Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28407.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 28408. 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 22-Oct-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_methionine_3321 ---------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.5595 4.5267 0.5655 C -2.3032 -5.2303 -1.5112 C -3.0574 -0.8652 -1.8594 C 1.6578 2.3169 3.0151 C 1.9053 1.9642 1.5324 C 0.8957 2.1804 -1.313 C -3.741 -2.8841 -1.6908 C -4.4117 -4.1185 -1.5924 C -2.3451 -2.8823 -1.6778 C 0.8537 0.6429 -1.4736 C 1.1442 0.1281 -2.9038 C 0.039 -0.9211 -3.1503 C -0.5713 -1.1474 -1.7526 C 2.7019 1.7175 3.9996 C 2.5223 2.0812 5.3947 N -5.7174 -4.2102 -1.5708 N 2.7336 0.2508 3.871 N -3.6637 -5.252 -1.5127 N -1.6461 -4.0424 -1.5889 N -4.1693 -1.6203 -1.8076 N -1.9311 -1.6064 -1.7644 O 2.4667 -0.4049 -2.9913 O 0.5141 -2.1303 -3.7385 O 3.3364 1.7229 6.2373 O 1.5828 2.7547 5.7977 O -0.4391 0.134 -1.1286 S 0.74 2.7422 0.3945 H -0.2262 4.8841 -0.0994 H 1.5044 5.0002 0.2991 H 0.3022 4.785 1.5922 H -1.7758 -6.1006 -1.4497 H -3.0826 0.1529 -1.9548 H 0.6546 1.9773 3.2903 H 1.6805 3.4048 3.1174 H 2.9066 2.2737 1.2273 H 1.8278 0.8838 1.4102 H 1.8509 2.5611 -1.6788 H 0.0964 2.6393 -1.8981 H 1.5799 0.1934 -0.7894 H 1.0721 0.9234 -3.6512 H -0.7155 -0.4978 -3.8206 H 0.0438 -1.8594 -1.1865 H 3.687 2.0831 3.6947 H -6.1247 -5.052 -1.5893 H -6.2453 -3.4402 -1.531 H 3.4534 -0.1091 4.5011 H 1.8333 -0.1132 4.1894 H 3.0585 0.3298 -2.7226 H -0.2726 -2.7094 -3.8139 H 3.2345 1.9429 7.0838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,27) 1.8017 estimate D2E/DX2 ! ! R2 R(1,28) 1.0896 estimate D2E/DX2 ! ! R3 R(1,29) 1.09 estimate D2E/DX2 ! ! R4 R(1,30) 1.0895 estimate D2E/DX2 ! ! R5 R(2,18) 1.3607 estimate D2E/DX2 ! ! R6 R(2,19) 1.3598 estimate D2E/DX2 ! ! R7 R(2,31) 1.0195 estimate D2E/DX2 ! ! R8 R(3,20) 1.3451 estimate D2E/DX2 ! ! R9 R(3,21) 1.3516 estimate D2E/DX2 ! ! R10 R(3,32) 1.0229 estimate D2E/DX2 ! ! R11 R(4,5) 1.544 estimate D2E/DX2 ! ! R12 R(4,14) 1.5552 estimate D2E/DX2 ! ! R13 R(4,33) 1.0943 estimate D2E/DX2 ! ! R14 R(4,34) 1.0929 estimate D2E/DX2 ! ! R15 R(5,27) 1.805 estimate D2E/DX2 ! ! R16 R(5,35) 1.0915 estimate D2E/DX2 ! ! R17 R(5,36) 1.09 estimate D2E/DX2 ! ! R18 R(6,10) 1.5464 estimate D2E/DX2 ! ! R19 R(6,27) 1.8043 estimate D2E/DX2 ! ! R20 R(6,37) 1.0914 estimate D2E/DX2 ! ! R21 R(6,38) 1.0917 estimate D2E/DX2 ! ! R22 R(7,8) 1.4083 estimate D2E/DX2 ! ! R23 R(7,9) 1.396 estimate D2E/DX2 ! ! R24 R(7,20) 1.3395 estimate D2E/DX2 ! ! R25 R(8,16) 1.3091 estimate D2E/DX2 ! ! R26 R(8,18) 1.3604 estimate D2E/DX2 ! ! R27 R(9,19) 1.3573 estimate D2E/DX2 ! ! R28 R(9,21) 1.3442 estimate D2E/DX2 ! ! R29 R(10,11) 1.5475 estimate D2E/DX2 ! ! R30 R(10,26) 1.4316 estimate D2E/DX2 ! ! R31 R(10,39) 1.0943 estimate D2E/DX2 ! ! R32 R(11,12) 1.5437 estimate D2E/DX2 ! ! R33 R(11,22) 1.4285 estimate D2E/DX2 ! ! R34 R(11,40) 1.0938 estimate D2E/DX2 ! ! R35 R(12,13) 1.5418 estimate D2E/DX2 ! ! R36 R(12,23) 1.4261 estimate D2E/DX2 ! ! R37 R(12,41) 1.0944 estimate D2E/DX2 ! ! R38 R(13,21) 1.4352 estimate D2E/DX2 ! ! R39 R(13,26) 1.4314 estimate D2E/DX2 ! ! R40 R(13,42) 1.0981 estimate D2E/DX2 ! ! R41 R(14,15) 1.4529 estimate D2E/DX2 ! ! R42 R(14,17) 1.4727 estimate D2E/DX2 ! ! R43 R(14,43) 1.0941 estimate D2E/DX2 ! ! R44 R(15,24) 1.2252 estimate D2E/DX2 ! ! R45 R(15,25) 1.2242 estimate D2E/DX2 ! ! R46 R(16,44) 0.9353 