91270 -0.00053 -0.00006 -0.00319 -0.00325 1.90946 A25 1.90095 0.00030 -0.00009 0.00119 0.00109 1.90204 A26 1.90450 -0.00006 0.00005 0.00021 0.00026 1.90476 A27 1.93314 0.00004 -0.00007 -0.00066 -0.00073 1.93242 A28 1.91518 0.00043 0.00012 0.00273 0.00285 1.91803 A29 1.89703 -0.00019 0.00006 -0.00026 -0.00020 1.89683 A30 1.97802 0.00041 -0.00041 0.00346 0.00305 1.98106 A31 1.87811 0.00004 0.00030 -0.00125 -0.00095 1.87716 A32 1.89050 -0.00008 -0.00028 0.00117 0.00088 1.89138 A33 1.91343 -0.00031 0.00057 -0.00418 -0.00361 1.90982 A34 1.92389 -0.00008 -0.00027 0.00134 0.00106 1.92494 A35 1.87667 0.00002 0.00013 -0.00075 -0.00062 1.87605 A36 1.95007 -0.00155 -0.00059 -0.01065 -0.01124 1.93883 A37 1.89333 0.00068 -0.00001 0.00140 0.00138 1.89472 A38 1.91447 -0.00014 -0.00056 -0.00292 -0.00345 1.91101 A39 1.90019 -0.00024 0.00111 0.00037 0.00145 1.90164 A40 1.90925 0.00152 -0.00023 0.01023 0.00998 1.91923 A41 1.89566 -0.00027 0.00032 0.00181 0.00210 1.89777 A42 1.91901 0.00028 0.00058 -0.00234 -0.00091 1.91810 A43 1.80249 -0.00053 -0.00346 -0.00630 -0.01127 1.79121 A44 1.95778 -0.00064 0.00029 -0.01095 -0.01058 1.94720 A45 2.01719 0.00040 0.00071 0.00351 0.00558 2.02277 A46 1.86217 0.00025 0.00060 0.00784 0.00814 1.87031 A47 1.90752 0.00019 0.00126 0.00712 0.00770 1.91522 A48 1.90098 0.00134 -0.00079 0.00244 0.00329 1.90427 A49 1.86576 -0.00063 -0.00104 -0.00832 -0.01450 1.85126 A50 1.90033 -0.00034 -0.00044 -0.00200 -0.00083 1.89951 A51 2.00372 -0.00114 0.00065 -0.00479 -0.00198 2.00174 A52 1.92396 -0.00018 -0.00047 -0.00410 -0.00583 1.91813 A53 1.86611 0.00095 0.00208 0.01680 0.01972 1.88582 A54 2.00689 -0.00012 0.00240 0.00963 0.01369 2.02058 A55 1.96610 0.00045 0.00173 0.00898 0.01269 1.97880 A56 1.96456 -0.00047 0.00019 -0.01031 -0.01101 1.95355 A57 1.75174 0.00029 -0.00394 -0.00845 -0.01673 1.73501 A58 1.87093 0.00011 -0.00131 -0.00420 -0.00473 1.86620 A59 1.88844 -0.00019 0.00041 0.00436 0.00523 1.89368 A60 1.95245 -0.00032 -0.00131 -0.00867 -0.00850 1.94395 A61 1.89702 -0.00071 -0.00279 -0.01501 -0.01651 1.88051 A62 1.94432 0.00004 0.00107 -0.00225 -0.00242 1.94191 A63 1.77514 0.00117 -0.00362 -0.00780 -0.01845 1.75669 A64 1.95247 -0.00035 0.00277 0.01175 0.01651 1.96898 A65 1.93512 0.00024 0.00349 0.02142 0.02754 1.96266 A66 2.09340 -0.00076 0.00008 -0.00163 -0.00155 2.09185 A67 1.99544 0.00080 -0.00053 0.00176 0.00122 1.99666 A68 2.19379 -0.00002 0.00056 -0.00016 0.00039 2.19418 A69 2.07511 -0.00000 0.00005 0.00069 0.00074 2.07585 A70 2.13211 -0.00018 0.00020 0.00036 0.00055 2.13266 A71 2.07597 0.00018 -0.00025 -0.00106 -0.00131 2.07466 A72 2.24862 0.00012 0.00071 0.00376 0.00443 2.25305 A73 1.82644 0.00115 0.00003 0.00320 0.00322 1.82966 A74 2.20795 -0.00127 -0.00074 -0.00717 -0.00792 2.20003 A75 2.30469 0.00047 -0.00063 -0.00061 -0.00126 2.30343 A76 1.95130 -0.00088 0.00003 -0.00280 -0.00280 1.94850 A77 2.02720 0.00042 0.00061 0.00341 0.00401 2.03121 A78 1.99757 -0.00028 -0.00006 -0.00195 -0.00208 1.99549 A79 2.09467 0.00060 0.00045 0.00724 0.00763 2.10230 A80 2.19091 -0.00031 -0.00039 -0.00512 -0.00558 2.18534 A81 2.25885 -0.00239 -0.00028 -0.00981 -0.01010 2.24874 A82 2.00829 0.00105 0.00044 0.00521 0.00563 2.01393 A83 2.01599 0.00134 -0.00010 0.00463 0.00451 2.02051 D1 3.01924 0.00008 -0.00009 -0.00083 -0.00092 3.01831 D2 -1.14667 -0.00001 -0.00027 -0.00287 -0.00313 -1.14980 D3 0.92178 -0.00009 -0.00023 -0.00237 -0.00259 0.91918 D4 2.97145 -0.00096 0.02694 -0.09070 -0.06377 2.90767 D5 0.87665 -0.00016 0.02592 -0.08550 -0.05958 0.81707 D6 -1.19143 -0.00016 0.02586 -0.08683 -0.06095 -1.25238 D7 1.47456 -0.00027 0.01925 0.05577 0.07653 1.55110 D8 -2.81582 0.00033 0.01698 0.05757 0.07310 -2.74273 D9 -0.67478 0.00006 0.01897 0.06233 0.08123 -0.59355 D10 -1.30191 0.00065 -0.01131 -0.01929 -0.03358 -1.33549 D11 3.03513 -0.00019 -0.00462 0.00305 0.00157 3.03670 D12 0.89792 -0.00003 -0.00781 -0.01218 -0.02016 0.87776 D13 -3.04184 0.00045 0.00737 0.01777 0.02513 -3.01671 D14 0.13348 -0.00015 0.00448 0.01855 0.02303 0.15651 D15 -2.85450 0.00052 0.00623 0.07922 0.08640 -2.76810 D16 -0.69229 0.00083 0.00531 0.07840 0.08587 -0.60642 D17 1.35957 0.00043 0.00491 0.07790 0.08351 1.44309 D18 2.48500 -0.00128 -0.02545 -0.15343 -0.17888 2.30612 D19 0.31058 -0.00030 -0.02509 -0.14387 -0.16946 0.14113 D20 -1.69960 -0.00091 -0.02676 -0.15815 -0.18448 -1.88408 D21 1.07961 -0.00029 0.00313 0.00678 0.00992 1.08953 D22 -3.09858 0.00052 0.00210 0.01795 0.02003 -3.07855 D23 -1.04214 0.00021 0.00181 0.01535 0.01716 -1.02498 D24 -3.12768 -0.00051 0.00533 0.00724 0.01258 -3.11510 D25 -1.02268 0.00030 0.00430 0.01841 0.02269 -0.99999 D26 1.03375 -0.00001 0.00401 0.01580 0.01982 1.05357 D27 -0.06727 0.00019 -0.00465 -0.00288 -0.00752 -0.07479 D28 3.07724 0.00028 -0.00418 -0.00009 -0.00426 3.07298 D29 -3.12798 0.00052 0.00049 0.02715 0.02763 -3.10035 D30 0.01653 0.00061 0.00096 0.02995 0.03090 0.04743 D31 1.25216 0.00025 0.00993 0.06264 0.07230 1.32446 D32 -0.77932 0.00048 0.01350 0.07012 0.08382 -0.69550 D33 -2.90395 -0.00021 0.01099 0.05284 0.06394 -2.84001 D34 -1.77600 0.00054 0.01311 0.08188 0.09469 -1.68132 D35 2.47570 0.00076 0.01668 0.08936 0.10621 2.58191 D36 0.35107 0.00007 0.01417 0.07208 0.08632 0.43740 D37 0.11073 0.00005 0.00449 0.02168 0.02626 0.13699 D38 -3.04985 -0.00016 0.00458 0.00979 0.01441 -3.03544 D39 -3.12717 -0.00016 0.00169 0.00505 0.00676 -3.12041 D40 -0.00457 -0.00037 0.00178 -0.00683 -0.00508 -0.00965 D41 3.04970 0.00057 -0.00468 0.00174 -0.00286 3.04684 D42 -0.08334 -0.00013 -0.00424 -0.01807 -0.02231 -0.10565 D43 -0.00070 0.00081 -0.00221 0.01704 0.01481 0.01412 D44 -3.13374 0.00010 -0.00177 -0.00277 -0.00463 -3.13838 D45 3.13398 0.00032 -0.00078 0.00255 0.00180 3.13578 D46 -0.00865 0.00058 -0.00032 0.01393 0.01359 0.00494 D47 0.00563 -0.00084 0.00157 -0.01895 -0.01738 -0.01175 D48 3.13813 -0.00009 0.00110 0.00220 0.00322 3.14135 D49 -3.13522 0.00017 0.00105 0.00524 0.00630 -3.12892 D50 0.00355 0.00009 0.00060 0.00254 0.00314 0.00669 D51 0.00148 -0.00023 -0.00118 -0.00228 -0.00346 -0.00197 D52 3.13168 0.00031 0.00238 0.00073 0.00312 3.13480 D53 3.13341 -0.00024 0.00019 -0.00780 -0.00762 3.12579 D54 0.01468 -0.00001 0.00006 0.00636 0.00639 0.02107 D55 -0.01003 0.00019 0.00081 -0.00205 -0.00125 -0.01128 D56 -3.14019 -0.00036 -0.00277 -0.00508 -0.00785 3.13514 D57 -3.06068 0.00028 -0.00987 0.02194 0.01207 -3.04860 D58 -0.94214 0.00017 -0.00921 0.01800 0.00879 -0.93334 D59 1.08188 0.00017 -0.00904 0.01706 0.00803 1.08991 D60 1.16264 0.00032 -0.00880 0.01893 0.01012 1.17276 D61 -3.00200 0.00021 -0.00813 0.01498 0.00684 -2.99516 D62 -0.97799 0.00021 -0.00796 0.01405 0.00608 -0.97191 D63 -0.88233 -0.00031 -0.00830 0.00911 0.00081 -0.88152 D64 1.23621 -0.00042 -0.00764 0.00516 -0.00247 1.23374 D65 -3.02296 -0.00042 -0.00747 0.00423 -0.00324 -3.02620 D66 1.25540 0.00009 0.00580 0.01114 0.01693 1.27233 D67 -1.85021 -0.00054 0.00273 0.01201 0.01474 -1.83547 D68 -2.94588 0.00037 0.00577 0.01694 0.02270 -2.92318 D69 0.23170 -0.00026 0.00271 0.01781 0.02050 0.25220 D70 -0.88193 0.00072 0.00547 0.02238 0.02788 -0.85406 D71 2.29565 0.00009 0.00241 0.02325 0.02568 2.32133 D72 3.00666 0.00001 0.00421 -0.02247 -0.01826 2.98841 D73 0.90808 -0.00008 0.00369 -0.02021 -0.01652 0.89156 D74 -1.15449 0.00014 0.00336 -0.01756 -0.01420 -1.16869 D75 0.90890 -0.00005 0.00441 -0.02147 -0.01707 0.89184 D76 -1.18968 -0.00014 0.00389 -0.01922 -0.01533 -1.20501 D77 3.03093 0.00008 0.00355 -0.01656 -0.01301 3.01792 D78 -1.18558 -0.00012 0.00430 -0.02249 -0.01819 -1.20377 D79 2.99902 -0.00022 0.00379 -0.02024 -0.01645 2.98256 D80 0.93645 -0.00000 0.00345 -0.01758 -0.01414 0.92231 D81 1.01961 0.00051 -0.01752 0.00522 -0.01026 1.00935 D82 3.11046 -0.00008 -0.01901 -0.00684 -0.02774 3.08273 D83 -1.06434 0.00022 -0.01620 0.00863 -0.00776 -1.07210 D84 3.11038 0.00024 -0.01717 0.00057 -0.01455 3.09583 D85 -1.08195 -0.00035 -0.01866 -0.01149 -0.03203 -1.11398 D86 1.02644 -0.00005 -0.01585 0.00399 -0.01206 1.01438 D87 -1.10371 0.00066 -0.01626 0.00892 -0.00526 -1.10898 D88 0.98714 0.00007 -0.01775 -0.00314 -0.02274 0.96440 D89 3.09553 0.00036 -0.01494 0.01233 -0.00277 3.09276 D90 2.90313 -0.00024 0.01803 0.03202 0.04908 2.95222 D91 0.78881 -0.00091 0.01730 0.02192 0.03802 0.82682 D92 -1.18153 -0.00086 0.01897 0.02201 0.04060 -1.14093 D93 -1.28382 -0.00005 0.01674 0.02671 0.04323 -1.24059 D94 2.88504 -0.00072 0.01601 0.01661 0.03216 2.91720 D95 0.91470 -0.00066 0.01768 0.01670 0.03475 0.94945 D96 0.81632 0.00070 0.01895 0.04473 0.06380 0.88012 D97 -1.29801 0.00003 0.01822 0.03464 0.05273 -1.24528 D98 3.01485 0.00009 0.01989 0.03472 0.05531 3.07016 D99 -1.82839 0.00035 0.04055 0.17896 0.21976 -1.60863 D100 0.19335 0.00003 0.03468 0.15364 0.18763 0.38098 D101 2.25942 0.00082 0.03798 0.17955 0.21676 2.47618 D102 2.34451 -0.00017 0.04190 0.18489 0.22715 2.57165 D103 -1.91694 -0.00049 0.03603 0.15956 0.19501 -1.72193 D104 0.14913 0.00030 0.03933 0.18547 0.22414 0.37327 D105 0.20463 0.00011 0.04055 0.18081 0.22118 0.42581 D106 2.22637 -0.00021 0.03468 0.15549 0.18905 2.41542 D107 -1.99074 0.00058 0.03798 0.18140 0.21818 -1.77256 D108 -0.65256 -0.00028 -0.03663 -0.13876 -0.17548 -0.82804 D109 -2.71452 -0.00020 -0.03206 -0.11882 -0.15069 -2.86521 D110 1.49021 -0.00056 -0.03489 -0.13777 -0.17197 1.31824 D111 1.49062 -0.00003 -0.03534 -0.12814 -0.16342 1.32721 D112 -0.57134 0.00005 -0.03077 -0.10821 -0.13863 -0.70997 D113 -2.64979 -0.00031 -0.03359 -0.12716 -0.15991 -2.80970 D114 -2.83572 0.00015 -0.03836 -0.13496 -0.17409 -3.00981 D115 1.38550 0.00023 -0.03379 -0.11503 -0.14931 1.23620 D116 -0.69295 -0.00012 -0.03662 -0.13398 -0.17058 -0.86353 D117 -0.00332 0.00024 0.00013 0.01016 0.01028 0.00695 D118 3.13934 -0.00003 -0.00035 -0.00162 -0.00195 3.13738 D119 3.14119 0.00033 0.00060 0.01295 0.01353 -3.12846 D120 0.00067 0.00006 0.00012 0.00118 0.00130 0.00197 D121 0.00836 -0.00011 -0.00097 -0.00417 -0.00513 0.00323 D122 -3.13409 0.00011 -0.00059 0.00525 0.00465 -3.12943 D123 3.13155 -0.00030 -0.00086 -0.01553 -0.01633 3.11522 D124 -0.01090 -0.00008 -0.00048 -0.00611 -0.00655 -0.01744 Item Value Threshold Converged? Maximum Force 0.007237 0.002500 NO RMS Force 0.000905 0.001667 YES Maximum Displacement 0.609252 0.010000 NO RMS Displacement 0.132180 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.170276 0.000000 3 O 5.199232 2.732775 0.000000 4 O 6.095207 11.015974 10.426756 0.000000 5 O 3.061189 3.611655 3.154956 8.869557 0.000000 6 O 4.734096 9.399947 9.173720 2.233172 7.227768 7 N 5.180988 11.114158 10.195942 2.989666 8.190160 8 N 8.314118 7.012641 8.794883 12.401392 6.551653 9 N 5.129108 3.154630 4.221940 10.542516 2.345029 10 N 6.733217 5.098576 6.328716 11.978271 4.310112 11 N 7.109281 5.827046 7.760950 10.690494 5.622472 12 N 5.332536 3.715071 5.459046 9.513420 3.574759 13 C 4.168808 9.881485 8.982231 2.454592 7.176743 14 C 1.838686 7.355488 6.457132 4.298806 4.719041 15 C 2.755619 8.690885 7.808135 3.776365 5.763002 16 C 1.839291 4.642274 3.757250 6.814483 2.416220 17 C 4.443704 2.495834 2.833542 10.045334 1.422628 18 C 2.778103 3.671177 2.464370 8.316802 1.442467 19 C 4.771132 1.406226 2.379734 9.793170 2.313204 20 C 4.228806 2.452005 1.418423 9.251304 2.402820 21 C 4.854604 9.962442 9.417070 1.376708 7.630868 22 C 7.205622 5.812923 7.607028 11.380173 5.396511 23 C 5.438818 3.686102 5.242165 10.263225 3.181158 24 C 6.414730 4.822931 6.391585 11.198674 4.236075 25 C 5.995245 4.205052 5.101728 11.569559 3.285927 26 C 6.232529 4.885205 6.786498 9.788942 4.814173 27 H 6.580348 0.969314 3.685022 11.214182 4.047937 28 H 5.276961 3.617703 0.969168 10.296449 3.730929 29 H 6.266358 11.391633 10.575831 0.972111 9.149902 30 H 5.200769 11.299083 10.180818 3.884737 8.211923 31 H 6.094930 11.929538 11.010365 2.681496 9.116328 32 H 8.925332 7.769037 9.640570 12.597827 7.364217 33 H 8.595175 7.293472 8.928645 12.987186 6.703962 34 H 4.386677 9.955816 8.830551 2.622592 7.384845 35 H 2.428747 7.574439 6.377835 4.345771 5.152689 36 H 2.427757 7.121625 6.586878 4.028494 4.869567 37 H 2.847332 9.004036 7.869856 4.577721 5.837479 38 H 3.003540 8.733351 8.140472 4.067183 5.761528 39 H 2.422776 5.102686 3.887472 6.558403 3.359608 40 H 2.434976 4.390295 4.170894 6.690995 2.698307 41 H 5.094065 2.713503 2.548410 10.890015 2.092747 42 H 2.977173 4.381426 2.486739 8.628199 2.076441 43 H 4.518874 2.080780 3.318184 9.093627 2.553335 44 H 4.495028 2.883197 2.085237 8.853429 3.295370 45 H 6.267272 4.517231 4.963869 12.092610 3.507919 46 H 6.503181 5.332628 7.256081 9.389015 5.444879 6 7 8 9 10 6 O 0.000000 7 N 3.280601 0.000000 8 N 10.189977 11.848658 0.000000 9 N 8.637689 9.976403 4.625184 0.000000 10 N 9.934494 11.142627 3.059690 2.264635 0.000000 11 N 8.490930 10.594334 2.324145 4.046951 3.715802 12 N 7.461507 9.506538 4.170344 2.464813 3.592718 13 C 2.446190 1.467310 11.232907 9.031665 10.408729 14 C 3.215731 3.830149 9.496134 6.679892 8.300739 15 C 2.863277 2.448015 9.948066 7.614271 8.953640 16 C 5.458848 6.591265 8.198065 4.473541 6.489877 17 C 8.330269 9.544540 6.041090 1.441861 3.630785 18 C 6.929831 7.877976 7.847055 3.574872 5.690202 19 C 8.164500 9.744512 6.734102 2.527276 4.750922 20 C 7.891598 9.180681 8.086420 3.689234 5.940428 21 C 1.201847 2.416791 11.133857 9.272876 10.650924 22 C 9.190429 10.964966 1.351726 3.528735 2.554432 23 C 8.222722 9.896629 3.648427 1.388414 2.302665 24 C 9.087795 10.636501 2.418273 2.207700 1.385945 25 C 9.640016 10.731642 4.272785 1.386202 1.308520 26 C 7.646089 9.890744 3.539866 3.568735 4.026795 27 H 9.488392 11.399049 6.390581 3.108294 4.817491 28 H 9.231383 10.076446 9.690866 5.101955 7.209429 29 H 3.024583 2.819734 13.058163 10.965504 12.455754 30 H 4.184927 1.017756 12.131150 10.086264 11.229020 31 H 3.598979 1.017425 12.725001 10.909371 12.104494 32 H 10.367799 12.146537 1.007819 5.518163 4.063237 33 H 10.798053 12.237366 1.007492 4.728733 2.780846 34 H 3.175829 2.164066 11.955291 9.393610 10.932223 35 H 3.780205 4.097250 10.406333 7.266682 9.036559 36 H 2.630791 4.222605 9.172971 6.601717 8.241468 37 H 3.919096 2.609816 10.274195 7.787417 9.059735 38 H 2.674922 2.692751 9.222321 7.357630 8.486686 39 H 5.519494 6.572237 9.247816 5.435015 7.522476 40 H 5.130009 6.791291 7.646330 4.286268 6.273849 41 H 9.261156 10.255453 6.607506 2.054379 3.878504 42 H 7.430258 7.949978 8.626359 4.263348 6.252229 43 H 7.374045 9.226424 6.373408 2.718257 4.842580 44 H 7.628243 9.109622 8.753856 4.578343 6.842157 45 H 10.258040 11.095787 5.184593 2.148110 2.125420 46 H 7.274901 9.797009 4.380658 4.490350 5.114007 11 12 13 14 15 11 N 0.000000 12 N 2.416501 0.000000 13 C 9.804639 8.496884 0.000000 14 C 8.025931 6.350728 2.561910 0.000000 15 C 8.643122 7.284653 1.532725 1.530596 0.000000 16 C 6.746165 4.572336 5.349534 2.789262 4.181409 17 C 5.208802 3.153214 8.495633 6.008692 7.111844 18 C 6.665430 4.404718 6.721320 4.176469 5.449281 19 C 5.457881 3.125610 8.540917 6.008393 7.311974 20 C 6.793395 4.406468 7.926374 5.374925 6.770474 21 C 9.502653 8.327888 1.541517 3.136426 2.545790 22 C 1.346528 2.819319 10.235189 8.370951 8.951211 23 C 2.682492 1.341304 8.970619 6.762328 7.625596 24 C 2.374128 2.440957 9.847568 7.785782 8.471784 25 C 4.433188 3.526897 9.914014 7.658248 8.438210 26 C 1.341348 1.337710 8.968145 7.064804 7.842365 27 H 5.141643 3.220244 10.184753 7.713668 9.003136 28 H 8.613010 6.273331 8.851495 6.400947 7.761241 29 H 11.397833 10.111081 2.407578 4.459197 3.880016 30 H 11.008654 9.861016 2.052075 4.066961 2.669142 31 H 11.404216 10.337035 2.071336 4.613596 3.353443 32 H 2.513038 4.724064 11.573379 9.975394 10.361896 33 H 3.240193 4.777428 11.667718 9.903614 10.323066 34 H 10.474227 8.969783 1.110427 2.723755 2.158108 35 H 8.898841 7.060408 2.760385 1.097787 2.176416 36 H 7.508572 5.882517 2.883660 1.093314 2.162630 37 H 9.164347 7.786544 2.138023 2.160402 1.098370 38 H 7.978293 6.877451 2.145110 2.167839 1.093565 39 H 7.711368 5.485355 5.241022 2.805865 4.298761 40 H 5.982709 3.826579 5.518260 3.058160 4.428778 41 H 6.055594 4.143791 9.232596 6.740418 7.830376 42 H 7.619823 5.421690 6.859168 4.416629 5.595889 43 H 4.800738 2.392211 8.009720 5.555275 6.840617 44 H 7.235371 4.819755 7.768001 5.287714 6.774170 45 H 5.511743 4.515016 10.301906 8.025237 8.799785 46 H 2.057799 2.058802 8.837022 7.067699 7.855005 16 17 18 19 20 16 C 0.000000 17 C 3.494781 0.000000 18 C 1.522920 2.324208 0.000000 19 C 3.309151 1.539309 2.378608 0.000000 20 C 2.598619 2.338581 1.563435 1.526793 0.000000 21 C 5.712401 8.829947 7.192920 8.691376 8.223422 22 C 6.944811 4.886444 6.623858 5.465836 6.818712 23 C 4.844796 2.558658 4.329837 3.123669 4.441374 24 C 6.077684 3.625156 5.530738 4.419465 5.731294 25 C 5.609859 2.505299 4.619945 3.784229 4.837515 26 C 5.657682 4.452785 5.667879 4.433906 5.711582 27 H 5.120564 2.880887 4.306548 1.928071 3.238894 28 H 3.876370 3.679005 2.755523 3.225975 1.952201 29 H 7.042658 10.377129 8.512332 10.151829 9.481859 30 H 6.727673 9.607065 7.900167 9.912015 9.271814 31 H 7.401712 10.457790 8.736776 10.579245 9.983372 32 H 8.846042 6.906090 8.617131 7.497940 8.857754 33 H 8.550277 6.166310 8.068489 7.032222 8.349076 34 H 5.372895 8.700600 6.727890 8.647629 7.857524 35 H 2.992064 6.414052 4.329249 6.282417 5.408930 36 H 2.865848 6.020563 4.363140 5.831266 5.360034 37 H 4.484428 7.242999 5.554298 7.607985 6.980945 38 H 4.485822 7.060781 5.701393 7.355154 7.034838 39 H 1.096713 4.328766 2.146430 3.904815 2.864650 40 H 1.095865 3.527409 2.158661 3.106868 2.813248 41 H 4.191346 1.098547 2.787431 2.172147 2.647014 42 H 2.160113 2.969361 1.098865 3.235189 2.171739 43 H 3.082789 2.133716 2.659477 1.095919 2.143355 44 H 2.687728 3.328969 2.232109 2.195066 1.098334 45 H 5.921644 2.769530 4.753110 4.154790 4.981080 46 H 5.865462 5.182895 6.096137 4.903435 6.078803 21 22 23 24 25 21 C 0.000000 22 C 10.121776 0.000000 23 C 9.006048 2.386180 0.000000 24 C 9.906008 1.410460 1.397460 0.000000 25 C 10.256768 3.512788 2.209608 2.118289 0.000000 26 C 8.633977 2.305740 2.217038 2.660819 4.356697 27 H 10.152480 5.205422 3.306703 4.371927 4.142353 28 H 9.358057 8.492806 6.114464 7.282000 5.964719 29 H 1.940926 12.023378 10.794841 11.753774 11.973803 30 H 3.320586 11.267729 10.129925 10.843389 10.763228 31 H 2.608951 11.838681 10.794308 11.555111 11.700678 32 H 11.367960 2.042036 4.427728 3.320364 5.258684 33 H 11.685603 2.052697 4.005133 2.630802 4.082352 34 H 2.146987 10.896394 9.444312 10.413590 10.324704 35 H 3.438263 9.239957 7.472728 8.574591 8.281629 36 H 2.880624 8.013407 6.492808 7.559249 7.684009 37 H 3.471000 9.325036 7.955092 8.739363 8.487993 38 H 2.730079 8.299657 7.219881 7.945480 8.118685 39 H 5.611074 7.973824 5.839814 7.114236 6.589865 40 H 5.592683 6.353451 4.361447 5.644695 5.539904 41 H 9.682875 5.567551 3.377956 4.214396 2.600503 42 H 7.534292 7.464402 5.195355 6.291379 5.097184 43 H 8.000869 5.043162 2.820034 4.209822 4.095873 44 H 7.939486 7.441383 5.122317 6.478740 5.811865 45 H 10.779705 4.546344 3.237314 3.175269 1.082487 46 H 8.324152 3.267787 3.205589 3.748532 5.392703 26 27 28 29 30 26 C 0.000000 27 H 4.241955 0.000000 28 H 7.597436 4.571511 0.000000 29 H 10.477845 11.662945 10.363555 0.000000 30 H 10.330086 11.646263 10.016255 3.554062 0.000000 31 H 10.680985 12.208857 10.853408 2.357457 1.639701 32 H 3.846474 7.089472 10.530632 13.303890 12.487939 33 H 4.354017 6.742107 9.825186 13.600203 12.444436 34 H 9.551482 10.340437 8.585079 2.243374 2.457180 35 H 7.866514 8.030650 6.161879 4.316695 4.240989 36 H 6.485991 7.375096 6.614619 4.395987 4.680297 37 H 8.425972 9.388495 7.770972 4.501160 2.392321 38 H 7.288513 8.942798 8.216952 4.366945 3.045933 39 H 6.559382 5.664357 3.757564 6.690735 6.702223 40 H 4.815182 4.687230 4.446123 7.059754 7.076584 41 H 5.410449 3.262161 3.391307 11.157473 10.230889 42 H 6.689258 5.125829 2.486796 8.706316 7.837962 43 H 3.640105 2.177352 4.051957 9.531821 9.494007 44 H 6.041595 3.588193 2.277037 9.083432 9.272280 45 H 5.419910 4.635083 5.769005 12.424561 11.034205 46 H 1.088028 4.669712 8.010289 10.132516 10.330075 31 32 33 34 35 31 H 0.000000 32 H 12.984138 0.000000 33 H 13.146558 1.747799 0.000000 34 H 2.490004 12.345996 12.379032 0.000000 35 H 4.754217 10.920795 10.800261 2.459218 0.000000 36 H 4.905242 9.580934 9.679374 3.153373 1.780253 37 H 3.567648 10.749701 10.550581 2.526247 2.565985 38 H 3.621950 9.574074 9.615540 3.053487 3.078707 39 H 7.293230 9.882270 9.618050 5.046478 2.600094 40 H 7.565823 8.218803 8.108350 5.660638 3.441934 41 H 11.181815 7.532588 6.590155 9.370646 7.048662 42 H 8.812901 9.439125 8.752606 6.760247 4.403723 43 H 10.031587 7.037501 6.811095 8.192941 5.932809 44 H 9.835765 9.456512 9.109302 7.612677 5.192218 45 H 12.081216 6.186752 4.850433 10.646630 8.565067 46 H 10.515238 4.495860 5.272836 9.417612 7.849064 36 37 38 39 40 36 H 0.000000 37 H 3.062083 0.000000 38 H 2.458085 1.767563 0.000000 39 H 2.918603 4.607698 4.826393 0.000000 40 H 2.733183 4.946984 4.553485 1.782053 0.000000 41 H 6.869116 7.841646 7.849277 4.905242 4.417148 42 H 4.836462 5.502014 5.977412 2.467474 3.067979 43 H 5.208078 7.274494 6.799454 3.745560 2.533409 44 H 5.150208 7.095899 7.117838 2.606153 2.754263 45 H 8.177375 8.727825 8.565380 6.837869 6.035531 46 H 6.347414 8.556883 7.304776 6.662882 4.899020 41 42 43 44 45 41 H 0.000000 42 H 3.074847 0.000000 43 H 3.049739 3.700189 0.000000 44 H 3.721713 2.822833 2.449895 0.000000 45 H 2.431963 5.008206 4.687955 6.033497 0.000000 46 H 6.189460 7.163636 3.964928 6.222043 6.440074 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.940987 0.850308 -1.080877 2 8 0 -3.306145 2.513932 1.707002 3 8 0 -1.747047 4.250798 0.285536 4 8 0 7.072079 -1.174713 1.511946 5 8 0 -1.063537 1.407628 -0.898925 6 8 0 4.976396 -1.910600 1.280340 7 7 0 6.667485 -1.239420 -1.449510 8 7 0 -4.836225 -3.938835 -0.572865 9 7 0 -3.142069 0.364839 -0.596511 10 7 0 -4.471948 -1.111175 -1.683424 11 7 0 -3.401433 -3.284118 1.134287 12 7 0 -2.437912 -1.072669 1.277798 13 6 0 5.849732 -0.477178 -0.499107 14 6 0 3.523046 0.550594 -0.193168 15 6 0 4.425916 -0.340322 -1.049800 16 6 0 1.033275 1.723733 0.259339 17 6 0 -2.391817 1.583530 -0.420800 18 6 0 -0.220494 2.400315 -0.278795 19 6 0 -2.168941 2.031852 1.034812 20 6 0 -1.102064 3.099896 0.806446 21 6 0 5.876241 -1.250640 0.834059 22 6 0 -4.059690 -2.990422 -0.003069 23 6 0 -3.092060 -0.813668 0.135824 24 6 0 -3.921410 -1.700335 -0.556197 25 6 0 -3.977899 0.100423 -1.670302 26 6 0 -2.647146 -2.326604 1.694135 27 1 0 -3.736630 1.750725 2.121449 28 1 0 -1.093701 4.964290 0.227608 29 1 0 7.656411 -0.521354 1.091614 30 1 0 6.732066 -0.738757 -2.333248 31 1 0 7.615950 -1.372825 -1.106331 32 1 0 -4.855256 -4.863472 -0.172387 33 1 0 -5.309149 -3.752049 -1.442632 34 1 0 6.244980 0.539678 -0.292150 35 1 0 4.007482 1.514843 0.008529 36 1 0 3.311503 0.058804 0.760104 37 1 0 4.501057 0.080933 -2.061390 38 1 0 3.994313 -1.340903 -1.141677 39 1 0 1.693751 2.486965 0.688323 40 1 0 0.764625 1.008764 1.045192 41 1 0 -2.919421 2.371732 -0.975035 42 1 0 0.054083 3.152630 -1.031214 43 1 0 -1.709087 1.188061 1.561680 44 1 0 -0.542850 3.336615 1.721640 45 1 0 -4.184473 0.866701 -2.406457 46 1 0 -2.140830 -2.610069 2.614514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2462481 0.0825826 0.0693897 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2503.4997604367 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31677445 A.U. after 13 cycles Convg = 0.5888D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007137592 RMS 0.000646759 Step number 8 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.58D-01 RLast= 9.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00185 0.00231 0.00242 0.00264 0.00289 Eigenvalues --- 0.00346 0.00740 0.00858 0.01071 0.01263 Eigenvalues --- 0.01329 0.01369 0.01836 0.02087 0.02127 Eigenvalues --- 0.02174 0.02220 0.02256 0.02311 0.02364 Eigenvalues --- 0.02373 0.02471 0.02705 0.02903 0.03020 Eigenvalues --- 0.03295 0.03674 0.03785 0.04042 0.04144 Eigenvalues --- 0.04244 0.04744 0.04779 0.04834 0.04953 Eigenvalues --- 0.05002 0.05053 0.05260 0.05332 0.05535 Eigenvalues --- 0.05660 0.05733 0.05803 0.05901 0.06761 Eigenvalues --- 0.07191 0.07688 0.08384 0.08535 0.09401 Eigenvalues --- 0.11040 0.11144 0.12267 0.12705 0.13614 Eigenvalues --- 0.13885 0.15415 0.15583 0.15978 0.16000 Eigenvalues --- 0.16000 0.16002 0.16010 0.16017 0.16035 Eigenvalues --- 0.16101 0.16593 0.17407 0.17975 0.18131 Eigenvalues --- 0.20141 0.21798 0.22056 0.22350 0.23239 Eigenvalues --- 0.23719 0.24289 0.24724 0.24992 0.25005 Eigenvalues --- 0.25035 0.25213 0.25289 0.25481 0.25605 Eigenvalues --- 0.25878 0.26341 0.27065 0.27319 0.27671 Eigenvalues --- 0.27880 0.28261 0.33740 0.34035 0.34197 Eigenvalues --- 0.34270 0.34309 0.34362 0.34476 0.34506 Eigenvalues --- 0.34568 0.34598 0.34734 0.34795 0.36431 Eigenvalues --- 0.38456 0.39177 0.39860 0.40139 0.41039 Eigenvalues --- 0.41467 0.43070 0.43961 0.43974 0.44166 Eigenvalues --- 0.44638 0.49113 0.50257 0.50907 0.51223 Eigenvalues --- 0.51311 0.51589 0.52947 0.53762 0.55399 Eigenvalues --- 0.55953 0.61034 0.62615 0.64463 0.72131 Eigenvalues --- 0.84176 0.974321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.526 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81278 0.18722 Cosine: 0.526 > 0.500 Length: 1.920 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.07244249 RMS(Int)= 0.00156794 Iteration 2 RMS(Cart)= 0.00362294 RMS(Int)= 0.00014357 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00014356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47461 -0.00008 0.00095 -0.00504 -0.00410 3.47052 R2 3.47576 -0.00022 0.00089 -0.00533 -0.00444 3.47131 R3 2.65738 0.00003 0.00016 0.00204 0.00220 2.65959 R4 1.83174 0.00022 -0.00004 0.00104 0.00100 1.83274 R5 2.68043 0.00141 -0.00110 0.00669 0.00559 2.68602 R6 1.83146 -0.00002 -0.00009 0.00076 0.00068 1.83214 R7 2.60160 -0.00714 0.00007 -0.01767 -0.01760 2.58400 R8 1.83702 -0.00050 0.00154 -0.00874 -0.00720 1.82982 R9 2.68838 0.00106 -0.00242 0.00898 0.00639 2.69476 R10 2.72587 0.00113 -0.00174 0.00232 0.00096 2.72682 R11 2.27116 -0.00086 -0.00039 0.00302 0.00263 2.27379 R12 2.77281 0.00193 0.00060 0.00573 0.00633 2.77915 R13 1.92328 0.00019 0.00006 0.00050 0.00056 1.92384 R14 1.92266 0.00028 0.00006 0.00083 0.00089 1.92354 R15 2.55439 0.00056 0.00079 -0.00279 -0.00200 2.55239 R16 1.90450 0.00041 0.00124 -0.00554 -0.00430 1.90020 R17 1.90388 0.00037 0.00121 -0.00552 -0.00430 1.89958 R18 2.72472 0.00030 0.00065 -0.00177 -0.00112 2.72360 R19 2.62372 -0.00038 0.00146 -0.00707 -0.00561 2.61811 R20 2.61954 0.00015 0.00085 -0.00358 -0.00274 2.61681 R21 2.61906 -0.00044 0.00093 -0.00571 -0.00478 2.61428 R22 2.47274 -0.00099 -0.00095 0.00286 0.00191 2.47465 R23 2.54457 -0.00033 -0.00033 -0.00002 -0.00035 2.54421 R24 2.53478 -0.00050 -0.00019 0.00080 0.00061 2.53539 R25 2.53470 0.00041 -0.00014 0.00078 0.00064 2.53534 R26 2.52791 -0.00000 -0.00039 0.00107 0.00069 2.52859 R27 2.89643 -0.00026 -0.00026 -0.00000 -0.00026 2.89617 R28 2.91305 -0.00166 0.00201 -0.01563 -0.01363 2.89942 R29 2.09840 0.00002 0.00013 -0.00102 -0.00089 2.09751 R30 2.89241 0.00035 -0.00016 0.00198 0.00182 2.89422 R31 2.07452 0.00020 0.00009 0.00006 0.00016 2.07467 R32 2.06606 0.00020 -0.00003 0.00054 0.00050 2.06657 R33 2.07562 0.00013 0.00006 -0.00001 0.00005 2.07567 R34 2.06654 -0.00015 -0.00002 -0.00024 -0.00026 2.06628 R35 2.87790 0.00125 -0.00107 0.00693 0.00586 2.88376 R36 2.07249 0.00032 0.00010 0.00049 0.00059 2.07307 R37 2.07088 -0.00007 -0.00012 -0.00008 -0.00020 2.07069 R38 2.90887 0.00071 0.00031 0.00474 0.00445 2.91332 R39 2.07595 -0.00091 0.00073 -0.00388 -0.00316 2.07280 R40 2.95446 -0.00178 0.00183 -0.01450 -0.01222 2.94224 R41 2.07655 0.00003 0.00042 -0.00081 -0.00039 2.07616 R42 2.88522 0.00117 0.00402 -0.00210 0.00189 2.88711 R43 2.07099 -0.00058 -0.00003 -0.00135 -0.00138 2.06961 R44 2.07555 -0.00023 0.00035 -0.00158 -0.00123 2.07432 R45 2.66538 0.00017 0.00020 0.00011 0.00031 2.66570 R46 2.64082 -0.00009 -0.00003 0.00051 0.00048 2.64130 R47 2.04560 0.00018 0.00124 -0.00566 -0.00442 2.04118 R48 2.05608 0.00001 0.00143 -0.00718 -0.00575 2.05033 A1 1.72161 0.00030 0.00097 -0.00029 0.00068 1.72229 A2 1.86880 -0.00059 0.00081 -0.00653 -0.00572 1.86307 A3 1.88889 -0.00002 -0.00060 -0.00111 -0.00170 1.88718 A4 1.92440 -0.00085 -0.00142 0.00752 0.00611 1.93051 A5 1.89242 0.00036 -0.00318 0.01918 0.01610 1.90852 A6 1.92010 -0.00039 -0.00034 -0.00474 -0.00510 1.91500 A7 1.94892 0.00043 0.00124 -0.00451 -0.00329 1.94564 A8 1.87364 -0.00019 -0.00085 -0.00218 -0.00307 1.87057 A9 2.07952 -0.00003 -0.00013 0.00057 0.00045 2.07997 A10 2.09843 -0.00008 0.00023 -0.00083 -0.00058 2.09785 A11 2.09934 0.00008 0.00046 -0.00157 -0.00109 2.09825 A12 2.25805 -0.00004 -0.00065 -0.00122 -0.00187 2.25618 A13 2.17653 0.00041 0.00114 0.00105 0.00219 2.17873 A14 1.84252 -0.00038 -0.00014 0.00020 0.00007 1.84259 A15 1.80850 0.00009 -0.00016 0.00160 0.00144 1.80995 A16 2.06206 -0.00009 -0.00085 0.00359 0.00273 2.06479 A17 1.94948 -0.00055 -0.00200 0.00688 0.00489 1.95437 A18 1.90856 -0.00009 -0.00048 -0.00060 -0.00109 1.90747 A19 1.86496 0.00055 0.00081 0.00218 0.00300 1.86795 A20 1.98019 -0.00014 0.00173 -0.00916 -0.00743 1.97276 A21 1.95143 -0.00060 -0.00175 0.00434 0.00259 1.95401 A22 1.89215 0.00019 0.00041 -0.00100 -0.00061 1.89154 A23 1.86729 0.00006 -0.00080 0.00448 0.00369 1.87098 A24 1.90946 0.00035 0.00061 0.00015 0.00076 1.91022 A25 1.90204 -0.00002 -0.00020 0.00196 0.00176 1.90380 A26 1.90476 -0.00014 -0.00005 0.00013 0.00008 1.90484 A27 1.93242 0.00001 0.00014 -0.00006 0.00008 1.93249 A28 1.91803 -0.00010 -0.00053 0.00012 -0.00042 1.91761 A29 1.89683 -0.00011 0.00004 -0.00230 -0.00226 1.89456 A30 1.98106 -0.00044 -0.00057 0.00025 -0.00032 1.98075 A31 1.87716 0.00016 0.00018 0.00243 0.00261 1.87977 A32 1.89138 0.00013 -0.00017 -0.00019 -0.00036 1.89102 A33 1.90982 0.00028 0.00068 0.00043 0.00110 1.91092 A34 1.92494 -0.00002 -0.00020 -0.00244 -0.00264 1.92230 A35 1.87605 -0.00010 0.00012 -0.00040 -0.00028 1.87577 A36 1.93883 -0.00005 0.00210 -0.00720 -0.00510 1.93373 A37 1.89472 0.00001 -0.00026 -0.00041 -0.00068 1.89403 A38 1.91101 -0.00023 0.00065 -0.00029 0.00036 1.91137 A39 1.90164 -0.00030 -0.00027 -0.00123 -0.00151 1.90013 A40 1.91923 0.00073 -0.00187 0.00909 0.00723 1.92646 A41 1.89777 -0.00016 -0.00039 0.00004 -0.00035 1.89742 A42 1.91810 0.00071 0.00017 -0.00409 -0.00372 1.91438 A43 1.79121 0.00009 0.00211 0.01634 0.01757 1.80879 A44 1.94720 -0.00084 0.00198 -0.01590 -0.01363 1.93357 A45 2.02277 -0.00045 -0.00104 -0.00266 -0.00330 2.01948 A46 1.87031 0.00005 -0.00152 0.00243 0.00070 1.87101 A47 1.91522 0.00039 -0.00144 0.00291 0.00163 1.91685 A48 1.90427 0.00102 -0.00062 0.00511 0.00433 1.90860 A49 1.85126 -0.00035 0.00271 -0.00081 0.00228 1.85355 A50 1.89951 -0.00024 0.00015 -0.00418 -0.00416 1.89535 A51 2.00174 -0.00094 0.00037 -0.00665 -0.00630 1.99544 A52 1.91813 -0.00031 0.00109 -0.00894 -0.00772 1.91041 A53 1.88582 0.00084 -0.00369 0.01575 0.01187 1.89769 A54 2.02058 -0.00023 -0.00256 -0.00531 -0.00748 2.01311 A55 1.97880 0.00097 -0.00238 0.00392 0.00167 1.98046 A56 1.95355 -0.00012 0.00206 -0.01439 -0.01250 1.94105 A57 1.73501 -0.00041 0.00313 0.01720 0.01960 1.75460 A58 1.86620 0.00014 0.00088 0.00015 0.00086 1.86706 A59 1.89368 -0.00042 -0.00098 0.00194 0.00121 1.89488 A60 1.94395 -0.00045 0.00159 -0.00343 -0.00226 1.94169 A61 1.88051 -0.00023 0.00309 -0.00081 0.00216 1.88267 A62 1.94191 0.00009 0.00045 -0.01133 -0.01086 1.93105 A63 1.75669 0.00134 0.00345 0.01851 0.02242 1.77911 A64 1.96898 -0.00034 -0.00309 -0.00323 -0.00631 1.96267 A65 1.96266 -0.00032 -0.00516 0.00316 -0.00215 1.96051 A66 2.09185 -0.00030 0.00029 -0.00226 -0.00201 2.08984 A67 1.99666 0.00056 -0.00023 0.00704 0.00676 2.00343 A68 2.19418 -0.00025 -0.00007 -0.00425 -0.00437 2.18981 A69 2.07585 -0.00015 -0.00014 0.00041 0.00027 2.07612 A70 2.13266 -0.00017 -0.00010 -0.00024 -0.00035 2.13231 A71 2.07466 0.00032 0.00024 -0.00018 0.00007 2.07473 A72 2.25305 -0.00059 -0.00083 0.00097 0.00013 2.25319 A73 1.82966 0.00014 -0.00060 0.00293 0.00233 1.83199 A74 2.20003 0.00044 0.00148 -0.00422 -0.00274 2.19729 A75 2.30343 0.00065 0.00024 0.00182 0.00206 2.30549 A76 1.94850 -0.00013 0.00052 -0.00292 -0.00239 1.94611 A77 2.03121 -0.00053 -0.00075 0.00107 0.00032 2.03153 A78 1.99549 0.00027 0.00039 -0.00184 -0.00145 1.99405 A79 2.10230 -0.00039 -0.00143 0.00564 0.00422 2.10652 A80 2.18534 0.00012 0.00104 -0.00380 -0.00274 2.18259 A81 2.24874 0.00040 0.00189 -0.00718 -0.00531 2.24344 A82 2.01393 -0.00036 -0.00105 0.00298 0.00190 2.01583 A83 2.02051 -0.00004 -0.00084 0.00426 0.00339 2.02390 D1 3.01831 -0.00009 0.00017 -0.00359 -0.00342 3.01490 D2 -1.14980 0.00013 0.00059 -0.00235 -0.00176 -1.15156 D3 0.91918 -0.00009 0.00049 -0.00391 -0.00342 0.91576 D4 2.90767 -0.00059 0.01194 -0.06836 -0.05642 2.85125 D5 0.81707 -0.00019 0.01115 -0.06221 -0.05106 0.76601 D6 -1.25238 0.00014 0.01141 -0.06185 -0.05045 -1.30283 D7 1.55110 -0.00022 -0.01433 -0.02472 -0.03874 1.51236 D8 -2.74273 -0.00022 -0.01369 -0.00307 -0.01709 -2.75981 D9 -0.59355 -0.00013 -0.01521 -0.00871 -0.02389 -0.61745 D10 -1.33549 0.00093 0.00629 0.03814 0.04451 -1.29098 D11 3.03670 -0.00032 -0.00029 0.01845 0.01803 3.05472 D12 0.87776 0.00019 0.00377 0.02235 0.02618 0.90394 D13 -3.01671 -0.00004 -0.00470 0.00640 0.00171 -3.01501 D14 0.15651 -0.00028 -0.00431 -0.01065 -0.01498 0.14153 D15 -2.76810 0.00087 -0.01617 0.07735 0.06134 -2.70676 D16 -0.60642 0.00076 -0.01608 0.08168 0.06587 -0.54054 D17 1.44309 0.00088 -0.01564 0.08698 0.07126 1.51435 D18 2.30612 -0.00113 0.03349 -0.06081 -0.02749 2.27863 D19 0.14113 -0.00037 0.03173 -0.05526 -0.02380 0.11732 D20 -1.88408 -0.00105 0.03454 -0.07112 -0.03677 -1.92085 D21 1.08953 0.00030 -0.00186 0.00583 0.00397 1.09350 D22 -3.07855 -0.00014 -0.00375 0.01200 0.00824 -3.07030 D23 -1.02498 0.00022 -0.00321 0.01371 0.01047 -1.01451 D24 -3.11510 0.00007 -0.00236 -0.00290 -0.00524 -3.12034 D25 -0.99999 -0.00037 -0.00425 0.00327 -0.00097 -1.00096 D26 1.05357 -0.00001 -0.00371 0.00498 0.00126 1.05484 D27 -0.07479 0.00005 0.00141 0.01430 0.01571 -0.05908 D28 3.07298 0.00008 0.00080 0.01657 0.01737 3.09035 D29 -3.10035 0.00038 -0.00517 0.03241 0.02724 -3.07311 D30 0.04743 0.00040 -0.00578 0.03468 0.02889 0.07632 D31 1.32446 0.00075 -0.01354 0.05564 0.04172 1.36618 D32 -0.69550 0.00040 -0.01569 0.03933 0.02397 -0.67153 D33 -2.84001 0.00017 -0.01197 0.03546 0.02354 -2.81647 D34 -1.68132 0.00073 -0.01773 0.05536 0.03725 -1.64406 D35 2.58191 0.00039 -0.01988 0.03905 0.01950 2.60141 D36 0.43740 0.00015 -0.01616 0.03518 0.01907 0.45647 D37 0.13699 0.00003 -0.00492 0.00816 0.00324 0.14023 D38 -3.03544 -0.00014 -0.00270 -0.00272 -0.00542 -3.04086 D39 -3.12041 0.00009 -0.00127 0.00848 0.00722 -3.11319 D40 -0.00965 -0.00008 0.00095 -0.00240 -0.00144 -0.01110 D41 3.04684 -0.00002 0.00054 0.00265 0.00318 3.05002 D42 -0.10565 0.00018 0.00418 0.00263 0.00682 -0.09883 D43 0.01412 -0.00004 -0.00277 0.00254 -0.00023 0.01388 D44 -3.13838 0.00016 0.00087 0.00252 0.00340 -3.13497 D45 3.13578 -0.00015 -0.00034 -0.00374 -0.00408 3.13170 D46 0.00494 -0.00019 -0.00255 -0.00016 -0.00270 0.00224 D47 -0.01175 0.00014 0.00325 -0.00148 0.00177 -0.00998 D48 3.14135 -0.00007 -0.00060 -0.00153 -0.00210 3.13925 D49 -3.12892 0.00006 -0.00118 0.00454 0.00337 -3.12555 D50 0.00669 0.00003 -0.00059 0.00235 0.00177 0.00847 D51 -0.00197 -0.00014 0.00065 -0.00899 -0.00833 -0.01031 D52 3.13480 0.00003 -0.00058 0.00382 0.00323 3.13803 D53 3.12579 -0.00024 0.00143 -0.01238 -0.01095 3.11485 D54 0.02107 -0.00004 -0.00120 0.00050 -0.00071 0.02036 D55 -0.01128 0.00015 0.00023 0.00732 0.00755 -0.00374 D56 3.13514 -0.00002 0.00147 -0.00553 -0.00406 3.13108 D57 -3.04860 -0.00009 -0.00226 -0.02872 -0.03098 -3.07958 D58 -0.93334 0.00010 -0.00165 -0.02632 -0.02796 -0.96130 D59 1.08991 0.00014 -0.00150 -0.02561 -0.02712 1.06279 D60 1.17276 -0.00035 -0.00190 -0.03369 -0.03558 1.13718 D61 -2.99516 -0.00016 -0.00128 -0.03129 -0.03256 -3.02772 D62 -0.97191 -0.00012 -0.00114 -0.03058 -0.03172 -1.00363 D63 -0.88152 -0.00019 -0.00015 -0.04110 -0.04125 -0.92277 D64 1.23374 -0.00001 0.00046 -0.03870 -0.03823 1.19551 D65 -3.02620 0.00003 0.00061 -0.03799 -0.03739 -3.06358 D66 1.27233 0.00019 -0.00317 0.00591 0.00274 1.27507 D67 -1.83547 -0.00007 -0.00276 -0.01236 -0.01512 -1.85059 D68 -2.92318 0.00008 -0.00425 0.00906 0.00481 -2.91838 D69 0.25220 -0.00018 -0.00384 -0.00922 -0.01305 0.23915 D70 -0.85406 0.00001 -0.00522 0.01307 0.00785 -0.84621 D71 2.32133 -0.00025 -0.00481 -0.00520 -0.01001 2.31132 D72 2.98841 0.00019 0.00342 0.01392 0.01733 3.00574 D73 0.89156 0.00008 0.00309 0.01035 0.01344 0.90500 D74 -1.16869 0.00004 0.00266 0.01203 0.01469 -1.15400 D75 0.89184 -0.00003 0.00320 0.01142 0.01462 0.90645 D76 -1.20501 -0.00014 0.00287 0.00785 0.01072 -1.19429 D77 3.01792 -0.00018 0.00244 0.00954 0.01197 3.02990 D78 -1.20377 0.00017 0.00341 0.01424 0.01765 -1.18612 D79 2.98256 0.00006 0.00308 0.01067 0.01375 2.99632 D80 0.92231 0.00002 0.00265 0.01236 0.01501 0.93732 D81 1.00935 0.00040 0.00192 0.03223 0.03397 1.04332 D82 3.08273 0.00008 0.00519 0.03054 0.03588 3.11861 D83 -1.07210 0.00027 0.00145 0.03959 0.04105 -1.03105 D84 3.09583 0.00019 0.00272 0.02651 0.02907 3.12490 D85 -1.11398 -0.00014 0.00600 0.02482 0.03098 -1.08300 D86 1.01438 0.00005 0.00226 0.03387 0.03615 1.05053 D87 -1.10898 0.00024 0.00099 0.03123 0.03205 -1.07693 D88 0.96440 -0.00008 0.00426 0.02954 0.03396 0.99836 D89 3.09276 0.00011 0.00052 0.03859 0.03912 3.13188 D90 2.95222 -0.00071 -0.00919 -0.06458 -0.07372 2.87850 D91 0.82682 -0.00150 -0.00712 -0.07826 -0.08518 0.74164 D92 -1.14093 -0.00092 -0.00760 -0.08729 -0.09473 -1.23565 D93 -1.24059 -0.00001 -0.00809 -0.05983 -0.06796 -1.30855 D94 2.91720 -0.00080 -0.00602 -0.07351 -0.07942 2.83778 D95 0.94945 -0.00022 -0.00651 -0.08254 -0.08897 0.86048 D96 0.88012 0.00003 -0.01194 -0.05623 -0.06811 0.81201 D97 -1.24528 -0.00076 -0.00987 -0.06991 -0.07957 -1.32485 D98 3.07016 -0.00018 -0.01036 -0.07894 -0.08912 2.98104 D99 -1.60863 -0.00039 -0.04114 0.00099 -0.04015 -1.64878 D100 0.38098 -0.00014 -0.03513 0.00825 -0.02693 0.35405 D101 2.47618 0.00012 -0.04058 0.02149 -0.01903 2.45715 D102 2.57165 -0.00086 -0.04253 -0.00083 -0.04337 2.52828 D103 -1.72193 -0.00061 -0.03651 0.00642 -0.03015 -1.75208 D104 0.37327 -0.00034 -0.04196 0.01966 -0.02225 0.35102 D105 0.42581 -0.00044 -0.04141 0.00337 -0.03799 0.38783 D106 2.41542 -0.00019 -0.03539 0.01063 -0.02477 2.39065 D107 -1.77256 0.00007 -0.04085 0.02387 -0.01687 -1.78943 D108 -0.82804 0.00061 0.03285 0.03353 0.06644 -0.76160 D109 -2.86521 0.00059 0.02821 0.02927 0.05776 -2.80745 D110 1.31824 0.00035 0.03220 0.02072 0.05289 1.37113 D111 1.32721 0.00054 0.03059 0.03991 0.07079 1.39800 D112 -0.70997 0.00052 0.02595 0.03565 0.06212 -0.64785 D113 -2.80970 0.00028 0.02994 0.02709 0.05724 -2.75246 D114 -3.00981 0.00039 0.03259 0.04799 0.08058 -2.92923 D115 1.23620 0.00037 0.02795 0.04372 0.07191 1.30811 D116 -0.86353 0.00013 0.03194 0.03517 0.06703 -0.79650 D117 0.00695 -0.00002 -0.00192 0.00556 0.00364 0.01059 D118 3.13738 0.00002 0.00037 0.00183 0.00220 3.13958 D119 -3.12846 0.00001 -0.00253 0.00782 0.00529 -3.12317 D120 0.00197 0.00005 -0.00024 0.00409 0.00385 0.00582 D121 0.00323 0.00017 0.00096 0.00166 0.00262 0.00585 D122 -3.12943 0.00013 -0.00087 0.00462 0.00374 -3.12569 D123 3.11522 -0.00001 0.00306 -0.00867 -0.00561 3.10961 D124 -0.01744 -0.00005 0.00123 -0.00571 -0.00449 -0.02193 Item Value Threshold Converged? Maximum Force 0.007138 0.002500 NO RMS Force 0.000647 0.001667 YES Maximum Displacement 0.310332 0.010000 NO RMS Displacement 0.072216 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.215164 0.000000 3 O 5.174181 2.709596 0.000000 4 O 6.068633 11.090175 10.322911 0.000000 5 O 3.083078 3.618569 3.175738 8.878799 0.000000 6 O 4.684948 9.480586 9.079375 2.224828 7.230040 7 N 5.186848 11.196524 10.142839 2.990577 8.227062 8 N 8.291340 7.053839 8.862847 12.361512 6.557035 9 N 5.129315 3.180657 4.308058 10.535138 2.344234 10 N 6.698089 5.135111 6.445836 11.925165 4.298031 11 N 7.125656 5.859122 7.770900 10.712935 5.644736 12 N 5.375435 3.738894 5.445611 9.565855 3.606165 13 C 4.169135 9.960884 8.915492 2.446033 7.208507 14 C 1.836518 7.423582 6.400939 4.273758 4.745890 15 C 2.755253 8.769585 7.757510 3.766826 5.797508 16 C 1.836940 4.679556 3.741073 6.775970 2.422906 17 C 4.465923 2.492965 2.909562 10.056541 1.426008 18 C 2.773713 3.675899 2.459412 8.275250 1.442972 19 C 4.819694 1.407392 2.384778 9.840242 2.333834 20 C 4.217028 2.455151 1.421383 9.196267 2.399987 21 C 4.832491 10.050072 9.334573 1.367395 7.651547 22 C 7.198172 5.851832 7.658093 11.364577 5.407937 23 C 5.447302 3.718747 5.284500 10.269691 3.193746 24 C 6.401555 4.862003 6.465456 11.175388 4.240701 25 C 5.966281 4.233697 5.231342 11.526612 3.267441 26 C 6.275509 4.909818 6.768295 9.846902 4.847927 27 H 6.655358 0.969843 3.664382 11.353642 4.061112 28 H 5.205206 3.608658 0.969525 10.121814 3.729505 29 H 6.262240 11.472829 10.486259 0.968300 9.175453 30 H 5.216524 11.372066 10.132452 3.881996 8.251831 31 H 6.099313 12.011720 10.947571 2.686226 9.151338 32 H 8.912888 7.804034 9.692579 12.572135 7.374949 33 H 8.545309 7.342627 9.022248 12.908036 6.696323 34 H 4.400204 10.032281 8.757671 2.617933 7.420252 35 H 2.428225 7.606474 6.283621 4.321278 5.160218 36 H 2.426043 7.230120 6.553300 3.991522 4.913335 37 H 2.855381 9.058280 7.811253 4.569919 5.867142 38 H 2.993530 8.837636 8.113302 4.069519 5.803414 39 H 2.420327 5.114567 3.845355 6.481222 3.364848 40 H 2.433052 4.469909 4.180646 6.687842 2.697185 41 H 5.116034 2.684650 2.693283 10.898641 2.084895 42 H 2.943884 4.368963 2.483103 8.542379 2.073711 43 H 4.644638 2.072601 3.316970 9.220068 2.625298 44 H 4.466713 2.907672 2.079720 8.770136 3.284215 45 H 6.228215 4.543012 5.132197 12.035678 3.478889 46 H 6.563103 5.350839 7.204756 9.483622 5.482686 6 7 8 9 10 6 O 0.000000 7 N 3.284948 0.000000 8 N 10.153822 11.866157 0.000000 9 N 8.626366 10.001946 4.624068 0.000000 10 N 9.876534 11.123433 3.059448 2.263187 0.000000 11 N 8.525388 10.683725 2.323258 4.045026 3.713864 12 N 7.524821 9.612962 4.167133 2.462509 3.588615 13 C 2.438085 1.470662 11.236242 9.050949 10.385318 14 C 3.167087 3.834417 9.472705 6.686977 8.267491 15 C 2.853951 2.449656 9.965317 7.639036 8.937016 16 C 5.385939 6.593249 8.110304 4.441027 6.427597 17 C 8.335523 9.583895 6.039012 1.441266 3.630135 18 C 6.872866 7.874227 7.819667 3.571646 5.679766 19 C 8.208769 9.817086 6.720419 2.526189 4.749138 20 C 7.826287 9.165699 8.055511 3.694378 5.949757 21 C 1.203238 2.416264 11.114582 9.279493 10.611284 22 C 9.179483 11.007031 1.350669 3.528027 2.553444 23 C 8.231253 9.948542 3.647815 1.385447 2.298921 24 C 9.064426 10.659379 2.417269 2.207528 1.383416 25 C 9.590291 10.715285 4.273667 1.384754 1.309530 26 C 7.720364 10.014328 3.540377 3.569378 4.027329 27 H 9.634479 11.536041 6.415593 3.104570 4.814992 28 H 9.067461 9.956308 9.736386 5.171061 7.312227 29 H 3.017471 2.820574 13.033364 10.974168 12.419655 30 H 4.186021 1.018054 12.165821 10.118297 11.221557 31 H 3.606234 1.017896 12.736945 10.932407 12.082785 32 H 10.348856 12.187318 1.005545 5.515346 4.061292 33 H 10.719579 12.205416 1.005214 4.727959 2.782543 34 H 3.169190 2.161505 11.960574 9.417393 10.916837 35 H 3.727629 4.114193 10.368987 7.256491 8.995784 36 H 2.563083 4.212041 9.135009 6.618675 8.208047 37 H 3.915750 2.625386 10.317400 7.815501 9.057195 38 H 2.692587 2.680349 9.251245 7.391779 8.470680 39 H 5.399740 6.558756 9.142225 5.399267 7.463410 40 H 5.084812 6.809264 7.499753 4.223136 6.162086 41 H 9.260527 10.284850 6.605957 2.053146 3.882178 42 H 7.333647 7.904066 8.630001 4.283388 6.275523 43 H 7.494510 9.386628 6.299990 2.681928 4.789601 44 H 7.524979 9.072522 8.665996 4.555435 6.815793 45 H 10.191444 11.054248 5.181782 2.147396 2.122822 46 H 7.394453 9.959267 4.378845 4.488526 5.111509 11 12 13 14 15 11 N 0.000000 12 N 2.414041 0.000000 13 C 9.871720 8.586684 0.000000 14 C 8.049623 6.406033 2.562331 0.000000 15 C 8.725080 7.387200 1.532586 1.531557 0.000000 16 C 6.666758 4.521443 5.347219 2.786645 4.179672 17 C 5.204463 3.148344 8.530152 6.037162 7.149670 18 C 6.631966 4.377385 6.709873 4.165095 5.441162 19 C 5.434103 3.099973 8.609162 6.069524 7.383523 20 C 6.731045 4.339357 7.903618 5.354198 6.754435 21 C 9.550500 8.404323 1.534306 3.114292 2.541921 22 C 1.346340 2.817168 10.261365 8.366472 8.990749 23 C 2.683175 1.341644 9.010708 6.778504 7.675610 24 C 2.374157 2.439783 9.859762 7.776397 8.494176 25 C 4.432295 3.523820 9.895332 7.633714 8.423222 26 C 1.341671 1.338073 9.069070 7.119862 7.958106 27 H 5.182071 3.263691 10.319966 7.827302 9.132453 28 H 8.595171 6.235495 8.716801 6.284985 7.645555 29 H 11.431977 10.175020 2.406588 4.455971 3.879185 30 H 11.110382 9.973269 2.051764 4.077237 2.668690 31 H 11.487107 10.437650 2.072466 4.615876 3.354135 32 H 2.511293 4.719652 11.595091 9.962630 10.398875 33 H 3.236524 4.772493 11.628492 9.849558 10.296960 34 H 10.534521 9.053064 1.109956 2.740654 2.157185 35 H 8.894338 7.080359 2.766901 1.097869 2.177381 36 H 7.520721 5.942335 2.875623 1.093580 2.163372 37 H 9.265265 7.893867 2.139877 2.162075 1.098398 38 H 8.090299 7.011407 2.144620 2.166669 1.093427 39 H 7.596155 5.396546 5.215699 2.778521 4.277454 40 H 5.853142 3.743391 5.543003 3.085569 4.449393 41 H 6.047340 4.132563 9.260096 6.767978 7.857886 42 H 7.608218 5.408557 6.801886 4.363634 5.542029 43 H 4.723089 2.319554 8.166147 5.700757 7.001878 44 H 7.107892 4.696841 7.723733 5.247156 6.736975 45 H 5.508241 4.511298 10.263313 7.990092 8.761591 46 H 2.056842 2.058811 8.972841 7.146617 8.004580 16 17 18 19 20 16 C 0.000000 17 C 3.502072 0.000000 18 C 1.526019 2.340778 0.000000 19 C 3.342969 1.541662 2.396282 0.000000 20 C 2.590491 2.360479 1.556966 1.527793 0.000000 21 C 5.678775 8.853717 7.161330 8.752835 8.181748 22 C 6.864473 4.884311 6.596671 5.450397 6.780902 23 C 4.788637 2.554318 4.308508 3.109509 4.408524 24 C 6.009418 3.624204 5.511508 4.410498 5.712488 25 C 5.567163 2.504929 4.619224 3.787486 4.863132 26 C 5.593514 4.449867 5.636687 4.406639 5.637072 27 H 5.176616 2.856518 4.321026 1.925595 3.242001 28 H 3.829613 3.741095 2.729132 3.230637 1.953930 29 H 7.034443 10.404787 8.492980 10.213523 9.447932 30 H 6.742742 9.649682 7.904201 9.983875 9.263331 31 H 7.401710 10.495113 8.729788 10.649595 9.963624 32 H 8.756246 6.902318 8.587166 7.478599 8.815365 33 H 8.455246 6.164817 8.040139 7.024749 8.332236 34 H 5.393813 8.739696 6.725873 8.718967 7.842717 35 H 2.992316 6.422629 4.302661 6.315118 5.366118 36 H 2.862048 6.066522 4.365352 5.918516 5.356838 37 H 4.488921 7.276020 5.544237 7.666643 6.959580 38 H 4.476424 7.107938 5.697961 7.443409 7.030273 39 H 1.097024 4.332663 2.148261 3.915025 2.841064 40 H 1.095760 3.523816 2.166549 3.162651 2.826059 41 H 4.222699 1.096876 2.829699 2.174169 2.715735 42 H 2.157033 2.998229 1.098656 3.247248 2.174792 43 H 3.171662 2.135889 2.722225 1.095189 2.144584 44 H 2.664384 3.336758 2.221370 2.193935 1.097681 45 H 5.893649 2.772960 4.765933 4.167898 5.035774 46 H 5.804760 5.177552 6.060261 4.871479 5.986480 21 22 23 24 25 21 C 0.000000 22 C 10.127362 0.000000 23 C 9.031153 2.386775 0.000000 24 C 9.900307 1.410625 1.397714 0.000000 25 C 10.225190 3.513288 2.206147 2.118248 0.000000 26 C 8.719332 2.307740 2.221288 2.664210 4.357991 27 H 10.303126 5.235035 3.331669 4.390656 4.126452 28 H 9.205050 8.520050 6.135253 7.335430 6.082146 29 H 1.933784 12.022226 10.815742 11.746108 11.947894 30 H 3.316419 11.324161 10.190141 10.878353 10.755174 31 H 2.608841 11.875214 10.841906 11.573837 11.682887 32 H 11.365172 2.039489 4.425935 3.317929 5.257867 33 H 11.624476 2.049533 4.002985 2.628750 4.084825 34 H 2.143183 10.922161 9.484433 10.428754 10.314490 35 H 3.414767 9.216482 7.465495 8.549391 8.249012 36 H 2.848280 7.998245 6.512127 7.546289 7.666580 37 H 3.468948 9.385712 8.013596 8.777550 8.479855 38 H 2.742256 8.356698 7.288260 7.979304 8.103909 39 H 5.538476 7.872100 5.765955 7.034901 6.555892 40 H 5.591923 6.218385 4.265607 5.526085 5.457476 41 H 9.701147 5.564229 3.370697 4.213308 2.605347 42 H 7.458169 7.464797 5.195994 6.300762 5.128184 43 H 8.144476 4.970184 2.757298 4.146462 4.058302 44 H 7.867937 7.346982 5.045748 6.413900 5.811557 45 H 10.730957 4.543574 3.232666 3.172057 1.080148 46 H 8.449262 3.267138 3.207265 3.748879 5.391008 26 27 28 29 30 26 C 0.000000 27 H 4.287577 0.000000 28 H 7.551085 4.563305 0.000000 29 H 10.545861 11.806693 10.204083 0.000000 30 H 10.461813 11.770227 9.902928 3.552016 0.000000 31 H 10.797757 12.348643 10.721922 2.356622 1.638469 32 H 3.845369 7.113263 10.558347 13.292445 12.547293 33 H 4.352514 6.767067 9.898653 13.537220 12.430084 34 H 9.642216 10.472244 8.444259 2.248225 2.446124 35 H 7.885098 8.107716 6.007778 4.319120 4.265036 36 H 6.536518 7.532933 6.521025 4.382429 4.676936 37 H 8.552783 9.489905 7.648408 4.499427 2.405955 38 H 7.441543 9.099406 8.124622 4.370547 3.027701 39 H 6.450826 5.694349 3.687370 6.652121 6.709710 40 H 4.710323 4.786207 4.429828 7.087067 7.104200 41 H 5.401381 3.193988 3.530434 11.183456 10.262471 42 H 6.674162 5.122219 2.461478 8.641320 7.800246 43 H 3.564592 2.167507 4.049954 9.675692 9.655823 44 H 5.900463 3.610523 2.277140 9.027279 9.245993 45 H 5.419471 4.607055 5.932735 12.385243 10.999007 46 H 1.084987 4.722378 7.927614 10.233261 10.497118 31 32 33 34 35 31 H 0.000000 32 H 13.018673 0.000000 33 H 13.109646 1.743304 0.000000 34 H 2.484612 12.366631 12.346678 0.000000 35 H 4.768805 10.891376 10.738963 2.484260 0.000000 36 H 4.892056 9.549218 9.612724 3.169054 1.779089 37 H 3.579009 10.815811 10.550270 2.511863 2.563735 38 H 3.613574 9.627291 9.592007 3.053634 3.078537 39 H 7.275317 9.768192 9.514086 5.049587 2.580927 40 H 7.584959 8.069071 7.953456 5.716850 3.478818 41 H 11.210507 7.527891 6.593270 9.405198 7.061836 42 H 8.762966 9.439420 8.758130 6.707993 4.334099 43 H 10.189070 6.959484 6.742361 8.354598 6.049139 44 H 9.793582 9.351583 9.040608 7.584525 5.136869 45 H 12.039709 6.182330 4.849532 10.619798 8.527482 46 H 10.670838 4.493167 5.268450 9.537861 7.884196 36 37 38 39 40 36 H 0.000000 37 H 3.064142 0.000000 38 H 2.461482 1.767291 0.000000 39 H 2.873684 4.601926 4.796312 0.000000 40 H 2.766415 4.968189 4.560749 1.781999 0.000000 41 H 6.916271 7.861446 7.880687 4.946706 4.436286 42 H 4.800053 5.445182 5.930089 2.475812 3.070066 43 H 5.373639 7.425827 6.975430 3.796705 2.641738 44 H 5.119645 7.057887 7.087747 2.563833 2.754065 45 H 8.153517 8.692020 8.520878 6.829674 5.971244 46 H 6.423963 8.713364 7.501003 6.545001 4.807420 41 42 43 44 45 41 H 0.000000 42 H 3.137275 0.000000 43 H 3.046983 3.755685 0.000000 44 H 3.785845 2.827321 2.428002 0.000000 45 H 2.446531 5.055478 4.666125 6.072325 0.000000 46 H 6.176482 7.138109 3.894363 6.056035 6.436930 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.949546 0.817119 -1.073677 2 8 0 -3.368556 2.612516 1.595142 3 8 0 -1.631647 4.272729 0.342645 4 8 0 7.053417 -1.178347 1.533412 5 8 0 -1.070943 1.418917 -0.932770 6 8 0 4.964452 -1.897104 1.269840 7 7 0 6.702493 -1.227761 -1.436093 8 7 0 -4.812277 -3.951990 -0.544850 9 7 0 -3.140525 0.358314 -0.637156 10 7 0 -4.416876 -1.158728 -1.728727 11 7 0 -3.455395 -3.232509 1.198348 12 7 0 -2.508354 -1.014644 1.306885 13 6 0 5.871089 -0.471251 -0.487775 14 6 0 3.529059 0.522840 -0.184107 15 6 0 4.456053 -0.326824 -1.058419 16 6 0 1.014240 1.628610 0.283170 17 6 0 -2.407041 1.586772 -0.463550 18 6 0 -0.207296 2.361674 -0.263821 19 6 0 -2.224279 2.056332 0.993444 20 6 0 -1.079990 3.054309 0.823747 21 6 0 5.879512 -1.247572 0.835612 22 6 0 -4.065315 -2.981409 0.024646 23 6 0 -3.112618 -0.795517 0.129236 24 6 0 -3.910319 -1.709391 -0.565108 25 6 0 -3.931285 0.057433 -1.733382 26 6 0 -2.732003 -2.253013 1.761706 27 1 0 -3.873313 1.874569 1.970975 28 1 0 -0.922080 4.932538 0.308807 29 1 0 7.653828 -0.536169 1.127556 30 1 0 6.780700 -0.713003 -2.310931 31 1 0 7.646796 -1.360705 -1.080103 32 1 0 -4.855969 -4.856708 -0.108160 33 1 0 -5.227548 -3.805772 -1.448523 34 1 0 6.268108 0.543332 -0.275644 35 1 0 3.994239 1.489213 0.050510 36 1 0 3.320464 0.000327 0.753649 37 1 0 4.542215 0.130482 -2.053369 38 1 0 4.035116 -1.327078 -1.192157 39 1 0 1.673212 2.354935 0.774767 40 1 0 0.709709 0.875897 1.018951 41 1 0 -2.928153 2.360101 -1.041082 42 1 0 0.115661 3.118556 -0.991745 43 1 0 -1.855530 1.196406 1.562646 44 1 0 -0.530026 3.221177 1.758945 45 1 0 -4.112781 0.794959 -2.501390 46 1 0 -2.263466 -2.503378 2.707744 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2466844 0.0822725 0.0693350 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2502.9602238659 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31739161 A.U. after 12 cycles Convg = 0.6989D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003135047 RMS 0.000628808 Step number 9 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.59D-01 RLast= 4.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00189 0.00231 0.00243 0.00280 0.00289 Eigenvalues --- 0.00342 0.00697 0.00743 0.01079 0.01252 Eigenvalues --- 0.01340 0.01368 0.01846 0.02088 0.02130 Eigenvalues --- 0.02174 0.02221 0.02264 0.02324 0.02362 Eigenvalues --- 0.02373 0.02501 0.02735 0.02908 0.03044 Eigenvalues --- 0.03297 0.03591 0.03787 0.04105 0.04168 Eigenvalues --- 0.04268 0.04748 0.04802 0.04931 0.04946 Eigenvalues --- 0.05044 0.05240 0.05271 0.05355 0.05660 Eigenvalues --- 0.05671 0.05718 0.05749 0.06061 0.06746 Eigenvalues --- 0.06954 0.07680 0.08382 0.08541 0.09684 Eigenvalues --- 0.11042 0.11136 0.12266 0.12940 0.13614 Eigenvalues --- 0.13912 0.15606 0.15766 0.15981 0.16000 Eigenvalues --- 0.16000 0.16001 0.16016 0.16018 0.16036 Eigenvalues --- 0.16102 0.16720 0.17413 0.18151 0.18359 Eigenvalues --- 0.20267 0.21942 0.22049 0.22383 0.23519 Eigenvalues --- 0.23861 0.24355 0.24860 0.24987 0.25007 Eigenvalues --- 0.25035 0.25207 0.25348 0.25584 0.25748 Eigenvalues --- 0.25841 0.26368 0.27190 0.27370 0.27623 Eigenvalues --- 0.27849 0.28336 0.33895 0.34033 0.34255 Eigenvalues --- 0.34307 0.34343 0.34361 0.34457 0.34504 Eigenvalues --- 0.34580 0.34602 0.34783 0.34962 0.36713 Eigenvalues --- 0.38693 0.39351 0.39874 0.40385 0.40999 Eigenvalues --- 0.41458 0.43071 0.43959 0.43973 0.44163 Eigenvalues --- 0.44820 0.49421 0.50322 0.50926 0.51268 Eigenvalues --- 0.51321 0.51642 0.52948 0.53812 0.55699 Eigenvalues --- 0.55937 0.61035 0.62971 0.64693 0.71776 Eigenvalues --- 0.82575 0.973461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.876 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.83811 0.16189 Cosine: 0.876 > 0.500 Length: 1.142 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.06798527 RMS(Int)= 0.00045410 Iteration 2 RMS(Cart)= 0.00172942 RMS(Int)= 0.00007130 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00007130 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47052 0.00073 0.00066 0.00144 0.00210 3.47261 R2 3.47131 0.00091 0.00072 0.00208 0.00280 3.47411 R3 2.65959 0.00021 -0.00036 -0.00023 -0.00058 2.65900 R4 1.83274 -0.00025 -0.00016 -0.00010 -0.00027 1.83247 R5 2.68602 0.00058 -0.00091 0.00301 0.00210 2.68813 R6 1.83214 -0.00035 -0.00011 -0.00038 -0.00049 1.83165 R7 2.58400 -0.00133 0.00285 -0.00328 -0.00043 2.58357 R8 1.82982 0.00314 0.00117 0.00160 0.00277 1.83259 R9 2.69476 -0.00138 -0.00103 0.00007 -0.00091 2.69385 R10 2.72682 -0.00052 -0.00015 0.00016 -0.00015 2.72667 R11 2.27379 -0.00094 -0.00043 -0.00130 -0.00172 2.27207 R12 2.77915 0.00112 -0.00103 0.00292 0.00190 2.78105 R13 1.92384 0.00011 -0.00009 0.00030 0.00021 1.92405 R14 1.92354 0.00011 -0.00014 0.00034 0.00019 1.92374 R15 2.55239 0.00163 0.00032 0.00136 0.00168 2.55408 R16 1.90020 0.00254 0.00070 0.00214 0.00284 1.90304 R17 1.89958 0.00252 0.00070 0.00210 0.00280 1.90238 R18 2.72360 0.00208 0.00018 0.00438 0.00456 2.72816 R19 2.61811 0.00261 0.00091 0.00297 0.00388 2.62199 R20 2.61681 0.00146 0.00044 0.00138 0.00183 2.61864 R21 2.61428 0.00111 0.00077 0.00023 0.00101 2.61528 R22 2.47465 -0.00182 -0.00031 -0.00271 -0.00302 2.47164 R23 2.54421 -0.00066 0.00006 -0.00051 -0.00045 2.54376 R24 2.53539 -0.00091 -0.00010 -0.00181 -0.00190 2.53349 R25 2.53534 0.00021 -0.00010 0.00155 0.00144 2.53678 R26 2.52859 -0.00064 -0.00011 -0.00014 -0.00025 2.52834 R27 2.89617 -0.00003 0.00004 0.00006 0.00010 2.89627 R28 2.89942 0.00166 0.00221 0.00026 0.00246 2.90188 R29 2.09751 0.00025 0.00014 0.00032 0.00047 2.09798 R30 2.89422 -0.00001 -0.00029 0.00059 0.00030 2.89452 R31 2.07467 0.00026 -0.00003 0.00057 0.00054 2.07521 R32 2.06657 -0.00028 -0.00008 -0.00020 -0.00028 2.06629 R33 2.07567 0.00007 -0.00001 0.00024 0.00024 2.07591 R34 2.06628 0.00002 0.00004 -0.00018 -0.00014 2.06614 R35 2.88376 -0.00003 -0.00095 0.00252 0.00157 2.88533 R36 2.07307 0.00011 -0.00009 0.00039 0.00029 2.07336 R37 2.07069 -0.00005 0.00003 -0.00027 -0.00023 2.07045 R38 2.91332 -0.00048 -0.00072 0.00130 0.00077 2.91409 R39 2.07280 0.00048 0.00051 -0.00040 0.00011 2.07291 R40 2.94224 -0.00088 0.00198 -0.00785 -0.00602 2.93622 R41 2.07616 -0.00016 0.00006 -0.00093 -0.00086 2.07530 R42 2.88711 -0.00039 -0.00031 -0.00102 -0.00126 2.88585 R43 2.06961 -0.00024 0.00022 -0.00126 -0.00103 2.06858 R44 2.07432 0.00041 0.00020 0.00044 0.00064 2.07495 R45 2.66570 0.00026 -0.00005 0.00049 0.00043 2.66613 R46 2.64130 0.00020 -0.00008 0.00046 0.00038 2.64168 R47 2.04118 0.00178 0.00072 0.00196 0.00268 2.04386 R48 2.05033 0.00196 0.00093 0.00201 0.00294 2.05327 A1 1.72229 0.00096 -0.00011 0.00349 0.00338 1.72567 A2 1.86307 0.00037 0.00093 -0.00009 0.00084 1.86391 A3 1.88718 -0.00041 0.00028 -0.00157 -0.00129 1.88589 A4 1.93051 -0.00099 -0.00099 -0.00551 -0.00650 1.92401 A5 1.90852 -0.00031 -0.00261 0.00652 0.00321 1.91173 A6 1.91500 -0.00005 0.00083 -0.00188 -0.00105 1.91395 A7 1.94564 0.00048 0.00053 0.00160 0.00214 1.94777 A8 1.87057 -0.00030 0.00050 -0.00222 -0.00172 1.86885 A9 2.07997 -0.00019 -0.00007 -0.00142 -0.00154 2.07843 A10 2.09785 0.00002 0.00009 -0.00084 -0.00079 2.09706 A11 2.09825 0.00013 0.00018 0.00002 0.00015 2.09840 A12 2.25618 0.00205 0.00030 0.00759 0.00786 2.26404 A13 2.17873 -0.00147 -0.00036 -0.00626 -0.00662 2.17210 A14 1.84259 -0.00059 -0.00001 -0.00234 -0.00236 1.84023 A15 1.80995 0.00007 -0.00023 -0.00046 -0.00070 1.80925 A16 2.06479 -0.00077 -0.00044 -0.00222 -0.00266 2.06213 A17 1.95437 -0.00138 -0.00079 -0.00205 -0.00284 1.95153 A18 1.90747 -0.00043 0.00018 -0.00137 -0.00119 1.90627 A19 1.86795 0.00018 -0.00049 0.00125 0.00076 1.86871 A20 1.97276 0.00028 0.00120 0.00145 0.00265 1.97541 A21 1.95401 0.00015 -0.00042 -0.00124 -0.00166 1.95235 A22 1.89154 -0.00000 0.00010 -0.00048 -0.00038 1.89117 A23 1.87098 -0.00016 -0.00060 0.00043 -0.00017 1.87081 A24 1.91022 0.00039 -0.00012 0.00242 0.00229 1.91251 A25 1.90380 -0.00022 -0.00028 -0.00041 -0.00070 1.90311 A26 1.90484 0.00000 -0.00001 -0.00032 -0.00033 1.90451 A27 1.93249 0.00002 -0.00001 0.00096 0.00095 1.93344 A28 1.91761 -0.00029 0.00007 -0.00162 -0.00155 1.91606 A29 1.89456 0.00009 0.00037 -0.00107 -0.00071 1.89386 A30 1.98075 0.00031 0.00005 -0.00008 -0.00003 1.98072 A31 1.87977 -0.00022 -0.00042 0.00002 -0.00040 1.87937 A32 1.89102 -0.00009 0.00006 -0.00025 -0.00019 1.89083 A33 1.91092 -0.00010 -0.00018 0.00066 0.00048 1.91141 A34 1.92230 0.00004 0.00043 -0.00006 0.00036 1.92267 A35 1.87577 0.00005 0.00005 -0.00031 -0.00027 1.87550 A36 1.93373 0.00098 0.00083 0.00235 0.00317 1.93691 A37 1.89403 -0.00027 0.00011 -0.00172 -0.00161 1.89243 A38 1.91137 -0.00005 -0.00006 0.00064 0.00058 1.91196 A39 1.90013 -0.00028 0.00024 -0.00157 -0.00132 1.89880 A40 1.92646 -0.00058 -0.00117 0.00069 -0.00048 1.92597 A41 1.89742 0.00019 0.00006 -0.00050 -0.00045 1.89698 A42 1.91438 -0.00056 0.00060 -0.00203 -0.00139 1.91300 A43 1.80879 0.00021 -0.00285 0.00935 0.00645 1.81524 A44 1.93357 0.00048 0.00221 -0.00183 0.00035 1.93393 A45 2.01948 0.00056 0.00053 0.00210 0.00265 2.02213 A46 1.87101 -0.00041 -0.00011 -0.00522 -0.00534 1.86567 A47 1.91685 -0.00025 -0.00026 -0.00216 -0.00243 1.91443 A48 1.90860 0.00009 -0.00070 0.00253 0.00202 1.91062 A49 1.85355 0.00043 -0.00037 -0.00056 -0.00136 1.85219 A50 1.89535 -0.00044 0.00067 -0.00479 -0.00402 1.89132 A51 1.99544 -0.00027 0.00102 -0.00298 -0.00179 1.99365 A52 1.91041 0.00041 0.00125 -0.00003 0.00112 1.91153 A53 1.89769 -0.00025 -0.00192 0.00561 0.00376 1.90145 A54 2.01311 -0.00050 0.00121 -0.00782 -0.00660 2.00650 A55 1.98046 -0.00017 -0.00027 -0.00210 -0.00237 1.97809 A56 1.94105 0.00059 0.00202 0.00517 0.00721 1.94826 A57 1.75460 -0.00014 -0.00317 -0.00024 -0.00345 1.75115 A58 1.86706 0.00046 -0.00014 0.00751 0.00738 1.87444 A59 1.89488 -0.00028 -0.00020 -0.00254 -0.00275 1.89213 A60 1.94169 0.00036 0.00037 0.00351 0.00398 1.94567 A61 1.88267 0.00022 -0.00035 -0.00044 -0.00065 1.88202 A62 1.93105 0.00034 0.00176 0.00529 0.00698 1.93803 A63 1.77911 -0.00057 -0.00363 -0.00095 -0.00494 1.77416 A64 1.96267 0.00010 0.00102 -0.00261 -0.00151 1.96116 A65 1.96051 -0.00051 0.00035 -0.00533 -0.00489 1.95562 A66 2.08984 0.00023 0.00033 -0.00016 0.00016 2.09000 A67 2.00343 -0.00052 -0.00109 -0.00056 -0.00166 2.00176 A68 2.18981 0.00029 0.00071 0.00065 0.00135 2.19117 A69 2.07612 -0.00021 -0.00004 -0.00098 -0.00102 2.07510 A70 2.13231 -0.00011 0.00006 -0.00053 -0.00047 2.13184 A71 2.07473 0.00032 -0.00001 0.00151 0.00149 2.07622 A72 2.25319 0.00025 -0.00002 0.00005 0.00002 2.25321 A73 1.83199 -0.00078 -0.00038 -0.00010 -0.00048 1.83151 A74 2.19729 0.00053 0.00044 0.00022 0.00065 2.19794 A75 2.30549 -0.00006 -0.00033 0.00035 0.00002 2.30551 A76 1.94611 0.00056 0.00039 0.00044 0.00082 1.94693 A77 2.03153 -0.00050 -0.00005 -0.00077 -0.00083 2.03071 A78 1.99405 0.00073 0.00023 0.00239 0.00263 1.99668 A79 2.10652 -0.00097 -0.00068 -0.00405 -0.00474 2.10179 A80 2.18259 0.00023 0.00044 0.00168 0.00212 2.18471 A81 2.24344 0.00181 0.00086 0.00344 0.00430 2.24774 A82 2.01583 -0.00092 -0.00031 -0.00206 -0.00237 2.01346 A83 2.02390 -0.00089 -0.00055 -0.00136 -0.00191 2.02199 D1 3.01490 -0.00011 0.00055 -0.01539 -0.01483 3.00006 D2 -1.15156 0.00002 0.00029 -0.01297 -0.01268 -1.16424 D3 0.91576 0.00000 0.00055 -0.01468 -0.01413 0.90163 D4 2.85125 0.00007 0.00913 -0.00921 -0.00008 2.85118 D5 0.76601 -0.00000 0.00827 -0.00762 0.00065 0.76666 D6 -1.30283 -0.00004 0.00817 -0.00637 0.00179 -1.30103 D7 1.51236 0.00051 0.00627 0.01998 0.02622 1.53858 D8 -2.75981 -0.00015 0.00277 0.01263 0.01542 -2.74439 D9 -0.61745 -0.00020 0.00387 0.01168 0.01555 -0.60190 D10 -1.29098 -0.00010 -0.00721 0.01631 0.00894 -1.28204 D11 3.05472 0.00028 -0.00292 0.01594 0.01317 3.06789 D12 0.90394 0.00055 -0.00424 0.01949 0.01527 0.91921 D13 -3.01501 -0.00053 -0.00028 -0.00329 -0.00357 -3.01858 D14 0.14153 0.00001 0.00242 0.00204 0.00446 0.14599 D15 -2.70676 -0.00028 -0.00993 0.05234 0.04240 -2.66436 D16 -0.54054 0.00022 -0.01066 0.05933 0.04868 -0.49187 D17 1.51435 0.00028 -0.01154 0.06115 0.04961 1.56396 D18 2.27863 -0.00068 0.00445 -0.07150 -0.06702 2.21161 D19 0.11732 -0.00068 0.00385 -0.06903 -0.06520 0.05213 D20 -1.92085 -0.00040 0.00595 -0.07290 -0.06688 -1.98773 D21 1.09350 -0.00003 -0.00064 0.00403 0.00339 1.09689 D22 -3.07030 0.00001 -0.00133 0.00249 0.00115 -3.06915 D23 -1.01451 0.00009 -0.00170 0.00464 0.00295 -1.01155 D24 -3.12034 -0.00013 0.00085 0.00106 0.00190 -3.11844 D25 -1.00096 -0.00009 0.00016 -0.00048 -0.00033 -1.00129 D26 1.05484 -0.00001 -0.00020 0.00167 0.00147 1.05631 D27 -0.05908 -0.00024 -0.00254 -0.00912 -0.01166 -0.07074 D28 3.09035 -0.00027 -0.00281 -0.00896 -0.01177 3.07858 D29 -3.07311 0.00009 -0.00441 0.01089 0.00648 -3.06663 D30 0.07632 0.00006 -0.00468 0.01105 0.00637 0.08269 D31 1.36618 -0.00003 -0.00675 0.02876 0.02199 1.38817 D32 -0.67153 -0.00026 -0.00388 0.01686 0.01299 -0.65854 D33 -2.81647 -0.00001 -0.00381 0.02229 0.01848 -2.79800 D34 -1.64406 0.00016 -0.00603 0.04062 0.03459 -1.60948 D35 2.60141 -0.00007 -0.00316 0.02873 0.02558 2.62699 D36 0.45647 0.00019 -0.00309 0.03415 0.03107 0.48754 D37 0.14023 -0.00004 -0.00052 0.00093 0.00045 0.14068 D38 -3.04086 0.00017 0.00088 0.00536 0.00629 -3.03457 D39 -3.11319 -0.00030 -0.00117 -0.00957 -0.01074 -3.12394 D40 -0.01110 -0.00009 0.00023 -0.00514 -0.00490 -0.01600 D41 3.05002 0.00013 -0.00051 -0.00415 -0.00460 3.04542 D42 -0.09883 0.00015 -0.00110 -0.00121 -0.00227 -0.10110 D43 0.01388 0.00009 0.00004 0.00463 0.00466 0.01855 D44 -3.13497 0.00010 -0.00055 0.00758 0.00700 -3.12798 D45 3.13170 0.00004 0.00066 0.00049 0.00115 3.13285 D46 0.00224 -0.00004 0.00044 -0.00168 -0.00126 0.00099 D47 -0.00998 -0.00003 -0.00029 -0.00187 -0.00215 -0.01213 D48 3.13925 -0.00005 0.00034 -0.00494 -0.00458 3.13467 D49 -3.12555 -0.00013 -0.00055 -0.00122 -0.00176 -3.12731 D50 0.00847 -0.00009 -0.00029 -0.00138 -0.00167 0.00680 D51 -0.01031 0.00024 0.00135 0.00259 0.00394 -0.00637 D52 3.13803 -0.00023 -0.00052 -0.00086 -0.00138 3.13665 D53 3.11485 0.00013 0.00177 -0.00046 0.00131 3.11616 D54 0.02036 -0.00009 0.00012 -0.00574 -0.00563 0.01473 D55 -0.00374 -0.00014 -0.00122 0.00085 -0.00037 -0.00410 D56 3.13108 0.00033 0.00066 0.00431 0.00497 3.13606 D57 -3.07958 0.00018 0.00502 0.00776 0.01278 -3.06681 D58 -0.96130 0.00010 0.00453 0.00857 0.01309 -0.94821 D59 1.06279 -0.00000 0.00439 0.00808 0.01247 1.07526 D60 1.13718 0.00014 0.00576 0.00787 0.01363 1.15081 D61 -3.02772 0.00006 0.00527 0.00867 0.01394 -3.01378 D62 -1.00363 -0.00004 0.00513 0.00819 0.01332 -0.99031 D63 -0.92277 0.00025 0.00668 0.00838 0.01506 -0.90772 D64 1.19551 0.00017 0.00619 0.00918 0.01537 1.21088 D65 -3.06358 0.00007 0.00605 0.00870 0.01475 -3.04884 D66 1.27507 -0.00007 -0.00044 0.00171 0.00127 1.27634 D67 -1.85059 0.00050 0.00245 0.00741 0.00985 -1.84074 D68 -2.91838 -0.00040 -0.00078 0.00010 -0.00068 -2.91905 D69 0.23915 0.00017 0.00211 0.00579 0.00791 0.24706 D70 -0.84621 -0.00042 -0.00127 -0.00092 -0.00219 -0.84840 D71 2.31132 0.00015 0.00162 0.00477 0.00639 2.31771 D72 3.00574 -0.00016 -0.00281 -0.00313 -0.00594 2.99981 D73 0.90500 -0.00002 -0.00218 -0.00358 -0.00575 0.89925 D74 -1.15400 -0.00004 -0.00238 -0.00356 -0.00593 -1.15993 D75 0.90645 -0.00015 -0.00237 -0.00479 -0.00715 0.89930 D76 -1.19429 -0.00001 -0.00174 -0.00523 -0.00697 -1.20126 D77 3.02990 -0.00003 -0.00194 -0.00521 -0.00715 3.02275 D78 -1.18612 -0.00009 -0.00286 -0.00302 -0.00588 -1.19200 D79 2.99632 0.00005 -0.00223 -0.00347 -0.00569 2.99062 D80 0.93732 0.00002 -0.00243 -0.00345 -0.00588 0.93144 D81 1.04332 -0.00020 -0.00550 0.00419 -0.00116 1.04217 D82 3.11861 0.00024 -0.00581 0.00333 -0.00262 3.11599 D83 -1.03105 0.00004 -0.00665 0.00852 0.00187 -1.02919 D84 3.12490 -0.00012 -0.00471 0.00251 -0.00204 3.12286 D85 -1.08300 0.00033 -0.00502 0.00165 -0.00351 -1.08651 D86 1.05053 0.00012 -0.00585 0.00684 0.00098 1.05150 D87 -1.07693 -0.00040 -0.00519 0.00134 -0.00369 -1.08062 D88 0.99836 0.00004 -0.00550 0.00048 -0.00516 0.99320 D89 3.13188 -0.00017 -0.00633 0.00567 -0.00067 3.13121 D90 2.87850 -0.00012 0.01193 -0.03282 -0.02093 2.85757 D91 0.74164 0.00045 0.01379 -0.02601 -0.01234 0.72931 D92 -1.23565 0.00066 0.01533 -0.02562 -0.01034 -1.24599 D93 -1.30855 -0.00035 0.01100 -0.02764 -0.01662 -1.32518 D94 2.83778 0.00022 0.01286 -0.02083 -0.00803 2.82974 D95 0.86048 0.00044 0.01440 -0.02044 -0.00603 0.85445 D96 0.81201 -0.00068 0.01103 -0.03474 -0.02369 0.78832 D97 -1.32485 -0.00011 0.01288 -0.02793 -0.01510 -1.33995 D98 2.98104 0.00010 0.01443 -0.02754 -0.01309 2.96794 D99 -1.64878 0.00070 0.00650 0.04978 0.05635 -1.59243 D100 0.35405 0.00080 0.00436 0.05022 0.05463 0.40868 D101 2.45715 -0.00010 0.00308 0.04205 0.04515 2.50230 D102 2.52828 0.00045 0.00702 0.04880 0.05585 2.58412 D103 -1.75208 0.00055 0.00488 0.04925 0.05413 -1.69796 D104 0.35102 -0.00036 0.00360 0.04107 0.04465 0.39567 D105 0.38783 0.00030 0.00615 0.04667 0.05280 0.44063 D106 2.39065 0.00040 0.00401 0.04712 0.05108 2.44173 D107 -1.78943 -0.00051 0.00273 0.03895 0.04160 -1.74783 D108 -0.76160 0.00051 -0.01076 -0.00068 -0.01146 -0.77306 D109 -2.80745 0.00029 -0.00935 -0.00401 -0.01336 -2.82081 D110 1.37113 0.00077 -0.00856 0.00225 -0.00628 1.36485 D111 1.39800 -0.00027 -0.01146 -0.01134 -0.02281 1.37519 D112 -0.64785 -0.00049 -0.01006 -0.01468 -0.02470 -0.67255 D113 -2.75246 -0.00001 -0.00927 -0.00841 -0.01763 -2.77009 D114 -2.92923 0.00008 -0.01305 -0.00400 -0.01707 -2.94630 D115 1.30811 -0.00014 -0.01164 -0.00733 -0.01897 1.28914 D116 -0.79650 0.00034 -0.01085 -0.00106 -0.01189 -0.80839 D117 0.01059 -0.00018 -0.00059 -0.00525 -0.00585 0.00475 D118 3.13958 -0.00009 -0.00036 -0.00298 -0.00334 3.13624 D119 -3.12317 -0.00021 -0.00086 -0.00508 -0.00594 -3.12911 D120 0.00582 -0.00012 -0.00062 -0.00281 -0.00344 0.00239 D121 0.00585 0.00009 -0.00042 0.00442 0.00400 0.00985 D122 -3.12569 0.00002 -0.00061 0.00261 0.00201 -3.12368 D123 3.10961 0.00028 0.00091 0.00866 0.00958 3.11919 D124 -0.02193 0.00021 0.00073 0.00685 0.00758 -0.01435 Item Value Threshold Converged? Maximum Force 0.003135 0.002500 NO RMS Force 0.000629 0.001667 YES Maximum Displacement 0.306736 0.010000 NO RMS Displacement 0.069026 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.188565 0.000000 3 O 5.191007 2.710973 0.000000 4 O 6.074317 11.025706 10.365015 0.000000 5 O 3.090140 3.617002 3.143273 8.891949 0.000000 6 O 4.702787 9.417803 9.117906 2.223958 7.253667 7 N 5.188333 11.150216 10.178393 2.992141 8.234491 8 N 8.193298 7.080524 8.859782 12.139897 6.564322 9 N 5.084845 3.187100 4.294826 10.448133 2.344674 10 N 6.626964 5.157467 6.431009 11.790073 4.284966 11 N 7.026122 5.884258 7.779632 10.482250 5.669381 12 N 5.296266 3.755399 5.456372 9.401737 3.638460 13 C 4.171398 9.912102 8.954079 2.445671 7.217265 14 C 1.837628 7.381296 6.432940 4.278194 4.755101 15 C 2.758526 8.725995 7.789837 3.765837 5.805598 16 C 1.838420 4.640904 3.757056 6.785555 2.425262 17 C 4.454005 2.487852 2.889867 10.023496 1.425524 18 C 2.778633 3.669943 2.460960 8.286027 1.442891 19 C 4.790789 1.407083 2.384546 9.784259 2.339688 20 C 4.217146 2.452424 1.422495 9.201789 2.396101 21 C 4.840404 9.987595 9.371997 1.367166 7.665462 22 C 7.102457 5.876182 7.657273 11.157341 5.419907 23 C 5.377078 3.734055 5.283103 10.131495 3.210994 24 C 6.319880 4.883621 6.459243 11.012969 4.245338 25 C 5.915180 4.250335 5.213392 11.431714 3.248058 26 C 6.181163 4.931433 6.781470 9.635008 4.878675 27 H 6.615827 0.969702 3.665692 11.249112 4.072193 28 H 5.230994 3.611590 0.969267 10.198699 3.690610 29 H 6.257036 11.407720 10.524356 0.969764 9.178290 30 H 5.214067 11.333639 10.167384 3.882607 8.255469 31 H 6.102030 11.964474 10.988214 2.690455 9.160509 32 H 8.803985 7.834314 9.693189 12.317752 7.384425 33 H 8.449546 7.370028 9.013762 12.699806 6.694523 34 H 4.396278 9.985994 8.800956 2.618042 7.424064 35 H 2.428883 7.579401 6.334004 4.325482 5.172555 36 H 2.426686 7.165328 6.572417 3.998141 4.920533 37 H 2.856843 9.032124 7.851941 4.569530 5.874092 38 H 3.000649 8.781898 8.132709 4.063012 5.811716 39 H 2.420503 5.076992 3.879841 6.491579 3.366090 40 H 2.434759 4.404788 4.184361 6.696639 2.701211 41 H 5.142664 2.667145 2.675315 10.905385 2.084767 42 H 2.949353 4.386862 2.500903 8.555027 2.070380 43 H 4.585855 2.076894 3.316751 9.120285 2.643012 44 H 4.468276 2.898395 2.085834 8.780690 3.292308 45 H 6.187974 4.556230 5.103577 11.965329 3.441142 46 H 6.470101 5.370951 7.225246 9.251619 5.521345 6 7 8 9 10 6 O 0.000000 7 N 3.283401 0.000000 8 N 9.929366 11.659188 0.000000 9 N 8.536546 9.929406 4.626058 0.000000 10 N 9.734739 10.999825 3.060003 2.264605 0.000000 11 N 8.293367 10.473857 2.323122 4.047946 3.715228 12 N 7.361818 9.468190 4.168403 2.465067 3.590796 13 C 2.439330 1.471666 11.041622 8.977733 10.266807 14 C 3.184791 3.834347 9.328575 6.624053 8.171864 15 C 2.855041 2.449475 9.787126 7.569818 8.824327 16 C 5.406024 6.598636 8.034321 4.390679 6.364400 17 C 8.303034 9.561670 6.044948 1.443681 3.630642 18 C 6.894116 7.882053 7.805559 3.564803 5.664647 19 C 8.158036 9.772797 6.735310 2.530655 4.759749 20 C 7.840322 9.168880 8.063402 3.693424 5.948608 21 C 1.202327 2.418798 10.898051 9.192875 10.476476 22 C 8.968701 10.815737 1.351560 3.529557 2.554154 23 C 8.090879 9.826083 3.648394 1.387498 2.300170 24 C 8.897286 10.510789 2.417931 2.208907 1.383948 25 C 9.488638 10.632951 4.272498 1.385723 1.307934 26 C 7.508519 9.824517 3.538442 3.570113 4.026163 27 H 9.533592 11.460492 6.460536 3.126561 4.860913 28 H 9.138951 10.015125 9.728642 5.154013 7.289630 29 H 3.014832 2.818492 12.816519 10.887070 12.287094 30 H 4.185194 1.018164 11.974477 10.055084 11.110086 31 H 3.605462 1.017999 12.521989 10.858598 11.956596 32 H 10.094249 11.948147 1.007047 5.517987 4.062838 33 H 10.507530 12.008655 1.006694 4.729520 2.782125 34 H 3.171596 2.164426 11.779283 9.349307 10.808962 35 H 3.746973 4.110143 10.243775 7.209927 8.919768 36 H 2.587079 4.216407 8.975048 6.537018 8.095433 37 H 3.914552 2.618463 10.152115 7.760527 8.957399 38 H 2.681348 2.685414 9.051286 7.310175 8.340520 39 H 5.420449 6.566604 9.063456 5.354900 7.406651 40 H 5.103018 6.812238 7.400464 4.143146 6.071049 41 H 9.260429 10.308611 6.602500 2.051329 3.877397 42 H 7.357016 7.915527 8.630833 4.302472 6.285002 43 H 7.405702 9.300624 6.323521 2.691083 4.806359 44 H 7.551302 9.076844 8.681491 4.557060 6.819381 45 H 10.112601 10.996170 5.183240 2.146603 2.123751 46 H 7.166403 9.756182 4.377560 4.490629 5.111919 11 12 13 14 15 11 N 0.000000 12 N 2.415512 0.000000 13 C 9.669316 8.441152 0.000000 14 C 7.897431 6.286870 2.562486 0.000000 15 C 8.540900 7.252546 1.532641 1.531715 0.000000 16 C 6.589956 4.450518 5.353335 2.792651 4.184844 17 C 5.215391 3.161041 8.506365 6.015799 7.127926 18 C 6.622725 4.372114 6.718430 4.172524 5.450073 19 C 5.451002 3.114261 8.562489 6.027263 7.340756 20 C 6.746706 4.355527 7.907323 5.357010 6.757625 21 C 9.325196 8.242735 1.535609 3.121311 2.541618 22 C 1.346101 2.817553 10.078231 8.226630 8.821647 23 C 2.684143 1.342407 8.888921 6.677957 7.561181 24 C 2.375197 2.441045 9.715911 7.661777 8.358952 25 C 4.432391 3.525274 9.814907 7.565843 8.346041 26 C 1.340664 1.337942 8.882101 6.974696 7.787370 27 H 5.216648 3.282871 10.240143 7.760129 9.062983 28 H 8.603202 6.246863 8.781463 6.338831 7.699200 29 H 11.205561 10.011115 2.399461 4.449429 3.871700 30 H 10.915800 9.839227 2.052011 4.073135 2.669098 31 H 11.269140 10.288751 2.074871 4.617706 3.355033 32 H 2.510374 4.720601 11.371847 9.800734 10.196575 33 H 3.237440 4.774255 11.444748 9.712613 10.127490 34 H 10.342193 8.911584 1.110204 2.734058 2.157136 35 H 8.759641 6.976924 2.765098 1.098154 2.178420 36 H 7.349999 5.802535 2.877152 1.093432 2.162270 37 H 9.096956 7.775435 2.139718 2.162661 1.098523 38 H 7.886169 6.863655 2.144472 2.167018 1.093355 39 H 7.511068 5.319617 5.223914 2.784279 4.285369 40 H 5.754375 3.643356 5.546461 3.091245 4.449700 41 H 6.048559 4.137182 9.281613 6.787754 7.880557 42 H 7.607544 5.412574 6.813972 4.372007 5.556059 43 H 4.748612 2.342018 8.075787 5.618421 6.918467 44 H 7.131699 4.718562 7.728296 5.251638 6.741763 45 H 5.509981 4.512905 10.206444 7.939645 8.706078 46 H 2.055700 2.058745 8.771834 6.994756 7.825116 16 17 18 19 20 16 C 0.000000 17 C 3.476655 0.000000 18 C 1.526852 2.342979 0.000000 19 C 3.301192 1.542071 2.388475 0.000000 20 C 2.587004 2.356895 1.553779 1.527125 0.000000 21 C 5.688982 8.821020 7.173184 8.698327 8.187254 22 C 6.788204 4.891101 6.583520 5.464600 6.789715 23 C 4.723085 2.563100 4.300656 3.120847 4.416455 24 C 5.939455 3.629189 5.498616 4.422767 5.717372 25 C 5.515299 2.503585 4.607468 3.795130 4.859330 26 C 5.518216 4.461098 5.629492 4.422724 5.655344 27 H 5.122841 2.863444 4.313730 1.925795 3.237735 28 H 3.861409 3.719235 2.726415 3.230050 1.953859 29 H 7.034407 10.368960 8.493985 10.153565 9.445109 30 H 6.744882 9.633030 7.909104 9.944252 9.264540 31 H 7.409412 10.473033 8.739367 10.605013 9.969117 32 H 8.674957 6.909504 8.571439 7.495205 8.825258 33 H 8.380299 6.168304 8.023412 7.038643 8.336287 34 H 5.395555 8.717704 6.729948 8.671953 7.843585 35 H 3.005559 6.414282 4.315433 6.284830 5.377850 36 H 2.861082 6.028316 4.366173 5.858796 5.350614 37 H 4.497312 7.266422 5.556902 7.637146 6.969031 38 H 4.477576 7.077225 5.704782 7.392525 7.027901 39 H 1.097177 4.313080 2.148126 3.873485 2.838323 40 H 1.095635 3.474498 2.166841 3.099143 2.820090 41 H 4.229253 1.096935 2.856671 2.172794 2.718537 42 H 2.158242 3.026224 1.098199 3.258141 2.174452 43 H 3.099663 2.141414 2.701362 1.094643 2.141558 44 H 2.666653 3.335384 2.217721 2.190135 1.098018 45 H 5.848287 2.764242 4.750180 4.170647 5.023576 46 H 5.733173 5.191144 6.056971 4.888146 6.009633 21 22 23 24 25 21 C 0.000000 22 C 9.923677 0.000000 23 C 8.894145 2.386528 0.000000 24 C 9.739224 1.410855 1.397915 0.000000 25 C 10.129794 3.512093 2.206571 2.116860 0.000000 26 C 8.511750 2.304838 2.219678 2.662269 4.356175 27 H 10.203835 5.275432 3.359469 4.431082 4.165020 28 H 9.274428 8.515814 6.131484 7.324551 6.056457 29 H 1.930499 11.818834 10.678221 11.586102 11.854648 30 H 3.318426 11.147440 10.078455 10.742339 10.683703 31 H 2.613284 11.677518 10.716571 11.421479 11.599383 32 H 11.118201 2.040621 4.426743 3.319213 5.257577 33 H 11.420371 2.051104 4.003753 2.629316 4.082833 34 H 2.144367 10.750322 9.368758 10.294597 10.242722 35 H 3.422060 9.095534 7.382262 8.453855 8.199864 36 H 2.857460 7.841099 6.392651 7.414093 7.580507 37 H 3.468388 9.230885 7.914007 8.656226 8.416479 38 H 2.735064 8.167197 7.159356 7.826125 8.011668 39 H 5.549653 7.792845 5.701291 6.966720 6.513118 40 H 5.600031 6.117416 4.170129 5.428474 5.376693 41 H 9.707357 5.561896 3.371632 4.210522 2.602367 42 H 7.472734 7.465776 5.205725 6.306837 5.145611 43 H 8.047725 4.992862 2.775742 4.166308 4.069893 44 H 7.879799 7.362941 5.058088 6.424418 5.810879 45 H 10.659313 4.544592 3.233522 3.172662 1.081565 46 H 8.224652 3.265349 3.207056 3.748488 5.390935 26 27 28 29 30 26 C 0.000000 27 H 4.312821 0.000000 28 H 7.565494 4.565282 0.000000 29 H 10.336559 11.703165 10.275469 0.000000 30 H 10.285338 11.705996 9.956888 3.547920 0.000000 31 H 10.601290 12.269389 10.788321 2.360035 1.637601 32 H 3.843249 7.160519 10.554648 13.043439 12.324789 33 H 4.351146 6.816101 9.883428 13.333412 12.248266 34 H 9.462013 10.394268 8.514543 2.240525 2.447618 35 H 7.756269 8.054550 6.081613 4.310492 4.255450 36 H 6.371049 7.439129 6.566783 4.378188 4.677177 37 H 8.398823 9.441407 7.705851 4.493510 2.399708 38 H 7.254205 9.018095 8.165052 4.361005 3.037324 39 H 6.365704 5.635989 3.745569 6.653184 6.714612 40 H 4.612189 4.700436 4.456440 7.087027 7.103985 41 H 5.403470 3.187762 3.512154 11.191377 10.295252 42 H 6.672863 5.139415 2.459134 8.643894 7.809044 43 H 3.589344 2.170498 4.049493 9.570055 9.574106 44 H 5.927039 3.595454 2.288261 9.025838 9.244959 45 H 5.418645 4.644011 5.893662 12.316763 10.951599 46 H 1.086544 4.739250 7.951843 10.004372 10.308014 31 32 33 34 35 31 H 0.000000 32 H 12.769149 0.000000 33 H 12.905804 1.745966 0.000000 34 H 2.490158 12.157720 12.176889 0.000000 35 H 4.766781 10.747929 10.621400 2.474798 0.000000 36 H 4.898635 9.372453 9.460889 3.161738 1.778750 37 H 3.574464 10.626177 10.392368 2.517752 2.567965 38 H 3.617393 9.402099 9.401106 3.053080 3.079232 39 H 7.285587 9.681417 9.439136 5.053723 2.596341 40 H 7.590916 7.967048 7.854695 5.716572 3.493061 41 H 11.234822 7.526010 6.588388 9.432269 7.098389 42 H 8.775599 9.435724 8.758861 6.715387 4.345962 43 H 10.101364 6.984283 6.764551 8.260523 5.975211 44 H 9.800194 9.369785 9.051877 7.581594 5.144669 45 H 11.981384 6.184686 4.850140 10.571878 8.495645 46 H 10.458884 4.490935 5.268097 9.341709 7.745771 36 37 38 39 40 36 H 0.000000 37 H 3.063401 0.000000 38 H 2.458437 1.767160 0.000000 39 H 2.868737 4.616543 4.798783 0.000000 40 H 2.767138 4.970228 4.554378 1.781739 0.000000 41 H 6.912543 7.901198 7.889790 4.963283 4.410206 42 H 4.801029 5.464870 5.943915 2.476599 3.070508 43 H 5.274974 7.355273 6.887897 3.717260 2.546646 44 H 5.120450 7.065738 7.090544 2.555739 2.768716 45 H 8.084613 8.650508 8.451082 6.796317 5.897929 46 H 6.250771 8.551706 7.306899 6.457453 4.718554 41 42 43 44 45 41 H 0.000000 42 H 3.205036 0.000000 43 H 3.048908 3.744585 0.000000 44 H 3.786304 2.811003 2.424001 0.000000 45 H 2.439562 5.072773 4.672058 6.062564 0.000000 46 H 6.181183 7.135751 3.918230 6.088438 6.437683 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.902635 0.880527 -1.086252 2 8 0 -3.390784 2.566591 1.640512 3 8 0 -1.750684 4.284218 0.333147 4 8 0 6.984307 -1.163493 1.539757 5 8 0 -1.124197 1.490873 -0.964890 6 8 0 4.899753 -1.884733 1.256145 7 7 0 6.648813 -1.186371 -1.433428 8 7 0 -4.619082 -4.050855 -0.558242 9 7 0 -3.130031 0.328651 -0.613648 10 7 0 -4.347308 -1.231130 -1.715355 11 7 0 -3.271890 -3.298282 1.178307 12 7 0 -2.413727 -1.043884 1.304583 13 6 0 5.814031 -0.436768 -0.481043 14 6 0 3.475965 0.570408 -0.188846 15 6 0 4.401655 -0.287171 -1.057067 16 6 0 0.953599 1.676807 0.272077 17 6 0 -2.447422 1.589375 -0.443841 18 6 0 -0.263228 2.420041 -0.274011 19 6 0 -2.241490 2.051885 1.012750 20 6 0 -1.141680 3.093077 0.816664 21 6 0 5.813681 -1.225916 0.836281 22 6 0 -3.905000 -3.056875 0.015172 23 6 0 -3.044377 -0.834329 0.138210 24 6 0 -3.809285 -1.772564 -0.560932 25 6 0 -3.913831 0.002867 -1.708979 26 6 0 -2.581653 -2.296941 1.742462 27 1 0 -3.852089 1.813669 2.041297 28 1 0 -1.066287 4.967785 0.271365 29 1 0 7.581942 -0.513070 1.139476 30 1 0 6.732663 -0.661901 -2.302080 31 1 0 7.591816 -1.325801 -1.076182 32 1 0 -4.611558 -4.965260 -0.136400 33 1 0 -5.046463 -3.911746 -1.459035 34 1 0 6.209177 0.576167 -0.256601 35 1 0 3.947526 1.532824 0.050588 36 1 0 3.257703 0.048470 0.746855 37 1 0 4.494012 0.165904 -2.053534 38 1 0 3.976402 -1.285771 -1.188910 39 1 0 1.609508 2.396264 0.778005 40 1 0 0.641994 0.916129 0.996431 41 1 0 -3.027058 2.342124 -0.992164 42 1 0 0.065039 3.185442 -0.989863 43 1 0 -1.822514 1.206882 1.568332 44 1 0 -0.584314 3.283420 1.743355 45 1 0 -4.127275 0.742163 -2.469023 46 1 0 -2.092760 -2.540058 2.681854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2415440 0.0845248 0.0704980 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2507.7004240192 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31777717 A.U. after 12 cycles Convg = 0.7279D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001811341 RMS 0.000308114 Step number 10 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 2.