estimate D2E/DX2 ! ! R47 R(16,45) 0.9344 estimate D2E/DX2 ! ! R48 R(17,46) 1.0221 estimate D2E/DX2 ! ! R49 R(17,47) 1.022 estimate D2E/DX2 ! ! R50 R(22,48) 0.9809 estimate D2E/DX2 ! ! R51 R(23,49) 0.9798 estimate D2E/DX2 ! ! R52 R(24,50) 0.8805 estimate D2E/DX2 ! ! A1 A(27,1,28) 109.8286 estimate D2E/DX2 ! ! A2 A(27,1,29) 108.6762 estimate D2E/DX2 ! ! A3 A(27,1,30) 110.3593 estimate D2E/DX2 ! ! A4 A(28,1,29) 109.4809 estimate D2E/DX2 ! ! A5 A(28,1,30) 109.0866 estimate D2E/DX2 ! ! A6 A(29,1,30) 109.394 estimate D2E/DX2 ! ! A7 A(18,2,19) 119.8055 estimate D2E/DX2 ! ! A8 A(18,2,31) 120.2454 estimate D2E/DX2 ! ! A9 A(19,2,31) 119.9489 estimate D2E/DX2 ! ! A10 A(20,3,21) 112.2272 estimate D2E/DX2 ! ! A11 A(20,3,32) 122.8196 estimate D2E/DX2 ! ! A12 A(21,3,32) 124.9523 estimate D2E/DX2 ! ! A13 A(5,4,14) 114.3452 estimate D2E/DX2 ! ! A14 A(5,4,33) 108.5153 estimate D2E/DX2 ! ! A15 A(5,4,34) 108.2961 estimate D2E/DX2 ! ! A16 A(14,4,33) 109.6737 estimate D2E/DX2 ! ! A17 A(14,4,34) 108.0859 estimate D2E/DX2 ! ! A18 A(33,4,34) 107.7226 estimate D2E/DX2 ! ! A19 A(4,5,27) 113.7927 estimate D2E/DX2 ! ! A20 A(4,5,35) 110.5289 estimate D2E/DX2 ! ! A21 A(4,5,36) 108.8239 estimate D2E/DX2 ! ! A22 A(27,5,35) 107.0854 estimate D2E/DX2 ! ! A23 A(27,5,36) 108.0976 estimate D2E/DX2 ! ! A24 A(35,5,36) 108.3558 estimate D2E/DX2 ! ! A25 A(10,6,27) 113.9231 estimate D2E/DX2 ! ! A26 A(10,6,37) 109.6191 estimate D2E/DX2 ! ! A27 A(10,6,38) 110.0219 estimate D2E/DX2 ! ! A28 A(27,6,37) 106.5052 estimate D2E/DX2 ! ! A29 A(27,6,38) 108.2484 estimate D2E/DX2 ! ! A30 A(37,6,38) 108.3326 estimate D2E/DX2 ! ! A31 A(8,7,9) 118.4709 estimate D2E/DX2 ! ! A32 A(8,7,20) 132.9063 estimate D2E/DX2 ! ! A33 A(9,7,20) 108.6222 estimate D2E/DX2 ! ! A34 A(7,8,16) 122.5184 estimate D2E/DX2 ! ! A35 A(7,8,18) 118.2009 estimate D2E/DX2 ! ! A36 A(16,8,18) 119.2803 estimate D2E/DX2 ! ! A37 A(7,9,19) 120.9619 estimate D2E/DX2 ! ! A38 A(7,9,21) 107.9752 estimate D2E/DX2 ! ! A39 A(19,9,21) 131.0629 estimate D2E/DX2 ! ! A40 A(6,10,11) 114.9365 estimate D2E/DX2 ! ! A41 A(6,10,26) 110.6669 estimate D2E/DX2 ! ! A42 A(6,10,39) 108.9915 estimate D2E/DX2 ! ! A43 A(11,10,26) 105.9019 estimate D2E/DX2 ! ! A44 A(11,10,39) 108.4579 estimate D2E/DX2 ! ! A45 A(26,10,39) 107.6132 estimate D2E/DX2 ! ! A46 A(10,11,12) 103.8436 estimate D2E/DX2 ! ! A47 A(10,11,22) 110.7631 estimate D2E/DX2 ! ! A48 A(10,11,40) 112.1642 estimate D2E/DX2 ! ! A49 A(12,11,22) 113.5421 estimate D2E/DX2 ! ! A50 A(12,11,40) 109.7484 estimate D2E/DX2 ! ! A51 A(22,11,40) 106.8859 estimate D2E/DX2 ! ! A52 A(11,12,13) 103.7916 estimate D2E/DX2 ! ! A53 A(11,12,23) 113.8051 estimate D2E/DX2 ! ! A54 A(11,12,41) 109.1772 estimate D2E/DX2 ! ! A55 A(13,12,23) 112.4146 estimate D2E/DX2 ! ! A56 A(13,12,41) 109.822 estimate D2E/DX2 ! ! A57 A(23,12,41) 107.7584 estimate D2E/DX2 ! ! A58 A(12,13,21) 114.4886 estimate D2E/DX2 ! ! A59 A(12,13,26) 103.1346 estimate D2E/DX2 ! ! A60 A(12,13,42) 109.9249 estimate D2E/DX2 ! ! A61 A(21,13,26) 112.1721 estimate D2E/DX2 ! ! A62 A(21,13,42) 109.1229 estimate D2E/DX2 ! ! A63 A(26,13,42) 107.6973 estimate D2E/DX2 ! ! A64 A(4,14,15) 115.3654 estimate D2E/DX2 ! ! A65 A(4,14,17) 110.0613 estimate D2E/DX2 ! ! A66 A(4,14,43) 107.414 estimate D2E/DX2 ! ! A67 A(15,14,17) 109.623 estimate D2E/DX2 ! ! A68 A(15,14,43) 107.1724 estimate D2E/DX2 ! ! A69 A(17,14,43) 106.8032 estimate D2E/DX2 ! ! A70 A(14,15,24) 