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00137 0.00231 0.00238 0.00266 0.00293 Eigenvalues --- 0.00336 0.00558 0.00742 0.01094 0.01238 Eigenvalues --- 0.01338 0.01368 0.01850 0.02083 0.02129 Eigenvalues --- 0.02173 0.02222 0.02266 0.02325 0.02366 Eigenvalues --- 0.02373 0.02517 0.02731 0.02885 0.03079 Eigenvalues --- 0.03298 0.03601 0.03799 0.04105 0.04133 Eigenvalues --- 0.04232 0.04748 0.04799 0.04871 0.04932 Eigenvalues --- 0.05053 0.05176 0.05265 0.05345 0.05634 Eigenvalues --- 0.05662 0.05723 0.05756 0.05989 0.06739 Eigenvalues --- 0.07039 0.07689 0.08380 0.08557 0.09608 Eigenvalues --- 0.11059 0.11153 0.12267 0.12784 0.13637 Eigenvalues --- 0.13910 0.15482 0.15760 0.15945 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16023 0.16054 Eigenvalues --- 0.16293 0.16854 0.17385 0.18128 0.18317 Eigenvalues --- 0.20374 0.21892 0.22103 0.22392 0.23389 Eigenvalues --- 0.23722 0.24351 0.24876 0.24977 0.25006 Eigenvalues --- 0.25126 0.25285 0.25382 0.25582 0.25621 Eigenvalues --- 0.25882 0.26859 0.27228 0.27577 0.27815 Eigenvalues --- 0.28218 0.28882 0.33872 0.34055 0.34243 Eigenvalues --- 0.34295 0.34316 0.34371 0.34501 0.34523 Eigenvalues --- 0.34573 0.34600 0.34820 0.35059 0.36138 Eigenvalues --- 0.38656 0.39209 0.39940 0.40082 0.41254 Eigenvalues --- 0.42111 0.43072 0.43953 0.43972 0.44173 Eigenvalues --- 0.44647 0.50097 0.50279 0.50900 0.51312 Eigenvalues --- 0.51333 0.51782 0.52948 0.53801 0.55450 Eigenvalues --- 0.55876 0.61032 0.62541 0.64350 0.71871 Eigenvalues --- 0.80420 0.981031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.427 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.71461 -0.71461 Cosine: 0.634 > 0.500 Length: 1.578 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.12121638 RMS(Int)= 0.00144762 Iteration 2 RMS(Cart)= 0.00616765 RMS(Int)= 0.00039863 Iteration 3 RMS(Cart)= 0.00001148 RMS(Int)= 0.00039861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039861 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47261 0.00020 0.00150 -0.00023 0.00127 3.47388 R2 3.47411 0.00015 0.00200 -0.00050 0.00150 3.47561 R3 2.65900 0.00042 -0.00042 0.00153 0.00111 2.66011 R4 1.83247 -0.00011 -0.00019 -0.00004 -0.00023 1.83225 R5 2.68813 -0.00090 0.00150 -0.00228 -0.00078 2.68735 R6 1.83165 0.00001 -0.00035 0.00039 0.00004 1.83169 R7 2.58357 -0.00073 -0.00031 -0.00405 -0.00436 2.57921 R8 1.83259 0.00181 0.00198 0.00108 0.00306 1.83564 R9 2.69385 -0.00096 -0.00065 -0.00023 -0.00075 2.69310 R10 2.72667 -0.00014 -0.00011 0.00056 -0.00004 2.72663 R11 2.27207 0.00051 -0.00123 0.00109 -0.00014 2.27192 R12 2.78105 0.00023 0.00136 0.00076 0.00211 2.78316 R13 1.92405 0.00006 0.00015 0.00027 0.00042 1.92447 R14 1.92374 0.00006 0.00014 0.00033 0.00047 1.92421 R15 2.55408 0.00096 0.00120 0.00122 0.00242 2.55650 R16 1.90304 0.00117 0.00203 0.00087 0.00290 1.90595 R17 1.90238 0.00117 0.00200 0.00088 0.00288 1.90525 R18 2.72816 0.00071 0.00326 0.00241 0.00567 2.73383 R19 2.62199 0.00061 0.00277 -0.00036 0.00242 2.62441 R20 2.61864 0.00079 0.00131 0.00115 0.00246 2.62110 R21 2.61528 0.00092 0.00072 0.00105 0.00176 2.61705 R22 2.47164 -0.00048 -0.00215 -0.00026 -0.00242 2.46922 R23 2.54376 -0.00010 -0.00032 0.00049 0.00016 2.54393 R24 2.53349 0.00002 -0.00136 0.00035 -0.00101 2.53248 R25 2.53678 -0.00019 0.00103 0.00024 0.00127 2.53805 R26 2.52834 -0.00039 -0.00018 -0.00024 -0.00042 2.52793 R27 2.89627 -0.00010 0.00007 -0.00032 -0.00025 2.89602 R28 2.90188 0.00111 0.00176 0.00075 0.00251 2.90439 R29 2.09798 0.00007 0.00033 -0.00011 0.00023 2.09821 R30 2.89452 -0.00026 0.00021 -0.00106 -0.00085 2.89367 R31 2.07521 0.00005 0.00039 0.00000 0.00039 2.07560 R32 2.06629 -0.00004 -0.00020 0.00021 0.00001 2.06630 R33 2.07591 0.00001 0.00017 0.00001 0.00018 2.07608 R34 2.06614 0.00002 -0.00010 -0.00004 -0.00013 2.06601 R35 2.88533 -0.00007 0.00112 0.00201 0.00313 2.88847 R36 2.07336 0.00008 0.00021 0.00032 0.00053 2.07390 R37 2.07045 -0.00001 -0.00017 -0.00016 -0.00033 2.07012 R38 2.91409 -0.00076 0.00055 -0.00220 -0.00112 2.91297 R39 2.07291 0.00024 0.00008 -0.00027 -0.00019 2.07271 R40 2.93622 -0.00047 -0.00430 -0.00859 -0.01333 2.92289 R41 2.07530 0.00004 -0.00062 -0.00034 -0.00095 2.07434 R42 2.88585 0.00056 -0.00090 0.00246 0.00180 2.88765 R43 2.06858 0.00010 -0.00074 0.00018 -0.00056 2.06802 R44 2.07495 0.00026 0.00046 0.00072 0.00118 2.07613 R45 2.66613 -0.00007 0.00031 -0.00056 -0.00025 2.66588 R46 2.64168 -0.00008 0.00027 -0.00058 -0.00031 2.64136 R47 2.04386 0.00086 0.00191 0.00099 0.00290 2.04676 R48 2.05327 0.00101 0.00210 0.00119 0.00330 2.05657 A1 1.72567 -0.00012 0.00241 -0.00103 0.00139 1.72705 A2 1.86391 0.00051 0.00060 0.00379 0.00439 1.86830 A3 1.88589 -0.00023 -0.00092 -0.00200 -0.00292 1.88298 A4 1.92401 0.00009 -0.00465 0.00304 -0.00161 1.92240 A5 1.91173 -0.00004 0.00230 0.00792 0.00613 1.91786 A6 1.91395 -0.00002 -0.00075 -0.00172 -0.00248 1.91147 A7 1.94777 0.00002 0.00153 -0.00214 -0.00061 1.94716 A8 1.86885 -0.00006 -0.00123 -0.00108 -0.00231 1.86654 A9 2.07843 -0.00011 -0.00110 -0.00200 -0.00345 2.07498 A10 2.09706 0.00003 -0.00056 -0.00105 -0.00196 2.09510 A11 2.09840 0.00003 0.00011 -0.00115 -0.00139 2.09701 A12 2.26404 -0.00018 0.00562 -0.00117 0.00440 2.26844 A13 2.17210 -0.00004 -0.00473 -0.00067 -0.00543 2.16667 A14 1.84023 0.00022 -0.00169 0.00147 -0.00023 1.84000 A15 1.80925 -0.00003 -0.00050 0.00035 -0.00016 1.80909 A16 2.06213 -0.00015 -0.00190 0.00077 -0.00113 2.06100 A17 1.95153 -0.00078 -0.00203 -0.00189 -0.00392 1.94760 A18 1.90627 -0.00020 -0.00085 -0.00127 -0.00212 1.90415 A19 1.86871 0.00006 0.00054 -0.00013 0.00041 1.86912 A20 1.97541 0.00010 0.00190 -0.00060 0.00130 1.97671 A21 1.95235 0.00007 -0.00119 0.00034 -0.00085 1.95150 A22 1.89117 0.00006 -0.00027 0.00128 0.00101 1.89218 A23 1.87081 -0.00009 -0.00012 0.00039 0.00027 1.87108 A24 1.91251 -0.00018 0.00164 -0.00162 0.00001 1.91252 A25 1.90311 0.00006 -0.00050 0.00057 0.00007 1.90318 A26 1.90451 0.00007 -0.00024 0.00009 -0.00014 1.90437 A27 1.93344 -0.00000 0.00068 -0.00020 0.00048 1.93392 A28 1.91606 0.00002 -0.00111 0.00062 -0.00049 1.91557 A29 1.89386 0.00003 -0.00050 0.00057 0.00006 1.89392 A30 1.98072 -0.00003 -0.00002 -0.00104 -0.00106 1.97966 A31 1.87937 -0.00008 -0.00028 -0.00037 -0.00066 1.87872 A32 1.89083 0.00005 -0.00014 0.00096 0.00082 1.89165 A33 1.91141 0.00003 0.00035 0.00061 0.00095 1.91236 A34 1.92267 0.00002 0.00026 -0.00017 0.00009 1.92276 A35 1.87550 0.00000 -0.00019 0.00006 -0.00013 1.87537 A36 1.93691 -0.00003 0.00227 -0.00325 -0.00098 1.93592 A37 1.89243 0.00003 -0.00115 0.00064 -0.00050 1.89192 A38 1.91196 0.00004 0.00042 -0.00148 -0.00106 1.91089 A39 1.89880 0.00004 -0.00095 0.00191 0.00096 1.89976 A40 1.92597 -0.00012 -0.00034 0.00102 0.00068 1.92665 A41 1.89698 0.00005 -0.00032 0.00126 0.00094 1.89792 A42 1.91300 0.00009 -0.00099 -0.00008 -0.00045 1.91255 A43 1.81524 0.00039 0.00461 0.01041 0.01379 1.82903 A44 1.93393 0.00008 0.00025 0.00107 0.00153 1.93546 A45 2.02213 -0.00078 0.00189 -0.01040 -0.00796 2.01417 A46 1.86567 0.00028 -0.00382 0.00203 -0.00207 1.86361 A47 1.91443 -0.00005 -0.00173 -0.00278 -0.00448 1.90995 A48 1.91062 0.00035 0.00144 0.00674 0.00899 1.91962 A49 1.85219 0.00000 -0.00097 -0.00344 -0.00648 1.84571 A50 1.89132 -0.00022 -0.00288 -0.00508 -0.00740 1.88392 A51 1.99365 -0.00023 -0.00128 -0.00254 -0.00292 1.99073 A52 1.91153 0.00001 0.00080 -0.00395 -0.00363 1.90790 A53 1.90145 0.00009 0.00269 0.00812 0.01110 1.91254 A54 2.00650 -0.00022 -0.00472 -0.00667 -0.01081 1.99569 A55 1.97809 0.00018 -0.00169 0.00182 0.00051 1.97861 A56 1.94826 -0.00003 0.00515 -0.00442 0.00055 1.94881 A57 1.75115 -0.00030 -0.00246 0.00092 -0.00270 1.74846 A58 1.87444 0.00033 0.00527 0.00687 0.01218 1.88662 A59 1.89213 0.00003 -0.00197 0.00273 0.00091 1.89304 A60 1.94567 0.00003 0.00285 -0.00085 0.00227 1.94794 A61 1.88202 0.00006 -0.00046 -0.00170 -0.00167 1.88036 A62 1.93803 0.00008 0.00498 0.00061 0.00520 1.94323 A63 1.77416 -0.00021 -0.00353 -0.00162 -0.00696 1.76721 A64 1.96116 0.00012 -0.00108 0.00220 0.00177 1.96293 A65 1.95562 -0.00011 -0.00350 0.00104 -0.00184 1.95378 A66 2.09000 0.00052 0.00011 0.00223 0.00233 2.09234 A67 2.00176 -0.00026 -0.00119 0.00008 -0.00112 2.00065 A68 2.19117 -0.00027 0.00097 -0.00227 -0.00131 2.18985 A69 2.07510 0.00007 -0.00073 0.00049 -0.00024 2.07486 A70 2.13184 -0.00004 -0.00034 -0.00030 -0.00064 2.13120 A71 2.07622 -0.00003 0.00107 -0.00020 0.00086 2.07708 A72 2.25321 -0.00033 0.00002 -0.00182 -0.00183 2.25138 A73 1.83151 -0.00041 -0.00034 -0.00087 -0.00121 1.83030 A74 2.19794 0.00074 0.00047 0.00282 0.00327 2.20121 A75 2.30551 0.00004 0.00002 0.00089 0.00091 2.30642 A76 1.94693 0.00031 0.00059 0.00056 0.00114 1.94807 A77 2.03071 -0.00035 -0.00059 -0.00143 -0.00202 2.02868 A78 1.99668 -0.00009 0.00188 -0.00138 0.00049 1.99717 A79 2.10179 -0.00019 -0.00338 -0.00050 -0.00389 2.09789 A80 2.18471 0.00028 0.00151 0.00191 0.00341 2.18812 A81 2.24774 0.00057 0.00307 -0.00007 0.00300 2.25074 A82 2.01346 -0.00023 -0.00169 0.00065 -0.00105 2.01241 A83 2.02199 -0.00035 -0.00137 -0.00059 -0.00196 2.02003 D1 3.00006 0.00005 -0.01060 0.02288 0.01228 3.01234 D2 -1.16424 -0.00003 -0.00906 0.02198 0.01292 -1.15132 D3 0.90163 0.00009 -0.01010 0.02305 0.01296 0.91459 D4 2.85118 0.00003 -0.00006 -0.02348 -0.02354 2.82764 D5 0.76666 -0.00002 0.00047 -0.02428 -0.02381 0.74285 D6 -1.30103 -0.00011 0.00128 -0.02533 -0.02405 -1.32508 D7 1.53858 0.00018 0.01874 0.00678 0.02585 1.56443 D8 -2.74439 -0.00023 0.01102 0.00468 0.01536 -2.72903 D9 -0.60190 -0.00008 0.01111 0.00625 0.01737 -0.58453 D10 -1.28204 0.00010 0.00639 0.03119 0.03670 -1.24534 D11 3.06789 0.00029 0.00941 0.03445 0.04472 3.11261 D12 0.91921 0.00034 0.01091 0.03390 0.04483 0.96403 D13 -3.01858 -0.00031 -0.00255 -0.00430 -0.00686 -3.02543 D14 0.14599 -0.00015 0.00319 -0.00603 -0.00284 0.14315 D15 -2.66436 0.00064 0.03030 0.07653 0.10697 -2.55740 D16 -0.49187 -0.00001 0.03479 0.07035 0.10556 -0.38631 D17 1.56396 0.00019 0.03545 0.07345 0.10885 1.67281 D18 2.21161 -0.00043 -0.04790 -0.08089 -0.12876 2.08285 D19 0.05213 -0.00036 -0.04659 -0.07961 -0.12644 -0.07431 D20 -1.98773 -0.00035 -0.04779 -0.08476 -0.13237 -2.12010 D21 1.09689 0.00002 0.00242 0.00349 0.00591 1.10279 D22 -3.06915 0.00002 0.00082 0.00309 0.00392 -3.06523 D23 -1.01155 0.00001 0.00211 0.00315 0.00526 -1.00630 D24 -3.11844 -0.00005 0.00136 -0.00029 0.00107 -3.11737 D25 -1.00129 -0.00005 -0.00024 -0.00069 -0.00092 -1.00221 D26 1.05631 -0.00006 0.00105 -0.00063 0.00042 1.05673 D27 -0.07074 -0.00025 -0.00833 -0.01590 -0.02420 -0.09494 D28 3.07858 -0.00024 -0.00841 -0.01408 -0.02247 3.05612 D29 -3.06663 0.00013 0.00463 0.01694 0.02155 -3.04508 D30 0.08269 0.00014 0.00455 0.01876 0.02328 0.10597 D31 1.38817 -0.00011 0.01572 0.02167 0.03697 1.42514 D32 -0.65854 -0.00016 0.00928 0.01508 0.02474 -0.63380 D33 -2.79800 0.00021 0.01320 0.02410 0.03734 -2.76065 D34 -1.60948 -0.00011 0.02472 0.02543 0.04972 -1.55976 D35 2.62699 -0.00016 0.01828 0.01884 0.03750 2.66449 D36 0.48754 0.00021 0.02220 0.02786 0.05010 0.53763 D37 0.14068 -0.00005 0.00032 0.00301 0.00340 0.14408 D38 -3.03457 0.00006 0.00449 0.00753 0.01208 -3.02249 D39 -3.12394 -0.00006 -0.00768 -0.00030 -0.00797 -3.13190 D40 -0.01600 0.00004 -0.00350 0.00421 0.00071 -0.01528 D41 3.04542 -0.00010 -0.00329 -0.00998 -0.01317 3.03225 D42 -0.10110 -0.00003 -0.00162 -0.00452 -0.00608 -0.10718 D43 0.01855 -0.00007 0.00333 -0.00683 -0.00350 0.01504 D44 -3.12798 -0.00000 0.00500 -0.00137 0.00358 -3.12440 D45 3.13285 0.00000 0.00082 -0.00079 0.00004 3.13289 D46 0.00099 -0.00004 -0.00090 -0.00314 -0.00405 -0.00306 D47 -0.01213 0.00007 -0.00154 0.00616 0.00462 -0.00751 D48 3.13467 0.00000 -0.00327 0.00041 -0.00286 3.13180 D49 -3.12731 -0.00001 -0.00126 0.00229 0.00103 -3.12628 D50 0.00680 -0.00002 -0.00119 0.00054 -0.00065 0.00615 D51 -0.00637 0.00008 0.00282 0.00058 0.00340 -0.00297 D52 3.13665 -0.00003 -0.00099 0.00450 0.00352 3.14017 D53 3.11616 0.00011 0.00094 0.00483 0.00577 3.12193 D54 0.01473 0.00001 -0.00402 -0.00046 -0.00451 0.01022 D55 -0.00410 -0.00007 -0.00026 -0.00060 -0.00087 -0.00497 D56 3.13606 0.00004 0.00355 -0.00455 -0.00099 3.13507 D57 -3.06681 0.00004 0.00913 -0.00358 0.00556 -3.06125 D58 -0.94821 0.00001 0.00936 -0.00374 0.00562 -0.94259 D59 1.07526 -0.00000 0.00891 -0.00336 0.00555 1.08081 D60 1.15081 0.00005 0.00974 -0.00281 0.00693 1.15774 D61 -3.01378 0.00002 0.00996 -0.00297 0.00700 -3.00678 D62 -0.99031 0.00000 0.00952 -0.00260 0.00692 -0.98338 D63 -0.90772 0.00007 0.01076 -0.00430 0.00646 -0.90125 D64 1.21088 0.00004 0.01098 -0.00446 0.00653 1.21741 D65 -3.04884 0.00003 0.01054 -0.00408 0.00646 -3.04238 D66 1.27634 -0.00002 0.00091 0.00033 0.00124 1.27758 D67 -1.84074 0.00013 0.00704 -0.00159 0.00546 -1.83528 D68 -2.91905 -0.00019 -0.00048 -0.00111 -0.00159 -2.92064 D69 0.24706 -0.00004 0.00565 -0.00302 0.00263 0.24968 D70 -0.84840 -0.00013 -0.00157 0.00089 -0.00067 -0.84907 D71 2.31771 0.00003 0.00457 -0.00102 0.00354 2.32125 D72 2.99981 -0.00009 -0.00424 -0.01363 -0.01787 2.98193 D73 0.89925 0.00000 -0.00411 -0.01290 -0.01701 0.88224 D74 -1.15993 -0.00003 -0.00424 -0.01324 -0.01748 -1.17741 D75 0.89930 -0.00005 -0.00511 -0.01316 -0.01827 0.88103 D76 -1.20126 0.00004 -0.00498 -0.01243 -0.01741 -1.21867 D77 3.02275 0.00001 -0.00511 -0.01277 -0.01788 3.00487 D78 -1.19200 -0.00011 -0.00420 -0.01414 -0.01834 -1.21034 D79 2.99062 -0.00001 -0.00407 -0.01340 -0.01747 2.97315 D80 0.93144 -0.00005 -0.00420 -0.01375 -0.01794 0.91350 D81 1.04217 -0.00009 -0.00083 -0.00561 -0.00566 1.03651 D82 3.11599 0.00001 -0.00187 -0.00688 -0.00947 3.10652 D83 -1.02919 -0.00003 0.00133 -0.00109 0.00018 -1.02901 D84 3.12286 -0.00004 -0.00146 -0.00558 -0.00626 3.11659 D85 -1.08651 0.00005 -0.00251 -0.00686 -0.01008 -1.09659 D86 1.05150 0.00001 0.00070 -0.00107 -0.00043 1.05108 D87 -1.08062 -0.00004 -0.00264 -0.00225 -0.00411 -1.08474 D88 0.99320 0.00006 -0.00369 -0.00353 -0.00793 0.98527 D89 3.13121 0.00002 -0.00048 0.00226 0.00172 3.13293 D90 2.85757 0.00004 -0.01496 -0.03472 -0.04991 2.80766 D91 0.72931 0.00013 -0.00882 -0.03416 -0.04340 0.68590 D92 -1.24599 0.00012 -0.00739 -0.03983 -0.04733 -1.29332 D93 -1.32518 -0.00002 -0.01188 -0.03340 -0.04533 -1.37051 D94 2.82974 0.00007 -0.00574 -0.03285 -0.03882 2.79092 D95 0.85445 0.00005 -0.00431 -0.03852 -0.04275 0.81169 D96 0.78832 -0.00024 -0.01693 -0.04029 -0.05705 0.73127 D97 -1.33995 -0.00015 -0.01079 -0.03973 -0.05054 -1.39049 D98 2.96794 -0.00017 -0.00936 -0.04540 -0.05447 2.91347 D99 -1.59243 0.00033 0.04027 0.05797 0.09850 -1.49393 D100 0.40868 0.00030 0.03904 0.05482 0.09383 0.50251 D101 2.50230 0.00011 0.03227 0.05613 0.08838 2.59068 D102 2.58412 0.00003 0.03991 0.05347 0.09351 2.67763 D103 -1.69796 0.00000 0.03868 0.05031 0.08884 -1.60912 D104 0.39567 -0.00019 0.03191 0.05163 0.08338 0.47905 D105 0.44063 0.00011 0.03773 0.05424 0.09187 0.53250 D106 2.44173 0.00009 0.03650 0.05109 0.08720 2.52893 D107 -1.74783 -0.00011 0.02973 0.05240 0.08175 -1.66608 D108 -0.77306 0.00017 -0.00819 -0.00934 -0.01759 -0.79065 D109 -2.82081 0.00021 -0.00955 -0.00695 -0.01624 -2.83704 D110 1.36485 0.00024 -0.00449 -0.00908 -0.01338 1.35146 D111 1.37519 -0.00019 -0.01630 -0.01584 -0.03195 1.34324 D112 -0.67255 -0.00015 -0.01765 -0.01345 -0.03060 -0.70315 D113 -2.77009 -0.00012 -0.01260 -0.01558 -0.02774 -2.79783 D114 -2.94630 0.00006 -0.01220 -0.00694 -0.01935 -2.96565 D115 1.28914 0.00010 -0.01355 -0.00454 -0.01800 1.27114 D116 -0.80839 0.00013 -0.00850 -0.00668 -0.01515 -0.82354 D117 0.00475 -0.00009 -0.00418 -0.00569 -0.00988 -0.00513 D118 3.13624 -0.00005 -0.00239 -0.00325 -0.00563 3.13062 D119 -3.12911 -0.00008 -0.00425 -0.00388 -0.00814 -3.13725 D120 0.00239 -0.00004 -0.00246 -0.00144 -0.00389 -0.00150 D121 0.00985 -0.00000 0.00286 -0.00081 0.00206 0.01191 D122 -3.12368 -0.00004 0.00143 -0.00276 -0.00134 -3.12502 D123 3.11919 0.00007 0.00685 0.00341 0.01029 3.12948 D124 -0.01435 0.00003 0.00542 0.00145 0.00689 -0.00746 Item Value Threshold Converged? Maximum Force 0.001811 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.569531 0.010000 NO RMS Displacement 0.125005 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.136891 0.000000 3 O 5.203552 2.718548 0.000000 4 O 6.077416 10.952303 10.405945 0.000000 5 O 3.096992 3.614004 3.075151 8.928441 0.000000 6 O 4.719344 9.360391 9.171452 2.223352 7.321330 7 N 5.185095 11.084112 10.195228 2.992638 8.248745 8 N 7.935761 7.112369 8.848958 11.708828 6.568485 9 N 4.968549 3.194715 4.279910 10.302667 2.346441 10 N 6.448471 5.187356 6.424400 11.537694 4.264956 11 N 6.762361 5.906293 7.760683 10.051835 5.694658 12 N 5.096000 3.760197 5.431458 9.128630 3.678905 13 C 4.169536 9.841266 8.977694 2.444049 7.233115 14 C 1.838298 7.311616 6.461174 4.277713 4.769761 15 C 2.758761 8.661289 7.811022 3.763612 5.821998 16 C 1.839214 4.579000 3.775192 6.796398 2.434299 17 C 4.415031 2.479244 2.863365 9.979638 1.425126 18 C 2.779688 3.662620 2.456574 8.291913 1.442871 19 C 4.734654 1.407670 2.383555 9.718449 2.351409 20 C 4.210082 2.454129 1.422084 9.206952 2.384513 21 C 4.848313 9.920051 9.413165 1.364859 7.708720 22 C 6.852059 5.902784 7.642278 10.765409 5.430273 23 C 5.195630 3.746788 5.265511 9.891867 3.233152 24 C 6.109384 4.908452 6.446248 10.713118 4.248344 25 C 5.791848 4.271740 5.207862 11.265974 3.223588 26 C 5.937502 4.944640 6.758249 9.259103 4.914756 27 H 6.544733 0.969583 3.673033 11.132390 4.092071 28 H 5.247795 3.628475 0.969291 10.274003 3.597616 29 H 6.253755 11.329938 10.557075 0.971381 9.197637 30 H 5.205022 11.265824 10.171941 3.881184 8.252257 31 H 6.099009 11.896252 11.007708 2.691867 9.175749 32 H 8.518409 7.869911 9.680263 11.818748 7.388026 33 H 8.195834 7.407717 9.005202 12.283382 6.684214 34 H 4.387468 9.906365 8.819101 2.617346 7.420333 35 H 2.429689 7.507387 6.367219 4.312795 5.172030 36 H 2.427185 7.086220 6.607608 4.009549 4.950992 37 H 2.849496 8.970604 7.862336 4.567416 5.868212 38 H 3.010315 8.724489 8.157596 4.058345 5.851524 39 H 2.421016 5.020905 3.933846 6.478975 3.373363 40 H 2.434527 4.301964 4.183459 6.737820 2.714426 41 H 5.173982 2.631230 2.671816 10.919602 2.085415 42 H 2.946680 4.420584 2.531186 8.532198 2.064596 43 H 4.497502 2.077556 3.317673 9.013195 2.690128 44 H 4.474078 2.893068 2.089587 8.803514 3.305021 45 H 6.104271 4.574565 5.099773 11.849440 3.395325 46 H 6.223742 5.381224 7.200501 8.839857 5.565807 6 7 8 9 10 6 O 0.000000 7 N 3.282730 0.000000 8 N 9.495029 11.261183 0.000000 9 N 8.397645 9.795853 4.626470 0.000000 10 N 9.477255 10.761307 3.061444 2.265008 0.000000 11 N 7.865270 10.088281 2.324139 4.047664 3.716870 12 N 7.104412 9.224889 4.170979 2.465760 3.593908 13 C 2.439670 1.472783 10.649882 8.838352 10.030259 14 C 3.190561 3.832810 8.987635 6.484176 7.953941 15 C 2.854054 2.448423 9.419216 7.434131 8.594110 16 C 5.435580 6.599634 7.827784 4.276539 6.216291 17 C 8.273485 9.519429 6.048731 1.446682 3.631103 18 C 6.928975 7.874281 7.743385 3.542280 5.627859 19 C 8.113362 9.708200 6.731297 2.526328 4.761300 20 C 7.872364 9.157868 8.042567 3.684673 5.939741 21 C 1.202250 2.421132 10.476496 9.050942 10.226353 22 C 8.574534 10.456034 1.352842 3.528897 2.555397 23 C 7.858154 9.607549 3.648015 1.388778 2.301695 24 C 8.595881 10.232595 2.418503 2.208760 1.384881 25 C 9.320301 10.478051 4.272461 1.387024 1.306653 26 C 7.142425 9.492403 3.538589 3.568837 4.026549 27 H 9.434053 11.363932 6.513497 3.149543 4.910170 28 H 9.224384 10.045327 9.697211 5.123601 7.260539 29 H 3.014850 2.815403 12.396156 10.740734 12.040696 30 H 4.184719 1.018387 11.600861 9.926432 10.885369 31 H 3.605156 1.018246 12.112757 10.723282 11.715054 32 H 9.595408 11.487445 1.008583 5.517779 4.064491 33 H 10.086248 11.616220 1.008216 4.729583 2.782698 34 H 3.173175 2.166404 11.401826 9.207295 10.582358 35 H 3.742848 4.103422 9.922247 7.078950 8.723982 36 H 2.599889 4.221880 8.596030 6.378113 7.849282 37 H 3.912464 2.613545 9.810180 7.633255 8.742602 38 H 2.674669 2.687036 8.664533 7.177612 8.097759 39 H 5.425073 6.552011 8.843540 5.253078 7.270503 40 H 5.158027 6.836059 7.138794 3.970760 5.860131 41 H 9.276791 10.334122 6.603016 2.052303 3.881723 42 H 7.368459 7.883030 8.603898 4.332064 6.303970 43 H 7.325713 9.199792 6.300462 2.679269 4.791985 44 H 7.610585 9.078353 8.659125 4.550054 6.810942 45 H 9.990835 10.888303 5.186634 2.146700 2.125767 46 H 6.772693 9.402422 4.378873 4.490920 5.114063 11 12 13 14 15 11 N 0.000000 12 N 2.416568 0.000000 13 C 9.276313 8.181169 0.000000 14 C 7.541465 6.026434 2.561106 0.000000 15 C 8.173269 7.005353 1.532509 1.531265 0.000000 16 C 6.367248 4.255423 5.354884 2.795421 4.187854 17 C 5.220553 3.167734 8.460459 5.967172 7.084719 18 C 6.550478 4.310122 6.711858 4.171625 5.449037 19 C 5.440611 3.097886 8.492936 5.955966 7.276318 20 C 6.717084 4.324759 7.897560 5.350990 6.751229 21 C 8.904778 7.976702 1.536936 3.123716 2.541876 22 C 1.346188 2.818881 9.716904 7.899966 8.478964 23 C 2.682503 1.343081 8.660640 6.452520 7.340544 24 C 2.375758 2.443525 9.434506 7.398479 8.087317 25 C 4.432623 3.527497 9.659438 7.418073 8.193556 26 C 1.340131 1.337722 8.534206 6.645335 7.461205 27 H 5.259483 3.305638 10.135221 7.657747 8.968446 28 H 8.569163 6.212184 8.825514 6.389613 7.734946 29 H 10.782177 9.734720 2.395114 4.446671 3.867795 30 H 10.551249 9.603320 2.051458 4.069236 2.668584 31 H 10.872195 10.039691 2.075639 4.616623 3.354282 32 H 2.509638 4.721462 10.921458 9.417026 9.778202 33 H 3.238535 4.776675 11.063414 9.383309 9.767043 34 H 9.952606 8.640837 1.110323 2.730717 2.157867 35 H 8.411872 6.713638 2.756504 1.098360 2.178523 36 H 6.954354 5.515026 2.883785 1.093437 2.161522 37 H 8.756924 7.544119 2.139179 2.163034 1.098617 38 H 7.513799 6.630552 2.144916 2.166636 1.093284 39 H 7.260232 5.103937 5.208792 2.775892 4.276640 40 H 5.482676 3.390661 5.571227 3.107306 4.467100 41 H 6.045251 4.132285 9.304237 6.809160 7.906114 42 H 7.553785 5.368572 6.783525 4.356863 5.538445 43 H 4.721600 2.312366 7.965467 5.502780 6.815533 44 H 7.099994 4.687121 7.730853 5.259236 6.749042 45 H 5.512071 4.514783 10.100194 7.840133 8.601112 46 H 2.055969 2.058721 8.397885 6.646034 7.482046 16 17 18 19 20 16 C 0.000000 17 C 3.427614 0.000000 18 C 1.528510 2.347696 0.000000 19 C 3.232014 1.541476 2.376943 0.000000 20 C 2.580015 2.354514 1.546727 1.528077 0.000000 21 C 5.704572 8.781795 7.186872 8.638468 8.198186 22 C 6.580680 4.894541 6.519307 5.457514 6.765761 23 C 4.553948 2.569625 4.253207 3.111923 4.396763 24 C 5.760293 3.632335 5.447416 4.418242 5.699594 25 C 5.406741 2.503808 4.589740 3.798418 4.857544 26 C 5.300053 4.466429 5.557455 4.408649 5.622673 27 H 5.039513 2.869067 4.305718 1.929197 3.238827 28 H 3.897995 3.681219 2.704046 3.229356 1.951554 29 H 7.036863 10.319381 8.486043 10.079635 9.437020 30 H 6.737127 9.587811 7.888416 9.874642 9.240372 31 H 7.410910 10.430082 8.730575 10.538841 9.957956 32 H 8.449115 6.912526 8.498092 7.490108 8.799415 33 H 8.180735 6.170065 7.963064 7.037459 8.317885 34 H 5.386760 8.663269 6.706704 8.590036 7.818504 35 H 3.001180 6.366296 4.301641 6.206926 5.360754 36 H 2.870674 5.971798 4.377073 5.784132 5.356481 37 H 4.492298 7.222404 5.542586 7.571461 6.950819 38 H 4.490006 7.043141 5.721692 7.340793 7.036222 39 H 1.097459 4.277610 2.150496 3.807441 2.837655 40 H 1.095460 3.383084 2.168659 2.996367 2.810987 41 H 4.242169 1.096832 2.914924 2.168909 2.740597 42 H 2.156658 3.079211 1.097694 3.278465 2.176075 43 H 2.994720 2.149800 2.680709 1.094348 2.142847 44 H 2.677800 3.337731 2.213183 2.190146 1.098640 45 H 5.773623 2.758523 4.746786 4.175370 5.026879 46 H 5.511585 5.198117 5.981440 4.873310 5.973924 21 22 23 24 25 21 C 0.000000 22 C 9.538605 0.000000 23 C 8.658882 2.384776 0.000000 24 C 9.443098 1.410722 1.397749 0.000000 25 C 9.965821 3.511642 2.208432 2.116486 0.000000 26 C 8.145036 2.303674 2.217102 2.661746 4.355599 27 H 10.095791 5.323733 3.391149 4.476936 4.201876 28 H 9.345554 8.482363 6.099525 7.292616 6.029819 29 H 1.928636 11.434537 10.438456 11.291010 11.692638 30 H 3.319734 10.807965 9.868657 10.478733 10.538136 31 H 2.615543 11.309244 10.494313 11.138638 11.443068 32 H 10.632690 2.041015 4.425193 3.319365 5.257533 33 H 11.011877 2.052388 4.003393 2.629459 4.082068 34 H 2.145812 10.397526 9.137454 10.019150 10.092948 35 H 3.413442 8.784813 7.164604 8.207352 8.070923 36 H 2.869015 7.478015 6.141919 7.120368 7.408759 37 H 3.468370 8.912620 7.707733 8.403036 8.275389 38 H 2.732423 7.812880 6.942604 7.546535 7.852103 39 H 5.542424 7.571853 5.530395 6.787347 6.423464 40 H 5.642182 5.853687 3.939734 5.188224 5.205794 41 H 9.725189 5.560407 3.370764 4.210803 2.609611 42 H 7.461208 7.433505 5.194832 6.297676 5.191068 43 H 7.948062 4.967834 2.753491 4.145449 4.061099 44 H 7.910329 7.337838 5.039098 6.406732 5.809811 45 H 10.544184 4.546823 3.235765 3.174579 1.083101 46 H 7.827418 3.265669 3.206240 3.749702 5.392154 26 27 28 29 30 26 C 0.000000 27 H 4.345195 0.000000 28 H 7.531031 4.581071 0.000000 29 H 9.962473 11.583805 10.340248 0.000000 30 H 9.967994 11.611761 9.968009 3.541840 0.000000 31 H 10.259705 12.168410 10.824295 2.357604 1.636579 32 H 3.841812 7.218689 10.520427 12.556330 11.891617 33 H 4.351037 6.875999 9.851165 12.927681 11.879209 34 H 9.108284 10.279642 8.555656 2.237356 2.446093 35 H 7.426790 7.947900 6.142094 4.296275 4.247948 36 H 6.004852 7.320428 6.634864 4.388955 4.679681 37 H 8.096640 9.355207 7.721945 4.489596 2.395322 38 H 6.935787 8.931786 8.202476 4.355769 3.042597 39 H 6.114932 5.548828 3.834213 6.634822 6.694754 40 H 4.345532 4.568930 4.487990 7.120462 7.117417 41 H 5.397769 3.157213 3.502098 11.206928 10.323632 42 H 6.612337 5.170989 2.440966 8.605782 7.764187 43 H 3.561319 2.171062 4.052367 9.452814 9.468519 44 H 5.892509 3.586647 2.305241 9.030310 9.228712 45 H 5.418830 4.675376 5.866744 12.205816 10.852598 46 H 1.088288 4.766146 7.918511 9.593731 9.969541 31 32 33 34 35 31 H 0.000000 32 H 12.293288 0.000000 33 H 12.503514 1.747919 0.000000 34 H 2.492111 11.723187 11.813044 0.000000 35 H 4.758551 10.381974 10.315842 2.463308 0.000000 36 H 4.906655 8.949406 9.095840 3.168907 1.778962 37 H 3.570605 10.236120 10.055226 2.520723 2.575636 38 H 3.618441 8.963316 9.018206 3.053771 3.078527 39 H 7.269730 9.434274 9.233870 5.030346 2.582191 40 H 7.618443 7.691838 7.598060 5.732907 3.503182 41 H 11.259567 7.526320 6.591130 9.453409 7.129679 42 H 8.739178 9.390791 8.740304 6.666257 4.316597 43 H 9.997832 6.959182 6.743527 8.133514 5.846307 44 H 9.801081 9.341774 9.032446 7.562355 5.129889 45 H 11.873086 6.188153 4.853170 10.473412 8.417901 46 H 10.091979 4.490062 5.269332 8.956166 7.387070 36 37 38 39 40 36 H 0.000000 37 H 3.062433 0.000000 38 H 2.451481 1.767094 0.000000 39 H 2.863452 4.607773 4.795947 0.000000 40 H 2.792931 4.976089 4.577143 1.782427 0.000000 41 H 6.914368 7.933593 7.914036 4.999613 4.361706 42 H 4.797397 5.436062 5.947215 2.475528 3.069588 43 H 5.155188 7.252498 6.803718 3.598978 2.406103 44 H 5.150723 7.056344 7.117757 2.554910 2.804897 45 H 7.961284 8.555931 8.336559 6.748539 5.760442 46 H 5.862828 8.234453 6.979382 6.186142 4.462890 41 42 43 44 45 41 H 0.000000 42 H 3.342080 0.000000 43 H 3.048587 3.737561 0.000000 44 H 3.802852 2.783850 2.429047 0.000000 45 H 2.448024 5.143493 4.666691 6.066356 0.000000 46 H 6.175790 7.059127 3.892056 6.049081 6.439361 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.783671 -0.949374 -1.085907 2 8 0 3.480839 -2.475872 1.673834 3 8 0 1.962189 -4.277325 0.317745 4 8 0 -6.880046 1.071820 1.536442 5 8 0 1.242084 -1.607168 -1.026972 6 8 0 -4.815535 1.834948 1.222243 7 7 0 -6.562027 1.032506 -1.438991 8 7 0 4.196271 4.240436 -0.554426 9 7 0 3.111817 -0.256959 -0.594745 10 7 0 4.189826 1.401000 -1.698978 11 7 0 2.896359 3.379730 1.169244 12 7 0 2.245609 1.056330 1.303920 13 6 0 -5.706634 0.323073 -0.472503 14 6 0 -3.348012 -0.629609 -0.174904 15 6 0 -4.294476 0.193241 -1.053481 16 6 0 -0.812497 -1.717779 0.273903 17 6 0 2.538004 -1.575319 -0.434891 18 6 0 0.382749 -2.493180 -0.279708 19 6 0 2.316440 -2.027880 1.021902 20 6 0 1.279764 -3.129885 0.807644 21 6 0 -5.716337 1.143809 0.826908 22 6 0 3.565157 3.188881 0.016634 23 6 0 2.912476 0.898967 0.148762 24 6 0 3.595187 1.897821 -0.551167 25 6 0 3.874432 0.133052 -1.685683 26 6 0 2.292027 2.323398 1.730400 27 1 0 3.886753 -1.702172 2.094205 28 1 0 1.310569 -4.986167 0.206121 29 1 0 -7.465719 0.399401 1.151185 30 1 0 -6.640448 0.482017 -2.292176 31 1 0 -7.506380 1.159766 -1.080067 32 1 0 4.081660 5.156551 -0.148424 33 1 0 4.631408 4.137858 -1.458103 34 1 0 -6.077587 -0.693014 -0.221944 35 1 0 -3.805841 -1.589666 0.099099 36 1 0 -3.122081 -0.078435 0.742030 37 1 0 -4.383037 -0.278806 -2.041553 38 1 0 -3.890297 1.197701 -1.205040 39 1 0 -1.465866 -2.413134 0.816125 40 1 0 -0.474682 -0.939392 0.966743 41 1 0 3.214575 -2.278013 -0.936401 42 1 0 0.024190 -3.273094 -0.963888 43 1 0 1.840705 -1.205321 1.564738 44 1 0 0.725813 -3.357151 1.728784 45 1 0 4.157927 -0.591464 -2.439218 46 1 0 1.766163 2.528446 2.660881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2358326 0.0888725 0.0729274 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2520.9565970348 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31802591 A.U. after 15 cycles Convg = 0.8686D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001034797 RMS 0.000210219 Step number 11 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00141 0.00231 0.00234 0.00261 0.00293 Eigenvalues --- 0.00334 0.00474 0.00742 0.01083 0.01249 Eigenvalues --- 0.01340 0.01368 0.01855 0.02080 0.02132 Eigenvalues --- 0.02173 0.02222 0.02268 0.02324 0.02369 Eigenvalues --- 0.02373 0.02542 0.02728 0.02881 0.03075 Eigenvalues --- 0.03309 0.03625 0.03805 0.04122 0.04158 Eigenvalues --- 0.04252 0.04749 0.04807 0.04886 0.04932 Eigenvalues --- 0.05059 0.05271 0.05380 0.05412 0.05661 Eigenvalues --- 0.05712 0.05738 0.05862 0.05939 0.06731 Eigenvalues --- 0.07142 0.07663 0.08368 0.08465 0.09595 Eigenvalues --- 0.11060 0.11160 0.12264 0.12752 0.13640 Eigenvalues --- 0.13938 0.15557 0.15830 0.15982 0.16000 Eigenvalues --- 0.16000 0.16007 0.16016 0.16024 0.16105 Eigenvalues --- 0.16279 0.16835 0.17360 0.18137 0.18240 Eigenvalues --- 0.20305 0.21967 0.22135 0.22399 0.23295 Eigenvalues --- 0.23754 0.24431 0.24908 0.24981 0.25008 Eigenvalues --- 0.25146 0.25279 0.25342 0.25589 0.25852 Eigenvalues --- 0.25855 0.26837 0.27481 0.27632 0.27851 Eigenvalues --- 0.28336 0.28921 0.33857 0.34050 0.34205 Eigenvalues --- 0.34274 0.34311 0.34368 0.34505 0.34551 Eigenvalues --- 0.34573 0.34615 0.34821 0.34846 0.36014 Eigenvalues --- 0.38641 0.39179 0.39917 0.40049 0.41301 Eigenvalues --- 0.41961 0.43073 0.43958 0.43972 0.44180 Eigenvalues --- 0.44921 0.50130 0.50345 0.50946 0.51308 Eigenvalues --- 0.51351 0.51932 0.52953 0.53823 0.55472 Eigenvalues --- 0.56072 0.61033 0.62679 0.64359 0.71994 Eigenvalues --- 0.80904 0.979871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05419 -0.05419 Cosine: 0.886 > 0.500 Length: 1.128 GDIIS step was calculated using 2 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.07602962 RMS(Int)= 0.00053523 Iteration 2 RMS(Cart)= 0.00136485 RMS(Int)= 0.00008071 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00008071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47388 -0.00005 0.00007 0.00051 0.00058 3.47446 R2 3.47561 -0.00010 0.00008 0.00034 0.00042 3.47603 R3 2.66011 0.00046 0.00006 0.00215 0.00221 2.66232 R4 1.83225 -0.00014 -0.00001 -0.00038 -0.00039 1.83185 R5 2.68735 -0.00103 -0.00004 -0.00308 -0.00312 2.68423 R6 1.83169 0.00018 0.00000 0.00035 0.00035 1.83205 R7 2.57921 0.00083 -0.00024 -0.00263 -0.00286 2.57635 R8 1.83564 0.00027 0.00017 0.00193 0.00209 1.83774 R9 2.69310 -0.00057 -0.00004 -0.00354 -0.00363 2.68947 R10 2.72663 0.00008 -0.00000 -0.00141 -0.00145 2.72518 R11 2.27192 0.00082 -0.00001 0.00104 0.00103 2.27296 R12 2.78316 -0.00026 0.00011 0.00107 0.00119 2.78434 R13 1.92447 -0.00002 0.00002 0.00021 0.00023 1.92471 R14 1.92421 -0.00001 0.00003 0.00027 0.00030 1.92450 R15 2.55650 0.00000 0.00013 0.00132 0.00145 2.55795 R16 1.90595 -0.00011 0.00016 0.00138 0.00154 1.90749 R17 1.90525 -0.00013 0.00016 0.00133 0.00148 1.90673 R18 2.73383 0.00088 0.00031 0.00523 0.00554 2.73937 R19 2.62441 -0.00009 0.00013 0.00149 0.00162 2.62603 R20 2.62110 -0.00023 0.00013 0.00089 0.00102 2.62212 R21 2.61705 -0.00009 0.00010 0.00064 0.00074 2.61778 R22 2.46922 0.00070 -0.00013 -0.00007 -0.00020 2.46902 R23 2.54393 -0.00009 0.00001 -0.00047 -0.00046 2.54347 R24 2.53248 0.00011 -0.00005 -0.00027 -0.00032 2.53216 R25 2.53805 -0.00011 0.00007 0.00020 0.00026 2.53832 R26 2.52793 0.00024 -0.00002 0.00001 -0.00002 2.52791 R27 2.89602 -0.00005 -0.00001 -0.00032 -0.00033 2.89569 R28 2.90439 0.00069 0.00014 0.00305 0.00319 2.90758 R29 2.09821 -0.00008 0.00001 -0.00016 -0.00015 2.09806 R30 2.89367 0.00003 -0.00005 -0.00024 -0.00028 2.89339 R31 2.07560 -0.00010 0.00002 -0.00003 -0.00001 2.07559 R32 2.06630 -0.00003 0.00000 -0.00025 -0.00025 2.06605 R33 2.07608 -0.00004 0.00001 -0.00002 -0.00001 2.07607 R34 2.06601 0.00002 -0.00001 0.00006 0.00005 2.06606 R35 2.88847 0.00000 0.00017 0.00064 0.00081 2.88928 R36 2.07390 -0.00013 0.00003 -0.00010 -0.00007 2.07383 R37 2.07012 -0.00002 -0.00002 -0.00018 -0.00020 2.06992 R38 2.91297 0.00020 -0.00006 0.00034 0.00028 2.91324 R39 2.07271 -0.00013 -0.00001 0.00016 0.00015 2.07286 R40 2.92289 0.00075 -0.00072 -0.00179 -0.00248 2.92041 R41 2.07434 0.00019 -0.00005 0.00041 0.00036 2.07470 R42 2.88765 0.00034 0.00010 0.00377 0.00391 2.89156 R43 2.06802 -0.00027 -0.00003 -0.00106 -0.00109 2.06693 R44 2.07613 0.00009 0.00006 0.00102 0.00108 2.07721 R45 2.66588 0.00002 -0.00001 0.00016 0.00015 2.66602 R46 2.64136 0.00018 -0.00002 0.00042 0.00041 2.64177 R47 2.04676 -0.00021 0.00016 0.00108 0.00124 2.04800 R48 2.05657 -0.00010 0.00018 0.00150 0.00168 2.05825 A1 1.72705 -0.00025 0.00008 0.00006 0.00014 1.72719 A2 1.86830 -0.00003 0.00024 0.00182 0.00206 1.87036 A3 1.88298 0.00031 -0.00016 -0.00019 -0.00034 1.88263 A4 1.92240 0.00045 -0.00009 0.00217 0.00209 1.92448 A5 1.91786 0.00032 0.00033 0.00263 0.00214 1.91999 A6 1.91147 0.00011 -0.00013 -0.00077 -0.00091 1.91056 A7 1.94716 -0.00003 -0.00003 0.00002 -0.00002 1.94714 A8 1.86654 -0.00001 -0.00013 -0.00139 -0.00152 1.86502 A9 2.07498 0.00006 -0.00019 -0.00174 -0.00210 2.07288 A10 2.09510 -0.00007 -0.00011 -0.00173 -0.00201 2.09309 A11 2.09701 -0.00007 -0.00008 -0.00158 -0.00183 2.09519 A12 2.26844 0.00004 0.00024 0.00196 0.00219 2.27063 A13 2.16667 0.00007 -0.00029 -0.00180 -0.00210 2.16457 A14 1.84000 -0.00011 -0.00001 -0.00103 -0.00106 1.83894 A15 1.80909 -0.00017 -0.00001 -0.00061 -0.00063 1.80846 A16 2.06100 0.00004 -0.00006 -0.00066 -0.00072 2.06028 A17 1.94760 0.00047 -0.00021 -0.00011 -0.00032 1.94728 A18 1.90415 0.00013 -0.00011 -0.00048 -0.00059 1.90356 A19 1.86912 -0.00008 0.00002 0.00032 0.00034 1.86947 A20 1.97671 -0.00003 0.00007 0.00007 0.00014 1.97685 A21 1.95150 0.00002 -0.00005 0.00049 0.00044 1.95194 A22 1.89218 -0.00004 0.00005 0.00021 0.00026 1.89244 A23 1.87108 -0.00000 0.00001 -0.00059 -0.00057 1.87051 A24 1.91252 -0.00024 0.00000 -0.00114 -0.00114 1.91139 A25 1.90318 0.00004 0.00000 -0.00067 -0.00067 1.90251 A26 1.90437 0.00012 -0.00001 0.00123 0.00122 1.90560 A27 1.93392 0.00003 0.00003 -0.00015 -0.00012 1.93380 A28 1.91557 0.00006 -0.00003 0.00010 0.00007 1.91564 A29 1.89392 -0.00000 0.00000 0.00066 0.00067 1.89459 A30 1.97966 0.00008 -0.00006 0.00030 0.00025 1.97990 A31 1.87872 -0.00000 -0.00004 -0.00075 -0.00078 1.87793 A32 1.89165 -0.00009 0.00004 -0.00013 -0.00009 1.89156 A33 1.91236 -0.00005 0.00005 -0.00045 -0.00040 1.91196 A34 1.92276 0.00003 0.00001 0.00083 0.00083 1.92360 A35 1.87537 0.00003 -0.00001 0.00016 0.00016 1.87553 A36 1.93592 -0.00048 -0.00005 -0.00195 -0.00201 1.93392 A37 1.89192 0.00016 -0.00003 0.00057 0.00054 1.89246 A38 1.91089 0.00002 -0.00006 -0.00059 -0.00065 1.91025 A39 1.89976 0.00010 0.00005 0.00063 0.00069 1.90045 A40 1.92665 0.00029 0.00004 0.00079 0.00083 1.92748 A41 1.89792 -0.00008 0.00005 0.00060 0.00065 1.89857 A42 1.91255 0.00018 -0.00002 0.00227 0.00241 1.91496 A43 1.82903 0.00016 0.00075 0.01091 0.01128 1.84030 A44 1.93546 -0.00029 0.00008 -0.00308 -0.00290 1.93257 A45 2.01417 0.00011 -0.00043 -0.00083 -0.00114 2.01302 A46 1.86361 0.00005 -0.00011 -0.00238 -0.00259 1.86102 A47 1.90995 -0.00024 -0.00024 -0.00701 -0.00722 1.90272 A48 1.91962 0.00010 0.00049 0.00400 0.00459 1.92421 A49 1.84571 -0.00016 -0.00035 0.00121 0.00055 1.84626 A50 1.88392 -0.00005 -0.00040 -0.00587 -0.00618 1.87774 A51 1.99073 0.00022 -0.00016 0.00055 0.00052 1.99125 A52 1.90790 -0.00015 -0.00020 -0.00215 -0.00242 1.90548 A53 1.91254 0.00003 0.00060 0.00199 0.00263 1.91518 A54 1.99569 0.00012 -0.00059 -0.00645 -0.00688 1.98881 A55 1.97861 -0.00005 0.00003 -0.00304 -0.00288 1.97572 A56 1.94881 -0.00016 0.00003 -0.00226 -0.00228 1.94653 A57 1.74846 0.00010 -0.00015 0.00471 0.00423 1.75269 A58 1.88662 -0.00001 0.00066 0.00798 0.00866 1.89528 A59 1.89304 0.00003 0.00005 0.00036 0.00042 1.89345 A60 1.94794 -0.00015 0.00012 0.00068 0.00083 1.94877 A61 1.88036 0.00006 -0.00009 0.00070 0.00067 1.88102 A62 1.94323 -0.00015 0.00028 0.00030 0.00053 1.94376 A63 1.76721 -0.00015 -0.00038 0.00082 0.00018 1.76738 A64 1.96293 0.00023 0.00010 0.00008 0.00028 1.96321 A65 1.95378 0.00016 -0.00010 -0.00257 -0.00257 1.95121 A66 2.09234 0.00008 0.00013 0.00108 0.00120 2.09354 A67 2.00065 0.00018 -0.00006 0.00077 0.00071 2.00136 A68 2.18985 -0.00026 -0.00007 -0.00183 -0.00191 2.18795 A69 2.07486 -0.00006 -0.00001 -0.00035 -0.00036 2.07450 A70 2.13120 0.00008 -0.00003 -0.00005 -0.00008 2.13112 A71 2.07708 -0.00002 0.00005 0.00039 0.00043 2.07751 A72 2.25138 0.00030 -0.00010 0.00065 0.00055 2.25193 A73 1.83030 0.00023 -0.00007 0.00004 -0.00003 1.83027 A74 2.20121 -0.00053 0.00018 -0.00058 -0.00040 2.20081 A75 2.30642 -0.00025 0.00005 -0.00055 -0.00049 2.30592 A76 1.94807 -0.00006 0.00006 0.00039 0.00045 1.94852 A77 2.02868 0.00031 -0.00011 0.00016 0.00005 2.02874 A78 1.99717 0.00011 0.00003 0.00105 0.00106 1.99823 A79 2.09789 0.00007 -0.00021 -0.00150 -0.00172 2.09617 A80 2.18812 -0.00018 0.00018 0.00047 0.00064 2.18876 A81 2.25074 -0.00027 0.00016 0.00082 0.00097 2.25171 A82 2.01241 0.00012 -0.00006 -0.00048 -0.00054 2.01187 A83 2.02003 0.00015 -0.00011 -0.00033 -0.00044 2.01959 D1 3.01234 0.00003 0.00067 0.00377 0.00443 3.01678 D2 -1.15132 -0.00006 0.00070 0.00246 0.00316 -1.14816 D3 0.91459 0.00003 0.00070 0.00359 0.00429 0.91888 D4 2.82764 -0.00001 -0.00128 0.01168 0.01040 2.83804 D5 0.74285 0.00006 -0.00129 0.01171 0.01042 0.75327 D6 -1.32508 0.00006 -0.00130 0.01099 0.00969 -1.31540 D7 1.56443 -0.00012 0.00140 -0.00732 -0.00581 1.55861 D8 -2.72903 0.00005 0.00083 -0.00769 -0.00696 -2.73599 D9 -0.58453 -0.00007 0.00094 -0.01125 -0.01031 -0.59484 D10 -1.24534 0.00011 0.00199 0.03952 0.04138 -1.20396 D11 3.11261 0.00033 0.00242 0.03785 0.04040 -3.13017 D12 0.96403 0.00018 0.00243 0.04039 0.04282 1.00685 D13 -3.02543 -0.00013 -0.00037 -0.01042 -0.01080 -3.03623 D14 0.14315 -0.00020 -0.00015 -0.01096 -0.01111 0.13204 D15 -2.55740 0.00004 0.00580 0.04068 0.04648 -2.51091 D16 -0.38631 0.00037 0.00572 0.04764 0.05348 -0.33283 D17 1.67281 0.00004 0.00590 0.04405 0.04992 1.72273 D18 2.08285 -0.00001 -0.00698 -0.03650 -0.04348 2.03937 D19 -0.07431 -0.00024 -0.00685 -0.04024 -0.04713 -0.12144 D20 -2.12010 -0.00017 -0.00717 -0.04032 -0.04747 -2.16757 D21 1.10279 -0.00005 0.00032 -0.00316 -0.00284 1.09995 D22 -3.06523 -0.00000 0.00021 -0.00266 -0.00245 -3.06768 D23 -1.00630 -0.00007 0.00028 -0.00313 -0.00285 -1.00914 D24 -3.11737 -0.00001 0.00006 -0.00537 -0.00531 -3.12267 D25 -1.00221 0.00005 -0.00005 -0.00486 -0.00491 -1.00712 D26 1.05673 -0.00003 0.00002 -0.00534 -0.00531 1.05142 D27 -0.09494 -0.00028 -0.00131 -0.01630 -0.01760 -0.11253 D28 3.05612 -0.00027 -0.00122 -0.01510 -0.01630 3.03982 D29 -3.04508 0.00017 0.00117 0.01358 0.01473 -3.03035 D30 0.10597 0.00019 0.00126 0.01479 0.01603 0.12200 D31 1.42514 -0.00015 0.00200 -0.02350 -0.02163 1.40351 D32 -0.63380 -0.00056 0.00134 -0.03865 -0.03718 -0.67098 D33 -2.76065 -0.00036 0.00202 -0.02732 -0.02529 -2.78594 D34 -1.55976 -0.00006 0.00269 -0.01496 -0.01240 -1.57216 D35 2.66449 -0.00047 0.00203 -0.03010 -0.02795 2.63654 D36 0.53763 -0.00027 0.00271 -0.01878 -0.01605 0.52158 D37 0.14408 -0.00004 0.00018 -0.00421 -0.00401 0.14007 D38 -3.02249 -0.00006 0.00065 0.00046 0.00113 -3.02136 D39 -3.13190 -0.00011 -0.00043 -0.01165 -0.01208 3.13921 D40 -0.01528 -0.00013 0.00004 -0.00698 -0.00693 -0.02222 D41 3.03225 0.00017 -0.00071 0.00487 0.00417 3.03643 D42 -0.10718 -0.00009 -0.00033 -0.00455 -0.00486 -0.11205 D43 0.01504 0.00024 -0.00019 0.01139 0.01120 0.02624 D44 -3.12440 -0.00003 0.00019 0.00197 0.00216 -3.12224 D45 3.13289 0.00013 0.00000 0.00739 0.00739 3.14029 D46 -0.00306 0.00014 -0.00022 0.00530 0.00508 0.00201 D47 -0.00751 -0.00023 0.00025 -0.01029 -0.01004 -0.01754 D48 3.13180 0.00005 -0.00016 -0.00030 -0.00045 3.13136 D49 -3.12628 0.00001 0.00006 0.00024 0.00030 -3.12598 D50 0.00615 -0.00000 -0.00004 -0.00093 -0.00096 0.00519 D51 -0.00297 0.00003 0.00018 0.00408 0.00426 0.00129 D52 3.14017 -0.00005 0.00019 -0.00172 -0.00153 3.13864 D53 3.12193 0.00001 0.00031 0.00409 0.00441 3.12634 D54 0.01022 0.00002 -0.00024 -0.00150 -0.00175 0.00847 D55 -0.00497 -0.00005 -0.00005 -0.00281 -0.00286 -0.00783 D56 3.13507 0.00004 -0.00005 0.00301 0.00296 3.13802 D57 -3.06125 0.00001 0.00030 0.00925 0.00956 -3.05169 D58 -0.94259 -0.00001 0.00030 0.00835 0.00866 -0.93394 D59 1.08081 -0.00003 0.00030 0.00808 0.00838 1.08919 D60 1.15774 0.00001 0.00038 0.00887 0.00924 1.16698 D61 -3.00678 -0.00001 0.00038 0.00796 0.00834 -2.99844 D62 -0.98338 -0.00003 0.00038 0.00770 0.00807 -0.97531 D63 -0.90125 0.00002 0.00035 0.00917 0.00952 -0.89173 D64 1.21741 0.00001 0.00035 0.00826 0.00862 1.22602 D65 -3.04238 -0.00001 0.00035 0.00800 0.00835 -3.03403 D66 1.27758 -0.00007 0.00007 -0.00530 -0.00524 1.27234 D67 -1.83528 -0.00015 0.00030 -0.00593 -0.00563 -1.84091 D68 -2.92064 0.00005 -0.00009 -0.00540 -0.00549 -2.92613 D69 0.24968 -0.00003 0.00014 -0.00603 -0.00588 0.24380 D70 -0.84907 0.00001 -0.00004 -0.00524 -0.00528 -0.85435 D71 2.32125 -0.00007 0.00019 -0.00586 -0.00567 2.31558 D72 2.98193 -0.00001 -0.00097 -0.00398 -0.00495 2.97698 D73 0.88224 -0.00002 -0.00092 -0.00291 -0.00383 0.87841 D74 -1.17741 -0.00004 -0.00095 -0.00333 -0.00428 -1.18169 D75 0.88103 0.00008 -0.00099 -0.00232 -0.00331 0.87772 D76 -1.21867 0.00006 -0.00094 -0.00124 -0.00219 -1.22085 D77 3.00487 0.00004 -0.00097 -0.00166 -0.00263 3.00223 D78 -1.21034 0.00002 -0.00099 -0.00311 -0.00411 -1.21445 D79 2.97315 0.00001 -0.00095 -0.00204 -0.00299 2.97016 D80 0.91350 -0.00001 -0.00097 -0.00246 -0.00343 0.91007 D81 1.03651 -0.00005 -0.00031 -0.00041 -0.00060 1.03591 D82 3.10652 -0.00004 -0.00051 0.00432 0.00371 3.11022 D83 -1.02901 0.00004 0.00001 0.00567 0.00567 -1.02334 D84 3.11659 -0.00008 -0.00034 -0.00049 -0.00072 3.11588 D85 -1.09659 -0.00007 -0.00055 0.00424 0.00359 -1.09300 D86 1.05108 0.00001 -0.00002 0.00559 0.00555 1.05663 D87 -1.08474 0.00005 -0.00022 0.00112 0.00100 -1.08373 D88 0.98527 0.00007 -0.00043 0.00584 0.00531 0.99058 D89 3.13293 0.00014 0.00009 0.00719 0.00728 3.14021 D90 2.80766 -0.00026 -0.00270 -0.04031 -0.04309 2.76457 D91 0.68590 -0.00032 -0.00235 -0.03652 -0.03898 0.64692 D92 -1.29332 -0.00039 -0.00256 -0.04165 -0.04427 -1.33760 D93 -1.37051 0.00014 -0.00246 -0.03022 -0.03269 -1.40320 D94 2.79092 0.00008 -0.00210 -0.02643 -0.02858 2.76234 D95 0.81169 0.00001 -0.00232 -0.03156 -0.03387 0.77782 D96 0.73127 0.00010 -0.00309 -0.03921 -0.04226 0.68901 D97 -1.39049 0.00004 -0.00274 -0.03543 -0.03814 -1.42863 D98 2.91347 -0.00003 -0.00295 -0.04056 -0.04343 2.87004 D99 -1.49393 0.00002 0.00534 0.01339 0.01876 -1.47517 D100 0.50251 -0.00005 0.00508 0.01489 0.01995 0.52246 D101 2.59068 0.00016 0.00479 0.01238 0.01716 2.60784 D102 2.67763 -0.00013 0.00507 0.00725 0.01234 2.68997 D103 -1.60912 -0.00020 0.00481 0.00875 0.01353 -1.59559 D104 0.47905 0.00001 0.00452 0.00624 0.01074 0.48979 D105 0.53250 -0.00011 0.00498 0.00815 0.01312 0.54561 D106 2.52893 -0.00018 0.00473 0.00965 0.01431 2.54324 D107 -1.66608 0.00003 0.00443 0.00714 0.01152 -1.65457 D108 -0.79065 -0.00009 -0.00095 0.02148 0.02053 -0.77012 D109 -2.83704 0.00012 -0.00088 0.02008 0.01926 -2.81779 D110 1.35146 -0.00013 -0.00073 0.02070 0.02001 1.37147 D111 1.34324 0.00009 -0.00173 0.01526 0.01357 1.35681 D112 -0.70315 0.00030 -0.00166 0.01386 0.01229 -0.69086 D113 -2.79783 0.00005 -0.00150 0.01447 0.01305 -2.78478 D114 -2.96565 0.00013 -0.00105 0.02628 0.02519 -2.94047 D115 1.27114 0.00034 -0.00098 0.02488 0.02391 1.29505 D116 -0.82354 0.00009 -0.00082 0.02550 0.02467 -0.79887 D117 -0.00513 -0.00003 -0.00054 -0.00601 -0.00654 -0.01168 D118 3.13062 -0.00003 -0.00030 -0.00384 -0.00414 3.12648 D119 -3.13725 -0.00001 -0.00044 -0.00480 -0.00524 3.14069 D120 -0.00150 -0.00001 -0.00021 -0.00263 -0.00284 -0.00434 D121 0.01191 0.00000 0.00011 0.00128 0.00139 0.01331 D122 -3.12502 0.00000 -0.00007 -0.00045 -0.00052 -3.12554 D123 3.12948 -0.00000 0.00056 0.00579 0.00636 3.13583 D124 -0.00746 0.00000 0.00037 0.00407 0.00444 -0.00302 Item Value Threshold Converged? Maximum Force 0.001035 0.002500 YES RMS Force 0.000210 0.001667 YES Maximum Displacement 0.354962 0.010000 NO RMS Displacement 0.076453 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.134036 0.000000 3 O 5.201435 2.708522 0.000000 4 O 6.083810 10.962373 10.431678 0.000000 5 O 3.099253 3.610617 3.062602 8.937558 0.000000 6 O 4.726698 9.370570 9.191859 2.223244 7.328960 7 N 5.182219 11.081447 10.196045 2.991594 8.247595 8 N 7.836184 7.157374 8.871372 11.461844 6.572234 9 N 4.922821 3.207139 4.301292 10.217648 2.349274 10 N 6.403248 5.193292 6.450220 11.414932 4.274580 11 N 6.620876 5.985912 7.777752 9.762394 5.687939 12 N 4.961977 3.850297 5.445201 8.921955 3.665597 13 C 4.168425 9.838242 8.984275 2.444816 7.233767 14 C 1.838604 7.307674 6.467657 4.284631 4.771478 15 C 2.757813 8.657114 7.813401 3.764410 5.821936 16 C 1.839437 4.576624 3.776615 6.809435 2.437938 17 C 4.397691 2.474834 2.878682 9.953098 1.423204 18 C 2.778320 3.659659 2.454822 8.305879 1.442106 19 C 4.730704 1.408842 2.384533 9.715270 2.360184 20 C 4.208317 2.454527 1.420434 9.224941 2.383343 21 C 4.854840 9.927555 9.432953 1.363343 7.716503 22 C 6.741386 5.957462 7.662467 10.527162 5.429560 23 C 5.103281 3.798386 5.284028 9.735783 3.229622 24 C 6.025795 4.945082 6.467982 10.539591 4.250712 25 C 5.763786 4.264056 5.234601 11.185713 3.231868 26 C 5.782722 5.039967 6.772044 8.981335 4.901782 27 H 6.549295 0.969374 3.664082 11.141770 4.099126 28 H 5.226177 3.630404 0.969478 10.305013 3.559752 29 H 6.263692 11.344509 10.588624 0.972489 9.211715 30 H 5.195817 11.254980 10.162873 3.881677 8.244690 31 H 6.096433 11.895084 11.010526 2.692597 9.175441 32 H 8.397327 7.927233 9.701032 11.523495 7.386274 33 H 8.110663 7.439388 9.028512 12.061847 6.688297 34 H 4.383395 9.897321 8.824545 2.620199 7.418790 35 H 2.429435 7.503190 6.378695 4.321483 5.175829 36 H 2.428328 7.083057 6.616641 4.019365 4.951536 37 H 2.845856 8.964195 7.860304 4.567736 5.866628 38 H 3.012091 8.722465 8.158587 4.054564 5.851854 39 H 2.421619 5.018282 3.939600 6.501405 3.376029 40 H 2.434150 4.301763 4.185255 6.744820 2.719321 41 H 5.176670 2.603408 2.710618 10.916298 2.081773 42 H 2.939753 4.420609 2.536403 8.547061 2.059556 43 H 4.512799 2.076559 3.315746 9.010758 2.729277 44 H 4.474743 2.900289 2.088960 8.829808 3.308240 45 H 6.106852 4.540744 5.127347 11.810622 3.406691 46 H 6.050324 5.490979 7.211198 8.515131 5.550081 6 7 8 9 10 6 O 0.000000 7 N 3.286625 0.000000 8 N 9.244135 11.065800 0.000000 9 N 8.304084 9.726160 4.627927 0.000000 10 N 9.341066 10.671580 3.061611 2.266151 0.000000 11 N 7.575469 9.845478 2.324345 4.049114 3.717201 12 N 6.899249 9.041231 4.171647 2.466985 3.594741 13 C 2.440507 1.473411 10.450263 8.764361 9.935624 14 C 3.197149 3.832477 8.826981 6.416057 7.874070 15 C 2.853720 2.448266 9.244516 7.365500 8.510135 16 C 5.450906 6.599188 7.746144 4.231405 6.173387 17 C 8.240112 9.492568 6.053586 1.449613 3.634211 18 C 6.941815 7.871888 7.716873 3.531668 5.624005 19 C 8.110860 9.699334 6.742597 2.527987 4.761148 20 C 7.890474 9.156579 8.040045 3.686736 5.944095 21 C 1.202797 2.423312 10.242447 8.966760 10.107650 22 C 8.331508 10.261121 1.353611 3.529881 2.555544 23 C 7.697358 9.474352 3.648984 1.389637 2.302547 24 C 8.414137 10.092481 2.419186 2.209581 1.385272 25 C 9.225311 10.420582 4.272485 1.387564 1.306547 26 C 6.866046 9.252649 3.538483 3.569744 4.026471 27 H 9.445708 11.367559 6.568436 3.159111 4.909442 28 H 9.246840 10.033526 9.698442 5.127426 7.268137 29 H 3.017035 2.807856 12.165513 10.667585 11.934585 30 H 4.187241 1.018511 11.425451 9.862025 10.809651 31 H 3.612693 1.018403 11.907712 10.651928 11.621351 32 H 9.301065 11.247488 1.009399 5.518679 4.064309 33 H 9.857867 11.443808 1.009001 4.730028 2.781859 34 H 3.172428 2.166994 11.210024 9.136289 10.496322 35 H 3.750131 4.099800 9.771624 7.020549 8.657731 36 H 2.610220 4.225940 8.406418 6.292491 7.743005 37 H 3.911153 2.608475 9.662728 7.578635 8.681255 38 H 2.669473 2.690551 8.476809 7.102384 7.999992 39 H 5.450317 6.554311 8.754225 5.211210 7.228919 40 H 5.169215 6.835111 7.036640 3.904112 5.790842 41 H 9.258606 10.328042 6.604128 2.052961 3.877613 42 H 7.379923 7.875379 8.586463 4.338117 6.319272 43 H 7.330869 9.204777 6.301680 2.675731 4.787013 44 H 7.640812 9.081170 8.642787 4.543756 6.805394 45 H 9.932352 10.871028 5.187623 2.146686 2.126587 46 H 6.455688 9.124200 4.379304 4.492569 5.114884 11 12 13 14 15 11 N 0.000000 12 N 2.416968 0.000000 13 C 9.026123 7.987244 0.000000 14 C 7.330835 5.845353 2.561040 0.000000 15 C 7.949106 6.824384 1.532332 1.531115 0.000000 16 C 6.253857 4.137065 5.355429 2.795986 4.187995 17 C 5.226141 3.173354 8.432857 5.941251 7.058015 18 C 6.503021 4.256090 6.712715 4.173516 5.448493 19 C 5.463339 3.127198 8.482256 5.945198 7.266924 20 C 6.708743 4.314539 7.898941 5.352409 6.750877 21 C 8.626519 7.773635 1.538623 3.130628 2.543506 22 C 1.345945 2.818804 9.516025 7.731501 8.299088 23 C 2.683152 1.343220 8.520282 6.323862 7.210108 24 C 2.375917 2.443591 9.288247 7.271765 7.954649 25 C 4.432737 3.528073 9.598459 7.365530 8.138750 26 C 1.339960 1.337714 8.283846 6.424347 7.232920 27 H 5.367611 3.431535 10.135732 7.657049 8.969549 28 H 8.564046 6.205392 8.825175 6.389087 7.725030 29 H 10.505649 9.535601 2.396871 4.458047 3.871507 30 H 10.324124 9.425113 2.051477 4.064117 2.666389 31 H 10.620269 9.852169 2.076304 4.616662 3.354357 32 H 2.508970 4.721199 10.679939 9.226251 9.567418 33 H 3.238252 4.776524 10.887826 9.243062 9.613591 34 H 9.704990 8.443259 1.110246 2.726924 2.157851 35 H 8.208089 6.537287 2.755087 1.098354 2.178300 36 H 6.716947 5.314911 2.885707 1.093307 2.161344 37 H 8.557834 7.379705 2.138433 2.162602 1.098609 38 H 7.283393 6.452041 2.144716 2.167129 1.093310 39 H 7.135274 4.980591 5.213858 2.781789 4.280673 40 H 5.353767 3.251187 5.567795 3.101646 4.463798 41 H 6.052445 4.143129 9.300515 6.807765 7.900775 42 H 7.507247 5.317226 6.782704 4.358601 5.534987 43 H 4.731664 2.329977 7.963391 5.500492 6.819818 44 H 7.076850 4.663699 7.736069 5.264054 6.752629 45 H 5.512883 4.515614 10.080294 7.824652 8.584864 46 H 2.056192 2.059155 8.106741 6.392751 7.220531 16 17 18 19 20 16 C 0.000000 17 C 3.409031 0.000000 18 C 1.528939 2.347256 0.000000 19 C 3.224420 1.541623 2.377693 0.000000 20 C 2.579704 2.360371 1.545414 1.530148 0.000000 21 C 5.716572 8.753598 7.198346 8.634537 8.212912 22 C 6.489926 4.899134 6.485936 5.471791 6.761129 23 C 4.471640 2.574378 4.221067 3.126935 4.392720 24 C 5.688158 3.636385 5.424468 4.427191 5.698092 25 C 5.377463 2.505490 4.592918 3.794188 4.864381 26 C 5.172591 4.471784 5.500199 4.437387 5.611476 27 H 5.041865 2.863006 4.308416 1.931469 3.241788 28 H 3.891155 3.680601 2.683207 3.230726 1.950003 29 H 7.053427 10.302073 8.504725 10.081850 9.459002 30 H 6.728485 9.559863 7.877806 9.859959 9.229406 31 H 7.411110 10.403386 8.729054 10.530179 9.957840 32 H 8.353641 6.916686 8.462485 7.504907 8.794234 33 H 8.110016 6.173150 7.942801 7.044457 8.316915 34 H 5.381093 8.636621 6.704465 8.573466 7.814580 35 H 2.999382 6.347662 4.305351 6.195568 5.362097 36 H 2.874551 5.936400 4.380397 5.770618 5.361401 37 H 4.489081 7.201866 5.538959 7.562878 6.946270 38 H 4.493526 7.012344 5.722046 7.333768 7.038092 39 H 1.097422 4.263336 2.151351 3.797348 2.836640 40 H 1.095356 3.351471 2.169557 2.985749 2.814076 41 H 4.245964 1.096909 2.936289 2.163771 2.762658 42 H 2.155399 3.093193 1.097884 3.284628 2.176995 43 H 2.998092 2.155947 2.695257 1.093773 2.144544 44 H 2.680512 3.340104 2.212653 2.190584 1.099211 45 H 5.768040 2.757388 4.765304 4.163228 5.037297 46 H 5.370340 5.204170 5.915794 4.906888 5.960005 21 22 23 24 25 21 C 0.000000 22 C 9.309791 0.000000 23 C 8.505851 2.385063 0.000000 24 C 9.274954 1.410800 1.397964 0.000000 25 C 9.886682 3.511386 2.208657 2.116193 0.000000 26 C 7.875000 2.302822 2.216966 2.661125 4.355359 27 H 10.104534 5.394027 3.457569 4.520601 4.183351 28 H 9.366065 8.481117 6.098174 7.294205 6.039461 29 H 1.929475 11.210751 10.293113 11.131600 11.628170 30 H 3.321733 10.629193 9.742738 10.351336 10.490874 31 H 2.619762 11.106760 10.357958 10.993754 11.383419 32 H 10.353947 2.041141 4.425425 3.319458 5.256975 33 H 10.801905 2.052572 4.003491 2.629355 4.080934 34 H 2.146789 10.202201 8.998277 9.878325 10.040085 35 H 3.420719 8.626138 7.044484 8.091750 8.032352 36 H 2.878674 7.282718 5.993701 6.969012 7.332993 37 H 3.469167 8.757540 7.594232 8.292122 8.239483 38 H 2.730097 7.622649 6.807855 7.403794 7.784370 39 H 5.562804 7.474233 5.447597 6.713232 6.398490 40 H 5.648976 5.743018 3.835855 5.093175 5.150397 41 H 9.717618 5.563360 3.375985 4.211784 2.604240 42 H 7.472130 7.407367 5.172584 6.286796 5.216327 43 H 7.949526 4.971152 2.757898 4.145369 4.054654 44 H 7.933417 7.319586 5.023702 6.393416 5.808750 45 H 10.504728 4.547456 3.236291 3.175141 1.083756 46 H 7.513983 3.265567 3.206857 3.749972 5.392845 26 27 28 29 30 26 C 0.000000 27 H 4.478754 0.000000 28 H 7.523078 4.583644 0.000000 29 H 9.694576 11.597487 10.375943 0.000000 30 H 9.739135 11.608369 9.941802 3.537476 0.000000 31 H 10.012837 12.172984 10.816882 2.345930 1.635884 32 H 3.840813 7.291537 10.518311 12.276919 11.673186 33 H 4.350156 6.911810 9.853290 12.723405 11.727157 34 H 8.856114 10.272265 8.557103 2.245487 2.447016 35 H 7.210685 7.944807 6.150439 4.310443 4.239090 36 H 5.758950 7.318839 6.644012 4.403134 4.678881 37 H 7.890476 9.355473 7.701177 4.492479 2.387910 38 H 6.707462 8.936484 8.189759 4.354317 3.045651 39 H 5.975849 5.548491 3.840044 6.660078 6.686949 40 H 4.202167 4.573051 4.488346 7.130616 7.109218 41 H 5.407705 3.117812 3.527893 11.216554 10.318192 42 H 6.553529 5.175763 2.414976 8.625787 7.747417 43 H 3.577308 2.174037 4.052872 9.454579 9.469108 44 H 5.866692 3.595095 2.318868 9.058296 9.219526 45 H 5.419082 4.625118 5.880158 12.184903 10.846263 46 H 1.089178 4.920777 7.907636 9.277853 9.702601 31 32 33 34 35 31 H 0.000000 32 H 12.041213 0.000000 33 H 12.322386 1.748385 0.000000 34 H 2.491034 11.489811 11.647393 0.000000 35 H 4.754343 10.200061 10.187633 2.457752 0.000000 36 H 4.912312 8.730446 8.926437 3.165394 1.779279 37 H 3.565453 10.053006 9.928971 2.523633 2.575915 38 H 3.622494 8.739493 8.849370 3.053382 3.078678 39 H 7.272661 9.328361 9.158152 5.027805 2.584061 40 H 7.618401 7.579540 7.505002 5.721280 3.493801 41 H 11.254637 7.528348 6.588838 9.456462 7.142123 42 H 8.732529 9.360428 8.732294 6.665299 4.323378 43 H 10.000954 6.963350 6.742776 8.119936 5.836073 44 H 9.805075 9.322281 9.018954 7.558576 5.130291 45 H 11.854455 6.188558 4.853037 10.464221 8.418724 46 H 9.804035 4.489410 5.269170 8.659228 7.133565 36 37 38 39 40 36 H 0.000000 37 H 3.061851 0.000000 38 H 2.450932 1.767210 0.000000 39 H 2.876664 4.606283 4.803664 0.000000 40 H 2.788978 4.970822 4.578551 1.782730 0.000000 41 H 6.900055 7.936151 7.897767 5.013014 4.345800 42 H 4.801525 5.428189 5.942957 2.476600 3.069142 43 H 5.147538 7.259696 6.815563 3.589103 2.406498 44 H 5.163655 7.053094 7.126476 2.553526 2.816287 45 H 7.920879 8.559420 8.304437 6.749830 5.726043 46 H 5.583062 7.996005 6.723625 6.025912 4.311940 41 42 43 44 45 41 H 0.000000 42 H 3.387599 0.000000 43 H 3.045339 3.752571 0.000000 44 H 3.821938 2.781026 2.421264 0.000000 45 H 2.435758 5.190610 4.657187 6.071095 0.000000 46 H 6.188355 6.986318 3.912830 6.019447 6.440485 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.722734 -1.016335 -1.084770 2 8 0 3.574530 -2.452115 1.654561 3 8 0 2.078068 -4.275857 0.323901 4 8 0 -6.816057 1.039887 1.531097 5 8 0 1.312147 -1.643159 -1.040577 6 8 0 -4.758577 1.807705 1.184619 7 7 0 -6.518764 0.913731 -1.443013 8 7 0 3.960642 4.350652 -0.536622 9 7 0 3.104866 -0.197283 -0.577229 10 7 0 4.134100 1.507441 -1.658909 11 7 0 2.639236 3.438174 1.143809 12 7 0 2.102142 1.085362 1.276249 13 6 0 -5.647735 0.241925 -0.462745 14 6 0 -3.279232 -0.685302 -0.163794 15 6 0 -4.238852 0.112184 -1.051183 16 6 0 -0.734643 -1.756042 0.279062 17 6 0 2.593437 -1.545536 -0.428796 18 6 0 0.465589 -2.524388 -0.274782 19 6 0 2.391428 -2.018240 1.024595 20 6 0 1.375009 -3.141985 0.811420 21 6 0 -5.657757 1.099727 0.814533 22 6 0 3.359939 3.272479 0.019221 23 6 0 2.820759 0.952798 0.149193 24 6 0 3.476060 1.980495 -0.535441 25 6 0 3.877082 0.226459 -1.649357 26 6 0 2.066765 2.356902 1.690271 27 1 0 3.975871 -1.676285 2.074918 28 1 0 1.433717 -4.985466 0.178457 29 1 0 -7.405101 0.359276 1.162950 30 1 0 -6.594203 0.338686 -2.280269 31 1 0 -7.463366 1.035892 -1.082531 32 1 0 3.772460 5.264251 -0.150862 33 1 0 4.423442 4.264651 -1.429091 34 1 0 -6.004768 -0.770705 -0.180339 35 1 0 -3.728396 -1.642025 0.135061 36 1 0 -3.047970 -0.112702 0.738407 37 1 0 -4.331233 -0.380856 -2.028587 38 1 0 -3.844638 1.116769 -1.226482 39 1 0 -1.376294 -2.451817 0.834504 40 1 0 -0.401404 -0.964455 0.958875 41 1 0 3.311855 -2.210090 -0.924229 42 1 0 0.108618 -3.312078 -0.951144 43 1 0 1.907710 -1.215415 1.588357 44 1 0 0.826867 -3.377098 1.734745 45 1 0 4.219948 -0.488282 -2.388353 46 1 0 1.497101 2.542019 2.599955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2327307 0.0914448 0.0741015 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2526.8248171729 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31818912 A.U. after 12 cycles Convg = 0.5908D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001529341 RMS 0.000277752 Step number 12 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.52D+00 RLast= 2.15D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00055 0.00212 0.00232 0.00271 0.00287 Eigenvalues --- 0.00293 0.00342 0.00742 0.01002 0.01291 Eigenvalues --- 0.01309 0.01371 0.01854 0.02080 0.02135 Eigenvalues --- 0.02176 0.02222 0.02269 0.02323 0.02365 Eigenvalues --- 0.02374 0.02720 0.02774 0.02870 0.03162 Eigenvalues --- 0.03402 0.03755 0.03803 0.04130 0.04174 Eigenvalues --- 0.04252 0.04749 0.04819 0.04941 0.04995 Eigenvalues --- 0.05084 0.05269 0.05356 0.05501 0.05661 Eigenvalues --- 0.05723 0.05740 0.05929 0.06382 0.06731 Eigenvalues --- 0.07112 0.07654 0.08378 0.08421 0.09691 Eigenvalues --- 0.11058 0.11154 0.12265 0.12814 0.13637 Eigenvalues --- 0.13909 0.15551 0.15948 0.15964 0.15997 Eigenvalues --- 0.16000 0.16001 0.16021 0.16027 0.16083 Eigenvalues --- 0.16298 0.17088 0.17403 0.18172 0.18263 Eigenvalues --- 0.20336 0.21932 0.22131 0.22397 0.23489 Eigenvalues --- 0.23757 0.24449 0.24917 0.24982 0.25006 Eigenvalues --- 0.25226 0.25262 0.25470 0.25583 0.25702 Eigenvalues --- 0.26500 0.27282 0.27470 0.27797 0.28050 Eigenvalues --- 0.28315 0.30038 0.33904 0.34052 0.34251 Eigenvalues --- 0.34306 0.34354 0.34368 0.34503 0.34572 Eigenvalues --- 0.34602 0.34655 0.34812 0.35290 0.36877 Eigenvalues --- 0.38658 0.39326 0.39922 0.41244 0.41739 Eigenvalues --- 0.43059 0.43455 0.43967 0.44014 0.44167 Eigenvalues --- 0.45375 0.50297 0.50904 0.51299 0.51320 Eigenvalues --- 0.51571 0.52861 0.53268 0.53833 0.55562 Eigenvalues --- 0.56897 0.61038 0.62880 0.64386 0.71948 Eigenvalues --- 0.83991 0.987211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.136 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74076 -0.89997 0.37986 -0.22065 Cosine: 0.695 > 0.500 Length: 1.460 GDIIS step was calculated using 4 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.29987382 RMS(Int)= 0.00907650 Iteration 2 RMS(Cart)= 0.02548203 RMS(Int)= 0.00077865 Iteration 3 RMS(Cart)= 0.00017762 RMS(Int)= 0.00077508 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00077508 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47446 -0.00018 0.00069 0.00029 0.00098 3.47544 R2 3.47603 -0.00019 0.00069 0.00007 0.00076 3.47679 R3 2.66232 0.00039 0.00133 0.00682 0.00816 2.67048 R4 1.83185 -0.00012 -0.00031 -0.00121 -0.00153 1.83033 R5 2.68423 -0.00043 -0.00172 -0.00742 -0.00914 2.67509 R6 1.83205 0.00009 0.00015 0.00091 0.00106 1.83310 R7 2.57635 0.00149 -0.00152 -0.00629 -0.00781 2.56854 R8 1.83774 -0.00081 0.00167 0.00300 0.00467 1.84241 R9 2.68947 -0.00029 -0.00277 -0.00873 -0.01207 2.67740 R10 2.72518 0.00005 -0.00110 -0.00347 -0.00485 2.72033 R11 2.27296 0.00002 0.00041 0.00240 0.00281 2.27576 R12 2.78434 -0.00050 0.00096 0.00187 0.00283 2.78717 R13 1.92471 -0.00008 0.00015 0.00037 0.00052 1.92523 R14 1.92450 -0.00009 0.00019 0.00047 0.00066 1.92516 R15 2.55795 -0.00036 0.00106 0.00275 0.00381 2.56176 R16 1.90749 -0.00077 0.00131 0.00187 0.00318 1.91067 R17 1.90673 -0.00076 0.00126 0.00180 0.00306 1.90979 R18 2.73937 -0.00069 0.00421 0.00939 0.01360 2.75297 R19 2.62603 -0.00113 0.00167 0.00019 0.00188 2.62791 R20 2.62212 -0.00065 0.00077 0.00078 0.00154 2.62366 R21 2.61778 -0.00018 0.00049 0.00144 0.00192 2.61971 R22 2.46902 0.00079 -0.00043 0.00132 0.00088 2.46989 R23 2.54347 0.00013 -0.00047 -0.00085 -0.00133 2.54214 R24 2.53216 0.00039 -0.00050 0.00048 -0.00003 2.53213 R25 2.53832 -0.00035 0.00031 -0.00070 -0.00038 2.53794 R26 2.52791 0.00021 -0.00000 0.00012 0.00011 2.52803 R27 2.89569 -0.00003 -0.00018 -0.00090 -0.00108 2.89461 R28 2.90758 -0.00006 0.00251 0.00603 0.00854 2.91611 R29 2.09806 -0.00008 -0.00004 -0.00056 -0.00060 2.09746 R30 2.89339 0.00011 -0.00001 0.00008 0.00007 2.89346 R31 2.07559 -0.00012 0.00005 -0.00033 -0.00028 2.07531 R32 2.06605 0.00009 -0.00025 -0.00033 -0.00058 2.06547 R33 2.07607 -0.00002 0.00001 -0.00007 -0.00006 2.07601 R34 2.06606 0.00000 0.00003 0.00014 0.00017 2.06623 R35 2.88928 0.00004 0.00045 0.00253 0.00298 2.89225 R36 2.07383 -0.00011 -0.00007 -0.00041 -0.00048 2.07334 R37 2.06992 0.00007 -0.00014 -0.00009 -0.00024 2.06968 R38 2.91324 0.00020 0.00055 0.00171 0.00218 2.91542 R39 2.07286 -0.00016 0.00016 -0.00021 -0.00005 2.07281 R40 2.92041 0.00084 -0.00104 -0.00381 -0.00447 2.91594 R41 2.07470 0.00007 0.00023 0.00089 0.00112 2.07582 R42 2.89156 -0.00024 0.00233 0.00624 0.00905 2.90061 R43 2.06693 0.00025 -0.00094 -0.00095 -0.00189 2.06504 R44 2.07721 -0.00011 0.00075 0.00196 0.00272 2.07992 R45 2.66602 -0.00014 0.00024 -0.00022 0.00003 2.66605 R46 2.64177 -0.00014 0.00043 0.00011 0.00057 2.64234 R47 2.04800 -0.00065 0.00105 0.00094 0.00199 2.04999 R48 2.05825 -0.00069 0.00137 0.00163 0.00300 2.06125 A1 1.72719 -0.00020 0.00063 -0.00006 0.00057 1.72776 A2 1.87036 0.00004 0.00101 0.00566 0.00667 1.87704 A3 1.88263 0.00029 -0.00008 0.00057 0.00050 1.88313 A4 1.92448 0.00015 0.00037 0.00537 0.00573 1.93022 A5 1.91999 0.00030 0.00132 0.00727 0.00071 1.92070 A6 1.91056 0.00009 -0.00051 -0.00103 -0.00154 1.90902 A7 1.94714 0.00000 0.00056 0.00052 0.00108 1.94821 A8 1.86502 0.00003 -0.00113 -0.00251 -0.00365 1.86138 A9 2.07288 0.00006 -0.00135 -0.00613 -0.00962 2.06326 A10 2.09309 -0.00006 -0.00135 -0.00665 -0.01014 2.08295 A11 2.09519 -0.00009 -0.00110 -0.00660 -0.00997 2.08522 A12 2.27063 -0.00153 0.00265 -0.00485 -0.00230 2.26833 A13 2.16457 0.00117 -0.00215 0.00317 0.00093 2.16550 A14 1.83894 0.00036 -0.00127 -0.00012 -0.00145 1.83750 A15 1.80846 -0.00011 -0.00060 -0.00074 -0.00136 1.80710 A16 2.06028 0.00025 -0.00094 0.00029 -0.00066 2.05962 A17 1.94728 0.00041 -0.00024 0.00013 -0.00010 1.94718 A18 1.90356 0.00022 -0.00037 0.00001 -0.00036 1.90320 A19 1.86947 0.00001 0.00036 0.00143 0.00179 1.87125 A20 1.97685 -0.00009 0.00048 -0.00028 0.00020 1.97705 A21 1.95194 -0.00020 0.00009 0.00013 0.00023 1.95217 A22 1.89244 0.00002 -0.00005 0.00090 0.00085 1.89329 A23 1.87051 0.00003 -0.00050 -0.00223 -0.00273 1.86777 A24 1.91139 -0.00009 -0.00034 -0.00274 -0.00308 1.90831 A25 1.90251 0.00007 -0.00066 -0.00063 -0.00130 1.90121 A26 1.90560 -0.00003 0.00086 0.00175 0.00261 1.90820 A27 1.93380 -0.00001 0.00004 -0.00036 -0.00032 1.93348 A28 1.91564 0.00010 -0.00021 0.00085 0.00063 1.91627 A29 1.89459 -0.00003 0.00033 0.00120 0.00153 1.89612 A30 1.97990 -0.00005 0.00035 0.00078 0.00112 1.98102 A31 1.87793 0.00007 -0.00056 -0.00077 -0.00134 1.87660 A32 1.89156 -0.00000 -0.00024 -0.00050 -0.00074 1.89082 A33 1.91196 0.00002 -0.00034 -0.00060 -0.00095 1.91101 A34 1.92360 -0.00003 0.00068 0.00074 0.00142 1.92502 A35 1.87553 -0.00001 0.00008 0.00031 0.00039 1.87592 A36 1.93392 -0.00037 -0.00063 -0.00658 -0.00721 1.92671 A37 1.89246 0.00014 0.00013 0.00211 0.00224 1.89470 A38 1.91025 0.00001 -0.00018 -0.00220 -0.00238 1.90786 A39 1.90045 0.00004 0.00006 0.00135 0.00141 1.90186 A40 1.92748 0.00022 0.00040 0.00300 0.00338 1.93086 A41 1.89857 -0.00003 0.00024 0.00249 0.00272 1.90129 A42 1.91496 0.00033 0.00155 0.00472 0.00791 1.92286 A43 1.84030 -0.00003 0.00758 0.02515 0.02899 1.86930 A44 1.93257 -0.00013 -0.00231 -0.00393 -0.00534 1.92722 A45 2.01302 -0.00052 0.00100 -0.01075 -0.00852 2.00450 A46 1.86102 0.00024 -0.00277 -0.00198 -0.00568 1.85534 A47 1.90272 0.00011 -0.00517 -0.01353 -0.01827 1.88445 A48 1.92421 -0.00000 0.00241 0.00949 0.01283 1.93703 A49 1.84626 -0.00026 0.00114 -0.00343 -0.00493 1.84133 A50 1.87774 0.00012 -0.00429 -0.01194 -0.01542 1.86232 A51 1.99125 0.00012 0.00045 0.00150 0.00301 1.99426 A52 1.90548 -0.00002 -0.00097 -0.00284 -0.00444 1.90104 A53 1.91518 0.00004 0.00101 0.00643 0.00786 1.92304 A54 1.98881 0.00019 -0.00483 -0.01399 -0.01738 1.97143 A55 1.97572 -0.00022 -0.00274 -0.00879 -0.01031 1.96542 A56 1.94653 0.00004 -0.00019 -0.00339 -0.00411 1.94242 A57 1.75269 0.00018 0.00280 0.01128 0.01081 1.76350 A58 1.89528 -0.00021 0.00610 0.01738 0.02382 1.91909 A59 1.89345 0.00001 -0.00044 0.00008 -0.00012 1.89333 A60 1.94877 -0.00000 0.00113 0.00151 0.00298 1.95175 A61 1.88102 -0.00010 0.00062 -0.00057 0.00055 1.88157 A62 1.94376 -0.00005 0.00110 0.00126 0.00187 1.94563 A63 1.76738 -0.00004 0.00015 -0.00031 -0.00247 1.76492 A64 1.96321 0.00001 -0.00040 0.00101 0.00149 1.96470 A65 1.95121 0.00019 -0.00269 -0.00321 -0.00499 1.94622 A66 2.09354 -0.00020 0.00055 0.00126 0.00181 2.09535 A67 2.00136 0.00023 0.00034 0.00312 0.00346 2.00481 A68 2.18795 -0.00002 -0.00090 -0.00430 -0.00521 2.18273 A69 2.07450 0.00010 -0.00045 0.00003 -0.00043 2.07407 A70 2.13112 0.00007 -0.00006 0.00006 -0.00001 2.13111 A71 2.07751 -0.00017 0.00051 -0.00010 0.00041 2.07792 A72 2.25193 -0.00020 0.00070 0.00003 0.00062 2.25255 A73 1.83027 0.00029 0.00006 0.00026 0.00029 1.83055 A74 2.20081 -0.00009 -0.00068 0.00001 -0.00073 2.20008 A75 2.30592 0.00002 -0.00051 -0.00033 -0.00089 2.30503 A76 1.94852 -0.00022 0.00033 0.00025 0.00055 1.94908 A77 2.02874 0.00020 0.00018 0.00012 0.00027 2.02901 A78 1.99823 -0.00031 0.00129 0.00020 0.00145 1.99968 A79 2.09617 0.00040 -0.00170 -0.00077 -0.00250 2.09367 A80 2.18876 -0.00008 0.00040 0.00055 0.00092 2.18969 A81 2.25171 -0.00061 0.00119 -0.00042 0.00076 2.25248 A82 2.01187 0.00030 -0.00076 0.00019 -0.00057 2.01131 A83 2.01959 0.00031 -0.00044 0.00023 -0.00021 2.01938 D1 3.01678 0.00002 -0.00194 0.00938 0.00743 3.02421 D2 -1.14816 -0.00000 -0.00251 0.00685 0.00434 -1.14382 D3 0.91888 -0.00003 -0.00200 0.00895 0.00694 0.92582 D4 2.83804 -0.00000 0.01143 0.03013 0.04156 2.87960 D5 0.75327 0.00008 0.01165 0.03109 0.04275 0.79601 D6 -1.31540 0.00003 0.01140 0.02812 0.03953 -1.27587 D7 1.55861 -0.00015 -0.00264 -0.02180 -0.02341 1.53521 D8 -2.73599 0.00007 -0.00420 -0.02262 -0.02783 -2.76382 D9 -0.59484 -0.00005 -0.00697 -0.03163 -0.03861 -0.63345 D10 -1.20396 0.00011 0.02678 0.10967 0.13531 -1.06865 D11 -3.13017 0.00022 0.02571 0.10960 0.13647 -2.99370 D12 1.00685 0.00008 0.02795 0.11319 0.14114 1.14799 D13 -3.03623 0.00006 -0.00769 -0.02600 -0.03369 -3.06992 D14 0.13204 -0.00012 -0.00679 -0.02915 -0.03594 0.09610 D15 -2.51091 0.00063 0.02676 0.13878 0.16549 -2.34542 D16 -0.33283 0.00017 0.03355 0.14431 0.17871 -0.15412 D17 1.72273 0.00021 0.03059 0.14067 0.17085 1.89358 D18 2.03937 -0.00000 -0.02650 -0.12434 -0.15072 1.88865 D19 -0.12144 0.00001 -0.02917 -0.12957 -0.15883 -0.28027 D20 -2.16757 0.00005 -0.02885 -0.12953 -0.15814 -2.32571 D21 1.09995 0.00002 -0.00230 -0.00842 -0.01072 1.08923 D22 -3.06768 -0.00009 -0.00218 -0.00741 -0.00959 -3.07727 D23 -1.00914 -0.00010 -0.00229 -0.00939 -0.01168 -1.02082 D24 -3.12267 0.00012 -0.00368 -0.01187 -0.01555 -3.13823 D25 -1.00712 0.00001 -0.00357 -0.01086 -0.01442 -1.02155 D26 1.05142 -0.00000 -0.00368 -0.01283 -0.01651 1.03490 D27 -0.11253 -0.00029 -0.01176 -0.05142 -0.06284 -0.17537 D28 3.03982 -0.00028 -0.01109 -0.04934 -0.06010 2.97972 D29 -3.03035 0.00021 0.00891 0.04641 0.05499 -2.97536 D30 0.12200 0.00021 0.00958 0.04849 0.05773 0.17973 D31 1.40351 -0.00053 -0.01706 -0.10212 -0.12052 1.28299 D32 -0.67098 -0.00039 -0.02862 -0.13094 -0.15831 -0.82929 D33 -2.78594 -0.00037 -0.02060 -0.10539 -0.12591 -2.91185 D34 -1.57216 -0.00057 -0.00947 -0.08568 -0.09647 -1.66863 D35 2.63654 -0.00043 -0.02103 -0.11449 -0.13426 2.50227 D36 0.52158 -0.00041 -0.01301 -0.08894 -0.10187 0.41972 D37 0.14007 -0.00008 -0.00342 -0.00923 -0.01264 0.12742 D38 -3.02136 -0.00006 0.00030 0.00740 0.00772 -3.01364 D39 3.13921 0.00005 -0.01005 -0.02300 -0.03306 3.10615 D40 -0.02222 0.00008 -0.00633 -0.00638 -0.01269 -0.03491 D41 3.03643 -0.00033 0.00417 -0.00852 -0.00431 3.03212 D42 -0.11205 -0.00016 -0.00313 -0.01181 -0.01491 -0.12696 D43 0.02624 -0.00018 0.00988 0.00500 0.01488 0.04112 D44 -3.12224 -0.00001 0.00257 0.00171 0.00428 -3.11796 D45 3.14029 -0.00003 0.00573 0.01196 0.01767 -3.12522 D46 0.00201 -0.00013 0.00413 -0.00318 0.00094 0.00295 D47 -0.01754 0.00019 -0.00865 -0.00119 -0.00984 -0.02738 D48 3.13136 0.00001 -0.00089 0.00231 0.00145 3.13281 D49 -3.12598 0.00004 -0.00033 0.00140 0.00108 -3.12490 D50 0.00519 0.00004 -0.00098 -0.00061 -0.00158 0.00361 D51 0.00129 -0.00013 0.00349 0.00294 0.00642 0.00772 D52 3.13864 0.00017 -0.00200 0.00564 0.00364 -3.14091 D53 3.12634 0.00001 0.00264 0.01244 0.01509 3.14143 D54 0.00847 -0.00003 -0.00182 -0.00745 -0.00927 -0.00081 D55 -0.00783 0.00012 -0.00206 0.00091 -0.00115 -0.00899 D56 3.13802 -0.00017 0.00344 -0.00180 0.00164 3.13966 D57 -3.05169 -0.00009 0.00901 0.00059 0.00960 -3.04210 D58 -0.93394 -0.00005 0.00841 -0.00023 0.00818 -0.92576 D59 1.08919 -0.00002 0.00808 -0.00052 0.00756 1.09675 D60 1.16698 -0.00011 0.00875 -0.00127 0.00748 1.17446 D61 -2.99844 -0.00007 0.00814 -0.00208 0.00606 -2.99238 D62 -0.97531 -0.00004 0.00782 -0.00238 0.00544 -0.96988 D63 -0.89173 -0.00004 0.00934 0.00082 0.01016 -0.88157 D64 1.22602 -0.00000 0.00874 0.00001 0.00875 1.23477 D65 -3.03403 0.00003 0.00841 -0.00029 0.00812 -3.02591 D66 1.27234 -0.00002 -0.00380 -0.01485 -0.01865 1.25369 D67 -1.84091 -0.00020 -0.00287 -0.01830 -0.02116 -1.86207 D68 -2.92613 0.00014 -0.00396 -0.01386 -0.01782 -2.94395 D69 0.24380 -0.00005 -0.00303 -0.01730 -0.02033 0.22347 D70 -0.85435 0.00006 -0.00428 -0.01408 -0.01837 -0.87272 D71 2.31558 -0.00012 -0.00335 -0.01753 -0.02088 2.29470 D72 2.97698 0.00009 -0.00213 0.00480 0.00267 2.97965 D73 0.87841 0.00002 -0.00140 0.00570 0.00430 0.88271 D74 -1.18169 0.00003 -0.00169 0.00524 0.00355 -1.17814 D75 0.87772 0.00008 -0.00112 0.00758 0.00646 0.88418 D76 -1.22085 0.00000 -0.00039 0.00848 0.00810 -1.21276 D77 3.00223 0.00002 -0.00068 0.00803 0.00734 3.00958 D78 -1.21445 0.00006 -0.00142 0.00577 0.00435 -1.21009 D79 2.97016 -0.00001 -0.00069 0.00667 0.00599 2.97615 D80 0.91007 -0.00000 -0.00098 0.00621 0.00523 0.91530 D81 1.03591 0.00012 0.00020 0.01261 0.01381 1.04972 D82 3.11022 -0.00013 0.00368 0.01599 0.01876 3.12898 D83 -1.02334 -0.00001 0.00458 0.02327 0.02777 -0.99557 D84 3.11588 0.00010 0.00001 0.01208 0.01308 3.12896 D85 -1.09300 -0.00015 0.00349 0.01545 0.01804 -1.07496 D86 1.05663 -0.00003 0.00440 0.02274 0.02704 1.08367 D87 -1.08373 0.00022 0.00058 0.01777 0.01936 -1.06438 D88 0.99058 -0.00003 0.00406 0.02115 0.02431 1.01489 D89 3.14021 0.00009 0.00497 0.02843 0.03331 -3.10966 D90 2.76457 -0.00017 -0.02859 -0.11148 -0.14078 2.62379 D91 0.64692 -0.00012 -0.02469 -0.10129 -0.12683 0.52009 D92 -1.33760 -0.00014 -0.02754 -0.11249 -0.14042 -1.47802 D93 -1.40320 -0.00010 -0.02067 -0.09393 -0.11484 -1.51804 D94 2.76234 -0.00005 -0.01676 -0.08374 -0.10090 2.66144 D95 0.77782 -0.00006 -0.01962 -0.09495 -0.11449 0.66333 D96 0.68901 -0.00005 -0.02744 -0.11376 -0.14079 0.54823 D97 -1.42863 -0.00000 -0.02354 -0.10357 -0.12684 -1.55547 D98 2.87004 -0.00002 -0.02639 -0.11477 -0.14043 2.72960 D99 -1.47517 0.00001 0.01065 0.05925 0.07007 -1.40510 D100 0.52246 -0.00013 0.01189 0.05903 0.07059 0.59305 D101 2.60784 0.00007 0.00860 0.05554 0.06396 2.67180 D102 2.68997 0.00012 0.00657 0.04886 0.05562 2.74558 D103 -1.59559 -0.00001 0.00782 0.04864 0.05614 -1.53945 D104 0.48979 0.00018 0.00453 0.04515 0.04951 0.53929 D105 0.54561 0.00002 0.00674 0.04660 0.05321 0.59883 D106 2.54324 -0.00011 0.00799 0.04638 0.05373 2.59697 D107 -1.65457 0.00009 0.00470 0.04288 0.04710 -1.60746 D108 -0.77012 -0.00013 0.01548 0.04156 0.05705 -0.71307 D109 -2.81779 -0.00007 0.01390 0.04023 0.05465 -2.76314 D110 1.37147 -0.00015 0.01557 0.04070 0.05659 1.42806 D111 1.35681 0.00011 0.01011 0.02764 0.03809 1.39490 D112 -0.69086 0.00017 0.00853 0.02631 0.03568 -0.65517 D113 -2.78478 0.00009 0.01019 0.02679 0.03763 -2.74716 D114 -2.94047 -0.00004 0.01797 0.05201 0.06952 -2.87095 D115 1.29505 0.00002 0.01639 0.05068 0.06711 1.36217 D116 -0.79887 -0.00006 0.01806 0.05115 0.06906 -0.72982 D117 -0.01168 -0.00007 -0.00456 -0.02269 -0.02725 -0.03893 D118 3.12648 0.00003 -0.00291 -0.00700 -0.00991 3.11657 D119 3.14069 -0.00007 -0.00390 -0.02061 -0.02450 3.11619 D120 -0.00434 0.00003 -0.00224 -0.00492 -0.00716 -0.01150 D121 0.01331 0.00002 0.00159 0.00616 0.00775 0.02106 D122 -3.12554 -0.00006 0.00027 -0.00636 -0.00610 -3.13164 D123 3.13583 0.00005 0.00518 0.02214 0.02733 -3.12002 D124 -0.00302 -0.00003 0.00387 0.00962 0.01348 0.01046 Item Value Threshold Converged? Maximum Force 0.001529 0.002500 YES RMS Force 0.000278 0.001667 YES Maximum Displacement 1.489133 0.010000 NO RMS Displacement 0.314081 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.119304 0.000000 3 O 5.196467 2.676638 0.000000 4 O 6.093123 10.936793 10.505834 0.000000 5 O 3.113408 3.590585 3.012041 8.940946 0.000000 6 O 4.719027 9.317377 9.210070 2.222010 7.296941 7 N 5.178819 11.053561 10.218512 2.988451 8.250059 8 N 7.428400 7.313863 8.917655 10.396566 6.563712 9 N 4.751359 3.253065 4.354570 9.842904 2.356520 10 N 6.235781 5.207956 6.522199 10.874103 4.314781 11 N 6.024074 6.265269 7.792105 8.528009 5.618644 12 N 4.390808 4.165957 5.445755 8.061833 3.562658 13 C 4.167052 9.807801 9.020128 2.448014 7.237587 14 C 1.839124 7.280004 6.495722 4.297491 4.777815 15 C 2.755317 8.629491 7.828015 3.766765 5.824380 16 C 1.839841 4.558545 3.786565 6.831092 2.448004 17 C 4.335934 2.465308 2.918487 9.810234 1.416819 18 C 2.773061 3.648276 2.451371 8.332956 1.439539 19 C 4.713822 1.413159 2.385133 9.654427 2.381846 20 C 4.204328 2.453755 1.415596 9.263368 2.374980 21 C 4.859430 9.893850 9.479501 1.359211 7.711154 22 C 6.287438 6.148799 7.697625 9.510313 5.399102 23 C 4.728057 3.980616 5.314375 9.075830 3.187123 24 C 5.693875 5.071332 6.514869 9.798271 4.243637 25 C 5.684735 4.222030 5.313188 10.835137 3.287252 26 C 5.123146 5.373097 6.770380 7.810966 4.801581 27 H 6.554766 0.968567 3.634857 11.100287 4.108958 28 H 5.162706 3.628279 0.970037 10.418365 3.421441 29 H 6.294005 11.353716 10.702742 0.974961 9.248730 30 H 5.183239 11.222802 10.173399 3.884446 8.246227 31 H 6.093775 11.867999 11.042321 2.695828 9.179436 32 H 7.899535 8.125750 9.733916 10.264063 7.348560 33 H 7.770803 7.545014 9.080982 11.110015 6.689410 34 H 4.383096 9.867019 8.878940 2.629812 7.433463 35 H 2.428782 7.479560 6.432727 4.347518 5.195444 36 H 2.430620 7.047211 6.645575 4.029181 4.943353 37 H 2.843435 8.944705 7.869905 4.569609 5.882024 38 H 3.008104 8.691207 8.152582 4.048526 5.838694 39 H 2.423574 4.994399 3.966412 6.564415 3.383017 40 H 2.432566 4.287680 4.196290 6.730907 2.726689 41 H 5.177409 2.526014 2.833973 10.841221 2.072454 42 H 2.914415 4.422759 2.558537 8.591590 2.046432 43 H 4.550032 2.076705 3.307307 8.940791 2.840987 44 H 4.480964 2.920572 2.087157 8.904644 3.315855 45 H 6.159576 4.399176 5.222337 11.625803 3.497239 46 H 5.292901 5.878429 7.192779 7.129186 5.427818 6 7 8 9 10 6 O 0.000000 7 N 3.300124 0.000000 8 N 8.175914 10.226224 0.000000 9 N 7.883281 9.447319 4.630907 0.000000 10 N 8.743637 10.303306 3.062723 2.268284 0.000000 11 N 6.343418 8.799089 2.325186 4.050779 3.717448 12 N 6.041012 8.271096 4.173352 2.468070 3.595727 13 C 2.442679 1.474908 9.604703 8.466883 9.545641 14 C 3.193560 3.833385 8.162863 6.147635 7.553384 15 C 2.850981 2.448689 8.524636 7.100348 8.181046 16 C 5.452417 6.600061 7.401337 4.049364 5.996331 17 C 8.048835 9.387865 6.062769 1.456810 3.643145 18 C 6.933787 7.872717 7.585011 3.479442 5.599206 19 C 8.026229 9.655109 6.770012 2.528130 4.747555 20 C 7.897656 9.160716 8.003550 3.680636 5.945294 21 C 1.204281 2.429780 9.240880 8.598919 9.591461 22 C 7.300683 9.432452 1.355627 3.531308 2.555980 23 C 7.012789 8.924367 3.651268 1.390630 2.304068 24 C 7.638944 9.510490 2.420946 2.210850 1.386289 25 C 8.806448 10.210062 4.273787 1.388381 1.307010 26 C 5.699296 8.228678 3.539353 3.570758 4.026522 27 H 9.387212 11.346786 6.769552 3.198486 4.896974 28 H 9.286881 10.033589 9.659648 5.115256 7.274586 29 H 3.021841 2.783282 11.163528 10.347078 11.465508 30 H 4.196048 1.018785 10.676178 9.622758 10.515351 31 H 3.637736 1.018750 11.016196 10.360461 11.227625 32 H 8.064221 10.217917 1.011080 5.516346 4.060725 33 H 8.890563 10.714385 1.010619 4.727500 2.778053 34 H 3.168008 2.168206 10.400353 8.861931 10.147085 35 H 3.753169 4.099783 9.136261 6.784627 8.382044 36 H 2.605327 4.229320 7.631606 5.952850 7.312818 37 H 3.908898 2.603511 9.064809 7.383557 8.462034 38 H 2.665971 2.693587 7.711859 6.807085 7.614665 39 H 5.493482 6.574128 8.369225 5.034198 7.047584 40 H 5.143780 6.818263 6.620657 3.641718 5.509406 41 H 9.104746 10.289428 6.609659 2.054898 3.866446 42 H 7.378223 7.872228 8.475186 4.339295 6.360454 43 H 7.266149 9.189253 6.293806 2.655794 4.745855 44 H 7.699579 9.102407 8.559497 4.511465 6.770868 45 H 9.655908 10.833015 5.190533 2.146777 2.128419 46 H 5.098130 7.909528 4.381104 4.494957 5.116508 11 12 13 14 15 11 N 0.000000 12 N 2.417449 0.000000 13 C 7.963038 7.183088 0.000000 14 C 6.449325 5.092453 2.561535 0.000000 15 C 7.010565 6.078171 1.531760 1.531153 0.000000 16 C 5.773830 3.629369 5.357467 2.797366 4.188208 17 C 5.231727 3.176526 8.321276 5.838783 6.955816 18 C 6.275348 3.997096 6.719672 4.179811 5.447455 19 C 5.535266 3.228395 8.430179 5.897286 7.225051 20 C 6.642561 4.241111 7.908476 5.359552 6.752600 21 C 7.440416 6.925671 1.543141 3.138631 2.546977 22 C 1.345243 2.818537 8.672792 7.037684 7.560744 23 C 2.683843 1.343019 7.945581 5.802348 6.686417 24 C 2.375616 2.443230 8.685156 6.758779 7.423206 25 C 4.432549 3.528104 9.367104 7.172664 7.947331 26 C 1.339946 1.337773 7.226658 5.495259 6.276930 27 H 5.765866 3.889479 10.105786 7.633542 8.951835 28 H 8.482128 6.114966 8.856856 6.407546 7.711407 29 H 9.318827 8.702779 2.403502 4.492118 3.883409 30 H 9.347492 8.683492 2.051939 4.057202 2.660844 31 H 9.528254 9.062913 2.078619 4.618426 3.355468 32 H 2.505501 4.717232 9.660443 8.440721 8.698495 33 H 3.234338 4.772094 10.152859 8.670530 8.992051 34 H 8.660142 7.633780 1.109926 2.724093 2.157750 35 H 7.345705 5.797598 2.758292 1.098207 2.177994 36 H 5.738608 4.498626 2.884814 1.093001 2.161611 37 H 7.726092 6.701172 2.136908 2.161918 1.098578 38 H 6.330738 5.726009 2.143732 2.168260 1.093399 39 H 6.600651 4.450462 5.239656 2.805577 4.298991 40 H 4.834175 2.677968 5.544639 3.078049 4.446738 41 H 6.072317 4.171445 9.262994 6.780721 7.863047 42 H 7.261778 5.048380 6.794554 4.368506 5.528433 43 H 4.779465 2.433372 7.925740 5.470747 6.812617 44 H 6.966017 4.556181 7.763574 5.288071 6.772133 45 H 5.513764 4.515947 10.019581 7.783808 8.553479 46 H 2.057099 2.060363 6.850210 5.303517 6.098054 16 17 18 19 20 16 C 0.000000 17 C 3.334624 0.000000 18 C 1.530515 2.340516 0.000000 19 C 3.189817 1.542775 2.377140 0.000000 20 C 2.581549 2.375543 1.543047 1.534937 0.000000 21 C 5.729627 8.604744 7.211033 8.570666 8.235577 22 C 6.109569 4.905939 6.325443 5.512039 6.715949 23 C 4.128159 2.580450 4.067294 3.173422 4.352409 24 C 5.389308 3.643881 5.313737 4.447971 5.670039 25 C 5.269420 2.513220 4.609601 3.765370 4.880877 26 C 4.630575 4.475266 5.228922 4.534304 5.532446 27 H 5.035318 2.845905 4.312787 1.939182 3.249856 28 H 3.883226 3.662022 2.619783 3.228338 1.946480 29 H 7.100945 10.206791 8.563926 10.056265 9.528493 30 H 6.717701 9.473141 7.869523 9.816757 9.220228 31 H 7.413516 10.295701 8.733357 10.483058 9.965916 32 H 7.953411 6.918667 8.289747 7.544090 8.743451 33 H 7.813922 6.176170 7.841348 7.054301 8.288973 34 H 5.379028 8.544905 6.719343 8.519458 7.825637 35 H 2.997215 6.272729 4.323656 6.148483 5.374089 36 H 2.881913 5.791713 4.385156 5.705358 5.374388 37 H 4.485798 7.139006 5.538093 7.537404 6.942672 38 H 4.496074 6.884158 5.710622 7.290785 7.036232 39 H 1.097166 4.199752 2.153580 3.748583 2.832527 40 H 1.095230 3.229010 2.173295 2.941015 2.830664 41 H 4.244356 1.096885 3.004222 2.151174 2.835735 42 H 2.153946 3.133595 1.098476 3.302698 2.181104 43 H 2.991014 2.173727 2.732115 1.092771 2.147910 44 H 2.697607 3.345892 2.212708 2.192345 1.100649 45 H 5.761397 2.762540 4.856461 4.107144 5.077683 46 H 4.761762 5.207489 5.600964 5.024185 5.866416 21 22 23 24 25 21 C 0.000000 22 C 8.337958 0.000000 23 C 7.860827 2.385533 0.000000 24 C 8.561681 1.410814 1.398265 0.000000 25 C 9.547607 3.511328 2.208878 2.116235 0.000000 26 C 6.733248 2.301749 2.216774 2.660128 4.354714 27 H 10.063502 5.653072 3.705090 4.679238 4.093078 28 H 9.433328 8.428606 6.048108 7.262535 6.060689 29 H 1.931378 10.250244 9.678027 10.448716 11.348881 30 H 3.327925 9.875191 9.234389 9.833807 10.342545 31 H 2.633351 10.237485 9.789125 10.383727 11.156147 32 H 9.173186 2.038648 4.422320 3.316298 5.252752 33 H 9.908818 2.049842 4.000114 2.626040 4.076924 34 H 2.148402 9.387749 8.437763 9.304098 9.848819 35 H 3.436103 7.961949 6.549954 7.614143 7.886247 36 H 2.884577 6.487507 5.399340 6.359226 7.039982 37 H 3.471985 8.129362 7.147242 7.861378 8.144560 38 H 2.729567 6.849438 6.269737 6.834812 7.537449 39 H 5.612943 7.057900 5.096324 6.398106 6.296795 40 H 5.631655 5.296445 3.417932 4.710498 4.936176 41 H 9.627574 5.572915 3.390324 4.215456 2.585412 42 H 7.494645 7.258584 5.042300 6.209975 5.312018 43 H 7.893656 4.979634 2.780155 4.134988 4.007681 44 H 7.992942 7.230666 4.950389 6.326759 5.795760 45 H 10.324651 4.548839 3.236999 3.176557 1.084807 46 H 6.166923 3.265810 3.208076 3.750559 5.393761 26 27 28 29 30 26 C 0.000000 27 H 4.964960 0.000000 28 H 7.423776 4.583861 0.000000 29 H 8.558737 11.589563 10.527562 0.000000 30 H 8.764105 11.586960 9.915255 3.525281 0.000000 31 H 8.954878 12.149363 10.837081 2.309146 1.634166 32 H 3.836516 7.558306 10.456749 11.075370 10.736865 33 H 4.345191 7.036683 9.823827 11.839643 11.090885 34 H 7.800007 10.235928 8.620740 2.273791 2.451214 35 H 6.294884 7.917691 6.213042 4.362976 4.230274 36 H 4.740452 7.281662 6.685623 4.434404 4.674836 37 H 7.026281 9.351309 7.659412 4.501502 2.375996 38 H 5.765674 8.921192 8.146819 4.352236 3.042782 39 H 5.380058 5.528079 3.883821 6.747307 6.688047 40 H 3.622951 4.568627 4.500948 7.141060 7.083830 41 H 5.434658 2.993465 3.601182 11.203907 10.306658 42 H 6.252746 5.190285 2.340592 8.704621 7.732348 43 H 3.664895 2.189092 4.052344 9.413144 9.456403 44 H 5.746612 3.623215 2.367579 9.154920 9.216917 45 H 5.419097 4.403991 5.934529 12.082847 10.877623 46 H 1.090768 5.488764 7.786710 7.920019 8.535927 31 32 33 34 35 31 H 0.000000 32 H 10.949192 0.000000 33 H 11.545049 1.746186 0.000000 34 H 2.487906 10.507025 10.955506 0.000000 35 H 4.753851 9.437681 9.651437 2.457753 0.000000 36 H 4.918566 7.842623 8.239835 3.156937 1.779890 37 H 3.558390 9.303864 9.431900 2.526138 2.571675 38 H 3.628954 7.828063 8.171518 3.052500 3.079566 39 H 7.295250 8.877321 8.832657 5.045214 2.599220 40 H 7.601657 7.128067 7.126666 5.687798 3.461694 41 H 11.216988 7.531357 6.581045 9.460295 7.166942 42 H 8.735985 9.190028 8.666262 6.695665 4.358280 43 H 9.974169 6.971962 6.721192 8.059138 5.779642 44 H 9.830400 9.225326 8.947719 7.573915 5.142291 45 H 11.803358 6.185867 4.851089 10.454165 8.434816 46 H 8.545480 4.486045 5.265414 7.387360 6.036663 36 37 38 39 40 36 H 0.000000 37 H 3.061764 0.000000 38 H 2.454485 1.767509 0.000000 39 H 2.920142 4.608929 4.827641 0.000000 40 H 2.765628 4.956240 4.570860 1.784153 0.000000 41 H 6.816150 7.946731 7.807199 5.041127 4.270917 42 H 4.813440 5.415720 5.917348 2.485885 3.069891 43 H 5.095608 7.272998 6.829588 3.530613 2.394045 44 H 5.213122 7.052832 7.156471 2.550670 2.872321 45 H 7.768134 8.632559 8.202421 6.759211 5.596980 46 H 4.398455 6.966188 5.646262 5.331496 3.702606 41 42 43 44 45 41 H 0.000000 42 H 3.536409 0.000000 43 H 3.031334 3.790538 0.000000 44 H 3.884289 2.769352 2.400311 0.000000 45 H 2.396205 5.390816 4.594403 6.085962 0.000000 46 H 6.221988 6.615068 4.030929 5.883238 6.441898 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.440050 -1.281471 -1.091413 2 8 0 3.983875 -2.190467 1.591989 3 8 0 2.666556 -4.138733 0.313974 4 8 0 -6.547198 0.760156 1.530599 5 8 0 1.648542 -1.673745 -1.085980 6 8 0 -4.528079 1.562102 1.064366 7 7 0 -6.337257 0.369706 -1.424788 8 7 0 2.852114 4.745602 -0.433511 9 7 0 3.061784 0.119984 -0.504197 10 7 0 3.831395 2.029720 -1.455891 11 7 0 1.501115 3.533337 1.019659 12 7 0 1.496315 1.118061 1.122001 13 6 0 -5.399753 -0.169362 -0.421871 14 6 0 -2.979412 -0.958647 -0.138247 15 6 0 -4.006386 -0.279551 -1.048511 16 6 0 -0.371225 -1.878438 0.281998 17 6 0 2.841981 -1.317116 -0.410779 18 6 0 0.872861 -2.574893 -0.274485 19 6 0 2.730199 -1.863742 1.027574 20 6 0 1.843685 -3.096921 0.805322 21 6 0 -5.413503 0.796330 0.781679 22 6 0 2.421445 3.550061 0.038644 23 6 0 2.412423 1.166748 0.141146 24 6 0 2.919238 2.325681 -0.454805 25 6 0 3.866619 0.723196 -1.461265 26 6 0 1.101602 2.342936 1.487406 27 1 0 4.332065 -1.390557 2.012738 28 1 0 2.090885 -4.872058 0.046003 29 1 0 -7.140220 0.050909 1.221016 30 1 0 -6.400255 -0.276139 -2.210179 31 1 0 -7.278782 0.462468 -1.046929 32 1 0 2.358947 5.579523 -0.144294 33 1 0 3.429708 4.771760 -1.262398 34 1 0 -5.693571 -1.169073 -0.039530 35 1 0 -3.368019 -1.911842 0.244458 36 1 0 -2.750054 -0.308988 0.710275 37 1 0 -4.107022 -0.853519 -1.979803 38 1 0 -3.669446 0.725433 -1.316838 39 1 0 -0.943213 -2.596518 0.882800 40 1 0 -0.088202 -1.030919 0.915352 41 1 0 3.708010 -1.792685 -0.887207 42 1 0 0.557156 -3.397823 -0.930050 43 1 0 2.185394 -1.154030 1.654986 44 1 0 1.326471 -3.394135 1.730298 45 1 0 4.470081 0.112628 -2.124475 46 1 0 0.354368 2.382037 2.281060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2289487 0.1022194 0.0793562 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.6277793074 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31843722 A.U. after 15 cycles Convg = 0.4339D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004089855 RMS 0.000749777 Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.55D-01 RLast= 7.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00166 0.00208 0.00232 0.00274 0.00293 Eigenvalues --- 0.00308 0.00342 0.00742 0.00935 0.01273 Eigenvalues --- 0.01310 0.01371 0.01880 0.02083 0.02137 Eigenvalues --- 0.02178 0.02222 0.02299 0.02325 0.02364 Eigenvalues --- 0.02382 0.02722 0.02759 0.03040 0.03164 Eigenvalues --- 0.03398 0.03782 0.03813 0.04141 0.04178 Eigenvalues --- 0.04275 0.04748 0.04864 0.04967 0.05031 Eigenvalues --- 0.05114 0.05278 0.05360 0.05568 0.05664 Eigenvalues --- 0.05721 0.05783 0.05952 0.06346 0.06732 Eigenvalues --- 0.07086 0.07644 0.08335 0.08396 0.09672 Eigenvalues --- 0.11036 0.11119 0.12272 0.12811 0.13620 Eigenvalues --- 0.13867 0.15547 0.15934 0.15961 0.15999 Eigenvalues --- 0.16000 0.16002 0.16021 0.16027 0.16076 Eigenvalues --- 0.16338 0.17338 0.17644 0.18176 0.18315 Eigenvalues --- 0.20360 0.21922 0.22148 0.22401 0.23479 Eigenvalues --- 0.23752 0.24400 0.24860 0.24980 0.25006 Eigenvalues --- 0.25220 0.25291 0.25452 0.25577 0.25711 Eigenvalues --- 0.26511 0.27271 0.27504 0.27792 0.28035 Eigenvalues --- 0.28311 0.30007 0.33898 0.34057 0.34252 Eigenvalues --- 0.34306 0.34358 0.34369 0.34511 0.34572 Eigenvalues --- 0.34602 0.34653 0.34815 0.35345 0.37131 Eigenvalues --- 0.38795 0.39374 0.39918 0.41282 0.41873 Eigenvalues --- 0.43066 0.43767 0.43967 0.44086 0.44161 Eigenvalues --- 0.45701 0.50291 0.50885 0.51293 0.51318 Eigenvalues --- 0.51639 0.52820 0.53158 0.53819 0.55558 Eigenvalues --- 0.57366 0.61039 0.62841 0.64378 0.71905 Eigenvalues --- 0.84630 0.993771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.162 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08202904 RMS(Int)= 0.00044343 Iteration 2 RMS(Cart)= 0.00142566 RMS(Int)= 0.00006871 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00006871 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47544 -0.00051 0.00000 -0.00128 -0.00128 3.47416 R2 3.47679 -0.00038 0.00000 -0.00098 -0.00098 3.47581 R3 2.67048 -0.00094 0.00000 -0.00270 -0.00270 2.66778 R4 1.83033 0.00040 0.00000 0.00067 0.00067 1.83100 R5 2.67509 0.00145 0.00000 0.00342 0.00342 2.67851 R6 1.83310 -0.00028 0.00000 -0.00046 -0.00046 1.83265 R7 2.56854 0.00341 0.00000 0.00431 0.00431 2.57284 R8 1.84241 -0.00323 0.00000 -0.00316 -0.00316 1.83925 R9 2.67740 0.00109 0.00000 0.00419 0.00414 2.68154 R10 2.72033 0.00076 0.00000 0.00295 0.00290 2.72324 R11 2.27576 -0.00196 0.00000 -0.00110 -0.00110 2.27466 R12 2.78717 -0.00109 0.00000 -0.00216 -0.00216 2.78502 R13 1.92523 -0.00018 0.00000 -0.00038 -0.00038 1.92484 R14 1.92516 -0.00027 0.00000 -0.00051 -0.00051 1.92465 R15 2.56176 -0.00063 0.00000 -0.00143 -0.00143 2.56033 R16 1.91067 -0.00183 0.00000 -0.00226 -0.00226 1.90840 R17 1.90979 -0.00176 0.00000 -0.00219 -0.00219 1.90760 R18 2.75297 -0.00310 0.00000 -0.00585 -0.00585 2.74712 R19 2.62791 -0.00294 0.00000 -0.00323 -0.00323 2.62468 R20 2.62366 -0.00131 0.00000 -0.00194 -0.00194 2.62172 R21 2.61971 -0.00056 0.00000 -0.00122 -0.00122 2.61848 R22 2.46989 0.00047 0.00000 0.00102 0.00102 2.47091 R23 2.54214 0.00059 0.00000 0.00045 0.00045 2.54259 R24 2.53213 0.00053 0.00000 0.00050 0.00050 2.53263 R25 2.53794 -0.00040 0.00000 -0.00062 -0.00062 2.53732 R26 2.52803 0.00030 0.00000 0.00039 0.00039 2.52841 R27 2.89461 0.00016 0.00000 0.00050 0.00050 2.89511 R28 2.91611 -0.00198 0.00000 -0.00402 -0.00402 2.91209 R29 2.09746 0.00002 0.00000 0.00012 0.00012 2.09757 R30 2.89346 0.00003 0.00000 0.00024 0.00024 2.89370 R31 2.07531 -0.00005 0.00000 -0.00007 -0.00007 2.07524 R32 2.06547 0.00018 0.00000 0.00012 0.00012 2.06560 R33 2.07601 0.00002 0.00000 -0.00002 -0.00002 2.07600 R34 2.06623 -0.00002 0.00000 0.00004 0.00004 2.06626 R35 2.89225 -0.00006 0.00000 -0.00118 -0.00118 2.89108 R36 2.07334 0.00020 0.00000 0.00021 0.00021 2.07355 R37 2.06968 -0.00010 0.00000 -0.00021 -0.00021 2.06947 R38 2.91542 0.00109 0.00000 0.00189 0.00191 2.91733 R39 2.07281 -0.00037 0.00000 -0.00074 -0.00074 2.07207 R40 2.91594 0.00061 0.00000 0.00489 0.00490 2.92083 R41 2.07582 -0.00028 0.00000 -0.00034 -0.00034 2.07548 R42 2.90061 -0.00082 0.00000 -0.00463 -0.00456 2.89605 R43 2.06504 0.00122 0.00000 0.00160 0.00160 2.06664 R44 2.07992 -0.00060 0.00000 -0.00149 -0.00149 2.07844 R45 2.66605 -0.00037 0.00000 -0.00023 -0.00023 2.66582 R46 2.64234 -0.00069 0.00000 -0.00048 -0.00048 2.64186 R47 2.04999 -0.00130 0.00000 -0.00217 -0.00217 2.04782 R48 2.06125 -0.00184 0.00000 -0.00299 -0.00299 2.05826 A1 1.72776 -0.00061 0.00000 -0.00163 -0.00163 1.72612 A2 1.87704 -0.00041 0.00000 -0.00418 -0.00418 1.87286 A3 1.88313 0.00014 0.00000 0.00156 0.00156 1.88469 A4 1.93022 -0.00056 0.00000 -0.00177 -0.00177 1.92845 A5 1.92070 0.00077 0.00000 0.00529 0.00455 1.92525 A6 1.90902 0.00001 0.00000 0.00163 0.00163 1.91065 A7 1.94821 0.00003 0.00000 0.00046 0.00046 1.94867 A8 1.86138 0.00011 0.00000 0.00206 0.00206 1.86344 A9 2.06326 -0.00001 0.00000 0.00220 0.00216 2.06542 A10 2.08295 -0.00003 0.00000 0.00174 0.00170 2.08465 A11 2.08522 -0.00012 0.00000 0.00130 0.00125 2.08647 A12 2.26833 -0.00409 0.00000 -0.00596 -0.00600 2.26233 A13 2.16550 0.00313 0.00000 0.00641 0.00639 2.17189 A14 1.83750 0.00100 0.00000 0.00150 0.00148 1.83898 A15 1.80710 0.00005 0.00000 0.00068 0.00067 1.80777 A16 2.05962 0.00075 0.00000 0.00175 0.00175 2.06137 A17 1.94718 0.00021 0.00000 0.00145 0.00145 1.94863 A18 1.90320 0.00022 0.00000 0.00088 0.00088 1.90409 A19 1.87125 0.00005 0.00000 -0.00052 -0.00052 1.87073 A20 1.97705 -0.00013 0.00000 -0.00071 -0.00071 1.97634 A21 1.95217 -0.00037 0.00000 -0.00008 -0.00008 1.95209 A22 1.89329 0.00008 0.00000 -0.00045 -0.00045 1.89284 A23 1.86777 0.00013 0.00000 0.00086 0.00086 1.86863 A24 1.90831 0.00046 0.00000 0.00152 0.00152 1.90983 A25 1.90121 0.00004 0.00000 0.00092 0.00092 1.90213 A26 1.90820 -0.00042 0.00000 -0.00173 -0.00173 1.90648 A27 1.93348 -0.00015 0.00000 -0.00006 -0.00006 1.93342 A28 1.91627 0.00007 0.00000 -0.00018 -0.00018 1.91609 A29 1.89612 -0.00001 0.00000 -0.00052 -0.00052 1.89561 A30 1.98102 -0.00032 0.00000 -0.00004 -0.00004 1.98098 A31 1.87660 0.00021 0.00000 0.00100 0.00100 1.87760 A32 1.89082 0.00024 0.00000 0.00037 0.00037 1.89119 A33 1.91101 0.00010 0.00000 -0.00024 -0.00024 1.91077 A34 1.92502 -0.00014 0.00000 -0.00093 -0.00093 1.92409 A35 1.87592 -0.00007 0.00000 -0.00011 -0.00011 1.87581 A36 1.92671 0.00024 0.00000 0.00127 0.00127 1.92798 A37 1.89470 -0.00003 0.00000 -0.00075 -0.00075 1.89395 A38 1.90786 -0.00026 0.00000 -0.00084 -0.00084 1.90702 A39 1.90186 -0.00030 0.00000 -0.00150 -0.00150 1.90036 A40 1.93086 0.00004 0.00000 0.00018 0.00018 1.93104 A41 1.90129 0.00032 0.00000 0.00163 0.00163 1.90293 A42 1.92286 0.00179 0.00000 0.00296 0.00309 1.92595 A43 1.86930 -0.00102 0.00000 -0.01002 -0.01032 1.85898 A44 1.92722 -0.00036 0.00000 -0.00267 -0.00259 1.92463 A45 2.00450 -0.00193 0.00000 -0.00167 -0.00156 2.00295 A46 1.85534 0.00004 0.00000 0.00072 0.00065 1.85599 A47 1.88445 0.00150 0.00000 0.01093 0.01097 1.89542 A48 1.93703 0.00030 0.00000 -0.00245 -0.00232 1.93471 A49 1.84133 -0.00062 0.00000 0.00149 0.00121 1.84255 A50 1.86232 0.00044 0.00000 0.00526 0.00532 1.86764 A51 1.99426 -0.00033 0.00000 -0.00067 -0.00058 1.99368 A52 1.90104 -0.00000 0.00000 0.00116 0.00108 1.90213 A53 1.92304 0.00026 0.00000 -0.00441 -0.00435 1.91869 A54 1.97143 0.00043 0.00000 0.00958 0.00967 1.98111 A55 1.96542 -0.00053 0.00000 0.00262 0.00269 1.96811 A56 1.94242 0.00026 0.00000 0.00032 0.00030 1.94273 A57 1.76350 0.00053 0.00000 0.00085 0.00059 1.76409 A58 1.91909 -0.00083 0.00000 -0.01320 -0.01318 1.90592 A59 1.89333 0.00013 0.00000 -0.00081 -0.00080 1.89253 A60 1.95175 0.00019 0.00000 -0.00205 -0.00201 1.94974 A61 1.88157 -0.00073 0.00000 -0.00157 -0.00149 1.88008 A62 1.94563 0.00018 0.00000 -0.00204 -0.00209 1.94354 A63 1.76492 0.00062 0.00000 0.00299 0.00275 1.76767 A64 1.96470 -0.00067 0.00000 -0.00139 -0.00131 1.96339 A65 1.94622 0.00044 0.00000 0.00464 0.00470 1.95092 A66 2.09535 -0.00075 0.00000 -0.00201 -0.00201 2.09334 A67 2.00481 -0.00000 0.00000 -0.00045 -0.00045 2.00436 A68 2.18273 0.00076 0.00000 0.00257 0.00257 2.18530 A69 2.07407 0.00024 0.00000 0.00028 0.00028 2.07435 A70 2.13111 0.00015 0.00000 0.00059 0.00059 2.13170 A71 2.07792 -0.00039 0.00000 -0.00089 -0.00089 2.07703 A72 2.25255 -0.00110 0.00000 -0.00048 -0.00051 2.25205 A73 1.83055 0.00036 0.00000 0.00055 0.00054 1.83109 A74 2.20008 0.00073 0.00000 -0.00006 -0.00009 2.19999 A75 2.30503 0.00059 0.00000 0.00061 0.00061 2.30564 A76 1.94908 -0.00048 0.00000 -0.00089 -0.00089 1.94819 A77 2.02901 -0.00011 0.00000 0.00034 0.00033 2.02934 A78 1.99968 -0.00091 0.00000 -0.00143 -0.00144 1.99824 A79 2.09367 0.00096 0.00000 0.00354 0.00354 2.09722 A80 2.18969 -0.00004 0.00000 -0.00204 -0.00204 2.18764 A81 2.25248 -0.00119 0.00000 -0.00251 -0.00251 2.24997 A82 2.01131 0.00058 0.00000 0.00105 0.00105 2.01235 A83 2.01938 0.00061 0.00000 0.00148 0.00148 2.02086 D1 3.02421 -0.00001 0.00000 -0.00724 -0.00724 3.01697 D2 -1.14382 0.00012 0.00000 -0.00581 -0.00581 -1.14962 D3 0.92582 -0.00012 0.00000 -0.00689 -0.00689 0.91893 D4 2.87960 -0.00004 0.00000 0.00831 0.00831 2.88790 D5 0.79601 0.00020 0.00000 0.00985 0.00985 0.80586 D6 -1.27587 -0.00002 0.00000 0.00880 0.00880 -1.26707 D7 1.53521 -0.00046 0.00000 -0.00610 -0.00604 1.52916 D8 -2.76382 0.00014 0.00000 0.00279 0.00274 -2.76108 D9 -0.63345 0.00012 0.00000 0.00387 0.00386 -0.62959 D10 -1.06865 0.00022 0.00000 -0.03090 -0.03101 -1.09966 D11 -2.99370 -0.00020 0.00000 -0.03258 -0.03247 -3.02617 D12 1.14799 -0.00037 0.00000 -0.03601 -0.03601 1.11198 D13 -3.06992 0.00066 0.00000 0.01386 0.01386 -3.05606 D14 0.09610 0.00020 0.00000 0.00889 0.00889 0.10499 D15 -2.34542 0.00160 0.00000 -0.04907 -0.04906 -2.39449 D16 -0.15412 -0.00033 0.00000 -0.05597 -0.05592 -0.21004 D17 1.89358 0.00068 0.00000 -0.05014 -0.05016 1.84342 D18 1.88865 0.00022 0.00000 0.05311 0.05315 1.94180 D19 -0.28027 0.00084 0.00000 0.05442 0.05446 -0.22581 D20 -2.32571 0.00064 0.00000 0.05630 0.05637 -2.26934 D21 1.08923 0.00007 0.00000 -0.00139 -0.00139 1.08784 D22 -3.07727 -0.00022 0.00000 -0.00129 -0.00129 -3.07856 D23 -1.02082 -0.00010 0.00000 -0.00098 -0.00098 -1.02180 D24 -3.13823 0.00023 0.00000 0.00247 0.00247 -3.13576 D25 -1.02155 -0.00005 0.00000 0.00257 0.00257 -1.01897 D26 1.03490 0.00007 0.00000 0.00288 0.00288 1.03779 D27 -0.17537 -0.00032 0.00000 0.00811 0.00812 -0.16725 D28 2.97972 -0.00019 0.00000 0.01014 0.01015 2.98986 D29 -2.97536 0.00021 0.00000 -0.00884 -0.00885 -2.98421 D30 0.17973 0.00033 0.00000 -0.00681 -0.00682 0.17291 D31 1.28299 -0.00053 0.00000 0.01500 0.01489 1.29787 D32 -0.82929 0.00081 0.00000 0.02704 0.02713 -0.80216 D33 -2.91185 0.00005 0.00000 0.01384 0.01385 -2.89800 D34 -1.66863 -0.00099 0.00000 -0.00076 -0.00087 -1.66950 D35 2.50227 0.00034 0.00000 0.01128 0.01138 2.51365 D36 0.41972 -0.00042 0.00000 -0.00191 -0.00190 0.41782 D37 0.12742 -0.00003 0.00000 0.00612 0.00616 0.13358 D38 -3.01364 -0.00029 0.00000 -0.00581 -0.00575 -3.01938 D39 3.10615 0.00067 0.00000 0.02022 0.02022 3.12637 D40 -0.03491 0.00041 0.00000 0.00830 0.00831 -0.02660 D41 3.03212 -0.00083 0.00000 0.00209 0.00216 3.03428 D42 -0.12696 -0.00021 0.00000 0.00622 0.00627 -0.12069 D43 0.04112 -0.00063 0.00000 -0.00952 -0.00952 0.03160 D44 -3.11796 -0.00001 0.00000 -0.00539 -0.00541 -3.12336 D45 -3.12522 -0.00027 0.00000 -0.00688 -0.00689 -3.13211 D46 0.00295 -0.00021 0.00000 -0.00024 -0.00025 0.00270 D47 -0.02738 0.00054 0.00000 0.00609 0.00610 -0.02129 D48 3.13281 -0.00013 0.00000 0.00164 0.00167 3.13448 D49 -3.12490 0.00023 0.00000 0.00349 0.00348 -3.12142 D50 0.00361 0.00011 0.00000 0.00153 0.00153 0.00514 D51 0.00772 -0.00032 0.00000 -0.00449 -0.00449 0.00323 D52 -3.14091 0.00029 0.00000 -0.00183 -0.00183 3.14044 D53 3.14143 -0.00012 0.00000 -0.00561 -0.00560 3.13582 D54 -0.00081 0.00019 0.00000 0.00864 0.00863 0.00782 D55 -0.00899 0.00017 0.00000 -0.00041 -0.00041 -0.00940 D56 3.13966 -0.00044 0.00000 -0.00308 -0.00308 3.13659 D57 -3.04210 -0.00017 0.00000 -0.00341 -0.00341 -3.04551 D58 -0.92576 -0.00009 0.00000 -0.00304 -0.00304 -0.92880 D59 1.09675 0.00005 0.00000 -0.00246 -0.00246 1.09429 D60 1.17446 -0.00015 0.00000 -0.00329 -0.00329 1.17117 D61 -2.99238 -0.00007 0.00000 -0.00291 -0.00291 -2.99530 D62 -0.96988 0.00007 0.00000 -0.00233 -0.00233 -0.97221 D63 -0.88157 -0.00014 0.00000 -0.00402 -0.00402 -0.88559 D64 1.23477 -0.00007 0.00000 -0.00365 -0.00365 1.23112 D65 -3.02591 0.00007 0.00000 -0.00307 -0.00307 -3.02898 D66 1.25369 0.00025 0.00000 0.00754 0.00754 1.26123 D67 -1.86207 -0.00021 0.00000 0.00235 0.00235 -1.85972 D68 -2.94395 0.00034 0.00000 0.00824 0.00825 -2.93571 D69 0.22347 -0.00012 0.00000 0.00306 0.00305 0.22652 D70 -0.87272 0.00031 0.00000 0.00820 0.00820 -0.86452 D71 2.29470 -0.00016 0.00000 0.00301 0.00301 2.29771 D72 2.97965 0.00024 0.00000 0.01014 0.01014 2.98979 D73 0.88271 0.00012 0.00000 0.00906 0.00906 0.89177 D74 -1.17814 0.00022 0.00000 0.00990 0.00990 -1.16824 D75 0.88418 -0.00002 0.00000 0.00805 0.00805 0.89224 D76 -1.21276 -0.00014 0.00000 0.00697 0.00697 -1.20578 D77 3.00958 -0.00003 0.00000 0.00781 0.00781 3.01739 D78 -1.21009 0.00005 0.00000 0.00885 0.00885 -1.20124 D79 2.97615 -0.00007 0.00000 0.00777 0.00777 2.98392 D80 0.91530 0.00004 0.00000 0.00861 0.00861 0.92391 D81 1.04972 0.00056 0.00000 0.01215 0.01225 1.06197 D82 3.12898 -0.00025 0.00000 0.01183 0.01173 3.14071 D83 -0.99557 -0.00015 0.00000 0.00647 0.00646 -0.98911 D84 3.12896 0.00048 0.00000 0.01107 0.01117 3.14013 D85 -1.07496 -0.00033 0.00000 0.01075 0.01065 -1.06431 D86 1.08367 -0.00023 0.00000 0.00539 0.00538 1.08905 D87 -1.06438 0.00071 0.00000 0.01224 0.01235 -1.05203 D88 1.01489 -0.00010 0.00000 0.01192 0.01183 1.02671 D89 -3.10966 -0.00000 0.00000 0.00656 0.00656 -3.10310 D90 2.62379 -0.00008 0.00000 0.04434 0.04427 2.66806 D91 0.52009 0.00002 0.00000 0.03616 0.03603 0.55612 D92 -1.47802 -0.00007 0.00000 0.04166 0.04159 -1.43643 D93 -1.51804 0.00018 0.00000 0.03956 0.03956 -1.47848 D94 2.66144 0.00029 0.00000 0.03137 0.03132 2.69277 D95 0.66333 0.00020 0.00000 0.03688 0.03689 0.70022 D96 0.54823 0.00010 0.00000 0.04710 0.04715 0.59538 D97 -1.55547 0.00020 0.00000 0.03891 0.03892 -1.51656 D98 2.72960 0.00011 0.00000 0.04442 0.04448 2.77408 D99 -1.40510 -0.00018 0.00000 -0.02810 -0.02805 -1.43315 D100 0.59305 -0.00062 0.00000 -0.02913 -0.02911 0.56394 D101 2.67180 -0.00005 0.00000 -0.02257 -0.02257 2.64923 D102 2.74558 0.00008 0.00000 -0.02566 -0.02564 2.71994 D103 -1.53945 -0.00036 0.00000 -0.02670 -0.02670 -1.56615 D104 0.53929 0.00021 0.00000 -0.02014 -0.02015 0.51914 D105 0.59883 0.00012 0.00000 -0.02327 -0.02328 0.57555 D106 2.59697 -0.00032 0.00000 -0.02431 -0.02434 2.57264 D107 -1.60746 0.00026 0.00000 -0.01774 -0.01779 -1.62526 D108 -0.71307 -0.00039 0.00000 -0.02032 -0.02033 -0.73340 D109 -2.76314 -0.00061 0.00000 -0.01881 -0.01877 -2.78191 D110 1.42806 -0.00038 0.00000 -0.02099 -0.02096 1.40710 D111 1.39490 0.00018 0.00000 -0.00724 -0.00720 1.38770 D112 -0.65517 -0.00004 0.00000 -0.00572 -0.00565 -0.66082 D113 -2.74716 0.00019 0.00000 -0.00790 -0.00783 -2.75499 D114 -2.87095 -0.00046 0.00000 -0.02192 -0.02196 -2.89291 D115 1.36217 -0.00067 0.00000 -0.02041 -0.02040 1.34176 D116 -0.72982 -0.00044 0.00000 -0.02259 -0.02259 -0.75241 D117 -0.03893 0.00012 0.00000 0.01025 0.01025 -0.02868 D118 3.11657 0.00006 0.00000 0.00337 0.00337 3.11994 D119 3.11619 0.00024 0.00000 0.01228 0.01227 3.12846 D120 -0.01150 0.00018 0.00000 0.00539 0.00539 -0.00610 D121 0.02106 -0.00016 0.00000 -0.00532 -0.00532 0.01574 D122 -3.13164 -0.00010 0.00000 0.00019 0.00018 -3.13146 D123 -3.12002 -0.00041 0.00000 -0.01677 -0.01676 -3.13678 D124 0.01046 -0.00035 0.00000 -0.01126 -0.01126 -0.00079 Item Value Threshold Converged? Maximum Force 0.004090 0.002500 NO RMS Force 0.000750 0.001667 YES Maximum Displacement 0.350080 0.010000 NO RMS Displacement 0.081418 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.139418 0.000000 3 O 5.193459 2.684626 0.000000 4 O 6.087344 10.924207 10.482479 0.000000 5 O 3.120294 3.600391 3.032393 8.922732 0.000000 6 O 4.711628 9.310304 9.188981 2.222245 7.269826 7 N 5.181693 11.066505 10.215774 2.990561 8.254871 8 N 7.596307 7.257679 8.903760 10.644402 6.566203 9 N 4.840588 3.237091 4.342781 9.928748 2.358289 10 N 6.349477 5.188389 6.507175 11.013781 4.318938 11 N 6.220378 6.180817 7.779826 8.797024 5.622608 12 N 4.568785 4.078521 5.435700 8.240667 3.569253 13 C 4.168717 9.817446 9.013492 2.447696 7.238858 14 C 1.838448 7.292733 6.486585 4.292960 4.777845 15 C 2.756308 8.645563 7.822865 3.766582 5.827420 16 C 1.839322 4.572019 3.783038 6.815897 2.446776 17 C 4.374848 2.472845 2.912599 9.834040 1.419010 18 C 2.773340 3.654546 2.453359 8.320120 1.441075 19 C 4.735463 1.411728 2.383282 9.655404 2.375303 20 C 4.206528 2.452734 1.417405 9.244366 2.379377 21 C 4.853568 9.889563 9.461282 1.361490 7.693842 22 C 6.460307 6.086021 7.684986 9.740708 5.402563 23 C 4.868881 3.926439 5.302734 9.219670 3.189459 24 C 5.838717 5.026056 6.501867 9.970512 4.246732 25 C 5.770778 4.219238 5.297886 10.931893 3.292691 26 C 5.325554 5.278343 6.760181 8.057639 4.808581 27 H 6.572688 0.968921 3.641885 11.086681 4.104861 28 H 5.165598 3.630024 0.969794 10.390616 3.464809 29 H 6.285080 11.336343 10.674433 0.973287 9.232286 30 H 5.190925 11.244594 10.178976 3.886097 8.263000 31 H 6.096487 11.877100 11.038598 2.697421 9.182803 32 H 8.083850 8.059346 9.721438 10.550567 7.353487 33 H 7.924806 7.502932 9.068574 11.335605 6.693765 34 H 4.388186 9.878578 8.875513 2.626420 7.443068 35 H 2.428872 7.489957 6.422293 4.346338 5.201686 36 H 2.428708 7.054365 6.631886 4.018239 4.931887 37 H 2.849289 8.968548 7.871407 4.570100 5.898906 38 H 3.003389 8.705185 8.143821 4.051945 5.830121 39 H 2.422587 4.997037 3.949702 6.557060 3.382001 40 H 2.431360 4.311359 4.202284 6.701176 2.719305 41 H 5.189345 2.561886 2.807618 10.848518 2.072232 42 H 2.912687 4.420516 2.548365 8.590830 2.051549 43 H 4.559586 2.076324 3.309040 8.936471 2.803966 44 H 4.475618 2.913577 2.086671 8.875606 3.314158 45 H 6.217312 4.423466 5.209238 11.694581 3.506153 46 H 5.507202 5.771054 7.183516 7.416439 5.434996 6 7 8 9 10 6 O 0.000000 7 N 3.296970 0.000000 8 N 8.424011 10.490984 0.000000 9 N 7.970215 9.547559 4.629500 0.000000 10 N 8.885603 10.457606 3.062934 2.266811 0.000000 11 N 6.619806 9.086231 2.324929 4.048406 3.716676 12 N 6.221761 8.473056 4.172354 2.465932 3.594140 13 C 2.441829 1.473767 9.854188 8.565362 9.692706 14 C 3.192578 3.833327 8.372352 6.244047 7.685199 15 C 2.851733 2.448758 8.766368 7.201566 8.328511 16 C 5.436393 6.598350 7.509680 4.119258 6.074375 17 C 8.072424 9.428134 6.057174 1.453714 3.641556 18 C 6.915771 7.876817 7.624987 3.502324 5.623115 19 C 8.028430 9.674087 6.751790 2.525159 4.743306 20 C 7.878208 9.161756 8.006648 3.683741 5.947095 21 C 1.203698 2.426672 9.489156 8.688465 9.733429 22 C 7.534902 9.681557 1.354871 3.529980 2.555623 23 C 7.158285 9.087082 3.650660 1.388923 2.302627 24 C 7.814031 9.700491 2.420576 2.209753 1.385641 25 C 8.905936 10.319563 4.274559 1.387354 1.307548 26 C 5.954253 8.495655 3.539960 3.569783 4.027117 27 H 9.379064 11.356906 6.689403 3.174369 4.868657 28 H 9.263636 10.034245 9.671556 5.122306 7.281078 29 H 3.019569 2.792167 11.409073 10.429601 11.601655 30 H 4.193661 1.018582 10.937803 9.726601 10.670161 31 H 3.632518 1.018482 11.281210 10.458570 11.380099 32 H 8.348143 10.523866 1.009883 5.515050 4.061244 33 H 9.114659 10.957724 1.009458 4.727439 2.780213 34 H 3.168235 2.166751 10.638742 8.960307 10.288381 35 H 3.756684 4.102171 9.333582 6.874687 8.502725 36 H 2.601221 4.225150 7.844783 6.050268 7.448592 37 H 3.909952 2.606361 9.304050 7.486674 8.609579 38 H 2.668568 2.693206 7.966886 6.906744 7.768337 39 H 5.487775 6.577694 8.484545 5.096245 7.121374 40 H 5.115153 6.804144 6.733540 3.730146 5.604186 41 H 9.117618 10.308299 6.608377 2.052435 3.869181 42 H 7.368926 7.885602 8.515107 4.346176 6.369685 43 H 7.259780 9.196399 6.273678 2.652513 4.741291 44 H 7.671469 9.093619 8.571196 4.521506 6.779815 45 H 9.728660 10.910457 5.189155 2.147050 2.126803 46 H 5.395492 8.210296 4.380467 4.492763 5.115543 11 12 13 14 15 11 N 0.000000 12 N 2.416424 0.000000 13 C 8.241881 7.386222 0.000000 14 C 6.694371 5.295366 2.561828 0.000000 15 C 7.283786 6.285790 1.532025 1.531278 0.000000 16 C 5.902216 3.763459 5.354833 2.794506 4.186185 17 C 5.222206 3.165780 8.359622 5.877275 6.996710 18 C 6.327170 4.053011 6.721624 4.178750 5.448467 19 C 5.503331 3.190456 8.448073 5.917507 7.246018 20 C 6.645541 4.245113 7.907069 5.357303 6.752666 21 C 7.716211 7.114028 1.541013 3.135624 2.545364 22 C 1.345480 2.818330 8.911956 7.247783 7.796871 23 C 2.683031 1.342693 8.106431 5.958916 6.851078 24 C 2.375089 2.442659 8.868885 6.926818 7.608086 25 C 4.432201 3.526854 9.472057 7.269423 8.053787 26 C 1.340210 1.337978 7.492376 5.743325 6.541651 27 H 5.644852 3.764777 10.113775 7.646160 8.966559 28 H 8.496937 6.129840 8.850461 6.397104 7.708575 29 H 9.585160 8.881475 2.402416 4.481568 3.880496 30 H 9.632086 8.889815 2.051904 4.059367 2.661544 31 H 9.813824 9.260942 2.077710 4.618207 3.355419 32 H 2.506180 4.717056 9.946195 8.674244 8.971986 33 H 3.234114 4.771867 10.380307 8.860717 9.212934 34 H 8.929439 7.836824 1.109987 2.725655 2.157693 35 H 7.578044 5.991763 2.761719 1.098172 2.178032 36 H 5.988919 4.702788 2.880800 1.093067 2.161640 37 H 7.993576 6.907776 2.137886 2.161844 1.098570 38 H 6.614045 5.929577 2.144251 2.167711 1.093419 39 H 6.739964 4.585542 5.242870 2.806403 4.300712 40 H 4.960826 2.825416 5.530157 3.069205 4.436961 41 H 6.064209 4.159349 9.279036 6.794443 7.880841 42 H 7.323475 5.110422 6.805484 4.371349 5.534094 43 H 4.741170 2.381192 7.935152 5.485005 6.823271 44 H 6.977372 4.568227 7.752885 5.277382 6.763148 45 H 5.512164 4.514657 10.093116 7.850439 8.627637 46 H 2.056726 2.060201 7.152787 5.580749 6.392676 16 17 18 19 20 16 C 0.000000 17 C 3.366865 0.000000 18 C 1.529891 2.347287 0.000000 19 C 3.209781 1.543785 2.379979 0.000000 20 C 2.582722 2.375048 1.545639 1.532526 0.000000 21 C 5.716887 8.632007 7.199592 8.576743 8.221047 22 C 6.223499 4.899446 6.369090 5.490578 6.719690 23 C 4.232050 2.572472 4.107123 3.152934 4.356076 24 C 5.488679 3.638881 5.349730 4.433448 5.673445 25 C 5.331568 2.513809 4.625757 3.767360 4.881830 26 C 4.769318 4.465594 5.287108 4.496292 5.536188 27 H 5.046746 2.848443 4.312981 1.935366 3.246214 28 H 3.880122 3.671352 2.635965 3.228607 1.948946 29 H 7.081662 10.227407 8.549402 10.053133 9.505827 30 H 6.722693 9.519755 7.882559 9.843105 9.230133 31 H 7.411161 10.334170 8.737447 10.499967 9.965872 32 H 8.069767 6.912828 8.335536 7.521598 8.747296 33 H 7.913382 6.173648 7.877272 7.042133 8.293077 34 H 5.381659 8.586053 6.728627 8.541527 7.829704 35 H 2.998191 6.309218 4.328055 6.169361 5.374382 36 H 2.873562 5.827797 4.376535 5.721610 5.365217 37 H 4.489502 7.185217 5.547598 7.564152 6.950313 38 H 4.488360 6.920520 5.702666 7.306863 7.030335 39 H 1.097275 4.223102 2.152009 3.762653 2.826973 40 H 1.095118 3.275106 2.172792 2.973021 2.836412 41 H 4.252170 1.096494 2.986462 2.159948 2.821240 42 H 2.154069 3.123470 1.098299 3.296533 2.180075 43 H 3.004040 2.165592 2.723094 1.093618 2.145827 44 H 2.692119 3.348099 2.213477 2.192979 1.099861 45 H 5.805027 2.769352 4.863024 4.120172 5.079834 46 H 4.907302 5.196195 5.663726 4.980264 5.869791 21 22 23 24 25 21 C 0.000000 22 C 8.572628 0.000000 23 C 8.010605 2.385463 0.000000 24 C 8.738256 1.410693 1.398012 0.000000 25 C 9.646962 3.511796 2.207954 2.116688 0.000000 26 C 6.990700 2.303388 2.217764 2.661426 4.355557 27 H 10.058079 5.562386 3.626606 4.613360 4.088027 28 H 9.412783 8.441733 6.059259 7.273134 6.064462 29 H 1.930991 10.478301 9.820079 10.618456 11.441310 30 H 3.325393 10.122854 9.400416 10.024654 10.453637 31 H 2.629562 10.484816 9.948688 10.571164 11.263843 32 H 9.458589 2.038273 4.422045 3.316125 5.253960 33 H 10.133856 2.049198 4.000230 2.626504 4.079632 34 H 2.147255 9.617860 8.596969 9.482104 9.950380 35 H 3.437932 8.159303 6.697512 7.770635 7.973617 36 H 2.876910 6.701272 5.556631 6.530097 7.140579 37 H 3.470846 8.362673 7.312438 8.045614 8.251679 38 H 2.729784 7.096178 6.434238 7.025806 7.646837 39 H 5.609067 7.177307 5.196625 6.496659 6.351065 40 H 5.605857 5.415680 3.536714 4.822233 5.018349 41 H 9.638587 5.569410 3.383523 4.213566 2.588792 42 H 7.493068 7.303632 5.077237 6.239858 5.307910 43 H 7.892540 4.955010 2.755968 4.118748 4.009419 44 H 7.969423 7.242926 4.962250 6.338274 5.802969 45 H 10.395208 4.547527 3.235758 3.175366 1.083657 46 H 6.465798 3.266036 3.207795 3.750272 5.393068 26 27 28 29 30 26 C 0.000000 27 H 4.829160 0.000000 28 H 7.440256 4.585124 0.000000 29 H 8.803781 11.571320 10.494886 0.000000 30 H 9.031425 11.605523 9.926041 3.532797 0.000000 31 H 9.218625 12.155321 10.835863 2.322744 1.635040 32 H 3.837833 7.463514 10.472142 11.360612 11.038781 33 H 4.346463 6.975729 9.836789 12.063519 11.332072 34 H 8.060541 10.246323 8.615342 2.265157 2.451174 35 H 6.531139 7.928888 6.197939 4.353586 4.234134 36 H 4.995218 7.289621 6.667765 4.416564 4.673225 37 H 7.285162 9.373291 7.665806 4.500192 2.379592 38 H 6.033007 8.933673 8.142123 4.354316 3.041587 39 H 5.529085 5.532139 3.859717 6.733508 6.696626 40 H 3.761559 4.590536 4.503012 7.107229 7.077029 41 H 5.424523 3.035413 3.585202 11.204378 10.328759 42 H 6.323745 5.183417 2.353959 8.703047 7.754345 43 H 3.615699 2.183882 4.053060 9.405344 9.470274 44 H 5.758032 3.616368 2.355100 9.121334 9.217048 45 H 5.419293 4.433513 5.937141 12.145897 10.955723 46 H 1.089186 5.337097 7.804580 8.204805 8.835400 31 32 33 34 35 31 H 0.000000 32 H 11.256885 0.000000 33 H 11.788485 1.744785 0.000000 34 H 2.487486 10.779788 11.172434 0.000000 35 H 4.757386 9.659587 9.829704 2.462794 0.000000 36 H 4.912704 8.077851 8.433094 3.153379 1.779585 37 H 3.561322 9.575164 9.652049 2.525358 2.568813 38 H 3.628101 8.116694 8.404952 3.052846 3.079476 39 H 7.299204 9.004308 8.936592 5.052863 2.603078 40 H 7.585087 7.242718 7.233045 5.678223 3.456537 41 H 11.234414 7.529319 6.583923 9.475295 7.173986 42 H 8.751411 9.241115 8.698067 6.715366 4.368248 43 H 9.980050 6.945651 6.706600 8.076023 5.799730 44 H 9.820523 9.237323 8.959669 7.569103 5.135235 45 H 11.879605 6.185106 4.851650 10.524347 8.492279 46 H 8.844714 4.486564 5.265242 7.686085 6.305530 36 37 38 39 40 36 H 0.000000 37 H 3.062124 0.000000 38 H 2.456594 1.767446 0.000000 39 H 2.917396 4.612823 4.825423 0.000000 40 H 2.750056 4.953373 4.556880 1.785192 0.000000 41 H 6.833798 7.965972 7.825872 5.036030 4.303143 42 H 4.809501 5.428868 5.912128 2.487000 3.069760 43 H 5.106996 7.288198 6.832389 3.549436 2.417862 44 H 5.194615 7.051002 7.142071 2.540346 2.868325 45 H 7.840949 8.706257 8.279659 6.792981 5.664034 46 H 4.687175 7.251534 5.939209 5.496648 3.837433 41 42 43 44 45 41 H 0.000000 42 H 3.489263 0.000000 43 H 3.037550 3.780211 0.000000 44 H 3.873893 2.773544 2.408350 0.000000 45 H 2.407671 5.369777 4.605731 6.093025 0.000000 46 H 6.208873 6.698399 3.974040 5.894022 6.440764 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.548355 -1.256885 -1.095325 2 8 0 3.864133 -2.271286 1.619157 3 8 0 2.488253 -4.191033 0.342936 4 8 0 -6.581439 0.925970 1.542661 5 8 0 1.543109 -1.679240 -1.068805 6 8 0 -4.548729 1.675854 1.048559 7 7 0 -6.407490 0.514270 -1.414314 8 7 0 3.187266 4.648714 -0.461550 9 7 0 3.086233 0.020827 -0.530226 10 7 0 3.961080 1.873253 -1.500583 11 7 0 1.806732 3.527822 1.036122 12 7 0 1.647330 1.119092 1.144346 13 6 0 -5.478122 -0.043189 -0.415563 14 6 0 -3.077925 -0.895759 -0.141440 15 6 0 -4.093078 -0.198722 -1.051615 16 6 0 -0.488615 -1.857360 0.282893 17 6 0 2.771635 -1.394030 -0.418446 18 6 0 0.747547 -2.572763 -0.265440 19 6 0 2.632797 -1.913153 1.028795 20 6 0 1.702475 -3.113483 0.823016 21 6 0 -5.454782 0.930932 0.778282 22 6 0 2.693954 3.484641 0.025533 23 6 0 2.527647 1.107301 0.130577 24 6 0 3.094251 2.229997 -0.480120 25 6 0 3.911561 0.566644 -1.502681 26 6 0 1.346302 2.366819 1.522165 27 1 0 4.231900 -1.472492 2.025956 28 1 0 1.889807 -4.918263 0.111634 29 1 0 -7.188208 0.223231 1.250639 30 1 0 -6.495567 -0.133852 -2.195140 31 1 0 -7.342098 0.639253 -1.029357 32 1 0 2.766810 5.513721 -0.153582 33 1 0 3.744088 4.637967 -1.303477 34 1 0 -5.797656 -1.031264 -0.023545 35 1 0 -3.486542 -1.837578 0.248418 36 1 0 -2.831034 -0.246712 0.702703 37 1 0 -4.215788 -0.779618 -1.975929 38 1 0 -3.730029 0.793503 -1.333130 39 1 0 -1.070147 -2.565478 0.886549 40 1 0 -0.196826 -1.008670 0.910484 41 1 0 3.593366 -1.932201 -0.905712 42 1 0 0.424466 -3.392611 -0.920977 43 1 0 2.106168 -1.166495 1.629765 44 1 0 1.174615 -3.384174 1.749183 45 1 0 4.460010 -0.080368 -2.177138 46 1 0 0.631785 2.455036 2.339483 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2288585 0.0993893 0.0778395 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2548.7248474418 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31873768 A.U. after 12 cycles Convg = 0.9532D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002548320 RMS 0.000416290 Step number 14 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 2.24D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00116 0.00215 0.00233 0.00270 0.00297 Eigenvalues --- 0.00326 0.00342 0.00710 0.00753 0.01209 Eigenvalues --- 0.01320 0.01365 0.01880 0.02081 0.02139 Eigenvalues --- 0.02178 0.02222 0.02323 0.02327 0.02367 Eigenvalues --- 0.02406 0.02712 0.02807 0.02908 0.03127 Eigenvalues --- 0.03397 0.03731 0.03807 0.04098 0.04135 Eigenvalues --- 0.04267 0.04748 0.04853 0.04938 0.04975 Eigenvalues --- 0.05071 0.05220 0.05343 0.05511 0.05664 Eigenvalues --- 0.05690 0.05768 0.05923 0.06667 0.06770 Eigenvalues --- 0.07055 0.07633 0.08365 0.08411 0.09864 Eigenvalues --- 0.11046 0.11132 0.12274 0.12840 0.13629 Eigenvalues --- 0.13948 0.15563 0.15859 0.15965 0.15999 Eigenvalues --- 0.16001 0.16002 0.16022 0.16026 0.16157 Eigenvalues --- 0.16342 0.17025 0.17388 0.18130 0.18851 Eigenvalues --- 0.20497 0.21961 0.22171 0.22401 0.23086 Eigenvalues --- 0.23502 0.23819 0.24513 0.24983 0.25002 Eigenvalues --- 0.25161 0.25278 0.25384 0.25559 0.25615 Eigenvalues --- 0.25950 0.26687 0.27513 0.27732 0.27937 Eigenvalues --- 0.28353 0.29506 0.33878 0.34066 0.34244 Eigenvalues --- 0.34294 0.34316 0.34370 0.34503 0.34576 Eigenvalues --- 0.34603 0.34615 0.34818 0.35131 0.35915 Eigenvalues --- 0.39087 0.39372 0.39960 0.40993 0.41320 Eigenvalues --- 0.41969 0.43072 0.43941 0.43970 0.44180 Eigenvalues --- 0.44666 0.49828 0.50322 0.50934 0.51311 Eigenvalues --- 0.51338 0.51883 0.52972 0.53841 0.55496 Eigenvalues --- 0.56216 0.61032 0.62618 0.64429 0.71277 Eigenvalues --- 0.78351 0.982001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.612 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.18151 -0.18151 Cosine: 0.991 > 0.970 Length: 1.009 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.33504735 RMS(Int)= 0.02319513 Iteration 2 RMS(Cart)= 0.12719520 RMS(Int)= 0.00230767 Iteration 3 RMS(Cart)= 0.00482598 RMS(Int)= 0.00062620 Iteration 4 RMS(Cart)= 0.00001184 RMS(Int)= 0.00062619 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062619 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47416 -0.00024 -0.00023 -0.00450 -0.00474 3.46943 R2 3.47581 -0.00006 -0.00018 -0.00199 -0.00216 3.47365 R3 2.66778 -0.00033 -0.00049 0.00127 0.00078 2.66856 R4 1.83100 0.00013 0.00012 0.00068 0.00080 1.83180 R5 2.67851 0.00082 0.00062 0.00081 0.00143 2.67994 R6 1.83265 -0.00011 -0.00008 -0.00032 -0.00040 1.83225 R7 2.57284 0.00220 0.00078 0.00905 0.00984 2.58268 R8 1.83925 -0.00164 -0.00057 -0.00679 -0.00736 1.83188 R9 2.68154 0.00004 0.00075 -0.00415 -0.00359 2.67795 R10 2.72324 -0.00021 0.00053 0.00283 0.00332 2.72655 R11 2.27466 -0.00121 -0.00020 -0.00130 -0.00150 2.27316 R12 2.78502 -0.00058 -0.00039 -0.00629 -0.00668 2.77834 R13 1.92484 -0.00010 -0.00007 -0.00100 -0.00107 1.92377 R14 1.92465 -0.00014 -0.00009 -0.00141 -0.00150 1.92315 R15 2.56033 -0.00022 -0.00026 0.00168 0.00142 2.56175 R16 1.90840 -0.00083 -0.00041 -0.00430 -0.00471 1.90369 R17 1.90760 -0.00079 -0.00040 -0.00416 -0.00456 1.90304 R18 2.74712 -0.00201 -0.00106 -0.00314 -0.00420 2.74292 R19 2.62468 -0.00117 -0.00059 -0.01124 -0.01181 2.61287 R20 2.62172 -0.00066 -0.00035 -0.00652 -0.00686 2.61486 R21 2.61848 -0.00013 -0.00022 -0.00181 -0.00205 2.61643 R22 2.47091 0.00012 0.00018 0.00560 0.00579 2.47670 R23 2.54259 0.00027 0.00008 -0.00030 -0.00021 2.54238 R24 2.53263 0.00028 0.00009 0.00175 0.00185 2.53448 R25 2.53732 -0.00013 -0.00011 -0.00276 -0.00288 2.53444 R26 2.52841 0.00001 0.00007 0.00195 0.00202 2.53043 R27 2.89511 0.00006 0.00009 0.00067 0.00076 2.89586 R28 2.91209 -0.00116 -0.00073 -0.00485 -0.00558 2.90652 R29 2.09757 0.00004 0.00002 -0.00021 -0.00019 2.09738 R30 2.89370 -0.00002 0.00004 0.00033 0.00037 2.89407 R31 2.07524 -0.00001 -0.00001 -0.00057 -0.00058 2.07466 R32 2.06560 0.00018 0.00002 -0.00007 -0.00005 2.06555 R33 2.07600 0.00001 -0.00000 -0.00015 -0.00015 2.07585 R34 2.06626 -0.00002 0.00001 0.00050 0.00050 2.06677 R35 2.89108 -0.00007 -0.00021 0.00034 0.00013 2.89120 R36 2.07355 0.00008 0.00004 0.00053 0.00057 2.07412 R37 2.06947 0.00005 -0.00004 -0.00179 -0.00183 2.06765 R38 2.91733 -0.00008 0.00035 0.01339 0.01366 2.93099 R39 2.07207 0.00001 -0.00013 -0.00352 -0.00365 2.06842 R40 2.92083 0.00008 0.00089 0.00938 0.01043 2.93127 R41 2.07548 -0.00017 -0.00006 -0.00035 -0.00041 2.07508 R42 2.89605 -0.00102 -0.00083 -0.00825 -0.00892 2.88713 R43 2.06664 0.00070 0.00029 0.00487 0.00516 2.07180 R44 2.07844 -0.00027 -0.00027 -0.00215 -0.00242 2.07601 R45 2.66582 -0.00016 -0.00004 -0.00104 -0.00108 2.66474 R46 2.64186 -0.00036 -0.00009 -0.00128 -0.00139 2.64047 R47 2.04782 -0.00054 -0.00039 -0.00604 -0.00644 2.04138 R48 2.05826 -0.00082 -0.00054 -0.00855 -0.00909 2.04917 A1 1.72612 -0.00028 -0.00030 -0.00847 -0.00877 1.71736 A2 1.87286 0.00028 -0.00076 -0.00301 -0.00377 1.86910 A3 1.88469 -0.00015 0.00028 0.00561 0.00589 1.89058 A4 1.92845 -0.00035 -0.00032 0.00004 -0.00028 1.92817 A5 1.92525 -0.00014 0.00083 0.01405 0.01182 1.93707 A6 1.91065 -0.00002 0.00030 0.00467 0.00494 1.91559 A7 1.94867 -0.00001 0.00008 0.00397 0.00403 1.95270 A8 1.86344 0.00008 0.00037 0.00367 0.00401 1.86744 A9 2.06542 -0.00008 0.00039 -0.01584 -0.02009 2.04533 A10 2.08465 -0.00000 0.00031 -0.01748 -0.02180 2.06285 A11 2.08647 -0.00006 0.00023 -0.01987 -0.02493 2.06153 A12 2.26233 -0.00255 -0.00109 -0.03981 -0.04106 2.22126 A13 2.17189 0.00198 0.00116 0.03760 0.03877 2.21066 A14 1.83898 0.00057 0.00027 0.00442 0.00469 1.84367 A15 1.80777 0.00017 0.00012 0.00150 0.00160 1.80937 A16 2.06137 0.00034 0.00032 0.00738 0.00769 2.06906 A17 1.94863 -0.00014 0.00026 0.00457 0.00478 1.95341 A18 1.90409 0.00010 0.00016 0.00254 0.00270 1.90679 A19 1.87073 0.00012 -0.00009 0.00094 0.00085 1.87158 A20 1.97634 -0.00006 -0.00013 -0.00147 -0.00160 1.97474 A21 1.95209 -0.00034 -0.00001 -0.00228 -0.00229 1.94980 A22 1.89284 0.00010 -0.00008 0.00061 0.00053 1.89337 A23 1.86863 0.00006 0.00016 -0.00053 -0.00037 1.86826 A24 1.90983 0.00032 0.00028 0.00378 0.00405 1.91388 A25 1.90213 0.00005 0.00017 0.00387 0.00404 1.90617 A26 1.90648 -0.00034 -0.00031 -0.00748 -0.00779 1.89869 A27 1.93342 -0.00013 -0.00001 -0.00105 -0.00107 1.93235 A28 1.91609 0.00009 -0.00003 0.00054 0.00051 1.91660 A29 1.89561 -0.00001 -0.00009 0.00021 0.00012 1.89572 A30 1.98098 -0.00031 -0.00001 -0.00010 -0.00010 1.98088 A31 1.87760 0.00015 0.00018 0.00352 0.00370 1.88130 A32 1.89119 0.00017 0.00007 0.00109 0.00115 1.89235 A33 1.91077 0.00012 -0.00004 -0.00198 -0.00202 1.90875 A34 1.92409 -0.00005 -0.00017 -0.00258 -0.00275 1.92134 A35 1.87581 -0.00006 -0.00002 0.00022 0.00019 1.87600 A36 1.92798 0.00024 0.00023 -0.00594 -0.00573 1.92225 A37 1.89395 -0.00005 -0.00014 0.00150 0.00135 1.89530 A38 1.90702 0.00000 -0.00015 -0.00937 -0.00953 1.89749 A39 1.90036 -0.00004 -0.00027 -0.00279 -0.00308 1.89729 A40 1.93104 -0.00030 0.00003 0.00228 0.00228 1.93332 A41 1.90293 0.00015 0.00030 0.01465 0.01494 1.91787 A42 1.92595 0.00003 0.00056 0.02193 0.02294 1.94889 A43 1.85898 -0.00011 -0.00187 0.00212 -0.00118 1.85780 A44 1.92463 0.00022 -0.00047 -0.01445 -0.01446 1.91017 A45 2.00295 -0.00098 -0.00028 -0.03114 -0.03065 1.97230 A46 1.85599 0.00044 0.00012 -0.00075 -0.00076 1.85522 A47 1.89542 0.00045 0.00199 0.02204 0.02427 1.91969 A48 1.93471 -0.00014 -0.00042 0.01378 0.01351 1.94822 A49 1.84255 -0.00000 0.00022 -0.01471 -0.01542 1.82713 A50 1.86764 0.00011 0.00097 -0.00382 -0.00253 1.86511 A51 1.99368 -0.00032 -0.00011 0.00093 0.00149 1.99517 A52 1.90213 0.00033 0.00020 0.00259 0.00255 1.90467 A53 1.91869 0.00004 -0.00079 0.00055 -0.00030 1.91839 A54 1.98111 0.00007 0.00176 0.01262 0.01499 1.99610 A55 1.96811 -0.00011 0.00049 -0.00285 -0.00234 1.96577 A56 1.94273 0.00031 0.00006 -0.00106 -0.00123 1.94150 A57 1.76409 0.00012 0.00011 0.01848 0.01714 1.78123 A58 1.90592 -0.00036 -0.00239 -0.02217 -0.02439 1.88153 A59 1.89253 -0.00005 -0.00015 -0.00485 -0.00443 1.88810 A60 1.94974 0.00012 -0.00037 -0.00467 -0.00512 1.94462 A61 1.88008 -0.00008 -0.00027 -0.00577 -0.00611 1.87397 A62 1.94354 0.00011 -0.00038 -0.00317 -0.00366 1.93988 A63 1.76767 0.00006 0.00050 0.00009 0.00003 1.76770 A64 1.96339 -0.00023 -0.00024 -0.00098 -0.00093 1.96246 A65 1.95092 0.00003 0.00085 0.01498 0.01622 1.96715 A66 2.09334 -0.00024 -0.00037 -0.00572 -0.00614 2.08720 A67 2.00436 -0.00016 -0.00008 0.00182 0.00169 2.00605 A68 2.18530 0.00041 0.00047 0.00421 0.00463 2.18993 A69 2.07435 0.00012 0.00005 -0.00004 -0.00002 2.07434 A70 2.13170 0.00008 0.00011 0.00345 0.00354 2.13524 A71 2.07703 -0.00020 -0.00016 -0.00360 -0.00381 2.07322 A72 2.25205 -0.00067 -0.00009 -0.00324 -0.00338 2.24867 A73 1.83109 0.00010 0.00010 0.00293 0.00301 1.83410 A74 2.19999 0.00057 -0.00002 0.00014 0.00002 2.20001 A75 2.30564 0.00045 0.00011 0.00302 0.00315 2.30879 A76 1.94819 -0.00029 -0.00016 -0.00397 -0.00414 1.94405 A77 2.02934 -0.00017 0.00006 0.00097 0.00100 2.03034 A78 1.99824 -0.00054 -0.00026 -0.00490 -0.00518 1.99306 A79 2.09722 0.00045 0.00064 0.01212 0.01273 2.10994 A80 2.18764 0.00009 -0.00037 -0.00741 -0.00782 2.17982 A81 2.24997 -0.00041 -0.00046 -0.00953 -0.00999 2.23997 A82 2.01235 0.00023 0.00019 0.00368 0.00388 2.01623 A83 2.02086 0.00018 0.00027 0.00584 0.00612 2.02697 D1 3.01697 0.00006 -0.00131 0.02034 0.01902 3.03599 D2 -1.14962 0.00013 -0.00105 0.02379 0.02275 -1.12688 D3 0.91893 -0.00005 -0.00125 0.02196 0.02070 0.93963 D4 2.88790 0.00017 0.00151 0.18746 0.18894 3.07685 D5 0.80586 0.00011 0.00179 0.19347 0.19525 1.00111 D6 -1.26707 -0.00005 0.00160 0.18033 0.18196 -1.08511 D7 1.52916 -0.00015 -0.00110 -0.07044 -0.07104 1.45813 D8 -2.76108 -0.00004 0.00050 -0.04056 -0.04062 -2.80170 D9 -0.62959 0.00004 0.00070 -0.04973 -0.04897 -0.67856 D10 -1.09966 -0.00001 -0.00563 0.10836 0.10240 -0.99725 D11 -3.02617 -0.00009 -0.00589 0.11368 0.10812 -2.91805 D12 1.11198 -0.00014 -0.00654 0.10088 0.09434 1.20632 D13 -3.05606 0.00031 0.00252 0.00411 0.00658 -3.04948 D14 0.10499 0.00021 0.00161 -0.01233 -0.01067 0.09431 D15 -2.39449 0.00102 -0.00891 0.15067 0.14189 -2.25260 D16 -0.21004 -0.00025 -0.01015 0.12728 0.11740 -0.09264 D17 1.84342 0.00034 -0.00910 0.14708 0.13790 1.98132 D18 1.94180 -0.00018 0.00965 -0.10719 -0.09784 1.84397 D19 -0.22581 0.00030 0.00989 -0.10697 -0.09756 -0.32337 D20 -2.26934 0.00021 0.01023 -0.09867 -0.08869 -2.35803 D21 1.08784 0.00011 -0.00025 -0.02598 -0.02624 1.06160 D22 -3.07856 -0.00017 -0.00023 -0.02670 -0.02695 -3.10551 D23 -1.02180 -0.00005 -0.00018 -0.02759 -0.02777 -1.04957 D24 -3.13576 0.00019 0.00045 -0.01603 -0.01558 3.13185 D25 -1.01897 -0.00008 0.00047 -0.01676 -0.01628 -1.03526 D26 1.03779 0.00003 0.00052 -0.01764 -0.01711 1.02068 D27 -0.16725 -0.00025 0.00147 -0.10139 -0.09880 -0.26605 D28 2.98986 -0.00025 0.00184 -0.08674 -0.08376 2.90611 D29 -2.98421 0.00026 -0.00161 0.08160 0.07885 -2.90536 D30 0.17291 0.00025 -0.00124 0.09625 0.09389 0.26680 D31 1.29787 -0.00079 0.00270 -0.20222 -0.20027 1.09760 D32 -0.80216 0.00002 0.00492 -0.19968 -0.19411 -0.99627 D33 -2.89800 -0.00025 0.00251 -0.20798 -0.20548 -3.10348 D34 -1.66950 -0.00089 -0.00016 -0.22226 -0.22309 -1.89258 D35 2.51365 -0.00008 0.00207 -0.21972 -0.21692 2.29674 D36 0.41782 -0.00036 -0.00034 -0.22802 -0.22830 0.18952 D37 0.13358 -0.00020 0.00112 -0.00140 0.00009 0.13368 D38 -3.01938 -0.00018 -0.00104 -0.01747 -0.01802 -3.03741 D39 3.12637 0.00007 0.00367 0.01935 0.02293 -3.13389 D40 -0.02660 0.00009 0.00151 0.00329 0.00481 -0.02179 D41 3.03428 -0.00042 0.00039 0.01406 0.01508 3.04936 D42 -0.12069 -0.00014 0.00114 -0.00048 0.00106 -0.11963 D43 0.03160 -0.00019 -0.00173 0.00292 0.00113 0.03273 D44 -3.12336 0.00009 -0.00098 -0.01162 -0.01288 -3.13625 D45 -3.13211 -0.00006 -0.00125 0.00811 0.00682 -3.12529 D46 0.00270 -0.00011 -0.00004 0.01003 0.00989 0.01260 D47 -0.02129 0.00020 0.00111 -0.00781 -0.00663 -0.02792 D48 3.13448 -0.00011 0.00030 0.00743 0.00785 -3.14086 D49 -3.12142 0.00004 0.00063 0.01767 0.01825 -3.10317 D50 0.00514 0.00005 0.00028 0.00355 0.00382 0.00896 D51 0.00323 -0.00016 -0.00082 -0.00493 -0.00576 -0.00253 D52 3.14044 0.00020 -0.00033 -0.00584 -0.00617 3.13428 D53 3.13582 -0.00003 -0.00102 0.00153 0.00060 3.13643 D54 0.00782 -0.00005 0.00157 0.02072 0.02223 0.03005 D55 -0.00940 0.00015 -0.00007 -0.00663 -0.00667 -0.01607 D56 3.13659 -0.00020 -0.00056 -0.00571 -0.00625 3.13033 D57 -3.04551 -0.00012 -0.00062 0.00979 0.00917 -3.03634 D58 -0.92880 -0.00006 -0.00055 0.00971 0.00915 -0.91964 D59 1.09429 0.00003 -0.00045 0.01237 0.01192 1.10621 D60 1.17117 -0.00013 -0.00060 0.00838 0.00778 1.17896 D61 -2.99530 -0.00007 -0.00053 0.00830 0.00777 -2.98753 D62 -0.97221 0.00003 -0.00042 0.01095 0.01053 -0.96168 D63 -0.88559 -0.00007 -0.00073 0.00998 0.00925 -0.87633 D64 1.23112 -0.00001 -0.00066 0.00990 0.00924 1.24036 D65 -3.02898 0.00009 -0.00056 0.01256 0.01200 -3.01697 D66 1.26123 0.00010 0.00137 0.00352 0.00490 1.26614 D67 -1.85972 0.00001 0.00043 -0.01380 -0.01338 -1.87311 D68 -2.93571 0.00010 0.00150 0.00591 0.00742 -2.92829 D69 0.22652 0.00001 0.00055 -0.01141 -0.01087 0.21565 D70 -0.86452 0.00007 0.00149 0.00503 0.00653 -0.85799 D71 2.29771 -0.00002 0.00055 -0.01229 -0.01175 2.28596 D72 2.98979 0.00020 0.00184 0.07986 0.08170 3.07149 D73 0.89177 0.00012 0.00164 0.07684 0.07848 0.97025 D74 -1.16824 0.00016 0.00180 0.07930 0.08110 -1.08714 D75 0.89224 0.00001 0.00146 0.07328 0.07475 0.96698 D76 -1.20578 -0.00007 0.00127 0.07026 0.07152 -1.13426 D77 3.01739 -0.00003 0.00142 0.07272 0.07414 3.09153 D78 -1.20124 0.00005 0.00161 0.07335 0.07495 -1.12629 D79 2.98392 -0.00003 0.00141 0.07032 0.07173 3.05565 D80 0.92391 0.00001 0.00156 0.07279 0.07435 0.99826 D81 1.06197 0.00019 0.00222 0.09449 0.09708 1.15905 D82 3.14071 -0.00014 0.00213 0.08612 0.08795 -3.05452 D83 -0.98911 -0.00007 0.00117 0.08949 0.09058 -0.89853 D84 3.14013 0.00025 0.00203 0.09105 0.09345 -3.04961 D85 -1.06431 -0.00008 0.00193 0.08268 0.08432 -0.97999 D86 1.08905 -0.00001 0.00098 0.08604 0.08694 1.17600 D87 -1.05203 0.00022 0.00224 0.10871 0.11132 -0.94071 D88 1.02671 -0.00010 0.00215 0.10034 0.10219 1.12891 D89 -3.10310 -0.00003 0.00119 0.10370 0.10482 -2.99829 D90 2.66806 0.00026 0.00804 -0.07542 -0.06734 2.60072 D91 0.55612 0.00029 0.00654 -0.08974 -0.08325 0.47287 D92 -1.43643 0.00043 0.00755 -0.08476 -0.07704 -1.51346 D93 -1.47848 -0.00042 0.00718 -0.06594 -0.05864 -1.53712 D94 2.69277 -0.00039 0.00569 -0.08027 -0.07456 2.61821 D95 0.70022 -0.00025 0.00670 -0.07528 -0.06834 0.63188 D96 0.59538 -0.00017 0.00856 -0.07108 -0.06237 0.53301 D97 -1.51656 -0.00014 0.00706 -0.08540 -0.07829 -1.59484 D98 2.77408 0.00000 0.00807 -0.08042 -0.07207 2.70201 D99 -1.43315 -0.00003 -0.00509 0.05326 0.04811 -1.38504 D100 0.56394 -0.00004 -0.00528 0.04481 0.03910 0.60304 D101 2.64923 -0.00008 -0.00410 0.06205 0.05782 2.70705 D102 2.71994 0.00035 -0.00465 0.04577 0.04115 2.76109 D103 -1.56615 0.00034 -0.00485 0.03732 0.03214 -1.53402 D104 0.51914 0.00029 -0.00366 0.05456 0.05085 0.56999 D105 0.57555 0.00012 -0.00423 0.04126 0.03696 0.61250 D106 2.57264 0.00011 -0.00442 0.03282 0.02794 2.60058 D107 -1.62526 0.00006 -0.00323 0.05005 0.04666 -1.57860 D108 -0.73340 -0.00009 -0.00369 -0.00965 -0.01330 -0.74669 D109 -2.78191 -0.00022 -0.00341 -0.00221 -0.00523 -2.78713 D110 1.40710 0.00001 -0.00380 -0.00801 -0.01174 1.39536 D111 1.38770 0.00000 -0.00131 0.01527 0.01416 1.40186 D112 -0.66082 -0.00013 -0.00102 0.02271 0.02224 -0.63858 D113 -2.75499 0.00010 -0.00142 0.01691 0.01572 -2.73927 D114 -2.89291 -0.00037 -0.00399 -0.00282 -0.00695 -2.89986 D115 1.34176 -0.00050 -0.00370 0.00462 0.00112 1.34288 D116 -0.75241 -0.00027 -0.00410 -0.00118 -0.00540 -0.75781 D117 -0.02868 -0.00001 0.00186 -0.00415 -0.00232 -0.03100 D118 3.11994 0.00004 0.00061 -0.00613 -0.00550 3.11444 D119 3.12846 -0.00002 0.00223 0.01049 0.01268 3.14114 D120 -0.00610 0.00003 0.00098 0.00851 0.00950 0.00340 D121 0.01574 0.00000 -0.00096 -0.00847 -0.00938 0.00636 D122 -3.13146 -0.00004 0.00003 -0.00686 -0.00683 -3.13829 D123 -3.13678 0.00001 -0.00304 -0.02393 -0.02686 3.11955 D124 -0.00079 -0.00003 -0.00204 -0.02233 -0.02431 -0.02511 Item Value Threshold Converged? Maximum Force 0.002548 0.002500 NO RMS Force 0.000416 0.001667 YES Maximum Displacement 1.938353 0.010000 NO RMS Displacement 0.450491 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.168543 0.000000 3 O 5.176644 2.676588 0.000000 4 O 6.065633 10.645149 10.526452 0.000000 5 O 3.191381 3.595098 2.989777 8.726346 0.000000 6 O 4.645182 9.045801 9.115192 2.222233 6.958368 7 N 5.191199 10.983448 10.268559 2.994262 8.252656 