120.3334 estimate D2E/DX2 ! ! A71 A(14,15,25) 123.2774 estimate D2E/DX2 ! ! A72 A(24,15,25) 116.3868 estimate D2E/DX2 ! ! A73 A(8,16,44) 119.8046 estimate D2E/DX2 ! ! A74 A(8,16,45) 120.4282 estimate D2E/DX2 ! ! A75 A(44,16,45) 119.7658 estimate D2E/DX2 ! ! A76 A(14,17,46) 108.181 estimate D2E/DX2 ! ! A77 A(14,17,47) 107.9727 estimate D2E/DX2 ! ! A78 A(46,17,47) 107.6329 estimate D2E/DX2 ! ! A79 A(2,18,8) 122.4488 estimate D2E/DX2 ! ! A80 A(2,19,9) 120.1027 estimate D2E/DX2 ! ! A81 A(3,20,7) 105.5869 estimate D2E/DX2 ! ! A82 A(3,21,9) 105.5688 estimate D2E/DX2 ! ! A83 A(3,21,13) 127.9295 estimate D2E/DX2 ! ! A84 A(9,21,13) 126.5015 estimate D2E/DX2 ! ! A85 A(11,22,48) 105.2061 estimate D2E/DX2 ! ! A86 A(12,23,49) 105.3907 estimate D2E/DX2 ! ! A87 A(15,24,50) 120.7425 estimate D2E/DX2 ! ! A88 A(10,26,13) 107.2527 estimate D2E/DX2 ! ! A89 A(1,27,5) 115.5784 estimate D2E/DX2 ! ! A90 A(1,27,6) 114.0074 estimate D2E/DX2 ! ! A91 A(5,27,6) 113.9965 estimate D2E/DX2 ! ! D1 D(28,1,27,5) -174.9233 estimate D2E/DX2 ! ! D2 D(28,1,27,6) 50.1056 estimate D2E/DX2 ! ! D3 D(29,1,27,5) 65.3344 estimate D2E/DX2 ! ! D4 D(29,1,27,6) -69.6368 estimate D2E/DX2 ! ! D5 D(30,1,27,5) -54.62 estimate D2E/DX2 ! ! D6 D(30,1,27,6) 170.4089 estimate D2E/DX2 ! ! D7 D(19,2,18,8) 0.1286 estimate D2E/DX2 ! ! D8 D(31,2,18,8) 179.9734 estimate D2E/DX2 ! ! D9 D(18,2,19,9) -0.4925 estimate D2E/DX2 ! ! D10 D(31,2,19,9) 179.6622 estimate D2E/DX2 ! ! D11 D(21,3,20,7) -0.6838 estimate D2E/DX2 ! ! D12 D(32,3,20,7) 179.634 estimate D2E/DX2 ! ! D13 D(20,3,21,9) 1.325 estimate D2E/DX2 ! ! D14 D(20,3,21,13) -178.5056 estimate D2E/DX2 ! ! D15 D(32,3,21,9) -179.0008 estimate D2E/DX2 ! ! D16 D(32,3,21,13) 1.1686 estimate D2E/DX2 ! ! D17 D(14,4,5,27) -176.7644 estimate D2E/DX2 ! ! D18 D(14,4,5,35) -56.2365 estimate D2E/DX2 ! ! D19 D(14,4,5,36) 62.6401 estimate D2E/DX2 ! ! D20 D(33,4,5,27) 60.4688 estimate D2E/DX2 ! ! D21 D(33,4,5,35) -179.0033 estimate D2E/DX2 ! ! D22 D(33,4,5,36) -60.1267 estimate D2E/DX2 ! ! D23 D(34,4,5,27) -56.2011 estimate D2E/DX2 ! ! D24 D(34,4,5,35) 64.3268 estimate D2E/DX2 ! ! D25 D(34,4,5,36) -176.7966 estimate D2E/DX2 ! ! D26 D(5,4,14,15) 177.5476 estimate D2E/DX2 ! ! D27 D(5,4,14,17) -57.7859 estimate D2E/DX2 ! ! D28 D(5,4,14,43) 58.1319 estimate D2E/DX2 ! ! D29 D(33,4,14,15) -60.3162 estimate D2E/DX2 ! ! D30 D(33,4,14,17) 64.3502 estimate D2E/DX2 ! ! D31 D(33,4,14,43) -179.732 estimate D2E/DX2 ! ! D32 D(34,4,14,15) 56.8676 estimate D2E/DX2 ! ! D33 D(34,4,14,17) -178.4659 estimate D2E/DX2 ! ! D34 D(34,4,14,43) -62.5482 estimate D2E/DX2 ! ! D35 D(4,5,27,1) 52.045 estimate D2E/DX2 ! ! D36 D(4,5,27,6) -172.979 estimate D2E/DX2 ! ! D37 D(35,5,27,1) -70.3982 estimate D2E/DX2 ! ! D38 D(35,5,27,6) 64.5779 estimate D2E/DX2 ! ! D39 D(36,5,27,1) 173.0472 estimate D2E/DX2 ! ! D40 D(36,5,27,6) -51.9768 estimate D2E/DX2 ! ! D41 D(27,6,10,11) -173.4203 estimate D2E/DX2 ! ! D42 D(27,6,10,26) 66.6903 estimate D2E/DX2 ! ! D43 D(27,6,10,39) -51.4635 estimate D2E/DX2 ! ! D44 D(37,6,10,11) -54.205 estimate D2E/DX2 ! ! D45 D(37,6,10,26) -174.0945 estimate D2E/DX2 ! ! D46 D(37,6,10,39) 67.7518 estimate D2E/DX2 ! ! D47 D(38,6,10,11) 64.8266 estimate D2E/DX2 ! ! D48 D(38,6,10,26) -55.0629 estimate D2E/DX2 ! ! D49 D(38,6,10,39) -173.2166 estimate D2E/DX2 ! ! D50 D(10,6,27,1) -171.9864 estimate D2E/DX2 ! ! D51 D(10,6,27,5) 52.3203 estimate D2E/DX2 ! ! D52 D(37,6,27,1) 67.0456 