8 N 7.376740 7.309088 8.879236 8.842603 6.539759 9 N 4.837119 3.258658 4.359276 9.217737 2.373529 10 N 6.425661 5.126207 6.547580 9.969871 4.412424 11 N 5.718182 6.337184 7.682775 6.898529 5.463949 12 N 4.056894 4.284632 5.320779 7.031997 3.344227 13 C 4.174897 9.696288 9.078369 2.450739 7.203821 14 C 1.835942 7.215038 6.524778 4.294106 4.756779 15 C 2.758221 8.597412 7.845454 3.768380 5.827399 16 C 1.838177 4.556710 3.793369 6.776965 2.459580 17 C 4.411577 2.491419 2.935768 9.450017 1.417108 18 C 2.766952 3.656601 2.454367 8.279284 1.442829 19 C 4.767185 1.412141 2.374683 9.389394 2.378699 20 C 4.205405 2.447169 1.418163 9.215570 2.371221 21 C 4.820188 9.662487 9.468541 1.366695 7.497864 22 C 6.171045 6.174182 7.639938 8.079617 5.331492 23 C 4.634323 4.036925 5.257569 8.154599 3.087266 24 C 5.699327 5.069426 6.488341 8.701131 4.227884 25 C 5.924728 4.126596 5.359835 10.180632 3.425768 26 C 4.708192 5.488288 6.635743 6.368779 4.592519 27 H 6.612055 0.969347 3.632609 10.702032 4.092780 28 H 5.086025 3.634744 0.969583 10.559719 3.356820 29 H 6.286007 11.090541 10.774303 0.969391 9.117198 30 H 5.213327 11.214427 10.260188 3.898297 8.346889 31 H 6.106257 11.759482 11.109809 2.711022 9.164282 32 H 7.743754 8.139684 9.662922 8.493823 7.267634 33 H 7.791880 7.518694 9.066797 9.660298 6.696870 34 H 4.419397 9.750275 9.014854 2.625567 7.472714 35 H 2.429557 7.394814 6.530344 4.410573 5.241097 36 H 2.420322 6.911851 6.638256 3.966287 4.791175 37 H 2.890471 9.002200 7.935036 4.575455 6.037257 38 H 2.960839 8.650107 8.076695 4.052302 5.731062 39 H 2.422832 4.917615 3.951185 6.712032 3.388610 40 H 2.422174 4.325477 4.242737 6.470872 2.688796 41 H 5.242313 2.592835 2.910111 10.503525 2.058880 42 H 2.861522 4.430294 2.558723 8.678308 2.051028 43 H 4.600632 2.077943 3.303577 8.588010 2.829554 44 H 4.464343 2.913974 2.083790 8.950125 3.317869 45 H 6.521385 4.253061 5.330519 11.138985 3.732898 46 H 4.720429 6.023523 7.022625 5.506421 5.170747 6 7 8 9 10 6 O 0.000000 7 N 3.299811 0.000000 8 N 6.761451 9.543594 0.000000 9 N 7.220066 9.267504 4.629185 0.000000 10 N 7.811657 10.106075 3.069414 2.262493 0.000000 11 N 4.890542 7.868561 2.325470 4.038631 3.713802 12 N 5.130852 7.623830 4.172244 2.456917 3.588435 13 C 2.441312 1.470233 8.762631 8.196266 9.204702 14 C 3.193220 3.831664 7.618517 5.967930 7.362090 15 C 2.849444 2.448590 8.069164 6.988550 8.095723 16 C 5.384675 6.588352 7.175804 3.996545 5.962264 17 C 7.613670 9.317623 6.044866 1.451490 3.650654 18 C 6.784472 7.891848 7.471335 3.467576 5.634835 19 C 7.765327 9.595177 6.708726 2.504406 4.674296 20 C 7.801882 9.171076 7.903676 3.662818 5.922358 21 C 1.202905 2.422216 7.946262 8.058190 8.837882 22 C 5.976920 8.748208 1.355620 3.525721 2.555895 23 C 6.126005 8.488964 3.652124 1.382673 2.297881 24 C 6.573696 9.073473 2.423085 2.206769 1.384555 25 C 8.080839 10.148995 4.283450 1.383726 1.310612 26 C 4.439943 7.311986 3.544774 3.565545 4.029748 27 H 9.049295 11.230133 6.743593 3.158024 4.717993 28 H 9.264137 10.111070 9.581196 5.091251 7.289507 29 H 3.016560 2.794553 9.725466 9.811692 10.698627 30 H 4.192085 1.018016 10.217616 9.585470 10.537596 31 H 3.646558 1.017689 10.144898 10.107017 10.906276 32 H 6.492891 9.342026 1.007391 5.496039 4.053393 33 H 7.529993 10.146358 1.007047 4.718289 2.784557 34 H 3.163864 2.162448 9.494038 8.607487 9.813065 35 H 3.813595 4.113665 8.515851 6.610681 8.184082 36 H 2.586124 4.203156 6.818334 5.579166 6.838648 37 H 3.907977 2.606998 8.907301 7.483470 8.684289 38 H 2.662397 2.701032 7.342195 6.657871 7.501964 39 H 5.644733 6.654349 8.071194 4.939475 6.959925 40 H 4.930963 6.677965 6.281167 3.510412 5.332711 41 H 8.647171 10.235167 6.617391 2.048539 3.877984 42 H 7.300652 7.958539 8.386482 4.349194 6.454681 43 H 6.990181 9.070131 6.143879 2.577486 4.582049 44 H 7.747699 9.118810 8.420234 4.487414 6.713855 45 H 9.048100 10.947234 5.191250 2.148599 2.122380 46 H 3.768533 6.773038 4.380440 4.485102 5.113371 11 12 13 14 15 11 N 0.000000 12 N 2.412467 0.000000 13 C 6.884087 6.424447 0.000000 14 C 5.657804 4.436182 2.562239 0.000000 15 C 6.289564 5.517447 1.532425 1.531473 0.000000 16 C 5.387305 3.215203 5.340330 2.781236 4.179116 17 C 5.177570 3.108163 8.198345 5.761162 6.914785 18 C 6.021642 3.698656 6.735349 4.183514 5.449247 19 C 5.497203 3.225987 8.330675 5.837494 7.197857 20 C 6.482651 4.078822 7.915136 5.361487 6.756428 21 C 6.030006 6.006561 1.538063 3.136388 2.541276 22 C 1.345371 2.817887 7.839377 6.458871 7.067326 23 C 2.678729 1.341168 7.399577 5.381284 6.348298 24 C 2.371832 2.440661 8.110720 6.363518 7.121882 25 C 4.429762 3.520460 9.186311 7.096189 7.962096 26 C 1.341188 1.339048 6.167711 4.638201 5.508133 27 H 5.896512 4.097045 9.935220 7.536453 8.896379 28 H 8.305578 5.919934 8.968053 6.460412 7.728687 29 H 7.746067 7.682017 2.406395 4.483047 3.883654 30 H 8.566882 8.114140 2.051763 4.051780 2.653308 31 H 8.439152 8.332123 2.076667 4.617083 3.355920 32 H 2.496140 4.701085 8.635600 7.773054 8.095712 33 H 3.219208 4.757042 9.424688 8.216447 8.631816 34 H 7.479850 6.795496 1.109888 2.722617 2.158366 35 H 6.450697 5.064918 2.792053 1.097863 2.177196 36 H 4.739323 3.709894 2.846825 1.093041 2.162163 37 H 7.221076 6.278898 2.140953 2.160473 1.098491 38 H 5.762698 5.278562 2.145653 2.166090 1.093686 39 H 6.141105 3.996887 5.342463 2.894120 4.368157 40 H 4.390356 2.218631 5.372963 2.941827 4.343293 41 H 6.049659 4.134292 9.165809 6.723792 7.827052 42 H 6.990497 4.730743 6.902126 4.428927 5.561204 43 H 4.691668 2.430433 7.754846 5.363037 6.751224 44 H 6.784995 4.402181 7.791184 5.306843 6.784103 45 H 5.505785 4.508265 10.014376 7.856704 8.719155 46 H 2.056178 2.061119 5.561525 4.248204 5.125050 16 17 18 19 20 16 C 0.000000 17 C 3.333158 0.000000 18 C 1.529958 2.356794 0.000000 19 C 3.191488 1.551012 2.380658 0.000000 20 C 2.588670 2.393699 1.551159 1.527804 0.000000 21 C 5.680408 8.281934 7.140201 8.354432 8.186627 22 C 5.848161 4.875586 6.173395 5.462720 6.604324 23 C 3.906400 2.539536 3.917411 3.149937 4.259557 24 C 5.221879 3.625798 5.230632 4.396448 5.595700 25 C 5.303777 2.533767 4.697364 3.700102 4.892525 26 C 4.169117 4.414011 4.915244 4.520461 5.353498 27 H 5.028305 2.832256 4.311250 1.933488 3.245226 28 H 3.880432 3.648416 2.594497 3.215460 1.953403 29 H 7.053565 9.924616 8.557785 9.821725 9.505981 30 H 6.718441 9.510313 7.933005 9.815982 9.257906 31 H 7.397951 10.187221 8.756884 10.389476 9.976421 32 H 7.661168 6.875001 8.116819 7.480446 8.613516 33 H 7.640602 6.161101 7.770821 6.987884 8.212668 34 H 5.371579 8.466846 6.798322 8.420290 7.865858 35 H 2.973550 6.230523 4.386031 6.074343 5.397394 36 H 2.861945 5.572934 4.334089 5.573129 5.351106 37 H 4.501386 7.258111 5.608262 7.599627 6.986500 38 H 4.467869 6.770471 5.626835 7.248979 6.993350 39 H 1.097577 4.167676 2.150018 3.684413 2.792048 40 H 1.094152 3.190026 2.173764 2.976233 2.888681 41 H 4.260045 1.094560 3.044934 2.182756 2.898504 42 H 2.155843 3.157960 1.098082 3.302907 2.184557 43 H 2.975104 2.155796 2.721452 1.096349 2.140415 44 H 2.711758 3.366931 2.216741 2.199315 1.098580 45 H 5.901605 2.817758 5.050379 4.045448 5.149348 46 H 4.206713 5.135246 5.220001 5.022458 5.657169 21 22 23 24 25 21 C 0.000000 22 C 7.117958 0.000000 23 C 7.055000 2.385088 0.000000 24 C 7.624644 1.410121 1.397274 0.000000 25 C 9.000679 3.514598 2.204021 2.119519 0.000000 26 C 5.455029 2.309431 2.220979 2.666019 4.357436 27 H 9.754553 5.682894 3.778003 4.648080 3.885706 28 H 9.505862 8.322683 5.943223 7.200577 6.103256 29 H 1.932483 8.913517 8.821850 9.453904 10.826772 30 H 3.322944 9.378791 8.930057 9.580791 10.479646 31 H 2.635881 9.394949 9.260351 9.819185 11.000707 32 H 7.694747 2.024976 4.405688 3.302248 5.245904 33 H 8.702268 2.035133 3.988441 2.617844 4.084237 34 H 2.144336 8.491701 7.861443 8.701729 9.700314 35 H 3.496476 7.312507 6.093411 7.181707 7.828387 36 H 2.840332 5.662875 4.789311 5.715737 6.703876 37 H 3.468314 7.898904 7.010622 7.824754 8.441317 38 H 2.722197 6.442798 5.965838 6.562653 7.487889 39 H 5.755783 6.730581 4.831377 6.174863 6.284585 40 H 5.409839 4.937829 3.122959 4.432194 4.838390 41 H 9.311571 5.568010 3.370989 4.214830 2.593583 42 H 7.524712 7.117552 4.898892 6.152908 5.459306 43 H 7.620866 4.854555 2.704229 4.002502 3.867939 44 H 8.038221 7.091110 4.854293 6.228419 5.779840 45 H 9.928981 4.544691 3.231321 3.172943 1.080249 46 H 4.722529 3.267444 3.207576 3.750017 5.390178 26 27 28 29 30 26 C 0.000000 27 H 5.175373 0.000000 28 H 7.211654 4.589467 0.000000 29 H 7.128680 11.215654 10.725702 0.000000 30 H 7.945166 11.540180 10.011867 3.550534 0.000000 31 H 7.917777 11.977310 10.956677 2.330118 1.636379 32 H 3.828202 7.576530 10.333437 9.411843 10.081598 33 H 4.336321 6.962755 9.777766 10.527402 10.769198 34 H 6.625796 10.039170 8.843131 2.268194 2.459831 35 H 5.329488 7.781446 6.372502 4.412742 4.227520 36 H 3.712237 7.103377 6.725342 4.357443 4.648611 37 H 6.420757 9.397035 7.694199 4.508892 2.371075 38 H 5.171143 8.879723 8.042504 4.356091 3.036520 39 H 4.850948 5.446570 3.895527 6.874083 6.739678 40 H 3.127487 4.596788 4.543266 6.877135 6.967319 41 H 5.406761 2.996779 3.637453 10.965267 10.374220 42 H 5.906228 5.188204 2.298846 8.857869 7.858496 43 H 3.633091 2.194137 4.050939 9.066340 9.385897 44 H 5.558424 3.635987 2.390824 9.186695 9.220244 45 H 5.419113 4.104767 6.061482 11.752162 11.209676 46 H 1.084375 5.761759 7.524524 6.263568 7.461288 31 32 33 34 35 31 H 0.000000 32 H 9.866304 0.000000 33 H 10.794180 1.727771 0.000000 34 H 2.479989 9.403219 10.191153 0.000000 35 H 4.776557 8.678691 9.147353 2.493056 0.000000 36 H 4.883769 6.927194 7.496793 3.094692 1.779387 37 H 3.559620 8.985524 9.397561 2.532906 2.538775 38 H 3.638482 7.338362 7.853782 3.053660 3.079832 39 H 7.387636 8.512391 8.596610 5.145809 2.664010 40 H 7.434995 6.741735 6.821481 5.489182 3.285731 41 H 11.133047 7.513559 6.586078 9.441612 7.180477 42 H 8.852278 9.025541 8.634903 6.916439 4.535268 43 H 9.805706 6.832179 6.561751 7.845227 5.611428 44 H 9.853015 9.061102 8.832198 7.602312 5.143875 45 H 11.832959 6.171384 4.851574 10.511851 8.555928 46 H 7.286584 4.475159 5.250007 5.931464 4.825124 36 37 38 39 40 36 H 0.000000 37 H 3.064414 0.000000 38 H 2.480981 1.767721 0.000000 39 H 3.068780 4.632246 4.892741 0.000000 40 H 2.601389 4.899656 4.497569 1.794108 0.000000 41 H 6.609159 8.084441 7.657778 5.043944 4.245301 42 H 4.825833 5.502849 5.811985 2.520547 3.067953 43 H 4.926726 7.288690 6.805369 3.436580 2.422480 44 H 5.269270 7.046679 7.162751 2.494923 2.982847 45 H 7.562458 9.102315 8.260284 6.860290 5.583914 46 H 3.208987 6.112485 4.925946 4.687379 3.168841 41 42 43 44 45 41 H 0.000000 42 H 3.591800 0.000000 43 H 3.033212 3.778836 0.000000 44 H 3.947591 2.758659 2.416792 0.000000 45 H 2.429089 5.673806 4.461462 6.122206 0.000000 46 H 6.183905 6.174347 4.042187 5.667549 6.436383 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.242546 -1.823827 -1.043929 2 8 0 4.335898 -1.584246 1.577996 3 8 0 3.355181 -3.751111 0.350391 4 8 0 -6.015753 0.897639 1.525509 5 8 0 1.936962 -1.554464 -1.099493 6 8 0 -4.113507 1.471256 0.530149 7 7 0 -6.235312 -0.407063 -1.160594 8 7 0 1.630907 4.932550 -0.329138 9 7 0 2.964704 0.503568 -0.514779 10 7 0 3.412151 2.601920 -1.232821 11 7 0 0.402423 3.326091 0.818871 12 7 0 0.983812 0.985031 0.856607 13 6 0 -5.148085 -0.618181 -0.193666 14 6 0 -2.692960 -1.332997 -0.030979 15 6 0 -3.857097 -0.950333 -0.949545 16 6 0 -0.020431 -2.020898 0.314928 17 6 0 3.039709 -0.944590 -0.451265 18 6 0 1.309638 -2.531376 -0.242835 19 6 0 3.050422 -1.487848 1.001454 20 6 0 2.375787 -2.848876 0.838190 21 6 0 -5.010362 0.675462 0.626797 22 6 0 1.433681 3.635504 0.012153 23 6 0 1.990465 1.316424 0.034683 24 6 0 2.292084 2.603145 -0.418916 25 6 0 3.761588 1.339521 -1.276920 26 6 0 0.239348 2.047305 1.188871 27 1 0 4.557483 -0.707969 1.928240 28 1 0 2.905540 -4.555910 0.050038 29 1 0 -6.619772 0.139922 1.552803 30 1 0 -6.382690 -1.255622 -1.703351 31 1 0 -7.116653 -0.192104 -0.699378 32 1 0 0.871811 5.573216 -0.161340 33 1 0 2.263810 5.134412 -1.085994 34 1 0 -5.356208 -1.438332 0.524589 35 1 0 -2.974120 -2.166907 0.625410 36 1 0 -2.415035 -0.477992 0.590681 37 1 0 -4.072433 -1.784319 -1.631294 38 1 0 -3.583625 -0.086912 -1.562624 39 1 0 -0.408156 -2.757615 1.030185 40 1 0 0.112059 -1.054645 0.810884 41 1 0 3.965052 -1.226965 -0.963187 42 1 0 1.123873 -3.421876 -0.857884 43 1 0 2.392250 -0.849764 1.602819 44 1 0 1.929306 -3.215725 1.772511 45 1 0 4.606945 0.951121 -1.825969 46 1 0 -0.602482 1.854380 1.844592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2354627 0.1140074 0.0849496 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2598.6820220267 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31685855 A.U. after 16 cycles Convg = 0.6784D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.016480632 RMS 0.001913159 Step number 15 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.12D+00 RLast= 8.65D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00185 0.00231 0.00267 0.00292 0.00306 Eigenvalues --- 0.00334 0.00587 0.00722 0.00780 0.01262 Eigenvalues --- 0.01329 0.01365 0.01885 0.02081 0.02138 Eigenvalues --- 0.02178 0.02223 0.02325 0.02329 0.02369 Eigenvalues --- 0.02410 0.02721 0.03013 0.03045 0.03339 Eigenvalues --- 0.03460 0.03722 0.03793 0.04068 0.04111 Eigenvalues --- 0.04269 0.04750 0.04903 0.04941 0.05054 Eigenvalues --- 0.05206 0.05289 0.05440 0.05544 0.05662 Eigenvalues --- 0.05698 0.05780 0.05953 0.06724 0.06830 Eigenvalues --- 0.07113 0.07642 0.08319 0.08398 0.10060 Eigenvalues --- 0.11070 0.11093 0.12274 0.12897 0.13638 Eigenvalues --- 0.13908 0.15572 0.15893 0.15987 0.16000 Eigenvalues --- 0.16001 0.16018 0.16022 0.16047 0.16141 Eigenvalues --- 0.16343 0.17174 0.17401 0.18139 0.18852 Eigenvalues --- 0.20575 0.21995 0.22160 0.22418 0.23433 Eigenvalues --- 0.23757 0.24448 0.24702 0.24996 0.25018 Eigenvalues --- 0.25203 0.25261 0.25552 0.25607 0.25750 Eigenvalues --- 0.26462 0.27152 0.27522 0.27810 0.28228 Eigenvalues --- 0.28714 0.31925 0.33911 0.34062 0.34245 Eigenvalues --- 0.34293 0.34313 0.34371 0.34521 0.34575 Eigenvalues --- 0.34605 0.34637 0.34817 0.35180 0.35906 Eigenvalues --- 0.39072 0.39391 0.39965 0.41255 0.41514 Eigenvalues --- 0.42966 0.43402 0.43941 0.43971 0.44180 Eigenvalues --- 0.44687 0.50301 0.50902 0.51151 0.51315 Eigenvalues --- 0.51340 0.52554 0.53088 0.53985 0.55524 Eigenvalues --- 0.56543 0.61033 0.62672 0.64512 0.71233 Eigenvalues --- 0.78068 0.981131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.307 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.24170477 RMS(Int)= 0.00525009 Iteration 2 RMS(Cart)= 0.01488944 RMS(Int)= 0.00019730 Iteration 3 RMS(Cart)= 0.00010088 RMS(Int)= 0.00019589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.46943 0.00021 0.00000 0.00177 0.00177 3.47120 R2 3.47365 0.00062 0.00000 0.00106 0.00106 3.47471 R3 2.66856 -0.00085 0.00000 -0.00174 -0.00174 2.66682 R4 1.83180 -0.00011 0.00000 -0.00024 -0.00024 1.83156 R5 2.67994 0.00078 0.00000 0.00036 0.00036 2.68030 R6 1.83225 -0.00002 0.00000 0.00012 0.00012 1.83236 R7 2.58268 -0.00083 0.00000 -0.00313 -0.00313 2.57955 R8 1.83188 0.00208 0.00000 0.00328 0.00328 1.83517 R9 2.67795 0.00090 0.00000 0.00251 0.00239 2.68033 R10 2.72655 0.00058 0.00000 -0.00099 -0.00104 2.72551 R11 2.27316 -0.00022 0.00000 -0.00022 -0.00022 2.27294 R12 2.77834 0.00118 0.00000 0.00309 0.00309 2.78143 R13 1.92377 0.00008 0.00000 0.00045 0.00045 1.92423 R14 1.92315 0.00029 0.00000 0.00076 0.00076 1.92392 R15 2.56175 0.00217 0.00000 0.00020 0.00020 2.56195 R16 1.90369 0.00255 0.00000 0.00281 0.00281 1.90650 R17 1.90304 0.00250 0.00000 0.00275 0.00275 1.90579 R18 2.74292 0.00676 0.00000 0.00291 0.00291 2.74583 R19 2.61287 0.00762 0.00000 0.00891 0.00892 2.62179 R20 2.61486 0.00204 0.00000 0.00379 0.00380 2.61867 R21 2.61643 -0.00109 0.00000 0.00044 0.00043 2.61686 R22 2.47670 -0.00302 0.00000 -0.00473 -0.00473 2.47197 R23 2.54238 -0.00167 0.00000 -0.00052 -0.00051 2.54187 R24 2.53448 -0.00220 0.00000 -0.00169 -0.00168 2.53280 R25 2.53444 0.00023 0.00000 0.00126 0.00126 2.53570 R26 2.53043 -0.00001 0.00000 -0.00110 -0.00109 2.52934 R27 2.89586 -0.00008 0.00000 -0.00021 -0.00021 2.89565 R28 2.90652 0.00004 0.00000 0.00089 0.00089 2.90740 R29 2.09738 0.00023 0.00000 0.00035 0.00035 2.09774 R30 2.89407 -0.00036 0.00000 -0.00072 -0.00072 2.89335 R31 2.07466 0.00017 0.00000 0.00046 0.00046 2.07512 R32 2.06555 0.00026 0.00000 0.00071 0.00071 2.06626 R33 2.07585 -0.00002 0.00000 0.00011 0.00011 2.07596 R34 2.06677 -0.00008 0.00000 -0.00040 -0.00040 2.06637 R35 2.89120 -0.00073 0.00000 -0.00152 -0.00152 2.88969 R36 2.07412 0.00032 0.00000 0.00029 0.00029 2.07441 R37 2.06765 -0.00138 0.00000 -0.00013 -0.00013 2.06752 R38 2.93099 -0.00018 0.00000 -0.00827 -0.00829 2.92269 R39 2.06842 0.00094 0.00000 0.00286 0.00286 2.07128 R40 2.93127 -0.00289 0.00000 -0.00705 -0.00695 2.92431 R41 2.07508 0.00000 0.00000 0.00025 0.00025 2.07533 R42 2.88713 0.00055 0.00000 0.00345 0.00354 2.89067 R43 2.07180 -0.00023 0.00000 -0.00116 -0.00116 2.07064 R44 2.07601 0.00036 0.00000 0.00092 0.00092 2.07693 R45 2.66474 0.00033 0.00000 0.00053 0.00052 2.66527 R46 2.64047 0.00205 0.00000 0.00166 0.00164 2.64211 R47 2.04138 0.00182 0.00000 0.00377 0.00377 2.04515 R48 2.04917 0.00220 0.00000 0.00498 0.00498 2.05415 A1 1.71736 0.00039 0.00000 0.00295 0.00295 1.72031 A2 1.86910 0.00117 0.00000 0.00570 0.00570 1.87480 A3 1.89058 -0.00122 0.00000 -0.00611 -0.00611 1.88447 A4 1.92817 -0.00045 0.00000 -0.00226 -0.00226 1.92591 A5 1.93707 0.00091 0.00000 -0.00450 -0.00622 1.93085 A6 1.91559 -0.00034 0.00000 -0.00312 -0.00313 1.91246 A7 1.95270 -0.00010 0.00000 -0.00219 -0.00219 1.95051 A8 1.86744 0.00009 0.00000 -0.00122 -0.00123 1.86621 A9 2.04533 -0.00016 0.00000 0.01000 0.00911 2.05444 A10 2.06285 0.00028 0.00000 0.01206 0.01118 2.07403 A11 2.06153 0.00006 0.00000 0.01299 0.01201 2.07355 A12 2.22126 0.01648 0.00000 0.03280 0.03282 2.25409 A13 2.21066 -0.01324 0.00000 -0.02867 -0.02869 2.18197 A14 1.84367 -0.00314 0.00000 -0.00337 -0.00338 1.84029 A15 1.80937 0.00058 0.00000 -0.00040 -0.00045 1.80892 A16 2.06906 -0.00160 0.00000 -0.00509 -0.00508 2.06399 A17 1.95341 0.00073 0.00000 -0.00199 -0.00200 1.95141 A18 1.90679 -0.00034 0.00000 -0.00159 -0.00159 1.90520 A19 1.87158 0.00017 0.00000 0.00030 0.00029 1.87187 A20 1.97474 0.00026 0.00000 0.00183 0.00183 1.97657 A21 1.94980 0.00014 0.00000 -0.00024 -0.00024 1.94956 A22 1.89337 0.00001 0.00000 0.00037 0.00037 1.89375 A23 1.86826 -0.00023 0.00000 -0.00063 -0.00063 1.86763 A24 1.91388 0.00078 0.00000 -0.00015 -0.00015 1.91373 A25 1.90617 -0.00037 0.00000 -0.00123 -0.00123 1.90494 A26 1.89869 -0.00022 0.00000 0.00128 0.00128 1.89996 A27 1.93235 -0.00018 0.00000 0.00017 0.00017 1.93252 A28 1.91660 -0.00013 0.00000 0.00039 0.00039 1.91699 A29 1.89572 0.00010 0.00000 -0.00044 -0.00044 1.89528 A30 1.98088 -0.00059 0.00000 -0.00202 -0.00202 1.97886 A31 1.88130 -0.00003 0.00000 -0.00095 -0.00095 1.88035 A32 1.89235 0.00018 0.00000 -0.00003 -0.00003 1.89231 A33 1.90875 0.00036 0.00000 0.00256 0.00256 1.91131 A34 1.92134 0.00018 0.00000 0.00049 0.00049 1.92183 A35 1.87600 -0.00009 0.00000 0.00000 0.00000 1.87600 A36 1.92225 0.00156 0.00000 0.00587 0.00586 1.92811 A37 1.89530 -0.00043 0.00000 -0.00020 -0.00021 1.89509 A38 1.89749 -0.00002 0.00000 0.00514 0.00515 1.90264 A39 1.89729 -0.00031 0.00000 0.00096 0.00095 1.89823 A40 1.93332 -0.00109 0.00000 -0.00513 -0.00515 1.92817 A41 1.91787 0.00032 0.00000 -0.00660 -0.00662 1.91125 A42 1.94889 0.00064 0.00000 -0.00727 -0.00704 1.94185 A43 1.85780 -0.00082 0.00000 0.00127 0.00039 1.85819 A44 1.91017 -0.00005 0.00000 0.00777 0.00799 1.91816 A45 1.97230 0.00500 0.00000 0.02077 0.02115 1.99345 A46 1.85522 -0.00400 0.00000 -0.00965 -0.00975 1.84547 A47 1.91969 -0.00084 0.00000 -0.01314 -0.01294 1.90675 A48 1.94822 0.00304 0.00000 0.00013 0.00026 1.94847 A49 1.82713 -0.00125 0.00000 0.00829 0.00773 1.83486 A50 1.86511 -0.00076 0.00000 0.00075 0.00096 1.86607 A51 1.99517 -0.00030 0.00000 -0.00277 -0.00241 1.99277 A52 1.90467 -0.00121 0.00000 -0.00262 -0.00278 1.90189 A53 1.91839 0.00047 0.00000 -0.00327 -0.00331 1.91508 A54 1.99610 -0.00092 0.00000 -0.00987 -0.00960 1.98651 A55 1.96577 -0.00033 0.00000 -0.00184 -0.00183 1.96394 A56 1.94150 -0.00009 0.00000 0.00450 0.00438 1.94588 A57 1.78123 -0.00103 0.00000 -0.01402 -0.01480 1.76643 A58 1.88153 0.00143 0.00000 0.01312 0.01323 1.89475 A59 1.88810 0.00105 0.00000 0.00819 0.00845 1.89655 A60 1.94462 -0.00006 0.00000 0.00216 0.00212 1.94674 A61 1.87397 -0.00139 0.00000 0.00117 0.00115 1.87513 A62 1.93988 0.00053 0.00000 0.00171 0.00164 1.94152 A63 1.76770 0.00168 0.00000 0.00402 0.00368 1.77138 A64 1.96246 -0.00052 0.00000 -0.00081 -0.00060 1.96185 A65 1.96715 -0.00024 0.00000 -0.00815 -0.00794 1.95921 A66 2.08720 0.00103 0.00000 0.00396 0.00393 2.09113 A67 2.00605 -0.00114 0.00000 -0.00296 -0.00299 2.00306 A68 2.18993 0.00010 0.00000 -0.00104 -0.00107 2.18886 A69 2.07434 -0.00051 0.00000 -0.00011 -0.00012 2.07422 A70 2.13524 -0.00042 0.00000 -0.00213 -0.00214 2.13310 A71 2.07322 0.00093 0.00000 0.00245 0.00244 2.07566 A72 2.24867 0.00439 0.00000 0.00397 0.00399 2.25266 A73 1.83410 -0.00120 0.00000 -0.00221 -0.00223 1.83187 A74 2.20001 -0.00319 0.00000 -0.00166 -0.00167 2.19834 A75 2.30879 -0.00196 0.00000 -0.00268 -0.00265 2.30614 A76 1.94405 0.00096 0.00000 0.00248 0.00244 1.94649 A77 2.03034 0.00100 0.00000 0.00020 0.00020 2.03054 A78 1.99306 0.00283 0.00000 0.00407 0.00398 1.99704 A79 2.10994 -0.00220 0.00000 -0.00767 -0.00774 2.10221 A80 2.17982 -0.00062 0.00000 0.00417 0.00411 2.18393 A81 2.23997 0.00212 0.00000 0.00631 0.00628 2.24626 A82 2.01623 -0.00123 0.00000 -0.00283 -0.00286 2.01337 A83 2.02697 -0.00090 0.00000 -0.00342 -0.00346 2.02352 D1 3.03599 -0.00004 0.00000 -0.00004 -0.00004 3.03595 D2 -1.12688 0.00000 0.00000 -0.00071 -0.00071 -1.12758 D3 0.93963 -0.00021 0.00000 -0.00121 -0.00121 0.93842 D4 3.07685 -0.00007 0.00000 -0.04465 -0.04466 3.03219 D5 1.00111 -0.00035 0.00000 -0.04914 -0.04915 0.95196 D6 -1.08511 -0.00046 0.00000 -0.04405 -0.04403 -1.12914 D7 1.45813 0.00103 0.00000 0.02335 0.02359 1.48171 D8 -2.80170 -0.00117 0.00000 -0.00283 -0.00310 -2.80480 D9 -0.67856 -0.00011 0.00000 0.00977 0.00980 -0.66876 D10 -0.99725 0.00016 0.00000 -0.04852 -0.04872 -1.04597 D11 -2.91805 -0.00105 0.00000 -0.05489 -0.05469 -2.97274 D12 1.20632 -0.00016 0.00000 -0.04662 -0.04662 1.15970 D13 -3.04948 -0.00013 0.00000 -0.00186 -0.00188 -3.05136 D14 0.09431 0.00050 0.00000 0.01252 0.01254 0.10685 D15 -2.25260 -0.00718 0.00000 -0.11314 -0.11309 -2.36569 D16 -0.09264 -0.00112 0.00000 -0.09101 -0.09092 -0.18356 D17 1.98132 -0.00260 0.00000 -0.10175 -0.10182 1.87950 D18 1.84397 0.00128 0.00000 0.07837 0.07823 1.92219 D19 -0.32337 0.00068 0.00000 0.07623 0.07592 -0.24745 D20 -2.35803 0.00106 0.00000 0.07572 0.07559 -2.28244 D21 1.06160 0.00007 0.00000 0.00999 0.00998 1.07158 D22 -3.10551 0.00015 0.00000 0.00896 0.00895 -3.09655 D23 -1.04957 0.00013 0.00000 0.00942 0.00942 -1.04015 D24 3.13185 -0.00010 0.00000 0.00505 0.00505 3.13690 D25 -1.03526 -0.00002 0.00000 0.00402 0.00402 -1.03123 D26 1.02068 -0.00005 0.00000 0.00448 0.00449 1.02517 D27 -0.26605 0.00038 0.00000 0.04396 0.04412 -0.22193 D28 2.90611 0.00025 0.00000 0.03580 0.03598 2.94209 D29 -2.90536 0.00001 0.00000 -0.03152 -0.03171 -2.93706 D30 0.26680 -0.00013 0.00000 -0.03968 -0.03985 0.22696 D31 1.09760 0.00340 0.00000 0.08937 0.08899 1.18659 D32 -0.99627 0.00048 0.00000 0.07836 0.07864 -0.91763 D33 -3.10348 0.00122 0.00000 0.08876 0.08880 -3.01468 D34 -1.89258 0.00270 0.00000 0.08212 0.08178 -1.81080 D35 2.29674 -0.00022 0.00000 0.07111 0.07143 2.36816 D36 0.18952 0.00052 0.00000 0.08151 0.08159 0.27111 D37 0.13368 0.00116 0.00000 -0.00200 -0.00214 0.13154 D38 -3.03741 0.00090 0.00000 0.00149 0.00132 -3.03608 D39 -3.13389 0.00061 0.00000 0.00144 0.00144 -3.13245 D40 -0.02179 0.00035 0.00000 0.00493 0.00490 -0.01689 D41 3.04936 0.00140 0.00000 -0.00722 -0.00735 3.04201 D42 -0.11963 0.00189 0.00000 0.01466 0.01452 -0.10510 D43 0.03273 -0.00086 0.00000 -0.01644 -0.01645 0.01628 D44 -3.13625 -0.00038 0.00000 0.00544 0.00542 -3.13083 D45 -3.12529 -0.00066 0.00000 -0.01335 -0.01338 -3.13867 D46 0.01260 -0.00080 0.00000 -0.01645 -0.01645 -0.00386 D47 -0.02792 0.00096 0.00000 0.02011 0.02013 -0.00779 D48 -3.14086 0.00048 0.00000 -0.00257 -0.00271 3.13962 D49 -3.10317 -0.00005 0.00000 -0.00695 -0.00695 -3.11012 D50 0.00896 0.00006 0.00000 0.00084 0.00084 0.00980 D51 -0.00253 -0.00013 0.00000 -0.00388 -0.00390 -0.00643 D52 3.13428 0.00032 0.00000 0.01078 0.01078 -3.13813 D53 3.13643 -0.00041 0.00000 -0.00592 -0.00591 3.13051 D54 0.03005 -0.00017 0.00000 -0.01011 -0.01006 0.01999 D55 -0.01607 0.00013 0.00000 0.00804 0.00804 -0.00802 D56 3.13033 -0.00032 0.00000 -0.00670 -0.00670 3.12363 D57 -3.03634 -0.00012 0.00000 -0.00978 -0.00978 -3.04612 D58 -0.91964 -0.00006 0.00000 -0.00850 -0.00850 -0.92815 D59 1.10621 -0.00008 0.00000 -0.00902 -0.00902 1.09719 D60 1.17896 -0.00020 0.00000 -0.00897 -0.00897 1.16999 D61 -2.98753 -0.00015 0.00000 -0.00770 -0.00770 -2.99523 D62 -0.96168 -0.00016 0.00000 -0.00821 -0.00821 -0.96989 D63 -0.87633 -0.00001 0.00000 -0.00829 -0.00829 -0.88462 D64 1.24036 0.00005 0.00000 -0.00701 -0.00701 1.23335 D65 -3.01697 0.00003 0.00000 -0.00753 -0.00753 -3.02450 D66 1.26614 -0.00016 0.00000 -0.00474 -0.00474 1.26140 D67 -1.87311 0.00051 0.00000 0.01061 0.01060 -1.86250 D68 -2.92829 -0.00038 0.00000 -0.00665 -0.00664 -2.93493 D69 0.21565 0.00029 0.00000 0.00870 0.00870 0.22435 D70 -0.85799 -0.00043 0.00000 -0.00673 -0.00672 -0.86471 D71 2.28596 0.00024 0.00000 0.00863 0.00862 2.29458 D72 3.07149 -0.00027 0.00000 -0.01694 -0.01694 3.05455 D73 0.97025 -0.00010 0.00000 -0.01621 -0.01621 0.95404 D74 -1.08714 -0.00031 0.00000 -0.01804 -0.01804 -1.10518 D75 0.96698 -0.00020 0.00000 -0.01542 -0.01542 0.95156 D76 -1.13426 -0.00003 0.00000 -0.01469 -0.01469 -1.14894 D77 3.09153 -0.00025 0.00000 -0.01652 -0.01652 3.07501 D78 -1.12629 -0.00013 0.00000 -0.01523 -0.01523 -1.14152 D79 3.05565 0.00004 0.00000 -0.01450 -0.01450 3.04116 D80 0.99826 -0.00018 0.00000 -0.01633 -0.01633 0.98193 D81 1.15905 -0.00023 0.00000 -0.02034 -0.02014 1.13891 D82 -3.05452 0.00016 0.00000 -0.01139 -0.01158 -3.06610 D83 -0.89853 -0.00036 0.00000 -0.01969 -0.01973 -0.91826 D84 -3.04961 -0.00003 0.00000 -0.01655 -0.01634 -3.06595 D85 -0.97999 0.00036 0.00000 -0.00761 -0.00778 -0.98778 D86 1.17600 -0.00016 0.00000 -0.01590 -0.01593 1.16006 D87 -0.94071 -0.00052 0.00000 -0.02728 -0.02707 -0.96778 D88 1.12891 -0.00013 0.00000 -0.01834 -0.01851 1.11040 D89 -2.99829 -0.00065 0.00000 -0.02663 -0.02666 -3.02494 D90 2.60072 -0.00102 0.00000 0.04791 0.04788 2.64860 D91 0.47287 0.00056 0.00000 0.06476 0.06465 0.53752 D92 -1.51346 -0.00069 0.00000 0.05694 0.05698 -1.45648 D93 -1.53712 0.00235 0.00000 0.05268 0.05273 -1.48439 D94 2.61821 0.00393 0.00000 0.06954 0.06950 2.68772 D95 0.63188 0.00268 0.00000 0.06172 0.06183 0.69371 D96 0.53301 -0.00004 0.00000 0.04493 0.04504 0.57805 D97 -1.59484 0.00154 0.00000 0.06179 0.06181 -1.53303 D98 2.70201 0.00029 0.00000 0.05397 0.05414 2.75615 D99 -1.38504 0.00097 0.00000 -0.03312 -0.03312 -1.41816 D100 0.60304 0.00024 0.00000 -0.02886 -0.02904 0.57400 D101 2.70705 0.00072 0.00000 -0.03648 -0.03651 2.67053 D102 2.76109 -0.00177 0.00000 -0.03746 -0.03743 2.72366 D103 -1.53402 -0.00251 0.00000 -0.03319 -0.03335 -1.56737 D104 0.56999 -0.00203 0.00000 -0.04081 -0.04083 0.52917 D105 0.61250 -0.00034 0.00000 -0.02945 -0.02951 0.58299 D106 2.60058 -0.00108 0.00000 -0.02519 -0.02543 2.57515 D107 -1.57860 -0.00059 0.00000 -0.03281 -0.03291 -1.61151 D108 -0.74669 0.00087 0.00000 0.00711 0.00711 -0.73958 D109 -2.78713 0.00071 0.00000 0.00243 0.00261 -2.78452 D110 1.39536 0.00042 0.00000 0.00486 0.00490 1.40026 D111 1.40186 -0.00107 0.00000 -0.01468 -0.01454 1.38732 D112 -0.63858 -0.00123 0.00000 -0.01935 -0.01904 -0.65762 D113 -2.73927 -0.00152 0.00000 -0.01693 -0.01675 -2.75602 D114 -2.89986 0.00046 0.00000 -0.00325 -0.00335 -2.90321 D115 1.34288 0.00030 0.00000 -0.00793 -0.00784 1.33504 D116 -0.75781 0.00001 0.00000 -0.00550 -0.00555 -0.76336 D117 -0.03100 -0.00006 0.00000 0.00218 0.00221 -0.02880 D118 3.11444 0.00009 0.00000 0.00540 0.00539 3.11984 D119 3.14114 -0.00017 0.00000 -0.00593 -0.00590 3.13524 D120 0.00340 -0.00002 0.00000 -0.00271 -0.00271 0.00069 D121 0.00636 0.00031 0.00000 0.00709 0.00709 0.01345 D122 -3.13829 0.00019 0.00000 0.00453 0.00454 -3.13375 D123 3.11955 0.00023 0.00000 0.01058 0.01053 3.13008 D124 -0.02511 0.00010 0.00000 0.00801 0.00798 -0.01713 Item Value Threshold Converged? Maximum Force 0.016481 0.002500 NO RMS Force 0.001913 0.001667 NO Maximum Displacement 0.923001 0.010000 NO RMS Displacement 0.250512 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.178293 0.000000 3 O 5.177799 2.674087 0.000000 4 O 6.066905 10.731982 10.503796 0.000000 5 O 3.184906 3.599160 3.016100 8.784948 0.000000 6 O 4.654344 9.131360 9.128328 2.223196 7.039464 7 N 5.190783 11.027165 10.249244 2.989599 8.271036 8 N 7.702215 7.272818 8.898399 9.862527 6.572751 9 N 4.938747 3.238112 4.337857 9.557302 2.370157 10 N 6.552349 5.128568 6.497355 10.557090 4.379153 11 N 6.167523 6.275010 7.775578 7.895176 5.564186 12 N 4.447563 4.214596 5.434738 7.576334 3.472497 13 C 4.173576 9.746767 9.052555 2.447453 7.228106 14 C 1.836877 7.253453 6.507672 4.288508 4.774390 15 C 2.758578 8.632514 7.834110 3.766128 5.843015 16 C 1.838737 4.572475 3.783004 6.781492 2.458673 17 C 4.440194 2.479201 2.910363 9.605478 1.418372 18 C 2.772384 3.655263 2.453189 8.289787 1.442278 19 C 4.779254 1.411219 2.377377 9.473549 2.376431 20 C 4.205256 2.446509 1.418355 9.211645 2.374850 21 C 4.822655 9.735050 9.455201 1.365039 7.553689 22 C 6.516481 6.128150 7.679921 8.982742 5.386127 23 C 4.890356 3.989067 5.298518 8.672873 3.150053 24 C 5.944585 5.037577 6.495862 9.381669 4.253067 25 C 5.981615 4.135844 5.287241 10.593914 3.373403 26 C 5.190362 5.412356 6.759077 7.193935 4.720538 27 H 6.631904 0.969221 3.631190 10.838540 4.095987 28 H 5.100718 3.626282 0.969645 10.493057 3.414900 29 H 6.279466 11.164219 10.730547 0.971129 9.154938 30 H 5.212710 11.245984 10.234016 3.890480 8.348423 31 H 6.105333 11.810074 11.083879 2.702386 9.186295 32 H 8.135003 8.095749 9.709321 9.654037 7.330440 33 H 8.070026 7.492572 9.059188 10.625741 6.712834 34 H 4.413889 9.800130 8.965946 2.623974 7.483705 35 H 2.429607 7.428805 6.485524 4.389634 5.242513 36 H 2.422429 6.971356 6.634884 3.971455 4.836410 37 H 2.884633 9.016381 7.911543 4.571788 6.023198 38 H 2.970920 8.692530 8.095352 4.051893 5.769476 39 H 2.423277 4.940706 3.930285 6.665958 3.388852 40 H 2.426675 4.340683 4.228908 6.521848 2.694646 41 H 5.248235 2.576744 2.825557 10.647894 2.066792 42 H 2.875866 4.417773 2.545655 8.662002 2.051366 43 H 4.613926 2.079703 3.309602 8.695530 2.808042 44 H 4.457734 2.909770 2.085476 8.897286 3.313765 45 H 6.485402 4.287355 5.200962 11.463027 3.631475 46 H 5.270315 5.941458 7.184283 6.403877 5.320479 6 7 8 9 10 6 O 0.000000 7 N 3.296796 0.000000 8 N 7.709017 10.272732 0.000000 9 N 7.561913 9.484352 4.630500 0.000000 10 N 8.393228 10.464519 3.064667 2.265028 0.000000 11 N 5.819639 8.653948 2.325243 4.046311 3.714644 12 N 5.617371 8.102164 4.172238 2.464134 3.591063 13 C 2.440983 1.471870 9.528440 8.438410 9.601137 14 C 3.185767 3.831214 8.199617 6.170823 7.665531 15 C 2.849273 2.448430 8.671714 7.180416 8.392440 16 C 5.390418 6.591970 7.486636 4.118127 6.117457 17 C 7.786433 9.403402 6.056436 1.453029 3.643493 18 C 6.814101 7.894893 7.613266 3.504869 5.662440 19 C 7.847230 9.639673 6.750450 2.519311 4.710665 20 C 7.811276 9.165940 7.996607 3.679031 5.941121 21 C 1.202789 2.424162 8.865478 8.370248 9.367299 22 C 6.831065 9.418036 1.355724 3.529405 2.554856 23 C 6.620094 8.882823 3.652562 1.387393 2.300704 24 C 7.231014 9.554136 2.421992 2.209309 1.384784 25 C 8.506963 10.376380 4.277143 1.385740 1.308109 26 C 5.192675 8.010988 3.541582 3.569930 4.027086 27 H 9.171439 11.304714 6.693189 3.150038 4.755866 28 H 9.251465 10.076559 9.643704 5.096140 7.259949 29 H 3.017302 2.790538 10.710037 10.124475 11.240599 30 H 4.190385 1.018257 10.867676 9.763041 10.822690 31 H 3.640052 1.018093 10.948807 10.346228 11.311082 32 H 7.554209 10.203804 1.008878 5.506820 4.055924 33 H 8.437799 10.817859 1.008502 4.723689 2.781184 34 H 3.165525 2.165309 10.278040 8.846927 10.205152 35 H 3.793089 4.112239 9.115979 6.803578 8.477876 36 H 2.578761 4.204798 7.496596 5.844495 7.245614 37 H 3.908310 2.608990 9.408354 7.613999 8.879221 38 H 2.665740 2.695839 7.915850 6.857504 7.808890 39 H 5.599255 6.634054 8.428247 5.064318 7.130465 40 H 4.968180 6.711746 6.651902 3.684295 5.574326 41 H 8.829613 10.303339 6.599800 2.043681 3.849251 42 H 7.319126 7.948940 8.509317 4.355289 6.429961 43 H 7.070356 9.130117 6.254008 2.631635 4.689928 44 H 7.698104 9.092298 8.562300 4.518500 6.768390 45 H 9.403510 11.071934 5.188196 2.147437 2.124071 46 H 4.545799 7.562647 4.379789 4.491436 5.113330 11 12 13 14 15 11 N 0.000000 12 N 2.414802 0.000000 13 C 7.721559 6.946608 0.000000 14 C 6.354096 4.951833 2.560127 0.000000 15 C 6.992612 5.993097 1.532312 1.531094 0.000000 16 C 5.792382 3.608052 5.343321 2.785911 4.182495 17 C 5.213604 3.154804 8.295539 5.839566 6.989513 18 C 6.252964 3.946741 6.736635 4.187151 5.454547 19 C 5.535912 3.250871 8.382822 5.879947 7.235018 20 C 6.630214 4.230758 7.907356 5.356976 6.753522 21 C 6.960661 6.529579 1.538532 3.128651 2.541363 22 C 1.345099 2.817514 8.552303 7.033154 7.649489 23 C 2.682448 1.341833 7.829517 5.767783 6.716092 24 C 2.373549 2.440990 8.631561 6.791744 7.544116 25 C 4.431057 3.524621 9.444817 7.290383 8.147615 26 C 1.340299 1.338471 6.927119 5.333010 6.176688 27 H 5.774341 3.954541 10.020935 7.601098 8.955554 28 H 8.458124 6.089733 8.917918 6.427535 7.709779 29 H 8.733100 8.241776 2.400135 4.474634 3.877852 30 H 9.306961 8.586949 2.051238 4.054574 2.655096 31 H 9.277012 8.827263 2.076962 4.615859 3.355447 32 H 2.500480 4.708535 9.524821 8.437770 8.800994 33 H 3.226801 4.764404 10.128591 8.740386 9.177832 34 H 8.355154 7.357827 1.110075 2.723897 2.158683 35 H 7.177666 5.605704 2.783127 1.098105 2.177166 36 H 5.510717 4.255650 2.851832 1.093416 2.162394 37 H 7.851767 6.724553 2.140187 2.162064 1.098550 38 H 6.401529 5.692407 2.145373 2.165953 1.093475 39 H 6.600273 4.409722 5.313990 2.872513 4.350846 40 H 4.820570 2.645700 5.412886 2.976233 4.371464 41 H 6.061101 4.163292 9.240721 6.774943 7.882822 42 H 7.236939 4.991412 6.884802 4.420257 5.559357 43 H 4.766764 2.453285 7.828106 5.422918 6.799130 44 H 6.974040 4.572519 7.757215 5.280793 6.761782 45 H 5.509309 4.512941 10.169207 7.951358 8.804731 46 H 2.055698 2.060559 6.426112 5.044584 5.886958 16 17 18 19 20 16 C 0.000000 17 C 3.370584 0.000000 18 C 1.529156 2.352327 0.000000 19 C 3.212775 1.546623 2.382831 0.000000 20 C 2.582888 2.377341 1.547479 1.529676 0.000000 21 C 5.682110 8.425650 7.152815 8.425755 8.183120 22 C 6.174577 4.895487 6.337235 5.500816 6.708416 23 C 4.170072 2.565472 4.061889 3.175551 4.345711 24 C 5.472297 3.636920 5.341280 4.430941 5.664661 25 C 5.392116 2.518410 4.681725 3.725282 4.878655 26 C 4.611284 4.456628 5.182841 4.550249 5.520711 27 H 5.058170 2.834486 4.315887 1.936440 3.248117 28 H 3.866155 3.645971 2.610865 3.220080 1.949526 29 H 7.052503 10.055335 8.553654 9.894480 9.490672 30 H 6.723169 9.569947 7.930332 9.850050 9.250704 31 H 7.401324 10.282837 8.758276 10.440440 9.969080 32 H 8.015222 6.901027 8.296855 7.525611 8.729943 33 H 7.912605 6.169553 7.880169 7.029241 8.282731 34 H 5.374859 8.552152 6.787520 8.473668 7.850118 35 H 2.978202 6.291246 4.374612 6.115069 5.382221 36 H 2.867924 5.693306 4.349864 5.635048 5.353409 37 H 4.501646 7.291031 5.600768 7.617160 6.976758 38 H 4.475556 6.865637 5.651145 7.290774 7.004333 39 H 1.097731 4.200942 2.150131 3.715377 2.790671 40 H 1.094083 3.254946 2.169293 2.995450 2.870221 41 H 4.263616 1.096075 3.002965 2.170519 2.840513 42 H 2.153195 3.130893 1.098217 3.297321 2.178989 43 H 3.007664 2.161385 2.726191 1.095737 2.147867 44 H 2.693199 3.353091 2.213411 2.195739 1.099066 45 H 5.908614 2.782061 4.960147 4.061869 5.084836 46 H 4.695261 5.184674 5.527758 5.050539 5.852793 21 22 23 24 25 21 C 0.000000 22 C 7.949479 0.000000 23 C 7.540928 2.386209 0.000000 24 C 8.251353 1.410399 1.398145 0.000000 25 C 9.373313 3.512280 2.206550 2.117392 0.000000 26 C 6.244707 2.304944 2.219552 2.662411 4.356305 27 H 9.867781 5.608063 3.699915 4.609065 3.942885 28 H 9.460969 8.409862 6.025428 7.244863 6.046067 29 H 1.930870 9.790889 9.327463 10.105223 11.195434 30 H 3.323483 9.987368 9.291868 10.004167 10.643048 31 H 2.634518 10.120879 9.680372 10.343177 11.261929 32 H 8.739877 2.031714 4.414730 3.309181 5.248657 33 H 9.569868 2.042988 3.995464 2.622775 4.080432 34 H 2.144396 9.224864 8.307042 9.232232 9.946381 35 H 3.474585 7.901912 6.484640 7.611878 8.003877 36 H 2.838370 6.325160 5.233349 6.230996 6.991468 37 H 3.468599 8.393353 7.321603 8.161967 8.536008 38 H 2.725688 6.992466 6.311784 6.972041 7.695860 39 H 5.710129 7.096807 5.107282 6.448038 6.377320 40 H 5.450493 5.317204 3.435149 4.749215 5.008860 41 H 9.448536 5.562087 3.379307 4.203435 2.563867 42 H 7.519051 7.271388 5.029908 6.237567 5.387364 43 H 7.705772 4.950081 2.767298 4.098446 3.953131 44 H 7.987352 7.236869 4.960613 6.331536 5.792818 45 H 10.214618 4.545385 3.234271 3.173787 1.082246 46 H 5.585327 3.265389 3.207804 3.749040 5.391806 26 27 28 29 30 26 C 0.000000 27 H 5.020038 0.000000 28 H 7.399608 4.582957 0.000000 29 H 7.967896 11.340928 10.634401 0.000000 30 H 8.626813 11.599949 9.974993 3.540181 0.000000 31 H 8.647819 12.063948 10.907805 2.325117 1.636151 32 H 3.831901 7.503683 10.431873 10.540923 10.864298 33 H 4.340687 6.939720 9.807324 11.449512 11.353405 34 H 7.436361 10.131035 8.757081 2.261012 2.457295 35 H 6.059610 7.848166 6.297058 4.389762 4.232056 36 H 4.466844 7.192939 6.699943 4.362557 4.653091 37 H 7.040941 9.431556 7.670982 4.500667 2.375250 38 H 5.755433 8.938981 8.065115 4.352480 3.034389 39 H 5.344123 5.487449 3.852058 6.827119 6.729324 40 H 3.584618 4.629724 4.522214 6.926126 7.000262 41 H 5.428273 3.013586 3.576001 11.073228 10.406866 42 H 6.201276 5.181397 2.315136 8.821904 7.843104 43 H 3.673661 2.199280 4.055104 9.171993 9.439751 44 H 5.759797 3.633942 2.370918 9.132204 9.203401 45 H 5.419471 4.216977 5.932061 12.019678 11.259960 46 H 1.087009 5.583936 7.760272 7.198355 8.250374 31 32 33 34 35 31 H 0.000000 32 H 10.812276 0.000000 33 H 11.539933 1.736494 0.000000 34 H 2.483074 10.314395 10.901844 0.000000 35 H 4.772672 9.370414 9.679421 2.486086 0.000000 36 H 4.885837 7.677446 8.125114 3.109283 1.779605 37 H 3.561809 9.594793 9.833264 2.529583 2.546482 38 H 3.633065 8.004988 8.388756 3.054058 3.079585 39 H 7.363109 8.920300 8.905704 5.118633 2.644063 40 H 7.472792 7.138804 7.165047 5.538468 3.327191 41 H 11.209682 7.511586 6.566061 9.488840 7.196558 42 H 8.836361 9.200542 8.712292 6.875316 4.499177 43 H 9.876549 6.936337 6.675826 7.935726 5.687857 44 H 9.821336 9.226303 8.949167 7.568103 5.116799 45 H 11.990583 6.176908 4.849810 10.642032 8.620107 46 H 8.105812 4.479328 5.256728 6.875844 5.687054 36 37 38 39 40 36 H 0.000000 37 H 3.065582 0.000000 38 H 2.475666 1.767599 0.000000 39 H 3.035078 4.626775 4.878216 0.000000 40 H 2.641490 4.920618 4.518771 1.790003 0.000000 41 H 6.713555 8.088083 7.754001 5.030240 4.290713 42 H 4.829015 5.489386 5.841217 2.512176 3.064563 43 H 5.000714 7.321839 6.839508 3.493438 2.446912 44 H 5.231727 7.034223 7.144965 2.487430 2.933554 45 H 7.762970 9.085513 8.386023 6.864050 5.687644 46 H 4.054494 6.842235 5.559343 5.255673 3.628279 41 42 43 44 45 41 H 0.000000 42 H 3.510480 0.000000 43 H 3.038883 3.782317 0.000000 44 H 3.893611 2.765603 2.420888 0.000000 45 H 2.378116 5.505073 4.537843 6.085170 0.000000 46 H 6.215055 6.533673 4.058123 5.900423 6.439295 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.518971 -1.604164 -1.081955 2 8 0 4.008747 -2.048510 1.641683 3 8 0 2.802917 -4.063115 0.361805 4 8 0 -6.232490 1.158532 1.555769 5 8 0 1.665384 -1.660053 -1.062335 6 8 0 -4.258395 1.712050 0.696020 7 7 0 -6.405482 0.138896 -1.249248 8 7 0 2.713785 4.798635 -0.440039 9 7 0 3.049295 0.180722 -0.501993 10 7 0 3.870814 2.111953 -1.353936 11 7 0 1.263426 3.541412 0.872441 12 7 0 1.321634 1.129569 0.976803 13 6 0 -5.375634 -0.233473 -0.265808 14 6 0 -2.972914 -1.097607 -0.080171 15 6 0 -4.074397 -0.568192 -1.002507 16 6 0 -0.359772 -1.988572 0.292615 17 6 0 2.855465 -1.256041 -0.404869 18 6 0 0.931387 -2.600656 -0.251976 19 6 0 2.757193 -1.786376 1.044659 20 6 0 1.927599 -3.055379 0.841404 21 6 0 -5.199308 0.962869 0.685378 22 6 0 2.270885 3.588959 -0.017534 23 6 0 2.313036 1.204946 0.075717 24 6 0 2.848336 2.380461 -0.459470 25 6 0 3.948926 0.806182 -1.350366 26 6 0 0.859391 2.340696 1.309977 27 1 0 4.333199 -1.214355 2.013576 28 1 0 2.264234 -4.820278 0.084794 29 1 0 -6.874926 0.433649 1.485683 30 1 0 -6.581554 -0.646547 -1.872887 31 1 0 -7.290961 0.365667 -0.800901 32 1 0 2.148792 5.606353 -0.225077 33 1 0 3.338032 4.838863 -1.231098 34 1 0 -5.661191 -1.105574 0.358822 35 1 0 -3.330817 -1.960487 0.497044 36 1 0 -2.665453 -0.314393 0.618114 37 1 0 -4.306948 -1.322346 -1.766696 38 1 0 -3.730306 0.330501 -1.521774 39 1 0 -0.839511 -2.714242 0.962142 40 1 0 -0.144206 -1.068979 0.844792 41 1 0 3.724975 -1.707244 -0.896549 42 1 0 0.678106 -3.450817 -0.899397 43 1 0 2.170827 -1.075270 1.637232 44 1 0 1.421111 -3.373683 1.763412 45 1 0 4.644639 0.222318 -1.938875 46 1 0 0.040720 2.357036 2.024889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2271159 0.1057560 0.0801491 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2562.9406987221 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31871361 A.U. after 15 cycles Convg = 0.4552D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001985392 RMS 0.000436653 Step number 16 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.60D-01 RLast= 4.06D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00195 0.00234 0.00269 0.00286 0.00302 Eigenvalues --- 0.00350 0.00611 0.00721 0.00783 0.01287 Eigenvalues --- 0.01327 0.01361 0.01856 0.02084 0.02147 Eigenvalues --- 0.02182 0.02223 0.02311 0.02325 0.02366 Eigenvalues --- 0.02402 0.02721 0.02938 0.03105 0.03212 Eigenvalues --- 0.03527 0.03738 0.03841 0.04107 0.04120 Eigenvalues --- 0.04285 0.04751 0.04880 0.04940 0.05064 Eigenvalues --- 0.05237 0.05300 0.05497 0.05520 0.05661 Eigenvalues --- 0.05718 0.05798 0.05979 0.06726 0.06875 Eigenvalues --- 0.07086 0.07651 0.08363 0.08472 0.10342 Eigenvalues --- 0.11072 0.11108 0.12270 0.12835 0.13649 Eigenvalues --- 0.13935 0.15570 0.15963 0.15991 0.16000 Eigenvalues --- 0.16001 0.16021 0.16022 0.16103 0.16196 Eigenvalues --- 0.16344 0.17382 0.17597 0.18167 0.19975 Eigenvalues --- 0.21505 0.22004 0.22133 0.22502 0.23653 Eigenvalues --- 0.23871 0.24410 0.24710 0.24985 0.25008 Eigenvalues --- 0.25221 0.25264 0.25581 0.25617 0.25690 Eigenvalues --- 0.26478 0.27120 0.27527 0.27800 0.28342 Eigenvalues --- 0.28427 0.33138 0.33936 0.34062 0.34247 Eigenvalues --- 0.34304 0.34338 0.34372 0.34551 0.34588 Eigenvalues --- 0.34606 0.34814 0.34927 0.35271 0.36071 Eigenvalues --- 0.39352 0.39779 0.39995 0.41311 0.41585 Eigenvalues --- 0.43049 0.43907 0.43971 0.44051 0.44229 Eigenvalues --- 0.45403 0.50298 0.50851 0.51165 0.51319 Eigenvalues --- 0.51340 0.52191 0.53062 0.54209 0.55668 Eigenvalues --- 0.56826 0.61035 0.62828 0.64454 0.71280 Eigenvalues --- 0.78537 0.981251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.00315 -0.00315 Cosine: 1.000 > 0.500 Length: 1.000 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.09028836 RMS(Int)= 0.00166091 Iteration 2 RMS(Cart)= 0.00377403 RMS(Int)= 0.00002225 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00002217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002217 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47120 0.00013 0.00001 0.00051 0.00051 3.47171 R2 3.47471 -0.00002 0.00000 0.00003 0.00004 3.47474 R3 2.66682 -0.00050 -0.00001 -0.00178 -0.00178 2.66503 R4 1.83156 -0.00006 -0.00000 0.00007 0.00007 1.83163 R5 2.68030 0.00067 0.00000 0.00190 0.00190 2.68220 R6 1.83236 0.00007 0.00000 0.00004 0.00004 1.83240 R7 2.57955 0.00026 -0.00001 0.00120 0.00119 2.58074 R8 1.83517 0.00044 0.00001 -0.00019 -0.00018 1.83498 R9 2.68033 -0.00115 0.00001 0.00107 0.00108 2.68141 R10 2.72551 -0.00112 -0.00000 -0.00096 -0.00096 2.72455 R11 2.27294 -0.00017 -0.00000 -0.00035 -0.00035 2.27260 R12 2.78143 0.00028 0.00001 -0.00004 -0.00003 2.78140 R13 1.92423 0.00003 0.00000 -0.00002 -0.00002 1.92421 R14 1.92392 0.00003 0.00000 -0.00004 -0.00004 1.92388 R15 2.56195 0.00082 0.00000 -0.00047 -0.00047 2.56147 R16 1.90650 0.00063 0.00001 -0.00015 -0.00014 1.90636 R17 1.90579 0.00062 0.00001 -0.00016 -0.00015 1.90564 R18 2.74583 -0.00115 0.00001 -0.00359 -0.00358 2.74224 R19 2.62179 -0.00026 0.00003 -0.00087 -0.00084 2.62095 R20 2.61867 0.00050 0.00001 0.00025 0.00026 2.61893 R21 2.61686 0.00061 0.00000 0.00034 0.00034 2.61720 R22 2.47197 -0.00009 -0.00001 0.00031 0.00029 2.47226 R23 2.54187 0.00007 -0.00000 0.00056 0.00056 2.54243 R24 2.53280 0.00035 -0.00001 0.00046 0.00046 2.53326 R25 2.53570 0.00009 0.00000 0.00048 0.00048 2.53618 R26 2.52934 -0.00036 -0.00000 -0.00018 -0.00019 2.52916 R27 2.89565 0.00021 -0.00000 0.00044 0.00044 2.89609 R28 2.90740 0.00008 0.00000 -0.00050 -0.00050 2.90691 R29 2.09774 0.00008 0.00000 0.00009 0.00009 2.09783 R30 2.89335 0.00003 -0.00000 0.00031 0.00031 2.89366 R31 2.07512 0.00005 0.00000 -0.00001 -0.00001 2.07511 R32 2.06626 -0.00005 0.00000 -0.00003 -0.00003 2.06622 R33 2.07596 -0.00007 0.00000 -0.00013 -0.00013 2.07583 R34 2.06637 0.00004 -0.00000 0.00002 0.00002 2.06639 R35 2.88969 0.00036 -0.00000 0.00083 0.00083 2.89051 R36 2.07441 -0.00018 0.00000 -0.00053 -0.00053 2.07388 R37 2.06752 0.00063 -0.00000 0.00133 0.00133 2.06885 R38 2.92269 -0.00086 -0.00003 -0.00131 -0.00135 2.92135 R39 2.07128 0.00027 0.00001 0.00005 0.00006 2.07134 R40 2.92431 -0.00054 -0.00002 -0.00053 -0.00054 2.92377 R41 2.07533 0.00007 0.00000 -0.00007 -0.00007 2.07526 R42 2.89067 -0.00069 0.00001 -0.00226 -0.00225 2.88842 R43 2.07064 -0.00000 -0.00000 -0.00059 -0.00060 2.07004 R44 2.07693 0.00018 0.00000 -0.00005 -0.00004 2.07689 R45 2.66527 -0.00010 0.00000 -0.00010 -0.00010 2.66516 R46 2.64211 -0.00009 0.00001 -0.00040 -0.00039 2.64172 R47 2.04515 0.00045 0.00001 0.00007 0.00008 2.04523 R48 2.05415 0.00050 0.00002 0.00017 0.00018 2.05433 A1 1.72031 0.00074 0.00001 0.00269 0.00270 1.72301 A2 1.87480 0.00009 0.00002 -0.00190 -0.00188 1.87292 A3 1.88447 -0.00019 -0.00002 0.00055 0.00053 1.88500 A4 1.92591 0.00004 -0.00001 0.00001 0.00001 1.92592 A5 1.93085 -0.00122 -0.00002 -0.00207 -0.00221 1.92864 A6 1.91246 -0.00003 -0.00001 0.00028 0.00027 1.91273 A7 1.95051 0.00003 -0.00001 -0.00022 -0.00022 1.95029 A8 1.86621 -0.00002 -0.00000 0.00036 0.00036 1.86657 A9 2.05444 -0.00007 0.00003 0.00340 0.00332 2.05776 A10 2.07403 0.00001 0.00004 0.00326 0.00318 2.07720 A11 2.07355 0.00000 0.00004 0.00366 0.00358 2.07712 A12 2.25409 -0.00173 0.00010 -0.00387 -0.00376 2.25033 A13 2.18197 0.00128 -0.00009 0.00257 0.00248 2.18444 A14 1.84029 0.00043 -0.00001 0.00069 0.00066 1.84094 A15 1.80892 0.00001 -0.00000 0.00016 0.00014 1.80906 A16 2.06399 0.00006 -0.00002 0.00030 0.00029 2.06427 A17 1.95141 -0.00094 -0.00001 -0.00162 -0.00162 1.94979 A18 1.90520 -0.00013 -0.00001 0.00008 0.00007 1.90527 A19 1.87187 -0.00027 0.00000 -0.00141 -0.00141 1.87047 A20 1.97657 0.00016 0.00001 0.00033 0.00033 1.97691 A21 1.94956 0.00043 -0.00000 0.00099 0.00099 1.95055 A22 1.89375 -0.00017 0.00000 -0.00093 -0.00092 1.89282 A23 1.86763 0.00000 -0.00000 0.00100 0.00100 1.86863 A24 1.91373 0.00003 -0.00000 -0.00007 -0.00007 1.91366 A25 1.90494 -0.00012 -0.00000 -0.00160 -0.00161 1.90333 A26 1.89996 0.00010 0.00000 0.00178 0.00178 1.90174 A27 1.93252 -0.00008 0.00000 -0.00048 -0.00048 1.93204 A28 1.91699 0.00001 0.00000 0.00028 0.00028 1.91728 A29 1.89528 0.00007 -0.00000 0.00013 0.00013 1.89540 A30 1.97886 0.00030 -0.00001 0.00075 0.00075 1.97961 A31 1.88035 -0.00007 -0.00000 -0.00027 -0.00027 1.88009 A32 1.89231 -0.00018 -0.00000 -0.00068 -0.00069 1.89163 A33 1.91131 -0.00023 0.00001 -0.00089 -0.00088 1.91043 A34 1.92183 0.00009 0.00000 0.00097 0.00097 1.92280 A35 1.87600 0.00007 0.00000 0.00006 0.00006 1.87606 A36 1.92811 0.00036 0.00002 0.00150 0.00152 1.92963 A37 1.89509 -0.00003 -0.00000 -0.00007 -0.00007 1.89501 A38 1.90264 -0.00000 0.00002 0.00086 0.00088 1.90352 A39 1.89823 -0.00001 0.00000 0.00075 0.00075 1.89899 A40 1.92817 -0.00029 -0.00002 -0.00048 -0.00050 1.92767 A41 1.91125 -0.00003 -0.00002 -0.00260 -0.00262 1.90863 A42 1.94185 -0.00199 -0.00002 -0.01408 -0.01410 1.92775 A43 1.85819 0.00081 0.00000 -0.00493 -0.00507 1.85311 A44 1.91816 0.00067 0.00003 0.00568 0.00577 1.92393 A45 1.99345 -0.00030 0.00007 -0.00102 -0.00101 1.99244 A46 1.84547 0.00125 -0.00003 0.01243 0.01240 1.85787 A47 1.90675 -0.00042 -0.00004 0.00254 0.00249 1.90924 A48 1.94847 -0.00118 0.00000 -0.01064 -0.01063 1.93784 A49 1.83486 0.00117 0.00002 0.00287 0.00284 1.83769 A50 1.86607 -0.00013 0.00000 0.00301 0.00304 1.86911 A51 1.99277 -0.00027 -0.00001 -0.00063 -0.00063 1.99214 A52 1.90189 0.00076 -0.00001 0.00427 0.00426 1.90615 A53 1.91508 -0.00035 -0.00001 0.00129 0.00127 1.91636 A54 1.98651 -0.00006 -0.00003 0.00312 0.00312 1.98962 A55 1.96394 0.00047 -0.00001 0.00531 0.00534 1.96927 A56 1.94588 0.00008 0.00001 0.00034 0.00035 1.94623 A57 1.76643 -0.00020 -0.00005 -0.00155 -0.00169 1.76475 A58 1.89475 0.00011 0.00004 -0.00288 -0.00284 1.89192 A59 1.89655 -0.00045 0.00003 -0.00504 -0.00501 1.89154 A60 1.94674 0.00020 0.00001 0.00097 0.00099 1.94773 A61 1.87513 0.00064 0.00000 0.00204 0.00205 1.87718 A62 1.94152 -0.00012 0.00001 0.00070 0.00069 1.94221 A63 1.77138 -0.00086 0.00001 -0.00446 -0.00449 1.76689 A64 1.96185 0.00039 -0.00000 0.00154 0.00155 1.96340 A65 1.95921 -0.00029 -0.00003 -0.00117 -0.00117 1.95804 A66 2.09113 0.00005 0.00001 -0.00025 -0.00024 2.09090 A67 2.00306 -0.00021 -0.00001 -0.00037 -0.00038 2.00267 A68 2.18886 0.00016 -0.00000 0.00063 0.00063 2.18949 A69 2.07422 0.00011 -0.00000 0.00024 0.00024 2.07446 A70 2.13310 -0.00008 -0.00001 -0.00018 -0.00018 2.13292 A71 2.07566 -0.00004 0.00001 -0.00005 -0.00004 2.07561 A72 2.25266 -0.00094 0.00001 -0.00207 -0.00205 2.25061 A73 1.83187 -0.00020 -0.00001 -0.00010 -0.00011 1.83176 A74 2.19834 0.00114 -0.00001 0.00222 0.00221 2.20055 A75 2.30614 0.00045 -0.00001 0.00112 0.00111 2.30725 A76 1.94649 0.00012 0.00001 -0.00000 -0.00000 1.94649 A77 2.03054 -0.00057 0.00000 -0.00109 -0.00109 2.02944 A78 1.99704 -0.00037 0.00001 -0.00091 -0.00092 1.99612 A79 2.10221 -0.00008 -0.00002 -0.00039 -0.00041 2.10180 A80 2.18393 0.00045 0.00001 0.00126 0.00127 2.18520 A81 2.24626 0.00035 0.00002 0.00034 0.00034 2.24660 A82 2.01337 -0.00006 -0.00001 0.00039 0.00036 2.01373 A83 2.02352 -0.00029 -0.00001 -0.00063 -0.00066 2.02285 D1 3.03595 0.00021 -0.00000 0.01939 0.01939 3.05534 D2 -1.12758 0.00006 -0.00000 0.01774 0.01774 -1.10985 D3 0.93842 0.00012 -0.00000 0.01800 0.01799 0.95642 D4 3.03219 -0.00007 -0.00014 -0.06121 -0.06136 2.97083 D5 0.95196 -0.00025 -0.00015 -0.06298 -0.06313 0.88883 D6 -1.12914 -0.00019 -0.00014 -0.06030 -0.06044 -1.18958 D7 1.48171 -0.00002 0.00007 0.01130 0.01139 1.49311 D8 -2.80480 -0.00000 -0.00001 0.01495 0.01491 -2.78989 D9 -0.66876 -0.00019 0.00003 0.01250 0.01253 -0.65623 D10 -1.04597 -0.00060 -0.00015 -0.04178 -0.04196 -1.08793 D11 -2.97274 -0.00003 -0.00017 -0.03809 -0.03824 -3.01098 D12 1.15970 -0.00003 -0.00015 -0.03845 -0.03860 1.12111 D13 -3.05136 0.00019 -0.00001 0.00952 0.00951 -3.04184 D14 0.10685 0.00027 0.00004 0.00891 0.00895 0.11580 D15 -2.36569 0.00052 -0.00036 -0.01435 -0.01475 -2.38044 D16 -0.18356 -0.00056 -0.00029 -0.02790 -0.02811 -0.21167 D17 1.87950 -0.00024 -0.00032 -0.02468 -0.02501 1.85449 D18 1.92219 -0.00015 0.00025 0.01393 0.01418 1.93637 D19 -0.24745 0.00012 0.00024 0.01916 0.01940 -0.22806 D20 -2.28244 0.00002 0.00024 0.01496 0.01519 -2.26725 D21 1.07158 -0.00011 0.00003 0.00747 0.00750 1.07908 D22 -3.09655 0.00017 0.00003 0.00787 0.00790 -3.08866 D23 -1.04015 0.00009 0.00003 0.00838 0.00841 -1.03175 D24 3.13690 -0.00014 0.00002 0.00796 0.00798 -3.13831 D25 -1.03123 0.00014 0.00001 0.00836 0.00838 -1.02286 D26 1.02517 0.00006 0.00001 0.00887 0.00888 1.03405 D27 -0.22193 -0.00002 0.00014 0.01478 0.01494 -0.20699 D28 2.94209 0.00001 0.00011 0.01392 0.01405 2.95614 D29 -2.93706 0.00013 -0.00010 -0.01175 -0.01187 -2.94894 D30 0.22696 0.00016 -0.00013 -0.01261 -0.01276 0.21420 D31 1.18659 -0.00025 0.00028 0.03643 0.03672 1.22331 D32 -0.91763 0.00040 0.00025 0.05420 0.05446 -0.86317 D33 -3.01468 0.00024 0.00028 0.04314 0.04339 -2.97129 D34 -1.81080 -0.00015 0.00026 0.04278 0.04306 -1.76775 D35 2.36816 0.00050 0.00023 0.06055 0.06079 2.42896 D36 0.27111 0.00034 0.00026 0.04950 0.04973 0.32084 D37 0.13154 -0.00040 -0.00001 -0.00331 -0.00333 0.12821 D38 -3.03608 -0.00028 0.00000 -0.00144 -0.00144 -3.03753 D39 -3.13245 -0.00038 0.00000 -0.00850 -0.00850 -3.14095 D40 -0.01689 -0.00027 0.00002 -0.00662 -0.00661 -0.02350 D41 3.04201 0.00022 -0.00002 0.00665 0.00661 3.04862 D42 -0.10510 0.00002 0.00005 0.00023 0.00027 -0.10483 D43 0.01628 0.00047 -0.00005 0.01213 0.01208 0.02836 D44 -3.13083 0.00027 0.00002 0.00572 0.00574 -3.12509 D45 -3.13867 0.00010 -0.00004 0.00097 0.00092 -3.13775 D46 -0.00386 0.00026 -0.00005 0.00703 0.00699 0.00313 D47 -0.00779 -0.00045 0.00006 -0.01179 -0.01172 -0.01951 D48 3.13962 -0.00024 -0.00001 -0.00502 -0.00503 3.13459 D49 -3.11012 -0.00007 -0.00002 -0.00356 -0.00358 -3.11370 D50 0.00980 -0.00009 0.00000 -0.00273 -0.00272 0.00707 D51 -0.00643 0.00024 -0.00001 0.00596 0.00595 -0.00048 D52 -3.13813 -0.00024 0.00003 -0.00689 -0.00686 3.13820 D53 3.13051 0.00001 -0.00002 -0.00193 -0.00195 3.12857 D54 0.01999 -0.00011 -0.00003 -0.00412 -0.00415 0.01584 D55 -0.00802 -0.00012 0.00003 -0.00249 -0.00247 -0.01049 D56 3.12363 0.00035 -0.00002 0.01043 0.01040 3.13403 D57 -3.04612 0.00010 -0.00003 -0.00062 -0.00065 -3.04676 D58 -0.92815 -0.00004 -0.00003 -0.00144 -0.00147 -0.92961 D59 1.09719 -0.00009 -0.00003 -0.00186 -0.00189 1.09530 D60 1.16999 0.00026 -0.00003 0.00047 0.00044 1.17043 D61 -2.99523 0.00012 -0.00002 -0.00036 -0.00038 -2.99561 D62 -0.96989 0.00007 -0.00003 -0.00078 -0.00080 -0.97069 D63 -0.88462 0.00011 -0.00003 -0.00076 -0.00079 -0.88541 D64 1.23335 -0.00003 -0.00002 -0.00159 -0.00161 1.23174 D65 -3.02450 -0.00008 -0.00002 -0.00201 -0.00203 -3.02653 D66 1.26140 0.00007 -0.00001 0.00738 0.00737 1.26876 D67 -1.86250 0.00017 0.00003 0.00674 0.00678 -1.85573 D68 -2.93493 -0.00001 -0.00002 0.00716 0.00714 -2.92779 D69 0.22435 0.00008 0.00003 0.00652 0.00655 0.23090 D70 -0.86471 0.00003 -0.00002 0.00722 0.00720 -0.85751 D71 2.29458 0.00012 0.00003 0.00658 0.00661 2.30118 D72 3.05455 -0.00025 -0.00005 -0.03498 -0.03503 3.01952 D73 0.95404 -0.00021 -0.00005 -0.03451 -0.03456 0.91948 D74 -1.10518 -0.00020 -0.00006 -0.03463 -0.03468 -1.13987 D75 0.95156 -0.00007 -0.00005 -0.03263 -0.03268 0.91889 D76 -1.14894 -0.00002 -0.00005 -0.03216 -0.03221 -1.18115 D77 3.07501 -0.00002 -0.00005 -0.03228 -0.03233 3.04268 D78 -1.14152 -0.00011 -0.00005 -0.03266 -0.03271 -1.17423 D79 3.04116 -0.00006 -0.00005 -0.03220 -0.03224 3.00892 D80 0.98193 -0.00006 -0.00005 -0.03231 -0.03237 0.94957 D81 1.13891 -0.00035 -0.00006 -0.02836 -0.02842 1.11049 D82 -3.06610 0.00011 -0.00004 -0.03287 -0.03291 -3.09901 D83 -0.91826 0.00004 -0.00006 -0.02839 -0.02845 -0.94671 D84 -3.06595 -0.00019 -0.00005 -0.02709 -0.02713 -3.09309 D85 -0.98778 0.00027 -0.00002 -0.03160 -0.03163 -1.01941 D86 1.16006 0.00020 -0.00005 -0.02712 -0.02717 1.13289 D87 -0.96778 -0.00040 -0.00009 -0.03011 -0.03019 -0.99797 D88 1.11040 0.00006 -0.00006 -0.03462 -0.03469 1.07572 D89 -3.02494 -0.00001 -0.00008 -0.03014 -0.03022 -3.05517 D90 2.64860 0.00118 0.00015 0.03254 0.03267 2.68128 D91 0.53752 0.00077 0.00020 0.02559 0.02578 0.56330 D92 -1.45648 0.00132 0.00018 0.03299 0.03317 -1.42332 D93 -1.48439 -0.00095 0.00017 0.01035 0.01052 -1.47387 D94 2.68772 -0.00136 0.00022 0.00341 0.00362 2.69134 D95 0.69371 -0.00081 0.00019 0.01081 0.01101 0.70472 D96 0.57805 0.00015 0.00014 0.02723 0.02738 0.60543 D97 -1.53303 -0.00026 0.00019 0.02029 0.02049 -1.51255 D98 2.75615 0.00029 0.00017 0.02769 0.02787 2.78402 D99 -1.41816 -0.00015 -0.00010 -0.00311 -0.00322 -1.42138 D100 0.57400 0.00022 -0.00009 -0.00272 -0.00284 0.57116 D101 2.67053 -0.00045 -0.00012 -0.00602 -0.00615 2.66438 D102 2.72366 0.00067 -0.00012 0.00858 0.00847 2.73213 D103 -1.56737 0.00104 -0.00011 0.00897 0.00886 -1.55851 D104 0.52917 0.00037 -0.00013 0.00568 0.00555 0.53471 D105 0.58299 0.00014 -0.00009 0.00247 0.00237 0.58536 D106 2.57515 0.00051 -0.00008 0.00286 0.00276 2.57791 D107 -1.61151 -0.00016 -0.00010 -0.00044 -0.00055 -1.61206 D108 -0.73958 0.00003 0.00002 -0.01855 -0.01853 -0.75811 D109 -2.78452 -0.00004 0.00001 -0.01839 -0.01838 -2.80290 D110 1.40026 0.00014 0.00002 -0.01702 -0.01700 1.38326 D111 1.38732 0.00007 -0.00005 -0.01318 -0.01322 1.37409 D112 -0.65762 -0.00000 -0.00006 -0.01302 -0.01307 -0.67069 D113 -2.75602 0.00018 -0.00005 -0.01165 -0.01170 -2.76772 D114 -2.90321 -0.00006 -0.00001 -0.01897 -0.01898 -2.92219 D115 1.33504 -0.00014 -0.00002 -0.01881 -0.01883 1.31621 D116 -0.76336 0.00004 -0.00002 -0.01744 -0.01746 -0.78082 D117 -0.02880 0.00003 0.00001 0.00433 0.00434 -0.02446 D118 3.11984 -0.00014 0.00002 -0.00198 -0.00196 3.11788 D119 3.13524 0.00006 -0.00002 0.00346 0.00345 3.13869 D120 0.00069 -0.00011 -0.00001 -0.00284 -0.00285 -0.00216 D121 0.01345 0.00001 0.00002 -0.00005 -0.00003 0.01342 D122 -3.13375 0.00015 0.00001 0.00498 0.00499 -3.12876 D123 3.13008 0.00008 0.00003 0.00167 0.00170 3.13178 D124 -0.01713 0.00022 0.00003 0.00670 0.00672 -0.01040 Item Value Threshold Converged? Maximum Force 0.001985 0.002500 YES RMS Force 0.000437 0.001667 YES Maximum Displacement 0.442613 0.010000 NO RMS Displacement 0.091407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.155348 0.000000 3 O 5.189111 2.689839 0.000000 4 O 6.076048 10.799000 10.503642 0.000000 5 O 3.157125 3.603750 3.021793 8.856336 0.000000 6 O 4.688858 9.224030 9.192278 2.223447 7.166838 7 N 5.188140 11.038672 10.233281 2.992024 8.277431 8 N 7.639966 7.234949 8.881881 10.201648 6.558979 9 N 4.893699 3.231881 4.326996 9.737196 2.357569 10 N 6.468498 5.140525 6.490881 10.779621 4.353964 11 N 6.153176 6.195393 7.749539 8.267569 5.564239 12 N 4.460177 4.124222 5.405718 7.852794 3.481347 13 C 4.172329 9.764725 9.036669 2.447444 7.242086 14 C 1.837150 7.253036 6.504142 4.287668 4.776046 15 C 2.758866 8.632442 7.832727 3.766466 5.845235 16 C 1.838756 4.560022 3.785985 6.799873 2.449728 17 C 4.415834 2.480323 2.900502 9.723575 1.418941 18 C 2.774188 3.655684 2.454584 8.310522 1.441769 19 C 4.753435 1.410275 2.378974 9.549934 2.371792 20 C 4.207136 2.449070 1.419360 9.229320 2.376794 21 C 4.838639 9.797380 9.474733 1.365669 7.629941 22 C 6.469407 6.078533 7.660798 9.308373 5.376842 23 C 4.860058 3.940901 5.279960 8.914072 3.146232 24 C 5.885306 5.010538 6.481513 9.645606 4.238443 25 C 5.898468 4.169903 5.284327 10.769011 3.343034 26 C 5.203091 5.316415 6.729005 7.544354 4.727466 27 H 6.590148 0.969259 3.645876 10.920393 4.095399 28 H 5.144756 3.635428 0.969666 10.463948 3.446520 29 H 6.274189 11.202778 10.694060 0.971032 9.187698 30 H 5.204401 11.236540 10.200242 3.889654 8.322238 31 H 6.102581 11.829524 11.061941 2.701438 9.197561 32 H 8.087398 8.045501 9.692575 10.030911 7.324526 33 H 7.995167 7.473578 9.049097 10.938030 6.697740 34 H 4.400348 9.804667 8.915610 2.621931 7.466574 35 H 2.428587 7.418267 6.451771 4.359534 5.216963 36 H 2.424062 6.994402 6.652434 3.993932 4.879239 37 H 2.866699 8.984302 7.883102 4.571724 5.972344 38 H 2.990595 8.710892 8.133783 4.054047 5.815485 39 H 2.423039 4.949411 3.943858 6.614850 3.383279 40 H 2.427873 4.305748 4.217224 6.609571 2.696118 41 H 5.225348 2.589491 2.801455 10.754326 2.071383 42 H 2.896195 4.424792 2.549023 8.640674 2.053143 43 H 4.560364 2.078876 3.310141 8.779504 2.784128 44 H 4.467886 2.904411 2.086813 8.888628 3.314632 45 H 6.387944 4.357167 5.205210 11.601139 3.592557 46 H 5.320201 5.824504 7.149381 6.806912 5.336082 6 7 8 9 10 6 O 0.000000 7 N 3.292731 0.000000 8 N 8.012268 10.409170 0.000000 9 N 7.771768 9.541636 4.629464 0.000000 10 N 8.631914 10.512827 3.065519 2.264605 0.000000 11 N 6.153322 8.855379 2.325450 4.044613 3.715331 12 N 5.889684 8.265204 4.173027 2.462753 3.591969 13 C 2.440973 1.471854 9.682220 8.511573 9.671937 14 C 3.192527 3.831976 8.245845 6.198437 7.672471 15 C 2.851736 2.448671 8.722871 7.206150 8.392909 16 C 5.438485 6.594945 7.472273 4.111542 6.093135 17 C 7.949065 9.436711 6.052781 1.451133 3.642525 18 C 6.889633 7.888245 7.604266 3.498700 5.645204 19 C 7.951933 9.655279 6.729721 2.516310 4.714949 20 C 7.874987 9.161700 7.982606 3.674870 5.937621 21 C 1.202606 2.422680 9.135492 8.530405 9.550891 22 C 7.134044 9.562783 1.355474 3.528293 2.555600 23 C 6.871674 8.991600 3.651413 1.386949 2.300679 24 C 7.497043 9.652001 2.421604 2.208696 1.384963 25 C 8.714035 10.397845 4.277866 1.385879 1.308262 26 C 5.514989 8.220766 3.542075 3.568066 4.027689 27 H 9.265411 11.315359 6.647224 3.148425 4.778769 28 H 9.302270 10.060244 9.645647 5.102554 7.268955 29 H 3.017148 2.800651 11.013830 10.264091 11.417697 30 H 4.188867 1.018247 10.947840 9.775944 10.812779 31 H 3.630211 1.018073 11.132545 10.423700 11.391001 32 H 7.876598 10.375848 1.008803 5.508264 4.058786 33 H 8.725849 10.924228 1.008423 4.725154 2.783333 34 H 3.167752 2.165564 10.434520 8.901872 10.261833 35 H 3.775866 4.105061 9.169927 6.817632 8.477805 36 H 2.595150 4.215717 7.596132 5.926099 7.316601 37 H 3.910079 2.609655 9.387491 7.573530 8.798363 38 H 2.667163 2.694625 7.961297 6.909810 7.830634 39 H 5.577686 6.597418 8.423750 5.070234 7.119427 40 H 5.067440 6.763878 6.653451 3.692133 5.571224 41 H 8.993261 10.325927 6.610652 2.051339 3.867318 42 H 7.371592 7.917991 8.501129 4.345548 6.406643 43 H 7.160455 9.140662 6.228940 2.629562 4.693037 44 H 7.725515 9.085057 8.547890 4.517664 6.768590 45 H 9.585633 11.054850 5.189901 2.147351 2.124940 46 H 4.899242 7.832472 4.380488 4.489557 5.114043 11 12 13 14 15 11 N 0.000000 12 N 2.415129 0.000000 13 C 7.935421 7.123353 0.000000 14 C 6.451003 5.056185 2.561087 0.000000 15 C 7.105975 6.105256 1.532544 1.531258 0.000000 16 C 5.798774 3.630893 5.348155 2.789363 4.186463 17 C 5.207213 3.146806 8.339354 5.859087 7.008640 18 C 6.255919 3.957536 6.731829 4.185766 5.455086 19 C 5.493059 3.197259 8.406456 5.884469 7.238658 20 C 6.607746 4.206404 7.904813 5.356729 6.754541 21 C 7.271898 6.776864 1.538269 3.130910 2.542191 22 C 1.345395 2.818539 8.713375 7.092810 7.716438 23 C 2.681030 1.342086 7.953964 5.826027 6.777360 24 C 2.373724 2.442402 8.748231 6.830165 7.583290 25 C 4.431189 3.524753 9.487878 7.286441 8.135427 26 C 1.340542 1.338373 7.150316 5.453203 6.312588 27 H 5.670551 3.838368 10.040267 7.592051 8.946055 28 H 8.452255 6.081002 8.895446 6.430694 7.719684 29 H 9.077747 8.492664 2.400640 4.468145 3.876763 30 H 9.464958 8.717572 2.051401 4.057946 2.658968 31 H 9.521139 9.015558 2.076782 4.616835 3.355588 32 H 2.502398 4.711478 9.709491 8.500322 8.874872 33 H 3.228873 4.767444 10.254896 8.769444 9.207001 34 H 8.576326 7.533862 1.110124 2.724524 2.158231 35 H 7.284044 5.708504 2.770130 1.098099 2.176960 36 H 5.650253 4.402663 2.868279 1.093399 2.162733 37 H 7.908972 6.787352 2.140136 2.161512 1.098481 38 H 6.499753 5.802688 2.145075 2.166808 1.093484 39 H 6.613624 4.438619 5.273451 2.843239 4.323955 40 H 4.834383 2.674917 5.472007 3.015813 4.410193 41 H 6.061725 4.155799 9.271977 6.786330 7.895929 42 H 7.246507 5.008072 6.851466 4.406866 5.549794 43 H 4.714421 2.382055 7.850056 5.414837 6.787724 44 H 6.947436 4.544635 7.748887 5.279405 6.761879 45 H 5.509617 4.512384 10.176202 7.924243 8.764504 46 H 2.056218 2.060130 6.707835 5.208239 6.074047 16 17 18 19 20 16 C 0.000000 17 C 3.368965 0.000000 18 C 1.529594 2.350570 0.000000 19 C 3.201286 1.545911 2.377311 0.000000 20 C 2.582487 2.374225 1.547191 1.528486 0.000000 21 C 5.707963 8.539219 7.187023 8.497614 8.212312 22 C 6.167077 4.891063 6.332248 5.473831 6.692494 23 C 4.171718 2.561060 4.061991 3.147945 4.332232 24 C 5.459738 3.633754 5.332544 4.415649 5.654040 25 C 5.366480 2.518459 4.661636 3.741251 4.879468 26 C 4.630946 4.448824 5.192171 4.497128 5.494678 27 H 5.033701 2.839844 4.309787 1.934373 3.246618 28 H 3.883728 3.654481 2.631599 3.223623 1.950783 29 H 7.051780 10.134152 8.542109 9.941495 9.479115 30 H 6.718161 9.567127 7.904652 9.842713 9.231726 31 H 7.404788 10.326630 8.749829 10.464602 9.963580 32 H 8.007408 6.899845 8.293926 7.499438 8.714906 33 H 7.893312 6.169719 7.869514 7.018285 8.273835 34 H 5.366581 8.570579 6.753058 8.483114 7.824370 35 H 2.970715 6.289134 4.344951 6.108479 5.361318 36 H 2.883198 5.757463 4.374412 5.668603 5.372230 37 H 4.488038 7.254567 5.568741 7.584688 6.953455 38 H 4.496678 6.919804 5.689553 7.314264 7.033409 39 H 1.097448 4.209404 2.150863 3.724117 2.804760 40 H 1.094788 3.259936 2.169847 2.970934 2.854058 41 H 4.256976 1.096107 2.993790 2.171748 2.827978 42 H 2.156685 3.126114 1.098179 3.293785 2.179642 43 H 2.976369 2.158418 2.705720 1.095420 2.142886 44 H 2.695437 3.351877 2.214238 2.193838 1.099042 45 H 5.874481 2.783311 4.932361 4.093589 5.091173 46 H 4.731454 5.176388 5.545545 4.987119 5.822237 21 22 23 24 25 21 C 0.000000 22 C 8.217598 0.000000 23 C 7.752174 2.385176 0.000000 24 C 8.472467 1.410344 1.397937 0.000000 25 C 9.521585 3.512769 2.206859 2.117769 0.000000 26 C 6.548706 2.305602 2.218462 2.663064 4.356162 27 H 9.935778 5.545545 3.640240 4.578031 3.994571 28 H 9.463974 8.409835 6.026128 7.248425 6.056607 29 H 1.931357 10.082161 9.534031 10.330384 11.323541 30 H 3.322228 10.081375 9.358525 10.050684 10.609290 31 H 2.628799 10.306929 9.815280 10.474672 11.308034 32 H 9.038552 2.033403 4.415968 3.310980 5.251458 33 H 9.817211 2.044558 3.996756 2.624084 4.082703 34 H 2.144964 9.386635 8.422712 9.341624 9.969460 35 H 3.452103 7.966747 6.537248 7.648365 7.987066 36 H 2.858608 6.436525 5.342783 6.326573 7.051262 37 H 3.468942 8.392999 7.320786 8.129390 8.444452 38 H 2.726575 7.056102 6.385029 7.021320 7.713789 39 H 5.671921 7.098864 5.119265 6.447167 6.366079 40 H 5.535815 5.323220 3.448910 4.753124 5.004650 41 H 9.554851 5.569398 3.381973 4.213588 2.584488 42 H 7.522229 7.268764 5.031318 6.227934 5.358443 43 H 7.774249 4.917539 2.734683 4.080235 3.968201 44 H 7.992192 7.219929 4.947706 6.322322 5.798620 45 H 10.330811 4.546361 3.234337 3.174427 1.082289 46 H 5.937652 3.266222 3.206960 3.749813 5.391649 26 27 28 29 30 26 C 0.000000 27 H 4.894499 0.000000 28 H 7.389731 4.591162 0.000000 29 H 8.294658 11.396443 10.567007 0.000000 30 H 8.801491 11.588100 9.946100 3.544077 0.000000 31 H 8.892325 12.087369 10.877614 2.338103 1.636342 32 H 3.834223 7.439643 10.435299 10.886776 10.981932 33 H 4.343154 6.918711 9.815655 11.722456 11.399115 34 H 7.667048 10.143498 8.690052 2.254811 2.454921 35 H 6.186670 7.835041 6.259267 4.354282 4.233226 36 H 4.627545 7.208413 6.716885 4.381464 4.664961 37 H 7.128022 9.388295 7.662709 4.499814 2.380180 38 H 5.875685 8.940998 8.122841 4.354942 3.038099 39 H 5.369452 5.485168 3.867133 6.761740 6.696010 40 H 3.608080 4.582230 4.522059 6.998024 7.041285 41 H 5.422873 3.040371 3.570964 11.134330 10.389083 42 H 6.218772 5.182473 2.345154 8.763252 7.793706 43 H 3.606272 2.193621 4.053194 9.233166 9.429829 44 H 5.728199 3.622882 2.358767 9.102523 9.191874 45 H 5.419024 4.312931 5.945789 12.105829 11.183675 46 H 1.087105 5.431135 7.746039 7.585115 8.491714 31 32 33 34 35 31 H 0.000000 32 H 11.036052 0.000000 33 H 11.691661 1.738194 0.000000 34 H 2.486132 10.505677 11.025942 0.000000 35 H 4.763051 9.443863 9.712418 2.471357 0.000000 36 H 4.900037 7.786780 8.212069 3.133762 1.779666 37 H 3.564020 9.601855 9.783875 2.528130 2.557791 38 H 3.630032 8.066193 8.420066 3.053518 3.079051 39 H 7.322058 8.919764 8.896115 5.067628 2.605679 40 H 7.531974 7.144098 7.164405 5.594355 3.363222 41 H 11.240233 7.524338 6.584111 9.485622 7.178000 42 H 8.796497 9.201402 8.700541 6.799461 4.444794 43 H 9.901194 6.902980 6.659915 7.956854 5.682190 44 H 9.810778 9.208331 8.940381 7.544533 5.102655 45 H 11.995194 6.180512 4.852977 10.623274 8.575394 46 H 8.411988 4.481957 5.259609 7.173374 5.862803 36 37 38 39 40 36 H 0.000000 37 H 3.064012 0.000000 38 H 2.465540 1.767592 0.000000 39 H 3.004612 4.601930 4.864290 0.000000 40 H 2.698420 4.936633 4.560736 1.788687 0.000000 41 H 6.771994 8.041433 7.813125 5.029793 4.291686 42 H 4.839425 5.449682 5.883183 2.505970 3.068537 43 H 5.020161 7.277877 6.832946 3.489746 2.399282 44 H 5.235930 7.025239 7.162192 2.509588 2.911239 45 H 7.803402 8.960772 8.384197 6.844718 5.677707 46 H 4.249906 6.990692 5.716857 5.294895 3.661602 41 42 43 44 45 41 H 0.000000 42 H 3.496033 0.000000 43 H 3.041465 3.764173 0.000000 44 H 3.882094 2.767539 2.419161 0.000000 45 H 2.404897 5.462962 4.566836 6.097931 0.000000 46 H 6.205640 6.563384 3.977655 5.860355 6.438686 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.529408 -1.442536 -1.092999 2 8 0 3.932889 -2.120976 1.662238 3 8 0 2.674479 -4.112775 0.364403 4 8 0 -6.384386 1.066853 1.562282 5 8 0 1.619553 -1.667504 -1.063538 6 8 0 -4.402147 1.737045 0.810426 7 7 0 -6.429037 0.248902 -1.315421 8 7 0 2.925169 4.729460 -0.435501 9 7 0 3.078371 0.103325 -0.521184 10 7 0 3.935997 2.003124 -1.406440 11 7 0 1.484790 3.523594 0.935235 12 7 0 1.450078 1.110490 1.027826 13 6 0 -5.426545 -0.167609 -0.321498 14 6 0 -3.009394 -0.985928 -0.104935 15 6 0 -4.090801 -0.419523 -1.029324 16 6 0 -0.409679 -1.918361 0.285704 17 6 0 2.831949 -1.322557 -0.411999 18 6 0 0.855701 -2.585585 -0.255854 19 6 0 2.699928 -1.832323 1.041462 20 6 0 1.832043 -3.074338 0.840356 21 6 0 -5.317985 0.963429 0.715439 22 6 0 2.453786 3.536261 0.001975 23 6 0 2.406357 1.153078 0.087129 24 6 0 2.962677 2.308387 -0.469644 25 6 0 3.958772 0.695077 -1.413028 26 6 0 1.050080 2.337254 1.383204 27 1 0 4.267450 -1.292583 2.038134 28 1 0 2.113952 -4.865853 0.121636 29 1 0 -6.996877 0.325787 1.425983 30 1 0 -6.567261 -0.497305 -1.994314 31 1 0 -7.333837 0.430159 -0.885356 32 1 0 2.411925 5.560714 -0.183944 33 1 0 3.524040 4.751154 -1.246549 34 1 0 -5.711389 -1.088360 0.229370 35 1 0 -3.376946 -1.876208 0.422444 36 1 0 -2.723750 -0.234623 0.636328 37 1 0 -4.275664 -1.124492 -1.851214 38 1 0 -3.752822 0.521075 -1.472894 39 1 0 -0.935911 -2.631097 0.933377 40 1 0 -0.153411 -1.024190 0.863064 41 1 0 3.678477 -1.821875 -0.897307 42 1 0 0.572283 -3.426174 -0.903220 43 1 0 2.123960 -1.097634 1.614557 44 1 0 1.313773 -3.372281 1.762593 45 1 0 4.601150 0.085383 -2.035100 46 1 0 0.269376 2.382002 2.138384 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2292810 0.1027512 0.0791643 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.5834592217 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31896009 A.U. after 12 cycles Convg = 0.8157D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000701223 RMS 0.000177569 Step number 17 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 2.52D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00170 0.00232 0.00259 0.00281 0.00313 Eigenvalues --- 0.00340 0.00611 0.00636 0.00753 0.01242 Eigenvalues --- 0.01305 0.01363 0.01864 0.02084 0.02145 Eigenvalues --- 0.02189 0.02223 0.02319 0.02355 0.02357 Eigenvalues --- 0.02459 0.02724 0.02818 0.03138 0.03186 Eigenvalues --- 0.03537 0.03717 0.03851 0.04104 0.04133 Eigenvalues --- 0.04300 0.04750 0.04873 0.04947 0.05061 Eigenvalues --- 0.05233 0.05346 0.05515 0.05644 0.05678 Eigenvalues --- 0.05708 0.05838 0.05981 0.06645 0.06746 Eigenvalues --- 0.07107 0.07663 0.08375 0.08442 0.10202 Eigenvalues --- 0.11082 0.11116 0.12277 0.12836 0.13691 Eigenvalues --- 0.13946 0.15567 0.15960 0.15983 0.16000 Eigenvalues --- 0.16001 0.16020 0.16022 0.16070 0.16220 Eigenvalues --- 0.16396 0.17401 0.17818 0.18189 0.19786 Eigenvalues --- 0.21123 0.21974 0.22218 0.22493 0.23652 Eigenvalues --- 0.23867 0.24309 0.24586 0.25005 0.25009 Eigenvalues --- 0.25185 0.25250 0.25575 0.25596 0.25643 Eigenvalues --- 0.26447 0.27067 0.27505 0.27818 0.28167 Eigenvalues --- 0.28437 0.30536 0.33923 0.34057 0.34250 Eigenvalues --- 0.34306 0.34344 0.34370 0.34565 0.34583 Eigenvalues --- 0.34616 0.34693 0.34817 0.35205 0.36171 Eigenvalues --- 0.39271 0.39592 0.39953 0.41259 0.41616 Eigenvalues --- 0.42631 0.43147 0.43952 0.43971 0.44171 Eigenvalues --- 0.44822 0.50295 0.50883 0.51022 0.51317 Eigenvalues --- 0.51366 0.52546 0.53007 0.53918 0.55598 Eigenvalues --- 0.56594 0.61035 0.62799 0.64260 0.71273 Eigenvalues --- 0.78845 0.981931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.74705 -0.07326 0.03413 0.37134 -0.07925 Cosine: 0.577 > 0.500 Length: 1.489 GDIIS step was calculated using 5 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.09492005 RMS(Int)= 0.00232820 Iteration 2 RMS(Cart)= 0.00603049 RMS(Int)= 0.00003660 Iteration 3 RMS(Cart)= 0.00002417 RMS(Int)= 0.00003588 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003588 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47171 0.00006 0.00058 -0.00021 0.00037 3.47208 R2 3.47474 -0.00004 0.00020 -0.00032 -0.00012 3.47463 R3 2.66503 0.00016 0.00058 -0.00077 -0.00019 2.66484 R4 1.83163 -0.00013 -0.00012 0.00002 -0.00011 1.83153 R5 2.68220 0.00004 -0.00075 0.00068 -0.00007 2.68213 R6 1.83240 0.00004 0.00003 0.00002 0.00005 1.83246 R7 2.58074 0.00001 -0.00181 0.00240 0.00059 2.58133 R8 1.83498 0.00053 0.00087 -0.00029 0.00059 1.83557 R9 2.68141 0.00004 0.00033 -0.00025 0.00008 2.68149 R10 2.72455 -0.00034 -0.00016 -0.00077 -0.00094 2.72361 R11 2.27260 0.00003 0.00051 -0.00069 -0.00018 2.27241 R12 2.78140 0.00018 0.00078 -0.00077 0.00001 2.78141 R13 1.92421 0.00004 0.00014 -0.00009 0.00005 1.92426 R14 1.92388 0.00002 0.00016 -0.00016 0.00000 1.92388 R15 2.56147 0.00044 -0.00047 0.00066 0.00019 2.56167 R16 1.90636 0.00054 0.00032 0.00022 0.00053 1.90689 R17 1.90564 0.00054 0.00030 0.00022 0.00052 1.90616 R18 2.74224 0.00038 0.00072 -0.00126 -0.00053 2.74171 R19 2.62095 0.00070 0.00050 0.00024 0.00073 2.62169 R20 2.61893 0.00026 0.00054 -0.00017 0.00037 2.61930 R21 2.61720 0.00014 0.00028 0.00012 0.00040 2.61760 R22 2.47226 -0.00031 -0.00014 -0.00024 -0.00038 2.47188 R23 2.54243 -0.00013 0.00012 -0.00002 0.00010 2.54253 R24 2.53326 -0.00014 -0.00007 0.00003 -0.00004 2.53321 R25 2.53618 0.00029 0.00026 0.00035 0.00061 2.53679 R26 2.52916 -0.00016 -0.00016 -0.00003 -0.00019 2.52897 R27 2.89609 -0.00008 -0.00022 0.00005 -0.00018 2.89591 R28 2.90691 0.00010 0.00115 -0.00072 0.00043 2.90733 R29 2.09783 0.00004 -0.00007 0.00014 0.00007 2.09790 R30 2.89366 -0.00005 0.00007 -0.00022 -0.00016 2.89350 R31 2.07511 0.00008 0.00002 0.00011 0.00013 2.07524 R32 2.06622 -0.00000 -0.00020 0.00021 0.00001 2.06624 R33 2.07583 -0.00001 0.00004 -0.00006 -0.00002 2.07581 R34 2.06639 -0.00000 -0.00002 -0.00001 -0.00003 2.06636 R35 2.89051 0.00016 0.00015 -0.00007 0.00009 2.89060 R36 2.07388 0.00008 -0.00011 0.00021 0.00010 2.07398 R37 2.06885 0.00007 0.00022 0.00019 0.00041 2.06926 R38 2.92135 -0.00036 -0.00079 -0.00039 -0.00117 2.92018 R39 2.07134 0.00017 0.00006 0.00042 0.00048 2.07182 R40 2.92377 -0.00038 -0.00025 0.00045 0.00020 2.92396 R41 2.07526 -0.00003 0.00003 -0.00003 -0.00000 2.07526 R42 2.88842 -0.00020 0.00166 -0.00145 0.00022 2.88864 R43 2.07004 -0.00024 -0.00085 0.00023 -0.00062 2.06942 R44 2.07689 0.00011 0.00030 -0.00010 0.00020 2.07709 R45 2.66516 0.00007 0.00015 -0.00000 0.00015 2.66531 R46 2.64172 0.00014 -0.00007 0.00004 -0.00003 2.64169 R47 2.04523 0.00039 0.00046 0.00018 0.00064 2.04587 R48 2.05433 0.00047 0.00075 0.00007 0.00081 2.05515 A1 1.72301 0.00008 0.00079 -0.00025 0.00053 1.72354 A2 1.87292 0.00045 -0.00062 0.00209 0.00147 1.87440 A3 1.88500 -0.00027 0.00026 -0.00122 -0.00096 1.88404 A4 1.92592 0.00005 0.00068 -0.00060 0.00007 1.92599 A5 1.92864 -0.00034 -0.00050 -0.00106 -0.00163 1.92701 A6 1.91273 0.00000 -0.00036 0.00027 -0.00009 1.91264 A7 1.95029 -0.00010 -0.00037 -0.00006 -0.00043 1.94986 A8 1.86657 0.00002 -0.00070 0.00061 -0.00008 1.86648 A9 2.05776 -0.00008 0.00223 -0.00183 0.00071 2.05847 A10 2.07720 -0.00002 0.00205 -0.00141 0.00095 2.07815 A11 2.07712 0.00001 0.00256 -0.00164 0.00125 2.07838 A12 2.25033 0.00034 0.00176 -0.00334 -0.00156 2.24877 A13 2.18444 -0.00023 -0.00208 0.00346 0.00139 2.18583 A14 1.84094 -0.00012 -0.00031 0.00041 0.00010 1.84104 A15 1.80906 0.00004 -0.00030 0.00034 0.00003 1.80910 A16 2.06427 -0.00015 -0.00053 0.00014 -0.00038 2.06389 A17 1.94979 -0.00027 -0.00022 -0.00088 -0.00110 1.94869 A18 1.90527 -0.00013 -0.00022 -0.00020 -0.00041 1.90485 A19 1.87047 -0.00006 -0.00003 -0.00030 -0.00033 1.87014 A20 1.97691 0.00009 -0.00027 0.00090 0.00062 1.97753 A21 1.95055 0.00021 0.00049 -0.00012 0.00038 1.95092 A22 1.89282 -0.00006 -0.00008 -0.00026 -0.00034 1.89248 A23 1.86863 -0.00005 0.00013 -0.00001 0.00012 1.86875 A24 1.91366 -0.00023 -0.00099 0.00015 -0.00084 1.91282 A25 1.90333 -0.00004 -0.00030 -0.00089 -0.00119 1.90214 A26 1.90174 0.00027 0.00127 0.00104 0.00231 1.90406 A27 1.93204 0.00009 0.00037 -0.00039 -0.00002 1.93202 A28 1.91728 -0.00006 -0.00036 0.00017 -0.00019 1.91708 A29 1.89540 -0.00002 0.00004 -0.00007 -0.00003 1.89537 A30 1.97961 0.00004 0.00050 -0.00059 -0.00009 1.97951 A31 1.88009 -0.00006 -0.00062 0.00028 -0.00034 1.87974 A32 1.89163 -0.00005 -0.00012 -0.00023 -0.00036 1.89127 A33 1.91043 -0.00001 -0.00004 0.00016 0.00012 1.91054 A34 1.92280 0.00005 0.00032 0.00018 0.00050 1.92330 A35 1.87606 0.00002 -0.00008 0.00025 0.00017 1.87623 A36 1.92963 -0.00009 -0.00052 0.00073 0.00021 1.92984 A37 1.89501 0.00001 -0.00037 0.00018 -0.00019 1.89482 A38 1.90352 0.00011 0.00082 0.00028 0.00110 1.90461 A39 1.89899 0.00006 0.00028 0.00017 0.00045 1.89943 A40 1.92767 -0.00005 0.00115 -0.00173 -0.00058 1.92709 A41 1.90863 -0.00004 -0.00141 0.00041 -0.00100 1.90763 A42 1.92775 -0.00064 -0.00059 -0.00437 -0.00494 1.92280 A43 1.85311 0.00018 0.00068 -0.00134 -0.00068 1.85244 A44 1.92393 0.00033 -0.00005 0.00430 0.00426 1.92819 A45 1.99244 0.00061 0.00219 -0.00071 0.00147 1.99391 A46 1.85787 -0.00006 0.00032 0.00186 0.00217 1.86004 A47 1.90924 -0.00043 -0.00263 0.00053 -0.00210 1.90713 A48 1.93784 -0.00011 -0.00152 -0.00208 -0.00359 1.93426 A49 1.83769 0.00022 0.00136 0.00177 0.00311 1.84080 A50 1.86911 -0.00009 0.00008 0.00069 0.00078 1.86989 A51 1.99214 -0.00001 0.00046 -0.00045 0.00001 1.99215 A52 1.90615 0.00009 -0.00083 0.00203 0.00120 1.90735 A53 1.91636 -0.00010 0.00050 -0.00196 -0.00146 1.91490 A54 1.98962 -0.00021 -0.00127 0.00043 -0.00084 1.98879 A55 1.96927 0.00012 0.00014 0.00023 0.00039 1.96966 A56 1.94623 0.00017 -0.00113 0.00401 0.00287 1.94910 A57 1.76475 -0.00013 0.00029 -0.00154 -0.00126 1.76349 A58 1.89192 0.00020 0.00248 -0.00184 0.00064 1.89255 A59 1.89154 -0.00019 -0.00026 -0.00204 -0.00230 1.88924 A60 1.94773 -0.00005 0.00039 -0.00007 0.00033 1.94807 A61 1.87718 0.00013 0.00077 0.00098 0.00176 1.87894 A62 1.94221 0.00005 0.00019 0.00039 0.00058 1.94280 A63 1.76689 -0.00005 0.00014 -0.00012 0.00000 1.76689 A64 1.96340 0.00010 -0.00003 -0.00012 -0.00014 1.96326 A65 1.95804 -0.00019 -0.00148 -0.00109 -0.00257 1.95547 A66 2.09090 0.00015 0.00041 -0.00002 0.00039 2.09129 A67 2.00267 -0.00013 0.00054 -0.00099 -0.00045 2.00223 A68 2.18949 -0.00002 -0.00096 0.00094 -0.00002 2.18947 A69 2.07446 -0.00006 0.00000 -0.00010 -0.00010 2.07436 A70 2.13292 -0.00008 -0.00024 0.00001 -0.00023 2.13269 A71 2.07561 0.00014 0.00026 0.00010 0.00036 2.07597 A72 2.25061 0.00016 0.00016 -0.00065 -0.00050 2.25011 A73 1.83176 -0.00022 -0.00008 -0.00027 -0.00036 1.83140 A74 2.20055 0.00007 -0.00003 0.00105 0.00101 2.20156 A75 2.30725 0.00001 -0.00029 0.00072 0.00043 2.30769 A76 1.94649 0.00014 0.00034 -0.00008 0.00027 1.94676 A77 2.02944 -0.00015 -0.00005 -0.00065 -0.00070 2.02874 A78 1.99612 0.00016 0.00033 -0.00027 0.00005 1.99617 A79 2.10180 -0.00026 -0.00081 -0.00023 -0.00104 2.10075 A80 2.18520 0.00011 0.00046 0.00059 0.00105 2.18625 A81 2.24660 0.00037 0.00058 0.00030 0.00088 2.24747 A82 2.01373 -0.00016 -0.00021 -0.00006 -0.00028 2.01345 A83 2.02285 -0.00021 -0.00037 -0.00022 -0.00061 2.02225 D1 3.05534 -0.00008 -0.01102 -0.00929 -0.02031 3.03503 D2 -1.10985 -0.00014 -0.01136 -0.01024 -0.02160 -1.13144 D3 0.95642 -0.00003 -0.01075 -0.01023 -0.02098 0.93543 D4 2.97083 -0.00017 -0.02444 -0.04657 -0.07101 2.89982 D5 0.88883 -0.00019 -0.02425 -0.04732 -0.07156 0.81726 D6 -1.18958 -0.00022 -0.02280 -0.04808 -0.07088 -1.26045 D7 1.49311 0.00010 0.00969 -0.01061 -0.00092 1.49219 D8 -2.78989 -0.00013 0.00932 -0.01214 -0.00282 -2.79271 D9 -0.65623 -0.00016 0.00824 -0.01164 -0.00340 -0.65963 D10 -1.08793 -0.00018 -0.00586 -0.01343 -0.01930 -1.10723 D11 -3.01098 -0.00016 -0.00664 -0.01379 -0.02042 -3.03140 D12 1.12111 -0.00004 -0.00544 -0.01333 -0.01877 1.10233 D13 -3.04184 -0.00003 -0.00262 0.00325 0.00063 -3.04122 D14 0.11580 0.00019 -0.00253 0.00762 0.00509 0.12090 D15 -2.38044 -0.00053 -0.00471 -0.01353 -0.01825 -2.39868 D16 -0.21167 -0.00005 -0.00195 -0.01791 -0.01986 -0.23153 D17 1.85449 -0.00028 -0.00471 -0.01578 -0.02050 1.83399 D18 1.93637 -0.00002 0.00368 0.01539 0.01908 1.95546 D19 -0.22806 -0.00009 0.00314 0.01602 0.01918 -0.20888 D20 -2.26725 -0.00003 0.00187 0.01709 0.01898 -2.24827 D21 1.07908 -0.00004 0.00240 0.00153 0.00393 1.08302 D22 -3.08866 0.00010 0.00285 0.00110 0.00395 -3.08470 D23 -1.03175 0.00006 0.00284 0.00141 0.00425 -1.02750 D24 -3.13831 -0.00008 0.00108 0.00243 0.00351 -3.13480 D25 -1.02286 0.00007 0.00153 0.00200 0.00353 -1.01933 D26 1.03405 0.00003 0.00151 0.00231 0.00382 1.03787 D27 -0.20699 -0.00007 0.01133 -0.00615 0.00512 -0.20187 D28 2.95614 -0.00011 0.00998 -0.00668 0.00324 2.95938 D29 -2.94894 0.00018 -0.01039 0.00729 -0.00304 -2.95198 D30 0.21420 0.00014 -0.01174 0.00676 -0.00492 0.20928 D31 1.22331 -0.00006 0.02136 -0.02190 -0.00054 1.22277 D32 -0.86317 -0.00024 0.01942 -0.01650 0.00292 -0.86025 D33 -2.97129 -0.00004 0.02117 -0.01803 0.00314 -2.96815 D34 -1.76775 -0.00005 0.02752 -0.02731 0.00021 -1.76754 D35 2.42896 -0.00024 0.02558 -0.02192 0.00366 2.43262 D36 0.32084 -0.00003 0.02734 -0.02345 0.00388 0.32472 D37 0.12821 -0.00012 0.00200 -0.00765 -0.00567 0.12254 D38 -3.03753 0.00011 0.00474 -0.00198 0.00273 -3.03480 D39 -3.14095 -0.00015 -0.00341 -0.00278 -0.00618 3.13606 D40 -0.02350 0.00009 -0.00067 0.00290 0.00222 -0.02128 D41 3.04862 -0.00014 -0.00351 -0.00110 -0.00464 3.04398 D42 -0.10483 0.00007 -0.00462 0.00592 0.00128 -0.10356 D43 0.02836 -0.00017 0.00122 -0.00511 -0.00388 0.02449 D44 -3.12509 0.00004 0.00011 0.00191 0.00203 -3.12305 D45 -3.13775 -0.00001 0.00159 -0.00113 0.00047 -3.13728 D46 0.00313 -0.00012 0.00069 -0.00277 -0.00208 0.00105 D47 -0.01951 0.00018 -0.00118 0.00485 0.00366 -0.01585 D48 3.13459 -0.00004 -0.00000 -0.00255 -0.00256 3.13203 D49 -3.11370 -0.00004 -0.00188 0.00017 -0.00171 -3.11540 D50 0.00707 0.00001 -0.00058 0.00068 0.00010 0.00718 D51 -0.00048 -0.00006 0.00109 -0.00345 -0.00236 -0.00284 D52 3.13820 0.00020 -0.00013 0.00720 0.00707 -3.13792 D53 3.12857 0.00008 0.00180 0.00088 0.00267 3.13124 D54 0.01584 -0.00020 -0.00148 -0.00588 -0.00736 0.00848 D55 -0.01049 0.00015 -0.00008 0.00576 0.00567 -0.00482 D56 3.13403 -0.00011 0.00114 -0.00493 -0.00380 3.13023 D57 -3.04676 0.00002 0.00040 -0.00636 -0.00596 -3.05272 D58 -0.92961 -0.00000 0.00023 -0.00634 -0.00611 -0.93572 D59 1.09530 -0.00004 -0.00026 -0.00602 -0.00627 1.08903 D60 1.17043 0.00004 0.00028 -0.00579 -0.00551 1.16492 D61 -2.99561 0.00002 0.00011 -0.00577 -0.00566 -3.00127 D62 -0.97069 -0.00002 -0.00038 -0.00545 -0.00583 -0.97652 D63 -0.88541 0.00002 -0.00012 -0.00555 -0.00567 -0.89107 D64 1.23174 -0.00001 -0.00029 -0.00553 -0.00582 1.22592 D65 -3.02653 -0.00004 -0.00078 -0.00520 -0.00598 -3.03251 D66 1.26876 -0.00006 -0.00115 0.00055 -0.00061 1.26816 D67 -1.85573 0.00017 -0.00108 0.00522 0.00414 -1.85158 D68 -2.92779 -0.00013 -0.00115 0.00005 -0.00110 -2.92890 D69 0.23090 0.00010 -0.00108 0.00472 0.00365 0.23455 D70 -0.85751 -0.00011 -0.00089 -0.00034 -0.00123 -0.85874 D71 2.30118 0.00012 -0.00081 0.00433 0.00352 2.30471 D72 3.01952 -0.00017 -0.00867 -0.01416 -0.02283 2.99669 D73 0.91948 -0.00012 -0.00818 -0.01424 -0.02242 0.89706 D74 -1.13987 -0.00017 -0.00825 -0.01475 -0.02299 -1.16286 D75 0.91889 -0.00003 -0.00790 -0.01291 -0.02080 0.89808 D76 -1.18115 0.00003 -0.00740 -0.01299 -0.02039 -1.20154 D77 3.04268 -0.00002 -0.00747 -0.01349 -0.02097 3.02172 D78 -1.17423 -0.00002 -0.00795 -0.01268 -0.02063 -1.19486 D79 3.00892 0.00003 -0.00745 -0.01276 -0.02021 2.98870 D80 0.94957 -0.00002 -0.00752 -0.01327 -0.02079 0.92878 D81 1.11049 -0.00013 -0.01363 -0.00658 -0.02020 1.09029 D82 -3.09901 0.00007 -0.01266 -0.00611 -0.01877 -3.11778 D83 -0.94671 -0.00000 -0.01231 -0.00744 -0.01975 -0.96646 D84 -3.09309 -0.00013 -0.01421 -0.00582 -0.02003 -3.11312 D85 -1.01941 0.00007 -0.01324 -0.00535 -0.01860 -1.03801 D86 1.13289 -0.00001 -0.01290 -0.00668 -0.01958 1.11332 D87 -0.99797 -0.00017 -0.01507 -0.00627 -0.02133 -1.01930 D88 1.07572 0.00003 -0.01410 -0.00580 -0.01991 1.05581 D89 -3.05517 -0.00005 -0.01375 -0.00713 -0.02088 -3.07605 D90 2.68128 0.00007 -0.00071 0.01207 0.01135 2.69263 D91 0.56330 0.00012 -0.00044 0.01256 0.01211 0.57541 D92 -1.42332 0.00031 -0.00118 0.01619 0.01501 -1.40831 D93 -1.47387 -0.00022 0.00040 0.00517 0.00556 -1.46831 D94 2.69134 -0.00018 0.00067 0.00566 0.00632 2.69766 D95 0.70472 0.00002 -0.00007 0.00929 0.00922 0.71394 D96 0.60543 -0.00020 0.00034 0.00746 0.00780 0.61323 D97 -1.51255 -0.00015 0.00060 0.00795 0.00855 -1.50399 D98 2.78402 0.00004 -0.00014 0.01158 0.01145 2.79548 D99 -1.42138 0.00008 -0.00466 -0.00825 -0.01290 -1.43428 D100 0.57116 0.00018 -0.00354 -0.00721 -0.01074 0.56042 D101 2.66438 -0.00003 -0.00521 -0.00863 -0.01383 2.65055 D102 2.73213 0.00007 -0.00398 -0.00661 -0.01059 2.72154 D103 -1.55851 0.00017 -0.00286 -0.00558 -0.00844 -1.56694 D104 0.53471 -0.00004 -0.00453 -0.00699 -0.01153 0.52318 D105 0.58536 0.00004 -0.00361 -0.00744 -0.01105 0.57431 D106 2.57791 0.00014 -0.00249 -0.00640 -0.00890 2.56901 D107 -1.61206 -0.00006 -0.00416 -0.00782 -0.01199 -1.62404 D108 -0.75811 0.00015 0.00464 -0.00204 0.00260 -0.75551 D109 -2.80290 0.00018 0.00383 -0.00228 0.00155 -2.80135 D110 1.38326 0.00017 0.00447 -0.00156 0.00291 1.38617 D111 1.37409 -0.00012 0.00338 -0.00236 0.00102 1.37511 D112 -0.67069 -0.00009 0.00257 -0.00261 -0.00004 -0.67072 D113 -2.76772 -0.00009 0.00321 -0.00189 0.00132 -2.76639 D114 -2.92219 -0.00002 0.00618 -0.00585 0.00034 -2.92185 D115 1.31621 0.00001 0.00538 -0.00610 -0.00072 1.31549 D116 -0.78082 0.00001 0.00601 -0.00537 0.00064 -0.78018 D117 -0.02446 -0.00011 -0.00033 -0.00211 -0.00244 -0.02690 D118 3.11788 -0.00000 0.00061 -0.00041 0.00020 3.11808 D119 3.13869 -0.00016 -0.00168 -0.00264 -0.00431 3.13437 D120 -0.00216 -0.00005 -0.00074 -0.00094 -0.00168 -0.00384 D121 0.01342 0.00002 0.00001 -0.00017 -0.00016 0.01326 D122 -3.12876 -0.00007 -0.00073 -0.00153 -0.00226 -3.13102 D123 3.13178 0.00024 0.00265 0.00526 0.00791 3.13969 D124 -0.01040 0.00016 0.00191 0.00390 0.00581 -0.00460 Item Value Threshold Converged? Maximum Force 0.000701 0.002500 YES RMS Force 0.000178 0.001667 YES Maximum Displacement 0.549937 0.010000 NO RMS Displacement 0.099269 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149674 0.000000 3 O 5.191732 2.691264 0.000000 4 O 6.080571 10.878028 10.467097 0.000000 5 O 3.140102 3.604813 3.032610 8.910477 0.000000 6 O 4.704939 9.295788 9.190165 2.223891 7.256142 7 N 5.185172 11.063338 10.209631 2.991322 8.277673 8 N 7.628251 7.232187 8.882875 10.603464 6.549021 9 N 4.883837 3.228757 4.327191 9.923848 2.353316 10 N 6.452448 5.140591 6.490579 11.052414 4.346930 11 N 6.148908 6.189639 7.751554 8.653986 5.553818 12 N 4.457649 4.117746 5.407894 8.104296 3.471581 13 C 4.169976 9.801784 9.005909 2.447545 7.251732 14 C 1.837345 7.279433 6.482997 4.286307 4.784477 15 C 2.758161 8.648848 7.819091 3.766955 5.847134 16 C 1.838693 4.565132 3.784195 6.800730 2.446346 17 C 4.405129 2.479037 2.901180 9.826770 1.418981 18 C 2.774371 3.655645 2.454920 8.307232 1.441274 19 C 4.747295 1.410172 2.380572 9.625591 2.370714 20 C 4.207716 2.449396 1.419325 9.222620 2.379301 21 C 4.845104 9.860662 9.451269 1.365980 7.684318 22 C 6.460548 6.074052 7.661877 9.674729 5.367093 23 C 4.855015 3.934527 5.281356 9.163175 3.139665 24 C 5.875085 5.006797 6.482189 9.947192 4.230398 25 C 5.884108 4.169765 5.283618 10.982222 3.339455 26 C 5.202836 5.309115 6.731258 7.877797 4.717234 27 H 6.583356 0.969203 3.647441 11.043461 4.094356 28 H 5.159295 3.633750 0.969694 10.381009 3.469511 29 H 6.272259 11.273018 10.642607 0.971342 9.217005 30 H 5.198276 11.247897 10.173868 3.887744 8.297087 31 H 6.099327 11.864248 11.030592 2.698462 9.201741 32 H 8.078516 8.042018 9.694362 10.470891 7.315035 33 H 7.982750 7.471394 9.049867 11.327034 6.689570 34 H 4.391140 9.846439 8.862955 2.622455 7.456144 35 H 2.427879 7.452406 6.408992 4.338895 5.205971 36 H 2.426055 7.038743 6.636166 4.007353 4.924190 37 H 2.854704 8.977170 7.862534 4.571603 5.932735 38 H 3.002516 8.727596 8.146543 4.056254 5.848125 39 H 2.422868 4.968507 3.943417 6.548178 3.381320 40 H 2.428826 4.306260 4.209979 6.677299 2.700891 41 H 5.212020 2.588172 2.794518 10.840187 2.074610 42 H 2.907462 4.420936 2.544795 8.591632 2.053290 43 H 4.550073 2.080516 3.309881 8.885188 2.775747 44 H 4.470575 2.904193 2.087271 8.850373 3.313816 45 H 6.369198 4.360073 5.202551 11.781640 3.589710 46 H 5.319738 5.819246 7.152637 7.149881 5.324268 6 7 8 9 10 6 O 0.000000 7 N 3.290858 0.000000 8 N 8.387684 10.557575 0.000000 9 N 7.974086 9.602488 4.629501 0.000000 10 N 8.923072 10.600662 3.066020 2.264639 0.000000 11 N 6.490382 9.008563 2.325520 4.044702 3.715964 12 N 6.105565 8.366976 4.173635 2.463102 3.592941 13 C 2.441081 1.471861 9.881173 8.599922 9.797139 14 C 3.189431 3.831822 8.373000 6.265465 7.758983 15 C 2.852741 2.448240 8.819710 7.252726 8.455373 16 C 5.434633 6.594647 7.492387 4.126147 6.107315 17 C 8.075296 9.462171 6.051948 1.450850 3.642563 18 C 6.910710 7.878176 7.607712 3.500630 5.645083 19 C 8.023797 9.678716 6.730384 2.516746 4.717047 20 C 7.878480 9.155155 7.984825 3.675443 5.938168 21 C 1.202510 2.422572 9.467276 8.694585 9.787514 22 C 7.477601 9.701304 1.355576 3.528209 2.556111 23 C 7.114941 9.085718 3.651090 1.387336 2.301048 24 C 7.797564 9.761161 2.421610 2.208686 1.385174 25 C 8.955658 10.461639 4.278060 1.386072 1.308060 26 C 5.791885 8.358063 3.541993 3.567809 4.027915 27 H 9.367525 11.358136 6.644357 3.145552 4.780078 28 H 9.267873 10.023349 9.654003 5.110878 7.277294 29 H 3.017740 2.802252 11.376683 10.421276 11.648319 30 H 4.188155 1.018273 11.026394 9.794508 10.837447 31 H 3.625737 1.018074 11.331829 10.504372 11.509640 32 H 8.273472 10.543257 1.009085 5.508968 4.059876 33 H 9.103766 11.064435 1.008696 4.725600 2.783707 34 H 3.168808 2.166031 10.647560 8.983882 10.377956 35 H 3.755402 4.101785 9.315023 6.880123 8.558276 36 H 2.595578 4.219949 7.807011 6.052126 7.482392 37 H 3.911568 2.611535 9.393049 7.556568 8.773538 38 H 2.671366 2.690813 8.043116 6.970498 7.911116 39 H 5.498386 6.571519 8.456111 5.091823 7.140665 40 H 5.108555 6.797908 6.693087 3.723224 5.607143 41 H 9.117166 10.338282 6.613492 2.052897 3.871182 42 H 7.368969 7.888380 8.500810 4.341360 6.398982 43 H 7.238021 9.178591 6.234656 2.634135 4.700378 44 H 7.679221 9.074346 8.550050 4.517686 6.769289 45 H 9.808313 11.097758 5.191059 2.147176 2.125617 46 H 5.147392 7.974855 4.380766 4.489665 5.114672 11 12 13 14 15 11 N 0.000000 12 N 2.415527 0.000000 13 C 8.141774 7.265679 0.000000 14 C 6.588834 5.164713 2.560861 0.000000 15 C 7.208720 6.179202 1.532450 1.531175 0.000000 16 C 5.822752 3.654771 5.348943 2.790102 4.185297 17 C 5.205608 3.144692 8.380568 5.891553 7.029381 18 C 6.262557 3.964686 6.720060 4.177500 5.449884 19 C 5.491906 3.194998 8.442421 5.911776 7.255101 20 C 6.610986 4.209476 7.896901 5.351027 6.750443 21 C 7.587287 6.984761 1.538494 3.127967 2.542624 22 C 1.345450 2.818999 8.900941 7.218323 7.810373 23 C 2.680686 1.342409 8.085022 5.924279 6.847249 24 C 2.374089 2.443302 8.899286 6.936091 7.660806 25 C 4.431538 3.525489 9.581481 7.353915 8.183338 26 C 1.340520 1.338272 7.338053 5.586582 6.408165 27 H 5.663349 3.830386 10.101988 7.635257 8.973980 28 H 8.459998 6.087979 8.841859 6.394508 7.699787 29 H 9.439859 8.731942 2.400961 4.466795 3.876886 30 H 9.566607 8.787822 2.051364 4.060653 2.660221 31 H 9.723132 9.147897 2.076503 4.616606 3.355062 32 H 2.502756 4.712451 9.929836 8.637588 8.981740 33 H 3.229746 4.768731 10.442982 8.889887 9.299640 34 H 8.814853 7.703168 1.110161 2.726364 2.157923 35 H 7.456693 5.846995 2.761333 1.098168 2.176925 36 H 5.860412 4.565494 2.877509 1.093405 2.162523 37 H 7.939994 6.810175 2.139792 2.161518 1.098471 38 H 6.561347 5.845195 2.144716 2.167085 1.093468 39 H 6.653515 4.478123 5.237658 2.807874 4.299117 40 H 4.872707 2.712083 5.519835 3.058793 4.435810 41 H 6.062628 4.155092 9.296469 6.804834 7.907426 42 H 7.252834 5.015134 6.809916 4.376757 5.533575 43 H 4.716894 2.381903 7.907104 5.456856 6.811702 44 H 6.950123 4.546586 7.732747 5.265770 6.752271 45 H 5.510378 4.512898 10.244441 7.972687 8.797481 46 H 2.056365 2.060006 6.904362 5.343866 6.168884 16 17 18 19 20 16 C 0.000000 17 C 3.374859 0.000000 18 C 1.529641 2.348868 0.000000 19 C 3.206993 1.545290 2.377483 0.000000 20 C 2.582626 2.372605 1.547295 1.528600 0.000000 21 C 5.705777 8.632960 7.189328 8.559782 8.207636 22 C 6.188559 4.889844 6.336807 5.473518 6.694759 23 C 4.193658 2.560196 4.068104 3.146714 4.334537 24 C 5.479315 3.633036 5.336111 4.415931 5.655780 25 C 5.378513 2.519281 4.661014 3.743286 4.879328 26 C 4.656521 4.446553 5.200134 4.494721 5.498147 27 H 5.042027 2.839111 4.310697 1.935236 3.247881 28 H 3.882846 3.663134 2.639900 3.225500 1.950128 29 H 7.053217 10.212736 8.525793 10.007858 9.466400 30 H 6.721298 9.563080 7.888106 9.852859 9.224979 31 H 7.405355 10.361926 8.737247 10.497234 9.955523 32 H 8.029331 6.899451 8.298988 7.499934 8.717903 33 H 7.912692 6.169675 7.872567 7.019528 8.275850 34 H 5.371574 8.599341 6.725879 8.522640 7.810681 35 H 2.982939 6.310631 4.321831 6.142780 5.352312 36 H 2.875064 5.831474 4.376377 5.714954 5.366612 37 H 4.486548 7.229142 5.549737 7.576897 6.944299 38 H 4.493906 6.961554 5.706015 7.331878 7.039146 39 H 1.097502 4.220500 2.151272 3.742685 2.813624 40 H 1.095004 3.275510 2.169634 2.973579 2.844917 41 H 4.256725 1.096361 2.985822 2.169841 2.820297 42 H 2.157604 3.118620 1.098178 3.291065 2.178665 43 H 2.981524 2.158108 2.703584 1.095092 2.141037 44 H 2.692411 3.349325 2.214312 2.192197 1.099149 45 H 5.880472 2.783919 4.927392 4.096208 5.088914 46 H 4.754981 5.174018 5.553117 4.985393 5.826453 21 22 23 24 25 21 C 0.000000 22 C 8.522869 0.000000 23 C 7.965289 2.384708 0.000000 24 C 8.729798 1.410423 1.397921 0.000000 25 C 9.710757 3.512936 2.207405 2.117811 0.000000 26 C 6.820017 2.305367 2.217822 2.663128 4.356159 27 H 10.032512 5.540330 3.632417 4.573937 3.995614 28 H 9.405830 8.417960 6.034715 7.256896 6.065074 29 H 1.931909 10.415088 9.758025 10.597336 11.496981 30 H 3.322108 10.159465 9.409425 10.102730 10.617947 31 H 2.626639 10.490505 9.937738 10.618978 11.394192 32 H 9.397002 2.034144 4.416340 3.311760 5.252354 33 H 10.142641 2.045426 3.997217 2.624553 4.083030 34 H 2.145280 9.590531 8.562400 9.497290 10.047739 35 H 3.431782 8.111689 6.646184 7.761549 8.041517 36 H 2.866019 6.641297 5.505090 6.509082 7.189431 37 H 3.469478 8.404112 7.325215 8.126038 8.414206 38 H 2.729336 7.131684 6.448496 7.097714 7.787881 39 H 5.605729 7.133050 5.151769 6.476800 6.383183 40 H 5.588464 5.363167 3.488138 4.792628 5.036559 41 H 9.636910 5.571321 3.383052 4.215930 2.588726 42 H 7.491341 7.270510 5.034301 6.226960 5.349433 43 H 7.855247 4.921916 2.737532 4.085565 3.974754 44 H 7.955170 7.221835 4.949022 6.323717 5.798498 45 H 10.494591 4.547199 3.234899 3.175012 1.082627 46 H 6.205478 3.266355 3.206739 3.750291 5.392025 26 27 28 29 30 26 C 0.000000 27 H 4.885207 0.000000 28 H 7.396768 4.589913 0.000000 29 H 8.614617 11.511522 10.468364 0.000000 30 H 8.901157 11.613127 9.914007 3.543173 0.000000 31 H 9.071261 12.146575 10.825219 2.339348 1.636314 32 H 3.834573 7.435526 10.444387 11.289162 11.078196 33 H 4.343820 6.916603 9.824872 12.067063 11.464119 34 H 7.893203 10.217705 8.604655 2.254304 2.453960 35 H 6.360974 7.893944 6.189643 4.335406 4.237673 36 H 4.823123 7.275605 6.676617 4.396873 4.671070 37 H 7.166533 9.386514 7.647630 4.498942 2.383849 38 H 5.922479 8.961043 8.137077 4.356476 3.035576 39 H 5.412689 5.509924 3.858663 6.706371 6.689811 40 H 3.644961 4.587813 4.513091 7.069797 7.073722 41 H 5.422267 3.041519 3.573081 11.189023 10.368014 42 H 6.227856 5.179511 2.354359 8.695298 7.759997 43 H 3.606254 2.198173 4.051272 9.337027 9.456568 44 H 5.730873 3.623556 2.351799 9.071492 9.194783 45 H 5.419105 4.318263 5.952568 12.242028 11.169792 46 H 1.087536 5.424422 7.752250 7.926042 8.606010 31 32 33 34 35 31 H 0.000000 32 H 11.260654 0.000000 33 H 11.879977 1.739313 0.000000 34 H 2.487617 10.746792 11.218284 0.000000 35 H 4.757516 9.605848 9.841500 2.463986 0.000000 36 H 4.906549 8.006351 8.419702 3.151681 1.779708 37 H 3.565949 9.618109 9.779107 2.525110 2.565698 38 H 3.625990 8.148089 8.511435 3.053342 3.078500 39 H 7.291859 8.954822 8.925504 5.041604 2.589555 40 H 7.574904 7.184113 7.205108 5.660965 3.432393 41 H 11.259202 7.527483 6.587871 9.486836 7.174233 42 H 8.756275 9.203963 8.698541 6.725590 4.379341 43 H 9.954208 6.908006 6.666361 8.032809 5.748459 44 H 9.797195 9.211063 8.942378 7.535086 5.100418 45 H 12.055803 6.182245 4.854194 10.666251 8.601037 46 H 8.599765 4.482194 5.260451 7.426595 6.057827 36 37 38 39 40 36 H 0.000000 37 H 3.062909 0.000000 38 H 2.458535 1.767682 0.000000 39 H 2.933559 4.602296 4.832086 0.000000 40 H 2.742419 4.952399 4.566408 1.788271 0.000000 41 H 6.834997 8.003369 7.858469 5.031399 4.302736 42 H 4.817850 5.425381 5.905702 2.499832 3.069649 43 H 5.079250 7.279474 6.840461 3.512947 2.399765 44 H 5.200705 7.029172 7.148085 2.521131 2.888884 45 H 7.921994 8.914845 8.455778 6.853349 5.703851 46 H 4.435637 7.041572 5.739986 5.339804 3.689921 41 42 43 44 45 41 H 0.000000 42 H 3.478639 0.000000 43 H 3.041574 3.761293 0.000000 44 H 3.874723 2.771080 2.414469 0.000000 45 H 2.409353 5.447108 4.573457 6.096195 0.000000 46 H 6.204738 6.573887 3.977171 5.864005 6.439038 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.554854 -1.274280 -1.107013 2 8 0 3.851444 -2.251310 1.656289 3 8 0 2.499296 -4.173944 0.345536 4 8 0 -6.541853 0.958330 1.561066 5 8 0 1.561445 -1.657745 -1.063684 6 8 0 -4.530578 1.711063 0.983261 7 7 0 -6.436662 0.451021 -1.385047 8 7 0 3.201270 4.648862 -0.409969 9 7 0 3.116790 0.021353 -0.516302 10 7 0 4.067453 1.878414 -1.397298 11 7 0 1.704820 3.512267 0.960005 12 7 0 1.544404 1.103417 1.040494 13 6 0 -5.481779 -0.067272 -0.392100 14 6 0 -3.070380 -0.892010 -0.141152 15 6 0 -4.111153 -0.239810 -1.055442 16 6 0 -0.479534 -1.841270 0.272480 17 6 0 2.793822 -1.389353 -0.413515 18 6 0 0.759646 -2.555046 -0.270436 19 6 0 2.634617 -1.899820 1.036312 20 6 0 1.708385 -3.097339 0.824979 21 6 0 -5.433111 0.947473 0.763273 22 6 0 2.671442 3.479278 0.024704 23 6 0 2.503083 1.101738 0.100816 24 6 0 3.115891 2.229154 -0.453785 25 6 0 4.024263 0.571112 -1.408185 26 6 0 1.210870 2.347616 1.403394 27 1 0 4.226901 -1.442849 2.036786 28 1 0 1.903120 -4.903062 0.114738 29 1 0 -7.139483 0.231942 1.318776 30 1 0 -6.538555 -0.220597 -2.143617 31 1 0 -7.361974 0.586828 -0.982767 32 1 0 2.733761 5.504846 -0.151163 33 1 0 3.801300 4.643740 -1.220774 34 1 0 -5.786373 -1.042151 0.042976 35 1 0 -3.462350 -1.822128 0.291529 36 1 0 -2.812701 -0.209885 0.673613 37 1 0 -4.249691 -0.858746 -1.952306 38 1 0 -3.761695 0.742614 -1.384674 39 1 0 -1.049445 -2.544042 0.893626 40 1 0 -0.187774 -0.977133 0.878431 41 1 0 3.611188 -1.933621 -0.901050 42 1 0 0.445921 -3.376277 -0.928578 43 1 0 2.091044 -1.143346 1.612075 44 1 0 1.174060 -3.372942 1.745125 45 1 0 4.629702 -0.069042 -2.037253 46 1 0 0.429797 2.429129 2.155735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2318957 0.0995961 0.0778338 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2552.4376481247 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31901719 A.U. after 13 cycles Convg = 0.3891D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000413977 RMS 0.000105618 Step number 18 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.25D-01 RLast= 1.76D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00205 0.00235 0.00273 0.00294 0.00306 Eigenvalues --- 0.00450 0.00478 0.00605 0.00747 0.01221 Eigenvalues --- 0.01298 0.01359 0.01859 0.02084 0.02181 Eigenvalues --- 0.02215 0.02223 0.02333 0.02342 0.02361 Eigenvalues --- 0.02427 0.02723 0.02761 0.03117 0.03274 Eigenvalues --- 0.03539 0.03653 0.03851 0.04112 0.04132 Eigenvalues --- 0.04307 0.04752 0.04871 0.05021 0.05062 Eigenvalues --- 0.05235 0.05338 0.05515 0.05577 0.05669 Eigenvalues --- 0.05725 0.05828 0.05972 0.06574 0.06740 Eigenvalues --- 0.07104 0.07667 0.08371 0.08418 0.10179 Eigenvalues --- 0.11074 0.11118 0.12276 0.12852 0.13685 Eigenvalues --- 0.14005 0.15565 0.15961 0.15986 0.16000 Eigenvalues --- 0.16001 0.16018 0.16022 0.16077 0.16242 Eigenvalues --- 0.16367 0.17412 0.17683 0.18224 0.19544 Eigenvalues --- 0.21175 0.21986 0.22195 0.22514 0.23607 Eigenvalues --- 0.23827 0.24396 0.24670 0.24991 0.25006 Eigenvalues --- 0.25166 0.25271 0.25566 0.25601 0.25727 Eigenvalues --- 0.26429 0.27314 0.27510 0.27825 0.28045 Eigenvalues --- 0.28495 0.30170 0.33919 0.34050 0.34250 Eigenvalues --- 0.34306 0.34349 0.34371 0.34558 0.34606 Eigenvalues --- 0.34619 0.34695 0.34829 0.35159 0.36169 Eigenvalues --- 0.39254 0.39608 0.39948 0.41198 0.41554 Eigenvalues --- 0.42849 0.43183 0.43957 0.43974 0.44169 Eigenvalues --- 0.44813 0.50297 0.50906 0.51124 0.51315 Eigenvalues --- 0.51368 0.52595 0.52989 0.53988 0.55589 Eigenvalues --- 0.56757 0.61036 0.62766 0.64153 0.71429 Eigenvalues --- 0.79114 0.982551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.002 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 0.79388 0.31845 0.04438 -0.01137 -0.33350 DIIS coeff's: 0.18815 Cosine: 0.599 > 0.500 Length: 2.054 GDIIS step was calculated using 6 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.05860558 RMS(Int)= 0.00042018 Iteration 2 RMS(Cart)= 0.00101087 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47208 0.00010 -0.00019 0.00015 -0.00004 3.47204 R2 3.47463 0.00019 0.00006 -0.00001 0.00005 3.47468 R3 2.66484 0.00000 0.00019 -0.00046 -0.00027 2.66457 R4 1.83153 -0.00006 -0.00002 -0.00007 -0.00009 1.83144 R5 2.68213 0.00004 -0.00015 0.00045 0.00029 2.68243 R6 1.83246 0.00000 0.00004 -0.00000 0.00004 1.83249 R7 2.58133 -0.00025 0.00014 0.00053 0.00067 2.58200 R8 1.83557 0.00020 -0.00010 0.00010 -0.00000 1.83557 R9 2.68149 0.00015 -0.00082 0.00079 -0.00001 2.68147 R10 2.72361 0.00006 -0.00014 0.00022 0.00009 2.72371 R11 2.27241 0.00018 -0.00005 -0.00004 -0.00009 2.27232 R12 2.78141 0.00018 -0.00009 0.00018 0.00009 2.78150 R13 1.92426 0.00004 -0.00002 0.00004 0.00002 1.92428 R14 1.92388 0.00006 -0.00001 0.00004 0.00003 1.92391 R15 2.56167 0.00025 0.00041 0.00055 0.00096 2.56263 R16 1.90689 0.00024 0.00006 0.00036 0.00042 1.90731 R17 1.90616 0.00024 0.00006 0.00035 0.00041 1.90657 R18 2.74171 0.00032 0.00065 0.00009 0.00074 2.74245 R19 2.62169 0.00041 0.00004 0.00021 0.00025 2.62193 R20 2.61930 0.00006 -0.00008 0.00006 -0.00002 2.61928 R21 2.61760 0.00002 -0.00004 0.00007 0.00002 2.61762 R22 2.47188 -0.00012 0.00002 -0.00017 -0.00015 2.47173 R23 2.54253 -0.00014 -0.00015 -0.00011 -0.00027 2.54226 R24 2.53321 -0.00003 -0.00003 0.00004 0.00002 2.53323 R25 2.53679 -0.00002 -0.00018 0.00012 -0.00006 2.53673 R26 2.52897 -0.00014 0.00007 -0.00019 -0.00013 2.52884 R27 2.89591 -0.00001 0.00007 0.00001 0.00008 2.89599 R28 2.90733 -0.00007 -0.00006 -0.00035 -0.00040 2.90693 R29 2.09790 0.00002 0.00000 0.00007 0.00007 2.09798 R30 2.89350 0.00007 -0.00004 0.00016 0.00013 2.89363 R31 2.07524 0.00005 -0.00003 0.00015 0.00012 2.07536 R32 2.06624 -0.00005 0.00007 -0.00012 -0.00005 2.06619 R33 2.07581 0.00002 -0.00001 0.00000 -0.00001 2.07580 R34 2.06636 -0.00002 0.00001 -0.00002 -0.00001 2.06635 R35 2.89060 -0.00009 0.00008 0.00019 0.00027 2.89087 R36 2.07398 -0.00003 0.00001 0.00004 0.00005 2.07403 R37 2.06926 -0.00015 -0.00018 -0.00011 -0.00029 2.06897 R38 2.92018 -0.00025 0.00042 -0.00021 0.00021 2.92039 R39 2.07182 0.00008 -0.00004 0.00009 0.00005 2.07187 R40 2.92396 -0.00024 -0.00060 -0.00075 -0.00136 2.92261 R41 2.07526 -0.00009 0.00004 -0.00020 -0.00016 2.07509 R42 2.88864 0.00003 -0.00018 -0.00009 -0.00030 2.88834 R43 2.06942 -0.00000 0.00033 -0.00005 0.00028 2.06970 R44 2.07709 0.00005 0.00003 0.00006 0.00009 2.07718 R45 2.66531 0.00007 -0.00007 0.00004 -0.00003 2.66528 R46 2.64169 0.00009 0.00011 0.00013 0.00023 2.64192 R47 2.04587 0.00016 -0.00006 0.00029 0.00023 2.04610 R48 2.05515 0.00022 -0.00013 0.00037 0.00025 2.05539 A1 1.72354 0.00010 -0.00031 0.00014 -0.00017 1.72338 A2 1.87440 0.00018 0.00062 0.00066 0.00128 1.87567 A3 1.88404 -0.00014 -0.00014 -0.00068 -0.00081 1.88323 A4 1.92599 -0.00016 -0.00008 -0.00075 -0.00082 1.92517 A5 1.92701 -0.00001 -0.00002 -0.00019 -0.00003 1.92698 A6 1.91264 -0.00002 -0.00003 -0.00006 -0.00009 1.91255 A7 1.94986 -0.00006 0.00022 -0.00055 -0.00033 1.94953 A8 1.86648 0.00001 0.00006 0.00006 0.00012 1.86660 A9 2.05847 -0.00007 -0.00167 -0.00127 -0.00320 2.05526 A10 2.07815 -0.00002 -0.00157 -0.00107 -0.00290 2.07525 A11 2.07838 -0.00002 -0.00183 -0.00113 -0.00325 2.07513 A12 2.24877 0.00020 0.00021 -0.00102 -0.00080 2.24797 A13 2.18583 -0.00010 -0.00007 0.00112 0.00106 2.18689 A14 1.84104 -0.00010 -0.00007 0.00014 0.00007 1.84111 A15 1.80910 0.00004 0.00004 -0.00007 -0.00002 1.80907 A16 2.06389 -0.00011 0.00010 -0.00014 -0.00004 2.06386 A17 1.94869 -0.00004 0.00015 -0.00049 -0.00033 1.94836 A18 1.90485 0.00008 0.00007 0.00005 0.00012 1.90498 A19 1.87014 0.00001 0.00018 -0.00060 -0.00042 1.86971 A20 1.97753 -0.00005 0.00010 -0.00026 -0.00016 1.97737 A21 1.95092 -0.00012 -0.00032 0.00032 -0.00001 1.95092 A22 1.89248 0.00001 0.00019 -0.00037 -0.00018 1.89230 A23 1.86875 0.00007 -0.00023 0.00088 0.00065 1.86940 A24 1.91282 0.00001 0.00044 -0.00035 0.00009 1.91291 A25 1.90214 0.00006 0.00028 0.00024 0.00053 1.90267 A26 1.90406 -0.00005 -0.00088 0.00051 -0.00037 1.90368 A27 1.93202 0.00007 -0.00017 0.00058 0.00041 1.93243 A28 1.91708 -0.00005 0.00024 -0.00061 -0.00037 1.91671 A29 1.89537 -0.00004 0.00006 -0.00036 -0.00029 1.89508 A30 1.97951 -0.00003 -0.00022 0.00012 -0.00010 1.97941 A31 1.87974 -0.00001 0.00024 -0.00029 -0.00004 1.87970 A32 1.89127 -0.00002 0.00009 -0.00039 -0.00030 1.89097 A33 1.91054 0.00006 0.00003 0.00017 0.00020 1.91075 A34 1.92330 0.00002 -0.00014 0.00044 0.00030 1.92360 A35 1.87623 -0.00002 0.00002 -0.00009 -0.00007 1.87616 A36 1.92984 -0.00006 -0.00003 -0.00057 -0.00060 1.92924 A37 1.89482 -0.00012 0.00034 -0.00078 -0.00044 1.89438 A38 1.90461 0.00016 -0.00055 0.00032 -0.00022 1.90439 A39 1.89943 0.00024 -0.00002 0.00093 0.00091 1.90034 A40 1.92709 -0.00021 -0.00045 -0.00037 -0.00082 1.92627 A41 1.90763 -0.00000 0.00074 0.00047 0.00121 1.90884 A42 1.92280 -0.00010 0.00108 -0.00058 0.00048 1.92328 A43 1.85244 -0.00002 0.00140 -0.00059 0.00090 1.85333 A44 1.92819 0.00011 -0.00059 0.00120 0.00058 1.92878 A45 1.99391 0.00033 -0.00126 0.00158 0.00029 1.99420 A46 1.86004 -0.00012 -0.00082 -0.00044 -0.00124 1.85881 A47 1.90713 -0.00019 0.00015 -0.00113 -0.00099 1.90615 A48 1.93426 -0.00025 0.00199 -0.00251 -0.00055 1.93370 A49 1.84080 -0.00007 -0.00158 -0.00041 -0.00192 1.83888 A50 1.86989 0.00011 -0.00104 0.00190 0.00085 1.87073 A51 1.99215 0.00032 -0.00012 0.00091 0.00076 1.99292 A52 1.90735 -0.00007 -0.00004 -0.00007 -0.00009 1.90726 A53 1.91490 -0.00005 0.00070 0.00025 0.00094 1.91584 A54 1.98879 -0.00012 -0.00062 -0.00004 -0.00069 1.98810 A55 1.96966 0.00002 -0.00061 -0.00016 -0.00079 1.96887 A56 1.94910 0.00003 -0.00010 0.00064 0.00053 1.94963 A57 1.76349 0.00001 0.00013 -0.00083 -0.00063 1.76286 A58 1.89255 0.00012 0.00056 0.00091 0.00146 1.89401 A59 1.88924 -0.00005 0.00074 -0.00064 0.00011 1.88935 A60 1.94807 -0.00006 0.00001 -0.00060 -0.00060 1.94747 A61 1.87894 0.00001 -0.00056 -0.00104 -0.00162 1.87732 A62 1.94280 0.00007 0.00008 0.00027 0.00035 1.94315 A63 1.76689 0.00007 -0.00044 0.00014 -0.00024 1.76665 A64 1.96326 0.00002 0.00022 0.00066 0.00087 1.96413 A65 1.95547 -0.00011 0.00063 0.00047 0.00109 1.95656 A66 2.09129 0.00008 -0.00000 -0.00000 -0.00001 2.09128 A67 2.00223 -0.00008 -0.00009 -0.00038 -0.00047 2.00176 A68 2.18947 0.00000 0.00010 0.00040 0.00050 2.18996 A69 2.07436 -0.00005 -0.00003 -0.00011 -0.00014 2.07423 A70 2.13269 -0.00001 0.00009 -0.00011 -0.00001 2.13267 A71 2.07597 0.00006 -0.00008 0.00021 0.00013 2.07610 A72 2.25011 0.00014 0.00010 -0.00018 -0.00007 2.25004 A73 1.83140 -0.00009 0.00005 -0.00027 -0.00022 1.83118 A74 2.20156 -0.00005 -0.00020 0.00049 0.00030 2.20187 A75 2.30769 -0.00001 -0.00004 0.00022 0.00018 2.30787 A76 1.94676 0.00004 -0.00011 0.00021 0.00011 1.94687 A77 2.02874 -0.00003 0.00014 -0.00043 -0.00029 2.02845 A78 1.99617 0.00011 0.00003 0.00007 0.00011 1.99628 A79 2.10075 -0.00012 0.00014 -0.00048 -0.00034 2.10041 A80 2.18625 0.00001 -0.00018 0.00042 0.00024 2.18648 A81 2.24747 0.00018 -0.00014 0.00035 0.00021 2.24769 A82 2.01345 -0.00007 0.00002 -0.00005 -0.00004 2.01341 A83 2.02225 -0.00010 0.00012 -0.00028 -0.00016 2.02209 D1 3.03503 -0.00009 0.01048 -0.01668 -0.00620 3.02883 D2 -1.13144 0.00004 0.01073 -0.01604 -0.00531 -1.13675 D3 0.93543 -0.00001 0.01046 -0.01604 -0.00557 0.92986 D4 2.89982 0.00030 0.02664 0.00392 0.03056 2.93038 D5 0.81726 0.00012 0.02648 0.00360 0.03008 0.84735 D6 -1.26045 0.00010 0.02571 0.00330 0.02901 -1.23144 D7 1.49219 0.00000 -0.00402 -0.00381 -0.00785 1.48434 D8 -2.79271 -0.00005 -0.00465 -0.00501 -0.00965 -2.80236 D9 -0.65963 -0.00008 -0.00420 -0.00550 -0.00970 -0.66933 D10 -1.10723 -0.00006 0.01235 -0.01146 0.00091 -1.10632 D11 -3.03140 -0.00012 0.01317 -0.01078 0.00236 -3.02903 D12 1.10233 -0.00003 0.01271 -0.01084 0.00187 1.10421 D13 -3.04122 0.00009 -0.00101 0.00516 0.00415 -3.03706 D14 0.12090 0.00011 -0.00130 0.00438 0.00308 0.12398 D15 -2.39868 -0.00025 0.01424 -0.00372 0.01052 -2.38816 D16 -0.23153 0.00009 0.01427 -0.00251 0.01174 -0.21979 D17 1.83399 -0.00010 0.01494 -0.00356 0.01139 1.84538 D18 1.95546 0.00009 -0.01430 0.00049 -0.01383 1.94163 D19 -0.20888 -0.00011 -0.01430 0.00112 -0.01320 -0.22208 D20 -2.24827 -0.00006 -0.01386 0.00014 -0.01373 -2.26201 D21 1.08302 0.00006 -0.00196 0.00249 0.00053 1.08355 D22 -3.08470 -0.00003 -0.00220 0.00254 0.00034 -3.08436 D23 -1.02750 0.00003 -0.00231 0.00309 0.00078 -1.02672 D24 -3.13480 0.00004 -0.00176 0.00218 0.00042 -3.13438 D25 -1.01933 -0.00006 -0.00201 0.00224 0.00023 -1.01910 D26 1.03787 0.00001 -0.00211 0.00278 0.00067 1.03854 D27 -0.20187 -0.00011 -0.00835 -0.00382 -0.01212 -0.21399 D28 2.95938 -0.00012 -0.00753 -0.00317 -0.01065 2.94873 D29 -2.95198 0.00019 0.00745 0.00596 0.01335 -2.93862 D30 0.20928 0.00017 0.00827 0.00660 0.01482 0.22410 D31 1.22277 -0.00009 -0.01373 -0.00055 -0.01425 1.20852 D32 -0.86025 -0.00021 -0.01548 -0.00045 -0.01595 -0.87620 D33 -2.96815 -0.00009 -0.01433 0.00031 -0.01402 -2.98217 D34 -1.76754 -0.00005 -0.01465 -0.00294 -0.01756 -1.78510 D35 2.43262 -0.00018 -0.01640 -0.00283 -0.01926 2.41336 D36 0.32472 -0.00005 -0.01525 -0.00207 -0.01733 0.30739 D37 0.12254 -0.00003 -0.00069 -0.00216 -0.00286 0.11967 D38 -3.03480 0.00003 -0.00206 0.00074 -0.00133 -3.03613 D39 3.13606 -0.00006 0.00007 -0.00005 0.00002 3.13608 D40 -0.02128 -0.00000 -0.00130 0.00285 0.00155 -0.01973 D41 3.04398 0.00001 0.00233 -0.00152 0.00079 3.04477 D42 -0.10356 -0.00002 0.00102 0.00127 0.00227 -0.10129 D43 0.02449 0.00001 0.00153 -0.00333 -0.00179 0.02270 D44 -3.12305 -0.00002 0.00022 -0.00054 -0.00031 -3.12336 D45 -3.13728 0.00004 0.00020 0.00011 0.00031 -3.13697 D46 0.00105 0.00000 0.00012 -0.00021 -0.00009 0.00096 D47 -0.01585 -0.00001 -0.00103 0.00220 0.00117 -0.01468 D48 3.13203 0.00002 0.00037 -0.00075 -0.00039 3.13163 D49 -3.11540 -0.00003 0.00086 0.00059 0.00144 -3.11396 D50 0.00718 -0.00002 0.00007 -0.00004 0.00003 0.00720 D51 -0.00284 0.00011 0.00055 0.00187 0.00242 -0.00041 D52 -3.13792 -0.00016 -0.00109 -0.00210 -0.00319 -3.14110 D53 3.13124 0.00012 -0.00055 0.00415 0.00359 3.13483 D54 0.00848 0.00005 0.00108 0.00068 0.00177 0.01025 D55 -0.00482 -0.00012 -0.00108 -0.00212 -0.00320 -0.00801 D56 3.13023 0.00015 0.00057 0.00187 0.00244 3.13267 D57 -3.05272 -0.00002 0.00160 0.00177 0.00337 -3.04935 D58 -0.93572 0.00003 0.00166 0.00186 0.00353 -0.93219 D59 1.08903 -0.00000 0.00186 0.00141 0.00327 1.09230 D60 1.16492 0.00000 0.00153 0.00228 0.00381 1.16873 D61 -3.00127 0.00005 0.00160 0.00238 0.00397 -2.99730 D62 -0.97652 0.00001 0.00179 0.00192 0.00372 -0.97281 D63 -0.89107 -0.00002 0.00188 0.00125 0.00313 -0.88795 D64 1.22592 0.00002 0.00195 0.00134 0.00329 1.22921 D65 -3.03251 -0.00001 0.00215 0.00089 0.00303 -3.02948 D66 1.26816 0.00002 -0.00050 0.00432 0.00383 1.27198 D67 -1.85158 0.00003 -0.00082 0.00350 0.00269 -1.84890 D68 -2.92890 0.00005 -0.00048 0.00419 0.00371 -2.92519 D69 0.23455 0.00006 -0.00081 0.00337 0.00257 0.23711 D70 -0.85874 0.00003 -0.00058 0.00447 0.00389 -0.85485 D71 2.30471 0.00005 -0.00091 0.00365 0.00275 2.30745 D72 2.99669 0.00014 0.00808 0.00199 0.01007 3.00676 D73 0.89706 0.00013 0.00790 0.00215 0.01005 0.90711 D74 -1.16286 0.00011 0.00794 0.00189 0.00983 -1.15303 D75 0.89808 0.00002 0.00755 0.00155 0.00910 0.90718 D76 -1.20154 0.00001 0.00737 0.00171 0.00907 -1.19247 D77 3.02172 -0.00001 0.00741 0.00145 0.00886 3.03058 D78 -1.19486 0.00005 0.00742 0.00202 0.00944 -1.18542 D79 2.98870 0.00004 0.00724 0.00218 0.00942 2.99812 D80 0.92878 0.00002 0.00728 0.00193 0.00920 0.93798 D81 1.09029 0.00001 0.00962 -0.00023 0.00937 1.09966 D82 -3.11778 -0.00004 0.00893 -0.00195 0.00701 -3.11077 D83 -0.96646 0.00007 0.00973 -0.00102 0.00871 -0.95774 D84 -3.11312 -0.00003 0.01000 -0.00095 0.00903 -3.10409 D85 -1.03801 -0.00008 0.00931 -0.00267 0.00667 -1.03134 D86 1.11332 0.00003 0.01011 -0.00174 0.00837 1.12169 D87 -1.01930 -0.00001 0.01062 -0.00002 0.01058 -1.00872 D88 1.05581 -0.00006 0.00993 -0.00173 0.00822 1.06403 D89 -3.07605 0.00005 0.01073 -0.00081 0.00993 -3.06612 D90 2.69263 -0.00010 -0.00928 0.00197 -0.00729 2.68534 D91 0.57541 -0.00007 -0.00835 0.00272 -0.00559 0.56982 D92 -1.40831 -0.00007 -0.00946 0.00348 -0.00595 -1.41426 D93 -1.46831 -0.00004 -0.00767 0.00180 -0.00587 -1.47418 D94 2.69766 -0.00001 -0.00673 0.00255 -0.00418 2.69348 D95 0.71394 -0.00001 -0.00785 0.00331 -0.00454 0.70940 D96 0.61323 -0.00012 -0.00941 0.00147 -0.00797 0.60526 D97 -1.50399 -0.00009 -0.00848 0.00221 -0.00627 -1.51026 D98 2.79548 -0.00008 -0.00959 0.00298 -0.00663 2.78885 D99 -1.43428 0.00004 0.00938 0.00220 0.01157 -1.42271 D100 0.56042 0.00006 0.00851 0.00085 0.00935 0.56977 D101 2.65055 -0.00002 0.00909 0.00180 0.01089 2.66144 D102 2.72154 0.00020 0.00807 0.00508 0.01315 2.73469 D103 -1.56694 0.00023 0.00720 0.00373 0.01093 -1.55602 D104 0.52318 0.00015 0.00778 0.00468 0.01247 0.53565 D105 0.57431 0.00010 0.00767 0.00432 0.01199 0.58630 D106 2.56901 0.00012 0.00680 0.00297 0.00977 2.57878 D107 -1.62404 0.00005 0.00738 0.00392 0.01131 -1.61274 D108 -0.75551 0.00004 0.00039 -0.00267 -0.00228 -0.75779 D109 -2.80135 0.00007 0.00080 -0.00166 -0.00088 -2.80222 D110 1.38617 0.00006 0.00050 -0.00274 -0.00225 1.38391 D111 1.37511 -0.00010 -0.00056 -0.00331 -0.00388 1.37123 D112 -0.67072 -0.00006 -0.00015 -0.00231 -0.00247 -0.67320 D113 -2.76639 -0.00007 -0.00045 -0.00339 -0.00385 -2.77025 D114 -2.92185 0.00002 0.00040 -0.00290 -0.00250 -2.92435 D115 1.31549 0.00005 0.00081 -0.00190 -0.00109 1.31440 D116 -0.78018 0.00004 0.00050 -0.00298 -0.00247 -0.78265 D117 -0.02690 -0.00007 -0.00093 -0.00210 -0.00303 -0.02992 D118 3.11808 -0.00003 -0.00085 -0.00176 -0.00261 3.11547 D119 3.13437 -0.00009 -0.00011 -0.00145 -0.00156 3.13282 D120 -0.00384 -0.00004 -0.00003 -0.00111 -0.00114 -0.00498 D121 0.01326 0.00000 0.00078 -0.00173 -0.00096 0.01230 D122 -3.13102 -0.00003 0.00071 -0.00200 -0.00129 -3.13231 D123 3.13969 0.00006 -0.00054 0.00106 0.00051 3.14020 D124 -0.00460 0.00003 -0.00061 0.00079 0.00018 -0.00442 Item Value Threshold Converged? Maximum Force 0.000414 0.002500 YES RMS Force 0.000106 0.001667 YES Maximum Displacement 0.244747 0.010000 NO RMS Displacement 0.059070 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.147881 0.000000 3 O 5.190724 2.689298 0.000000 4 O 6.077996 10.829022 10.483532 0.000000 5 O 3.145072 3.603460 3.022826 8.881868 0.000000 6 O 4.701333 9.243684 9.186710 2.224160 7.211458 7 N 5.186217 11.042087 10.227408 2.992658 8.271335 8 N 7.606649 7.242489 8.880528 10.374162 6.548571 9 N 4.877624 3.231763 4.323590 9.821471 2.354028 10 N 6.453765 5.137273 6.486372 10.911416 4.353184 11 N 6.101412 6.213133 7.750298 8.407867 5.544048 12 N 4.407852 4.145138 5.407017 7.934301 3.457426 13 C 4.170879 9.777481 9.026111 2.447289 7.243412 14 C 1.837323 7.262916 6.495291 4.286071 4.779050 15 C 2.758285 8.631891 7.828958 3.766576 5.840573 16 C 1.838722 4.558517 3.786605 6.796036 2.446036 17 C 4.404880 2.478462 2.896407 9.769751 1.418974 18 C 2.773935 3.654412 2.453942 8.305777 1.441323 19 C 4.745673 1.410027 2.379161 9.578946 2.371598 20 C 4.207000 2.448501 1.419480 9.221417 2.377019 21 C 4.842821 9.817409 9.461373 1.366336 7.654977 22 C 6.431390 6.088449 7.659492 9.458740 5.362997 23 C 4.829794 3.949363 5.279023 9.015533 3.133837 24 C 5.858260 5.015230 6.479202 9.777527 4.229663 25 C 5.892474 4.161134 5.278934 10.877054 3.348550 26 C 5.143773 5.338642 6.730736 7.651147 4.702877 27 H 6.582844 0.969157 3.645236 10.976227 4.093265 28 H 5.157774 3.631955 0.969714 10.423714 3.457821 29 H 6.268725 11.228753 10.665602 0.971340 9.197127 30 H 5.201546 11.238280 10.198223 3.888454 8.304389 31 H 6.100443 11.839047 11.053001 2.699723 9.194246 32 H 8.044762 8.056298 9.690470 10.210579 7.308922 33 H 7.965954 7.477933 9.045836 11.111713 6.689049 34 H 4.394647 9.828793 8.899082 2.621143 7.460559 35 H 2.428318 7.444228 6.440138 4.346845 5.214872 36 H 2.425725 7.006498 6.638108 3.999980 4.900968 37 H 2.860000 8.976975 7.882183 4.571307 5.946394 38 H 2.997579 8.700488 8.137359 4.055285 5.823243 39 H 2.422565 4.957244 3.950032 6.571405 3.381476 40 H 2.428569 4.298326 4.212337 6.642486 2.695073 41 H 5.216978 2.584093 2.792374 10.794741 2.075035 42 H 2.902355 4.423353 2.547920 8.612471 2.053892 43 H 4.547814 2.080870 3.309300 8.819693 2.780863 44 H 4.471660 2.903085 2.087689 8.865803 3.314543 45 H 6.389703 4.341453 5.196642 11.701399 3.603637 46 H 5.248020 5.853283 7.153030 6.895246 5.307568 6 7 8 9 10 6 O 0.000000 7 N 3.289461 0.000000 8 N 8.165019 10.415679 0.000000 9 N 7.860705 9.548789 4.629930 0.000000 10 N 8.770208 10.530265 3.066509 2.264644 0.000000 11 N 6.255495 8.838382 2.325743 4.044590 3.715952 12 N 5.942393 8.245243 4.174179 2.463155 3.593172 13 C 2.441149 1.471909 9.733823 8.540127 9.719071 14 C 3.194990 3.831826 8.283453 6.223952 7.711495 15 C 2.853343 2.448421 8.718663 7.209654 8.404612 16 C 5.430890 6.594730 7.465979 4.110814 6.095194 17 C 8.004739 9.438177 6.052669 1.451243 3.643329 18 C 6.897714 7.884058 7.599277 3.497519 5.646055 19 C 7.973909 9.657975 6.733423 2.517401 4.714661 20 C 7.869239 9.160050 7.983556 3.674415 5.937068 21 C 1.202462 2.422060 9.264053 8.599700 9.659822 22 C 7.265060 9.562499 1.356086 3.528144 2.556209 23 C 6.964143 8.992523 3.651489 1.387468 2.301245 24 C 7.623222 9.659882 2.422029 2.208702 1.385186 25 C 8.834324 10.417220 4.278450 1.386063 1.307983 26 C 5.577184 8.194048 3.542283 3.567643 4.027869 27 H 9.301688 11.326603 6.656124 3.145551 4.770315 28 H 9.285585 10.056210 9.648810 5.105976 7.272869 29 H 3.017436 2.805958 11.163920 10.331078 11.525357 30 H 4.187156 1.018284 10.917001 9.762635 10.797633 31 H 3.623677 1.018090 11.166539 10.442375 11.425420 32 H 8.027074 10.372048 1.009306 5.507437 4.058962 33 H 8.889688 10.934930 1.008914 4.724858 2.783699 34 H 3.169942 2.165994 10.505763 8.934545 10.311824 35 H 3.769530 4.103319 9.228044 6.850095 8.521670 36 H 2.600224 4.217689 7.686434 5.983570 7.401073 37 H 3.911348 2.610113 9.329974 7.543442 8.761586 38 H 2.668460 2.692305 7.934893 6.911980 7.842800 39 H 5.525813 6.586907 8.423524 5.074673 7.125374 40 H 5.081435 6.777976 6.656298 3.695918 5.579675 41 H 9.051242 10.325920 6.613231 2.052336 3.869404 42 H 7.370224 7.908006 8.493460 4.343051 6.406391 43 H 7.179857 9.144981 6.237294 2.634719 4.697478 44 H 7.694626 9.086025 8.551491 4.518259 6.769041 45 H 9.705957 11.077931 5.191708 2.147068 2.125784 46 H 4.916260 7.785309 4.381055 4.489628 5.114772 11 12 13 14 15 11 N 0.000000 12 N 2.415598 0.000000 13 C 7.964942 7.135436 0.000000 14 C 6.470399 5.063190 2.560870 0.000000 15 C 7.077309 6.075122 1.532494 1.531242 0.000000 16 C 5.781499 3.608371 5.348785 2.789908 4.184839 17 C 5.205185 3.143979 8.352829 5.871917 7.008955 18 C 6.243570 3.941880 6.726615 4.181447 5.452319 19 C 5.500679 3.207333 8.418359 5.894601 7.238061 20 C 6.609231 4.207747 7.902411 5.354205 6.752351 21 C 7.364641 6.827129 1.538280 3.130059 2.542477 22 C 1.345309 2.819084 8.755639 7.124153 7.705987 23 C 2.680455 1.342379 7.984536 5.851671 6.771246 24 C 2.374043 2.443574 8.790699 6.864488 7.583462 25 C 4.431393 3.525586 9.529768 7.323010 8.151316 26 C 1.340528 1.338205 7.165104 5.460552 6.273553 27 H 5.696539 3.869470 10.066341 7.612983 8.950898 28 H 8.453307 6.081250 8.879472 6.418036 7.720154 29 H 9.204236 8.566209 2.400020 4.462410 3.875084 30 H 9.421730 8.682478 2.051353 4.059776 2.660599 31 H 9.531724 9.014324 2.076338 4.616395 3.355100 32 H 2.501176 4.710891 9.755878 8.531748 8.859805 33 H 3.228219 4.767594 10.308443 8.809056 9.208069 34 H 8.638769 7.573053 1.110201 2.724856 2.157853 35 H 7.337820 5.748188 2.765442 1.098232 2.177327 36 H 5.715620 4.441330 2.872767 1.093379 2.162292 37 H 7.839921 6.730505 2.139792 2.161720 1.098466 38 H 6.430666 5.741675 2.144528 2.167355 1.093463 39 H 6.605462 4.428282 5.255705 2.822168 4.311734 40 H 4.826802 2.658484 5.496394 3.041406 4.419824 41 H 6.062913 4.156178 9.281248 6.795267 7.896387 42 H 7.230095 4.989364 6.832773 4.390408 5.544734 43 H 4.727163 2.399144 7.867900 5.429302 6.785950 44 H 6.953273 4.550414 7.746143 5.275539 6.760821 45 H 5.510375 4.512963 10.216991 7.960052 8.785582 46 H 2.056453 2.059952 6.704239 5.197980 6.013254 16 17 18 19 20 16 C 0.000000 17 C 3.367319 0.000000 18 C 1.529781 2.348878 0.000000 19 C 3.199674 1.545401 2.376567 0.000000 20 C 2.582778 2.371954 1.546577 1.528444 0.000000 21 C 5.702599 8.578764 7.185697 8.518057 8.205354 22 C 6.157596 4.889843 6.324790 5.478243 6.693086 23 C 4.164383 2.560180 4.056084 3.152686 4.333146 24 C 5.455684 3.633356 5.328827 4.418409 5.654432 25 C 5.372166 2.520313 4.665779 3.738904 4.878531 26 C 4.607321 4.445738 5.176032 4.506800 5.496369 27 H 5.035990 2.835724 4.310268 1.935936 3.249018 28 H 3.888382 3.657737 2.637904 3.224000 1.949733 29 H 7.046570 10.165690 8.528238 9.965359 9.467308 30 H 6.723430 9.555855 7.900472 9.843015 9.234868 31 H 7.405292 10.334111 8.744629 10.472839 9.961769 32 H 7.996008 6.897860 8.284703 7.503654 8.714842 33 H 7.889057 6.169216 7.865392 7.020576 8.273746 34 H 5.373812 8.583448 6.742893 8.504595 7.824748 35 H 2.986208 6.304508 4.338703 6.133310 5.366358 36 H 2.871552 5.789983 4.370284 5.682419 5.361743 37 H 4.491093 7.232510 5.562824 7.576205 6.954653 38 H 4.488670 6.924226 5.694187 7.305443 7.029540 39 H 1.097528 4.212290 2.152084 3.730743 2.811923 40 H 1.094852 3.259525 2.169050 2.964332 2.848251 41 H 4.255114 1.096388 2.991307 2.169229 2.822417 42 H 2.157598 3.123797 1.098091 3.293062 2.178657 43 H 2.971152 2.159399 2.702289 1.095239 2.141088 44 H 2.696931 3.349915 2.214323 2.192865 1.099195 45 H 5.882764 2.784961 4.938567 4.088134 5.088228 46 H 4.699429 5.173159 5.525039 4.999480 5.824709 21 22 23 24 25 21 C 0.000000 22 C 8.328159 0.000000 23 C 7.829156 2.384580 0.000000 24 C 8.575461 1.410406 1.398043 0.000000 25 C 9.614454 3.512878 2.207560 2.117744 0.000000 26 C 6.611697 2.305227 2.217491 2.663094 4.355975 27 H 9.974707 5.558861 3.651335 4.582718 3.978169 28 H 9.437911 8.411927 6.028939 7.251509 6.061196 29 H 1.931694 10.213106 9.620425 10.442093 11.409014 30 H 3.321630 10.049273 9.337790 10.028871 10.601414 31 H 2.625716 10.331831 9.832869 10.502436 11.339745 32 H 9.166825 2.032876 4.414691 3.310414 5.251102 33 H 9.951010 2.044364 3.996207 2.623705 4.082734 34 H 2.145619 9.450232 8.467958 9.396614 10.009608 35 H 3.442106 8.020936 6.580811 7.697320 8.023976 36 H 2.863040 6.517434 5.405833 6.406716 7.125956 37 H 3.469037 8.334944 7.278926 8.083990 8.418663 38 H 2.727294 7.020766 6.363606 7.008805 7.735912 39 H 5.629845 7.096502 5.119575 6.449165 6.374656 40 H 5.558920 5.322955 3.448481 4.756958 5.014443 41 H 9.592051 5.570945 3.383281 4.215249 2.586492 42 H 7.505414 7.258321 5.023347 6.222109 5.362353 43 H 7.799453 4.926875 2.744461 4.087933 3.970247 44 H 7.970338 7.223579 4.951003 6.324867 5.797836 45 H 10.420812 4.547354 3.235081 3.175118 1.082751 46 H 5.972848 3.266317 3.206550 3.750398 5.391993 26 27 28 29 30 26 C 0.000000 27 H 4.927969 0.000000 28 H 7.389732 4.588448 0.000000 29 H 8.393696 11.449042 10.517723 0.000000 30 H 8.756720 11.594825 9.950420 3.545590 0.000000 31 H 8.890206 12.108485 10.866038 2.344931 1.636406 32 H 3.832843 7.454268 10.436342 11.044393 10.939311 33 H 4.342229 6.922400 9.818422 11.870232 11.368820 34 H 7.718391 10.186648 8.661090 2.250297 2.453556 35 H 6.234319 7.877796 6.235362 4.337136 4.235570 36 H 4.672415 7.236085 6.692928 4.384246 4.668404 37 H 7.058910 9.381991 7.673460 4.497816 2.382738 38 H 5.792514 8.929916 8.136396 4.355512 3.038198 39 H 5.357202 5.498694 3.871939 6.723523 6.701374 40 H 3.592701 4.580029 4.519757 7.032283 7.057919 41 H 5.423096 3.030784 3.571174 11.156858 10.374700 42 H 6.198445 5.181999 2.354187 8.722122 7.785144 43 H 3.621798 2.202244 4.050722 9.272392 9.432806 44 H 5.735066 3.627339 2.352308 9.083324 9.205600 45 H 5.418973 4.287247 5.949491 12.181431 11.179464 46 H 1.087667 5.474338 7.745049 7.673388 8.433076 31 32 33 34 35 31 H 0.000000 32 H 11.063047 0.000000 33 H 11.728446 1.738026 0.000000 34 H 2.487515 10.576919 11.092363 0.000000 35 H 4.760076 9.500256 9.766111 2.466731 0.000000 36 H 4.902574 7.872544 8.306514 3.142491 1.779550 37 H 3.564939 9.532352 9.727430 2.526330 2.562786 38 H 3.626920 8.021974 8.408178 3.053030 3.079312 39 H 7.309156 8.914951 8.896954 5.059848 2.605211 40 H 7.551648 7.143341 7.169554 5.636062 3.414990 41 H 11.244430 7.525309 6.585959 9.488047 7.182674 42 H 8.780788 9.188376 8.693838 6.764249 4.411784 43 H 9.914042 6.912162 6.667199 7.993262 5.721564 44 H 9.810820 9.211849 8.942711 7.551753 5.115162 45 H 12.027795 6.181345 4.854425 10.655583 8.604789 46 H 8.391242 4.480654 5.258942 7.218730 5.905390 36 37 38 39 40 36 H 0.000000 37 H 3.063329 0.000000 38 H 2.461689 1.767628 0.000000 39 H 2.952054 4.611311 4.842331 0.000000 40 H 2.718379 4.944740 4.550783 1.788934 0.000000 41 H 6.801361 8.018296 7.825057 5.031034 4.290698 42 H 4.822346 5.445260 5.897388 2.503862 3.068840 43 H 5.037278 7.269114 6.812783 3.493691 2.388729 44 H 5.210513 7.038632 7.151284 2.520212 2.903547 45 H 7.875041 8.941177 8.419771 6.854394 5.688491 46 H 4.267707 6.909318 5.598539 5.275210 3.637152 41 42 43 44 45 41 H 0.000000 42 H 3.492695 0.000000 43 H 3.041271 3.760757 0.000000 44 H 3.876424 2.767452 2.416262 0.000000 45 H 2.405639 5.470000 4.565878 6.094320 0.000000 46 H 6.206024 6.537546 3.995541 5.869205 6.439035 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.521671 -1.362521 -1.107748 2 8 0 3.906200 -2.172718 1.663216 3 8 0 2.622834 -4.131583 0.341041 4 8 0 -6.460544 0.956142 1.570567 5 8 0 1.609493 -1.654822 -1.064759 6 8 0 -4.460288 1.688811 0.930985 7 7 0 -6.407975 0.356992 -1.361029 8 7 0 3.006675 4.709059 -0.406963 9 7 0 3.098593 0.081134 -0.507547 10 7 0 3.997723 1.971868 -1.370856 11 7 0 1.521927 3.517559 0.929050 12 7 0 1.452733 1.104403 1.012716 13 6 0 -5.437731 -0.132203 -0.368140 14 6 0 -3.026069 -0.960709 -0.132509 15 6 0 -4.078942 -0.330538 -1.048503 16 6 0 -0.425530 -1.886332 0.272468 17 6 0 2.827084 -1.340946 -0.407156 18 6 0 0.830561 -2.570690 -0.269862 19 6 0 2.680218 -1.858608 1.041541 20 6 0 1.794486 -3.085225 0.824671 21 6 0 -5.366919 0.919383 0.752332 22 6 0 2.510424 3.520206 0.016514 23 6 0 2.431493 1.138214 0.094638 24 6 0 3.013027 2.287406 -0.449145 25 6 0 4.004705 0.663933 -1.379601 26 6 0 1.062388 2.335480 1.363248 27 1 0 4.259811 -1.352797 2.039982 28 1 0 2.051724 -4.878744 0.104549 29 1 0 -7.060484 0.220515 1.364591 30 1 0 -6.524893 -0.338634 -2.095424 31 1 0 -7.325740 0.508968 -0.947364 32 1 0 2.493838 5.544684 -0.167324 33 1 0 3.615708 4.724602 -1.211167 34 1 0 -5.737568 -1.091740 0.102959 35 1 0 -3.411242 -1.881008 0.326623 36 1 0 -2.759450 -0.259657 0.663053 37 1 0 -4.234962 -0.974604 -1.924552 38 1 0 -3.731104 0.640305 -1.412006 39 1 0 -0.973842 -2.598205 0.902673 40 1 0 -0.154264 -1.008437 0.867796 41 1 0 3.667601 -1.853314 -0.889936 42 1 0 0.536592 -3.400700 -0.925965 43 1 0 2.110715 -1.121897 1.618144 44 1 0 1.268761 -3.383288 1.742821 45 1 0 4.647487 0.046139 -1.994020 46 1 0 0.263580 2.388187 2.099554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2309371 0.1017207 0.0788171 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2557.8848114781 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31903430 A.U. after 12 cycles Convg = 0.4300D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000388883 RMS 0.000074823 Step number 19 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.51D-01 RLast= 9.83D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00206 0.00233 0.00268 0.00283 0.00294 Eigenvalues --- 0.00466 0.00474 0.00610 0.00737 0.01069 Eigenvalues --- 0.01304 0.01361 0.01852 0.02052 0.02174 Eigenvalues --- 0.02223 0.02267 0.02314 0.02360 0.02409 Eigenvalues --- 0.02461 0.02701 0.02744 0.03094 0.03195 Eigenvalues --- 0.03531 0.03724 0.03847 0.04101 0.04134 Eigenvalues --- 0.04290 0.04752 0.04879 0.05006 0.05066 Eigenvalues --- 0.05231 0.05367 0.05428 0.05569 0.05665 Eigenvalues --- 0.05722 0.05833 0.05946 0.06708 0.06881 Eigenvalues --- 0.07152 0.07663 0.08345 0.08403 0.10289 Eigenvalues --- 0.11076 0.11142 0.12292 0.12825 0.13700 Eigenvalues --- 0.14028 0.15552 0.15953 0.15977 0.15992 Eigenvalues --- 0.16001 0.16003 0.16023 0.16140 0.16188 Eigenvalues --- 0.16401 0.17224 0.17419 0.18218 0.19561 Eigenvalues --- 0.21024 0.21997 0.22213 0.22498 0.23570 Eigenvalues --- 0.23793 0.24374 0.24683 0.24962 0.25008 Eigenvalues --- 0.25186 0.25261 0.25544 0.25590 0.25666 Eigenvalues --- 0.26469 0.27126 0.27498 0.27838 0.28281 Eigenvalues --- 0.28443 0.30465 0.33900 0.34039 0.34249 Eigenvalues --- 0.34305 0.34337 0.34382 0.34556 0.34601 Eigenvalues --- 0.34621 0.34706 0.34827 0.35157 0.36114 Eigenvalues --- 0.39343 0.39560 0.39968 0.41240 0.41565 Eigenvalues --- 0.42930 0.43188 0.43945 0.43974 0.44173 Eigenvalues --- 0.44543 0.50290 0.50849 0.51080 0.51314 Eigenvalues --- 0.51339 0.52114 0.52995 0.54006 0.55498 Eigenvalues --- 0.56655 0.61034 0.62513 0.63958 0.71486 Eigenvalues --- 0.78902 0.981931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.09648 -0.02739 -0.02394 0.03219 -0.02377 DIIS coeff's: -0.11447 0.06090 Cosine: 0.510 > 0.500 Length: 1.662 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01564859 RMS(Int)= 0.00004273 Iteration 2 RMS(Cart)= 0.00008004 RMS(Int)= 0.00001824 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47204 0.00003 0.00001 0.00009 0.00010 3.47214 R2 3.47468 0.00009 0.00002 0.00018 0.00020 3.47489 R3 2.66457 0.00003 -0.00005 -0.00010 -0.00015 2.66442 R4 1.83144 -0.00001 -0.00003 -0.00000 -0.00003 1.83141 R5 2.68243 0.00003 0.00001 0.00032 0.00032 2.68275 R6 1.83249 0.00001 0.00002 0.00001 0.00004 1.83253 R7 2.58200 -0.00036 0.00018 -0.00017 0.00001 2.58201 R8 1.83557 0.00021 0.00008 0.00010 0.00018 1.83575 R9 2.68147 0.00004 -0.00021 0.00013 -0.00007 2.68140 R10 2.72371 0.00011 -0.00018 0.00018 -0.00000 2.72371 R11 2.27232 0.00017 -0.00007 0.00011 0.00005 2.27237 R12 2.78150 0.00015 0.00002 0.00035 0.00038 2.78188 R13 1.92428 0.00003 0.00001 0.00006 0.00006 1.92434 R14 1.92391 0.00004 0.00001 0.00007 0.00009 1.92400 R15 2.56263 0.00028 0.00026 0.00053 0.00080 2.56343 R16 1.90731 0.00019 0.00017 0.00023 0.00040 1.90772 R17 1.90657 0.00018 0.00017 0.00022 0.00039 1.90696 R18 2.74245 0.00023 0.00023 -0.00021 0.00002 2.74247 R19 2.62193 0.00026 0.00029 -0.00003 0.00026 2.62220 R20 2.61928 0.00003 0.00008 -0.00006 0.00002 2.61930 R21 2.61762 -0.00002 0.00004 0.00004 0.00008 2.61771 R22 2.47173 -0.00005 -0.00014 0.00004 -0.00011 2.47162 R23 2.54226 -0.00012 -0.00007 -0.00014 -0.00021 2.54206 R24 2.53323 -0.00004 -0.00004 0.00013 0.00009 2.53332 R25 2.53673 -0.00005 0.00004 -0.00011 -0.00007 2.53665 R26 2.52884 -0.00001 -0.00003 -0.00006 -0.00010 2.52874 R27 2.89599 -0.00003 0.00001 -0.00003 -0.00003 2.89597 R28 2.90693 0.00001 -0.00002 -0.00020 -0.00022 2.90671 R29 2.09798 -0.00002 0.00003 -0.00005 -0.00003 2.09795 R30 2.89363 -0.00002 -0.00003 -0.00000 -0.00004 2.89359 R31 2.07536 -0.00001 0.00003 -0.00000 0.00003 2.07538 R32 2.06619 0.00002 0.00004 0.00000 0.00004 2.06623 R33 2.07580 0.00002 -0.00001 0.00004 0.00003 2.07583 R34 2.06635 -0.00002 -0.00001 -0.00006 -0.00007 2.06628 R35 2.89087 0.00005 0.00003 0.00037 0.00040 2.89127 R36 2.07403 0.00001 0.00003 0.00001 0.00004 2.07406 R37 2.06897 -0.00009 -0.00003 -0.00007 -0.00010 2.06887 R38 2.92039 -0.00010 -0.00015 -0.00039 -0.00054 2.91985 R39 2.07187 0.00004 0.00011 0.00010 0.00021 2.07208 R40 2.92261 -0.00009 -0.00042 -0.00024 -0.00065 2.92195 R41 2.07509 -0.00003 -0.00000 -0.00015 -0.00015 2.07494 R42 2.88834 0.00015 -0.00004 0.00030 0.00025 2.88860 R43 2.06970 -0.00004 0.00005 0.00000 0.00005 2.06975 R44 2.07718 0.00001 0.00005 -0.00000 0.00005 2.07723 R45 2.66528 0.00004 -0.00000 0.00005 0.00005 2.66533 R46 2.64192 0.00006 0.00008 -0.00002 0.00006 2.64198 R47 2.04610 0.00008 0.00015 0.00009 0.00024 2.04634 R48 2.05539 0.00012 0.00017 0.00014 0.00031 2.05570 A1 1.72338 -0.00003 0.00000 -0.00006 -0.00006 1.72332 A2 1.87567 -0.00001 0.00063 -0.00024 0.00040 1.87607 A3 1.88323 0.00003 -0.00037 0.00021 -0.00016 1.88307 A4 1.92517 -0.00003 -0.00016 -0.00038 -0.00054 1.92463 A5 1.92698 0.00000 -0.00034 -0.00026 -0.00062 1.92636 A6 1.91255 0.00002 -0.00008 0.00006 -0.00002 1.91254 A7 1.94953 -0.00007 -0.00005 -0.00066 -0.00071 1.94882 A8 1.86660 0.00001 0.00002 -0.00009 -0.00007 1.86653 A9 2.05526 -0.00004 -0.00061 -0.00120 -0.00197 2.05329 A10 2.07525 -0.00001 -0.00048 -0.00105 -0.00168 2.07357 A11 2.07513 -0.00003 -0.00055 -0.00124 -0.00196 2.07316 A12 2.24797 0.00039 0.00035 -0.00112 -0.00076 2.24720 A13 2.18689 -0.00029 -0.00022 0.00100 0.00078 2.18767 A14 1.84111 -0.00010 -0.00006 0.00009 0.00003 1.84114 A15 1.80907 0.00003 0.00002 0.00009 0.00011 1.80919 A16 2.06386 -0.00006 -0.00010 0.00003 -0.00008 2.06378 A17 1.94836 0.00006 -0.00017 -0.00006 -0.00023 1.94813 A18 1.90498 0.00004 -0.00005 0.00026 0.00021 1.90519 A19 1.86971 0.00002 -0.00003 -0.00020 -0.00023 1.86948 A20 1.97737 -0.00003 0.00014 -0.00028 -0.00014 1.97723 A21 1.95092 -0.00007 -0.00007 -0.00011 -0.00017 1.95075 A22 1.89230 0.00003 0.00000 0.00014 0.00015 1.89245 A23 1.86940 0.00000 -0.00000 0.00017 0.00017 1.86957 A24 1.91291 0.00006 0.00006 0.00018 0.00024 1.91315 A25 1.90267 0.00003 -0.00004 0.00071 0.00068 1.90334 A26 1.90368 -0.00007 -0.00001 -0.00066 -0.00067 1.90301 A27 1.93243 -0.00001 -0.00002 0.00036 0.00033 1.93276 A28 1.91671 -0.00001 0.00003 -0.00039 -0.00036 1.91635 A29 1.89508 -0.00000 -0.00002 -0.00021 -0.00023 1.89485 A30 1.97941 -0.00005 -0.00014 -0.00003 -0.00018 1.97924 A31 1.87970 -0.00002 0.00002 -0.00015 -0.00012 1.87957 A32 1.89097 0.00004 -0.00005 -0.00003 -0.00008 1.89089 A33 1.91075 0.00007 0.00009 0.00060 0.00069 1.91144 A34 1.92360 -0.00003 0.00005 -0.00039 -0.00033 1.92326 A35 1.87616 -0.00001 0.00003 0.00001 0.00003 1.87619 A36 1.92924 -0.00001 0.00009 -0.00027 -0.00018 1.92906 A37 1.89438 -0.00002 0.00004 -0.00026 -0.00022 1.89416 A38 1.90439 -0.00002 0.00003 -0.00037 -0.00034 1.90405 A39 1.90034 0.00003 0.00015 0.00044 0.00059 1.90093 A40 1.92627 0.00002 -0.00043 0.00028 -0.00015 1.92612 A41 1.90884 -0.00001 0.00012 0.00018 0.00030 1.90914 A42 1.92328 0.00004 -0.00044 -0.00040 -0.00083 1.92245 A43 1.85333 0.00004 0.00041 0.00016 0.00055 1.85389 A44 1.92878 -0.00005 0.00061 0.00025 0.00086 1.92964 A45 1.99420 0.00013 0.00017 0.00006 0.00024 1.99444 A46 1.85881 -0.00010 -0.00024 0.00038 0.00014 1.85895 A47 1.90615 -0.00007 -0.00050 -0.00044 -0.00094 1.90521 A48 1.93370 0.00008 0.00010 -0.00070 -0.00060 1.93310 A49 1.83888 -0.00006 -0.00014 0.00024 0.00009 1.83897 A50 1.87073 -0.00002 -0.00011 0.00014 0.00003 1.87076 A51 1.99292 0.00008 -0.00002 0.00073 0.00072 1.99363 A52 1.90726 -0.00009 0.00012 -0.00030 -0.00018 1.90708 A53 1.91584 0.00001 0.00004 -0.00011 -0.00008 1.91576 A54 1.98810 -0.00002 -0.00051 0.00005 -0.00046 1.98764 A55 1.96887 -0.00003 -0.00024 -0.00050 -0.00074 1.96812 A56 1.94963 -0.00003 0.00052 -0.00004 0.00047 1.95010 A57 1.76286 -0.00006 -0.00049 -0.00022 -0.00072 1.76214 A58 1.89401 0.00007 0.00058 0.00053 0.00111 1.89512 A59 1.88935 0.00007 0.00009 0.00021 0.00031 1.88966 A60 1.94747 -0.00004 0.00002 -0.00036 -0.00035 1.94712 A61 1.87732 -0.00002 -0.00009 -0.00009 -0.00019 1.87713 A62 1.94315 0.00001 0.00016 0.00004 0.00020 1.94335 A63 1.76665 0.00006 -0.00011 0.00019 0.00008 1.76673 A64 1.96413 -0.00001 0.00013 0.00016 0.00029 1.96442 A65 1.95656 -0.00001 -0.00016 0.00007 -0.00008 1.95647 A66 2.09128 0.00010 0.00011 0.00011 0.00022 2.09150 A67 2.00176 -0.00002 -0.00021 -0.00010 -0.00032 2.00144 A68 2.18996 -0.00008 0.00008 -0.00010 -0.00003 2.18993 A69 2.07423 -0.00004 -0.00004 -0.00007 -0.00011 2.07412 A70 2.13267 0.00001 -0.00004 0.00004 0.00000 2.13267 A71 2.07610 0.00003 0.00007 0.00002 0.00010 2.07619 A72 2.25004 0.00015 0.00003 -0.00017 -0.00014 2.24991 A73 1.83118 -0.00001 -0.00009 -0.00001 -0.00010 1.83108 A74 2.20187 -0.00013 0.00008 0.00016 0.00024 2.20210 A75 2.30787 -0.00005 0.00002 0.00020 0.00022 2.30809 A76 1.94687 -0.00000 0.00005 -0.00008 -0.00003 1.94683 A77 2.02845 0.00005 -0.00008 -0.00012 -0.00020 2.02825 A78 1.99628 0.00008 0.00009 -0.00015 -0.00006 1.99622 A79 2.10041 -0.00007 -0.00026 -0.00006 -0.00032 2.10010 A80 2.18648 -0.00001 0.00018 0.00019 0.00036 2.18685 A81 2.24769 0.00006 0.00020 -0.00003 0.00017 2.24786 A82 2.01341 -0.00004 -0.00008 -0.00000 -0.00009 2.01332 A83 2.02209 -0.00001 -0.00012 0.00003 -0.00009 2.02200 D1 3.02883 -0.00005 0.00033 -0.01225 -0.01192 3.01691 D2 -1.13675 -0.00000 0.00031 -0.01125 -0.01094 -1.14769 D3 0.92986 -0.00003 0.00026 -0.01148 -0.01122 0.91865 D4 2.93038 0.00002 0.00143 0.00408 0.00552 2.93590 D5 0.84735 0.00000 0.00117 0.00387 0.00503 0.85238 D6 -1.23144 0.00003 0.00098 0.00401 0.00499 -1.22645 D7 1.48434 0.00001 -0.00192 -0.00458 -0.00649 1.47785 D8 -2.80236 -0.00009 -0.00303 -0.00516 -0.00821 -2.81057 D9 -0.66933 -0.00005 -0.00271 -0.00529 -0.00799 -0.67732 D10 -1.10632 -0.00005 0.00047 -0.00873 -0.00827 -1.11459 D11 -3.02903 -0.00009 0.00063 -0.00873 -0.00810 -3.03713 D12 1.10421 -0.00007 0.00078 -0.00878 -0.00799 1.09622 D13 -3.03706 -0.00002 0.00024 -0.00008 0.00016 -3.03690 D14 0.12398 0.00009 0.00091 0.00493 0.00584 0.12981 D15 -2.38816 -0.00021 0.00093 -0.00161 -0.00068 -2.38884 D16 -0.21979 -0.00000 0.00115 -0.00168 -0.00052 -0.22031 D17 1.84538 -0.00008 0.00112 -0.00198 -0.00086 1.84452 D18 1.94163 0.00008 -0.00180 0.00230 0.00048 1.94211 D19 -0.22208 -0.00003 -0.00174 0.00167 -0.00009 -0.22217 D20 -2.26201 -0.00000 -0.00167 0.00162 -0.00006 -2.26206 D21 1.08355 0.00005 0.00011 0.00256 0.00268 1.08622 D22 -3.08436 0.00001 -0.00001 0.00246 0.00246 -3.08190 D23 -1.02672 0.00001 0.00005 0.00238 0.00243 -1.02429 D24 -3.13438 0.00003 0.00005 0.00209 0.00214 -3.13225 D25 -1.01910 -0.00002 -0.00007 0.00199 0.00191 -1.01719 D26 1.03854 -0.00001 -0.00002 0.00191 0.00189 1.04043 D27 -0.21399 -0.00009 -0.00252 -0.00403 -0.00651 -0.22050 D28 2.94873 -0.00009 -0.00249 -0.00328 -0.00574 2.94299 D29 -2.93862 0.00012 0.00285 0.00518 0.00800 -2.93062 D30 0.22410 0.00012 0.00288 0.00592 0.00877 0.23287 D31 1.20852 0.00011 -0.00451 -0.00032 -0.00484 1.20368 D32 -0.87620 -0.00006 -0.00485 -0.00027 -0.00511 -0.88132 D33 -2.98217 0.00001 -0.00416 -0.00002 -0.00418 -2.98636 D34 -1.78510 0.00012 -0.00531 -0.00002 -0.00534 -1.79044 D35 2.41336 -0.00005 -0.00565 0.00002 -0.00562 2.40774 D36 0.30739 0.00003 -0.00496 0.00027 -0.00469 0.30271 D37 0.11967 0.00003 -0.00135 -0.00058 -0.00194 0.11774 D38 -3.03613 -0.00002 -0.00052 -0.00179 -0.00231 -3.03845 D39 3.13608 -0.00001 -0.00070 -0.00075 -0.00145 3.13463 D40 -0.01973 -0.00005 0.00014 -0.00195 -0.00182 -0.02155 D41 3.04477 0.00008 0.00016 0.00223 0.00239 3.04716 D42 -0.10129 0.00001 0.00112 -0.00058 0.00053 -0.10076 D43 0.02270 0.00005 -0.00053 0.00258 0.00206 0.02475 D44 -3.12336 -0.00002 0.00043 -0.00023 0.00020 -3.12316 D45 -3.13697 0.00003 -0.00015 0.00176 0.00161 -3.13536 D46 0.00096 -0.00001 -0.00056 0.00060 0.00003 0.00099 D47 -0.01468 -0.00003 0.00067 -0.00196 -0.00130 -0.01598 D48 3.13163 0.00005 -0.00033 0.00101 0.00067 3.13230 D49 -3.11396 0.00003 0.00009 0.00175 0.00184 -3.11212 D50 0.00720 0.00002 0.00006 0.00103 0.00109 0.00830 D51 -0.00041 -0.00005 0.00000 -0.00169 -0.00168 -0.00210 D52 -3.14110 0.00004 0.00049 0.00099 0.00147 -3.13963 D53 3.13483 -0.00004 0.00036 -0.00070 -0.00035 3.13449 D54 0.01025 0.00001 -0.00064 0.00074 0.00011 0.01036 D55 -0.00801 0.00003 0.00026 0.00078 0.00104 -0.00697 D56 3.13267 -0.00006 -0.00022 -0.00191 -0.00213 3.13054 D57 -3.04935 -0.00004 -0.00017 -0.00538 -0.00556 -3.05491 D58 -0.93219 0.00000 -0.00013 -0.00475 -0.00488 -0.93708 D59 1.09230 0.00000 -0.00011 -0.00484 -0.00496 1.08734 D60 1.16873 -0.00006 -0.00007 -0.00523 -0.00530 1.16343 D61 -2.99730 -0.00001 -0.00003 -0.00460 -0.00463 -3.00193 D62 -0.97281 -0.00001 -0.00001 -0.00469 -0.00470 -0.97751 D63 -0.88795 -0.00004 -0.00003 -0.00547 -0.00550 -0.89344 D64 1.22921 0.00001 0.00002 -0.00484 -0.00482 1.22439 D65 -3.02948 0.00001 0.00004 -0.00493 -0.00490 -3.03438 D66 1.27198 -0.00006 0.00010 -0.00042 -0.00032 1.27166 D67 -1.84890 0.00006 0.00081 0.00491 0.00572 -1.84317 D68 -2.92519 -0.00004 -0.00002 -0.00029 -0.00031 -2.92550 D69 0.23711 0.00008 0.00070 0.00504 0.00574 0.24285 D70 -0.85485 -0.00004 -0.00005 -0.00007 -0.00013 -0.85498 D71 2.30745 0.00008 0.00066 0.00526 0.00592 2.31337 D72 3.00676 0.00005 0.00026 0.00220 0.00246 3.00922 D73 0.90711 0.00005 0.00026 0.00199 0.00225 0.90936 D74 -1.15303 0.00004 0.00014 0.00185 0.00199 -1.15104 D75 0.90718 -0.00002 0.00029 0.00097 0.00125 0.90843 D76 -1.19247 -0.00001 0.00028 0.00075 0.00104 -1.19143 D77 3.03058 -0.00003 0.00016 0.00062 0.00078 3.03136 D78 -1.18542 -0.00001 0.00031 0.00125 0.00156 -1.18386 D79 2.99812 0.00000 0.00030 0.00104 0.00135 2.99947 D80 0.93798 -0.00001 0.00019 0.00090 0.00109 0.93907 D81 1.09966 -0.00003 0.00112 -0.00172 -0.00059 1.09907 D82 -3.11077 -0.00000 0.00099 -0.00142 -0.00043 -3.11120 D83 -0.95774 0.00000 0.00112 -0.00128 -0.00015 -0.95790 D84 -3.10409 -0.00004 0.00132 -0.00193 -0.00060 -3.10469 D85 -1.03134 -0.00001 0.00120 -0.00163 -0.00044 -1.03178 D86 1.12169 -0.00000 0.00133 -0.00149 -0.00016 1.12152 D87 -1.00872 -0.00002 0.00130 -0.00126 0.00005 -1.00867 D88 1.06403 