estimate D2E/DX2 ! ! D53 D(37,6,27,5) -68.6477 estimate D2E/DX2 ! ! D54 D(38,6,27,1) -49.2576 estimate D2E/DX2 ! ! D55 D(38,6,27,5) 175.0491 estimate D2E/DX2 ! ! D56 D(9,7,8,16) 178.6488 estimate D2E/DX2 ! ! D57 D(9,7,8,18) -1.1194 estimate D2E/DX2 ! ! D58 D(20,7,8,16) -1.6741 estimate D2E/DX2 ! ! D59 D(20,7,8,18) 178.5576 estimate D2E/DX2 ! ! D60 D(8,7,9,19) 0.7898 estimate D2E/DX2 ! ! D61 D(8,7,9,21) -179.2079 estimate D2E/DX2 ! ! D62 D(20,7,9,19) -178.9605 estimate D2E/DX2 ! ! D63 D(20,7,9,21) 1.0417 estimate D2E/DX2 ! ! D64 D(8,7,20,3) -179.9246 estimate D2E/DX2 ! ! D65 D(9,7,20,3) -0.2242 estimate D2E/DX2 ! ! D66 D(7,8,16,44) 174.0027 estimate D2E/DX2 ! ! D67 D(7,8,16,45) -6.4251 estimate D2E/DX2 ! ! D68 D(18,8,16,44) -6.2315 estimate D2E/DX2 ! ! D69 D(18,8,16,45) 173.3408 estimate D2E/DX2 ! ! D70 D(7,8,18,2) 0.6851 estimate D2E/DX2 ! ! D71 D(16,8,18,2) -179.0909 estimate D2E/DX2 ! ! D72 D(7,9,19,2) 0.0204 estimate D2E/DX2 ! ! D73 D(21,9,19,2) -179.9825 estimate D2E/DX2 ! ! D74 D(7,9,21,3) -1.3976 estimate D2E/DX2 ! ! D75 D(7,9,21,13) 178.4361 estimate D2E/DX2 ! ! D76 D(19,9,21,3) 178.605 estimate D2E/DX2 ! ! D77 D(19,9,21,13) -1.5613 estimate D2E/DX2 ! ! D78 D(6,10,11,12) -133.9347 estimate D2E/DX2 ! ! D79 D(6,10,11,22) 103.8317 estimate D2E/DX2 ! ! D80 D(6,10,11,40) -15.5003 estimate D2E/DX2 ! ! D81 D(26,10,11,12) -11.4435 estimate D2E/DX2 ! ! D82 D(26,10,11,22) -133.6772 estimate D2E/DX2 ! ! D83 D(26,10,11,40) 106.9908 estimate D2E/DX2 ! ! D84 D(39,10,11,12) 103.8202 estimate D2E/DX2 ! ! D85 D(39,10,11,22) -18.4134 estimate D2E/DX2 ! ! D86 D(39,10,11,40) -137.7454 estimate D2E/DX2 ! ! D87 D(6,10,26,13) 158.8139 estimate D2E/DX2 ! ! D88 D(11,10,26,13) 33.6438 estimate D2E/DX2 ! ! D89 D(39,10,26,13) -82.1952 estimate D2E/DX2 ! ! D90 D(10,11,12,13) -12.5853 estimate D2E/DX2 ! ! D91 D(10,11,12,23) -135.0938 estimate D2E/DX2 ! ! D92 D(10,11,12,41) 104.483 estimate D2E/DX2 ! ! D93 D(22,11,12,13) 107.7876 estimate D2E/DX2 ! ! D94 D(22,11,12,23) -14.7209 estimate D2E/DX2 ! ! D95 D(22,11,12,41) -135.1441 estimate D2E/DX2 ! ! D96 D(40,11,12,13) -132.6712 estimate D2E/DX2 ! ! D97 D(40,11,12,23) 104.8203 estimate D2E/DX2 ! ! D98 D(40,11,12,41) -15.6029 estimate D2E/DX2 ! ! D99 D(10,11,22,48) -57.7083 estimate D2E/DX2 ! ! D100 D(12,11,22,48) -174.0872 estimate D2E/DX2 ! ! D101 D(40,11,22,48) 64.7529 estimate D2E/DX2 ! ! D102 D(11,12,13,21) 154.5692 estimate D2E/DX2 ! ! D103 D(11,12,13,26) 32.4205 estimate D2E/DX2 ! ! D104 D(11,12,13,42) -82.2005 estimate D2E/DX2 ! ! D105 D(23,12,13,21) -82.0073 estimate D2E/DX2 ! ! D106 D(23,12,13,26) 155.844 estimate D2E/DX2 ! ! D107 D(23,12,13,42) 41.223 estimate D2E/DX2 ! ! D108 D(41,12,13,21) 37.9521 estimate D2E/DX2 ! ! D109 D(41,12,13,26) -84.1966 estimate D2E/DX2 ! ! D110 D(41,12,13,42) 161.1824 estimate D2E/DX2 ! ! D111 D(11,12,23,49) 178.3461 estimate D2E/DX2 ! ! D112 D(13,12,23,49) 60.7124 estimate D2E/DX2 ! ! D113 D(41,12,23,49) -60.4365 estimate D2E/DX2 ! ! D114 D(12,13,21,3) -84.4709 estimate D2E/DX2 ! ! D115 D(12,13,21,9) 95.7322 estimate D2E/DX2 ! ! D116 D(26,13,21,3) 32.6108 estimate D2E/DX2 ! ! D117 D(26,13,21,9) -147.1861 estimate D2E/DX2 ! ! D118 D(42,13,21,3) 151.8682 estimate D2E/DX2 ! ! D119 D(42,13,21,9) -27.9286 estimate D2E/DX2 ! ! D120 D(12,13,26,10) -41.5967 estimate D2E/DX2 ! ! D121 D(21,13,26,10) -165.2887 estimate D2E/DX2 ! ! D122 D(42,13,26,10) 74.621 estimate D2E/DX2 ! ! D123 D(4,14,15,24) -175.81 estimate D2E/DX2 ! ! D124 D(4,14,15,25) 3.6097 estimate D2E/DX2 ! ! D125 D(17,14,15,24) 59.2958 estimate D2E/DX2 ! ! D126 D(17,14,15,25) -121.2845 estimate D2E/DX2 ! ! D127 D(43,14,15,24) -56.2613 estimate D2E/DX2 ! ! D128 D(43,14,15,25) 123.1585 estimate D2E/DX2 ! ! D129 D(4,14,17,46) 177.741 estimate D2E/DX2 ! ! D130 D(4,14,17,47) -66.0449 estimate D2E/DX2 ! ! D131 D(15,14,17,46) -54.352 estimate D2E/DX2 ! ! D132 D(15,14,17,47) 61.8621 estimate D2E/DX2 ! ! D133 D(43,14,17,46) 61.4397 estimate D2E/DX2 ! ! D134 D(43,14,17,47) 177.6537 estimate D2E/DX2 ! ! D135 D(14,15,24,50) 179.7621 estimate D2E/DX2 ! ! D136 D(25,15,24,50) 0.3036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 289 maximum allowed number of steps= 300. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.378188 0.000000 3 C 6.930706 4.443440 0.000000 4 C 3.477070 9.650759 7.491303 0.000000 5 C 3.051636 8.873320 6.643659 1.544038 0.000000 6 C 3.024387 8.074077 5.020083 4.396803 3.026935 7 C 8.860313 2.757568 2.138152 8.851155 8.110224 8 C 10.203374 2.385050 3.534031 9.974079 9.309571 9 C 8.268154 2.354276 2.146868 8.067106 7.201378 10 C 4.396406 6.667976 4.209502 4.857703 3.447859 11 C 5.632548 6.521990 4.441943 6.331509 4.861112 12 C 6.614878 5.171243 3.355181 7.149637 5.808245 13 C 6.232793 4.441602 2.504343 6.300891 5.158181 14 C 4.926918 10.182920 8.612070 1.555206 2.604325 15 C 5.757971 11.155041 9.614379 2.542717 3.913022 16 N 10.967984 3.563835 4.283447 10.864027 10.288762 17 N 5.825492 9.185853 8.223054 2.481669 3.015107 18 N 10.852525 1.360674 4.442051 10.300853 9.610408 19 N 9.106898 1.359751 3.487053 8.517821 7.644227 20 N 8.110411 4.074590 1.345058 8.527313 7.804166 21 N 7.017581 3.651742 1.351649 7.149553 6.191610 22 O 6.372513 6.944575 5.657628 6.643746 5.137282 23 O 7.927303 4.744264 4.229315 8.166808 6.817826 24 O 6.909543 11.840242 10.636517 3.681454 4.923653 25 O 5.618100 11.501358 9.657449 2.817828 4.349906 26 O 4.812794 5.691833 2.896198 5.131500 3.990835 27 S 1.801738 8.743770 5.702074 2.809053 1.805000 28 H 1.089565 10.421526 6.645882 4.454221 3.966343 29 H 1.089957 11.065177 7.737704 3.821032 3.301370 30 H 1.089511 10.803955 7.424636 3.154966 3.245061 31 H 11.065901 1.019488 5.405531 10.128097 9.353310 32 H 6.224703 5.457388 1.022870 7.200986 6.349844 33 H 3.732696 9.151638 6.955441 1.094291 2.157460 34 H 3.004579 10.576330 8.090064 1.092935 2.153622 35 H 3.320070 9.536845 7.412807 2.181192 1.091548 36 H 3.948775 7.936117 6.133063 2.158328 1.090047 37 H 3.250874 8.831226 5.988619 4.704213 3.266658 38 H 3.137844 8.236406 4.714814 5.165409 3.936523 39 H 4.653435 6.709395 4.875457 4.357699 2.938090 40 H 5.570196 7.337593 4.843801 6.835528 5.352308 41 H 6.790368 5.500061 3.076651 7.764141 6.448616 42 H 6.642117 4.120292 3.325458 6.140026 5.047526 43 H 5.054140 10.792113 9.221032 2.152713 2.804306 44 H 11.877423 3.826454 5.197170 11.664840 11.110939 45 H 10.685135 4.329550 4.111104 10.782867 10.248133 46 H 6.734556 9.773069 9.133354 3.364201 3.938066 47 H 6.023611 8.705871 7.814885 2.704656 3.373488 48 H 5.888172 7.818569 6.291055 6.231511 4.701719 49 H 8.498981 3.972493 3.869917 8.696285 7.427564 50 H 7.504657 12.489794 11.289564 4.379518 5.708351 6 7 8 9 10 6 C 0.000000 7 C 6.876836 0.000000 8 C 8.241523 1.408284 0.000000 9 C 6.022192 1.395962 2.409631 0.000000 10 C 1.546435 5.796393 7.099963 4.764562 