0.00002 0.00117 -0.00096 0.00021 1.06425 D89 -3.06612 0.00002 0.00130 -0.00082 0.00049 -3.06564 D90 2.68534 -0.00010 -0.00104 0.00015 -0.00089 2.68444 D91 0.56982 -0.00002 -0.00019 0.00086 0.00068 0.57050 D92 -1.41426 -0.00009 -0.00029 0.00054 0.00026 -1.41400 D93 -1.47418 0.00006 -0.00118 -0.00021 -0.00140 -1.47558 D94 2.69348 0.00014 -0.00033 0.00050 0.00018 2.69366 D95 0.70940 0.00007 -0.00043 0.00018 -0.00024 0.70916 D96 0.60526 -0.00003 -0.00172 -0.00000 -0.00173 0.60354 D97 -1.51026 0.00005 -0.00087 0.00072 -0.00016 -1.51041 D98 2.78885 -0.00002 -0.00097 0.00039 -0.00058 2.78827 D99 -1.42271 0.00002 0.00180 -0.00088 0.00092 -1.42180 D100 0.56977 0.00002 0.00165 -0.00104 0.00061 0.57037 D101 2.66144 0.00004 0.00146 -0.00077 0.00069 2.66213 D102 2.73469 -0.00008 0.00179 -0.00061 0.00118 2.73586 D103 -1.55602 -0.00009 0.00164 -0.00076 0.00087 -1.55515 D104 0.53565 -0.00007 0.00145 -0.00050 0.00095 0.53660 D105 0.58630 -0.00003 0.00162 -0.00066 0.00096 0.58726 D106 2.57878 -0.00003 0.00146 -0.00081 0.00065 2.57943 D107 -1.61274 -0.00001 0.00128 -0.00054 0.00073 -1.61200 D108 -0.75779 0.00002 0.00020 0.00010 0.00030 -0.75749 D109 -2.80222 0.00004 0.00026 0.00046 0.00072 -2.80150 D110 1.38391 0.00001 0.00024 0.00013 0.00037 1.38428 D111 1.37123 -0.00005 -0.00083 -0.00023 -0.00105 1.37018 D112 -0.67320 -0.00003 -0.00077 0.00013 -0.00063 -0.67383 D113 -2.77025 -0.00006 -0.00078 -0.00020 -0.00098 -2.77123 D114 -2.92435 0.00003 -0.00037 0.00034 -0.00003 -2.92438 D115 1.31440 0.00005 -0.00031 0.00070 0.00040 1.31480 D116 -0.78265 0.00002 -0.00033 0.00037 0.00004 -0.78261 D117 -0.02992 -0.00003 -0.00084 -0.00171 -0.00255 -0.03248 D118 3.11547 0.00000 -0.00041 -0.00051 -0.00092 3.11455 D119 3.13282 -0.00003 -0.00082 -0.00096 -0.00178 3.13104 D120 -0.00498 0.00001 -0.00038 0.00024 -0.00014 -0.00512 D121 0.01230 0.00004 0.00026 0.00091 0.00117 0.01348 D122 -3.13231 0.00001 -0.00008 -0.00005 -0.00013 -3.13245 D123 3.14020 -0.00000 0.00107 -0.00026 0.00081 3.14101 D124 -0.00442 -0.00003 0.00072 -0.00122 -0.00050 -0.00491 Item Value Threshold Converged? Maximum Force 0.000389 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.067431 0.010000 NO RMS Displacement 0.015664 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.147480 0.000000 3 O 5.190523 2.688250 0.000000 4 O 6.075532 10.813152 10.479265 0.000000 5 O 3.144072 3.603105 3.021887 8.870584 0.000000 6 O 4.697916 9.216624 9.170913 2.224327 7.193146 7 N 5.187622 11.034788 10.235693 2.991974 8.265574 8 N 7.604821 7.243348 8.879682 10.336013 6.548242 9 N 4.875987 3.232026 4.322187 9.799505 2.353323 10 N 6.455614 5.134580 6.484451 10.886667 4.354795 11 N 6.090896 6.218839 7.749938 8.360880 5.539425 12 N 4.394276 4.153255 5.406945 7.896538 3.450452 13 C 4.171175 9.772164 9.031858 2.446947 7.238429 14 C 1.837375 7.261440 6.497657 4.283434 4.776693 15 C 2.758548 8.626389 7.832196 3.766259 5.835273 16 C 1.838830 4.558554 3.787136 6.788825 2.445705 17 C 4.403939 2.477785 2.894793 9.753936 1.418936 18 C 2.774025 3.653734 2.453502 8.299697 1.441323 19 C 4.745440 1.409948 2.379242 9.563590 2.371825 20 C 4.207137 2.447949 1.419651 9.213913 2.376817 21 C 4.839628 9.798794 9.453845 1.366342 7.641607 22 C 6.426329 6.090878 7.658542 9.419921 5.360789 23 C 4.823560 3.953202 5.278314 8.985004 3.130361 24 C 5.855934 5.015997 6.477994 9.746554 4.228759 25 C 5.894414 4.158160 5.276985 10.856555 3.350628 26 C 5.129602 5.346360 6.730670 7.604606 4.696494 27 H 6.583404 0.969139 3.643983 10.960229 4.091384 28 H 5.161667 3.629595 0.969735 10.425222 3.461722 29 H 6.265888 11.218474 10.666705 0.971436 9.188710 30 H 5.206480 11.240132 10.215874 3.887014 8.305518 31 H 6.101532 11.831175 11.062092 2.697435 9.188258 32 H 8.038129 8.058540 9.688815 10.165327 7.305717 33 H 7.963604 7.478267 9.044329 11.075197 6.688222 34 H 4.396925 9.834961 8.914267 2.620911 7.462877 35 H 2.428906 7.452666 6.451590 4.343706 5.219205 36 H 2.425261 6.997135 6.632031 3.996000 4.893555 37 H 2.862074 8.978613 7.893137 4.570840 5.946626 38 H 2.996522 8.685319 8.132043 4.056530 5.810839 39 H 2.422502 4.958113 3.952039 6.568021 3.381583 40 H 2.428364 4.298702 4.212904 6.628138 2.694448 41 H 5.216607 2.581848 2.789677 10.780870 2.075690 42 H 2.902280 4.422537 2.547457 8.611835 2.053853 43 H 4.548372 2.081148 3.309601 8.801268 2.781847 44 H 4.472758 2.902593 2.088000 8.860520 3.314648 45 H 6.394318 4.335559 5.193907 11.685684 3.607599 46 H 5.228197 5.863801 7.153590 6.838723 5.299492 6 7 8 9 10 6 O 0.000000 7 N 3.286998 0.000000 8 N 8.126088 10.366801 0.000000 9 N 7.831492 9.527709 4.630363 0.000000 10 N 8.740979 10.502508 3.067071 2.264563 0.000000 11 N 6.204059 8.780614 2.325936 4.044587 3.716025 12 N 5.896334 8.203081 4.174629 2.463164 3.593245 13 C 2.441047 1.472107 9.699959 8.524504 9.700055 14 C 3.192142 3.832269 8.272459 6.217918 7.706707 15 C 2.853646 2.448754 8.691690 7.195591 8.389262 16 C 5.417028 6.595251 7.465003 4.110013 6.096307 17 C 7.980483 9.427656 6.053054 1.451254 3.643628 18 C 6.883504 7.887475 7.598947 3.496870 5.647131 19 C 7.948275 9.650601 6.733333 2.517366 4.713194 20 C 7.851188 9.163537 7.983445 3.673940 5.936435 21 C 1.202486 2.421919 9.226694 8.575875 9.634546 22 C 7.222968 9.514318 1.356508 3.528172 2.556399 23 C 6.926778 8.958712 3.651827 1.387607 2.301282 24 C 7.587492 9.623504 2.422418 2.208752 1.385231 25 C 8.807796 10.396986 4.278970 1.386072 1.307927 26 C 5.523081 8.139584 3.542538 3.567526 4.027827 27 H 9.274186 11.316091 6.655231 3.142598 4.762498 28 H 9.276064 10.073978 9.650885 5.107812 7.275176 29 H 3.017374 2.807645 11.127380 10.312434 11.503277 30 H 4.185667 1.018318 10.872746 9.748444 10.775894 31 H 3.619423 1.018135 11.113476 10.420066 11.395363 32 H 7.982711 10.312092 1.009519 5.506759 4.058748 33 H 8.852750 10.887299 1.009119 4.724728 2.784071 34 H 3.171394 2.166063 10.481994 8.928585 10.302059 35 H 3.766406 4.105879 9.222543 6.851798 8.523229 36 H 2.595380 4.215578 7.675984 5.973321 7.393733 37 H 3.911966 2.612532 9.304993 7.534438 8.750270 38 H 2.670626 2.690199 7.899462 6.888960 7.818805 39 H 5.515053 6.594447 8.422449 5.074309 7.126382 40 H 5.059574 6.768557 6.654973 3.694928 5.579896 41 H 9.028662 10.318690 6.614015 2.052528 3.869701 42 H 7.361745 7.919402 8.493028 4.342318 6.407925 43 H 7.151572 9.133444 6.237848 2.635740 4.696839 44 H 7.678226 9.092998 8.552023 4.518274 6.768611 45 H 9.683881 11.065066 5.192523 2.146990 2.126041 46 H 4.850562 7.720846 4.381367 4.489655 5.114880 11 12 13 14 15 11 N 0.000000 12 N 2.415690 0.000000 13 C 7.921522 7.101564 0.000000 14 C 6.450450 5.043436 2.560696 0.000000 15 C 7.039977 6.043421 1.532480 1.531223 0.000000 16 C 5.775504 3.599577 5.348625 2.789958 4.184131 17 C 5.204625 3.143024 8.344645 5.868652 7.001039 18 C 6.239534 3.935806 6.728566 4.182325 5.453150 19 C 5.502411 3.210651 8.412691 5.892774 7.232375 20 C 6.609000 4.207541 7.904737 5.355513 6.753164 21 C 7.316522 6.786262 1.538164 3.126469 2.542222 22 C 1.345199 2.819136 8.720822 7.110472 7.676755 23 C 2.680318 1.342339 7.958845 5.839598 6.747990 24 C 2.374038 2.443714 8.764556 6.854936 7.561286 25 C 4.431435 3.525648 9.515749 7.319685 8.139664 26 C 1.340574 1.338154 7.122152 5.437596 6.235041 27 H 5.704600 3.881421 10.059894 7.612690 8.944426 28 H 8.453955 6.081397 8.892284 6.424534 7.730324 29 H 9.159460 8.531367 2.399456 4.459012 3.874017 30 H 9.369238 8.646454 2.051543 4.062856 2.662227 31 H 9.470492 8.970638 2.076070 4.616320 3.355118 32 H 2.500240 4.710051 9.713512 8.515451 8.825289 33 H 3.227418 4.767101 10.275514 8.798031 9.181548 34 H 8.607147 7.550692 1.110187 2.727088 2.157939 35 H 7.324935 5.737513 2.766047 1.098246 2.177562 36 H 5.696244 4.418867 2.871544 1.093401 2.162029 37 H 7.805126 6.703027 2.139699 2.162223 1.098482 38 H 6.383652 5.700548 2.144432 2.167071 1.093428 39 H 6.600043 4.421195 5.261031 2.824531 4.315683 40 H 4.821574 2.650273 5.488730 3.038248 4.412570 41 H 6.063137 4.156212 9.275531 6.793183 7.890637 42 H 7.224936 4.982206 6.840329 4.393163 5.550365 43 H 4.730034 2.404833 7.859291 5.426836 6.778266 44 H 6.954490 4.551965 7.751480 5.278690 6.764240 45 H 5.510571 4.512994 10.208660 7.960054 8.779216 46 H 2.056568 2.059983 6.651617 5.167590 5.966149 16 17 18 19 20 16 C 0.000000 17 C 3.366824 0.000000 18 C 1.529994 2.348340 0.000000 19 C 3.199733 1.545116 2.376480 0.000000 20 C 2.583264 2.371136 1.546231 1.528579 0.000000 21 C 5.693154 8.560713 7.177242 8.500073 8.194913 22 C 6.154694 4.889629 6.322875 5.478614 6.692681 23 C 4.160677 2.559845 4.053356 3.154067 4.332894 24 C 5.454412 3.633362 5.328042 4.418263 5.654038 25 C 5.373526 2.520840 4.667088 3.737566 4.877982 26 C 4.598810 4.444818 5.170343 4.509502 5.496152 27 H 5.037931 2.832327 4.310113 1.936121 3.249903 28 H 3.891240 3.659594 2.641072 3.224436 1.949791 29 H 7.041803 10.153695 8.525547 9.954873 9.464631 30 H 6.730342 9.553006 7.911452 9.844204 9.247049 31 H 7.405520 10.322992 8.748106 10.464865 9.965445 32 H 7.992036 6.896933 8.281821 7.503498 8.713767 33 H 7.887693 6.169150 7.864607 7.020096 8.273136 34 H 5.380548 8.584436 6.752183 8.509474 7.836594 35 H 2.993073 6.309265 4.346794 6.140839 5.376747 36 H 2.865107 5.780848 4.364243 5.672938 5.354726 37 H 4.495461 7.230656 5.569981 7.577352 6.962580 38 H 4.482450 6.907809 5.688262 7.290762 7.022177 39 H 1.097548 4.212294 2.152722 3.731486 2.813383 40 H 1.094796 3.258841 2.169086 2.964315 2.848909 41 H 4.254944 1.096498 2.991021 2.168370 2.821059 42 H 2.157593 3.123336 1.098012 3.293065 2.178238 43 H 2.971655 2.159993 2.702742 1.095266 2.141456 44 H 2.698152 3.349350 2.214243 2.192946 1.099222 45 H 5.885603 2.785563 4.941136 4.085749 5.087339 46 H 4.687577 5.172155 5.517457 5.003440 5.824723 21 22 23 24 25 21 C 0.000000 22 C 8.288881 0.000000 23 C 7.796583 2.384484 0.000000 24 C 8.543546 1.410431 1.398076 0.000000 25 C 9.592835 3.513007 2.207703 2.117829 0.000000 26 C 6.562515 2.305119 2.217243 2.663046 4.355905 27 H 9.955710 5.560841 3.655100 4.581289 3.969428 28 H 9.436621 8.413280 6.030236 7.253290 6.063681 29 H 1.931422 10.176337 9.592782 10.413627 11.391674 30 H 3.321471 10.006238 9.310190 9.998240 10.587892 31 H 2.624142 10.280350 9.797399 10.463624 11.317907 32 H 9.122658 2.032250 4.413805 3.309807 5.250654 33 H 9.915265 2.043927 3.995787 2.623462 4.082891 34 H 2.145634 9.426135 8.452825 9.380628 10.004690 35 H 3.438028 8.013715 6.576726 7.694597 8.027524 36 H 2.857694 6.503713 5.391063 6.395485 7.118811 37 H 3.469054 8.308306 7.259851 8.065356 8.411911 38 H 2.729051 6.982277 6.330934 6.977440 7.715552 39 H 5.624117 7.093826 5.116684 6.448086 6.376030 40 H 5.541970 5.320127 3.445052 4.755432 5.014936 41 H 9.576009 5.571278 3.383594 4.215599 2.586881 42 H 7.502546 7.255923 5.020082 6.221167 5.364124 43 H 7.778628 4.928106 2.747150 4.088678 3.969844 44 H 7.961940 7.224099 4.951762 6.325136 5.797393 45 H 10.404086 4.547715 3.235261 3.175394 1.082877 46 H 5.913014 3.266324 3.206462 3.750504 5.392062 26 27 28 29 30 26 C 0.000000 27 H 4.939826 0.000000 28 H 7.389785 4.586447 0.000000 29 H 8.349911 11.438651 10.524593 0.000000 30 H 8.708093 11.593009 9.978053 3.545522 0.000000 31 H 8.833214 12.097234 10.884738 2.346800 1.636426 32 H 3.831912 7.456253 10.436979 11.000072 10.883186 33 H 4.341472 6.920051 9.820278 11.835057 11.325450 34 H 7.687651 10.192632 8.681993 2.248140 2.452790 35 H 6.219719 7.887994 6.249629 4.333066 4.240925 36 H 4.648430 7.228871 6.690207 4.379750 4.668988 37 H 7.023960 9.381894 7.692136 4.496463 2.386636 38 H 5.744278 8.913024 8.138974 4.356077 3.036861 39 H 5.349792 5.502345 3.874863 6.723090 6.715664 40 H 3.585133 4.582810 4.521949 7.020695 7.054878 41 H 5.423091 3.024166 3.572638 11.147108 10.375570 42 H 6.191382 5.181289 2.358657 8.724758 7.804351 43 H 3.626147 2.205081 4.050947 9.258671 9.429479 44 H 5.736646 3.630329 2.349667 9.083227 9.221332 45 H 5.418959 4.274111 5.952119 12.169183 11.173817 46 H 1.087829 5.490966 7.744495 7.620019 8.374668 31 32 33 34 35 31 H 0.000000 32 H 10.998336 0.000000 33 H 11.676920 1.737379 0.000000 34 H 2.487655 10.544912 11.069040 0.000000 35 H 4.762366 9.489216 9.760480 2.469934 0.000000 36 H 4.899462 7.858398 8.296106 3.144888 1.779431 37 H 3.567168 9.498717 9.702674 2.524354 2.563232 38 H 3.624689 7.979106 8.373353 3.053204 3.079307 39 H 7.316685 8.911094 8.895581 5.072380 2.615231 40 H 7.541474 7.139667 7.167851 5.636964 3.419593 41 H 11.236795 7.524997 6.586358 9.491289 7.188480 42 H 8.792698 9.184812 8.692949 6.777642 4.420485 43 H 9.901376 6.912869 6.667463 7.995502 5.728294 44 H 9.818106 9.211841 8.942739 7.567119 5.127793 45 H 12.013549 6.181266 4.855068 10.655749 8.611400 46 H 8.323895 4.479715 5.258163 7.179137 5.883747 36 37 38 39 40 36 H 0.000000 37 H 3.063590 0.000000 38 H 2.461426 1.767633 0.000000 39 H 2.946540 4.620514 4.840948 0.000000 40 H 2.708851 4.942431 4.537199 1.789097 0.000000 41 H 6.793105 8.019026 7.810761 5.031318 4.290224 42 H 4.818312 5.457667 5.897052 2.504309 3.068695 43 H 5.027364 7.267838 6.796346 3.494367 2.389295 44 H 5.204745 7.049059 7.146707 2.522413 2.905314 45 H 7.870362 8.940405 8.405043 6.857083 5.689993 46 H 4.236098 6.866003 5.542227 5.264539 3.626855 41 42 43 44 45 41 H 0.000000 42 H 3.492634 0.000000 43 H 3.041211 3.761135 0.000000 44 H 3.875025 2.766996 2.416615 0.000000 45 H 2.405687 5.473600 4.564519 6.093169 0.000000 46 H 6.206113 6.527953 4.001366 5.871502 6.439127 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.514005 -1.380806 -1.111978 2 8 0 3.915787 -2.156126 1.664305 3 8 0 2.648589 -4.121452 0.338262 4 8 0 -6.445171 0.936924 1.575737 5 8 0 1.618046 -1.651390 -1.064797 6 8 0 -4.440438 1.665070 0.944486 7 7 0 -6.391479 0.368350 -1.361226 8 7 0 2.967778 4.721697 -0.400379 9 7 0 3.093722 0.094231 -0.505049 10 7 0 3.984741 1.992154 -1.360747 11 7 0 1.480511 3.517692 0.921886 12 7 0 1.428837 1.103935 1.003537 13 6 0 -5.426557 -0.138707 -0.371823 14 6 0 -3.019570 -0.980608 -0.137778 15 6 0 -4.067931 -0.339937 -1.051630 16 6 0 -0.416544 -1.898241 0.269737 17 6 0 2.832569 -1.329844 -0.405313 18 6 0 0.845175 -2.573638 -0.271361 19 6 0 2.688036 -1.849227 1.042698 20 6 0 1.811700 -3.082266 0.823152 21 6 0 -5.349987 0.900547 0.759565 22 6 0 2.476189 3.528424 0.017413 23 6 0 2.414165 1.145943 0.092910 24 6 0 2.991617 2.299815 -0.445370 25 6 0 4.000698 0.684367 -1.371266 26 6 0 1.027070 2.331801 1.352225 27 1 0 4.267435 -1.333370 2.036658 28 1 0 2.084017 -4.875233 0.107050 29 1 0 -7.047352 0.204695 1.363828 30 1 0 -6.514132 -0.319601 -2.101935 31 1 0 -7.308102 0.524381 -0.946428 32 1 0 2.442807 5.551961 -0.167578 33 1 0 3.577537 4.741831 -1.204188 34 1 0 -5.734590 -1.100839 0.088536 35 1 0 -3.409276 -1.902278 0.314767 36 1 0 -2.751962 -0.285767 0.662914 37 1 0 -4.226310 -0.977631 -1.931928 38 1 0 -3.714582 0.631321 -1.408542 39 1 0 -0.961406 -2.613953 0.898619 40 1 0 -0.152051 -1.018734 0.865631 41 1 0 3.677803 -1.836099 -0.886555 42 1 0 0.557692 -3.405060 -0.928415 43 1 0 2.112826 -1.117590 1.620147 44 1 0 1.287622 -3.385757 1.740498 45 1 0 4.652192 0.071454 -1.981607 46 1 0 0.220870 2.377970 2.081116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2307907 0.1022253 0.0790894 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2559.3239072536 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31903885 A.U. after 10 cycles Convg = 0.6558D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000454699 RMS 0.000074230 Step number 20 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.34D-01 RLast= 4.16D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00194 0.00228 0.00251 0.00281 0.00304 Eigenvalues --- 0.00438 0.00453 0.00545 0.00724 0.00916 Eigenvalues --- 0.01292 0.01367 0.01852 0.02019 0.02164 Eigenvalues --- 0.02223 0.02298 0.02338 0.02359 0.02404 Eigenvalues --- 0.02611 0.02738 0.03021 0.03100 0.03419 Eigenvalues --- 0.03605 0.03731 0.03843 0.04097 0.04141 Eigenvalues --- 0.04362 0.04752 0.04881 0.04970 0.05082 Eigenvalues --- 0.05235 0.05391 0.05506 0.05662 0.05665 Eigenvalues --- 0.05735 0.05885 0.05951 0.06714 0.06838 Eigenvalues --- 0.07148 0.07697 0.08360 0.08398 0.10228 Eigenvalues --- 0.11082 0.11115 0.12286 0.12828 0.13716 Eigenvalues --- 0.14093 0.15594 0.15943 0.15991 0.16000 Eigenvalues --- 0.16002 0.16009 0.16052 0.16148 0.16275 Eigenvalues --- 0.16421 0.17387 0.17969 0.18272 0.20088 Eigenvalues --- 0.20983 0.22001 0.22242 0.22575 0.23583 Eigenvalues --- 0.23858 0.24375 0.24627 0.24957 0.25013 Eigenvalues --- 0.25224 0.25303 0.25566 0.25627 0.25666 Eigenvalues --- 0.26438 0.26879 0.27508 0.27847 0.28339 Eigenvalues --- 0.28625 0.31249 0.33910 0.34058 0.34249 Eigenvalues --- 0.34304 0.34348 0.34386 0.34553 0.34604 Eigenvalues --- 0.34616 0.34673 0.34830 0.35320 0.36028 Eigenvalues --- 0.39437 0.39621 0.40007 0.41342 0.41696 Eigenvalues --- 0.42859 0.43223 0.43943 0.43971 0.44182 Eigenvalues --- 0.44912 0.50286 0.50819 0.51006 0.51318 Eigenvalues --- 0.51410 0.52017 0.53008 0.53996 0.55527 Eigenvalues --- 0.56543 0.61030 0.62377 0.63779 0.71248 Eigenvalues --- 0.77999 0.980501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.455 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.97409 0.06049 -0.01098 -0.05068 0.02708 Cosine: 0.986 > 0.500 Length: 0.983 GDIIS step was calculated using 5 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.00621694 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000229 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47214 0.00001 -0.00001 0.00012 0.00011 3.47225 R2 3.47489 0.00005 -0.00001 0.00022 0.00022 3.47510 R3 2.66442 0.00006 0.00004 -0.00008 -0.00004 2.66438 R4 1.83141 0.00004 -0.00001 0.00004 0.00004 1.83144 R5 2.68275 -0.00009 -0.00005 0.00019 0.00014 2.68289 R6 1.83253 -0.00002 0.00000 -0.00002 -0.00002 1.83251 R7 2.58201 -0.00032 0.00000 -0.00014 -0.00013 2.58188 R8 1.83575 0.00013 0.00001 0.00018 0.00020 1.83594 R9 2.68140 0.00004 -0.00003 0.00012 0.00010 2.68150 R10 2.72371 0.00016 0.00001 0.00019 0.00020 2.72390 R11 2.27237 0.00012 0.00000 0.00006 0.00006 2.27243 R12 2.78188 0.00003 -0.00001 0.00024 0.00024 2.78212 R13 1.92434 0.00001 0.00000 0.00004 0.00004 1.92438 R14 1.92400 0.00001 -0.00000 0.00006 0.00006 1.92405 R15 2.56343 0.00021 0.00003 0.00058 0.00061 2.56403 R16 1.90772 0.00008 0.00002 0.00029 0.00031 1.90803 R17 1.90696 0.00008 0.00002 0.00028 0.00030 1.90726 R18 2.74247 0.00025 0.00011 -0.00010 0.00000 2.74248 R19 2.62220 0.00015 0.00004 0.00030 0.00034 2.62254 R20 2.61930 0.00001 0.00000 0.00005 0.00005 2.61934 R21 2.61771 -0.00005 -0.00000 0.00003 0.00003 2.61773 R22 2.47162 -0.00001 -0.00002 -0.00012 -0.00014 2.47149 R23 2.54206 -0.00008 -0.00002 -0.00017 -0.00019 2.54187 R24 2.53332 -0.00004 -0.00002 0.00004 0.00003 2.53334 R25 2.53665 -0.00006 0.00000 -0.00009 -0.00009 2.53656 R26 2.52874 0.00004 -0.00000 -0.00008 -0.00008 2.52866 R27 2.89597 -0.00000 -0.00001 0.00002 0.00001 2.89598 R28 2.90671 0.00009 0.00002 -0.00006 -0.00004 2.90667 R29 2.09795 -0.00001 0.00000 -0.00001 -0.00001 2.09794 R30 2.89359 -0.00002 -0.00001 -0.00003 -0.00004 2.89356 R31 2.07538 -0.00001 0.00001 0.00002 0.00003 2.07541 R32 2.06623 -0.00001 -0.00000 0.00000 -0.00000 2.06623 R33 2.07583 0.00002 0.00000 0.00005 0.00005 2.07588 R34 2.06628 -0.00000 0.00000 -0.00004 -0.00004 2.06624 R35 2.89127 -0.00004 -0.00002 0.00004 0.00002 2.89129 R36 2.07406 -0.00000 0.00002 -0.00001 0.00001 2.07407 R37 2.06887 -0.00005 -0.00003 -0.00003 -0.00006 2.06880 R38 2.91985 0.00008 0.00003 -0.00055 -0.00052 2.91933 R39 2.07208 -0.00001 0.00001 0.00016 0.00016 2.07224 R40 2.92195 -0.00000 -0.00001 -0.00025 -0.00026 2.92169 R41 2.07494 0.00001 0.00000 -0.00007 -0.00007 2.07488 R42 2.88860 0.00017 0.00005 0.00024 0.00029 2.88889 R43 2.06975 -0.00004 0.00001 -0.00002 -0.00001 2.06974 R44 2.07723 -0.00002 0.00001 -0.00005 -0.00004 2.07719 R45 2.66533 -0.00000 0.00000 0.00002 0.00002 2.66535 R46 2.64198 0.00006 0.00002 0.00010 0.00011 2.64210 R47 2.04634 -0.00000 0.00001 0.00015 0.00016 2.04651 R48 2.05570 0.00001 0.00001 0.00020 0.00021 2.05591 A1 1.72332 -0.00012 -0.00006 -0.00028 -0.00035 1.72297 A2 1.87607 -0.00009 0.00012 -0.00005 0.00007 1.87614 A3 1.88307 0.00003 -0.00006 -0.00014 -0.00020 1.88286 A4 1.92463 0.00003 -0.00001 -0.00026 -0.00028 1.92435 A5 1.92636 0.00011 0.00004 -0.00034 -0.00031 1.92605 A6 1.91254 -0.00004 -0.00001 -0.00029 -0.00030 1.91223 A7 1.94882 -0.00002 0.00000 -0.00054 -0.00054 1.94828 A8 1.86653 0.00002 -0.00001 -0.00004 -0.00004 1.86649 A9 2.05329 -0.00002 -0.00013 -0.00105 -0.00120 2.05209 A10 2.07357 -0.00001 -0.00012 -0.00084 -0.00098 2.07259 A11 2.07316 -0.00003 -0.00013 -0.00106 -0.00121 2.07196 A12 2.24720 0.00045 0.00006 0.00035 0.00041 2.24761 A13 2.18767 -0.00035 -0.00002 -0.00018 -0.00020 2.18747 A14 1.84114 -0.00011 -0.00001 -0.00008 -0.00009 1.84105 A15 1.80919 -0.00001 -0.00001 0.00003 0.00002 1.80921 A16 2.06378 -0.00002 -0.00002 -0.00011 -0.00013 2.06365 A17 1.94813 0.00012 0.00001 -0.00002 -0.00000 1.94813 A18 1.90519 0.00002 -0.00001 0.00004 0.00002 1.90521 A19 1.86948 -0.00005 0.00002 -0.00049 -0.00047 1.86902 A20 1.97723 -0.00001 0.00000 -0.00027 -0.00027 1.97697 A21 1.95075 0.00003 -0.00001 0.00020 0.00018 1.95093 A22 1.89245 -0.00001 0.00001 0.00001 0.00002 1.89246 A23 1.86957 0.00002 -0.00001 0.00053 0.00052 1.87009 A24 1.91315 0.00007 -0.00002 0.00031 0.00029 1.91345 A25 1.90334 0.00001 0.00002 0.00061 0.00062 1.90397 A26 1.90301 -0.00008 0.00001 -0.00092 -0.00091 1.90210 A27 1.93276 -0.00002 0.00002 0.00030 0.00031 1.93307 A28 1.91635 0.00001 -0.00002 -0.00018 -0.00020 1.91615 A29 1.89485 0.00001 -0.00001 -0.00013 -0.00014 1.89471 A30 1.97924 0.00002 -0.00002 0.00009 0.00007 1.97930 A31 1.87957 -0.00002 0.00000 -0.00023 -0.00022 1.87935 A32 1.89089 0.00001 0.00000 0.00008 0.00008 1.89097 A33 1.91144 0.00000 0.00002 0.00026 0.00027 1.91171 A34 1.92326 -0.00002 0.00000 -0.00015 -0.00014 1.92312 A35 1.87619 0.00000 -0.00000 -0.00006 -0.00006 1.87613 A36 1.92906 0.00005 -0.00005 0.00026 0.00021 1.92927 A37 1.89416 0.00001 -0.00001 0.00001 0.00000 1.89417 A38 1.90405 -0.00006 0.00000 -0.00026 -0.00025 1.90380 A39 1.90093 -0.00005 0.00001 0.00020 0.00020 1.90113 A40 1.92612 0.00005 -0.00002 -0.00009 -0.00011 1.92601 A41 1.90914 0.00000 0.00008 -0.00013 -0.00004 1.90910 A42 1.92245 0.00020 0.00030 -0.00028 0.00002 1.92248 A43 1.85389 -0.00005 0.00014 -0.00016 -0.00002 1.85387 A44 1.92964 -0.00010 -0.00006 0.00037 0.00031 1.92995 A45 1.99444 0.00006 0.00007 0.00078 0.00085 1.99529 A46 1.85895 -0.00014 -0.00033 -0.00001 -0.00034 1.85861 A47 1.90521 0.00002 -0.00013 -0.00070 -0.00082 1.90439 A48 1.93310 0.00016 0.00020 -0.00048 -0.00028 1.93281 A49 1.83897 -0.00010 -0.00007 0.00034 0.00027 1.83924 A50 1.87076 -0.00001 -0.00004 0.00034 0.00031 1.87107 A51 1.99363 -0.00002 0.00003 0.00003 0.00006 1.99369 A52 1.90708 -0.00007 -0.00009 0.00004 -0.00005 1.90703 A53 1.91576 0.00004 -0.00003 -0.00025 -0.00028 1.91548 A54 1.98764 0.00003 -0.00012 0.00006 -0.00006 1.98759 A55 1.96812 -0.00005 -0.00014 -0.00029 -0.00043 1.96769 A56 1.95010 -0.00005 0.00006 0.00013 0.00019 1.95029 A57 1.76214 -0.00001 0.00001 -0.00067 -0.00066 1.76148 A58 1.89512 0.00001 0.00011 0.00044 0.00056 1.89568 A59 1.88966 0.00007 0.00008 0.00030 0.00037 1.89003 A60 1.94712 -0.00001 -0.00003 -0.00016 -0.00019 1.94693 A61 1.87713 -0.00006 -0.00006 0.00000 -0.00006 1.87707 A62 1.94335 0.00000 0.00000 0.00006 0.00006 1.94342 A63 1.76673 0.00007 0.00011 0.00029 0.00040 1.76713 A64 1.96442 -0.00003 -0.00002 0.00002 -0.00001 1.96441 A65 1.95647 0.00004 0.00001 -0.00020 -0.00019 1.95628 A66 2.09150 0.00002 0.00001 0.00018 0.00019 2.09169 A67 2.00144 0.00004 -0.00001 -0.00011 -0.00012 2.00132 A68 2.18993 -0.00006 0.00000 -0.00002 -0.00003 2.18991 A69 2.07412 -0.00003 -0.00001 -0.00008 -0.00009 2.07402 A70 2.13267 0.00001 -0.00000 -0.00001 -0.00001 2.13266 A71 2.07619 0.00002 0.00001 0.00009 0.00010 2.07629 A72 2.24991 0.00016 0.00005 0.00010 0.00015 2.25006 A73 1.83108 0.00001 -0.00001 -0.00006 -0.00007 1.83101 A74 2.20210 -0.00018 -0.00003 -0.00004 -0.00007 2.20203 A75 2.30809 -0.00008 -0.00002 0.00001 -0.00001 2.30809 A76 1.94683 0.00000 0.00001 0.00002 0.00003 1.94686 A77 2.02825 0.00008 0.00001 -0.00003 -0.00003 2.02822 A78 1.99622 0.00010 0.00003 0.00011 0.00014 1.99636 A79 2.10010 -0.00003 -0.00002 -0.00022 -0.00024 2.09986 A80 2.18685 -0.00007 -0.00001 0.00012 0.00011 2.18696 A81 2.24786 -0.00003 0.00001 0.00011 0.00013 2.24798 A82 2.01332 -0.00001 -0.00002 -0.00008 -0.00010 2.01322 A83 2.02200 0.00003 0.00000 -0.00002 -0.00002 2.02198 D1 3.01691 -0.00001 -0.00091 -0.00606 -0.00697 3.00994 D2 -1.14769 0.00001 -0.00089 -0.00512 -0.00601 -1.15370 D3 0.91865 -0.00002 -0.00088 -0.00546 -0.00634 0.91230 D4 2.93590 -0.00000 0.00090 0.00681 0.00771 2.94361 D5 0.85238 0.00002 0.00093 0.00641 0.00734 0.85972 D6 -1.22645 0.00004 0.00084 0.00670 0.00754 -1.21891 D7 1.47785 -0.00002 -0.00043 -0.00440 -0.00483 1.47302 D8 -2.81057 -0.00005 -0.00059 -0.00541 -0.00600 -2.81657 D9 -0.67732 -0.00003 -0.00055 -0.00514 -0.00569 -0.68301 D10 -1.11459 -0.00002 0.00093 -0.01079 -0.00987 -1.12446 D11 -3.03713 -0.00006 0.00085 -0.01106 -0.01022 -3.04735 D12 1.09622 -0.00007 0.00087 -0.01085 -0.00998 1.08624 D13 -3.03690 0.00009 -0.00010 0.00401 0.00391 -3.03300 D14 0.12981 -0.00002 -0.00017 0.00228 0.00211 0.13192 D15 -2.38884 -0.00015 0.00035 -0.00602 -0.00567 -2.39451 D16 -0.22031 0.00002 0.00071 -0.00534 -0.00463 -0.22494 D17 1.84452 -0.00004 0.00061 -0.00607 -0.00546 1.83906 D18 1.94211 0.00001 -0.00042 0.00480 0.00437 1.94649 D19 -0.22217 0.00001 -0.00053 0.00482 0.00430 -0.21787 D20 -2.26206 0.00001 -0.00044 0.00478 0.00434 -2.25772 D21 1.08622 0.00000 -0.00016 0.00240 0.00224 1.08846 D22 -3.08190 0.00002 -0.00017 0.00237 0.00219 -3.07971 D23 -1.02429 0.00001 -0.00016 0.00254 0.00238 -1.02191 D24 -3.13225 -0.00001 -0.00017 0.00184 0.00166 -3.13059 D25 -1.01719 0.00000 -0.00019 0.00180 0.00162 -1.01557 D26 1.04043 -0.00000 -0.00018 0.00198 0.00180 1.04223 D27 -0.22050 -0.00008 -0.00053 -0.00295 -0.00348 -0.22398 D28 2.94299 -0.00007 -0.00052 -0.00263 -0.00315 2.93984 D29 -2.93062 0.00008 0.00050 0.00453 0.00503 -2.92560 D30 0.23287 0.00009 0.00051 0.00485 0.00536 0.23822 D31 1.20368 0.00014 -0.00137 0.00245 0.00107 1.20476 D32 -0.88132 0.00002 -0.00182 0.00233 0.00051 -0.88081 D33 -2.98636 0.00005 -0.00148 0.00274 0.00126 -2.98510 D34 -1.79044 0.00012 -0.00163 0.00146 -0.00017 -1.79061 D35 2.40774 -0.00000 -0.00208 0.00135 -0.00073 2.40701 D36 0.30271 0.00003 -0.00173 0.00175 0.00002 0.30273 D37 0.11774 0.00006 -0.00009 -0.00075 -0.00084 0.11689 D38 -3.03845 0.00004 0.00012 -0.00058 -0.00046 -3.03891 D39 3.13463 0.00005 0.00012 0.00007 0.00019 3.13482 D40 -0.02155 0.00003 0.00033 0.00023 0.00057 -0.02098 D41 3.04716 0.00001 -0.00032 -0.00004 -0.00036 3.04680 D42 -0.10076 0.00004 0.00009 0.00076 0.00084 -0.09991 D43 0.02475 -0.00005 -0.00053 -0.00087 -0.00140 0.02335 D44 -3.12316 -0.00003 -0.00012 -0.00007 -0.00020 -3.12336 D45 -3.13536 -0.00002 -0.00004 0.00001 -0.00003 -3.13539 D46 0.00099 -0.00003 -0.00024 -0.00090 -0.00114 -0.00015 D47 -0.01598 0.00005 0.00048 0.00108 0.00156 -0.01442 D48 3.13230 0.00003 0.00004 0.00024 0.00029 3.13259 D49 -3.11212 0.00000 0.00006 0.00037 0.00043 -3.11169 D50 0.00830 -0.00001 0.00005 0.00006 0.00011 0.00840 D51 -0.00210 0.00002 -0.00009 0.00067 0.00058 -0.00152 D52 -3.13963 -0.00005 0.00020 -0.00172 -0.00152 -3.14115 D53 3.13449 0.00001 0.00025 0.00096 0.00121 3.13569 D54 0.01036 0.00004 -0.00000 0.00076 0.00076 0.01111 D55 -0.00697 -0.00004 0.00006 -0.00104 -0.00097 -0.00795 D56 3.13054 0.00004 -0.00023 0.00137 0.00113 3.13168 D57 -3.05491 -0.00001 0.00014 0.00009 0.00023 -3.05468 D58 -0.93708 -0.00000 0.00014 0.00031 0.00046 -0.93662 D59 1.08734 -0.00000 0.00014 0.00016 0.00031 1.08765 D60 1.16343 0.00002 0.00013 0.00055 0.00068 1.16411 D61 -3.00193 0.00003 0.00013 0.00078 0.00091 -3.00102 D62 -0.97751 0.00003 0.00013 0.00063 0.00076 -0.97675 D63 -0.89344 -0.00002 0.00014 -0.00021 -0.00007 -0.89352 D64 1.22439 -0.00001 0.00015 0.00001 0.00015 1.22454 D65 -3.03438 -0.00001 0.00015 -0.00014 0.00000 -3.03437 D66 1.27166 0.00007 -0.00007 0.00414 0.00407 1.27573 D67 -1.84317 -0.00005 -0.00014 0.00229 0.00215 -1.84102 D68 -2.92550 0.00008 -0.00008 0.00399 0.00391 -2.92159 D69 0.24285 -0.00004 -0.00015 0.00214 0.00199 0.24484 D70 -0.85498 0.00010 -0.00009 0.00444 0.00436 -0.85062 D71 2.31337 -0.00003 -0.00015 0.00259 0.00244 2.31581 D72 3.00922 0.00002 0.00069 0.00009 0.00079 3.01000 D73 0.90936 0.00003 0.00070 0.00014 0.00084 0.91019 D74 -1.15104 0.00004 0.00069 0.00015 0.00083 -1.15021 D75 0.90843 -0.00002 0.00068 -0.00105 -0.00038 0.90805 D76 -1.19143 -0.00001 0.00068 -0.00100 -0.00033 -1.19175 D77 3.03136 -0.00001 0.00067 -0.00100 -0.00033 3.03103 D78 -1.18386 -0.00003 0.00068 -0.00096 -0.00028 -1.18414 D79 2.99947 -0.00002 0.00069 -0.00091 -0.00023 2.99924 D80 0.93907 -0.00001 0.00068 -0.00091 -0.00023 0.93884 D81 1.09907 0.00001 0.00063 -0.00092 -0.00028 1.09879 D82 -3.11120 -0.00001 0.00070 -0.00080 -0.00010 -3.11130 D83 -0.95790 -0.00003 0.00061 -0.00107 -0.00046 -0.95836 D84 -3.10469 0.00003 0.00059 -0.00062 -0.00003 -3.10472 D85 -1.03178 -0.00000 0.00066 -0.00050 0.00016 -1.03162 D86 1.12152 -0.00002 0.00057 -0.00078 -0.00021 1.12132 D87 -1.00867 0.00003 0.00068 -0.00071 -0.00003 -1.00870 D88 1.06425 0.00000 0.00075 -0.00059 0.00016 1.06440 D89 -3.06564 -0.00001 0.00066 -0.00086 -0.00021 -3.06584 D90 2.68444 -0.00011 -0.00085 0.00273 0.00189 2.68633 D91 0.57050 -0.00006 -0.00062 0.00347 0.00285 0.57334 D92 -1.41400 -0.00014 -0.00076 0.00328 0.00253 -1.41148 D93 -1.47558 0.00015 -0.00032 0.00275 0.00243 -1.47315 D94 2.69366 0.00019 -0.00010 0.00349 0.00339 2.69705 D95 0.70916 0.00011 -0.00023 0.00330 0.00307 0.71223 D96 0.60354 0.00003 -0.00079 0.00275 0.00196 0.60550 D97 -1.51041 0.00008 -0.00057 0.00349 0.00292 -1.50749 D98 2.78827 -0.00000 -0.00070 0.00330 0.00260 2.79088 D99 -1.42180 0.00000 0.00016 -0.00245 -0.00229 -1.42408 D100 0.57037 -0.00004 0.00013 -0.00235 -0.00222 0.56815 D101 2.66213 0.00004 0.00020 -0.00241 -0.00221 2.65992 D102 2.73586 -0.00012 -0.00006 -0.00210 -0.00216 2.73371 D103 -1.55515 -0.00016 -0.00008 -0.00201 -0.00209 -1.55724 D104 0.53660 -0.00009 -0.00002 -0.00206 -0.00208 0.53452 D105 0.58726 -0.00004 0.00006 -0.00198 -0.00192 0.58534 D106 2.57943 -0.00008 0.00004 -0.00189 -0.00185 2.57758 D107 -1.61200 -0.00001 0.00010 -0.00195 -0.00184 -1.61384 D108 -0.75749 -0.00001 0.00048 -0.00018 0.00030 -0.75720 D109 -2.80150 -0.00000 0.00049 -0.00013 0.00035 -2.80115 D110 1.38428 -0.00003 0.00044 -0.00023 0.00021 1.38450 D111 1.37018 -0.00000 0.00028 -0.00066 -0.00038 1.36980 D112 -0.67383 0.00000 0.00028 -0.00061 -0.00033 -0.67416 D113 -2.77123 -0.00002 0.00024 -0.00071 -0.00047 -2.77170 D114 -2.92438 0.00003 0.00044 -0.00036 0.00007 -2.92431 D115 1.31480 0.00004 0.00044 -0.00031 0.00013 1.31493 D116 -0.78261 0.00002 0.00040 -0.00041 -0.00001 -0.78262 D117 -0.03248 -0.00001 -0.00021 -0.00153 -0.00175 -0.03422 D118 3.11455 -0.00000 -0.00001 -0.00058 -0.00059 3.11396 D119 3.13104 -0.00000 -0.00020 -0.00121 -0.00141 3.12962 D120 -0.00512 0.00001 0.00000 -0.00026 -0.00026 -0.00538 D121 0.01348 -0.00000 -0.00007 0.00041 0.00034 0.01382 D122 -3.13245 -0.00001 -0.00023 -0.00035 -0.00058 -3.13302 D123 3.14101 -0.00002 0.00014 0.00057 0.00071 -3.14147 D124 -0.00491 -0.00002 -0.00003 -0.00018 -0.00021 -0.00512 Item Value Threshold Converged? Maximum Force 0.000455 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.025900 0.010000 NO RMS Displacement 0.006221 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.148802 0.000000 3 O 5.190302 2.687714 0.000000 4 O 6.074193 10.801599 10.476223 0.000000 5 O 3.143972 3.603304 3.023352 8.860927 0.000000 6 O 4.699173 9.203256 9.165072 2.224412 7.181401 7 N 5.188128 11.030473 10.240163 2.993662 8.261144 8 N 7.620243 7.242187 8.880110 10.330518 6.549426 9 N 4.882160 3.231210 4.321095 9.789208 2.353387 10 N 6.464485 5.133518 6.482132 10.877885 4.354750 11 N 6.106937 6.218314 7.752789 8.353530 5.540575 12 N 4.407471 4.152787 5.410680 7.886682 3.451955 13 C 4.171511 9.768583 9.035552 2.446777 7.234313 14 C 1.837433 7.260563 6.499030 4.281908 4.774202 15 C 2.758863 8.623175 7.834291 3.765840 5.831180 16 C 1.838945 4.560014 3.786617 6.784263 2.445557 17 C 4.405860 2.477488 2.893787 9.743360 1.418987 18 C 2.774329 3.653750 2.453283 8.295968 1.441427 19 C 4.746954 1.409927 2.379375 9.552772 2.371626 20 C 4.207288 2.447713 1.419724 9.208528 2.377033 21 C 4.840019 9.789343 9.452144 1.366272 7.632999 22 C 6.440975 6.089794 7.659478 9.412718 5.361684 23 C 4.834609 3.952195 5.279398 8.975447 3.131338 24 C 5.868038 5.014732 6.477808 9.738275 4.229496 25 C 5.900815 4.156859 5.273900 10.847202 3.350666 26 C 5.144876 5.346158 6.734682 7.595636 4.697674 27 H 6.585676 0.969158 3.643267 10.948355 4.089728 28 H 5.165559 3.627316 0.969722 10.426756 3.469329 29 H 6.262567 11.207730 10.664394 0.971540 9.179645 30 H 5.208077 11.240379 10.224634 3.887483 8.305327 31 H 6.101909 11.826219 11.067144 2.698491 9.183550 32 H 8.052610 8.057637 9.689337 10.158784 7.305712 33 H 7.975512 7.477793 9.043434 11.067332 6.687939 34 H 4.397514 9.836600 8.922845 2.619572 7.462868 35 H 2.429456 7.458079 6.459478 4.341431 5.222278 36 H 2.424597 6.989805 6.626890 3.994387 4.885353 37 H 2.863140 8.980485 7.900509 4.570438 5.947274 38 H 2.996317 8.676008 8.128384 4.056897 5.801371 39 H 2.422610 4.959596 3.951029 6.568958 3.381617 40 H 2.428245 4.301131 4.212870 6.615690 2.694114 41 H 5.216900 2.581291 2.785661 10.770734 2.076018 42 H 2.902806 4.421547 2.546276 8.614194 2.054145 43 H 4.550643 2.081257 3.309904 8.788144 2.780785 44 H 4.472581 2.902260 2.088092 8.856047 3.314380 45 H 6.397957 4.334240 5.188811 11.676119 3.607081 46 H 5.244871 5.863535 7.158999 6.830438 5.301204 6 7 8 9 10 6 O 0.000000 7 N 3.285780 0.000000 8 N 8.120780 10.359795 0.000000 9 N 7.819443 9.521105 4.630770 0.000000 10 N 8.731057 10.494752 3.067273 2.264624 0.000000 11 N 6.196584 8.773183 2.326063 4.044821 3.716006 12 N 5.884917 8.196937 4.174859 2.463370 3.593251 13 C 2.441039 1.472232 9.698435 8.520025 9.695820 14 C 3.194237 3.832406 8.282846 6.219544 7.710827 15 C 2.854087 2.448879 8.693871 7.192522 8.387250 16 C 5.413635 6.595071 7.478510 4.116252 6.104410 17 C 7.967929 9.422460 6.053594 1.451256 3.643576 18 C 6.878367 7.889478 7.604877 3.498861 5.649306 19 C 7.935777 9.646396 6.734840 2.517821 4.713833 20 C 7.843974 9.165056 7.986845 3.674543 5.936942 21 C 1.202518 2.421580 9.222515 8.566892 9.626839 22 C 7.215425 9.506897 1.356828 3.528328 2.556418 23 C 6.915712 8.952113 3.652172 1.387786 2.301365 24 C 7.578199 9.616426 2.422697 2.208883 1.385244 25 C 8.796906 10.390284 4.279135 1.386097 1.307854 26 C 5.513235 8.132470 3.542675 3.567664 4.027726 27 H 9.260299 11.310103 6.651576 3.139075 4.758547 28 H 9.275330 10.085643 9.655913 5.111021 7.277650 29 H 3.017256 2.811803 11.122557 10.302909 11.495216 30 H 4.185039 1.018340 10.869002 9.746067 10.771981 31 H 3.616740 1.018166 11.103691 10.412344 11.385970 32 H 7.976844 10.302426 1.009684 5.506540 4.058531 33 H 8.844879 10.877007 1.009277 4.724780 2.784191 34 H 3.172331 2.165985 10.484326 8.928630 10.301965 35 H 3.768706 4.106200 9.235430 6.858339 8.531104 36 H 2.598023 4.215701 7.685578 5.970269 7.395034 37 H 3.912084 2.612233 9.308177 7.535169 8.750725 38 H 2.670138 2.690510 7.897178 6.880082 7.811599 39 H 5.517721 6.599782 8.437428 5.080342 7.134510 40 H 5.048785 6.760799 6.670677 3.703419 5.591073 41 H 9.016492 10.314196 6.613965 2.052343 3.869186 42 H 7.361880 7.927803 8.497982 4.342625 6.407906 43 H 7.137458 9.126722 6.242121 2.638022 4.700201 44 H 7.672438 9.095739 8.557240 4.519499 6.770275 45 H 9.672715 11.058479 5.192792 2.146939 2.126109 46 H 4.841845 7.715108 4.381524 4.489901 5.114898 11 12 13 14 15 11 N 0.000000 12 N 2.415735 0.000000 13 C 7.919448 7.098662 0.000000 14 C 6.461264 5.050605 2.560740 0.000000 15 C 7.041753 6.043213 1.532485 1.531204 0.000000 16 C 5.790367 3.613519 5.348310 2.789675 4.183518 17 C 5.205199 3.143750 8.340347 5.867524 6.997255 18 C 6.246945 3.943441 6.730273 4.183198 5.453997 19 C 5.504347 3.212473 8.409140 5.891860 7.229165 20 C 6.614079 4.212892 7.905986 5.356065 6.753477 21 C 7.310904 6.778239 1.538141 3.127118 2.542365 22 C 1.345099 2.819060 8.718367 7.119708 7.677784 23 C 2.680398 1.342290 7.955327 5.844879 6.746800 24 C 2.374031 2.443679 8.761384 6.861551 7.560864 25 C 4.431441 3.525715 9.511525 7.321842 8.137023 26 C 1.340588 1.338109 7.119597 5.447457 6.235995 27 H 5.702268 3.879227 10.055553 7.612642 8.940627 28 H 8.460629 6.088385 8.901804 6.429757 7.738447 29 H 9.152928 8.522496 2.399126 4.455087 3.872793 30 H 9.365266 8.644406 2.051462 4.063361 2.663165 31 H 9.460288 8.962628 2.075843 4.616201 3.355034 32 H 2.499660 4.709531 9.710155 8.525078 8.825945 33 H 3.226962 4.766799 10.270820 8.804977 9.180266 34 H 8.609508 7.552771 1.110181 2.727200 2.157952 35 H 7.338664 5.749329 2.766245 1.098260 2.177783 36 H 5.706052 4.421774 2.871560 1.093400 2.161866 37 H 7.808375 6.706234 2.139554 2.162425 1.098508 38 H 6.380119 5.693984 2.144480 2.166936 1.093406 39 H 6.617213 4.436494 5.266120 2.827862 4.319568 40 H 4.837895 2.666168 5.481097 3.033311 4.405894 41 H 6.063312 4.156686 9.271602 6.791367 7.886937 42 H 7.232335 4.989809 6.847801 4.397184 5.556009 43 H 4.734071 2.407978 7.853604 5.425429 6.773601 44 H 6.961558 4.558646 7.753782 5.279595 6.765327 45 H 5.510667 4.513109 10.204034 7.960382 8.775721 46 H 2.056610 2.060020 6.650631 5.179741 5.969027 16 17 18 19 20 16 C 0.000000 17 C 3.368820 0.000000 18 C 1.530004 2.348216 0.000000 19 C 3.201552 1.544843 2.376887 0.000000 20 C 2.583204 2.370401 1.546093 1.528734 0.000000 21 C 5.690611 8.551523 7.174912 8.491150 8.191211 22 C 6.167912 4.889970 6.328809 5.480022 6.696221 23 C 4.171610 2.560261 4.058558 3.155221 4.335918 24 C 5.465511 3.633601 5.332633 4.419288 5.656394 25 C 5.379351 2.520735 4.668004 3.737660 4.877394 26 C 4.613892 4.445421 5.178301 4.511570 5.501952 27 H 5.041191 2.829889 4.310377 1.936163 3.250605 28 H 3.892479 3.662775 2.645142 3.224916 1.949710 29 H 7.035911 10.143823 8.521794 9.944640 9.459542 30 H 6.732364 9.552183 7.916942 9.844281 9.252443 31 H 7.405167 10.317190 8.750263 10.460073 9.967110 32 H 8.004952 6.896811 8.287185 7.504792 8.717070 33 H 7.898531 6.169152 7.868381 7.021418 8.275239 34 H 5.382602 8.584649 6.757650 8.510771 7.842435 35 H 2.996687 6.313716 4.353271 6.146050 5.383630 36 H 2.860594 5.774005 4.359400 5.665643 5.348879 37 H 4.497704 7.231474 5.575172 7.579005 6.967728 38 H 4.478852 6.898322 5.684307 7.281743 7.017053 39 H 1.097551 4.213946 2.152883 3.733518 2.813476 40 H 1.094763 3.262152 2.168988 2.966731 2.848845 41 H 4.254909 1.096584 2.988716 2.167585 2.818150 42 H 2.157541 3.121904 1.097978 3.292804 2.177884 43 H 2.974539 2.160164 2.703573 1.095261 2.141867 44 H 2.697526 3.348686 2.214102 2.192932 1.099202 45 H 5.888728 2.785139 4.939857 4.085256 5.084978 46 H 4.703821 5.172954 5.526607 5.005539 5.831561 21 22 23 24 25 21 C 0.000000 22 C 8.283113 0.000000 23 C 7.788517 2.384524 0.000000 24 C 8.536591 1.410441 1.398137 0.000000 25 C 9.584621 3.512985 2.207788 2.117803 0.000000 26 C 6.555468 2.304957 2.217163 2.662927 4.355847 27 H 9.945756 5.557402 3.651593 4.577292 3.965053 28 H 9.440050 8.418543 6.035338 7.257593 6.065466 29 H 1.931261 10.169900 9.584097 10.406150 11.383071 30 H 3.321062 10.002356 9.307701 9.995017 10.585305 31 H 2.622562 10.270422 9.789144 10.454586 11.309988 32 H 9.117311 2.031952 4.413458 3.309521 5.250341 33 H 9.908363 2.043772 3.995707 2.623431 4.082908 34 H 2.146006 9.427895 8.453958 9.381778 10.004667 35 H 3.438743 8.025932 6.586443 7.704853 8.033972 36 H 2.858441 6.511452 5.392298 6.399352 7.117140 37 H 3.469002 8.310955 7.261969 8.067377 8.412519 38 H 2.728966 6.978194 6.323748 6.971564 7.707555 39 H 5.627482 7.108452 5.128039 6.459748 6.381399 40 H 5.531734 5.335515 3.458230 4.769103 5.023672 41 H 9.567212 5.571144 3.383688 4.215372 2.586358 42 H 7.505914 7.261077 5.024314 6.224442 5.362674 43 H 7.767711 4.932064 2.750362 4.092287 3.972269 44 H 7.959462 7.229356 4.955806 6.328811 5.797588 45 H 10.395569 4.547808 3.235388 3.175478 1.082964 46 H 5.907189 3.266244 3.206484 3.750501 5.392139 26 27 28 29 30 26 C 0.000000 27 H 4.938178 0.000000 28 H 7.397098 4.584471 0.000000 29 H 8.341906 11.427679 10.526806 0.000000 30 H 8.704711 11.591444 9.994310 3.547527 0.000000 31 H 8.823653 12.090428 10.896963 2.352349 1.636443 32 H 3.831299 7.453341 10.441952 10.994063 10.876421 33 H 4.340985 6.917275 9.824087 11.827761 11.318308 34 H 7.689967 10.193913 8.695527 2.244780 2.451630 35 H 6.233257 7.894459 6.260292 4.327585 4.241159 36 H 4.656184 7.222961 6.688228 4.375658 4.669457 37 H 7.027208 9.382704 7.706296 4.495511 2.387307 38 H 5.739223 8.902707 8.142123 4.356441 3.038587 39 H 5.367387 5.506586 3.873463 6.722095 6.722365 40 H 3.601513 4.587574 4.522642 7.007011 7.049709 41 H 5.423411 3.021206 3.573208 11.137700 10.375544 42 H 6.199708 5.180298 2.363935 8.727303 7.816233 43 H 3.629768 2.206825 4.051043 9.245929 9.426802 44 H 5.744381 3.632440 2.346047 9.078725 9.227538 45 H 5.418970 4.269860 5.951995 12.160311 11.171364 46 H 1.087941 5.489608 7.752826 7.612788 8.372523 31 32 33 34 35 31 H 0.000000 32 H 10.985602 0.000000 33 H 11.664092 1.737035 0.000000 34 H 2.487728 10.545348 11.068219 0.000000 35 H 4.762626 9.501054 9.770104 2.470221 0.000000 36 H 4.899024 7.868154 8.302371 3.145107 1.779355 37 H 3.567187 9.499724 9.702236 2.524259 2.563846 38 H 3.624462 7.975555 8.367587 3.053235 3.079361 39 H 7.322249 8.926071 8.907597 5.079667 2.622512 40 H 7.532879 7.154489 7.181432 5.631869 3.418312 41 H 11.231878 7.524459 6.585978 9.491723 7.192026 42 H 8.801823 9.189427 8.695080 6.788788 4.430128 43 H 9.893657 6.916791 6.671651 7.994498 5.732632 44 H 9.821101 9.217215 8.946617 7.573982 5.134997 45 H 12.006025 6.181105 4.855270 10.655135 8.616016 46 H 8.315398 4.479157 5.257734 7.183054 5.899377 36 37 38 39 40 36 H 0.000000 37 H 3.063626 0.000000 38 H 2.461014 1.767596 0.000000 39 H 2.946294 4.626451 4.842087 0.000000 40 H 2.699091 4.939029 4.527731 1.789044 0.000000 41 H 6.785785 8.019962 7.801601 5.030359 4.292299 42 H 4.816751 5.467804 5.897851 2.504353 3.068566 43 H 5.019794 7.267710 6.786149 3.497977 2.392682 44 H 5.199347 7.054733 7.142652 2.522270 2.904037 45 H 7.866819 8.940260 8.396476 6.859327 5.696372 46 H 4.246815 6.870958 5.539242 5.284472 3.642954 41 42 43 44 45 41 H 0.000000 42 H 3.488069 0.000000 43 H 3.041259 3.761730 0.000000 44 H 3.872291 2.767332 2.416931 0.000000 45 H 2.404791 5.469277 4.566255 6.091432 0.000000 46 H 6.206662 6.538349 4.004249 5.880504 6.439269 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.518503 -1.393600 -1.114588 2 8 0 3.912459 -2.152916 1.666753 3 8 0 2.651849 -4.120386 0.338698 4 8 0 -6.436220 0.940933 1.580192 5 8 0 1.614526 -1.650530 -1.062883 6 8 0 -4.430588 1.664780 0.946554 7 7 0 -6.387204 0.381791 -1.360381 8 7 0 2.970308 4.722962 -0.403011 9 7 0 3.090993 0.094873 -0.504274 10 7 0 3.983397 1.991283 -1.362041 11 7 0 1.481236 3.521460 0.919724 12 7 0 1.427628 1.107796 1.004169 13 6 0 -5.424965 -0.132764 -0.372052 14 6 0 -3.022625 -0.988530 -0.140065 15 6 0 -4.067433 -0.339845 -1.052299 16 6 0 -0.420859 -1.908613 0.268038 17 6 0 2.829093 -1.328985 -0.403369 18 6 0 0.844732 -2.577648 -0.271945 19 6 0 2.684555 -1.848300 1.044374 20 6 0 1.811611 -3.083659 0.823273 21 6 0 -5.343189 0.903936 0.761281 22 6 0 2.477051 3.530275 0.015529 23 6 0 2.412800 1.147887 0.093360 24 6 0 2.991354 2.300740 -0.446078 25 6 0 3.998693 0.683547 -1.370765 26 6 0 1.026618 2.336368 1.351065 27 1 0 4.264627 -1.328685 2.035384 28 1 0 2.090341 -4.878790 0.115329 29 1 0 -7.039492 0.209180 1.369264 30 1 0 -6.515003 -0.304912 -2.101409 31 1 0 -7.302383 0.543164 -0.944367 32 1 0 2.443789 5.553197 -0.172905 33 1 0 3.576752 4.741393 -1.209563 34 1 0 -5.738390 -1.094309 0.085876 35 1 0 -3.417243 -1.909006 0.310685 36 1 0 -2.751116 -0.296897 0.662089 37 1 0 -4.229575 -0.974327 -1.934264 38 1 0 -3.708594 0.630269 -1.406773 39 1 0 -0.963703 -2.627457 0.895097 40 1 0 -0.161132 -1.028806 0.865524 41 1 0 3.674500 -1.835802 -0.883909 42 1 0 0.561972 -3.409532 -0.930405 43 1 0 2.107170 -1.118252 1.621656 44 1 0 1.287555 -3.388885 1.740031 45 1 0 4.649439 0.069319 -1.980736 46 1 0 0.221220 2.384074 2.080911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2303804 0.1023342 0.0791207 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2559.0120274014 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31904544 A.U. after 9 cycles Convg = 0.9761D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000256028 RMS 0.000049046 Step number 21 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.28D+00 RLast= 3.40D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00198 0.00212 0.00249 0.00282 0.00295 Eigenvalues --- 0.00428 0.00460 0.00570 0.00689 0.00817 Eigenvalues --- 0.01269 0.01364 0.01851 0.02019 0.02165 Eigenvalues --- 0.02223 0.02302 0.02359 0.02370 0.02414 Eigenvalues --- 0.02507 0.02734 0.03058 0.03165 0.03468 Eigenvalues --- 0.03594 0.03836 0.04047 0.04116 0.04274 Eigenvalues --- 0.04361 0.04753 0.04881 0.05017 0.05125 Eigenvalues --- 0.05288 0.05417 0.05554 0.05665 0.05692 Eigenvalues --- 0.05777 0.05937 0.06065 0.06604 0.06748 Eigenvalues --- 0.07138 0.07686 0.08356 0.08399 0.10101 Eigenvalues --- 0.11081 0.11111 0.12292 0.12842 0.13715 Eigenvalues --- 0.14101 0.15603 0.15933 0.15990 0.16000 Eigenvalues --- 0.16002 0.16011 0.16061 0.16163 0.16298 Eigenvalues --- 0.16408 0.17546 0.18276 0.18621 0.19760 Eigenvalues --- 0.20936 0.22007 0.22282 0.22582 0.23579 Eigenvalues --- 0.23858 0.24436 0.24552 0.24957 0.25015 Eigenvalues --- 0.25212 0.25293 0.25575 0.25642 0.25804 Eigenvalues --- 0.26339 0.27075 0.27621 0.27850 0.28207 Eigenvalues --- 0.29065 0.29807 0.33939 0.34075 0.34247 Eigenvalues --- 0.34306 0.34358 0.34388 0.34553 0.34603 Eigenvalues --- 0.34612 0.34680 0.34853 0.35223 0.35916 Eigenvalues --- 0.39275 0.39615 0.39981 0.41225 0.41530 Eigenvalues --- 0.42552 0.43082 0.43948 0.43971 0.44174 Eigenvalues --- 0.45270 0.50305 0.50920 0.50975 0.51318 Eigenvalues --- 0.51439 0.52984 0.53019 0.53914 0.55675 Eigenvalues --- 0.56561 0.61033 0.62688 0.63627 0.70769 Eigenvalues --- 0.77349 0.980681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.43349 -0.14409 -0.48311 0.10778 0.05359 DIIS coeff's: 0.00318 0.00397 0.04656 -0.02137 Cosine: 0.555 > 0.500 Length: 2.057 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.00537897 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47225 -0.00001 0.00008 0.00002 0.00009 3.47234 R2 3.47510 -0.00001 0.00015 0.00000 0.00016 3.47526 R3 2.66438 0.00004 0.00004 0.00010 0.00014 2.66452 R4 1.83144 0.00005 0.00003 0.00008 0.00011 1.83156 R5 2.68289 -0.00012 0.00007 -0.00020 -0.00013 2.68276 R6 1.83251 -0.00002 -0.00002 -0.00005 -0.00007 1.83244 R7 2.58188 -0.00026 -0.00034 -0.00021 -0.00055 2.58133 R8 1.83594 0.00003 0.00012 0.00004 0.00016 1.83610 R9 2.68150 -0.00005 0.00009 -0.00020 -0.00011 2.68139 R10 2.72390 0.00009 0.00019 0.00013 0.00032 2.72422 R11 2.27243 0.00006 0.00010 0.00002 0.00013 2.27256 R12 2.78212 0.00000 0.00022 0.00004 0.00027 2.78238 R13 1.92438 0.00000 0.00003 0.00000 0.00004 1.92442 R14 1.92405 0.00001 0.00005 0.00002 0.00007 1.92412 R15 2.56403 0.00012 0.00023 0.00036 0.00059 2.56462 R16 1.90803 -0.00001 0.00012 0.00006 0.00018 1.90821 R17 1.90726 -0.00001 0.00011 0.00006 0.00017 1.90743 R18 2.74248 0.00007 -0.00008 0.00013 0.00005 2.74253 R19 2.62254 -0.00004 0.00011 0.00002 0.00012 2.62266 R20 2.61934 -0.00001 0.00001 0.00002 0.00003 2.61937 R21 2.61773 -0.00003 -0.00000 -0.00001 -0.00001 2.61772 R22 2.47149 0.00004 -0.00002 0.00001 -0.00002 2.47147 R23 2.54187 -0.00001 -0.00009 -0.00006 -0.00015 2.54172 R24 2.53334 0.00001 0.00004 0.00002 0.00005 2.53340 R25 2.53656 -0.00005 -0.00010 -0.00007 -0.00016 2.53640 R26 2.52866 0.00005 -0.00003 0.00002 -0.00001 2.52865 R27 2.89598 -0.00003 -0.00002 -0.00012 -0.00014 2.89584 R28 2.90667 0.00009 0.00000 0.00014 0.00015 2.90681 R29 2.09794 -0.00002 -0.00004 -0.00003 -0.00007 2.09787 R30 2.89356 -0.00002 -0.00003 -0.00006 -0.00009 2.89346 R31 2.07541 -0.00002 -0.00001 -0.00003 -0.00004 2.07537 R32 2.06623 0.00002 0.00000 0.00006 0.00007 2.06629 R33 2.07588 0.00001 0.00004 0.00002 0.00006 2.07594 R34 2.06624 -0.00000 -0.00003 0.00000 -0.00003 2.06621 R35 2.89129 -0.00004 0.00005 -0.00016 -0.00011 2.89118 R36 2.07407 -0.00001 -0.00001 -0.00005 -0.00006 2.07401 R37 2.06880 0.00000 -0.00003 0.00005 0.00002 2.06882 R38 2.91933 0.00012 -0.00034 0.00011 -0.00023 2.91910 R39 2.07224 -0.00003 0.00007 -0.00003 0.00004 2.07228 R40 2.92169 0.00010 0.00001 0.00009 0.00010 2.92179 R41 2.07488 0.00003 -0.00004 0.00003 -0.00001 2.07486 R42 2.88889 0.00012 0.00034 0.00005 0.00039 2.88928 R43 2.06974 -0.00001 -0.00003 -0.00001 -0.00004 2.06971 R44 2.07719 -0.00003 -0.00003 -0.00006 -0.00009 2.07710 R45 2.66535 -0.00004 0.00003 -0.00012 -0.00010 2.66525 R46 2.64210 0.00002 0.00002 0.00008 0.00010 2.64219 R47 2.04651 -0.00006 0.00004 -0.00006 -0.00002 2.04649 R48 2.05591 -0.00007 0.00008 -0.00009 -0.00001 2.05590 A1 1.72297 -0.00012 -0.00017 -0.00040 -0.00057 1.72240 A2 1.87614 -0.00013 -0.00033 -0.00031 -0.00064 1.87550 A3 1.88286 0.00006 0.00015 -0.00001 0.00014 1.88300 A4 1.92435 0.00006 -0.00009 0.00029 0.00020 1.92455 A5 1.92605 0.00010 -0.00012 0.00025 0.00013 1.92618 A6 1.91223 0.00000 -0.00012 -0.00006 -0.00018 1.91205 A7 1.94828 -0.00002 -0.00036 -0.00021 -0.00057 1.94771 A8 1.86649 0.00000 -0.00009 0.00001 -0.00008 1.86641 A9 2.05209 -0.00001 -0.00035 -0.00108 -0.00138 2.05071 A10 2.07259 -0.00002 -0.00027 -0.00103 -0.00124 2.07136 A11 2.07196 -0.00003 -0.00038 -0.00119 -0.00150 2.07045 A12 2.24761 0.00019 0.00032 0.00056 0.00088 2.24849 A13 2.18747 -0.00016 -0.00027 -0.00051 -0.00078 2.18669 A14 1.84105 -0.00003 -0.00006 -0.00008 -0.00014 1.84091 A15 1.80921 -0.00003 0.00003 -0.00010 -0.00007 1.80914 A16 2.06365 0.00003 -0.00006 0.00009 0.00003 2.06368 A17 1.94813 0.00009 0.00011 0.00017 0.00028 1.94841 A18 1.90521 0.00001 0.00008 0.00004 0.00012 1.90533 A19 1.86902 0.00001 -0.00016 -0.00001 -0.00016 1.86885 A20 1.97697 -0.00001 -0.00022 -0.00006 -0.00028 1.97669 A21 1.95093 -0.00001 0.00003 -0.00000 0.00003 1.95096 A22 1.89246 0.00001 0.00011 -0.00002 0.00009 1.89255 A23 1.87009 -0.00000 0.00015 0.00005 0.00020 1.87029 A24 1.91345 0.00006 0.00019 0.00031 0.00050 1.91395 A25 1.90397 -0.00002 0.00047 -0.00017 0.00030 1.90426 A26 1.90210 -0.00005 -0.00065 -0.00029 -0.00095 1.90115 A27 1.93307 -0.00002 0.00019 -0.00004 0.00015 1.93322 A28 1.91615 0.00002 -0.00014 0.00021 0.00007 1.91622 A29 1.89471 0.00001 -0.00007 -0.00003 -0.00010 1.89461 A30 1.97930 -0.00001 0.00004 -0.00006 -0.00002 1.97929 A31 1.87935 0.00000 -0.00013 0.00005 -0.00008 1.87927 A32 1.89097 0.00001 0.00010 0.00001 0.00011 1.89108 A33 1.91171 0.00001 0.00027 0.00002 0.00029 1.91200 A34 1.92312 -0.00001 -0.00025 -0.00001 -0.00026 1.92286 A35 1.87613 -0.00000 -0.00003 -0.00001 -0.00004 1.87609 A36 1.92927 0.00006 0.00009 0.00045 0.00054 1.92981 A37 1.89417 0.00003 -0.00000 0.00034 0.00033 1.89450 A38 1.90380 -0.00008 -0.00022 -0.00034 -0.00055 1.90324 A39 1.90113 -0.00008 0.00004 -0.00038 -0.00034 1.90080 A40 1.92601 0.00007 0.00023 0.00012 0.00034 1.92635 A41 1.90910 -0.00000 -0.00014 -0.00019 -0.00033 1.90877 A42 1.92248 0.00015 0.00025 0.00036 0.00062 1.92309 A43 1.85387 -0.00004 -0.00000 -0.00018 -0.00019 1.85368 A44 1.92995 -0.00008 -0.00021 -0.00023 -0.00043 1.92952 A45 1.99529 -0.00005 0.00041 0.00010 0.00051 1.99580 A46 1.85861 -0.00004 -0.00014 -0.00014 -0.00028 1.85833 A47 1.90439 0.00006 -0.00034 0.00007 -0.00026 1.90413 A48 1.93281 0.00013 0.00006 0.00046 0.00053 1.93334 A49 1.83924 -0.00005 0.00035 -0.00027 0.00008 1.83932 A50 1.87107 -0.00002 -0.00004 0.00001 -0.00002 1.87105 A51 1.99369 -0.00009 0.00012 -0.00071 -0.00059 1.99310 A52 1.90703 -0.00002 -0.00026 0.00028 0.00002 1.90705 A53 1.91548 0.00004 -0.00023 0.00025 0.00002 1.91550 A54 1.98759 0.00006 0.00006 0.00036 0.00042 1.98800 A55 1.96769 -0.00004 -0.00028 0.00011 -0.00017 1.96752 A56 1.95029 -0.00005 -0.00023 -0.00042 -0.00065 1.94964 A57 1.76148 0.00002 -0.00020 0.00020 0.00001 1.76149 A58 1.89568 -0.00003 0.00026 -0.00009 0.00018 1.89586 A59 1.89003 0.00005 0.00044 -0.00012 0.00031 1.89034 A60 1.94693 0.00002 -0.00010 0.00017 0.00007 1.94700 A61 1.87707 -0.00003 0.00010 -0.00005 0.00006 1.87713 A62 1.94342 -0.00002 -0.00006 0.00000 -0.00006 1.94336 A63 1.76713 -0.00001 0.00034 -0.00028 0.00006 1.76719 A64 1.96441 -0.00001 -0.00011 0.00000 -0.00011 1.96430 A65 1.95628 0.00006 -0.00014 0.00013 -0.00000 1.95628 A66 2.09169 0.00001 0.00012 0.00007 0.00018 2.09187 A67 2.00132 0.00006 0.00003 0.00015 0.00018 2.00151 A68 2.18991 -0.00007 -0.00016 -0.00023 -0.00040 2.18951 A69 2.07402 -0.00000 -0.00004 -0.00001 -0.00005 2.07398 A70 2.13266 0.00001 0.00001 -0.00000 0.00001 2.13267 A71 2.07629 -0.00001 0.00002 -0.00000 0.00002 2.07631 A72 2.25006 0.00005 0.00010 0.00014 0.00025 2.25030 A73 1.83101 0.00003 0.00002 0.00001 0.00003 1.83103 A74 2.20203 -0.00008 -0.00013 -0.00014 -0.00027 2.20176 A75 2.30809 -0.00005 -0.00004 -0.00011 -0.00014 2.30795 A76 1.94686 -0.00001 -0.00003 0.00005 0.00002 1.94688 A77 2.02822 0.00005 0.00006 0.00006 0.00012 2.02834 A78 1.99636 0.00003 0.00003 0.00013 0.00016 1.99652 A79 2.09986 0.00002 -0.00005 0.00005 0.00000 2.09986 A80 2.18696 -0.00005 0.00001 -0.00017 -0.00016 2.18679 A81 2.24798 -0.00008 -0.00001 -0.00018 -0.00019 2.24780 A82 2.01322 0.00003 -0.00004 0.00006 0.00002 2.01324 A83 2.02198 0.00005 0.00005 0.00011 0.00016 2.02214 D1 3.00994 0.00001 -0.00478 0.00080 -0.00399 3.00595 D2 -1.15370 0.00001 -0.00414 0.00083 -0.00330 -1.15700 D3 0.91230 -0.00002 -0.00433 0.00053 -0.00380 0.90851 D4 2.94361 -0.00005 0.00382 0.00122 0.00505 2.94866 D5 0.85972 -0.00000 0.00373 0.00121 0.00493 0.86465 D6 -1.21891 0.00003 0.00402 0.00143 0.00545 -1.21346 D7 1.47302 -0.00005 -0.00177 -0.00309 -0.00486 1.46816 D8 -2.81657 -0.00001 -0.00218 -0.00252 -0.00469 -2.82126 D9 -0.68301 -0.00001 -0.00198 -0.00292 -0.00490 -0.68791 D10 -1.12446 -0.00003 -0.00565 -0.00399 -0.00964 -1.13410 D11 -3.04735 -0.00001 -0.00606 -0.00371 -0.00977 -3.05712 D12 1.08624 -0.00005 -0.00593 -0.00385 -0.00977 1.07646 D13 -3.03300 -0.00002 0.00076 0.00010 0.00085 -3.03214 D14 0.13192 -0.00001 0.00137 0.00084 0.00222 0.13414 D15 -2.39451 0.00001 -0.00397 0.00101 -0.00296 -2.39747 D16 -0.22494 0.00001 -0.00332 0.00123 -0.00209 -0.22703 D17 1.83906 0.00002 -0.00383 0.00110 -0.00273 1.83633 D18 1.94649 -0.00005 0.00394 -0.00218 0.00176 1.94825 D19 -0.21787 0.00001 0.00352 -0.00141 0.00211 -0.21576 D20 -2.25772 -0.00000 0.00364 -0.00157 0.00207 -2.25565 D21 1.08846 0.00001 0.00140 0.00063 0.00203 1.09049 D22 -3.07971 0.00000 0.00139 0.00064 0.00203 -3.07768 D23 -1.02191 -0.00000 0.00135 0.00067 0.00202 -1.01989 D24 -3.13059 0.00000 0.00100 0.00047 0.00147 -3.12912 D25 -1.01557 0.00000 0.00098 0.00049 0.00147 -1.01410 D26 1.04223 -0.00001 0.00094 0.00051 0.00145 1.04368 D27 -0.22398 -0.00008 -0.00059 -0.00435 -0.00496 -0.22894 D28 2.93984 -0.00006 -0.00042 -0.00350 -0.00394 2.93590 D29 -2.92560 0.00005 0.00130 0.00385 0.00516 -2.92043 D30 0.23822 0.00007 0.00148 0.00470 0.00618 0.24441 D31 1.20476 0.00007 0.00345 0.00043 0.00388 1.20864 D32 -0.88081 0.00005 0.00299 0.00034 0.00333 -0.87748 D33 -2.98510 0.00003 0.00326 0.00028 0.00354 -2.98155 D34 -1.79061 0.00007 0.00359 0.00076 0.00435 -1.78625 D35 2.40701 0.00005 0.00313 0.00067 0.00380 2.41081 D36 0.30273 0.00003 0.00340 0.00061 0.00401 0.30674 D37 0.11689 0.00004 0.00042 0.00006 0.00048 0.11737 D38 -3.03891 0.00002 -0.00051 0.00108 0.00057 -3.03834 D39 3.13482 0.00002 0.00028 -0.00026 0.00002 3.13484 D40 -0.02098 -0.00000 -0.00065 0.00076 0.00011 -0.02087 D41 3.04680 0.00004 0.00045 -0.00033 0.00012 3.04692 D42 -0.09991 0.00000 -0.00036 -0.00003 -0.00039 -0.10030 D43 0.02335 0.00002 0.00053 -0.00012 0.00041 0.02376 D44 -3.12336 -0.00001 -0.00028 0.00018 -0.00010 -3.12346 D45 -3.13539 0.00002 0.00039 0.00072 0.00111 -3.13428 D46 -0.00015 0.00003 -0.00029 0.00108 0.00079 0.00064 D47 -0.01442 -0.00003 -0.00015 -0.00058 -0.00073 -0.01515 D48 3.13259 0.00000 0.00069 -0.00090 -0.00020 3.13239 D49 -3.11169 0.00003 0.00052 0.00082 0.00134 -3.11035 D50 0.00840 0.00001 0.00035 0.00000 0.00035 0.00875 D51 -0.00152 -0.00003 -0.00053 -0.00036 -0.00089 -0.00240 D52 -3.14115 0.00003 -0.00020 0.00105 0.00085 -3.14030 D53 3.13569 -0.00001 -0.00040 0.00083 0.00043 3.13612 D54 0.01111 0.00001 0.00070 -0.00039 0.00031 0.01142 D55 -0.00795 0.00002 0.00001 0.00053 0.00054 -0.00740 D56 3.13168 -0.00004 -0.00032 -0.00088 -0.00120 3.13048 D57 -3.05468 -0.00000 -0.00165 0.00001 -0.00164 -3.05632 D58 -0.93662 -0.00000 -0.00137 0.00003 -0.00134 -0.93797 D59 1.08765 0.00001 -0.00142 0.00005 -0.00138 1.08627 D60 1.16411 -0.00001 -0.00152 -0.00001 -0.00153 1.16258 D61 -3.00102 -0.00001 -0.00125 0.00002 -0.00123 -3.00225 D62 -0.97675 -0.00000 -0.00130 0.00003 -0.00127 -0.97801 D63 -0.89352 -0.00001 -0.00179 -0.00006 -0.00185 -0.89537 D64 1.22454 -0.00000 -0.00152 -0.00003 -0.00155 1.22299 D65 -3.03437 0.00000 -0.00157 -0.00001 -0.00159 -3.03596 D66 1.27573 -0.00001 0.00092 0.00088 0.00180 1.27754 D67 -1.84102 0.00000 0.00157 0.00167 0.00325 -1.83777 D68 -2.92159 0.00000 0.00093 0.00093 0.00186 -2.91973 D69 0.24484 0.00001 0.00159 0.00172 0.00330 0.24815 D70 -0.85062 0.00001 0.00118 0.00093 0.00211 -0.84851 D71 2.31581 0.00001 0.00183 0.00172 0.00355 2.31936 D72 3.01000 -0.00000 0.00085 -0.00201 -0.00116 3.00884 D73 0.91019 -0.00000 0.00080 -0.00205 -0.00125 0.90894 D74 -1.15021 0.00000 0.00082 -0.00204 -0.00122 -1.15142 D75 0.90805 -0.00001 0.00002 -0.00197 -0.00195 0.90610 D76 -1.19175 -0.00001 -0.00003 -0.00201 -0.00204 -1.19380 D77 3.03103 -0.00000 -0.00000 -0.00200 -0.00201 3.02902 D78 -1.18414 -0.00001 0.00008 -0.00204 -0.00197 -1.18610 D79 2.99924 -0.00001 0.00003 -0.00209 -0.00206 2.99718 D80 0.93884 -0.00001 0.00005 -0.00208 -0.00202 0.93682 D81 1.09879 0.00002 -0.00105 0.00015 -0.00090 1.09788 D82 -3.11130 -0.00001 -0.00047 -0.00035 -0.00082 -3.11212 D83 -0.95836 -0.00003 -0.00088 -0.00032 -0.00120 -0.95956 D84 -3.10472 0.00004 -0.00098 0.00060 -0.00038 -3.10510 D85 -1.03162 0.00001 -0.00040 0.00010 -0.00030 -1.03192 D86 1.12132 -0.00001 -0.00081 0.00013 -0.00068 1.12064 D87 -1.00870 0.00003 -0.00099 0.00020 -0.00078 -1.00948 D88 1.06440 -0.00000 -0.00041 -0.00029 -0.00070 1.06370 D89 -3.06584 -0.00002 -0.00082 -0.00026 -0.00108 -3.06693 D90 2.68633 -0.00003 0.00119 -0.00004 0.00114 2.68747 D91 0.57334 -0.00003 0.00162 -0.00048 0.00114 0.57449 D92 -1.41148 -0.00008 0.00113 -0.00040 0.00073 -1.41075 D93 -1.47315 0.00009 0.00175 0.00035 0.00210 -1.47105 D94 2.69705 0.00010 0.00219 -0.00009 0.00210 2.69915 D95 0.71223 0.00004 0.00170 -0.00001 0.00169 0.71392 D96 0.60550 0.00005 0.00160 0.00029 0.00189 0.60739 D97 -1.50749 0.00006 0.00204 -0.00015 0.00189 -1.50560 D98 2.79088 0.00000 0.00155 -0.00007 0.00148 2.79236 D99 -1.42408 -0.00001 -0.00260 0.00110 -0.00150 -1.42558 D100 0.56815 -0.00004 -0.00234 0.00097 -0.00138 0.56678 D101 2.65992 0.00002 -0.00235 0.00096 -0.00140 2.65852 D102 2.73371 -0.00009 -0.00300 0.00114 -0.00186 2.73185 D103 -1.55724 -0.00012 -0.00274 0.00101 -0.00173 -1.55897 D104 0.53452 -0.00006 -0.00275 0.00100 -0.00175 0.53277 D105 0.58534 -0.00004 -0.00257 0.00109 -0.00148 0.58386 D106 2.57758 -0.00007 -0.00232 0.00096 -0.00136 2.57622 D107 -1.61384 -0.00001 -0.00232 0.00095 -0.00137 -1.61522 D108 -0.75720 -0.00003 0.00073 -0.00093 -0.00021 -0.75740 D109 -2.80115 -0.00004 0.00065 -0.00098 -0.00033 -2.80148 D110 1.38450 -0.00004 0.00064 -0.00088 -0.00024 1.38426 D111 1.36980 0.00003 0.00053 -0.00032 0.00021 1.37001 D112 -0.67416 0.00002 0.00045 -0.00037 0.00008 -0.67407 D113 -2.77170 0.00002 0.00045 -0.00027 0.00018 -2.77152 D114 -2.92431 0.00003 0.00090 -0.00038 0.00052 -2.92379 D115 1.31493 0.00002 0.00082 -0.00042 0.00039 1.31532 D116 -0.78262 0.00001 0.00081 -0.00032 0.00049 -0.78213 D117 -0.03422 0.00001 -0.00063 -0.00037 -0.00100 -0.03522 D118 3.11396 -0.00001 0.00008 -0.00075 -0.00067 3.11329 D119 3.12962 0.00003 -0.00045 0.00048 0.00003 3.12965 D120 -0.00538 0.00002 0.00026 0.00010 0.00036 -0.00502 D121 0.01382 -0.00002 0.00060 -0.00117 -0.00057 0.01325 D122 -3.13302 -0.00001 0.00004 -0.00087 -0.00083 -3.13385 D123 -3.14147 -0.00004 -0.00028 -0.00018 -0.00047 3.14125 D124 -0.00512 -0.00002 -0.00085 0.00012 -0.00073 -0.00586 Item Value Threshold Converged? Maximum Force 0.000256 0.002500 YES RMS Force 0.000049 0.001667 YES Maximum Displacement 0.019482 0.010000 NO RMS Displacement 0.005379 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149397 0.000000 3 O 5.190843 2.687874 0.000000 4 O 6.073107 10.791375 10.471201 0.000000 5 O 3.144687 3.603569 3.024489 8.855760 0.000000 6 O 4.700296 9.192159 9.159402 2.224328 7.175893 7 N 5.188852 11.026492 10.243168 2.994633 8.259688 8 N 7.630427 7.241433 8.881342 10.333672 6.551353 9 N 4.885923 3.230892 4.321242 9.783943 2.353870 10 N 6.468364 5.134399 6.481660 10.874639 4.354159 11 N 6.121220 6.215499 7.755302 8.357688 5.544470 12 N 4.422150 4.148463 5.413721 7.886757 3.457652 13 C 4.171700 9.764837 9.036960 2.446748 7.232684 14 C 1.837483 7.258674 6.499448 4.280076 4.773237 15 C 2.759348 8.620174 7.835837 3.765471 5.829781 16 C 1.839027 4.560574 3.785894 6.779966 2.446090 17 C 4.407118 2.477784 2.894043 9.736628 1.418930 18 C 2.774865 3.654027 2.453330 8.292263 1.441596 19 C 4.747502 1.410002 2.379541 9.543929 2.371318 20 C 4.207475 2.447808 1.419655 9.202136 2.377277 21 C 4.840064 9.780439 9.448437 1.365980 7.628603 22 C 6.451572 6.088298 7.660901 9.414378 5.363973 23 C 4.843788 3.949863 5.280782 8.973233 3.134393 24 C 5.875949 5.013802 6.478550 9.737002 4.231002 25 C 5.901968 4.158671 5.272970 10.841534 3.348819 26 C 5.161542 5.341992 6.737877 7.599259 4.703078 27 H 6.585874 0.969219 3.643178 10.937837 4.087874 28 H 5.170849 3.625721 0.969687 10.424888 3.476544 29 H 6.260643 11.198899 10.660521 0.971622 9.175069 30 H 5.209898 11.240332 10.231571 3.887604 8.306791 31 H 6.102346 11.821374 11.069835 2.698708 9.181707 32 H 8.061459 8.056612 9.690155 10.161259 7.306425 33 H 7.980493 7.478609 9.043534 11.065984 6.687202 34 H 4.397619 9.836723 8.927006 2.619052 7.463438 35 H 2.429720 7.459887 6.463428 4.337237 5.224333 36 H 2.423924 6.982784 6.622237 3.993810 4.880362 37 H 2.863427 8.980761 7.905645 4.570200 5.948035 38 H 2.997340 8.669598 8.127292 4.057440 5.797746 39 H 2.422926 4.959972 3.949166 6.567197 3.381857 40 H 2.427892 4.302067 4.212379 6.606328 2.695367 41 H 5.217277 2.581997 2.784431 10.764239 2.075682 42 H 2.904108 4.421413 2.545950 8.614300 2.054266 43 H 4.551369 2.080858 3.310107 8.777869 2.780228 44 H 4.472041 2.902195 2.087956 8.848492 3.314251 45 H 6.395882 4.337749 5.186868 11.668831 3.603422 46 H 5.263649 5.858901 7.163030 6.836177 5.307205 6 7 8 9 10 6 O 0.000000 7 N 3.284335 0.000000 8 N 8.123752 10.356326 0.000000 9 N 7.813530 9.517045 4.631111 0.000000 10 N 8.727573 10.488554 3.067264 2.264745 0.000000 11 N 6.200232 8.773516 2.326232 4.044973 3.715859 12 N 5.883790 8.198825 4.174971 2.463498 3.593133 13 C 2.440924 1.472374 9.700282 8.517643 9.692883 14 C 3.194145 3.832574 8.290384 6.220227 7.712038 15 C 2.854167 2.449037 8.696210 7.190645 8.384630 16 C 5.410431 6.594765 7.488701 4.120592 6.109323 17 C 7.960569 9.419384 6.054156 1.451283 3.643421 18 C 6.874564 7.891044 7.609701 3.500499 5.650352 19 C 7.926114 9.642777 6.736271 2.518153 4.714977 20 C 7.837045 9.165449 7.989866 3.675378 5.937815 21 C 1.202585 2.421610 9.225432 8.562213 9.623717 22 C 7.216671 9.504039 1.357141 3.528438 2.556285 23 C 6.912655 8.950173 3.652538 1.387851 2.301417 24 C 7.576426 9.612561 2.422926 2.208997 1.385238 25 C 8.790950 10.383595 4.279166 1.386110 1.307846 26 C 5.516015 8.135486 3.542915 3.567898 4.027719 27 H 9.248357 11.304001 6.647939 3.135574 4.756625 28 H 9.273634 10.094991 9.661417 5.115276 7.281527 29 H 3.017307 2.814815 11.125747 10.298348 11.492155 30 H 4.184171 1.018361 10.866569 9.744721 10.767506 31 H 3.614032 1.018202 11.099189 10.407590 11.379129 32 H 7.979146 10.296374 1.009779 5.506049 4.057951 33 H 8.843486 10.867799 1.009369 4.724580 2.784061 34 H 3.173256 2.165892 10.489449 8.929329 10.301905 35 H 3.767038 4.106494 9.244541 6.861899 8.534627 36 H 2.598450 4.216039 7.692751 5.967468 7.394477 37 H 3.912141 2.612922 9.309482 7.534770 8.748064 38 H 2.670331 2.690095 7.896608 6.875225 7.806272 39 H 5.517350 6.602988 8.448929 5.084515 7.139632 40 H 5.040475 6.754922 6.683126 3.709894 5.599129 41 H 9.009561 10.311906 6.613760 2.052172 3.868631 42 H 7.361760 7.934173 8.502142 4.343238 6.407284 43 H 7.126276 9.120907 6.245305 2.639236 4.702951 44 H 7.664429 9.095800 8.561216 4.520494 6.771832 45 H 9.665395 11.050338 5.192688 2.146944 2.126004 46 H 4.846661 7.720593 4.381727 4.490150 5.114884 11 12 13 14 15 11 N 0.000000 12 N 2.415650 0.000000 13 C 7.924687 7.103365 0.000000 14 C 6.472614 5.060881 2.560623 0.000000 15 C 7.047918 6.049304 1.532411 1.531155 0.000000 16 C 5.803627 3.627822 5.347541 2.789093 4.182968 17 C 5.206058 3.145031 8.337689 5.866469 6.995009 18 C 6.254368 3.952349 6.730993 4.183581 5.454795 19 C 5.505070 3.212230 8.405785 5.890154 7.226322 20 C 6.618152 4.217214 7.905522 5.355551 6.753233 21 C 7.315396 6.779313 1.538220 3.126182 2.542392 22 C 1.345019 2.818879 8.720184 7.127206 7.680281 23 C 2.680506 1.342205 7.956031 5.850096 6.748367 24 C 2.373933 2.443481 8.761113 6.866139 7.561205 25 C 4.431315 3.525638 9.507104 7.320643 8.132830 26 C 1.340616 1.338105 7.126682 5.460802 6.244415 27 H 5.696283 3.871268 10.050675 7.610509 8.936253 28 H 8.467058 6.095115 8.908135 6.434097 7.745631 29 H 9.157709 8.523905 2.399470 4.452685 3.872445 30 H 9.367398 8.649297 2.051477 4.064564 2.664171 31 H 9.459273 8.963200 2.075611 4.616009 3.354944 32 H 2.499092 4.708776 9.710247 8.531433 8.826472 33 H 3.226363 4.766162 10.267184 8.807325 9.176961 34 H 8.618577 7.561475 1.110146 2.727937 2.157927 35 H 7.351510 5.761907 2.765463 1.098238 2.177831 36 H 5.716457 4.428397 2.872445 1.093435 2.161901 37 H 7.814364 6.713943 2.139452 2.162614 1.098538 38 H 6.382754 5.696105 2.144488 2.166690 1.093391 39 H 6.632141 4.451203 5.268567 2.829924 4.321966 40 H 4.852279 2.681868 5.475331 3.029032 4.400845 41 H 6.063393 4.157176 9.269285 6.790004 7.884998 42 H 7.240184 4.999180 6.852480 4.400123 5.560519 43 H 4.735870 2.407649 7.848676 5.423144 6.769347 44 H 6.966337 4.562988 7.752878 5.278543 6.764634 45 H 5.510512 4.513103 10.197760 7.956701 8.769498 46 H 2.056644 2.060114 6.660597 5.196315 5.980352 16 17 18 19 20 16 C 0.000000 17 C 3.370259 0.000000 18 C 1.529947 2.348414 0.000000 19 C 3.202395 1.544722 2.377142 0.000000 20 C 2.582711 2.370472 1.546146 1.528941 0.000000 21 C 5.687440 8.545617 7.172205 8.483360 8.186019 22 C 6.178360 4.890444 6.334018 5.481010 6.699237 23 C 4.180856 2.560881 4.063703 3.155418 4.338456 24 C 5.473724 3.633895 5.336382 4.420155 5.658535 25 C 5.381784 2.520262 4.667380 3.738711 4.877405 26 C 4.629140 4.446635 5.187405 4.511710 5.506566 27 H 5.042430 2.827588 4.310212 1.935842 3.251110 28 H 3.894009 3.667083 2.649653 3.225483 1.949718 29 H 7.031465 10.137923 8.518610 9.936921 9.454146 30 H 6.734208 9.552267 7.921463 9.844197 9.256404 31 H 7.404428 10.313539 8.751525 10.455748 9.967057 32 H 8.014174 6.896518 8.291111 7.505618 8.719511 33 H 7.904979 6.168812 7.870216 7.022765 8.276852 34 H 5.383602 8.584875 6.760561 8.510991 7.845029 35 H 2.998133 6.315888 4.356767 6.147968 5.386706 36 H 2.857032 5.768684 4.355631 5.659099 5.343479 37 H 4.498668 7.231518 5.578419 7.579047 6.970657 38 H 4.477037 6.893307 5.682992 7.275717 7.014062 39 H 1.097519 4.215009 2.152561 3.734459 2.812656 40 H 1.094772 3.264958 2.169193 2.968013 2.848200 41 H 4.254964 1.096602 2.987427 2.167300 2.816985 42 H 2.157503 3.121326 1.097970 3.292716 2.177936 43 H 2.976250 2.160174 2.704280 1.095242 2.142265 44 H 2.696235 3.348651 2.214034 2.193078 1.099154 45 H 5.888399 2.784321 4.936864 4.086468 5.083870 46 H 4.720676 5.174333 5.536936 5.005605 5.836899 21 22 23 24 25 21 C 0.000000 22 C 8.284849 0.000000 23 C 7.786905 2.384612 0.000000 24 C 8.535557 1.410389 1.398188 0.000000 25 C 9.579260 3.512843 2.207734 2.117733 0.000000 26 C 6.559994 2.304934 2.217301 2.662899 4.355859 27 H 9.936157 5.552833 3.645693 4.573156 3.964198 28 H 9.440277 8.424107 6.040761 7.262566 6.068779 29 H 1.931193 10.171917 9.582744 10.405328 11.377704 30 H 3.321010 10.001087 9.308386 9.993107 10.580729 31 H 2.621438 10.266491 9.786230 10.449836 11.302773 32 H 9.119238 2.031486 4.412963 3.308989 5.249653 33 H 9.906535 2.043401 3.995424 2.623198 4.082630 34 H 2.146203 9.433204 8.458149 9.384795 10.003013 35 H 3.435949 8.035191 6.594142 7.711614 8.035427 36 H 2.858455 6.517878 5.394306 6.401980 7.113533 37 H 3.469100 8.313092 7.264747 8.067933 8.408889 38 H 2.729645 6.977458 6.321904 6.968772 7.700735 39 H 5.627107 7.120055 5.137432 6.468478 6.383744 40 H 5.523422 5.348012 3.469378 4.779779 5.029264 41 H 9.561652 5.570918 3.383686 4.215082 2.585815 42 H 7.507030 7.265902 5.029057 6.227361 5.360150 43 H 7.758412 4.934565 2.751504 4.094650 3.974583 44 H 7.953263 7.233135 4.958523 6.331526 5.798160 45 H 10.388603 4.547607 3.235350 3.175374 1.082954 46 H 5.914099 3.266209 3.206611 3.750464 5.392162 26 27 28 29 30 26 C 0.000000 27 H 4.930601 0.000000 28 H 7.404001 4.583060 0.000000 29 H 8.346661 11.418643 10.526047 0.000000 30 H 8.710200 11.589054 10.008092 3.549019 0.000000 31 H 8.825169 12.083498 10.905716 2.355831 1.636444 32 H 3.830725 7.449827 10.446895 10.996394 10.871040 33 H 4.340453 6.915810 9.828375 11.826174 11.309814 34 H 7.701124 10.193528 8.703590 2.243392 2.450682 35 H 6.248214 7.896405 6.267130 4.322604 4.242770 36 H 4.667583 7.216151 6.686762 4.374686 4.670703 37 H 7.036310 9.381161 7.717996 4.495372 2.388988 38 H 5.743746 8.894362 8.147399 4.357282 3.039155 39 H 5.384106 5.508647 3.871725 6.720019 6.727506 40 H 3.617489 4.589574 4.523323 6.997619 7.046167 41 H 5.423826 3.019120 3.576347 11.131985 10.376492 42 H 6.209714 5.179559 2.370205 8.727952 7.825640 43 H 3.630265 2.207081 4.051171 9.236792 9.424365 44 H 5.749384 3.634092 2.342529 9.072242 9.231220 45 H 5.419006 4.271156 5.954178 12.153149 11.165226 46 H 1.087937 5.481912 7.760221 7.619901 8.380514 31 32 33 34 35 31 H 0.000000 32 H 10.978468 0.000000 33 H 11.654062 1.736422 0.000000 34 H 2.487650 10.548873 11.067763 0.000000 35 H 4.762452 9.508877 9.774282 2.470310 0.000000 36 H 4.899001 7.874843 8.304694 3.147777 1.779301 37 H 3.567950 9.498774 9.697509 2.523560 2.564952 38 H 3.623729 7.973085 8.361424 3.053302 3.079154 39 H 7.325145 8.937064 8.915208 5.083913 2.626539 40 H 7.526223 7.165715 7.190841 5.628414 3.415882 41 H 11.229079 7.523609 6.585296 9.491935 7.193709 42 H 8.808128 9.192853 8.695540 6.795089 4.436110 43 H 9.886976 6.919233 6.674753 7.993524 5.733905 44 H 9.820687 9.220722 8.949265 7.576483 5.137596 45 H 11.997519 6.180322 4.854918 10.651286 8.615002 46 H 8.319170 4.478564 5.257111 7.197493 5.917415 36 37 38 39 40 36 H 0.000000 37 H 3.063730 0.000000 38 H 2.460109 1.767580 0.000000 39 H 2.945977 4.630180 4.843186 0.000000 40 H 2.691246 4.935785 4.521344 1.788817 0.000000 41 H 6.780240 8.020373 7.797226 5.029564 4.294205 42 H 4.815609 5.474995 5.900462 2.503753 3.068738 43 H 5.012820 7.266142 6.778513 3.500446 2.394581 44 H 5.193394 7.057395 7.139118 2.520964 2.901711 45 H 7.860927 8.934474 8.387999 6.858648 5.699709 46 H 4.262144 6.882895 5.546316 5.303790 3.659263 41 42 43 44 45 41 H 0.000000 42 H 3.485424 0.000000 43 H 3.041305 3.762338 0.000000 44 H 3.871216 2.767795 2.417237 0.000000 45 H 2.404143 5.463611 4.568574 6.090987 0.000000 46 H 6.207284 6.550299 4.004164 5.886314 6.439330 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.522497 -1.399155 -1.118370 2 