0.000000 11 C 2.608511 5.865995 7.114872 4.768731 1.547540 12 C 3.705254 4.502434 5.697293 3.420306 2.433342 13 C 3.663276 3.614823 4.858165 2.482305 2.305133 14 C 5.630307 9.750197 10.767203 8.880498 5.875928 15 C 6.902819 10.681172 11.633409 9.917065 7.212938 16 N 9.199963 2.383086 1.309094 3.625903 8.169540 17 N 5.828815 9.092946 9.999742 8.148539 5.679130 18 N 8.721730 2.375846 1.360396 2.716881 7.426862 19 N 6.727563 2.395965 2.766649 1.357327 5.311716 20 N 6.351706 1.339505 2.519141 2.221981 5.519435 21 N 4.747043 2.216680 3.534630 1.344179 3.591521 22 O 3.459553 6.809792 7.941041 5.569220 2.450116 23 O 4.960928 4.781963 5.729065 3.603750 3.596629 24 O 7.948167 11.583126 12.468328 10.776647 8.172403 25 O 7.166867 10.780378 11.738334 10.153190 7.606779 26 O 2.450193 4.508607 5.837844 3.610058 1.431550 27 S 1.804278 7.488864 8.806645 6.741459 2.812434 28 H 3.168829 8.673598 10.039635 8.203539 4.587198 29 H 3.304641 9.676575 11.033073 8.992252 4.748888 30 H 3.946691 9.270418 10.565739 8.745775 5.182690 31 H 8.702331 3.777038 3.301068 3.276215 7.238068 32 H 4.511046 3.118743 4.488062 3.135773 3.995762 33 H 4.614082 8.232003 9.309508 7.569407 4.951263 34 H 4.662994 9.594880 10.765554 8.872825 5.421160 35 H 3.241226 8.905549 10.117729 7.912288 3.764142 36 H 3.156866 7.404377 8.542246 6.413451 3.053393 37 H 1.091398 7.805107 9.156674 6.872919 2.171637 38 H 1.091701 6.728786 8.129224 6.041318 2.176997 39 H 2.165746 6.212528 7.425400 5.065058 1.094325 40 H 2.660516 6.442527 7.728614 5.482236 2.206427 41 H 4.007091 4.402741 5.633493 3.596252 3.044995 42 H 4.130583 3.953358 5.011962 2.644720 2.645727 43 H 5.733924 10.433210 11.489221 9.481834 6.067379 44 H 10.083153 3.223681 1.950846 4.358991 9.007960 45 H 9.090245 2.570273 1.956004 3.942634 8.189677 46 H 6.751844 9.889370 10.726874 8.915831 6.559038 47 H 6.034575 8.563145 9.405938 7.716928 5.796626 48 H 3.176381 7.591243 8.767475 6.372447 2.553268 49 H 5.615120 4.070365 4.904363 2.981287 4.240692 50 H 8.719670 12.204554 13.056852 11.453389 8.977043 11 12 13 14 15 11 C 0.000000 12 C 1.543713 0.000000 13 C 2.427983 1.541831 0.000000 14 C 7.253244 8.073061 7.211747 0.000000 15 C 8.635905 9.391358 8.430784 1.452872 0.000000 16 N 8.226742 6.815361 5.991339 11.706904 12.489698 17 N 6.959825 7.611365 6.670997 1.472668 2.390957 18 N 7.348234 5.928610 5.144728 10.930702 11.821785 19 N 5.187273 3.875570 3.092413 9.127589 10.180604 20 N 5.700161 4.472305 3.629361 9.595721 10.504844 21 N 3.710012 2.504326 1.435227 8.107817 9.202384 22 O 1.428549 2.487061 3.363797 7.309759 8.746930 23 O 2.488799 1.426136 2.467384 8.914607 10.255971 24 O 9.534613 10.295174 9.345975 2.325924 1.225199 25 O 9.099863 9.795996 8.767757 2.358248 1.224202 26 O 2.378699 2.330040 1.431377 6.218665 7.423942 27 S 4.227964 5.145559 4.632336 4.230344 5.349347 28 H 5.688778 6.563434 6.263478 5.950036 6.752454 29 H 5.841718 7.007678 6.805218 5.089580 5.960019 30 H 6.527610 7.424295 6.866153 4.578612 5.167048 31 H 7.031181 5.745673 5.106541 10.529357 11.500492 32 H 4.332096 3.510995 2.835188 8.447680 9.441843 33 H 6.482756 7.089500 6.057840 2.182210 2.815599 34 H 6.875989 7.790507 7.036336 2.160675 2.765256 35 H 4.977513 6.131334 5.716600 2.834944 4.189507 36 H 4.432718 5.220692 4.459233 2.857289 4.218096 37 H 2.814168 4.192137 4.430065 5.803455 7.121480 38 H 2.900938 3.774619 3.847868 6.513157 7.705933 39 H 2.159812 3.031556 2.711671 5.149397 6.534141 40 H 1.093758 2.172643 3.254790 7.862670 9.234278 41 H 2.165816 1.094420 2.172418 8.817126 10.102294 42 H 2.847834 2.176451 1.098072 6.837788 8.061233 43 H 7.336761 8.317881 7.631666 1.094098 2.060711 44 H 9.022098 7.582365 6.790642 12.448727 13.207173 45 H 8.319979 6.961352 6.123750 11.715024 12.462824 46 H 7.760233 8.417921 7.508997 2.037823 2.542220 47 H 7.130678 7.598909 6.492999 2.035179 2.596702 48 H 1.933407 3.296219 4.037136 6.873198 8.321386 49 H 3.299547 1.932738 2.603464 9.460226 10.749866 50 H 10.364121 11.097320 10.105248 3.137954 1.838318 16 17 18 19 20 16 N 0.000000 17 N 10.996959 0.000000 18 N 2.303564 10.009520 0.000000 19 N 4.074797 8.211202 2.353646 0.000000 20 N 3.026594 9.132225 3.678565 3.504417 0.000000 21 N 4.599274 7.547606 4.044213 2.458886 2.238660 22 O 9.136609 6.898720 7.953769 5.666856 6.849441 23 O 6.917839 8.276491 5.670380 3.597690 5.091435 24 O 13.346887 2.851284 12.558389 10.923067 11.499258 25 O 12.493900 3.362444 12.044707 10.544583 10.491323 26 O 6.850406 5.922471 6.289243 4.371618 4.177679 27 S 9.690010 4.718852 9.324013 7.460439 6.926895 28 H 10.724952 6.781737 10.796034 9.160629 7.795717 29 H 11.852527 6.068460 11.623230 9.760062 8.969954 30 H 11.276248 5.627042 11.229877 9.583228 8.519438 31 H 4.373155 9.433176 2.070811 2.066975 5.092153 32 H 5.111386 8.232722 5.453996 4.449490 2.084904 33 H 10.125109 2.764101 9.694292 8.083106 7.886781 34 H 11.605876 3.409494 11.177589 9.416810 9.150269 35 H 11.146466 3.333347 10.359180 8.279564 8.627990 36 H 9.579418 2.697536 8.737732 6.732758 7.251894 37 H 10.155852 6.075930 9.564671 7.472838 7.330996 38 H 8.990164 6.778073 8.749829 6.912093 6.028978 39 H 8.558789 4.801421 7.594135 5.384076 6.113881 40 H 8.762375 7.732817 8.070722 6.025020 6.110773 41 H 6.622878 8.462707 6.051504 4.290768 4.152217 42 H 6.234210 6.104611 5.036040 2.789835 4.265342 43 H 12.480940 2.073011 11.616949 9.689176 10.281631 44 H 0.935341 11.679214 2.470301 4.590986 3.955731 45 H 0.934432 11.109713 3.153984 4.638819 2.774585 46 H 11.738423 1.022089 10.642759 8.863625 10.009444 47 H 10.343036 1.021966 9.441304 7.805997 8.617805 48 H 9.947596 6.602073 8.820903 6.521861 7.541963 49 H 6.076985 8.766853 4.822851 2.934964 4.516154 50 H 13.888818 3.665540 13.162506 11.612915 12.106595 21 22 23 24 25 21 N 0.000000 22 O 4.721179 0.000000 23 O 3.185992 2.710712 0.000000 24 O 10.141893 9.510571 11.060249 0.000000 25 O 9.410209 9.381411 10.767751 2.081579 0.000000 26 O 2.378928 3.493385 3.584302 8.428255 7.676573 27 S 5.541295 4.934508 6.393276 6.474456 5.468550 28 H 6.914152 6.602145 7.936807 7.927110 6.525536 29 H 7.727086 6.400614 8.253904 7.025606 5.939951 30 H 7.556744 7.254557 8.733993 6.337174 4.842343 31 H 4.507881 7.267485 5.123039 12.100897 11.925659 32 H 2.111242 5.672760 4.618532 10.525159 9.414700 33 H 6.714070 6.958238 8.142245 3.992691 2.784414 34 H 7.873230 7.242109 8.888261 3.912105 2.759743 35 H 6.885404 5.016472 7.055384 5.058479 4.782506 36 H 5.514391 4.630566 6.108987 5.126486 4.776028 37 H 5.628402 3.301367 5.295152 8.097773 7.483810 38 H 4.706867 4.010058 5.129389 8.804665 7.838880 39 H 4.064114 2.448008 3.902909 7.402647 7.067542 40 H 4.356502 2.035868 3.105490 10.175888 9.638267 41 H 2.633370 3.289797 2.045413 11.068458 10.410218 42 H 2.073212 3.353106 2.609075 8.876198 8.511022 43 H 8.658939 7.237532 9.114411 2.591810 3.049805 44 H 