8 0 3.906224 -2.152807 1.670192 3 8 0 2.649237 -4.121798 0.340636 4 8 0 -6.431654 0.941488 1.584258 5 8 0 1.611537 -1.651742 -1.062765 6 8 0 -4.425223 1.663808 0.951706 7 7 0 -6.384400 0.397404 -1.360154 8 7 0 2.977347 4.721971 -0.406580 9 7 0 3.089159 0.093231 -0.503832 10 7 0 3.982929 1.987439 -1.365354 11 7 0 1.489219 3.524266 0.920950 12 7 0 1.432251 1.110884 1.008736 13 6 0 -5.424674 -0.125755 -0.373689 14 6 0 -3.025383 -0.990164 -0.143484 15 6 0 -4.067603 -0.335062 -1.054009 16 6 0 -0.425928 -1.914850 0.264966 17 6 0 2.825500 -1.330279 -0.402221 18 6 0 0.841850 -2.580736 -0.273618 19 6 0 2.679230 -1.849205 1.045359 20 6 0 1.807496 -3.085508 0.823332 21 6 0 -5.339546 0.905387 0.764564 22 6 0 2.482555 3.530326 0.014129 23 6 0 2.414724 1.148053 0.095018 24 6 0 2.993766 2.299440 -0.447150 25 6 0 3.995349 0.679677 -1.373431 26 6 0 1.034220 2.340459 1.355494 27 1 0 4.258839 -1.327063 2.035152 28 1 0 2.089734 -4.883885 0.125063 29 1 0 -7.036258 0.211169 1.371801 30 1 0 -6.515884 -0.286173 -2.103453 31 1 0 -7.298608 0.561563 -0.943007 32 1 0 2.449949 5.552377 -0.178698 33 1 0 3.577959 4.737926 -1.217651 34 1 0 -5.742441 -1.088173 0.079302 35 1 0 -3.423781 -1.909755 0.305690 36 1 0 -2.750411 -0.301345 0.659958 37 1 0 -4.231590 -0.965869 -1.938303 38 1 0 -3.705193 0.634995 -1.404937 39 1 0 -0.968161 -2.635736 0.890149 40 1 0 -0.169295 -1.035420 0.864356 41 1 0 3.670890 -1.838139 -0.881731 42 1 0 0.561882 -3.412820 -0.933005 43 1 0 2.100783 -1.119360 1.621798 44 1 0 1.282203 -3.390736 1.739324 45 1 0 4.643223 0.063864 -1.984842 46 1 0 0.230287 2.390390 2.086797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2300202 0.1023591 0.0791325 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.5848102783 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1648.31905009 A.U. after 9 cycles Convg = 0.4610D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000141605 RMS 0.000029881 Step number 22 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 3.00D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00196 0.00210 0.00240 0.00282 0.00296 Eigenvalues --- 0.00448 0.00470 0.00590 0.00647 0.00773 Eigenvalues --- 0.01254 0.01366 0.01868 0.02005 0.02157 Eigenvalues --- 0.02223 0.02291 0.02351 0.02378 0.02426 Eigenvalues --- 0.02488 0.02737 0.03131 0.03202 0.03485 Eigenvalues --- 0.03582 0.03838 0.04078 0.04121 0.04231 Eigenvalues --- 0.04330 0.04753 0.04879 0.05062 0.05125 Eigenvalues --- 0.05292 0.05414 0.05541 0.05660 0.05683 Eigenvalues --- 0.05739 0.05890 0.05973 0.06709 0.06827 Eigenvalues --- 0.07127 0.07669 0.08338 0.08400 0.10166 Eigenvalues --- 0.11079 0.11116 0.12342 0.12852 0.13738 Eigenvalues --- 0.14011 0.15594 0.15946 0.15987 0.16001 Eigenvalues --- 0.16003 0.16008 0.16072 0.16099 0.16199 Eigenvalues --- 0.16408 0.17510 0.17576 0.18309 0.19369 Eigenvalues --- 0.21026 0.22029 0.22226 0.22538 0.23509 Eigenvalues --- 0.23817 0.24414 0.24584 0.24956 0.25002 Eigenvalues --- 0.25114 0.25275 0.25577 0.25662 0.25817 Eigenvalues --- 0.26349 0.27407 0.27755 0.27868 0.28014 Eigenvalues --- 0.28650 0.29940 0.33930 0.34061 0.34250 Eigenvalues --- 0.34306 0.34346 0.34379 0.34552 0.34606 Eigenvalues --- 0.34639 0.34717 0.34848 0.35253 0.35950 Eigenvalues --- 0.39338 0.39691 0.39982 0.41176 0.41493 Eigenvalues --- 0.42880 0.43080 0.43953 0.43972 0.44169 Eigenvalues --- 0.45089 0.50309 0.50910 0.51104 0.51320 Eigenvalues --- 0.51405 0.52936 0.53153 0.54083 0.55566 Eigenvalues --- 0.57028 0.61034 0.62645 0.63424 0.70475 Eigenvalues --- 0.77436 0.981481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 1.22002 0.20006 -0.43335 -0.19322 0.18730 DIIS coeff's: 0.03354 -0.01428 0.01440 -0.03470 0.02021 Cosine: 0.524 > 0.500 Length: 1.939 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.00522400 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00001046 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47234 -0.00000 0.00003 0.00004 0.00007 3.47241 R2 3.47526 -0.00005 0.00010 -0.00018 -0.00007 3.47518 R3 2.66452 0.00002 0.00012 -0.00002 0.00009 2.66461 R4 1.83156 0.00003 0.00006 0.00003 0.00009 1.83165 R5 2.68276 -0.00009 -0.00006 -0.00021 -0.00027 2.68249 R6 1.83244 -0.00001 -0.00003 -0.00002 -0.00005 1.83239 R7 2.58133 -0.00009 -0.00025 -0.00007 -0.00032 2.58101 R8 1.83610 -0.00004 0.00006 -0.00003 0.00003 1.83613 R9 2.68139 -0.00006 -0.00010 -0.00009 -0.00018 2.68121 R10 2.72422 -0.00004 0.00013 -0.00008 0.00005 2.72427 R11 2.27256 -0.00001 0.00007 -0.00003 0.00004 2.27260 R12 2.78238 -0.00006 0.00008 -0.00011 -0.00002 2.78236 R13 1.92442 -0.00001 0.00001 -0.00001 0.00001 1.92443 R14 1.92412 -0.00001 0.00002 -0.00000 0.00002 1.92414 R15 2.56462 0.00007 0.00021 0.00020 0.00042 2.56504 R16 1.90821 -0.00004 0.00004 0.00002 0.00006 1.90827 R17 1.90743 -0.00004 0.00004 0.00002 0.00006 1.90749 R18 2.74253 -0.00006 -0.00012 0.00006 -0.00006 2.74247 R19 2.62266 -0.00012 -0.00002 -0.00004 -0.00006 2.62260 R20 2.61937 -0.00000 -0.00003 0.00005 0.00002 2.61939 R21 2.61772 0.00002 -0.00001 0.00004 0.00003 2.61775 R22 2.47147 0.00004 0.00004 -0.00001 0.00004 2.47151 R23 2.54172 0.00002 -0.00006 0.00001 -0.00005 2.54167 R24 2.53340 0.00002 0.00004 0.00000 0.00004 2.53344 R25 2.53640 -0.00003 -0.00010 -0.00003 -0.00012 2.53628 R26 2.52865 0.00003 0.00001 0.00001 0.00002 2.52867 R27 2.89584 -0.00001 -0.00003 -0.00008 -0.00012 2.89572 R28 2.90681 0.00006 0.00009 0.00013 0.00021 2.90703 R29 2.09787 -0.00000 -0.00004 0.00001 -0.00003 2.09784 R30 2.89346 -0.00001 -0.00005 0.00001 -0.00005 2.89342 R31 2.07537 -0.00001 -0.00003 0.00002 -0.00002 2.07535 R32 2.06629 0.00000 0.00002 0.00001 0.00003 2.06633 R33 2.07594 -0.00001 0.00003 -0.00002 0.00001 2.07594 R34 2.06621 0.00001 -0.00001 0.00001 -0.00000 2.06621 R35 2.89118 -0.00002 -0.00004 -0.00016 -0.00020 2.89098 R36 2.07401 0.00000 -0.00003 0.00002 -0.00001 2.07400 R37 2.06882 0.00003 0.00003 0.00002 0.00005 2.06887 R38 2.91910 0.00007 -0.00014 0.00015 0.00001 2.91911 R39 2.07228 -0.00002 0.00002 -0.00002 -0.00000 2.07228 R40 2.92179 0.00014 0.00024 0.00038 0.00062 2.92241 R41 2.07486 0.00001 0.00001 -0.00003 -0.00002 2.07484 R42 2.88928 -0.00002 0.00019 -0.00015 0.00004 2.88932 R43 2.06971 0.00000 -0.00002 0.00004 0.00002 2.06972 R44 2.07710 -0.00001 -0.00006 -0.00001 -0.00007 2.07703 R45 2.66525 -0.00004 -0.00002 -0.00010 -0.00012 2.66513 R46 2.64219 -0.00002 0.00001 0.00002 0.00002 2.64221 R47 2.04649 -0.00005 -0.00005 -0.00003 -0.00008 2.04641 R48 2.05590 -0.00007 -0.00005 -0.00006 -0.00011 2.05579 A1 1.72240 -0.00006 -0.00030 -0.00018 -0.00048 1.72193 A2 1.87550 -0.00005 -0.00041 0.00000 -0.00040 1.87510 A3 1.88300 0.00005 0.00020 0.00003 0.00023 1.88323 A4 1.92455 0.00003 0.00013 -0.00000 0.00013 1.92468 A5 1.92618 0.00002 -0.00001 0.00017 0.00023 1.92641 A6 1.91205 0.00000 -0.00010 0.00006 -0.00005 1.91200 A7 1.94771 0.00001 -0.00022 0.00004 -0.00018 1.94752 A8 1.86641 -0.00000 -0.00003 0.00002 -0.00002 1.86639 A9 2.05071 -0.00000 -0.00042 -0.00064 -0.00105 2.04966 A10 2.07136 -0.00002 -0.00038 -0.00069 -0.00106 2.07029 A11 2.07045 -0.00002 -0.00050 -0.00075 -0.00124 2.06921 A12 2.24849 -0.00005 0.00005 0.00029 0.00034 2.24883 A13 2.18669 0.00002 -0.00004 -0.00039 -0.00043 2.18625 A14 1.84091 0.00003 -0.00004 0.00002 -0.00002 1.84089 A15 1.80914 -0.00001 0.00001 -0.00003 -0.00002 1.80912 A16 2.06368 0.00003 0.00005 0.00004 0.00009 2.06377 A17 1.94841 0.00001 0.00017 -0.00002 0.00015 1.94856 A18 1.90533 0.00001 0.00004 0.00010 0.00014 1.90547 A19 1.86885 -0.00000 -0.00013 0.00009 -0.00004 1.86881 A20 1.97669 -0.00000 -0.00015 0.00007 -0.00009 1.97660 A21 1.95096 -0.00000 0.00006 -0.00022 -0.00016 1.95080 A22 1.89255 -0.00000 0.00007 -0.00002 0.00006 1.89260 A23 1.87029 0.00000 0.00012 -0.00003 0.00009 1.87038 A24 1.91395 0.00002 0.00025 0.00007 0.00032 1.91427 A25 1.90426 -0.00003 0.00025 -0.00038 -0.00013 1.90413 A26 1.90115 0.00001 -0.00060 0.00035 -0.00025 1.90090 A27 1.93322 -0.00000 0.00006 -0.00001 0.00004 1.93327 A28 1.91622 0.00000 0.00003 0.00005 0.00008 1.91631 A29 1.89461 0.00000 -0.00000 -0.00008 -0.00008 1.89453 A30 1.97929 -0.00001 0.00006 -0.00017 -0.00011 1.97918 A31 1.87927 0.00002 -0.00006 0.00018 0.00011 1.87938 A32 1.89108 -0.00001 0.00013 -0.00020 -0.00007 1.89101 A33 1.91200 -0.00001 0.00009 0.00002 0.00011 1.91210 A34 1.92286 0.00001 -0.00019 0.00016 -0.00003 1.92283 A35 1.87609 0.00000 -0.00002 0.00002 -0.00000 1.87609 A36 1.92981 0.00004 0.00024 0.00027 0.00051 1.93032 A37 1.89450 0.00001 0.00021 -0.00002 0.00018 1.89468 A38 1.90324 -0.00004 -0.00031 0.00002 -0.00029 1.90295 A39 1.90080 -0.00005 -0.00020 -0.00022 -0.00042 1.90038 A40 1.92635 0.00004 0.00023 0.00008 0.00031 1.92666 A41 1.90877 -0.00000 -0.00018 -0.00013 -0.00031 1.90846 A42 1.92309 0.00004 0.00022 0.00012 0.00032 1.92341 A43 1.85368 0.00001 -0.00011 -0.00012 -0.00020 1.85349 A44 1.92952 -0.00003 -0.00025 0.00003 -0.00023 1.92929 A45 1.99580 -0.00010 -0.00005 -0.00013 -0.00020 1.99560 A46 1.85833 0.00003 0.00016 -0.00025 -0.00008 1.85825 A47 1.90413 0.00006 0.00002 0.00037 0.00038 1.90450 A48 1.93334 0.00004 0.00028 0.00016 0.00043 1.93377 A49 1.83932 0.00001 0.00026 -0.00012 0.00016 1.83948 A50 1.87105 -0.00002 -0.00017 -0.00006 -0.00023 1.87082 A51 1.99310 -0.00007 -0.00025 -0.00024 -0.00050 1.99261 A52 1.90705 0.00003 0.00006 0.00022 0.00028 1.90733 A53 1.91550 0.00001 -0.00018 0.00003 -0.00015 1.91535 A54 1.98800 0.00005 0.00030 0.00022 0.00050 1.98851 A55 1.96752 -0.00002 -0.00007 -0.00001 -0.00008 1.96744 A56 1.94964 -0.00001 -0.00025 -0.00004 -0.00028 1.94936 A57 1.76149 0.00001 0.00010 0.00014 0.00027 1.76176 A58 1.89586 -0.00004 -0.00018 -0.00015 -0.00033 1.89552 A59 1.89034 0.00001 0.00012 -0.00017 -0.00005 1.89029 A60 1.94700 0.00002 0.00004 0.00014 0.00018 1.94718 A61 1.87713 0.00001 0.00026 -0.00003 0.00023 1.87736 A62 1.94336 -0.00002 -0.00007 0.00008 0.00001 1.94337 A63 1.76719 -0.00004 0.00011 -0.00013 -0.00000 1.76719 A64 1.96430 0.00000 -0.00017 -0.00004 -0.00022 1.96408 A65 1.95628 0.00003 -0.00013 -0.00003 -0.00017 1.95611 A66 2.09187 -0.00001 0.00006 0.00004 0.00010 2.09197 A67 2.00151 0.00003 0.00013 0.00003 0.00016 2.00167 A68 2.18951 -0.00002 -0.00017 -0.00008 -0.00025 2.18926 A69 2.07398 0.00001 -0.00002 0.00001 -0.00001 2.07397 A70 2.13267 0.00001 0.00004 -0.00001 0.00003 2.13270 A71 2.07631 -0.00002 -0.00003 -0.00000 -0.00003 2.07629 A72 2.25030 -0.00005 0.00007 -0.00003 0.00005 2.25035 A73 1.83103 0.00003 0.00006 -0.00002 0.00004 1.83107 A74 2.20176 0.00002 -0.00014 0.00005 -0.00009 2.20166 A75 2.30795 0.00001 -0.00003 -0.00000 -0.00004 2.30791 A76 1.94688 -0.00001 -0.00005 0.00003 -0.00003 1.94685 A77 2.02834 0.00001 0.00008 -0.00002 0.00006 2.02840 A78 1.99652 -0.00003 0.00001 -0.00000 0.00001 1.99653 A79 2.09986 0.00004 0.00010 0.00002 0.00012 2.09998 A80 2.18679 -0.00001 -0.00012 -0.00001 -0.00013 2.18666 A81 2.24780 -0.00005 -0.00014 -0.00005 -0.00019 2.24761 A82 2.01324 0.00003 0.00002 0.00007 0.00009 2.01333 A83 2.02214 0.00002 0.00012 -0.00002 0.00010 2.02224 D1 3.00595 0.00001 -0.00128 -0.00067 -0.00195 3.00400 D2 -1.15700 0.00000 -0.00089 -0.00088 -0.00177 -1.15877 D3 0.90851 -0.00000 -0.00110 -0.00099 -0.00209 0.90642 D4 2.94866 -0.00005 0.00101 -0.00186 -0.00084 2.94781 D5 0.86465 -0.00001 0.00098 -0.00173 -0.00075 0.86390 D6 -1.21346 0.00001 0.00125 -0.00158 -0.00032 -1.21378 D7 1.46816 -0.00003 -0.00212 -0.00159 -0.00371 1.46445 D8 -2.82126 0.00000 -0.00183 -0.00127 -0.00309 -2.82435 D9 -0.68791 -0.00000 -0.00190 -0.00153 -0.00343 -0.69134 D10 -1.13410 -0.00002 -0.00447 -0.00162 -0.00609 -1.14018 D11 -3.05712 0.00001 -0.00476 -0.00152 -0.00629 -3.06341 D12 1.07646 -0.00002 -0.00473 -0.00151 -0.00624 1.07023 D13 -3.03214 -0.00002 0.00091 -0.00064 0.00026 -3.03188 D14 0.13414 -0.00005 0.00036 -0.00052 -0.00017 0.13397 D15 -2.39747 0.00010 -0.00202 0.00052 -0.00150 -2.39897 D16 -0.22703 -0.00000 -0.00202 0.00035 -0.00168 -0.22871 D17 1.83633 0.00006 -0.00220 0.00073 -0.00146 1.83487 D18 1.94825 -0.00004 0.00243 -0.00061 0.00182 1.95007 D19 -0.21576 0.00001 0.00240 -0.00034 0.00207 -0.21369 D20 -2.25565 0.00000 0.00255 -0.00029 0.00226 -2.25339 D21 1.09049 -0.00000 0.00092 -0.00026 0.00067 1.09116 D22 -3.07768 -0.00001 0.00094 -0.00041 0.00053 -3.07715 D23 -1.01989 -0.00001 0.00091 -0.00035 0.00056 -1.01933 D24 -3.12912 0.00000 0.00068 -0.00017 0.00050 -3.12862 D25 -1.01410 -0.00000 0.00069 -0.00033 0.00036 -1.01374 D26 1.04368 -0.00000 0.00066 -0.00027 0.00039 1.04408 D27 -0.22894 -0.00006 -0.00144 -0.00265 -0.00409 -0.23303 D28 2.93590 -0.00006 -0.00119 -0.00276 -0.00395 2.93195 D29 -2.92043 0.00004 0.00159 0.00239 0.00398 -2.91646 D30 0.24441 0.00004 0.00184 0.00227 0.00411 0.24852 D31 1.20864 -0.00000 0.00165 0.00005 0.00172 1.21036 D32 -0.87748 0.00003 0.00168 0.00020 0.00187 -0.87561 D33 -2.98155 0.00000 0.00157 0.00000 0.00157 -2.97998 D34 -1.78625 0.00001 0.00199 0.00089 0.00290 -1.78336 D35 2.41081 0.00005 0.00202 0.00105 0.00305 2.41386 D36 0.30674 0.00002 0.00191 0.00085 0.00275 0.30949 D37 0.11737 0.00001 0.00031 0.00047 0.00078 0.11815 D38 -3.03834 -0.00001 0.00002 0.00017 0.00019 -3.03815 D39 3.13484 0.00000 0.00002 -0.00028 -0.00026 3.13458 D40 -0.02087 -0.00002 -0.00027 -0.00058 -0.00085 -0.02171 D41 3.04692 -0.00000 0.00004 -0.00035 -0.00031 3.04661 D42 -0.10030 -0.00001 -0.00034 -0.00039 -0.00073 -0.10103 D43 0.02376 0.00001 0.00030 0.00030 0.00060 0.02436 D44 -3.12346 0.00000 -0.00008 0.00026 0.00019 -3.12327 D45 -3.13428 -0.00001 0.00039 -0.00040 -0.00001 -3.13429 D46 0.00064 -0.00001 -0.00000 -0.00051 -0.00051 0.00013 D47 -0.01515 -0.00000 -0.00019 0.00012 -0.00007 -0.01522 D48 3.13239 0.00001 0.00021 0.00016 0.00037 3.13276 D49 -3.11035 -0.00001 0.00033 -0.00028 0.00005 -3.11031 D50 0.00875 -0.00001 0.00009 -0.00017 -0.00008 0.00867 D51 -0.00240 0.00002 -0.00029 0.00088 0.00058 -0.00182 D52 -3.14030 -0.00003 -0.00010 -0.00096 -0.00106 -3.14136 D53 3.13612 -0.00002 -0.00009 -0.00012 -0.00021 3.13591 D54 0.01142 0.00001 0.00025 0.00024 0.00049 0.01191 D55 -0.00740 -0.00002 0.00012 -0.00088 -0.00076 -0.00816 D56 3.13048 0.00003 -0.00007 0.00096 0.00089 3.13137 D57 -3.05632 0.00001 -0.00058 -0.00085 -0.00143 -3.05775 D58 -0.93797 -0.00001 -0.00048 -0.00081 -0.00129 -0.93925 D59 1.08627 -0.00000 -0.00047 -0.00080 -0.00127 1.08500 D60 1.16258 0.00000 -0.00048 -0.00089 -0.00136 1.16121 D61 -3.00225 -0.00001 -0.00037 -0.00085 -0.00122 -3.00347 D62 -0.97801 -0.00000 -0.00036 -0.00084 -0.00120 -0.97921 D63 -0.89537 0.00001 -0.00070 -0.00071 -0.00141 -0.89678 D64 1.22299 -0.00000 -0.00060 -0.00067 -0.00127 1.22172 D65 -3.03596 0.00000 -0.00059 -0.00066 -0.00125 -3.03721 D66 1.27754 0.00001 0.00136 0.00016 0.00151 1.27905 D67 -1.83777 -0.00002 0.00077 0.00028 0.00105 -1.83672 D68 -2.91973 0.00002 0.00135 0.00021 0.00156 -2.91817 D69 0.24815 -0.00002 0.00076 0.00034 0.00110 0.24924 D70 -0.84851 0.00002 0.00155 0.00004 0.00159 -0.84692 D71 2.31936 -0.00002 0.00096 0.00017 0.00113 2.32049 D72 3.00884 -0.00001 -0.00112 0.00102 -0.00010 3.00874 D73 0.90894 -0.00002 -0.00114 0.00090 -0.00024 0.90870 D74 -1.15142 -0.00002 -0.00106 0.00077 -0.00029 -1.15171 D75 0.90610 0.00001 -0.00163 0.00146 -0.00017 0.90593 D76 -1.19380 0.00000 -0.00165 0.00133 -0.00032 -1.19411 D77 3.02902 0.00000 -0.00157 0.00120 -0.00036 3.02866 D78 -1.18610 0.00001 -0.00169 0.00153 -0.00016 -1.18626 D79 2.99718 0.00000 -0.00171 0.00140 -0.00030 2.99688 D80 0.93682 0.00000 -0.00162 0.00127 -0.00035 0.93647 D81 1.09788 0.00001 -0.00111 -0.00015 -0.00127 1.09662 D82 -3.11212 0.00000 -0.00074 -0.00035 -0.00108 -3.11321 D83 -0.95956 -0.00001 -0.00111 -0.00031 -0.00141 -0.96098 D84 -3.10510 0.00002 -0.00083 -0.00015 -0.00099 -3.10609 D85 -1.03192 0.00001 -0.00046 -0.00035 -0.00081 -1.03273 D86 1.12064 -0.00000 -0.00083 -0.00031 -0.00114 1.11950 D87 -1.00948 0.00000 -0.00103 -0.00040 -0.00144 -1.01092 D88 1.06370 -0.00000 -0.00067 -0.00060 -0.00126 1.06244 D89 -3.06693 -0.00001 -0.00103 -0.00056 -0.00159 -3.06852 D90 2.68747 0.00002 0.00095 0.00007 0.00102 2.68849 D91 0.57449 0.00001 0.00080 -0.00011 0.00070 0.57518 D92 -1.41075 0.00001 0.00068 0.00007 0.00075 -1.40999 D93 -1.47105 0.00000 0.00111 0.00005 0.00116 -1.46989 D94 2.69915 -0.00000 0.00097 -0.00013 0.00084 2.69999 D95 0.71392 -0.00001 0.00085 0.00005 0.00090 0.71481 D96 0.60739 0.00002 0.00130 -0.00010 0.00120 0.60859 D97 -1.50560 0.00001 0.00116 -0.00028 0.00088 -1.50472 D98 2.79236 0.00001 0.00104 -0.00010 0.00093 2.79329 D99 -1.42558 -0.00001 -0.00223 0.00026 -0.00197 -1.42755 D100 0.56678 -0.00001 -0.00186 0.00021 -0.00164 0.56514 D101 2.65852 -0.00001 -0.00203 0.00008 -0.00194 2.65658 D102 2.73185 -0.00003 -0.00261 0.00029 -0.00232 2.72953 D103 -1.55897 -0.00003 -0.00224 0.00024 -0.00199 -1.56096 D104 0.53277 -0.00002 -0.00240 0.00011 -0.00230 0.53047 D105 0.58386 -0.00003 -0.00237 0.00015 -0.00222 0.58165 D106 2.57622 -0.00003 -0.00200 0.00010 -0.00189 2.57434 D107 -1.61522 -0.00002 -0.00217 -0.00003 -0.00219 -1.61741 D108 -0.75740 -0.00002 0.00045 -0.00032 0.00013 -0.75727 D109 -2.80148 -0.00003 0.00026 -0.00040 -0.00015 -2.80163 D110 1.38426 -0.00002 0.00045 -0.00026 0.00019 1.38445 D111 1.37001 0.00004 0.00084 0.00002 0.00086 1.37087 D112 -0.67407 0.00003 0.00065 -0.00006 0.00057 -0.67350 D113 -2.77152 0.00004 0.00084 0.00008 0.00092 -2.77060 D114 -2.92379 0.00000 0.00073 -0.00014 0.00059 -2.92319 D115 1.31532 -0.00001 0.00053 -0.00022 0.00031 1.31563 D116 -0.78213 -0.00000 0.00073 -0.00008 0.00065 -0.78148 D117 -0.03522 0.00000 -0.00043 -0.00034 -0.00077 -0.03599 D118 3.11329 0.00000 -0.00002 -0.00023 -0.00025 3.11304 D119 3.12965 0.00000 -0.00018 -0.00046 -0.00063 3.12901 D120 -0.00502 -0.00000 0.00023 -0.00035 -0.00012 -0.00514 D121 0.01325 0.00002 0.00018 0.00070 0.00087 0.01412 D122 -3.13385 0.00002 -0.00014 0.00061 0.00046 -3.13339 D123 3.14125 -0.00000 -0.00010 0.00040 0.00031 3.14155 D124 -0.00586 -0.00000 -0.00042 0.00031 -0.00010 -0.00596 Item Value Threshold Converged? Maximum Force 0.000142 0.002500 YES RMS Force 0.000030 0.001667 YES Maximum Displacement 0.021583 0.010000 NO RMS Displacement 0.005226 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149924 0.000000 3 O 5.191471 2.687974 0.000000 4 O 6.071744 10.787396 10.464793 0.000000 5 O 3.144841 3.603873 3.026172 8.854309 0.000000 6 O 4.699411 9.187988 9.154165 2.224262 7.175120 7 N 5.189408 11.025988 10.243421 2.995558 8.260233 8 N 7.636124 7.239819 8.882184 10.350561 6.552450 9 N 4.887857 3.230565 4.322017 9.787445 2.354027 10 N 6.469462 5.135113 6.482456 10.882102 4.353415 11 N 6.129410 6.212219 7.755929 8.374570 5.546406 12 N 4.430180 4.144827 5.414435 7.895695 3.460196 13 C 4.171820 9.764507 9.035701 2.446831 7.232987 14 C 1.837521 7.259032 6.498177 4.278302 4.773577 15 C 2.759673 8.620108 7.835804 3.765154 5.830259 16 C 1.838988 4.561424 3.785273 6.776087 2.446382 17 C 4.407787 2.478236 2.895064 9.736159 1.418833 18 C 2.775232 3.654358 2.453638 8.288612 1.441620 19 C 4.747988 1.410052 2.379643 9.540813 2.371073 20 C 4.207803 2.447799 1.419514 9.196363 2.377707 21 C 4.839447 9.777669 9.444108 1.365811 7.628106 22 C 6.457525 6.086153 7.661571 9.428975 5.365151 23 C 4.848492 3.947953 5.281515 8.980590 3.135628 24 C 5.879954 5.012628 6.479297 9.747034 4.231613 25 C 5.901783 4.160169 5.273766 10.845520 3.347476 26 C 5.170638 5.338238 6.738559 7.613201 4.705533 27 H 6.586105 0.969265 3.643124 10.935837 4.086591 28 H 5.174557 3.624687 0.969660 10.418102 3.482166 29 H 6.259443 11.195980 10.654869 0.971639 9.173787 30 H 5.211200 11.241486 10.233946 3.888208 8.308139 31 H 6.102729 11.820533 11.069359 2.699626 9.182058 32 H 8.065732 8.054748 9.690355 10.178588 7.306351 33 H 7.982451 7.478222 9.043981 11.079004 6.686448 34 H 4.397909 9.838096 8.926024 2.618702 7.464073 35 H 2.429643 7.461348 6.461818 4.334656 5.224560 36 H 2.423774 6.981810 6.619026 3.991902 4.880515 37 H 2.863826 8.981596 7.907308 4.570173 5.948518 38 H 2.997864 8.668510 8.127442 4.057721 5.798419 39 H 2.423032 4.961013 3.947286 6.561934 3.381867 40 H 2.427647 4.303208 4.211821 6.601964 2.696652 41 H 5.217234 2.583336 2.785407 10.763189 2.075437 42 H 2.905589 4.421041 2.545594 8.611378 2.054110 43 H 4.551717 2.080713 3.310066 8.775157 2.779361 44 H 4.471583 2.902106 2.087810 8.839837 3.314105 45 H 6.393851 4.340745 5.187771 11.670727 3.601221 46 H 5.275158 5.854057 7.163601 6.853129 5.310340 6 7 8 9 10 6 O 0.000000 7 N 3.283842 0.000000 8 N 8.140095 10.364578 0.000000 9 N 7.817299 9.519250 4.631273 0.000000 10 N 8.735573 10.490761 3.067345 2.264775 0.000000 11 N 6.216065 8.783647 2.326390 4.044911 3.715772 12 N 5.891494 8.206072 4.175099 2.463440 3.593050 13 C 2.440894 1.472361 9.711751 8.521017 9.697211 14 C 3.192811 3.832584 8.300950 6.223993 7.716409 15 C 2.853916 2.449097 8.704983 7.193346 8.387412 16 C 5.406581 6.594332 7.494610 4.123423 6.111925 17 C 7.960534 9.420167 6.054382 1.451250 3.643255 18 C 6.871389 7.891528 7.612163 3.501291 5.650519 19 C 7.922686 9.642533 6.736070 2.517970 4.715351 20 C 7.831475 9.165115 7.990705 3.675685 5.938151 21 C 1.202609 2.421652 9.240690 8.566022 9.630677 22 C 7.230801 9.511756 1.357360 3.528402 2.556222 23 C 6.919670 8.954880 3.652754 1.387821 2.301419 24 C 7.586429 9.617535 2.423083 2.209013 1.385256 25 C 8.795712 10.384303 4.279282 1.386119 1.307865 26 C 5.528527 8.145148 3.543159 3.567934 4.027760 27 H 9.245421 11.303464 6.644018 3.132860 4.755086 28 H 9.268924 10.097713 9.664991 5.118647 7.285080 29 H 3.017309 2.816368 11.141717 10.301814 11.498793 30 H 4.183837 1.018364 10.873102 9.746987 10.768548 31 H 3.613220 1.018212 11.108547 10.409968 11.381966 32 H 7.995435 10.303263 1.009812 5.505487 4.057428 33 H 8.856334 10.871479 1.009403 4.724248 2.783872 34 H 3.173581 2.165806 10.502336 8.933689 10.306994 35 H 3.765318 4.106841 9.255876 6.866027 8.539186 36 H 2.596792 4.215698 7.706275 5.972198 7.401345 37 H 3.912057 2.613694 9.315305 7.536399 8.748365 38 H 2.670513 2.689518 7.904411 6.877518 7.808932 39 H 5.512198 6.602769 8.455818 5.087395 7.142578 40 H 5.035654 6.753002 6.690763 3.714738 5.604366 41 H 9.009493 10.312427 6.613669 2.052084 3.868427 42 H 7.359808 7.936571 8.504436 4.343170 6.406276 43 H 7.122365 9.120064 6.245235 2.638984 4.703470 44 H 7.655489 9.093977 8.561452 4.520373 6.771914 45 H 9.668545 11.049307 5.192681 2.146988 2.125914 46 H 4.861409 7.733466 4.381909 4.490141 5.114871 11 12 13 14 15 11 N 0.000000 12 N 2.415572 0.000000 13 C 7.938180 7.112902 0.000000 14 C 6.485727 5.071680 2.560457 0.000000 15 C 7.058990 6.057885 1.532349 1.531130 0.000000 16 C 5.811148 3.635809 5.346746 2.788523 4.182492 17 C 5.206256 3.145398 8.338749 5.867823 6.995986 18 C 6.257986 3.956512 6.730674 4.183194 5.455021 19 C 5.504107 3.210916 8.405779 5.890763 7.226414 20 C 6.618977 4.218135 7.904383 5.354661 6.752841 21 C 7.331155 6.788340 1.538333 3.125085 2.542297 22 C 1.344992 2.818795 8.730924 7.137597 7.688783 23 C 2.680479 1.342140 7.962708 5.857422 6.753976 24 C 2.373835 2.443376 8.768494 6.873641 7.566956 25 C 4.431232 3.525554 9.509280 7.322979 8.133955 26 C 1.340640 1.338116 7.139498 5.474233 6.255451 27 H 5.690877 3.865626 10.051104 7.611727 8.936290 28 H 8.470046 6.097945 8.908263 6.434054 7.747956 29 H 9.174437 8.533618 2.399685 4.451147 3.872228 30 H 9.376718 8.657034 2.051435 4.065249 2.664540 31 H 9.470223 8.970635 2.075484 4.615833 3.354904 32 H 2.498709 4.708175 9.720871 8.541007 8.833912 33 H 3.225846 4.765569 10.274183 8.813858 9.181351 34 H 8.634269 7.573367 1.110129 2.728385 2.157902 35 H 7.365908 5.774079 2.765243 1.098228 2.177834 36 H 5.731912 4.439911 2.872420 1.093452 2.161952 37 H 7.823289 6.721753 2.139485 2.162674 1.098543 38 H 6.391838 5.702527 2.144382 2.166647 1.093390 39 H 6.640913 4.459812 5.267565 2.828997 4.321527 40 H 4.860704 2.691167 5.473760 3.028346 4.399430 41 H 6.063236 4.157178 9.269724 6.790475 7.885505 42 H 7.244355 5.003755 6.853289 4.400328 5.562201 43 H 4.734728 2.405584 7.848732 5.424202 6.769126 44 H 6.966273 4.562889 7.750159 5.276286 6.762843 45 H 5.510378 4.513034 10.197869 7.956918 8.768741 46 H 2.056673 2.060142 6.676971 5.213047 5.994637 16 17 18 19 20 16 C 0.000000 17 C 3.371553 0.000000 18 C 1.529841 2.348543 0.000000 19 C 3.203479 1.544729 2.377408 0.000000 20 C 2.582481 2.370756 1.546471 1.528960 0.000000 21 C 5.684582 8.545973 7.169842 8.481245 8.181816 22 C 6.184393 4.890532 6.336586 5.480452 6.699912 23 C 4.186113 2.561032 4.066048 3.154772 4.339067 24 C 5.478415 3.633939 5.338113 4.419893 5.659091 25 C 5.383194 2.519958 4.666776 3.739249 4.877552 26 C 4.637488 4.447008 5.191659 4.510539 5.507519 27 H 5.043869 2.826116 4.310215 1.935648 3.251364 28 H 3.894592 3.670629 2.652860 3.225831 1.949727 29 H 7.028320 10.137701 8.515558 9.934754 9.449442 30 H 6.735185 9.553767 7.923441 9.845419 9.258103 31 H 7.403704 10.314220 8.751631 10.455268 9.966207 32 H 8.018983 6.895975 8.292582 7.504863 8.719632 33 H 7.908293 6.168356 7.870687 7.022565 8.276942 34 H 5.383925 8.586724 6.760817 8.512626 7.845035 35 H 2.998399 6.317495 4.356533 6.149718 5.386496 36 H 2.855045 5.770036 4.353968 5.658562 5.340522 37 H 4.499084 7.232293 5.579603 7.579843 6.971823 38 H 4.476020 6.894082 5.683111 7.274789 7.013074 39 H 1.097514 4.216136 2.152158 3.735913 2.812233 40 H 1.094799 3.267729 2.169345 2.969509 2.847517 41 H 4.255345 1.096602 2.986753 2.167585 2.817056 42 H 2.157606 3.120488 1.097958 3.292400 2.178108 43 H 2.977859 2.159940 2.704629 1.095250 2.142248 44 H 2.695034 3.348632 2.214137 2.192945 1.099117 45 H 5.888317 2.783957 4.935134 4.087467 5.083882 46 H 4.730443 5.174761 5.542140 5.004003 5.837921 21 22 23 24 25 21 C 0.000000 22 C 8.298359 0.000000 23 C 7.794216 2.384612 0.000000 24 C 8.545039 1.410324 1.398199 0.000000 25 C 9.583230 3.512788 2.207701 2.117747 0.000000 26 C 6.573456 2.304992 2.217370 2.662924 4.355890 27 H 9.934760 5.548372 3.641446 4.569578 3.963460 28 H 9.436384 8.427382 6.043945 7.265971 6.072291 29 H 1.931141 10.185981 9.590222 10.414913 11.381057 30 H 3.321042 10.007654 9.313032 9.997243 10.580739 31 H 2.621138 10.275050 9.791253 10.455415 11.303875 32 H 9.134325 2.031081 4.412420 3.308454 5.249094 33 H 9.917868 2.043002 3.995001 2.622846 4.082400 34 H 2.146355 9.445561 8.466410 9.393470 10.005753 35 H 3.434366 8.046427 6.602263 7.719686 8.037787 36 H 2.857272 6.530820 5.402891 6.411671 7.117826 37 H 3.469197 8.319133 7.269053 8.071535 8.408058 38 H 2.729961 6.984744 6.326360 6.973736 7.701975 39 H 5.623172 7.126998 5.143065 6.473709 6.385263 40 H 5.519851 5.355665 3.476457 4.786543 5.033356 41 H 9.561613 5.570709 3.383597 4.214923 2.585619 42 H 7.505678 7.268449 5.031136 6.228622 5.358095 43 H 7.756299 4.934021 2.750669 4.094428 3.975175 44 H 7.946335 7.233119 4.958429 6.331524 5.798171 45 H 10.390663 4.547477 3.235307 3.175324 1.082912 46 H 5.930572 3.266225 3.206630 3.750433 5.392144 26 27 28 29 30 26 C 0.000000 27 H 4.924933 0.000000 28 H 7.406770 4.582149 0.000000 29 H 8.361124 11.417739 10.519989 0.000000 30 H 8.719839 11.589835 10.013526 3.550092 0.000000 31 H 8.835310 12.082928 10.907249 2.357767 1.636444 32 H 3.830290 7.446059 10.449661 11.012663 10.875923 33 H 4.339961 6.913434 9.831536 11.837963 11.311444 34 H 7.716568 10.196259 8.703146 2.242792 2.450359 35 H 6.263196 7.899355 6.265709 4.320246 4.243941 36 H 4.682703 7.216599 6.683928 4.373160 4.671015 37 H 7.045930 9.381587 7.722944 4.495423 2.390127 38 H 5.752246 8.892802 8.150509 4.357603 3.038771 39 H 5.393683 5.511107 3.869415 6.715753 6.729099 40 H 3.626513 4.591661 4.523166 6.994140 7.045579 41 H 5.423845 3.018183 3.579985 11.130930 10.377621 42 H 6.214738 5.178770 2.374370 8.725455 7.829664 43 H 3.628610 2.207471 4.051032 9.235321 9.424978 44 H 5.749302 3.635059 2.340340 9.065228 9.232016 45 H 5.419017 4.272043 5.957793 12.154195 11.163394 46 H 1.087877 5.475374 7.762683 7.637811 8.393654 31 32 33 34 35 31 H 0.000000 32 H 10.986713 0.000000 33 H 11.658893 1.735839 0.000000 34 H 2.487545 10.561218 11.075936 0.000000 35 H 4.762594 9.519560 9.781437 2.470728 0.000000 36 H 4.898419 7.887657 8.314570 3.148759 1.779258 37 H 3.568656 9.503030 9.698587 2.523115 2.565175 38 H 3.623115 7.979153 8.365151 3.053281 3.079121 39 H 7.324526 8.943163 8.919406 5.084199 2.626640 40 H 7.524051 7.172078 7.196407 5.628563 3.416530 41 H 11.229443 7.522902 6.584841 9.492655 7.193923 42 H 8.810029 9.194276 8.695342 6.795716 4.435662 43 H 9.886044 6.918551 6.674643 7.996002 5.736950 44 H 9.818245 9.220235 8.948909 7.575567 5.136768 45 H 11.996823 6.179675 4.854644 10.651531 8.614885 46 H 8.332505 4.478195 5.256587 7.217093 5.936199 36 37 38 39 40 36 H 0.000000 37 H 3.063814 0.000000 38 H 2.460021 1.767583 0.000000 39 H 2.942910 4.631182 4.842089 0.000000 40 H 2.689210 4.935114 4.518924 1.788639 0.000000 41 H 6.780898 8.020573 7.798082 5.029465 4.296368 42 H 4.814452 5.477914 5.902578 2.503092 3.069018 43 H 5.012715 7.266566 6.776503 3.503220 2.396338 44 H 5.188049 7.057907 7.136155 2.520110 2.898837 45 H 7.863214 8.931660 8.387848 6.858468 5.702605 46 H 4.280445 6.896014 5.557258 5.315292 3.668635 41 42 43 44 45 41 H 0.000000 42 H 3.483202 0.000000 43 H 3.041452 3.762512 0.000000 44 H 3.871326 2.768607 2.416833 0.000000 45 H 2.404057 5.459841 4.569557 6.091106 0.000000 46 H 6.207295 6.556862 4.001881 5.886125 6.439304 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.526584 -1.394392 -1.121363 2 8 0 3.898831 -2.158656 1.671903 3 8 0 2.638107 -4.125996 0.343236 4 8 0 -6.433323 0.940915 1.587205 5 8 0 1.607087 -1.652709 -1.063024 6 8 0 -4.425842 1.663694 0.958751 7 7 0 -6.385029 0.413366 -1.361139 8 7 0 2.995253 4.717274 -0.406583 9 7 0 3.089975 0.087996 -0.504068 10 7 0 3.988246 1.978994 -1.368037 11 7 0 1.504985 3.524743 0.923477 12 7 0 1.439495 1.111659 1.011376 13 6 0 -5.427614 -0.117239 -0.376424 14 6 0 -3.030167 -0.986473 -0.147031 15 6 0 -4.070202 -0.325959 -1.056102 16 6 0 -0.432458 -1.913895 0.262429 17 6 0 2.821752 -1.334620 -0.402348 18 6 0 0.835179 -2.580792 -0.274933 19 6 0 2.673267 -1.852567 1.045365 20 6 0 1.798709 -3.086961 0.823691 21 6 0 -5.341396 0.907767 0.767427 22 6 0 2.496640 3.527227 0.014843 23 6 0 2.420190 1.145213 0.095705 24 6 0 3.002376 2.294547 -0.447482 25 6 0 3.996063 0.671177 -1.375980 26 6 0 1.046241 2.342615 1.358727 27 1 0 4.254224 -1.332714 2.033828 28 1 0 2.077625 -4.888898 0.133285 29 1 0 -7.039014 0.212613 1.370881 30 1 0 -6.517625 -0.266195 -2.107919 31 1 0 -7.299164 0.577695 -0.943876 32 1 0 2.468815 5.548732 -0.180172 33 1 0 3.591522 4.730524 -1.220943 34 1 0 -5.748171 -1.081303 0.071025 35 1 0 -3.430637 -1.907121 0.298094 36 1 0 -2.754826 -0.301369 0.659480 37 1 0 -4.234155 -0.952751 -1.943259 38 1 0 -3.705822 0.644991 -1.402489 39 1 0 -0.976288 -2.635095 0.885852 40 1 0 -0.175888 -1.035689 0.863687 41 1 0 3.665612 -1.845156 -0.881712 42 1 0 0.555431 -3.412526 -0.934837 43 1 0 2.096108 -1.120897 1.620794 44 1 0 1.271600 -3.389640 1.739441 45 1 0 4.640563 0.053165 -1.988663 46 1 0 0.244598 2.395450 2.092249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299511 0.1022375 0.0790860 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.1257440860 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) 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) = -1648.31905248 A.U. after 10 cycles Convg = 0.3697D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000124552 RMS 0.000023522 Step number 23 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.49D+00 RLast= 1.98D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00198 0.00219 0.00238 0.00283 0.00325 Eigenvalues --- 0.00402 0.00474 0.00597 0.00650 0.00752 Eigenvalues --- 0.01241 0.01368 0.01852 0.01986 0.02152 Eigenvalues --- 0.02195 0.02224 0.02339 0.02365 0.02438 Eigenvalues --- 0.02547 0.02721 0.03094 0.03342 0.03463 Eigenvalues --- 0.03590 0.03982 0.04099 0.04137 0.04293 Eigenvalues --- 0.04361 0.04753 0.04876 0.05048 0.05136 Eigenvalues --- 0.05309 0.05396 0.05475 0.05605 0.05666 Eigenvalues --- 0.05715 0.05879 0.05968 0.06723 0.06876 Eigenvalues --- 0.07132 0.07656 0.08329 0.08404 0.10195 Eigenvalues --- 0.11093 0.11119 0.12325 0.12839 0.13766 Eigenvalues --- 0.14002 0.15593 0.15896 0.15991 0.15998 Eigenvalues --- 0.16003 0.16014 0.16035 0.16110 0.16339 Eigenvalues --- 0.16448 0.16916 0.17554 0.18329 0.19532 Eigenvalues --- 0.21059 0.22030 0.22238 0.22524 0.23568 Eigenvalues --- 0.23842 0.24378 0.24603 0.24952 0.24977 Eigenvalues --- 0.25109 0.25286 0.25575 0.25643 0.25740 Eigenvalues --- 0.26419 0.27232 0.27550 0.27868 0.28172 Eigenvalues --- 0.28478 0.29776 0.33906 0.34061 0.34248 Eigenvalues --- 0.34304 0.34338 0.34386 0.34555 0.34607 Eigenvalues --- 0.34645 0.34695 0.34849 0.35264 0.35963 Eigenvalues --- 0.39468 0.39775 0.40040 0.41191 0.41460 Eigenvalues --- 0.42635 0.43066 0.43939 0.43972 0.44163 Eigenvalues --- 0.44497 0.50306 0.50871 0.50975 0.51314 Eigenvalues --- 0.51327 0.52210 0.52983 0.54019 0.55506 Eigenvalues --- 0.56616 0.61032 0.62460 0.63287 0.70360 Eigenvalues --- 0.77543 0.980631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.440 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.09436 0.13473 -0.54230 0.19541 0.21387 DIIS coeff's: -0.07532 -0.01637 -0.00438 Cosine: 0.945 > 0.500 Length: 1.328 GDIIS step was calculated using 8 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.00356633 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.47241 0.00000 -0.00001 0.00004 0.00003 3.47244 R2 3.47518 -0.00004 -0.00006 -0.00004 -0.00010 3.47508 R3 2.66461 -0.00002 0.00003 -0.00001 0.00002 2.66463 R4 1.83165 0.00000 0.00002 0.00001 0.00002 1.83167 R5 2.68249 -0.00003 -0.00010 -0.00005 -0.00015 2.68234 R6 1.83239 0.00000 -0.00001 0.00001 -0.00000 1.83239 R7 2.58101 -0.00000 -0.00003 -0.00011 -0.00015 2.58086 R8 1.83613 -0.00006 -0.00003 0.00000 -0.00003 1.83610 R9 2.68121 -0.00003 -0.00006 -0.00012 -0.00018 2.68103 R10 2.72427 -0.00006 0.00000 -0.00014 -0.00014 2.72413 R11 2.27260 -0.00002 -0.00001 0.00001 0.00001 2.27261 R12 2.78236 -0.00005 -0.00005 -0.00005 -0.00010 2.78226 R13 1.92443 -0.00001 -0.00001 0.00000 -0.00001 1.92442 R14 1.92414 -0.00001 -0.00001 -0.00000 -0.00001 1.92413 R15 2.56504 0.00004 -0.00001 0.00027 0.00026 2.56530 R16 1.90827 -0.00002 -0.00005 0.00009 0.00004 1.90831 R17 1.90749 -0.00001 -0.00004 0.00009 0.00005 1.90754 R18 2.74247 -0.00006 0.00005 0.00006 0.00011 2.74257 R19 2.62260 -0.00009 -0.00008 -0.00002 -0.00010 2.62251 R20 2.61939 0.00001 -0.00000 0.00003 0.00003 2.61942 R21 2.61775 0.00002 -0.00001 0.00004 0.00003 2.61778 R22 2.47151 0.00002 0.00003 -0.00001 0.00003 2.47153 R23 2.54167 0.00002 0.00002 -0.00004 -0.00002 2.54165 R24 2.53344 0.00001 0.00000 -0.00001 -0.00001 2.53344 R25 2.53628 0.00000 -0.00000 -0.00004 -0.00004 2.53624 R26 2.52867 0.00001 0.00002 0.00002 0.00004 2.52871 R27 2.89572 0.00003 -0.00004 0.00011 0.00007 2.89579 R28 2.90703 0.00003 0.00006 0.00009 0.00016 2.90718 R29 2.09784 0.00000 -0.00000 0.00000 0.00000 2.09784 R30 2.89342 0.00000 -0.00000 -0.00002 -0.00002 2.89340 R31 2.07535 0.00000 -0.00001 0.00001 0.00000 2.07535 R32 2.06633 -0.00001 0.00001 -0.00004 -0.00003 2.06630 R33 2.07594 -0.00001 -0.00001 -0.00001 -0.00002 2.07593 R34 2.06621 0.00001 0.00001 0.00000 0.00001 2.06622 R35 2.89098 -0.00001 -0.00007 0.00004 -0.00002 2.89096 R36 2.07400 0.00001 -0.00002 0.00005 0.00003 2.07403 R37 2.06887 0.00003 0.00003 0.00001 0.00003 2.06890 R38 2.91911 0.00002 0.00016 -0.00001 0.00015 2.91927 R39 2.07228 -0.00001 -0.00005 0.00002 -0.00003 2.07225 R40 2.92241 0.00007 0.00011 0.00016 0.00027 2.92267 R41 2.07484 -0.00000 0.00002 -0.00005 -0.00003 2.07481 R42 2.88932 -0.00005 -0.00006 -0.00003 -0.00009 2.88922 R43 2.06972 0.00000 0.00000 0.00000 0.00000 2.06973 R44 2.07703 -0.00000 -0.00001 0.00001 -0.00000 2.07703 R45 2.66513 -0.00002 -0.00005 -0.00001 -0.00006 2.66507 R46 2.64221 -0.00001 0.00000 0.00002 0.00002 2.64223 R47 2.04641 -0.00002 -0.00006 0.00002 -0.00004 2.04637 R48 2.05579 -0.00003 -0.00007 0.00000 -0.00007 2.05572 A1 1.72193 0.00001 -0.00005 -0.00001 -0.00006 1.72186 A2 1.87510 -0.00000 -0.00011 0.00002 -0.00009 1.87501 A3 1.88323 0.00002 0.00004 0.00014 0.00018 1.88342 A4 1.92468 0.00001 0.00013 -0.00005 0.00008 1.92476 A5 1.92641 -0.00002 0.00017 -0.00007 0.00010 1.92651 A6 1.91200 0.00000 0.00004 -0.00003 0.00001 1.91201 A7 1.94752 0.00002 0.00006 0.00006 0.00012 1.94764 A8 1.86639 -0.00001 0.00001 -0.00005 -0.00003 1.86636 A9 2.04966 0.00000 -0.00008 -0.00057 -0.00067 2.04899 A10 2.07029 -0.00001 -0.00013 -0.00063 -0.00077 2.06952 A11 2.06921 -0.00001 -0.00012 -0.00072 -0.00085 2.06836 A12 2.24883 -0.00012 0.00007 -0.00007 -0.00000 2.24883 A13 2.18625 0.00009 -0.00011 0.00004 -0.00007 2.18618 A14 1.84089 0.00003 0.00000 -0.00001 -0.00000 1.84089 A15 1.80912 -0.00001 -0.00004 0.00006 0.00002 1.80914 A16 2.06377 0.00002 0.00005 -0.00000 0.00005 2.06382 A17 1.94856 -0.00002 0.00005 -0.00002 0.00002 1.94858 A18 1.90547 -0.00001 0.00001 -0.00001 -0.00000 1.90547 A19 1.86881 -0.00001 0.00008 -0.00010 -0.00002 1.86879 A20 1.97660 0.00001 0.00003 -0.00004 -0.00001 1.97659 A21 1.95080 0.00002 -0.00003 0.00012 0.00008 1.95088 A22 1.89260 -0.00001 -0.00003 0.00001 -0.00001 1.89259 A23 1.87038 -0.00001 -0.00006 0.00003 -0.00003 1.87035 A24 1.91427 -0.00001 0.00002 0.00006 0.00008 1.91435 A25 1.90413 -0.00001 -0.00020 -0.00000 -0.00020 1.90393 A26 1.90090 0.00002 0.00014 -0.00006 0.00008 1.90098 A27 1.93327 -0.00000 -0.00006 -0.00003 -0.00009 1.93318 A28 1.91631 -0.00000 0.00009 -0.00004 0.00006 1.91636 A29 1.89453 0.00001 0.00001 0.00007 0.00008 1.89461 A30 1.97918 0.00003 -0.00002 0.00010 0.00007 1.97925 A31 1.87938 0.00000 0.00006 -0.00007 -0.00000 1.87938 A32 1.89101 -0.00001 -0.00004 0.00006 0.00003 1.89104 A33 1.91210 -0.00003 -0.00007 -0.00017 -0.00024 1.91186 A34 1.92283 0.00001 0.00006 0.00007 0.00013 1.92296 A35 1.87609 0.00001 0.00000 0.00001 0.00001 1.87610 A36 1.93032 0.00001 0.00008 0.00008 0.00016 1.93048 A37 1.89468 -0.00000 0.00007 -0.00010 -0.00002 1.89466 A38 1.90295 0.00000 -0.00003 -0.00004 -0.00007 1.90289 A39 1.90038 -0.00001 -0.00015 -0.00003 -0.00018 1.90020 A40 1.92666 0.00000 0.00007 0.00009 0.00016 1.92682 A41 1.90846 -0.00000 -0.00004 -0.00000 -0.00005 1.90841 A42 1.92341 -0.00003 0.00014 -0.00012 0.00002 1.92344 A43 1.85349 0.00002 -0.00007 0.00032 0.00025 1.85373 A44 1.92929 0.00001 -0.00015 -0.00005 -0.00020 1.92909 A45 1.99560 -0.00006 -0.00014 -0.00038 -0.00052 1.99507 A46 1.85825 0.00005 -0.00000 0.00006 0.00006 1.85831 A47 1.90450 0.00002 0.00022 0.00018 0.00039 1.90490 A48 1.93377 -0.00004 0.00015 0.00021 0.00035 1.93412 A49 1.83948 0.00003 -0.00017 0.00011 -0.00006 1.83942 A50 1.87082 0.00000 -0.00002 -0.00035 -0.00037 1.87045 A51 1.99261 -0.00001 -0.00021 0.00015 -0.00006 1.99254 A52 1.90733 0.00003 0.00010 0.00000 0.00011 1.90744 A53 1.91535 -0.00001 0.00015 -0.00015 -0.00000 1.91535 A54 1.98851 0.00002 0.00015 -0.00004 0.00010 1.98861 A55 1.96744 0.00001 0.00013 -0.00016 -0.00003 1.96741 A56 1.94936 0.00001 -0.00018 0.00015 -0.00003 1.94933 A57 1.76176 0.00001 0.00022 0.00010 0.00032 1.76208 A58 1.89552 -0.00003 -0.00015 -0.00007 -0.00023 1.89530 A59 1.89029 -0.00001 -0.00015 0.00001 -0.00013 1.89016 A60 1.94718 0.00000 0.00009 -0.00002 0.00006 1.94724 A61 1.87736 0.00004 -0.00003 0.00031 0.00028 1.87763 A62 1.94337 -0.00001 -0.00001 0.00007 0.00006 1.94343 A63 1.76719 -0.00004 -0.00017 0.00006 -0.00011 1.76708 A64 1.96408 0.00001 0.00001 -0.00017 -0.00016 1.96392 A65 1.95611 -0.00000 0.00010 -0.00023 -0.00013 1.95597 A66 2.09197 -0.00003 -0.00003 -0.00001 -0.00004 2.09194 A67 2.00167 0.00001 0.00008 -0.00002 0.00005 2.00172 A68 2.18926 0.00002 -0.00005 0.00005 -0.00001 2.18926 A69 2.07397 0.00000 0.00002 -0.00005 -0.00003 2.07394 A70 2.13270 0.00001 0.00000 0.00004 0.00004 2.13274 A71 2.07629 -0.00001 -0.00002 -0.00000 -0.00002 2.07627 A72 2.25035 -0.00006 0.00001 -0.00006 -0.00006 2.25029 A73 1.83107 0.00002 0.00001 0.00005 0.00006 1.83114 A74 2.20166 0.00004 -0.00002 0.00001 -0.00001 2.20165 A75 2.30791 0.00003 -0.00003 0.00007 0.00004 2.30795 A76 1.94685 -0.00001 0.00001 -0.00007 -0.00006 1.94679 A77 2.02840 -0.00001 0.00002 0.00000 0.00002 2.02843 A78 1.99653 -0.00003 0.00001 -0.00003 -0.00002 1.99651 A79 2.09998 0.00002 0.00007 -0.00001 0.00006 2.10004 A80 2.18666 0.00001 -0.00008 0.00004 -0.00004 2.18662 A81 2.24761 -0.00001 -0.00008 0.00002 -0.00006 2.24755 A82 2.01333 0.00001 0.00005 0.00000 0.00005 2.01338 A83 2.02224 -0.00000 0.00003 -0.00002 0.00001 2.02225 D1 3.00400 0.00002 0.00156 0.00079 0.00235 3.00636 D2 -1.15877 0.00000 0.00137 0.00080 0.00216 -1.15661 D3 0.90642 0.00001 0.00135 0.00084 0.00219 0.90860 D4 2.94781 -0.00001 -0.00079 0.00043 -0.00037 2.94745 D5 0.86390 -0.00001 -0.00070 0.00048 -0.00022 0.86367 D6 -1.21378 -0.00000 -0.00068 0.00056 -0.00012 -1.21390 D7 1.46445 -0.00002 0.00009 -0.00173 -0.00164 1.46281 D8 -2.82435 0.00001 0.00056 -0.00174 -0.00118 -2.82554 D9 -0.69134 0.00000 0.00033 -0.00172 -0.00140 -0.69274 D10 -1.14018 -0.00000 0.00079 -0.00069 0.00009 -1.14009 D11 -3.06341 0.00002 0.00096 -0.00092 0.00004 -3.06337 D12 1.07023 0.00000 0.00086 -0.00088 -0.00002 1.07021 D13 -3.03188 -0.00004 -0.00057 -0.00032 -0.00089 -3.03277 D14 0.13397 -0.00004 -0.00041 -0.00094 -0.00135 0.13262 D15 -2.39897 0.00009 0.00160 0.00115 0.00276 -2.39621 D16 -0.22871 0.00001 0.00147 0.00082 0.00229 -0.22642 D17 1.83487 0.00005 0.00161 0.00119 0.00279 1.83766 D18 1.95007 -0.00002 -0.00172 -0.00008 -0.00180 1.94826 D19 -0.21369 -0.00000 -0.00144 -0.00046 -0.00190 -0.21559 D20 -2.25339 -0.00000 -0.00153 -0.00017 -0.00170 -2.25509 D21 1.09116 -0.00002 -0.00032 -0.00044 -0.00077 1.09039 D22 -3.07715 0.00000 -0.00031 -0.00037 -0.00068 -3.07783 D23 -1.01933 -0.00001 -0.00032 -0.00042 -0.00074 -1.02007 D24 -3.12862 -0.00001 -0.00024 -0.00048 -0.00072 -3.12934 D25 -1.01374 0.00001 -0.00023 -0.00041 -0.00064 -1.01438 D26 1.04408 -0.00000 -0.00023 -0.00046 -0.00070 1.04338 D27 -0.23303 -0.00004 -0.00066 -0.00253 -0.00318 -0.23621 D28 2.93195 -0.00003 -0.00051 -0.00219 -0.00269 2.92926 D29 -2.91646 0.00002 0.00021 0.00203 0.00224 -2.91422 D30 0.24852 0.00003 0.00036 0.00237 0.00273 0.25125 D31 1.21036 -0.00003 0.00007 -0.00010 -0.00004 1.21032 D32 -0.87561 0.00001 0.00015 -0.00016 -0.00001 -0.87562 D33 -2.97998 -0.00001 -0.00003 -0.00020 -0.00023 -2.98021 D34 -1.78336 -0.00001 0.00046 0.00033 0.00079 -1.78257 D35 2.41386 0.00003 0.00054 0.00027 0.00081 2.41467 D36 0.30949 0.00000 0.00036 0.00023 0.00059 0.31008 D37 0.11815 -0.00000 0.00027 0.00041 0.00068 0.11883 D38 -3.03815 0.00001 0.00049 0.00013 0.00062 -3.03753 D39 3.13458 -0.00000 -0.00007 0.00005 -0.00002 3.13456 D40 -0.02171 0.00001 0.00015 -0.00023 -0.00008 -0.02180 D41 3.04661 -0.00002 -0.00016 -0.00045 -0.00061 3.04600 D42 -0.10103 -0.00002 -0.00024 -0.00035 -0.00059 -0.10162 D43 0.02436 -0.00000 0.00015 -0.00010 0.00005 0.02442 D44 -3.12327 0.00001 0.00007 0.00000 0.00007 -3.12320 D45 -3.13429 0.00000 0.00012 -0.00018 -0.00006 -3.13435 D46 0.00013 0.00001 0.00047 -0.00053 -0.00006 0.00007 D47 -0.01522 -0.00001 -0.00037 0.00038 0.00001 -0.01521 D48 3.13276 -0.00001 -0.00029 0.00027 -0.00002 3.13274 D49 -3.11031 0.00001 0.00005 0.00071 0.00076 -3.10954 D50 0.00867 0.00000 -0.00010 0.00038 0.00029 0.00896 D51 -0.00182 -0.00002 0.00008 -0.00092 -0.00084 -0.00266 D52 -3.14136 0.00003 0.00021 0.00097 0.00118 -3.14018 D53 3.13591 -0.00000 0.00013 -0.00065 -0.00052 3.13539 D54 0.01191 -0.00002 -0.00013 -0.00031 -0.00044 0.01147 D55 -0.00816 0.00003 0.00004 0.00084 0.00088 -0.00728 D56 3.13137 -0.00003 -0.00009 -0.00106 -0.00115 3.13022 D57 -3.05775 0.00002 0.00027 0.00207 0.00234 -3.05542 D58 -0.93925 0.00000 0.00021 0.00186 0.00207 -0.93718 D59 1.08500 0.00000 0.00023 0.00187 0.00210 1.08710 D60 1.16121 0.00002 0.00019 0.00212 0.00231 1.16352 D61 -3.00347 0.00000 0.00013 0.00192 0.00205 -3.00143 D62 -0.97921 0.00000 0.00014 0.00193 0.00207 -0.97714 D63 -0.89678 0.00002 0.00029 0.00202 0.00231 -0.89447 D64 1.22172 -0.00000 0.00023 0.00181 0.00205 1.22377 D65 -3.03721 -0.00000 0.00025 0.00182 0.00207 -3.03514 D66 1.27905 -0.00000 -0.00029 0.00057 0.00027 1.27932 D67 -1.83672 -0.00000 -0.00013 -0.00009 -0.00022 -1.83694 D68 -2.91817 -0.00000 -0.00025 0.00056 0.00031 -2.91786 D69 0.24924 -0.00001 -0.00009 -0.00010 -0.00019 0.24906 D70 -0.84692 -0.00000 -0.00034 0.00065 0.00032 -0.84660 D71 2.32049 -0.00000 -0.00018 -0.00000 -0.00018 2.32032 D72 3.00874 -0.00002 -0.00047 0.00005 -0.00042 3.00833 D73 0.90870 -0.00002 -0.00049 0.00020 -0.00029 0.90841 D74 -1.15171 -0.00001 -0.00049 0.00025 -0.00024 -1.15195 D75 0.90593 0.00001 -0.00019 0.00003 -0.00016 0.90577 D76 -1.19411 0.00001 -0.00021 0.00018 -0.00003 -1.19415 D77 3.02866 0.00001 -0.00021 0.00023 0.00002 3.02868 D78 -1.18626 0.00000 -0.00023 -0.00001 -0.00024 -1.18650 D79 2.99688 -0.00000 -0.00024 0.00014 -0.00011 2.99678 D80 0.93647 0.00001 -0.00024 0.00019 -0.00005 0.93641 D81 1.09662 0.00000 0.00019 0.00006 0.00025 1.09687 D82 -3.11321 0.00001 -0.00007 0.00046 0.00039 -3.11282 D83 -0.96098 0.00000 0.00006 0.00036 0.00042 -0.96055 D84 -3.10609 0.00000 0.00023 -0.00003 0.00020 -3.10589 D85 -1.03273 0.00001 -0.00003 0.00036 0.00034 -1.03239 D86 1.11950 0.00000 0.00010 0.00027 0.00037 1.11987 D87 -1.01092 -0.00001 0.00013 -0.00000 0.00012 -1.01080 D88 1.06244 -0.00000 -0.00013 0.00039 0.00026 1.06270 D89 -3.06852 -0.00000 -0.00000 0.00030 0.00030 -3.06822 D90 2.68849 0.00003 -0.00045 -0.00098 -0.00143 2.68706 D91 0.57518 0.00001 -0.00082 -0.00083 -0.00165 0.57353 D92 -1.40999 0.00003 -0.00070 -0.00087 -0.00157 -1.41156 D93 -1.46989 -0.00003 -0.00041 -0.00114 -0.00155 -1.47144 D94 2.69999 -0.00006 -0.00078 -0.00100 -0.00177 2.69822 D95 0.71481 -0.00003 -0.00066 -0.00103 -0.00169 0.71313 D96 0.60859 0.00000 -0.00035 -0.00119 -0.00153 0.60706 D97 -1.50472 -0.00002 -0.00072 -0.00104 -0.00176 -1.50648 D98 2.79329 0.00000 -0.00060 -0.00107 -0.00167 2.79162 D99 -1.42755 -0.00002 0.00091 -0.00047 0.00043 -1.42712 D100 0.56514 0.00001 0.00082 -0.00010 0.00072 0.56586 D101 2.65658 -0.00002 0.00084 -0.00042 0.00042 2.65700 D102 2.72953 0.00001 0.00097 -0.00090 0.00007 2.72960 D103 -1.56096 0.00004 0.00088 -0.00053 0.00036 -1.56061 D104 0.53047 0.00002 0.00090 -0.00084 0.00006 0.53053 D105 0.58165 -0.00001 0.00087 -0.00090 -0.00002 0.58162 D106 2.57434 0.00002 0.00078 -0.00052 0.00026 2.57460 D107 -1.61741 -0.00000 0.00080 -0.00084 -0.00003 -1.61745 D108 -0.75727 -0.00001 -0.00041 0.00082 0.00041 -0.75686 D109 -2.80163 -0.00001 -0.00042 0.00070 0.00028 -2.80135 D110 1.38445 0.00000 -0.00038 0.00097 0.00060 1.38504 D111 1.37087 0.00002 -0.00004 0.00076 0.00072 1.37158 D112 -0.67350 0.00002 -0.00005 0.00064 0.00059 -0.67291 D113 -2.77060 0.00003 -0.00000 0.00091 0.00090 -2.76970 D114 -2.92319 -0.00001 -0.00016 0.00072 0.00056 -2.92263 D115 1.31563 -0.00001 -0.00017 0.00060 0.00043 1.31606 D116 -0.78148 -0.00000 -0.00013 0.00087 0.00075 -0.78073 D117 -0.03599 0.00000 0.00022 -0.00065 -0.00043 -0.03642 D118 3.11304 -0.00001 -0.00014 -0.00029 -0.00043 3.11261 D119 3.12901 0.00001 0.00037 -0.00031 0.00006 3.12908 D120 -0.00514 0.00000 0.00001 0.00005 0.00006 -0.00508 D121 0.01412 -0.00001 -0.00039 0.00048 0.00009 0.01422 D122 -3.13339 -0.00000 -0.00010 0.00019 0.00009 -3.13330 D123 3.14155 -0.00000 -0.00017 0.00020 0.00003 3.14158 D124 -0.00596 0.00001 0.00011 -0.00008 0.00003 -0.00593 Item Value Threshold Converged? Maximum Force 0.000125 0.002500 YES RMS Force 0.000024 0.001667 YES Maximum Displacement 0.016909 0.010000 NO RMS Displacement 0.003566 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149968 0.000000 3 O 5.191633 2.688013 0.000000 4 O 6.072625 10.789763 10.466598 0.000000 5 O 3.145499 3.603770 3.025930 8.856678 0.000000 6 O 4.701544 9.194543 9.159726 2.224173 7.179890 7 N 5.189225 11.027224 10.242155 2.995732 8.261979 8 N 7.630501 7.241142 8.882882 10.340630 6.552356 9 N 4.885815 3.231120 4.323132 9.785925 2.354016 10 N 6.465544 5.136401 6.484279 10.876710 4.352973 11 N 6.123609 6.213004 7.755103 8.365977 5.546305 12 N 4.426282 4.145091 5.413100 7.892660 3.460368 13 C 4.171921 9.764940 9.035059 2.446879 7.234315 14 C 1.837536 7.258779 6.497993 4.279306 4.774226 15 C 2.759757 8.620859 7.835566 3.765216 5.831732 16 C 1.838932 4.561211 3.785306 6.777938 2.446610 17 C 4.407489 2.478398 2.896108 9.737313 1.418738 18 C 2.775327 3.654313 2.453746 8.290358 1.441545 19 C 4.748018 1.410064 2.379779 9.542912 2.371283 20 C 4.207948 2.447745 1.419434 9.198431 2.377711 21 C 4.840749 9.781177 9.446832 1.365732 7.631218 22 C 6.451914 6.087280 7.661730 9.420591 5.364908 23 C 4.844794 3.948658 5.281550 8.977106 3.135592 24 C 5.875360 5.013777 6.480052 9.741070 4.231368 25 C 5.899213 4.161182 5.275948 10.842507 3.347098 26 C 5.165866 5.338514 6.737082 7.607487 4.705776 27 H 6.586103 0.969277 3.643127 10.938657 4.086268 28 H 5.174746 3.624775 0.969658 10.419782 3.481887 29 H 6.260089 11.196729 10.655168 0.971622 9.175400 30 H 5.209947 11.240610 10.230349 3.888589 8.308374 31 H 6.102592 11.821735 11.067925 2.700227 9.183787 32 H 8.058104 8.056177 9.690219 10.165678 7.305272 33 H 7.975626 7.479839 9.044868 11.067875 6.685401 34 H 4.397383 9.835517 8.923217 2.618639 7.463683 35 H 2.429500 7.459087 6.460046 4.336194 5.223999 36 H 2.423839 6.982677 6.620212 3.993098 4.881682 37 H 2.863566 8.981292 7.905730 4.570262 5.949293 38 H 2.998205 8.671245 8.128714 4.057135 5.801146 39 H 2.422974 4.960476 3.947029 6.563771 3.381922 40 H 2.427558 4.303123 4.212014 6.604239 2.697060 41 H 5.217640 2.583473 2.788256 10.764736 2.075201 42 H 2.905621 4.421035 2.545750 8.612703 2.053764 43 H 4.551871 2.080705 3.310022 8.777438 2.780217 44 H 4.471402 2.902212 2.087785 8.841737 3.314115 45 H 6.392166 4.341728 5.190911 11.668587 3.600808 46 H 5.269705 5.854469 7.161390 6.846641 5.310333 6 7 8 9 10 6 O 0.000000 7 N 3.283943 0.000000 8 N 8.130863 10.362636 0.000000 9 N 7.818109 9.519970 4.631408 0.000000 10 N 8.731211 10.489951 3.067494 2.264786 0.000000 11 N 6.209550 8.782222 2.326479 4.044838 3.715752 12 N 5.892252 8.206470 4.175221 2.463344 3.593011 13 C 2.440968 1.472306 9.705378 8.519741 9.693549 14 C 3.195337 3.832487 8.292824 6.221153 7.711120 15 C 2.854093 2.449081 8.699538 7.192434 8.384212 16 C 5.411595 6.594221 7.489224 4.120793 6.108080 17 C 7.964453 9.421451 6.054548 1.451308 3.643276 18 C 6.876158 7.891107 7.609840 3.500303 5.649128 19 C 7.928725 9.643709 6.735756 2.517662 4.715230 20 C 7.837479 9.164647 7.989468 3.675360 5.937923 21 C 1.202613 2.421660 9.232051 8.565490 9.626188 22 C 7.223749 9.510151 1.357496 3.528382 2.556230 23 C 6.918755 8.954981 3.652891 1.387770 2.301394 24 C 7.582000 9.616681 2.423202 2.209035 1.385272 25 C 8.794118 10.384363 4.279445 1.386135 1.307880 26 C 5.526290 8.145065 3.543278 3.567887 4.027777 27 H 9.252343 11.305708 6.645224 3.132513 4.755336 28 H 9.274248 10.095404 9.665153 5.119583 7.286669 29 H 3.017290 2.816010 11.132219 10.299749 11.493505 30 H 4.183806 1.018360 10.871822 9.746825 10.767723 31 H 3.613762 1.018206 11.106438 10.410616 11.381075 32 H 7.983004 10.298881 1.009834 5.505130 4.057165 33 H 8.845467 10.867700 1.009427 4.724029 2.783812 34 H 3.173584 2.165749 10.493640 8.930153 10.301505 35 H 3.768505 4.105969 9.246771 6.861935 8.533174 36 H 2.600360 4.216438 7.696142 5.968947 7.394769 37 H 3.911911 2.612755 9.311491 7.535654 8.746153 38 H 2.669273 2.690537 7.900476 6.878207 7.806869 39 H 5.517666 6.601280 8.449743 5.084706 7.138710 40 H 5.041577 6.754462 6.684326 3.711234 5.599333 41 H 9.013346 10.313815 6.613929 2.052167 3.868575 42 H 7.363719 7.934748 8.502531 4.342811 6.405635 43 H 7.128994 9.122062 6.243542 2.637707 4.701984 44 H 7.661875 9.092630 8.558818 4.519381 6.770820 45 H 9.667554 11.049598 5.192802 2.147021 2.125888 46 H 4.859455 7.732561 4.381999 4.490043 5.114840 11 12 13 14 15 11 N 0.000000 12 N 2.415551 0.000000 13 C 7.932151 7.110134 0.000000 14 C 6.477359 5.066354 2.560541 0.000000 15 C 7.053865 6.055669 1.532386 1.531122 0.000000 16 C 5.805171 3.630732 5.346745 2.788417 4.182628 17 C 5.206207 3.145341 8.339068 5.867195 6.996551 18 C 6.254934 3.953706 6.730557 4.183136 5.455111 19 C 5.503395 3.210056 8.406187 5.890463 7.227138 20 C 6.616730 4.215751 7.904113 5.354503 6.752917 21 C 7.324019 6.786726 1.538415 3.126684 2.542465 22 C 1.344982 2.818791 8.725154 7.129754 7.683779 23 C 2.680447 1.342121 7.959933 5.852509 6.751669 24 C 2.373785 2.443360 8.764279 6.867425 7.563291 25 C 4.431204 3.525496 9.507192 7.319453 8.132218 26 C 1.340637 1.338135 7.135207 5.467197 6.251965 27 H 5.692357 3.866733 10.052102 7.611616 8.937466 28 H 8.468499 6.096038 8.907173 6.433920 7.747287 29 H 9.165624 8.529524 2.399697 4.451854 3.872356 30 H 9.375243 8.656347 2.051391 4.064187 2.664167 31 H 9.468668 8.970948 2.075511 4.615834 3.354943 32 H 2.498504 4.707847 9.711845 8.530568 8.825921 33 H 3.225495 4.765199 10.266418 8.804695 9.174393 34 H 8.625016 7.567082 1.110130 2.727503 2.157923 35 H 7.355946 5.766620 2.765191 1.098230 2.177763 36 H 5.721795 4.434100 2.872659 1.093436 2.161973 37 H 7.819315 6.719628 2.139506 2.162482 1.098533 38 H 6.389174 5.703124 2.144438 2.166741 1.093398 39 H 6.633849 4.453860 5.266748 2.828732 4.320922 40 H 4.853932 2.685169 5.474509 3.028246 4.400302 41 H 6.063241 4.157112 9.270474 6.790573 7.886450 42 H 7.241390 5.001067 6.852524 4.400232 5.561615 43 H 4.732977 2.403961 7.849493 5.423919 6.770240 44 H 6.962454 4.559172 7.749196 5.275719 6.762298 45 H 5.510326 4.512968 10.196496 7.954431 8.767651 46 H 2.056668 2.060133 6.671607 5.204936 5.990199 16 17 18 19 20 16 C 0.000000 17 C 3.370804 0.000000 18 C 1.529828 2.348487 0.000000 19 C 3.203155 1.544810 2.377373 0.000000 20 C 2.582536 2.371092 1.546612 1.528911 0.000000 21 C 5.687296 8.548030 7.172383 8.484460 8.184884 22 C 6.178836 4.890536 6.333968 5.479968 6.698336 23 C 4.181755 2.561036 4.063908 3.154229 4.337689 24 C 5.473713 3.633986 5.336038 4.419552 5.658065 25 C 5.380479 2.519975 4.666046 3.739208 4.877807 26 C 4.631874 4.446994 5.188676 4.509635 5.504938 27 H 5.043709 2.825472 4.310098 1.935609 3.251430 28 H 3.894798 3.671619 2.653051 3.225982 1.949780 29 H 7.029121 10.138001 8.516239 9.935423 9.449987 30 H 6.733294 9.553614 7.921125 9.844645 9.255412 31 H 7.403611 10.315465 8.751166 10.456402 9.965642 32 H 8.012173 6.895573 8.289054 7.504244 8.717593 33 H 7.902238 6.168092 7.867821 7.022172 8.275646 34 H 5.381975 8.584908 6.758914 8.510234 7.842320 35 H 2.996879 6.315519 4.355171 6.147496 5.384550 36 H 2.856139 5.769736 4.354971 5.659272 5.341773 37 H 4.498237 7.232387 5.578639 7.579616 6.970633 38 H 4.477325 6.896124 5.684420 7.277385 7.014769 39 H 1.097530 4.215356 2.152022 3.735229 2.811936 40 H 1.094816 3.266639 2.169459 2.969278 2.847790 41 H 4.255559 1.096587 2.987817 2.167935 2.818641 42 H 2.157661 3.120788 1.097941 3.292418 2.178218 43 H 2.977539 2.159843 2.704704 1.095251 2.142108 44 H 2.694940 3.348719 2.214150 2.192806 1.099117 45 H 5.886589 2.784002 4.935198 4.087663 5.084915 46 H 4.724343 5.174664 5.538648 5.003167 5.834880 21 22 23 24 25 21 C 0.000000 22 C 8.291207 0.000000 23 C 7.791885 2.384608 0.000000 24 C 8.540145 1.410293 1.398207 0.000000 25 C 9.581057 3.512801 2.207669 2.117785 0.000000 26 C 6.569330 2.305016 2.217389 2.662934 4.355893 27 H 9.938693 5.549634 3.642144 4.570408 3.963050 28 H 9.438884 8.426962 6.043566 7.266303 6.074373 29 H 1.931107 10.177655 9.586150 10.408847 11.377920 30 H 3.321086 10.006228 9.312406 9.996251 10.580377 31 H 2.621503 10.273325 9.791274 10.454468 11.303868 32 H 9.122713 2.030820 4.412073 3.308115 5.248799 33 H 9.907808 2.042691 3.994690 2.622574 4.082309 34 H 2.146403 9.437180 8.460881 9.386887 10.001902 35 H 3.436494 8.037419 6.595858 7.712401 8.033483 36 H 2.859284 6.521250 5.397243 6.404128 7.113433 37 H 3.469214 8.315407 7.267141 8.068822 8.406913 38 H 2.729228 6.981589 6.326133 6.971730 7.701355 39 H 5.625897 7.120768 5.138346 6.468682 6.382681 40 H 5.523185 5.349090 3.471098 4.780719 5.029530 41 H 9.563918 5.570801 3.383628 4.215060 2.585748 42 H 7.507604 7.266165 5.029419 6.227064 5.358200 43 H 7.759860 4.932266 2.749027 4.092774 3.973941 44 H 7.949310 7.230183 4.956018 6.329391 5.797786 45 H 10.389236 4.547459 3.235268 3.175332 1.082891 46 H 5.925876 3.266220 3.206602 3.750399 5.392091 26 27 28 29 30 26 C 0.000000 27 H 4.926165 0.000000 28 H 7.404593 4.582248 0.000000 29 H 8.354604 11.418964 10.520148 0.000000 30 H 8.719089 11.590041 10.008733 3.550175 0.000000 31 H 8.835102 12.085243 10.904732 2.357425 1.636417 32 H 3.830051 7.447849 10.448755 11.000268 10.872360 33 H 4.339623 6.914802 9.831860 11.827392 11.308429 34 H 7.708520 10.194096 8.700188 2.243005 2.450555 35 H 6.254051 7.897250 6.264186 4.321344 4.241880 36 H 4.674379 7.217511 6.685298 4.373889 4.670785 37 H 7.043049 9.381774 7.720762 4.495695 2.388798 38 H 5.751791 8.896017 8.151173 4.357251 3.039727 39 H 5.386789 5.510761 3.869419 6.716219 6.725519 40 H 3.620138 4.591647 4.523532 6.995268 7.045364 41 H 5.423827 3.016723 3.582916 11.131804 10.377649 42 H 6.211753 5.178648 2.374605 8.725835 7.825853 43 H 3.626892 2.207767 4.050994 9.236072 9.425085 44 H 5.745092 3.635509 2.340458 9.065292 9.228232 45 H 5.419005 4.271101 5.961044 12.152032 11.163251 46 H 1.087838 5.477268 7.759559 7.630136 8.391829 31 32 33 34 35 31 H 0.000000 32 H 10.982192 0.000000 33 H 11.654989 1.735438 0.000000 34 H 2.487343 10.549904 11.066332 0.000000 35 H 4.761768 9.508195 9.771643 2.469641 0.000000 36 H 4.899352 7.875221 8.303514 3.147441 1.779295 37 H 3.567805 9.496737 9.693258 2.523966 2.564902 38 H 3.624103 7.972613 8.359243 3.053242 3.079146 39 H 7.323022 8.935539 8.912926 5.081255 2.624700 40 H 7.525568 7.164521 7.189331 5.626795 3.414768 41 H 11.230800 7.522677 6.584819 9.491683 7.193056 42 H 8.808139 9.190894 8.692917 6.793771 4.434708 43 H 9.888019 6.916685 6.672811 7.993570 5.734476 44 H 9.816778 9.216761 8.946383 7.571843 5.134179 45 H 11.997057 6.179353 4.854572 10.648777 8.611871 46 H 8.331505 4.477945 5.256176 7.207414 5.925562 36 37 38 39 40 36 H 0.000000 37 H 3.063683 0.000000 38 H 2.460157 1.767590 0.000000 39 H 2.944385 4.629325 4.842674 0.000000 40 H 2.690151 4.935152 4.521274 1.788637 0.000000 41 H 6.781158 8.021138 7.800108 5.029938 4.295895 42 H 4.815415 5.476135 5.902873 2.503158 3.069136 43 H 5.013413 7.266795 6.779722 3.502309 2.396154 44 H 5.189254 7.055917 7.137342 2.519578 2.899054 45 H 7.859911 8.931115 8.387527 6.857076 5.699703 46 H 4.271183 6.891980 5.556325 5.307444 3.662352 41 42 43 44 45 41 H 0.000000 42 H 3.484955 0.000000 43 H 3.041384 3.762557 0.000000 44 H 3.872777 2.768616 2.416310 0.000000 45 H 2.404244 5.460932 4.568631 6.091712 0.000000 46 H 6.207219 6.553026 4.000628 5.881318 6.439236 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.523533 -1.394992 -1.120475 2 8 0 3.903449 -2.155767 1.670795 3 8 0 2.642634 -4.124562 0.344294 4 8 0 -6.432189 0.940438 1.586489 5 8 0 1.610858 -1.652970 -1.063868 6 8 0 -4.427942 1.666656 0.952022 7 7 0 -6.386483 0.400145 -1.359764 8 7 0 2.984443 4.719954 -0.406232 9 7 0 3.089931 0.090787 -0.504364 10 7 0 3.983207 1.983977 -1.368739 11 7 0 1.497395 3.523565 0.924124 12 7 0 1.437685 1.110343 1.011767 13 6 0 -5.426127 -0.123149 -0.374083 14 6 0 -3.026609 -0.987070 -0.145333 15 6 0 -4.069010 -0.330806 -1.054757 16 6 0 -0.428246 -1.912863 0.262937 17 6 0 2.824734 -1.332487 -0.403100 18 6 0 0.839180 -2.580058 -0.274517 19 6 0 2.677395 -1.850483 1.044798 20 6 0 1.803296 -3.085335 0.824202 21 6 0 -5.341518 0.907218 0.765175 22 6 0 2.488552 3.528536 0.014972 23 6 0 2.417867 1.146342 0.095669 24 6 0 2.997018 2.297139 -0.447687 25 6 0 3.994197 0.676168 -1.376719 26 6 0 1.041952 2.340328 1.359817 27 1 0 4.259157 -1.329272 2.031179 28 1 0 2.082328 -4.887774 0.135004 29 1 0 -7.036464 0.209973 1.373599 30 1 0 -6.517521 -0.282826 -2.103697 31 1 0 -7.300750 0.562971 -0.942216 32 1 0 2.454426 5.549562 -0.181295 33 1 0 3.578598 4.734325 -1.222145 34 1 0 -5.743139 -1.086184 0.078084 35 1 0 -3.424859 -1.907362 0.302517 36 1 0 -2.751505 -0.299465 0.659105 37 1 0 -4.232644 -0.960263 -1.940072 38 1 0 -3.707024 0.639993 -1.404089 39 1 0 -0.971410 -2.633675 0.887416 40 1 0 -0.171636 -1.033988 0.863231 41 1 0 3.669561 -1.841113 -0.882756 42 1 0 0.559306 -3.412299 -0.933698 43 1 0 2.100171 -1.118956 1.620347 44 1 0 1.276435 -3.387353 1.740313 45 1 0 4.639889 0.059786 -1.989749 46 1 0 0.239807 2.391142 2.092874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299864 0.1022870 0.0791105 434 basis functions, 832 primitive gaussians, 434 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.3404425242 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RB+HF-LYP) = -1648.31905253 A.U. after 8 cycles Convg = 0.8401D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000043497 RMS 0.000012839 Step number 24 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.69D-02 RLast= 1.31D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00198 0.00213 0.00255 0.00290 0.00303 Eigenvalues --- 0.00420 0.00482 0.00507 0.00646 0.00724 Eigenvalues --- 0.01226 0.01378 0.01656 0.01980 0.02110 Eigenvalues --- 0.02171 0.02224 0.02341 0.02365 0.02436 Eigenvalues --- 0.02644 0.02723 0.03113 0.03227 0.03508 Eigenvalues --- 0.03739 0.04024 0.04106 0.04171 0.04355 Eigenvalues --- 0.04739 0.04759 0.04877 0.04992 0.05138 Eigenvalues --- 0.05270 0.05453 0.05463 0.05601 0.05670 Eigenvalues --- 0.05703 0.05884 0.05999 0.06579 0.06758 Eigenvalues --- 0.07172 0.07656 0.08339 0.08407 0.10067 Eigenvalues --- 0.11101 0.11137 0.12281 0.12850 0.13753 Eigenvalues --- 0.14090 0.15601 0.15893 0.15992 0.16000 Eigenvalues --- 0.16003 0.16022 0.16077 0.16122 0.16362 Eigenvalues --- 0.16427 0.17370 0.17873 0.18446 0.19600 Eigenvalues --- 0.21166 0.21993 0.22346 0.23083 0.23574 Eigenvalues --- 0.23880 0.24401 0.24594 0.24953 0.25013 Eigenvalues --- 0.25212 0.25332 0.25522 0.25605 0.25768 Eigenvalues --- 0.26340 0.26697 0.27629 0.27892 0.27945 Eigenvalues --- 0.28674 0.29404 0.33894 0.34064 0.34248 Eigenvalues --- 0.34305 0.34346 0.34384 0.34554 0.34588 Eigenvalues --- 0.34612 0.34663 0.34874 0.35273 0.35978 Eigenvalues --- 0.39289 0.39680 0.39990 0.41204 0.41549 Eigenvalues --- 0.42765 0.43090 0.43923 0.43971 0.44166 Eigenvalues --- 0.44515 0.50261 0.50920 0.51023 0.51318 Eigenvalues --- 0.51394 0.52250 0.53010 0.53919 0.55496 Eigenvalues --- 0.56435 0.61030 0.62565 0.63059 0.70424 Eigenvalues --- 0.77652 0.980011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 0.90277 0.53583 -0.39015 -0.40590 0.27708 DIIS coeff's: 0.22316 -0.11300 -0.04002 -0.00226 0.00000 DIIS coeff's: 0.01960 -0.00710 Cosine: 0.924 > 0.500 Length: 0.877 GDIIS step was calculated using 12 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.00173201 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000394 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 3.47244 -0.00001 0.00001 -0.00002 -0.00001 3.47243 R2 3.47508 -0.00002 -0.00010 -0.00000 -0.00010 3.47498 R3 2.66463 -0.00002 0.00004 -0.00007 -0.00003 2.66461 R4 1.83167 0.00000 0.00001 -0.00000 0.00001 1.83168 R5 2.68234 -0.00003 -0.00016 0.00002 -0.00014 2.68220 R6 1.83239 -0.00000 -0.00001 0.00001 -0.00001 1.83238 R7 2.58086 0.00004 -0.00006 0.00002 -0.00004 2.58082 R8 1.83610 -0.00004 -0.00001 -0.00006 -0.00007 1.83603 R9 2.68103 0.00001 -0.00006 0.00006 -0.00000 2.68103 R10 2.72413 -0.00002 -0.00003 -0.00003 -0.00006 2.72406 R11 2.27261 -0.00002 -0.00000 -0.00001 -0.00001 2.27260 R12 2.78226 -0.00002 -0.00006 -0.00004 -0.00010 2.78215 R13 1.92442 -0.00000 -0.00001 -0.00000 -0.00001 1.92441 R14 1.92413 -0.00001 -0.00001 -0.00001 -0.00002 1.92411 R15 2.56530 0.00003 0.00002 0.00014 0.00016 2.56546 R16 1.90831 -0.00000 -0.00003 0.00004 0.00001 1.90832 R17 1.90754 0.00000 -0.00002 0.00004 0.00002 1.90756 R18 2.74257 0.00001 0.00006 0.00008 0.00015 2.74272 R19 2.62251 -0.00003 -0.00007 -0.00001 -0.00008 2.62242 R20 2.61942 0.00001 0.00002 0.00000 0.00002 2.61944 R21 2.61778 -0.00000 0.00002 -0.00002 -0.00001 2.61778 R22 2.47153 -0.00000 0.00003 -0.00002 0.00001 2.47154 R23 2.54165 0.00001 0.00003 -0.00002 0.00001 2.54165 R24 2.53344 -0.00001 0.00000 -0.00004 -0.00003 2.53340 R25 2.53624 0.00002 0.00000 0.00002 0.00002 2.53626 R26 2.52871 0.00000 0.00001 0.00002 0.00004 2.52874 R27 2.89579 -0.00002 -0.00007 0.00005 -0.00002 2.89577 R28 2.90718 -0.00001 0.00011 -0.00005 0.00006 2.90724 R29 2.09784 0.00001 -0.00000 0.00001 0.00001 2.09785 R30 2.89340 -0.00000 0.00001 -0.00003 -0.00002 2.89338 R31 2.07535 -0.00000 0.00000 -0.00000 -0.00000 2.07535 R32 2.06630 0.00001 0.00000 0.00001 0.00002 2.06631 R33 2.07593 -0.00000 -0.00001 -0.00000 -0.00002 2.07591 R34 2.06622 0.00000 0.00001 -0.00001 0.00001 2.06623 R35 2.89096 -0.00001 -0.00009 0.00004 -0.00005 2.89091 R36 2.07403 0.00000 -0.00001 0.00003 0.00003 2.07406 R37 2.06890 0.00002 0.00003 -0.00000 0.00003 2.06893 R38 2.91927 0.00002 0.00016 -0.00000 0.00016 2.91943 R39 2.07225 -0.00001 -0.00004 -0.00000 -0.00005 2.07220 R40 2.92267 0.00001 0.00020 -0.00004 0.00016 2.92283 R41 2.07481 0.00000 0.00000 -0.00002 -0.00002 2.07479 R42 2.88922 -0.00003 -0.00006 -0.00007 -0.00013 2.88909 R43 2.06973 -0.00000 -0.00001 -0.00001 -0.00002 2.06971 R44 2.07703 0.00000 0.00000 0.00000 0.00001 2.07704 R45 2.66507 -0.00001 -0.00006 0.00001 -0.00005 2.66502 R46 2.64223 0.00001 -0.00000 0.00003 0.00003 2.64226 R47 2.04637 -0.00001 -0.00004 0.00000 -0.00004 2.04633 R48 2.05572 -0.00001 -0.00006 -0.00000 -0.00006 2.05566 A1 1.72186 0.00003 -0.00008 0.00013 0.00005 1.72191 A2 1.87501 0.00001 -0.00007 0.00006 -0.00000 1.87501 A3 1.88342 -0.00002 0.00004 -0.00000 0.00004 1.88345 A4 1.92476 0.00001 0.00011 -0.00004 0.00006 1.92482 A5 1.92651 0.00001 0.00019 -0.00005 0.00013 1.92664 A6 1.91201 0.00001 0.00005 0.00006 0.00011 1.91212 A7 1.94764 0.00001 0.00005 0.00011 0.00017 1.94781 A8 1.86636 -0.00001 0.00000 0.00000 0.00001 1.86637 A9 2.04899 0.00000 -0.00019 -0.00018 -0.00038 2.04862 A10 2.06952 -0.00001 -0.00024 -0.00025 -0.00049 2.06903 A11 2.06836 -0.00001 -0.00024 -0.00031 -0.00055 2.06781 A12 2.24883 -0.00004 0.00004 0.00000 0.00005 2.24887 A13 2.18618 0.00003 -0.00013 0.00002 -0.00011 2.18607 A14 1.84089 0.00000 0.00002 -0.00005 -0.00004 1.84085 A15 1.80914 -0.00001 -0.00004 0.00002 -0.00002 1.80911 A16 2.06382 0.00001 0.00005 -0.00002 0.00003 2.06385 A17 1.94858 -0.00001 0.00001 0.00003 0.00004 1.94862 A18 1.90547 -0.00000 0.00004 -0.00003 0.00001 1.90548 A19 1.86879 0.00002 0.00009 0.00001 0.00009 1.86888 A20 1.97659 0.00000 0.00004 0.00009 0.00013 1.97672 A21 1.95088 -0.00003 -0.00010 -0.00006 -0.00016 1.95072 A22 1.89259 0.00001 -0.00003 0.00006 0.00004 1.89263 A23 1.87035 -0.00001 -0.00004 -0.00007 -0.00011 1.87023 A24 1.91435 -0.00003 -0.00001 -0.00008 -0.00009 1.91426 A25 1.90393 0.00000 -0.00027 0.00012 -0.00016 1.90377 A26 1.90098 0.00003 0.00028 -0.00003 0.00025 1.90123 A27 1.93318 0.00001 -0.00003 -0.00005 -0.00008 1.93310 A28 1.91636 0.00000 0.00006 -0.00002 0.00004 1.91640 A29 1.89461 -0.00000 -0.00002 0.00006 0.00004 1.89465 A30 1.97925 -0.00002 -0.00006 -0.00002 -0.00008 1.97917 A31 1.87938 0.00001 0.00009 0.00002 0.00011 1.87949 A32 1.89104 0.00000 -0.00011 0.00005 -0.00006 1.89098 A33 1.91186 0.00001 -0.00004 0.00002 -0.00001 1.91185 A34 1.92296 0.00001 0.00011 -0.00009 0.00001 1.92298 A35 1.87610 -0.00000 0.00001 0.00003 0.00004 1.87614 A36 1.93048 -0.00002 0.00009 -0.00012 -0.00003 1.93045 A37 1.89466 0.00001 0.00003 -0.00006 -0.00003 1.89463 A38 1.90289 0.00002 0.00001 0.00011 0.00012 1.90300 A39 1.90020 0.00001 -0.00015 0.00007 -0.00008 1.90012 A40 1.92682 -0.00001 0.00010 -0.00004 0.00005 1.92687 A41 1.90841 -0.00000 -0.00008 0.00004 -0.00004 1.90838 A42 1.92344 -0.00002 0.00012 -0.00002 0.00010 1.92353 A43 1.85373 -0.00002 -0.00006 0.00006 -0.00000 1.85373 A44 1.92909 0.00002 -0.00007 -0.00008 -0.00015 1.92894 A45 1.99507 0.00002 -0.00013 0.00006 -0.00007 1.99501 A46 1.85831 0.00000 -0.00005 -0.00003 -0.00008 1.85823 A47 1.90490 -0.00000 0.00019 0.00000 0.00019 1.90509 A48 1.93412 -0.00003 0.00006 0.00003 0.00009 1.93421 A49 1.83942 0.00001 -0.00013 -0.00006 -0.00019 1.83923 A50 1.87045 0.00001 -0.00001 0.00001 0.00000 1.87046 A51 1.99254 0.00001 -0.00020 0.00018 -0.00002 1.99253 A52 1.90744 0.00001 0.00014 -0.00006 0.00008 1.90751 A53 1.91535 -0.00001 0.00014 -0.00011 0.00003 1.91538 A54 1.98861 -0.00000 0.00014 -0.00003 0.00011 1.98872 A55 1.96741 0.00001 0.00009 0.00001 0.00010 1.96751 A56 1.94933 0.00001 -0.00014 0.00014 0.00000 1.94934 A57 1.76208 0.00002 0.00024 -0.00007 0.00018 1.76226 A58 1.89530 -0.00001 -0.00010 -0.00011 -0.00021 1.89509 A59 1.89016 -0.00002 -0.00021 0.00003 -0.00019 1.88997 A60 1.94724 -0.00000 0.00011 -0.00013 -0.00002 1.94722 A61 1.87763 0.00001 -0.00004 0.00015 0.00012 1.87775 A62 1.94343 0.00000 0.00003 0.00005 0.00008 1.94351 A63 1.76708 -0.00001 -0.00015 0.00003 -0.00013 1.76695 A64 1.96392 0.00000 0.00000 -0.00007 -0.00007 1.96386 A65 1.95597 -0.00000 0.00003 -0.00002 0.00001 1.95598 A66 2.09194 0.00000 -0.00000 -0.00000 -0.00000 2.09193 A67 2.00172 0.00000 0.00008 -0.00005 0.00003 2.00175 A68 2.18926 -0.00000 -0.00008 0.00006 -0.00002 2.18923 A69 2.07394 0.00000 0.00002 -0.00004 -0.00002 2.07392 A70 2.13274 -0.00000 -0.00000 0.00002 0.00001 2.13275 A71 2.07627 0.00000 -0.00001 0.00001 0.00000 2.07627 A72 2.25029 -0.00001 -0.00002 0.00002 0.00000 2.25030 A73 1.83114 0.00000 -0.00000 0.00005 0.00005 1.83119 A74 2.20165 0.00001 0.00003 -0.00008 -0.00005 2.20160 A75 2.30795 0.00001 -0.00002 0.00002 0.00000 2.30795 A76 1.94679 0.00000 0.00003 -0.00005 -0.00002 1.94677 A77 2.02843 -0.00001 -0.00001 0.00003 0.00002 2.02845 A78 1.99651 0.00000 -0.00000 0.00003 0.00003 1.99654 A79 2.10004 0.00000 0.00005 -0.00002 0.00002 2.10006 A80 2.18662 -0.00000 -0.00005 -0.00001 -0.00005 2.18657 A81 2.24755 -0.00000 -0.00006 0.00002 -0.00004 2.24751 A82 2.01338 0.00000 0.00005 -0.00001 0.00005 2.01342 A83 2.02225 -0.00000 0.00001 -0.00001 -0.00000 2.02225 D1 3.00636 0.00001 0.00020 0.00148 0.00168 3.00803 D2 -1.15661 -0.00001 -0.00002 0.00145 0.00143 -1.15518 D3 0.90860 0.00001 -0.00004 0.00157 0.00153 0.91013 D4 2.94745 -0.00000 -0.00216 -0.00071 -0.00286 2.94458 D5 0.86367 -0.00000 -0.00204 -0.00069 -0.00273 0.86094 D6 -1.21390 -0.00002 -0.00197 -0.00077 -0.00274 -1.21663 D7 1.46281 -0.00001 -0.00017 -0.00027 -0.00044 1.46237 D8 -2.82554 0.00001 0.00029 -0.00037 -0.00008 -2.82561 D9 -0.69274 -0.00000 -0.00003 -0.00022 -0.00025 -0.69299 D10 -1.14009 0.00000 0.00014 -0.00009 0.00005 -1.14004 D11 -3.06337 0.00001 0.00029 -0.00014 0.00015 -3.06322 D12 1.07021 0.00000 0.00025 -0.00024 0.00001 1.07022 D13 -3.03277 -0.00003 -0.00061 -0.00058 -0.00119 -3.03396 D14 0.13262 -0.00003 -0.00052 -0.00074 -0.00125 0.13137 D15 -2.39621 0.00001 0.00141 0.00023 0.00164 -2.39457 D16 -0.22642 0.00001 0.00128 0.00033 0.00162 -0.22480 D17 1.83766 0.00001 0.00144 0.00033 0.00177 1.83943 D18 1.94826 -0.00001 -0.00147 -0.00020 -0.00167 1.94659 D19 -0.21559 -0.00001 -0.00119 -0.00039 -0.00158 -0.21717 D20 -2.25509 -0.00000 -0.00128 -0.00025 -0.00153 -2.25661 D21 1.09039 0.00000 -0.00024 -0.00047 -0.00071 1.08968 D22 -3.07783 -0.00002 -0.00028 -0.00056 -0.00084 -3.07867 D23 -1.02007 -0.00001 -0.00026 -0.00059 -0.00085 -1.02092 D24 -3.12934 0.00001 -0.00017 -0.00035 -0.00053 -3.12987 D25 -1.01438 -0.00001 -0.00021 -0.00044 -0.00066 -1.01503 D26 1.04338 -0.00000 -0.00019 -0.00047 -0.00066 1.04272 D27 -0.23621 -0.00002 -0.00095 -0.00104 -0.00198 -0.23819 D28 2.92926 -0.00002 -0.00098 -0.00076 -0.00173 2.92753 D29 -2.91422 0.00001 0.00062 0.00072 0.00134 -2.91288 D30 0.25125 0.00001 0.00059 0.00100 0.00159 0.25284 D31 1.21032 -0.00002 0.00002 0.00039 0.00041 1.21073 D32 -0.87562 0.00000 0.00010 0.00028 0.00039 -0.87524 D33 -2.98021 -0.00001 -0.00003 0.00026 0.00024 -2.97998 D34 -1.78257 -0.00001 0.00071 0.00071 0.00142 -1.78115 D35 2.41467 0.00001 0.00079 0.00060 0.00140 2.41607 D36 0.31008 0.00000 0.00067 0.00058 0.00125 0.31133 D37 0.11883 -0.00000 0.00028 0.00039 0.00067 0.11950 D38 -3.03753 0.00001 0.00048 0.00055 0.00102 -3.03651 D39 3.13456 -0.00001 -0.00032 0.00013 -0.00019 3.13437 D40 -0.02180 0.00000 -0.00012 0.00028 0.00016 -0.02164 D41 3.04600 -0.00001 -0.00031 -0.00048 -0.00079 3.04521 D42 -0.10162 -0.00001 -0.00042 -0.00033 -0.00074 -0.10236 D43 0.02442 0.00000 0.00024 -0.00022 0.00002 0.02444 D44 -3.12320 0.00000 0.00014 -0.00007 0.00007 -3.12313 D45 -3.13435 0.00000 0.00002 -0.00015 -0.00013 -3.13448 D46 0.00007 0.00001 0.00016 0.00013 0.00029 0.00036 D47 -0.01521 -0.00001 -0.00025 0.00006 -0.00019 -0.01540 D48 3.13274 -0.00001 -0.00014 -0.00010 -0.00024 3.13251 D49 -3.10954 -0.00001 -0.00021 0.00033 0.00012 -3.10943 D50 0.00896 -0.00001 -0.00019 0.00006 -0.00012 0.00883 D51 -0.00266 0.00003 0.00053 0.00006 0.00058 -0.00208 D52 -3.14018 -0.00003 -0.00036 -0.00018 -0.00054 -3.14072 D53 3.13539 0.00002 0.00021 0.00017 0.00039 3.13578 D54 0.01147 0.00000 -0.00002 -0.00001 -0.00003 0.01144 D55 -0.00728 -0.00003 -0.00041 -0.00008 -0.00049 -0.00777 D56 3.13022 0.00004 0.00048 0.00016 0.00064 3.13085 D57 -3.05542 -0.00001 -0.00027 -0.00070 -0.00098 -3.05639 D58 -0.93718 -0.00000 -0.00029 -0.00068 -0.00097 -0.93815 D59 1.08710 -0.00000 -0.00029 -0.00061 -0.00090 1.08620 D60 1.16352 -0.00002 -0.00035 -0.00066 -0.00100 1.16252 D61 -3.00143 -0.00001 -0.00037 -0.00063 -0.00100 -3.00243 D62 -0.97714 -0.00001 -0.00036 -0.00056 -0.00093 -0.97807 D63 -0.89447 0.00000 -0.00022 -0.00058 -0.00079 -0.89526 D64 1.22377 0.00000 -0.00024 -0.00055 -0.00079 1.22298 D65 -3.03514 0.00001 -0.00024 -0.00048 -0.00072 -3.03585 D66 1.27932 -0.00001 -0.00020 -0.00010 -0.00030 1.27902 D67 -1.83694 0.00000 -0.00010 -0.00026 -0.00036 -1.83731 D68 -2.91786 -0.00001 -0.00016 -0.00017 -0.00032 -2.91819 D69 0.24906 -0.00000 -0.00006 -0.00033 -0.00039 0.24867 D70 -0.84660 -0.00002 -0.00027 -0.00017 -0.00044 -0.84704 D71 2.32032 -0.00001 -0.00017 -0.00033 -0.00050 2.31981 D72 3.00833 -0.00000 -0.00016 0.00030 0.00014 3.00846 D73 0.90841 -0.00001 -0.00021 0.00027 0.00006 0.90847 D74 -1.15195 -0.00001 -0.00026 0.00028 0.00002 -1.15193 D75 0.90577 0.00001 0.00021 0.00023 0.00044 0.90621 D76 -1.19415 0.00001 0.00016 0.00021 0.00036 -1.19378 D77 3.02868 0.00000 0.00010 0.00022 0.00032 3.02900 D78 -1.18650 0.00001 0.00022 0.00020 0.00041 -1.18608 D79 2.99678 0.00000 0.00016 0.00017 0.00034 2.99711 D80 0.93641 0.00000 0.00011 0.00018 0.00029 0.93671 D81 1.09687 0.00000 -0.00032 -0.00036 -0.00068 1.09618 D82 -3.11282 0.00000 -0.00058 -0.00029 -0.00087 -3.11369 D83 -0.96055 -0.00000 -0.00043 -0.00035 -0.00079 -0.96134 D84 -3.10589 0.00000 -0.00033 -0.00046 -0.00079 -3.10668 D85 -1.03239 -0.00000 -0.00058 -0.00039 -0.00097 -1.03336 D86 1.11987 -0.00000 -0.00044 -0.00045 -0.00089 1.11898 D87 -1.01080 -0.00000 -0.00046 -0.00039 -0.00084 -1.01164 D88 1.06270 -0.00001 -0.00071 -0.00032 -0.00103 1.06167 D89 -3.06822 -0.00001 -0.00057 -0.00038 -0.00095 -3.06917 D90 2.68706 0.00001 -0.00044 -0.00018 -0.00062 2.68644 D91 0.57353 -0.00001 -0.00076 -0.00014 -0.00090 0.57263 D92 -1.41156 0.00001 -0.00060 -0.00009 -0.00070 -1.41226 D93 -1.47144 -0.00001 -0.00042 -0.00012 -0.00054 -1.47198 D94 2.69822 -0.00003 -0.00074 -0.00008 -0.00082 2.69739 D95 0.71313 -0.00001 -0.00058 -0.00004 -0.00062 0.71250 D96 0.60706 0.00000 -0.00043 -0.00012 -0.00055 0.60651 D97 -1.50648 -0.00001 -0.00075 -0.00007 -0.00083 -1.50730 D98 2.79162 0.00000 -0.00059 -0.00003 -0.00062 2.79099 D99 -1.42712 -0.00001 0.00068 0.00019 0.00087 -1.42625 D100 0.56586 0.00000 0.00060 0.00032 0.00092 0.56678 D101 2.65700 -0.00001 0.00055 0.00028 0.00083 2.65783 D102 2.72960 0.00002 0.00081 0.00009 0.00089 2.73050 D103 -1.56061 0.00002 0.00073 0.00022 0.00095 -1.55966 D104 0.53053 0.00002 0.00068 0.00018 0.00086 0.53139 D105 0.58162 0.00001 0.00067 0.00012 0.00079 0.58241 D106 2.57460 0.00001 0.00059 0.00025 0.00084 2.57544 D107 -1.61745 0.00001 0.00054 0.00021 0.00075 -1.61670 D108 -0.75686 -0.00001 -0.00025 -0.00012 -0.00037 -0.75722 D109 -2.80135 -0.00000 -0.00029 -0.00004 -0.00033 -2.80168 D110 1.38504 0.00000 -0.00022 0.00004 -0.00018 1.38486 D111 1.37158 0.00000 0.00010 -0.00018 -0.00008 1.37150 D112 -0.67291 0.00000 0.00007 -0.00011 -0.00004 -0.67295 D113 -2.76970 0.00001 0.00014 -0.00003 0.00011 -2.76959 D114 -2.92263 -0.00001 0.00003 -0.00033 -0.00030 -2.92293 D115 1.31606 -0.00001 -0.00001 -0.00025 -0.00026 1.31580 D116 -0.78073 -0.00000 0.00006 -0.00017 -0.00012 -0.78085 D117 -0.03642 0.00000 0.00001 -0.00013 -0.00012 -0.03654 D118 3.11261 -0.00001 -0.00014 -0.00042 -0.00055 3.11205 D119 3.12908 0.00000 -0.00002 0.00015 0.00013 3.12921 D120 -0.00508 -0.00001 -0.00017 -0.00014 -0.00030 -0.00538 D121 0.01422 -0.00001 -0.00002 -0.00026 -0.00029 0.01393 D122 -3.13330 -0.00000 0.00010 -0.00004 0.00006 -3.13324 D123 3.14158 0.00000 0.00017 -0.00012 0.00005 -3.14155 D124 -0.00593 0.00001 0.00028 0.00011 0.00040 -0.00553 Item Value Threshold Converged? Maximum Force 0.000043 0.002500 YES RMS Force 0.000013 0.001667 YES Maximum Displacement 0.007700 0.010000 YES RMS Displacement 0.001733 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,14) 1.8375 -DE/DX = 0.0 ! ! R2 R(1,16) 1.8389 -DE/DX = 0.0 ! ! R3 R(2,19) 1.4101 -DE/DX = 0.0 ! ! R4 R(2,27) 0.9693 -DE/DX = 0.0 ! ! R5 R(3,20) 1.4194 -DE/DX = 0.0 ! ! R6 R(3,28) 0.9697 -DE/DX = 0.0 ! ! R7 R(4,21) 1.3657 -DE/DX = 0.0 ! ! R8 R(4,29) 0.9716 -DE/DX = 0.0 ! ! R9 R(5,17) 1.4187 -DE/DX = 0.0 ! ! R10 R(5,18) 1.4415 -DE/DX = 0.0 ! ! R11 R(6,21) 1.2026 -DE/DX = 0.0 ! ! R12 R(7,13) 1.4723 -DE/DX = 0.0 ! ! R13 R(7,30) 1.0184 -DE/DX = 0.0 ! ! R14 R(7,31) 1.0182 -DE/DX = 0.0 ! ! R15 R(8,22) 1.3575 -DE/DX = 0.0 ! ! R16 R(8,32) 1.0098 -DE/DX = 0.0 ! ! R17 R(8,33) 1.0094 -DE/DX = 0.0 ! ! R18 R(9,17) 1.4513 -DE/DX = 0.0 ! ! R19 R(9,23) 1.3878 -DE/DX = 0.0 ! ! R20 R(9,25) 1.3861 -DE/DX = 0.0 ! ! R21 R(10,24) 1.3853 -DE/DX = 0.0 ! ! R22 R(10,25) 1.3079 -DE/DX = 0.0 ! ! R23 R(11,22) 1.345 -DE/DX = 0.0 ! ! R24 R(11,26) 1.3406 -DE/DX = 0.0 ! ! R25 R(12,23) 1.3421 -DE/DX = 0.0 ! ! R26 R(12,26) 1.3381 -DE/DX = 0.0 ! ! R27 R(13,15) 1.5324 -DE/DX = 0.0 ! ! R28 R(13,21) 1.5384 -DE/DX = 0.0 ! ! R29 R(13,34) 1.1101 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5311 -DE/DX = 0.0 ! ! R31 R(14,35) 1.0982 -DE/DX = 0.0 ! ! R32 R(14,36) 1.0934 -DE/DX = 0.0 ! ! R33 R(15,37) 1.0985 -DE/DX = 0.0 ! ! R34 R(15,38) 1.0934 -DE/DX = 0.0 ! ! R35 R(16,18) 1.5298 -DE/DX = 0.0 ! ! R36 R(16,39) 1.0975 -DE/DX = 0.0 ! ! R37 R(16,40) 1.0948 -DE/DX = 0.0 ! ! R38 R(17,19) 1.5448 -DE/DX = 0.0 ! ! R39 R(17,41) 1.0966 -DE/DX = 0.0 ! ! R40 R(18,20) 1.5466 -DE/DX = 0.0 ! ! R41 R(18,42) 1.0979 -DE/DX = 0.0 ! ! R42 R(19,20) 1.5289 -DE/DX = 0.0 ! ! R43 R(19,43) 1.0953 -DE/DX = 0.0 ! ! R44 R(20,44) 1.0991 -DE/DX = 0.0 ! ! R45 R(22,24) 1.4103 -DE/DX = 0.0 ! ! R46 R(23,24) 1.3982 -DE/DX = 0.0 ! ! R47 R(25,45) 1.0829 -DE/DX = 0.0 ! ! R48 R(26,46) 1.0878 -DE/DX = 0.0 ! ! A1 A(14,1,16) 98.6554 -DE/DX = 0.0 ! ! A2 A(19,2,27) 107.4303 -DE/DX = 0.0 ! ! A3 A(20,3,28) 107.9118 -DE/DX = 0.0 ! ! A4 A(21,4,29) 110.2805 -DE/DX = 0.0 ! ! A5 A(17,5,18) 110.3811 -DE/DX = 0.0 ! ! A6 A(13,7,30) 109.5503 -DE/DX = 0.0 ! ! A7 A(13,7,31) 111.5917 -DE/DX = 0.0 ! ! A8 A(30,7,31) 106.9347 -DE/DX = 0.0 ! ! A9 A(22,8,32) 117.3987 -DE/DX = 0.0 ! ! A10 A(22,8,33) 118.575 -DE/DX = 0.0 ! ! A11 A(32,8,33) 118.508 -DE/DX = 0.0 ! ! A12 A(17,9,23) 128.8483 -DE/DX = 0.0 ! ! A13 A(17,9,25) 125.259 -DE/DX = 0.0 ! ! A14 A(23,9,25) 105.4751 -DE/DX = 0.0 ! ! A15 A(24,10,25) 103.656 -DE/DX = 0.0 ! ! A16 A(22,11,26) 118.2482 -DE/DX = 0.0 ! ! A17 A(23,12,26) 111.6456 -DE/DX = 0.0 ! ! A18 A(7,13,15) 109.1754 -DE/DX = 0.0 ! ! A19 A(7,13,21) 107.0738 -DE/DX = 0.0 ! ! A20 A(7,13,34) 113.2503 -DE/DX = 0.0 ! ! A21 A(15,13,21) 111.777 -DE/DX = 0.0 ! ! A22 A(15,13,34) 108.4374 -DE/DX = 0.0 ! ! A23 A(21,13,34) 107.163 -DE/DX = 0.0 ! ! A24 A(1,14,15) 109.6844 -DE/DX = 0.0 ! ! A25 A(1,14,35) 109.0871 -DE/DX = 0.0 ! ! A26 A(1,14,36) 108.9182 -DE/DX = 0.0 ! ! A27 A(15,14,35) 110.7629 -DE/DX = 0.0 ! ! A28 A(15,14,36) 109.7995 -DE/DX = 0.0 ! ! A29 A(35,14,36) 108.5531 -DE/DX = 0.0 ! ! A30 A(13,15,14) 113.4027 -DE/DX = 0.0 ! ! A31 A(13,15,37) 107.6803 -DE/DX = 0.0 ! ! A32 A(13,15,38) 108.3486 -DE/DX = 0.0 ! ! A33 A(14,15,37) 109.5416 -DE/DX = 0.0 ! ! A34 A(14,15,38) 110.1776 -DE/DX = 0.0 ! ! A35 A(37,15,38) 107.4926 -DE/DX = 0.0 ! ! A36 A(1,16,18) 110.6082 -DE/DX = 0.0 ! ! A37 A(1,16,39) 108.5559 -DE/DX = 0.0 ! ! A38 A(1,16,40) 109.0273 -DE/DX = 0.0 ! ! A39 A(18,16,39) 108.8732 -DE/DX = 0.0 ! ! A40 A(18,16,40) 110.3986 -DE/DX = 0.0 ! ! A41 A(39,16,40) 109.344 -DE/DX = 0.0 ! ! A42 A(5,17,9) 110.2048 -DE/DX = 0.0 ! ! A43 A(5,17,19) 106.211 -DE/DX = 0.0 ! ! A44 A(5,17,41) 110.5286 -DE/DX = 0.0 ! ! A45 A(9,17,19) 114.3093 -DE/DX = 0.0 ! ! A46 A(9,17,41) 106.4733 -DE/DX = 0.0 ! ! A47 A(19,17,41) 109.1426 -DE/DX = 0.0 ! ! A48 A(5,18,16) 110.817 -DE/DX = 0.0 ! ! A49 A(5,18,20) 105.391 -DE/DX = 0.0 ! ! A50 A(5,18,42) 107.169 -DE/DX = 0.0 ! ! A51 A(16,18,20) 114.1643 -DE/DX = 0.0 ! ! A52 A(16,18,42) 109.2882 -DE/DX = 0.0 ! ! A53 A(20,18,42) 109.7415 -DE/DX = 0.0 ! ! A54 A(2,19,17) 113.9391 -DE/DX = 0.0 ! ! A55 A(2,19,20) 112.7243 -DE/DX = 0.0 ! ! A56 A(2,19,43) 111.6885 -DE/DX = 0.0 ! ! A57 A(17,19,20) 100.9597 -DE/DX = 0.0 ! ! A58 A(17,19,43) 108.5925 -DE/DX = 0.0 ! ! A59 A(20,19,43) 108.2981 -DE/DX = 0.0 ! ! A60 A(3,20,18) 111.5687 -DE/DX = 0.0 ! ! A61 A(3,20,19) 107.5804 -DE/DX = 0.0 ! ! A62 A(3,20,44) 111.3505 -DE/DX = 0.0 ! ! A63 A(18,20,19) 101.2462 -DE/DX = 0.0 ! ! A64 A(18,20,44) 112.5245 -DE/DX = 0.0 ! ! A65 A(19,20,44) 112.0691 -DE/DX = 0.0 ! ! A66 A(4,21,6) 119.8591 -DE/DX = 0.0 ! ! A67 A(4,21,13) 114.6901 -DE/DX = 0.0 ! ! A68 A(6,21,13) 125.4351 -DE/DX = 0.0 ! ! A69 A(8,22,11) 118.8278 -DE/DX = 0.0 ! ! A70 A(8,22,24) 122.1971 -DE/DX = 0.0 ! ! A71 A(11,22,24) 118.9613 -DE/DX = 0.0 ! ! A72 A(9,23,12) 128.9324 -DE/DX = 0.0 ! ! A73 A(9,23,24) 104.9163 -DE/DX = 0.0 ! ! A74 A(12,23,24) 126.1455 -DE/DX = 0.0 ! ! A75 A(10,24,22) 132.2357 -DE/DX = 0.0 ! ! A76 A(10,24,23) 111.5429 -DE/DX = 0.0 ! ! A77 A(22,24,23) 116.2202 -DE/DX = 0.0 ! ! A78 A(9,25,10) 114.3914 -DE/DX = 0.0 ! ! A79 A(9,25,45) 120.3233 -DE/DX = 0.0 ! ! A80 A(10,25,45) 125.2843 -DE/DX = 0.0 ! ! A81 A(11,26,12) 128.775 -DE/DX = 0.0 ! ! A82 A(11,26,46) 115.3581 -DE/DX = 0.0 ! ! A83 A(12,26,46) 115.8665 -DE/DX = 0.0 ! ! D1 D(16,1,14,15) 172.2515 -DE/DX = 0.0 ! ! D2 D(16,1,14,35) -66.2686 -DE/DX = 0.0 ! ! D3 D(16,1,14,36) 52.0592 -DE/DX = 0.0 ! ! D4 D(14,1,16,18) 168.8762 -DE/DX = 0.0 ! ! D5 D(14,1,16,39) 49.4849 -DE/DX = 0.0 ! ! D6 D(14,1,16,40) -69.5511 -DE/DX = 0.0 ! ! D7 D(27,2,19,17) 83.8127 -DE/DX = 0.0 ! ! D8 D(27,2,19,20) -161.8913 -DE/DX = 0.0 ! ! D9 D(27,2,19,43) -39.6909 -DE/DX = 0.0 ! ! D10 D(28,3,20,18) -65.3222 -DE/DX = 0.0 ! ! D11 D(28,3,20,19) -175.5181 -DE/DX = 0.0 ! ! D12 D(28,3,20,44) 61.3185 -DE/DX = 0.0 ! ! D13 D(29,4,21,6) -173.7648 -DE/DX = 0.0 ! ! D14 D(29,4,21,13) 7.5985 -DE/DX = 0.0 ! ! D15 D(18,5,17,9) -137.293 -DE/DX = 0.0 ! ! D16 D(18,5,17,19) -12.9729 -DE/DX = 0.0 ! ! D17 D(18,5,17,41) 105.2903 -DE/DX = 0.0 ! ! D18 D(17,5,18,16) 111.6272 -DE/DX = 0.0 ! ! D19 D(17,5,18,20) -12.3522 -DE/DX = 0.0 ! ! D20 D(17,5,18,42) -129.207 -DE/DX = 0.0 ! ! D21 D(30,7,13,15) 62.475 -DE/DX = 0.0 ! ! D22 D(30,7,13,21) -176.3465 -DE/DX = 0.0 ! ! D23 D(30,7,13,34) -58.4458 -DE/DX = 0.0 ! ! D24 D(31,7,13,15) -179.298 -DE/DX = 0.0 ! ! D25 D(31,7,13,21) -58.1194 -DE/DX = 0.0 ! ! D26 D(31,7,13,34) 59.7812 -DE/DX = 0.0 ! ! D27 D(32,8,22,11) -13.5338 -DE/DX = 0.0 ! ! D28 D(32,8,22,24) 167.8341 -DE/DX = 0.0 ! ! D29 D(33,8,22,11) -166.9724 -DE/DX = 0.0 ! ! D30 D(33,8,22,24) 14.3955 -DE/DX = 0.0 ! ! D31 D(23,9,17,5) 69.3463 -DE/DX = 0.0 ! ! D32 D(23,9,17,19) -50.1696 -DE/DX = 0.0 ! ! D33 D(23,9,17,41) -170.7536 -DE/DX = 0.0 ! ! D34 D(25,9,17,5) -102.1338 -DE/DX = 0.0 ! ! D35 D(25,9,17,19) 138.3504 -DE/DX = 0.0 ! ! D36 D(25,9,17,41) 17.7664 -DE/DX = 0.0 ! ! D37 D(17,9,23,12) 6.8083 -DE/DX = 0.0 ! ! D38 D(17,9,23,24) -174.0378 -DE/DX = 0.0 ! ! D39 D(25,9,23,12) 179.5972 -DE/DX = 0.0 ! ! D40 D(25,9,23,24) -1.249 -DE/DX = 0.0 ! ! D41 D(17,9,25,10) 174.5227 -DE/DX = 0.0 ! ! D42 D(17,9,25,45) -5.8221 -DE/DX = 0.0 ! ! D43 D(23,9,25,10) 1.3989 -DE/DX = 0.0 ! ! D44 D(23,9,25,45) -178.9459 -DE/DX = 0.0 ! ! D45 D(25,10,24,22) -179.5851 -DE/DX = 0.0 ! ! D46 D(25,10,24,23) 0.0039 -DE/DX = 0.0 ! ! D47 D(24,10,25,9) -0.8717 -DE/DX = 0.0 ! ! D48 D(24,10,25,45) 179.493 -DE/DX = 0.0 ! ! D49 D(26,11,22,8) -178.1638 -DE/DX = 0.0 ! ! D50 D(26,11,22,24) 0.5132 -DE/DX = 0.0 ! ! D51 D(22,11,26,12) -0.1524 -DE/DX = 0.0 ! ! D52 D(22,11,26,46) -179.9189 -DE/DX = 0.0 ! ! D53 D(26,12,23,9) 179.6447 -DE/DX = 0.0 ! ! D54 D(26,12,23,24) 0.6572 -DE/DX = 0.0 ! ! D55 D(23,12,26,11) -0.4172 -DE/DX = 0.0 ! ! D56 D(23,12,26,46) 179.3482 -DE/DX = 0.0 ! ! D57 D(7,13,15,14) -175.0624 -DE/DX = 0.0 ! ! D58 D(7,13,15,37) -53.6965 -DE/DX = 0.0 ! ! D59 D(7,13,15,38) 62.2864 -DE/DX = 0.0 ! ! D60 D(21,13,15,14) 66.6649 -DE/DX = 0.0 ! ! D61 D(21,13,15,37) -171.9692 -DE/DX = 0.0 ! ! D62 D(21,13,15,38) -55.9862 -DE/DX = 0.0 ! ! D63 D(34,13,15,14) -51.2493 -DE/DX = 0.0 ! ! D64 D(34,13,15,37) 70.1166 -DE/DX = 0.0 ! ! D65 D(34,13,15,38) -173.9005 -DE/DX = 0.0 ! ! D66 D(7,13,21,4) 73.2997 -DE/DX = 0.0 ! ! D67 D(7,13,21,6) -105.2491 -DE/DX = 0.0 ! ! D68 D(15,13,21,4) -167.1812 -DE/DX = 0.0 ! ! D69 D(15,13,21,6) 14.27 -DE/DX = 0.0 ! ! D70 D(34,13,21,4) -48.5068 -DE/DX = 0.0 ! ! D71 D(34,13,21,6) 132.9443 -DE/DX = 0.0 ! ! D72 D(1,14,15,13) 172.3643 -DE/DX = 0.0 ! ! D73 D(1,14,15,37) 52.0482 -DE/DX = 0.0 ! ! D74 D(1,14,15,38) -66.0019 -DE/DX = 0.0 ! ! D75 D(35,14,15,13) 51.8966 -DE/DX = 0.0 ! ! D76 D(35,14,15,37) -68.4196 -DE/DX = 0.0 ! ! D77 D(35,14,15,38) 173.5304 -DE/DX = 0.0 ! ! D78 D(36,14,15,13) -67.9813 -DE/DX = 0.0 ! ! D79 D(36,14,15,37) 171.7026 -DE/DX = 0.0 ! ! D80 D(36,14,15,38) 53.6525 -DE/DX = 0.0 ! ! D81 D(1,16,18,5) 62.8459 -DE/DX = 0.0 ! ! D82 D(1,16,18,20) -178.3514 -DE/DX = 0.0 ! ! D83 D(1,16,18,42) -55.0357 -DE/DX = 0.0 ! ! D84 D(39,16,18,5) -177.9545 -DE/DX = 0.0 ! ! D85 D(39,16,18,20) -59.1517 -DE/DX = 0.0 ! ! D86 D(39,16,18,42) 64.1639 -DE/DX = 0.0 ! ! D87 D(40,16,18,5) -57.9145 -DE/DX = 0.0 ! ! D88 D(40,16,18,20) 60.8883 -DE/DX = 0.0 ! ! D89 D(40,16,18,42) -175.796 -DE/DX = 0.0 ! ! D90 D(5,17,19,2) 153.9574 -DE/DX = 0.0 ! ! D91 D(5,17,19,20) 32.8609 -DE/DX = 0.0 ! ! D92 D(5,17,19,43) -80.8764 -DE/DX = 0.0 ! ! D93 D(9,17,19,2) -84.3071 -DE/DX = 0.0 ! ! D94 D(9,17,19,20) 154.5965 -DE/DX = 0.0 ! ! D95 D(9,17,19,43) 40.8591 -DE/DX = 0.0 ! ! D96 D(41,17,19,2) 34.7818 -DE/DX = 0.0 ! ! D97 D(41,17,19,20) -86.3147 -DE/DX = 0.0 ! ! D98 D(41,17,19,43) 159.9479 -DE/DX = 0.0 ! ! D99 D(5,18,20,3) -81.7677 -DE/DX = 0.0 ! ! D100 D(5,18,20,19) 32.4212 -DE/DX = 0.0 ! ! D101 D(5,18,20,44) 152.2348 -DE/DX = 0.0 ! ! D102 D(16,18,20,3) 156.3947 -DE/DX = 0.0 ! ! D103 D(16,18,20,19) -89.4163 -DE/DX = 0.0 ! ! D104 D(16,18,20,44) 30.3972 -DE/DX = 0.0 ! ! D105 D(42,18,20,3) 33.3246 -DE/DX = 0.0 ! ! D106 D(42,18,20,19) 147.5136 -DE/DX = 0.0 ! ! D107 D(42,18,20,44) -92.6729 -DE/DX = 0.0 ! ! D108 D(2,19,20,3) -43.3647 -DE/DX = 0.0 ! ! D109 D(2,19,20,18) -160.5055 -DE/DX = 0.0 ! ! D110 D(2,19,20,44) 79.3572 -DE/DX = 0.0 ! ! D111 D(17,19,20,3) 78.586 -DE/DX = 0.0 ! ! D112 D(17,19,20,18) -38.5548 -DE/DX = 0.0 ! ! D113 D(17,19,20,44) -158.6921 -DE/DX = 0.0 ! ! D114 D(43,19,20,3) -167.4545 -DE/DX = 0.0 ! ! D115 D(43,19,20,18) 75.4047 -DE/DX = 0.0 ! ! D116 D(43,19,20,44) -44.7326 -DE/DX = 0.0 ! ! D117 D(8,22,24,10) -2.0869 -DE/DX = 0.0 ! ! D118 D(8,22,24,23) 178.3393 -DE/DX = 0.0 ! ! D119 D(11,22,24,10) 179.2828 -DE/DX = 0.0 ! ! D120 D(11,22,24,23) -0.291 -DE/DX = 0.0 ! ! D121 D(9,23,24,10) 0.8145 -DE/DX = 0.0 ! ! D122 D(9,23,24,22) -179.5248 -DE/DX = 0.0 ! ! D123 D(12,23,24,10) -180.0006 -DE/DX = 0.0 ! ! D124 D(12,23,24,22) -0.3398 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149968 0.000000 3 O 5.191633 2.688013 0.000000 4 O 6.072625 10.789763 10.466598 0.000000 5 O 3.145499 3.603770 3.025930 8.856678 0.000000 6 O 4.701544 9.194543 9.159726 2.224173 7.179890 7 N 5.189225 11.027224 10.242155 2.995732 8.261979 8 N 7.630501 7.241142 8.882882 10.340630 6.552356 9 N 4.885815 3.231120 4.323132 9.785925 2.354016 10 N 6.465544 5.136401 6.484279 10.876710 4.352973 11 N 6.123609 6.213004 7.755103 8.365977 5.546305 12 N 4.426282 4.145091 5.413100 7.892660 3.460368 13 C 4.171921 9.764940 9.035059 2.446879 7.234315 14 C 1.837536 7.258779 6.497993 4.279306 4.774226 15 C 2.759757 8.620859 7.835566 3.765216 5.831732 16 C 1.838932 4.561211 3.785306 6.777938 2.446610 17 C 4.407489 2.478398 2.896108 9.737313 1.418738 18 C 2.775327 3.654313 2.453746 8.290358 1.441545 19 C 4.748018 1.410064 2.379779 9.542912 2.371283 20 C 4.207948 2.447745 1.419434 9.198431 2.377711 21 C 4.840749 9.781177 9.446832 1.365732 7.631218 22 C 6.451914 6.087280 7.661730 9.420591 5.364908 23 C 4.844794 3.948658 5.281550 8.977106 3.135592 24 C 5.875360 5.013777 6.480052 9.741070 4.231368 25 C 5.899213 4.161182 5.275948 10.842507 3.347098 26 C 5.165866 5.338514 6.737082 7.607487 4.705776 27 H 6.586103 0.969277 3.643127 10.938657 4.086268 28 H 5.174746 3.624775 0.969658 10.419782 3.481887 29 H 6.260089 11.196729 10.655168 0.971622 9.175400 30 H 5.209947 11.240610 10.230349 3.888589 8.308374 31 H 6.102592 11.821735 11.067925 2.700227 9.183787 32 H 8.058104 8.056177 9.690219 10.165678 7.305272 33 H 7.975626 7.479839 9.044868 11.067875 6.685401 34 H 4.397383 9.835517 8.923217 2.618639 7.463683 35 H 2.429500 7.459087 6.460046 4.336194 5.223999 36 H 2.423839 6.982677 6.620212 3.993098 4.881682 37 H 2.863566 8.981292 7.905730 4.570262 5.949293 38 H 2.998205 8.671245 8.128714 4.057135 5.801146 39 H 2.422974 4.960476 3.947029 6.563771 3.381922 40 H 2.427558 4.303123 4.212014 6.604239 2.697060 41 H 5.217640 2.583473 2.788256 10.764736 2.075201 42 H 2.905621 4.421035 2.545750 8.612703 2.053764 43 H 4.551871 2.080705 3.310022 8.777438 2.780217 44 H 4.471402 2.902212 2.087785 8.841737 3.314115 45 H 6.392166 4.341728 5.190911 11.668587 3.600808 46 H 5.269705 5.854469 7.161390 6.846641 5.310333 6 7 8 9 10 6 O 0.000000 7 N 3.283943 0.000000 8 N 8.130863 10.362636 0.000000 9 N 7.818109 9.519970 4.631408 0.000000 10 N 8.731211 10.489951 3.067494 2.264786 0.000000 11 N 6.209550 8.782222 2.326479 4.044838 3.715752 12 N 5.892252 8.206470 4.175221 2.463344 3.593011 13 C 2.440968 1.472306 9.705378 8.519741 9.693549 14 C 3.195337 3.832487 8.292824 6.221153 7.711120 15 C 2.854093 2.449081 8.699538 7.192434 8.384212 16 C 5.411595 6.594221 7.489224 4.120793 6.108080 17 C 7.964453 9.421451 6.054548 1.451308 3.643276 18 C 6.876158 7.891107 7.609840 3.500303 5.649128 19 C 7.928725 9.643709 6.735756 2.517662 4.715230 20 C 7.837479 9.164647 7.989468 3.675360 5.937923 21 C 1.202613 2.421660 9.232051 8.565490 9.626188 22 C 7.223749 9.510151 1.357496 3.528382 2.556230 23 C 6.918755 8.954981 3.652891 1.387770 2.301394 24 C 7.582000 9.616681 2.423202 2.209035 1.385272 25 C 8.794118 10.384363 4.279445 1.386135 1.307880 26 C 5.526290 8.145065 3.543278 3.567887 4.027777 27 H 9.252343 11.305708 6.645224 3.132513 4.755336 28 H 9.274248 10.095404 9.665153 5.119583 7.286669 29 H 3.017290 2.816010 11.132219 10.299749 11.493505 30 H 4.183806 1.018360 10.871822 9.746825 10.767723 31 H 3.613762 1.018206 11.106438 10.410616 11.381075 32 H 7.983004 10.298881 1.009834 5.505130 4.057165 33 H 8.845467 10.867700 1.009427 4.724029 2.783812 34 H 3.173584 2.165749 10.493640 8.930153 10.301505 35 H 3.768505 4.105969 9.246771 6.861935 8.533174 36 H 2.600360 4.216438 7.696142 5.968947 7.394769 37 H 3.911911 2.612755 9.311491 7.535654 8.746153 38 H 2.669273 2.690537 7.900476 6.878207 7.806869 39 H 5.517666 6.601280 8.449743 5.084706 7.138710 40 H 5.041577 6.754462 6.684326 3.711234 5.599333 41 H 9.013346 10.313815 6.613929 2.052167 3.868575 42 H 7.363719 7.934748 8.502531 4.342811 6.405635 43 H 7.128994 9.122062 6.243542 2.637707 4.701984 44 H 7.661875 9.092630 8.558818 4.519381 6.770820 45 H 9.667554 11.049598 5.192802 2.147021 2.125888 46 H 4.859455 7.732561 4.381999 4.490043 5.114840 11 12 13 14 15 11 N 0.000000 12 N 2.415551 0.000000 13 C 7.932151 7.110134 0.000000 14 C 6.477359 5.066354 2.560541 0.000000 15 C 7.053865 6.055669 1.532386 1.531122 0.000000 16 C 5.805171 3.630732 5.346745 2.788417 4.182628 17 C 5.206207 3.145341 8.339068 5.867195 6.996551 18 C 6.254934 3.953706 6.730557 4.183136 5.455111 19 C 5.503395 3.210056 8.406187 5.890463 7.227138 20 C 6.616730 4.215751 7.904113 5.354503 6.752917 21 C 7.324019 6.786726 1.538415 3.126684 2.542465 22 C 1.344982 2.818791 8.725154 7.129754 7.683779 23 C 2.680447 1.342121 7.959933 5.852509 6.751669 24 C 2.373785 2.443360 8.764279 6.867425 7.563291 25 C 4.431204 3.525496 9.507192 7.319453 8.132218 26 C 1.340637 1.338135 7.135207 5.467197 6.251965 27 H 5.692357 3.866733 10.052102 7.611616 8.937466 28 H 8.468499 6.096038 8.907173 6.433920 7.747287 29 H 9.165624 8.529524 2.399697 4.451854 3.872356 30 H 9.375243 8.656347 2.051391 4.064187 2.664167 31 H 9.468668 8.970948 2.075511 4.615834 3.354943 32 H 2.498504 4.707847 9.711845 8.530568 8.825921 33 H 3.225495 4.765199 10.266418 8.804695 9.174393 34 H 8.625016 7.567082 1.110130 2.727503 2.157923 35 H 7.355946 5.766620 2.765191 1.098230 2.177763 36 H 5.721795 4.434100 2.872659 1.093436 2.161973 37 H 7.819315 6.719628 2.139506 2.162482 1.098533 38 H 6.389174 5.703124 2.144438 2.166741 1.093398 39 H 6.633849 4.453860 5.266748 2.828732 4.320922 40 H 4.853932 2.685169 5.474509 3.028246 4.400302 41 H 6.063241 4.157112 9.270474 6.790573 7.886450 42 H 7.241390 5.001067 6.852524 4.400232 5.561615 43 H 4.732977 2.403961 7.849493 5.423919 6.770240 44 H 6.962454 4.559172 7.749196 5.275719 6.762298 45 H 5.510326 4.512968 10.196496 7.954431 8.767651 46 H 2.056668 2.060133 6.671607 5.204936 5.990199 16 17 18 19 20 16 C 0.000000 17 C 3.370804 0.000000 18 C 1.529828 2.348487 0.000000 19 C 3.203155 1.544810 2.377373 0.000000 20 C 2.582536 2.371092 1.546612 1.528911 0.000000 21 C 5.687296 8.548030 7.172383 8.484460 8.184884 22 C 6.178836 4.890536 6.333968 5.479968 6.698336 23 C 4.181755 2.561036 4.063908 3.154229 4.337689 24 C 5.473713 3.633986 5.336038 4.419552 5.658065 25 C 5.380479 2.519975 4.666046 3.739208 4.877807 26 C 4.631874 4.446994 5.188676 4.509635 5.504938 27 H 5.043709 2.825472 4.310098 1.935609 3.251430 28 H 3.894798 3.671619 2.653051 3.225982 1.949780 29 H 7.029121 10.138001 8.516239 9.935423 9.449987 30 H 6.733294 9.553614 7.921125 9.844645 9.255412 31 H 7.403611 10.315465 8.751166 10.456402 9.965642 32 H 8.012173 6.895573 8.289054 7.504244 8.717593 33 H 7.902238 6.168092 7.867821 7.022172 8.275646 34 H 5.381975 8.584908 6.758914 8.510234 7.842320 35 H 2.996879 6.315519 4.355171 6.147496 5.384550 36 H 2.856139 5.769736 4.354971 5.659272 5.341773 37 H 4.498237 7.232387 5.578639 7.579616 6.970633 38 H 4.477325 6.896124 5.684420 7.277385 7.014769 39 H 1.097530 4.215356 2.152022 3.735229 2.811936 40 H 1.094816 3.266639 2.169459 2.969278 2.847790 41 H 4.255559 1.096587 2.987817 2.167935 2.818641 42 H 2.157661 3.120788 1.097941 3.292418 2.178218 43 H 2.977539 2.159843 2.704704 1.095251 2.142108 44 H 2.694940 3.348719 2.214150 2.192806 1.099117 45 H 5.886589 2.784002 4.935198 4.087663 5.084915 46 H 4.724343 5.174664 5.538648 5.003167 5.834880 21 22 23 24 25 21 C 0.000000 22 C 8.291207 0.000000 23 C 7.791885 2.384608 0.000000 24 C 8.540145 1.410293 1.398207 0.000000 25 C 9.581057 3.512801 2.207669 2.117785 0.000000 26 C 6.569330 2.305016 2.217389 2.662934 4.355893 27 H 9.938693 5.549634 3.642144 4.570408 3.963050 28 H 9.438884 8.426962 6.043566 7.266303 6.074373 29 H 1.931107 10.177655 9.586150 10.408847 11.377920 30 H 3.321086 10.006228 9.312406 9.996251 10.580377 31 H 2.621503 10.273325 9.791274 10.454468 11.303868 32 H 9.122713 2.030820 4.412073 3.308115 5.248799 33 H 9.907808 2.042691 3.994690 2.622574 4.082309 34 H 2.146403 9.437180 8.460881 9.386887 10.001902 35 H 3.436494 8.037419 6.595858 7.712401 8.033483 36 H 2.859284 6.521250 5.397243 6.404128 7.113433 37 H 3.469214 8.315407 7.267141 8.068822 8.406913 38 H 2.729228 6.981589 6.326133 6.971730 7.701355 39 H 5.625897 7.120768 5.138346 6.468682 6.382681 40 H 5.523185 5.349090 3.471098 4.780719 5.029530 41 H 9.563918 5.570801 3.383628 4.215060 2.585748 42 H 7.507604 7.266165 5.029419 6.227064 5.358200 43 H 7.759860 4.932266 2.749027 4.092774 3.973941 44 H 7.949310 7.230183 4.956018 6.329391 5.797786 45 H 10.389236 4.547459 3.235268 3.175332 1.082891 46 H 5.925876 3.266220 3.206602 3.750399 5.392091 26 27 28 29 30 26 C 0.000000 27 H 4.926165 0.000000 28 H 7.404593 4.582248 0.000000 29 H 8.354604 11.418964 10.520148 0.000000 30 H 8.719089 11.590041 10.008733 3.550175 0.000000 31 H 8.835102 12.085243 10.904732 2.357425 1.636417 32 H 3.830051 7.447849 10.448755 11.000268 10.872360 33 H 4.339623 6.914802 9.831860 11.827392 11.308429 34 H 7.708520 10.194096 8.700188 2.243005 2.450555 35 H 6.254051 7.897250 6.264186 4.321344 4.241880 36 H 4.674379 7.217511 6.685298 4.373889 4.670785 37 H 7.043049 9.381774 7.720762 4.495695 2.388798 38 H 5.751791 8.896017 8.151173 4.357251 3.039727 39 H 5.386789 5.510761 3.869419 6.716219 6.725519 40 H 3.620138 4.591647 4.523532 6.995268 7.045364 41 H 5.423827 3.016723 3.582916 11.131804 10.377649 42 H 6.211753 5.178648 2.374605 8.725835 7.825853 43 H 3.626892 2.207767 4.050994 9.236072 9.425085 44 H 5.745092 3.635509 2.340458 9.065292 9.228232 45 H 5.419005 4.271101 5.961044 12.152032 11.163251 46 H 1.087838 5.477268 7.759559 7.630136 8.391829 31 32 33 34 35 31 H 0.000000 32 H 10.982192 0.000000 33 H 11.654989 1.735438 0.000000 34 H 2.487343 10.549904 11.066332 0.000000 35 H 4.761768 9.508195 9.771643 2.469641 0.000000 36 H 4.899352 7.875221 8.303514 3.147441 1.779295 37 H 3.567805 9.496737 9.693258 2.523966 2.564902 38 H 3.624103 7.972613 8.359243 3.053242 3.079146 39 H 7.323022 8.935539 8.912926 5.081255 2.624700 40 H 7.525568 7.164521 7.189331 5.626795 3.414768 41 H 11.230800 7.522677 6.584819 9.491683 7.193056 42 H 8.808139 9.190894 8.692917 6.793771 4.434708 43 H 9.888019 6.916685 6.672811 7.993570 5.734476 44 H 9.816778 9.216761 8.946383 7.571843 5.134179 45 H 11.997057 6.179353 4.854572 10.648777 8.611871 46 H 8.331505 4.477945 5.256176 7.207414 5.925562 36 37 38 39 40 36 H 0.000000 37 H 3.063683 0.000000 38 H 2.460157 1.767590 0.000000 39 H 2.944385 4.629325 4.842674 0.000000 40 H 2.690151 4.935152 4.521274 1.788637 0.000000 41 H 6.781158 8.021138 7.800108 5.029938 4.295895 42 H 4.815415 5.476135 5.902873 2.503158 3.069136 43 H 5.013413 7.266795 6.779722 3.502309 2.396154 44 H 5.189254 7.055917 7.137342 2.519578 2.899054 45 H 7.859911 8.931115 8.387527 6.857076 5.699703 46 H 4.271183 6.891980 5.556325 5.307444 3.662352 41 42 43 44 45 41 H 0.000000 42 H 3.484955 0.000000 43 H 3.041384 3.762557 0.000000 44 H 3.872777 2.768616 2.416310 0.000000 45 H 2.404244 5.460932 4.568631 6.091712 0.000000 46 H 6.207219 6.553026 4.000628 5.881318 6.439236 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.523533 -1.394992 -1.120475 2 8 0 3.903449 -2.155767 1.670795 3 8 0 2.642634 -4.124562 0.344294 4 8 0 -6.432189 0.940438 1.586489 5 8 0 1.610858 -1.652970 -1.063868 6 8 0 -4.427942 1.666656 0.952022 7 7 0 -6.386483 0.400145 -1.359764 8 7 0 2.984443 4.719954 -0.406232 9 7 0 3.089931 0.090787 -0.504364 10 7 0 3.983207 1.983977 -1.368739 11 7 0 1.497395 3.523565 0.924124 12 7 0 1.437685 1.110343 1.011767 13 6 0 -5.426127 -0.123149 -0.374083 14 6 0 -3.026609 -0.987070 -0.145333 15 6 0 -4.069010 -0.330806 -1.054757 16 6 0 -0.428246 -1.912863 0.262937 17 6 0 2.824734 -1.332487 -0.403100 18 6 0 0.839180 -2.580058 -0.274517 19 6 0 2.677395 -1.850483 1.044798 20 6 0 1.803296 -3.085335 0.824202 21 6 0 -5.341518 0.907218 0.765175 22 6 0 2.488552 3.528536 0.014972 23 6 0 2.417867 1.146342 0.095669 24 6 0 2.997018 2.297139 -0.447687 25 6 0 3.994197 0.676168 -1.376719 26 6 0 1.041952 2.340328 1.359817 27 1 0 4.259157 -1.329272 2.031179 28 1 0 2.082328 -4.887774 0.135004 29 1 0 -7.036464 0.209973 1.373599 30 1 0 -6.517521 -0.282826 -2.103697 31 1 0 -7.300750 0.562971 -0.942216 32 1 0 2.454426 5.549562 -0.181295 33 1 0 3.578598 4.734325 -1.222145 34 1 0 -5.743139 -1.086184 0.078084 35 1 0 -3.424859 -1.907362 0.302517 36 1 0 -2.751505 -0.299465 0.659105 37 1 0 -4.232644 -0.960263 -1.940072 38 1 0 -3.707024 0.639993 -1.404089 39 1 0 -0.971410 -2.633675 0.887416 40 1 0 -0.171636 -1.033988 0.863231 41 1 0 3.669561 -1.841113 -0.882756 42 1 0 0.559306 -3.412299 -0.933698 43 1 0 2.100171 -1.118956 1.620347 44 1 0 1.276435 -3.387353 1.740313 45 1 0 4.639889 0.059786 -1.989749 46 1 0 0.239807 2.391142 2.092874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299864 0.1022870 0.0791105 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.86329 -19.20476 -19.15858 -19.15658 -19.15658 Alpha occ. eigenvalues -- -19.14323 -14.39757 -14.35589 -14.34045 -14.32856 Alpha occ. eigenvalues -- -14.32758 -14.31860 -10.32459 -10.28313 -10.27162 Alpha occ. eigenvalues -- -10.25721 -10.25511 -10.25086 -10.25051 -10.24772 Alpha occ. eigenvalues -- -10.24648 -10.24564 -10.21292 -10.21258 -10.20992 Alpha occ. eigenvalues -- -10.19656 -7.92420 -5.88949 -5.88594 -5.87843 Alpha occ. eigenvalues -- -1.10675 -1.06746 -1.03620 -1.02693 -1.02633 Alpha occ. eigenvalues -- -1.01951 -0.97446 -0.93235 -0.91066 -0.89360 Alpha occ. eigenvalues -- -0.85724 -0.81511 -0.78890 -0.77159 -0.76129 Alpha occ. eigenvalues -- -0.73578 -0.69737 -0.66536 -0.65361 -0.64469 Alpha occ. eigenvalues -- -0.62239 -0.60876 -0.60026 -0.59275 -0.58675 Alpha occ. eigenvalues -- -0.56511 -0.55092 -0.54033 -0.53463 -0.51617 Alpha occ. eigenvalues -- -0.51002 -0.49808 -0.49747 -0.48696 -0.47898 Alpha occ. eigenvalues -- -0.47435 -0.46048 -0.45644 -0.45118 -0.44838 Alpha occ. eigenvalues -- -0.43944 -0.43286 -0.42818 -0.42415 -0.42121 Alpha occ. eigenvalues -- -0.41652 -0.41112 -0.40059 -0.39228 -0.37832 Alpha occ. eigenvalues -- -0.37011 -0.36274 -0.36023 -0.35592 -0.35382 Alpha occ. eigenvalues -- -0.34625 -0.32933 -0.32325 -0.31182 -0.30539 Alpha occ. eigenvalues -- -0.29222 -0.28766 -0.28333 -0.28016 -0.27293 Alpha occ. eigenvalues -- -0.26708 -0.25804 -0.25584 -0.24582 -0.21796 Alpha occ. eigenvalues -- -0.21411 Alpha virt. eigenvalues -- -0.01787 -0.00479 0.00553 0.03159 0.03473 Alpha virt. eigenvalues -- 0.03949 0.05449 0.07428 0.07786 0.08829 Alpha virt. eigenvalues -- 0.09111 0.09360 0.10665 0.11549 0.12131 Alpha virt. eigenvalues -- 0.12808 0.13682 0.13857 0.14285 0.14492 Alpha virt. eigenvalues -- 0.15081 0.15853 0.16354 0.17142 0.17432 Alpha virt. eigenvalues -- 0.17710 0.17919 0.18660 0.19777 0.20073 Alpha virt. eigenvalues -- 0.21060 0.21847 0.21965 0.22374 0.23943 Alpha virt. eigenvalues -- 0.24133 0.25302 0.25637 0.26758 0.27360 Alpha virt. eigenvalues -- 0.28816 0.29038 0.29905 0.30885 0.32917 Alpha virt. eigenvalues -- 0.33581 0.34295 0.35614 0.35888 0.37303 Alpha virt. eigenvalues -- 0.38957 0.39789 0.40587 0.41776 0.44583 Alpha virt. eigenvalues -- 0.45980 0.47144 0.49055 0.49838 0.50292 Alpha virt. eigenvalues -- 0.51931 0.52051 0.52980 0.53719 0.55004 Alpha virt. eigenvalues -- 0.55946 0.56548 0.56990 0.57983 0.58834 Alpha virt. eigenvalues -- 0.59144 0.59555 0.59935 0.60165 0.60575 Alpha virt. eigenvalues -- 0.61106 0.62113 0.62976 0.63915 0.64044 Alpha virt. eigenvalues -- 0.64797 0.65415 0.65708 0.66428 0.67122 Alpha virt. eigenvalues -- 0.67595 0.68038 0.68786 0.69376 0.69642 Alpha virt. eigenvalues -- 0.70606 0.71159 0.72231 0.74108 0.74917 Alpha virt. eigenvalues -- 0.75515 0.76515 0.76919 0.78125 0.79299 Alpha virt. eigenvalues -- 0.80060 0.80441 0.81051 0.81599 0.82552 Alpha virt. eigenvalues -- 0.83063 0.83540 0.84276 0.84997 0.85583 Alpha virt. eigenvalues -- 0.85702 0.86516 0.87008 0.87225 0.87342 Alpha virt. eigenvalues -- 0.87812 0.87977 0.88764 0.88858 0.90536 Alpha virt. eigenvalues -- 0.90828 0.91129 0.91533 0.92036 0.92310 Alpha virt. eigenvalues -- 0.92915 0.93235 0.94069 0.95094 0.95627 Alpha virt. eigenvalues -- 0.96335 0.96883 0.97327 0.98499 0.99250 Alpha virt. eigenvalues -- 1.00101 1.00560 1.01534 1.02956 1.03935 Alpha virt. eigenvalues -- 1.05474 1.05557 1.06536 1.07175 1.07436 Alpha virt. eigenvalues -- 1.08569 1.09596 1.10867 1.12900 1.13508 Alpha virt. eigenvalues -- 1.13675 1.14501 1.15635 1.17422 1.17902 Alpha virt. eigenvalues -- 1.19115 1.22057 1.23374 1.24962 1.27456 Alpha virt. eigenvalues -- 1.28662 1.29927 1.30858 1.31415 1.31788 Alpha virt. eigenvalues -- 1.32600 1.33845 1.36065 1.38135 1.38614 Alpha virt. eigenvalues -- 1.39581 1.40364 1.40755 1.42087 1.43641 Alpha virt. eigenvalues -- 1.44554 1.46913 1.47618 1.48203 1.49847 Alpha virt. eigenvalues -- 1.50286 1.51609 1.53898 1.54368 1.55927 Alpha virt. eigenvalues -- 1.58505 1.59529 1.60905 1.61641 1.62141 Alpha virt. eigenvalues -- 1.63696 1.63785 1.65912 1.68222 1.69251 Alpha virt. eigenvalues -- 1.71353 1.73085 1.73591 1.74283 1.75266 Alpha virt. eigenvalues -- 1.76237 1.77072 1.77597 1.78149 1.78893 Alpha virt. eigenvalues -- 1.79165 1.81016 1.81480 1.82276 1.84907 Alpha virt. eigenvalues -- 1.84976 1.86722 1.87140 1.87840 1.89264 Alpha virt. eigenvalues -- 1.89651 1.90536 1.91057 1.92107 1.93467 Alpha virt. eigenvalues -- 1.93834 1.95307 1.96476 1.97084 1.98037 Alpha virt. eigenvalues -- 1.98821 1.99155 1.99518 2.02676 2.03146 Alpha virt. eigenvalues -- 2.04116 2.06373 2.07761 2.09415 2.10622 Alpha virt. eigenvalues -- 2.11450 2.12646 2.13123 2.14381 2.15224 Alpha virt. eigenvalues -- 2.17257 2.17797 2.19598 2.20976 2.21355 Alpha virt. eigenvalues -- 2.21825 2.23196 2.25597 2.26584 2.26788 Alpha virt. eigenvalues -- 2.26934 2.30169 2.30935 2.32175 2.32573 Alpha virt. eigenvalues -- 2.34668 2.34913 2.36942 2.37824 2.39067 Alpha virt. eigenvalues -- 2.39882 2.41756 2.41838 2.42121 2.43791 Alpha virt. eigenvalues -- 2.44991 2.46325 2.48619 2.48829 2.51658 Alpha virt. eigenvalues -- 2.52570 2.54166 2.54224 2.56590 2.57060 Alpha virt. eigenvalues -- 2.59451 2.60151 2.61298 2.63512 2.63807 Alpha virt. eigenvalues -- 2.64537 2.65571 2.66359 2.67744 2.71384 Alpha virt. eigenvalues -- 2.72129 2.74261 2.75022 2.76017 2.77841 Alpha virt. eigenvalues -- 2.78592 2.83453 2.84950 2.85769 2.87132 Alpha virt. eigenvalues -- 2.89010 2.93296 2.97947 2.98933 2.99518 Alpha virt. eigenvalues -- 3.00539 3.02462 3.05624 3.08900 3.20680 Alpha virt. eigenvalues -- 3.27361 3.44552 3.74367 3.77040 3.85633 Alpha virt. eigenvalues -- 3.85719 3.93286 3.94402 4.01590 4.06111 Alpha virt. eigenvalues -- 4.09441 4.13533 4.14935 4.19663 4.21872 Alpha virt. eigenvalues -- 4.24224 4.29137 4.31335 4.32866 4.34701 Alpha virt. eigenvalues -- 4.42523 4.45571 4.48619 4.54308 4.59406 Alpha virt. eigenvalues -- 4.61771 4.66267 4.73763 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.108141 2 O -0.615924 3 O -0.616384 4 O -0.569785 5 O -0.492569 6 O -0.427941 7 N -0.710025 8 N -0.774514 9 N -0.517820 10 N -0.528277 11 N -0.506062 12 N -0.519370 13 C -0.093206 14 C -0.431036 15 C -0.258882 16 C -0.438907 17 C 0.270202 18 C 0.121436 19 C 0.066941 20 C 0.077976 21 C 0.624100 22 C 0.490060 23 C 0.540180 24 C 0.186753 25 C 0.227084 26 C 0.167420 27 H 0.402589 28 H 0.395633 29 H 0.407062 30 H 0.311202 31 H 0.294380 32 H 0.345466 33 H 0.355038 34 H 0.114179 35 H 0.150026 36 H 0.199461 37 H 0.142269 38 H 0.195679 39 H 0.152947 40 H 0.210541 41 H 0.162398 42 H 0.142153 43 H 0.182208 44 H 0.134942 45 H 0.171109 46 H 0.151129 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.108141 2 O -0.213336 3 O -0.220752 4 O -0.162723 5 O -0.492569 6 O -0.427941 7 N -0.104443 8 N -0.074009 9 N -0.517820 10 N -0.528277 11 N -0.506062 12 N -0.519370 13 C 0.020973 14 C -0.081549 15 C 0.079066 16 C -0.075419 17 C 0.432600 18 C 0.263589 19 C 0.249149 20 C 0.212917 21 C 0.624100 22 C 0.490060 23 C 0.540180 24 C 0.186753 25 C 0.398194 26 C 0.318549 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 13242.1458 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7307 Y= -3.8303 Z= 0.0017 Tot= 5.3469 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C14H20N6O5S1\MILO\23-Dec-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\S_Adenosyl_L_homocysteine_3323\\ 0,1\S,1.5200858679,-0.9882215967,-1.4951174315\O,1.3877828164,0.114321 6126,4.5537663766\O,3.5283989496,-0.9105618366,3.2917085282\O,-2.69720 09855,-4.2077212779,-4.4491132722\O,2.1954511694,0.6764173527,1.086940 5691\O,-2.592497594,-2.2554716521,-3.3885926022\N,-0.5578527864,-2.717 5137521,-5.9245385062\N,-3.0696184001,4.575651366,0.9953601601\N,0.712 3798213,2.1642017496,2.1491964651\N,-0.1629069842,4.2399716018,1.91615 62176\N,-3.1162732915,2.2543348072,0.8476570698\N,-1.2430834158,0.8470 462867,1.4355235411\C,-0.5534968954,-3.0285577102,-4.4854699024\C,0.39 04810138,-2.2293987794,-2.2434567294\C,0.2224969186,-1.9393023694,-3.7 374307978\C,1.3122962519,-1.4545532991,0.2715262884\C,1.7517771263,1.1 696398919,2.3410152136\C,2.3594905594,-0.7547845414,1.1399057601\C,1.3 081405637,-0.0645404298,3.1573620902\C,2.2848217618,-1.1212509169,2.64 06176649\C,-2.0224595889,-3.0954687137,-4.0333706535\C,-2.4373846441,3 .3815114777,1.1261516355\C,-0.5868025045,1.9888996426,1.69389421\C,-1. 10272728,3.2826103124,1.5709385519\C,0.8911680895,3.5358726967,2.23821 13295\C,-2.492480227,1.0797574601,1.0166451276\H,0.5747098334,0.559990 0376,4.8362373041\H,4.1709093911,-1.5318951533,2.9157270184\H,-2.08588 21552,-4.834799816,-4.8699583289\H,0.3973809105,-2.723847504,-6.277448 1815\H,-1.0753455904,-3.4143009098,-6.4569213323\H,-3.9487394381,4.584 0629594,0.4985307812\H,-2.5155340711,5.4193112161,1.0084597521\H,-0.09 34722187,-4.0112859693,-4.2509276849\H,0.8057590812,-3.233849056,-2.08 61871619\H,-0.5803167245,-2.1721006305,-1.7435851854\H,1.2111852563,-1 .8510921181,-4.2080578173\H,-0.2958623222,-0.9873242426,-3.8808173694\ H,1.4427206428,-2.5403927787,0.3638023921\H,0.3030455058,-1.1816203705 ,0.5964002776\H,2.5710097229,1.6736153771,2.8676735705\H,3.3616226609, -0.9807095345,0.752396112\H,0.2978346019,-0.3467935475,2.8424166647\H, 1.9141545436,-2.1425635452,2.8067008385\H,1.8417975497,3.9436645993,2. 5586206541\H,-3.0842673861,0.1991502018,0.7764164395\\Version=IA64L-G0 3RevC.02\State=1-A\HF=-1648.3190525\RMSD=8.401e-09\RMSF=2.207e-05\Dipo le=0.9720925,-1.6860517,-0.7984278\PG=C01 [X(C14H20N6O5S1)]\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 1 hours 8 minutes 42.7 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 13:36:19 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-17484.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 21733. 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 23-Dec-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 ------------------------------------------------- ------------------------------ S_Adenosyl_L_homocysteine_3323 ------------------------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 S,0,1.5200858679,-0.9882215967,-1.4951174315 O,0,1.3877828164,0.1143216126,4.5537663766 O,0,3.5283989496,-0.9105618366,3.2917085282 O,0,-2.6972009855,-4.2077212779,-4.4491132722 O,0,2.1954511694,0.6764173527,1.0869405691 O,0,-2.592497594,-2.2554716521,-3.3885926022 N,0,-0.5578527864,-2.7175137521,-5.9245385062 N,0,-3.0696184001,4.575651366,0.9953601601 N,0,0.7123798213,2.1642017496,2.1491964651 N,0,-0.1629069842,4.2399716018,1.9161562176 N,0,-3.1162732915,2.2543348072,0.8476570698 N,0,-1.2430834158,0.8470462867,1.4355235411 C,0,-0.5534968954,-3.0285577102,-4.4854699024 C,0,0.3904810138,-2.2293987794,-2.2434567294 C,0,0.2224969186,-1.9393023694,-3.7374307978 C,0,1.3122962519,-1.4545532991,0.2715262884 C,0,1.7517771263,1.1696398919,2.3410152136 C,0,2.3594905594,-0.7547845414,1.1399057601 C,0,1.3081405637,-0.0645404298,3.1573620902 C,0,2.2848217618,-1.1212509169,2.6406176649 C,0,-2.0224595889,-3.0954687137,-4.0333706535 C,0,-2.4373846441,3.3815114777,1.1261516355 C,0,-0.5868025045,1.9888996426,1.69389421 C,0,-1.10272728,3.2826103124,1.5709385519 C,0,0.8911680895,3.5358726967,2.2382113295 C,0,-2.492480227,1.0797574601,1.0166451276 H,0,0.5747098334,0.5599900376,4.8362373041 H,0,4.1709093911,-1.5318951533,2.9157270184 H,0,-2.0858821552,-4.834799816,-4.8699583289 H,0,0.3973809105,-2.723847504,-6.2774481815 H,0,-1.0753455904,-3.4143009098,-6.4569213323 H,0,-3.9487394381,4.5840629594,0.4985307812 H,0,-2.5155340711,5.4193112161,1.0084597521 H,0,-0.0934722187,-4.0112859693,-4.2509276849 H,0,0.8057590812,-3.233849056,-2.0861871619 H,0,-0.5803167245,-2.1721006305,-1.7435851854 H,0,1.2111852563,-1.8510921181,-4.2080578173 H,0,-0.2958623222,-0.9873242426,-3.8808173694 H,0,1.4427206428,-2.5403927787,0.3638023921 H,0,0.3030455058,-1.1816203705,0.5964002776 H,0,2.5710097229,1.6736153771,2.8676735705 H,0,3.3616226609,-0.9807095345,0.752396112 H,0,0.2978346019,-0.3467935475,2.8424166647 H,0,1.9141545436,-2.1425635452,2.8067008385 H,0,1.8417975497,3.9436645993,2.5586206541 H,0,-3.0842673861,0.1991502018,0.7764164395 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 6.149968 0.000000 3 O 5.191633 2.688013 0.000000 4 O 6.072625 10.789763 10.466598 0.000000 5 O 3.145499 3.603770 3.025930 8.856678 0.000000 6 O 4.701544 9.194543 9.159726 2.224173 7.179890 7 N 5.189225 11.027224 10.242155 2.995732 8.261979 8 N 7.630501 7.241142 8.882882 10.340630 6.552356 9 N 4.885815 3.231120 4.323132 9.785925 2.354016 10 N 6.465544 5.136401 6.484279 10.876710 4.352973 11 N 6.123609 6.213004 7.755103 8.365977 5.546305 12 N 4.426282 4.145091 5.413100 7.892660 3.460368 13 C 4.171921 9.764940 9.035059 2.446879 7.234315 14 C 1.837536 7.258779 6.497993 4.279306 4.774226 15 C 2.759757 8.620859 7.835566 3.765216 5.831732 16 C 1.838932 4.561211 3.785306 6.777938 2.446610 17 C 4.407489 2.478398 2.896108 9.737313 1.418738 18 C 2.775327 3.654313 2.453746 8.290358 1.441545 19 C 4.748018 1.410064 2.379779 9.542912 2.371283 20 C 4.207948 2.447745 1.419434 9.198431 2.377711 21 C 4.840749 9.781177 9.446832 1.365732 7.631218 22 C 6.451914 6.087280 7.661730 9.420591 5.364908 23 C 4.844794 3.948658 5.281550 8.977106 3.135592 24 C 5.875360 5.013777 6.480052 9.741070 4.231368 25 C 5.899213 4.161182 5.275948 10.842507 3.347098 26 C 5.165866 5.338514 6.737082 7.607487 4.705776 27 H 6.586103 0.969277 3.643127 10.938657 4.086268 28 H 5.174746 3.624775 0.969658 10.419782 3.481887 29 H 6.260089 11.196729 10.655168 0.971622 9.175400 30 H 5.209947 11.240610 10.230349 3.888589 8.308374 31 H 6.102592 11.821735 11.067925 2.700227 9.183787 32 H 8.058104 8.056177 9.690219 10.165678 7.305272 33 H 7.975626 7.479839 9.044868 11.067875 6.685401 34 H 4.397383 9.835517 8.923217 2.618639 7.463683 35 H 2.429500 7.459087 6.460046 4.336194 5.223999 36 H 2.423839 6.982677 6.620212 3.993098 4.881682 37 H 2.863566 8.981292 7.905730 4.570262 5.949293 38 H 2.998205 8.671245 8.128714 4.057135 5.801146 39 H 2.422974 4.960476 3.947029 6.563771 3.381922 40 H 2.427558 4.303123 4.212014 6.604239 2.697060 41 H 5.217640 2.583473 2.788256 10.764736 2.075201 42 H 2.905621 4.421035 2.545750 8.612703 2.053764 43 H 4.551871 2.080705 3.310022 8.777438 2.780217 44 H 4.471402 2.902212 2.087785 8.841737 3.314115 45 H 6.392166 4.341728 5.190911 11.668587 3.600808 46 H 5.269705 5.854469 7.161390 6.846641 5.310333 6 7 8 9 10 6 O 0.000000 7 N 3.283943 0.000000 8 N 8.130863 10.362636 0.000000 9 N 7.818109 9.519970 4.631408 0.000000 10 N 8.731211 10.489951 3.067494 2.264786 0.000000 11 N 6.209550 8.782222 2.326479 4.044838 3.715752 12 N 5.892252 8.206470 4.175221 2.463344 3.593011 13 C 2.440968 1.472306 9.705378 8.519741 9.693549 14 C 3.195337 3.832487 8.292824 6.221153 7.711120 15 C 2.854093 2.449081 8.699538 7.192434 8.384212 16 C 5.411595 6.594221 7.489224 4.120793 6.108080 17 C 7.964453 9.421451 6.054548 1.451308 3.643276 18 C 6.876158 7.891107 7.609840 3.500303 5.649128 19 C 7.928725 9.643709 6.735756 2.517662 4.715230 20 C 7.837479 9.164647 7.989468 3.675360 5.937923 21 C 1.202613 2.421660 9.232051 8.565490 9.626188 22 C 7.223749 9.510151 1.357496 3.528382 2.556230 23 C 6.918755 8.954981 3.652891 1.387770 2.301394 24 C 7.582000 9.616681 2.423202 2.209035 1.385272 25 C 8.794118 10.384363 4.279445 1.386135 1.307880 26 C 5.526290 8.145065 3.543278 3.567887 4.027777 27 H 9.252343 11.305708 6.645224 3.132513 4.755336 28 H 9.274248 10.095404 9.665153 5.119583 7.286669 29 H 3.017290 2.816010 11.132219 10.299749 11.493505 30 H 4.183806 1.018360 10.871822 9.746825 10.767723 31 H 3.613762 1.018206 11.106438 10.410616 11.381075 32 H 7.983004 10.298881 1.009834 5.505130 4.057165 33 H 8.845467 10.867700 1.009427 4.724029 2.783812 34 H 3.173584 2.165749 10.493640 8.930153 10.301505 35 H 3.768505 4.105969 9.246771 6.861935 8.533174 36 H 2.600360 4.216438 7.696142 5.968947 7.394769 37 H 3.911911 2.612755 9.311491 7.535654 8.746153 38 H 2.669273 2.690537 7.900476 6.878207 7.806869 39 H 5.517666 6.601280 8.449743 5.084706 7.138710 40 H 5.041577 6.754462 6.684326 3.711234 5.599333 41 H 9.013346 10.313815 6.613929 2.052167 3.868575 42 H 7.363719 7.934748 8.502531 4.342811 6.405635 43 H 7.128994 9.122062 6.243542 2.637707 4.701984 44 H 7.661875 9.092630 8.558818 4.519381 6.770820 45 H 9.667554 11.049598 5.192802 2.147021 2.125888 46 H 4.859455 7.732561 4.381999 4.490043 5.114840 11 12 13 14 15 11 N 0.000000 12 N 2.415551 0.000000 13 C 7.932151 7.110134 0.000000 14 C 6.477359 5.066354 2.560541 0.000000 15 C 7.053865 6.055669 1.532386 1.531122 0.000000 16 C 5.805171 3.630732 5.346745 2.788417 4.182628 17 C 5.206207 3.145341 8.339068 5.867195 6.996551 18 C 6.254934 3.953706 6.730557 4.183136 5.455111 19 C 5.503395 3.210056 8.406187 5.890463 7.227138 20 C 6.616730 4.215751 7.904113 5.354503 6.752917 21 C 7.324019 6.786726 1.538415 3.126684 2.542465 22 C 1.344982 2.818791 8.725154 7.129754 7.683779 23 C 2.680447 1.342121 7.959933 5.852509 6.751669 24 C 2.373785 2.443360 8.764279 6.867425 7.563291 25 C 4.431204 3.525496 9.507192 7.319453 8.132218 26 C 1.340637 1.338135 7.135207 5.467197 6.251965 27 H 5.692357 3.866733 10.052102 7.611616 8.937466 28 H 8.468499 6.096038 8.907173 6.433920 7.747287 29 H 9.165624 8.529524 2.399697 4.451854 3.872356 30 H 9.375243 8.656347 2.051391 4.064187 2.664167 31 H 9.468668 8.970948 2.075511 4.615834 3.354943 32 H 2.498504 4.707847 9.711845 8.530568 8.825921 33 H 3.225495 4.765199 10.266418 8.804695 9.174393 34 H 8.625016 7.567082 1.110130 2.727503 2.157923 35 H 7.355946 5.766620 2.765191 1.098230 2.177763 36 H 5.721795 4.434100 2.872659 1.093436 2.161973 37 H 7.819315 6.719628 2.139506 2.162482 1.098533 38 H 6.389174 5.703124 2.144438 2.166741 1.093398 39 H 6.633849 4.453860 5.266748 2.828732 4.320922 40 H 4.853932 2.685169 5.474509 3.028246 4.400302 41 H 6.063241 4.157112 9.270474 6.790573 7.886450 42 H 7.241390 5.001067 6.852524 4.400232 5.561615 43 H 4.732977 2.403961 7.849493 5.423919 6.770240 44 H 6.962454 4.559172 7.749196 5.275719 6.762298 45 H 5.510326 4.512968 10.196496 7.954431 8.767651 46 H 2.056668 2.060133 6.671607 5.204936 5.990199 16 17 18 19 20 16 C 0.000000 17 C 3.370804 0.000000 18 C 1.529828 2.348487 0.000000 19 C 3.203155 1.544810 2.377373 0.000000 20 C 2.582536 2.371092 1.546612 1.528911 0.000000 21 C 5.687296 8.548030 7.172383 8.484460 8.184884 22 C 6.178836 4.890536 6.333968 5.479968 6.698336 23 C 4.181755 2.561036 4.063908 3.154229 4.337689 24 C 5.473713 3.633986 5.336038 4.419552 5.658065 25 C 5.380479 2.519975 4.666046 3.739208 4.877807 26 C 4.631874 4.446994 5.188676 4.509635 5.504938 27 H 5.043709 2.825472 4.310098 1.935609 3.251430 28 H 3.894798 3.671619 2.653051 3.225982 1.949780 29 H 7.029121 10.138001 8.516239 9.935423 9.449987 30 H 6.733294 9.553614 7.921125 9.844645 9.255412 31 H 7.403611 10.315465 8.751166 10.456402 9.965642 32 H 8.012173 6.895573 8.289054 7.504244 8.717593 33 H 7.902238 6.168092 7.867821 7.022172 8.275646 34 H 5.381975 8.584908 6.758914 8.510234 7.842320 35 H 2.996879 6.315519 4.355171 6.147496 5.384550 36 H 2.856139 5.769736 4.354971 5.659272 5.341773 37 H 4.498237 7.232387 5.578639 7.579616 6.970633 38 H 4.477325 6.896124 5.684420 7.277385 7.014769 39 H 1.097530 4.215356 2.152022 3.735229 2.811936 40 H 1.094816 3.266639 2.169459 2.969278 2.847790 41 H 4.255559 1.096587 2.987817 2.167935 2.818641 42 H 2.157661 3.120788 1.097941 3.292418 2.178218 43 H 2.977539 2.159843 2.704704 1.095251 2.142108 44 H 2.694940 3.348719 2.214150 2.192806 1.099117 45 H 5.886589 2.784002 4.935198 4.087663 5.084915 46 H 4.724343 5.174664 5.538648 5.003167 5.834880 21 22 23 24 25 21 C 0.000000 22 C 8.291207 0.000000 23 C 7.791885 2.384608 0.000000 24 C 8.540145 1.410293 1.398207 0.000000 25 C 9.581057 3.512801 2.207669 2.117785 0.000000 26 C 6.569330 2.305016 2.217389 2.662934 4.355893 27 H 9.938693 5.549634 3.642144 4.570408 3.963050 28 H 9.438884 8.426962 6.043566 7.266303 6.074373 29 H 1.931107 10.177655 9.586150 10.408847 11.377920 30 H 3.321086 10.006228 9.312406 9.996251 10.580377 31 H 2.621503 10.273325 9.791274 10.454468 11.303868 32 H 9.122713 2.030820 4.412073 3.308115 5.248799 33 H 9.907808 2.042691 3.994690 2.622574 4.082309 34 H 2.146403 9.437180 8.460881 9.386887 10.001902 35 H 3.436494 8.037419 6.595858 7.712401 8.033483 36 H 2.859284 6.521250 5.397243 6.404128 7.113433 37 H 3.469214 8.315407 7.267141 8.068822 8.406913 38 H 2.729228 6.981589 6.326133 6.971730 7.701355 39 H 5.625897 7.120768 5.138346 6.468682 6.382681 40 H 5.523185 5.349090 3.471098 4.780719 5.029530 41 H 9.563918 5.570801 3.383628 4.215060 2.585748 42 H 7.507604 7.266165 5.029419 6.227064 5.358200 43 H 7.759860 4.932266 2.749027 4.092774 3.973941 44 H 7.949310 7.230183 4.956018 6.329391 5.797786 45 H 10.389236 4.547459 3.235268 3.175332 1.082891 46 H 5.925876 3.266220 3.206602 3.750399 5.392091 26 27 28 29 30 26 C 0.000000 27 H 4.926165 0.000000 28 H 7.404593 4.582248 0.000000 29 H 8.354604 11.418964 10.520148 0.000000 30 H 8.719089 11.590041 10.008733 3.550175 0.000000 31 H 8.835102 12.085243 10.904732 2.357425 1.636417 32 H 3.830051 7.447849 10.448755 11.000268 10.872360 33 H 4.339623 6.914802 9.831860 11.827392 11.308429 34 H 7.708520 10.194096 8.700188 2.243005 2.450555 35 H 6.254051 7.897250 6.264186 4.321344 4.241880 36 H 4.674379 7.217511 6.685298 4.373889 4.670785 37 H 7.043049 9.381774 7.720762 4.495695 2.388798 38 H 5.751791 8.896017 8.151173 4.357251 3.039727 39 H 5.386789 5.510761 3.869419 6.716219 6.725519 40 H 3.620138 4.591647 4.523532 6.995268 7.045364 41 H 5.423827 3.016723 3.582916 11.131804 10.377649 42 H 6.211753 5.178648 2.374605 8.725835 7.825853 43 H 3.626892 2.207767 4.050994 9.236072 9.425085 44 H 5.745092 3.635509 2.340458 9.065292 9.228232 45 H 5.419005 4.271101 5.961044 12.152032 11.163251 46 H 1.087838 5.477268 7.759559 7.630136 8.391829 31 32 33 34 35 31 H 0.000000 32 H 10.982192 0.000000 33 H 11.654989 1.735438 0.000000 34 H 2.487343 10.549904 11.066332 0.000000 35 H 4.761768 9.508195 9.771643 2.469641 0.000000 36 H 4.899352 7.875221 8.303514 3.147441 1.779295 37 H 3.567805 9.496737 9.693258 2.523966 2.564902 38 H 3.624103 7.972613 8.359243 3.053242 3.079146 39 H 7.323022 8.935539 8.912926 5.081255 2.624700 40 H 7.525568 7.164521 7.189331 5.626795 3.414768 41 H 11.230800 7.522677 6.584819 9.491683 7.193056 42 H 8.808139 9.190894 8.692917 6.793771 4.434708 43 H 9.888019 6.916685 6.672811 7.993570 5.734476 44 H 9.816778 9.216761 8.946383 7.571843 5.134179 45 H 11.997057 6.179353 4.854572 10.648777 8.611871 46 H 8.331505 4.477945 5.256176 7.207414 5.925562 36 37 38 39 40 36 H 0.000000 37 H 3.063683 0.000000 38 H 2.460157 1.767590 0.000000 39 H 2.944385 4.629325 4.842674 0.000000 40 H 2.690151 4.935152 4.521274 1.788637 0.000000 41 H 6.781158 8.021138 7.800108 5.029938 4.295895 42 H 4.815415 5.476135 5.902873 2.503158 3.069136 43 H 5.013413 7.266795 6.779722 3.502309 2.396154 44 H 5.189254 7.055917 7.137342 2.519578 2.899054 45 H 7.859911 8.931115 8.387527 6.857076 5.699703 46 H 4.271183 6.891980 5.556325 5.307444 3.662352 41 42 43 44 45 41 H 0.000000 42 H 3.484955 0.000000 43 H 3.041384 3.762557 0.000000 44 H 3.872777 2.768616 2.416310 0.000000 45 H 2.404244 5.460932 4.568631 6.091712 0.000000 46 H 6.207219 6.553026 4.000628 5.881318 6.439236 46 46 H 0.000000 Framework group C1[X(C14H20N6O5S)] Deg. of freedom 132 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -1.523533 -1.394992 -1.120475 2 8 0 3.903449 -2.155767 1.670795 3 8 0 2.642634 -4.124562 0.344294 4 8 0 -6.432189 0.940438 1.586489 5 8 0 1.610858 -1.652970 -1.063868 6 8 0 -4.427942 1.666656 0.952022 7 7 0 -6.386483 0.400145 -1.359764 8 7 0 2.984443 4.719954 -0.406232 9 7 0 3.089931 0.090787 -0.504364 10 7 0 3.983207 1.983977 -1.368739 11 7 0 1.497395 3.523565 0.924124 12 7 0 1.437685 1.110343 1.011767 13 6 0 -5.426127 -0.123149 -0.374083 14 6 0 -3.026609 -0.987070 -0.145333 15 6 0 -4.069010 -0.330806 -1.054757 16 6 0 -0.428246 -1.912863 0.262937 17 6 0 2.824734 -1.332487 -0.403100 18 6 0 0.839180 -2.580058 -0.274517 19 6 0 2.677395 -1.850483 1.044798 20 6 0 1.803296 -3.085335 0.824202 21 6 0 -5.341518 0.907218 0.765175 22 6 0 2.488552 3.528536 0.014972 23 6 0 2.417867 1.146342 0.095669 24 6 0 2.997018 2.297139 -0.447687 25 6 0 3.994197 0.676168 -1.376719 26 6 0 1.041952 2.340328 1.359817 27 1 0 4.259157 -1.329272 2.031179 28 1 0 2.082328 -4.887774 0.135004 29 1 0 -7.036464 0.209973 1.373599 30 1 0 -6.517521 -0.282826 -2.103697 31 1 0 -7.300750 0.562971 -0.942216 32 1 0 2.454426 5.549562 -0.181295 33 1 0 3.578598 4.734325 -1.222145 34 1 0 -5.743139 -1.086184 0.078084 35 1 0 -3.424859 -1.907362 0.302517 36 1 0 -2.751505 -0.299465 0.659105 37 1 0 -4.232644 -0.960263 -1.940072 38 1 0 -3.707024 0.639993 -1.404089 39 1 0 -0.971410 -2.633675 0.887416 40 1 0 -0.171636 -1.033988 0.863231 41 1 0 3.669561 -1.841113 -0.882756 42 1 0 0.559306 -3.412299 -0.933698 43 1 0 2.100171 -1.118956 1.620347 44 1 0 1.276435 -3.387353 1.740313 45 1 0 4.639889 0.059786 -1.989749 46 1 0 0.239807 2.391142 2.092874 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2299864 0.1022870 0.0791105 344 basis functions, 528 primitive gaussians, 344 cartesian basis functions 101 alpha electrons 101 beta electrons nuclear repulsion energy 2558.3404425242 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 Big=F 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) 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) SCF Done: E(RPBE+HF-PBE) = -1638.16675498 A.U. after 13 cycles Convg = 0.3944D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 344 NOA= 101 NOB= 101 NVA= 243 NVB= 243 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. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 S Isotropic = 585.9104 Anisotropy = 330.0137 XX= 756.9087 YX= -98.4242 ZX= 59.8974 XY= -119.3892 YY= 515.8498 ZY= 2.6542 XZ= 41.5739 YZ= -4.3575 ZZ= 484.9727 Eigenvalues: 458.5523 493.2593 805.9195 2 O Isotropic = 325.8182 Anisotropy = 46.7313 XX= 317.3072 YX= -6.1645 ZX= -1.5774 XY= 22.7571 YY= 345.3458 ZY= 17.6697 XZ= -0.0580 YZ= 23.5114 ZZ= 314.8016 Eigenvalues: 302.9543 317.5279 356.9724 3 O Isotropic = 294.4602 Anisotropy = 72.0390 XX= 290.6561 YX= 31.2118 ZX= 44.3197 XY= 8.9432 YY= 308.7813 ZY= 13.9995 XZ= 16.9750 YZ= 27.0030 ZZ= 283.9432 Eigenvalues: 256.3804 284.5141 342.4862 4 O Isotropic = 155.2067 Anisotropy = 148.9573 XX= 134.3354 YX= -129.8222 ZX= -79.5503 XY= -84.1719 YY= 116.8240 ZY= -46.2953 XZ= -50.4501 YZ= -40.6304 ZZ= 214.4606 Eigenvalues: -7.9194 219.0279 254.5115 5 O Isotropic = 273.5658 Anisotropy = 61.1059 XX= 272.3648 YX= 30.7816 ZX= 47.2222 XY= 40.1779 YY= 284.1489 ZY= -58.9485 XZ= 38.0781 YZ= -15.1460 ZZ= 264.1835 Eigenvalues: 195.6955 310.6988 314.3030 6 O Isotropic = -74.1037 Anisotropy = 624.3372 XX= -247.0760 YX= -235.4464 ZX= 149.4285 XY= -207.4484 YY= 33.0362 ZY= -198.0453 XZ= 153.8957 YZ= -218.3128 ZZ= -8.2714 Eigenvalues: -373.3899 -191.0424 342.1211 7 N Isotropic = 240.1513 Anisotropy = 42.2307 XX= 248.1125 YX= -26.1206 ZX= -4.3838 XY= -33.1400 YY= 217.7646 ZY= 7.6217 XZ= 6.2173 YZ= 14.7307 ZZ= 254.5768 Eigenvalues: 197.8690 254.2798 268.3051 8 N Isotropic = 201.3411 Anisotropy = 65.7316 XX= 187.3174 YX= 32.8952 ZX= 17.4255 XY= 16.0941 YY= 232.2093 ZY= -17.5917 XZ= 25.2515 YZ= -23.8238 ZZ= 184.4965 Eigenvalues: 151.8526 207.0085 245.1622 9 N Isotropic = 121.7620 Anisotropy = 107.2160 XX= 154.9964 YX= -11.3109 ZX= 40.1658 XY= 13.2628 YY= 66.8350 ZY= -13.4868 XZ= 46.9262 YZ= 1.2002 ZZ= 143.4546 Eigenvalues: 66.0428 106.0039 193.2394 10 N Isotropic = 37.3805 Anisotropy = 349.3512 XX= 78.6474 YX= 63.6943 ZX= 179.2796 XY= 65.1284 YY= -66.4725 ZY= -60.6381 XZ= 181.9844 YZ= -52.6179 ZZ= 99.9665 Eigenvalues: -165.6961 7.5563 270.2812 11 N Isotropic = 42.4193 Anisotropy = 354.7711 XX= 78.1885 YX= -38.2058 ZX= 185.3868 XY= -33.3554 YY= -63.7524 ZY= 33.7019 XZ= 179.8115 YZ= 36.3069 ZZ= 112.8218 Eigenvalues: -127.2966 -24.3790 278.9334 12 N Isotropic = 55.4224 Anisotropy = 354.3500 XX= 87.1394 YX= 39.0952 ZX= 191.5346 XY= 24.3687 YY= -34.8019 ZY= -15.5495 XZ= 189.6256 YZ= -30.5352 ZZ= 113.9297 Eigenvalues: -110.5352 -14.8534 291.6557 13 C Isotropic = 151.2516 Anisotropy = 14.1715 XX= 159.5734 YX= 0.2196 ZX= 2.6920 XY= -6.5397 YY= 144.5717 ZY= -0.8345 XZ= -6.7460 YZ= 4.1522 ZZ= 149.6096 Eigenvalues: 143.6663 149.3891 160.6992 14 C Isotropic = 177.1784 Anisotropy = 34.1458 XX= 194.1399 YX= -14.7083 ZX= -3.9771 XY= -14.8556 YY= 161.3861 ZY= -7.7011 XZ= -4.9166 YZ= -6.3682 ZZ= 176.0093 Eigenvalues: 152.8215 178.7715 199.9423 15 C Isotropic = 175.6539 Anisotropy = 35.3017 XX= 195.0829 YX= -12.1266 ZX= -1.9415 XY= -13.2124 YY= 160.0724 ZY= -1.9497 XZ= -0.0923 YZ= -2.9503 ZZ= 171.8063 Eigenvalues: 155.5388 172.2345 199.1884 16 C Isotropic = 170.3063 Anisotropy = 32.6027 XX= 186.1724 YX= -11.3845 ZX= -6.8772 XY= -18.3407 YY= 153.3444 ZY= -4.6581 XZ= -1.6668 YZ= -8.3629 ZZ= 171.4020 Eigenvalues: 145.3837 173.4937 192.0414 17 C Isotropic = 121.9274 Anisotropy = 40.2219 XX= 129.0913 YX= 17.3726 ZX= 19.4731 XY= 2.0905 YY= 110.2800 ZY= -2.2919 XZ= 21.5604 YZ= -6.9617 ZZ= 126.4108 Eigenvalues: 98.4542 118.5860 148.7420 18 C Isotropic = 126.6886 Anisotropy = 30.5068 XX= 128.3132 YX= 11.9995 ZX= 0.3922 XY= -0.2870 YY= 129.4839 ZY= -19.8982 XZ= -2.8641 YZ= -18.7063 ZZ= 122.2688 Eigenvalues: 105.8814 127.1580 147.0265 19 C Isotropic = 139.0530 Anisotropy = 43.0543 XX= 153.3752 YX= 4.8813 ZX= 18.0527 XY= 14.3545 YY= 126.2138 ZY= -12.4201 XZ= 23.6081 YZ= -16.8069 ZZ= 137.5701 Eigenvalues: 107.1473 142.2559 167.7559 20 C Isotropic = 133.4536 Anisotropy = 25.4212 XX= 138.5113 YX= -16.6458 ZX= 2.2776 XY= -9.4107 YY= 135.6855 ZY= 0.6828 XZ= 6.1832 YZ= 2.2643 ZZ= 126.1640 Eigenvalues: 120.9499 129.0098 150.4011 21 C Isotropic = 55.2237 Anisotropy = 78.2286 XX= 58.6541 YX= 23.1406 ZX= 64.4576 XY= 13.7476 YY= 82.7789 ZY= -34.1723 XZ= 54.8286 YZ= -37.6954 ZZ= 24.2380 Eigenvalues: -34.2118 92.5068 107.3761 22 C Isotropic = 70.4314 Anisotropy = 132.4379 XX= 89.9968 YX= -14.7075 ZX= 64.6779 XY= 8.3542 YY= 21.9634 ZY= -4.9995 XZ= 63.0749 YZ= 14.2804 ZZ= 99.3339 Eigenvalues: 19.2946 33.2762 158.7233 23 C Isotropic = 74.1248 Anisotropy = 114.8863 XX= 91.0911 YX= 27.0456 ZX= 55.2337 XY= 8.1741 YY= 28.2746 ZY= -6.8151 XZ= 51.4173 YZ= -27.3371 ZZ= 103.0088 Eigenvalues: 10.1802 61.4786 150.7157 24 C Isotropic = 98.0344 Anisotropy = 92.5473 XX= 108.6713 YX= 7.2447 ZX= 48.1017 XY= -2.3451 YY= 70.0909 ZY= 2.0732 XZ= 47.0659 YZ= -2.4738 ZZ= 115.3410 Eigenvalues: 63.7198 70.6509 159.7326 25 C Isotropic = 80.5612 Anisotropy = 70.9180 XX= 72.4593 YX= 0.8012 ZX= 51.8860 XY= 13.0305 YY= 96.9637 ZY= -13.1292 XZ= 58.7662 YZ= -6.7658 ZZ= 72.2605 Eigenvalues: 15.2914 98.5523 127.8399 26 C Isotropic = 70.2425 Anisotropy = 120.0996 XX= 67.2848 YX= 4.3700 ZX= 77.0220 XY= -0.8910 YY= 65.4832 ZY= 3.1929 XZ= 77.8818 YZ= -0.7438 ZZ= 77.9596 Eigenvalues: -5.0161 65.4348 150.3089 27 H Isotropic = 32.3040 Anisotropy = 17.5561 XX= 30.7205 YX= 4.2778 ZX= 7.4474 XY= 5.8256 YY= 36.7140 ZY= 5.4026 XZ= 8.3641 YZ= 3.1195 ZZ= 29.4777 Eigenvalues: 22.1613 30.7427 44.0081 28 H Isotropic = 32.3129 Anisotropy = 18.6446 XX= 30.3280 YX= 4.1848 ZX= 0.6765 XY= 3.7789 YY= 42.4331 ZY= 4.4188 XZ= 2.0465 YZ= 4.7729 ZZ= 24.1777 Eigenvalues: 23.0604 29.1357 44.7426 29 H Isotropic = 26.6964 Anisotropy = 7.8492 XX= 29.7222 YX= 0.4618 ZX= -3.9494 XY= 4.0300 YY= 24.8412 ZY= -0.6020 XZ= -2.1492 YZ= 0.3210 ZZ= 25.5258 Eigenvalues: 23.1807 24.9793 31.9292 30 H Isotropic = 32.0566 Anisotropy = 14.1150 XX= 31.1993 YX= -0.3607 ZX= 4.4043 XY= -0.3809 YY= 28.6329 ZY= 5.9492 XZ= 3.8955 YZ= 7.6551 ZZ= 36.3375 Eigenvalues: 23.8007 30.9024 41.4666 31 H Isotropic = 32.1279 Anisotropy = 15.4230 XX= 40.8306 YX= -4.4403 ZX= -2.5175 XY= -4.6508 YY= 25.1776 ZY= 2.3096 XZ= -0.6994 YZ= 1.5677 ZZ= 30.3755 Eigenvalues: 23.6291 30.3447 42.4099 32 H Isotropic = 27.6410 Anisotropy = 15.0478 XX= 23.9364 YX= -3.8482 ZX= -1.9579 XY= -4.7522 YY= 36.0882 ZY= 2.5182 XZ= -1.7236 YZ= 0.0524 ZZ= 22.8985 Eigenvalues: 21.2692 23.9810 37.6729 33 H Isotropic = 26.9312 Anisotropy = 13.4848 XX= 25.3238 YX= 1.2019 ZX= -7.9856 XY= 1.5323 YY= 27.6883 ZY= -2.2643 XZ= -8.8705 YZ= -2.3652 ZZ= 27.7815 Eigenvalues: 18.0106 26.8620 35.9211 34 H Isotropic = 29.1463 Anisotropy = 4.8468 XX= 30.6306 YX= 0.1779 ZX= -1.3257 XY= 0.8317 YY= 30.2112 ZY= -3.0388 XZ= -0.3850 YZ= -3.0494 ZZ= 26.5970 Eigenvalues: 24.8213 30.2400 32.3775 35 H Isotropic = 30.2987 Anisotropy = 7.8641 XX= 33.2988 YX= 0.4070 ZX= -3.1884 XY= 0.1133 YY= 31.0154 ZY= -3.7728 XZ= -2.9504 YZ= -4.7656 ZZ= 26.5818 Eigenvalues: 23.3454 32.0092 35.5414 36 H Isotropic = 29.4348 Anisotropy = 7.9010 XX= 32.3035 YX= -2.5684 ZX= -0.2041 XY= -3.4299 YY= 27.1122 ZY= 5.0245 XZ= 2.1170 YZ= 6.5015 ZZ= 28.8886 Eigenvalues: 21.3906 32.2117 34.7021 37 H Isotropic = 31.0031 Anisotropy = 7.4056 XX= 32.9689 YX= -1.4423 ZX= 2.2721 XY= -2.3707 YY= 27.1430 ZY= 3.6404 XZ= 2.8344 YZ= 4.7064 ZZ= 32.8976 Eigenvalues: 24.0105 33.0587 35.9402 38 H Isotropic = 29.5509 Anisotropy = 5.9271 XX= 30.7172 YX= 0.8097 ZX= -0.2341 XY= 0.5034 YY= 31.5194 ZY= -3.1217 XZ= -0.5802 YZ= -3.8545 ZZ= 26.4161 Eigenvalues: 24.6453 30.5052 33.5023 39 H Isotropic = 30.2057 Anisotropy = 7.2989 XX= 33.1865 YX= 0.7713 ZX= -1.3727 XY= -0.4506 YY= 28.1451 ZY= -5.1674 XZ= -1.3716 YZ= -6.1048 ZZ= 29.2856 Eigenvalues: 22.9868 32.5587 35.0717 40 H Isotropic = 28.1566 Anisotropy = 7.8389 XX= 30.7764 YX= 1.0421 ZX= 1.8838 XY= 0.3802 YY= 28.1813 ZY= 3.4893 XZ= 3.0534 YZ= 5.6896 ZZ= 25.5120 Eigenvalues: 21.7874 29.2998 33.3825 41 H Isotropic = 26.0445 Anisotropy = 6.5904 XX= 28.2630 YX= -0.9109 ZX= -4.1959 XY= -0.1359 YY= 27.4377 ZY= 0.7859 XZ= -3.8425 YZ= -0.1409 ZZ= 22.4327 Eigenvalues: 20.3824 27.3129 30.4381 42 H Isotropic = 28.1804 Anisotropy = 6.8553 XX= 29.0321 YX= 1.2459 ZX= 1.0906 XY= 1.0613 YY= 31.2763 ZY= 3.1902 XZ= 0.5772 YZ= 2.3917 ZZ= 24.2327 Eigenvalues: 23.2311 28.5594 32.7506 43 H Isotropic = 25.7847 Anisotropy = 7.0837 XX= 25.2597 YX= -4.7431 ZX= -1.2528 XY= -2.2949 YY= 27.9126 ZY= 1.6435 XZ= -0.8240 YZ= -0.6389 ZZ= 24.1818 Eigenvalues: 22.6027 24.2443 30.5072 44 H Isotropic = 28.0313 Anisotropy = 5.8851 XX= 27.9384 YX= -0.6216 ZX= -4.0265 XY= -1.7160 YY= 27.5669 ZY= -1.7675 XZ= -2.8569 YZ= -2.8332 ZZ= 28.5887 Eigenvalues: 23.3816 28.7577 31.9547 45 H Isotropic = 24.4982 Anisotropy = 5.9354 XX= 25.0435 YX= 0.8791 ZX= -4.1312 XY= -0.8910 YY= 24.6003 ZY= 0.8208 XZ= -3.7929 YZ= -1.0515 ZZ= 23.8509 Eigenvalues: 20.4385 24.6010 28.4551 46 H Isotropic = 23.0657 Anisotropy = 5.5701 XX= 22.6972 YX= 0.1628 ZX= -4.2888 XY= -0.2170 YY= 25.2987 ZY= 1.3181 XZ= -4.1145 YZ= 1.3499 ZZ= 21.2013 Eigenvalues: 17.5497 24.8684 26.7791 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.51618 -19.16740 -19.13207 -19.11598 -19.11509 Alpha occ. eigenvalues -- -19.11329 -14.39762 -14.34168 -14.32509 -14.32193 Alpha occ. eigenvalues -- -14.31709 -14.31251 -10.31307 -10.27768 -10.27038 Alpha occ. eigenvalues -- -10.25659 -10.25376 -10.24375 -10.24321 -10.24160 Alpha occ. eigenvalues -- -10.23679 -10.23679 -10.21143 -10.20328 -10.20314 Alpha occ. eigenvalues -- -10.18680 -7.97257 -5.90654 -5.90237 -5.89427 Alpha occ. eigenvalues -- -1.14491 -1.10834 -1.07923 -1.06605 -1.06161 Alpha occ. eigenvalues -- -1.04870 -1.02551 -0.97385 -0.93850 -0.93594 Alpha occ. eigenvalues -- -0.90022 -0.84256 -0.81771 -0.80349 -0.79520 Alpha occ. eigenvalues -- -0.76295 -0.72394 -0.69405 -0.68125 -0.67258 Alpha occ. eigenvalues -- -0.64340 -0.62599 -0.62041 -0.61711 -0.60334 Alpha occ. eigenvalues -- -0.59094 -0.56723 -0.56210 -0.55039 -0.53460 Alpha occ. eigenvalues -- -0.53098 -0.51979 -0.51252 -0.49962 -0.49815 Alpha occ. eigenvalues -- -0.48655 -0.48256 -0.46966 -0.46566 -0.45963 Alpha occ. eigenvalues -- -0.45820 -0.45030 -0.44401 -0.43778 -0.43564 Alpha occ. eigenvalues -- -0.43094 -0.42374 -0.41377 -0.40691 -0.38679 Alpha occ. eigenvalues -- -0.37815 -0.37330 -0.36528 -0.36298 -0.36026 Alpha occ. eigenvalues -- -0.34465 -0.33222 -0.32305 -0.31654 -0.31217 Alpha occ. eigenvalues -- -0.30286 -0.28954 -0.28637 -0.28368 -0.28086 Alpha occ. eigenvalues -- -0.27031 -0.26286 -0.24988 -0.24928 -0.22839 Alpha occ. eigenvalues -- -0.22080 Alpha virt. eigenvalues -- -0.01234 0.01117 0.01351 0.04625 0.05171 Alpha virt. eigenvalues -- 0.07109 0.08661 0.09043 0.11191 0.12584 Alpha virt. eigenvalues -- 0.12842 0.13458 0.14033 0.14249 0.14802 Alpha virt. eigenvalues -- 0.15880 0.16579 0.17084 0.17313 0.17568 Alpha virt. eigenvalues -- 0.17924 0.18361 0.19165 0.19674 0.20138 Alpha virt. eigenvalues -- 0.20388 0.20918 0.21168 0.22339 0.22786 Alpha virt. eigenvalues -- 0.23607 0.24339 0.24877 0.25480 0.26662 Alpha virt. eigenvalues -- 0.27417 0.28042 0.28640 0.29781 0.30591 Alpha virt. eigenvalues -- 0.31572 0.31865 0.32677 0.34843 0.36332 Alpha virt. eigenvalues -- 0.37897 0.39258 0.40869 0.42317 0.43031 Alpha virt. eigenvalues -- 0.46246 0.52035 0.55016 0.55471 0.56436 Alpha virt. eigenvalues -- 0.57166 0.58968 0.63793 0.64639 0.66618 Alpha virt. eigenvalues -- 0.66980 0.67650 0.68551 0.68934 0.70911 Alpha virt. eigenvalues -- 0.72134 0.72809 0.73702 0.74661 0.75546 Alpha virt. eigenvalues -- 0.76077 0.76139 0.76442 0.77318 0.78240 Alpha virt. eigenvalues -- 0.78526 0.79896 0.80481 0.81480 0.81784 Alpha virt. eigenvalues -- 0.82681 0.82838 0.83847 0.85850 0.86093 Alpha virt. eigenvalues -- 0.87822 0.88864 0.89186 0.89986 0.90712 Alpha virt. eigenvalues -- 0.92182 0.93773 0.94502 0.95057 0.95603 Alpha virt. eigenvalues -- 0.96442 0.98346 0.98961 0.99741 1.00536 Alpha virt. eigenvalues -- 1.01835 1.02616 1.02732 1.03859 1.04778 Alpha virt. eigenvalues -- 1.05123 1.05704 1.06577 1.08324 1.08853 Alpha virt. eigenvalues -- 1.09123 1.10789 1.11830 1.12562 1.12659 Alpha virt. eigenvalues -- 1.13756 1.14132 1.15024 1.15763 1.16692 Alpha virt. eigenvalues -- 1.18065 1.20496 1.21823 1.22438 1.23544 Alpha virt. eigenvalues -- 1.25426 1.26208 1.26778 1.28471 1.29987 Alpha virt. eigenvalues -- 1.31444 1.32851 1.34109 1.36249 1.39752 Alpha virt. eigenvalues -- 1.40391 1.42267 1.44429 1.45592 1.46373 Alpha virt. eigenvalues -- 1.47371 1.48233 1.54706 1.55615 1.55927 Alpha virt. eigenvalues -- 1.56845 1.59432 1.61079 1.63688 1.64003 Alpha virt. eigenvalues -- 1.64420 1.65593 1.66647 1.68069 1.70268 Alpha virt. eigenvalues -- 1.71190 1.73166 1.75076 1.77163 1.82915 Alpha virt. eigenvalues -- 1.83419 1.86418 1.87241 1.94169 1.94786 Alpha virt. eigenvalues -- 1.97149 1.98581 1.99699 2.00205 2.01049 Alpha virt. eigenvalues -- 2.02334 2.04824 2.05576 2.08864 2.09883 Alpha virt. eigenvalues -- 2.10188 2.10546 2.11353 2.12736 2.14771 Alpha virt. eigenvalues -- 2.16840 2.17811 2.18958 2.19313 2.20616 Alpha virt. eigenvalues -- 2.20846 2.21532 2.23655 2.24251 2.24937 Alpha virt. eigenvalues -- 2.26701 2.27782 2.29004 2.32641 2.36887 Alpha virt. eigenvalues -- 2.37629 2.38911 2.40183 2.40816 2.42443 Alpha virt. eigenvalues -- 2.43044 2.45328 2.46288 2.47162 2.49938 Alpha virt. eigenvalues -- 2.50411 2.52007 2.56894 2.58109 2.59173 Alpha virt. eigenvalues -- 2.60457 2.60874 2.61458 2.63560 2.64046 Alpha virt. eigenvalues -- 2.65059 2.66887 2.68545 2.70045 2.72845 Alpha virt. eigenvalues -- 2.74468 2.74513 2.75681 2.77210 2.78863 Alpha virt. eigenvalues -- 2.81584 2.82853 2.84480 2.87411 2.88535 Alpha virt. eigenvalues -- 2.90069 2.92307 2.92775 2.96354 3.01687 Alpha virt. eigenvalues -- 3.16671 3.19770 3.24449 3.30726 3.40113 Alpha virt. eigenvalues -- 3.42005 3.55617 3.62659 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 S 0.206439 2 O -0.463504 3 O -0.458087 4 O -0.462914 5 O -0.506993 6 O -0.466550 7 N -0.465477 8 N -0.609733 9 N -0.846470 10 N -0.608787 11 N -0.639334 12 N -0.646146 13 C -0.219675 14 C -0.490653 15 C -0.273822 16 C -0.474687 17 C 0.351420 18 C 0.047038 19 C 0.032372 20 C 0.035043 21 C 0.733144 22 C 0.617665 23 C 0.705147 24 C 0.138844 25 C 0.407253 26 C 0.293572 27 H 0.261285 28 H 0.256533 29 H 0.272855 30 H 0.202475 31 H 0.182131 32 H 0.251040 33 H 0.254422 34 H 0.138640 35 H 0.160497 36 H 0.206363 37 H 0.164860 38 H 0.216237 39 H 0.163740 40 H 0.215497 41 H 0.199943 42 H 0.182898 43 H 0.206783 44 H 0.156781 45 H 0.188258 46 H 0.183661 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 S 0.206439 2 O -0.202220 3 O -0.201555 4 O -0.190059 5 O -0.506993 6 O -0.466550 7 N -0.080872 8 N -0.104271 9 N -0.846470 10 N -0.608787 11 N -0.639334 12 N -0.646146 13 C -0.081035 14 C -0.123793 15 C 0.107275 16 C -0.095450 17 C 0.551363 18 C 0.229935 19 C 0.239154 20 C 0.191824 21 C 0.733144 22 C 0.617665 23 C 0.705147 24 C 0.138844 25 C 0.595511 26 C 0.477234 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 13241.4555 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7085 Y= -3.8142 Z= 0.0261 Tot= 5.3200 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C14H20N6O5S1\MILO\23-Dec-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\S_Adenosyl_L_homo cysteine_3323\\0,1\S,0,1.5200858679,-0.9882215967,-1.4951174315\O,0,1. 3877828164,0.1143216126,4.5537663766\O,0,3.5283989496,-0.9105618366,3. 2917085282\O,0,-2.6972009855,-4.2077212779,-4.4491132722\O,0,2.1954511 694,0.6764173527,1.0869405691\O,0,-2.592497594,-2.2554716521,-3.388592 6022\N,0,-0.5578527864,-2.7175137521,-5.9245385062\N,0,-3.0696184001,4 .575651366,0.9953601601\N,0,0.7123798213,2.1642017496,2.1491964651\N,0 ,-0.1629069842,4.2399716018,1.9161562176\N,0,-3.1162732915,2.254334807 2,0.8476570698\N,0,-1.2430834158,0.8470462867,1.4355235411\C,0,-0.5534 968954,-3.0285577102,-4.4854699024\C,0,0.3904810138,-2.2293987794,-2.2 434567294\C,0,0.2224969186,-1.9393023694,-3.7374307978\C,0,1.312296251 9,-1.4545532991,0.2715262884\C,0,1.7517771263,1.1696398919,2.341015213 6\C,0,2.3594905594,-0.7547845414,1.1399057601\C,0,1.3081405637,-0.0645 404298,3.1573620902\C,0,2.2848217618,-1.1212509169,2.6406176649\C,0,-2 .0224595889,-3.0954687137,-4.0333706535\C,0,-2.4373846441,3.3815114777 ,1.1261516355\C,0,-0.5868025045,1.9888996426,1.69389421\C,0,-1.1027272 8,3.2826103124,1.5709385519\C,0,0.8911680895,3.5358726967,2.2382113295 \C,0,-2.492480227,1.0797574601,1.0166451276\H,0,0.5747098334,0.5599900 376,4.8362373041\H,0,4.1709093911,-1.5318951533,2.9157270184\H,0,-2.08 58821552,-4.834799816,-4.8699583289\H,0,0.3973809105,-2.723847504,-6.2 774481815\H,0,-1.0753455904,-3.4143009098,-6.4569213323\H,0,-3.9487394 381,4.5840629594,0.4985307812\H,0,-2.5155340711,5.4193112161,1.0084597 521\H,0,-0.0934722187,-4.0112859693,-4.2509276849\H,0,0.8057590812,-3. 233849056,-2.0861871619\H,0,-0.5803167245,-2.1721006305,-1.7435851854\ H,0,1.2111852563,-1.8510921181,-4.2080578173\H,0,-0.2958623222,-0.9873 242426,-3.8808173694\H,0,1.4427206428,-2.5403927787,0.3638023921\H,0,0 .3030455058,-1.1816203705,0.5964002776\H,0,2.5710097229,1.6736153771,2 .8676735705\H,0,3.3616226609,-0.9807095345,0.752396112\H,0,0.297834601 9,-0.3467935475,2.8424166647\H,0,1.9141545436,-2.1425635452,2.80670083 85\H,0,1.8417975497,3.9436645993,2.5586206541\H,0,-3.0842673861,0.1991 502018,0.7764164395\\Version=IA64L-G03RevC.02\State=1-A\HF=-1638.16675 5\RMSD=3.944e-09\Dipole=0.9628913,-1.6832107,-0.7877047\PG=C01 [X(C14H 20N6O5S1)]\\@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 2 minutes 43.7 seconds. File lengths (MBytes): RWF= 80 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sat Dec 23 13:39:07 2006.