5.430387 9.867791 7.564989 14.023814 13.225653 45 H 4.693572 9.340475 7.230379 13.372100 12.384094 46 H 8.395906 7.562879 8.978627 2.526718 3.658096 47 H 7.200562 7.214481 8.286168 3.134401 3.297610 48 H 5.437198 0.980924 3.682135 9.071812 8.980721 49 H 2.857916 3.673031 0.979765 11.562733 11.210787 50 H 10.843044 10.373491 11.879129 0.880537 2.245258 26 27 28 29 30 26 O 0.000000 27 S 3.242348 0.000000 28 H 4.864980 2.401086 0.000000 29 H 5.430969 2.385786 1.779679 0.000000 30 H 5.439125 2.408150 1.774975 1.778680 0.000000 31 H 6.384364 9.376856 11.175339 11.706655 11.492064 32 H 2.769667 5.180343 5.829733 7.043930 6.744956 33 H 4.911274 2.996335 4.551413 4.336746 3.300138 34 H 5.763623 2.955971 4.021397 3.243320 2.476065 35 H 4.617606 2.367953 4.288211 3.203361 3.636300 36 H 3.485189 2.380883 4.743438 4.275965 4.192844 37 H 3.381957 2.359125 3.493591 3.159329 4.247781 38 H 2.674961 2.383448 2.894567 3.519091 4.102265 39 H 2.048157 2.933161 5.073536 4.929083 5.327976 40 H 3.044731 4.448147 5.476131 5.693158 6.557282 41 H 2.778926 5.512091 6.561371 7.219965 7.631651 42 H 2.051874 4.915178 6.835896 7.168994 7.206663 43 H 6.639873 4.473314 6.128126 4.980293 4.814316 44 H 7.709273 10.573983 11.650673 12.759935 12.173478 45 H 6.829992 9.524917 10.371741 11.603770 10.967135 46 H 6.848662 5.688288 7.722441 6.896401 6.507225 47 H 5.788440 4.873385 6.899881 6.433465 5.751702 48 H 3.848685 4.572902 6.197748 5.775685 6.787009 49 H 3.914522 6.961030 8.453455 8.916974 9.258636 50 H 9.176654 7.183881 8.498557 7.640189 6.843507 31 32 33 34 35 31 H 0.000000 32 H 6.408519 0.000000 33 H 9.676100 6.693741 0.000000 34 H 11.097614 7.680442 1.766387 0.000000 35 H 9.960929 7.105918 3.068440 2.520950 0.000000 36 H 8.363421 5.997455 2.471218 3.048224 1.768922 37 H 9.393108 5.496820 5.144309 4.872823 3.105240 38 H 8.949416 4.036266 5.260164 5.315130 4.218888 39 H 7.163180 4.806111 4.547794 5.058290 3.186669 40 H 7.892637 4.553348 7.033451 7.234739 5.384093 41 H 6.175498 3.083469 7.652986 8.313059 6.803096 42 H 4.622553 3.796579 5.927485 6.993865 5.577147 43 H 11.103152 9.026074 3.061075 2.471074 2.594883 44 H 4.475710 6.039780 10.916980 12.433489 11.965095 45 H 5.201997 4.805481 10.010138 11.457746 11.136164 46 H 9.932503 9.190570 3.694913 4.171965 4.085889 47 H 8.981871 7.873251 2.562792 3.680877 3.952632 48 H 8.144985 6.191439 6.681913 6.742411 4.404944 49 H 4.398783 4.420986 8.561222 9.446743 7.768674 50 H 12.752318 11.171667 4.587778 4.503820 5.874993 36 37 38 39 40 36 H 0.000000 37 H 3.515080 0.000000 38 H 4.126060 1.769881 0.000000 39 H 2.318695 2.543713 3.067966 0.000000 40 H 5.117658 2.679357 2.640012 2.996775 0.000000 41 H 5.978165 4.531069 3.767835 3.864556 2.289982 42 H 4.177398 4.800916 4.554936 2.594471 3.856958 43 H 3.180234 5.698618 6.669421 5.302640 7.883201 44 H 10.366917 11.026219 9.897148 9.354941 9.578662 45 H 9.618866 10.078983 8.792738 8.659490 8.779556 46 H 3.630715 6.920198 7.731294 5.620578 8.555504 47 H 2.952625 6.448873 6.902951 4.994664 7.945374 48 H 4.347594 2.743450 3.845468 2.437647 2.271661 49 H 6.679370 6.070097 5.693421 4.583187 3.877103 50 H 5.940558 8.892676 9.539768 8.233209 10.997981 41 42 43 44 45 41 H 0.000000 42 H 3.060878 0.000000 43 H 9.084205 7.255503 0.000000 44 H 7.414775 6.957394 13.232527 0.000000 45 H 6.669233 6.493873 12.508612 1.617357 0.000000 46 H 9.315659 6.858405 2.347465 12.380034 11.897363 47 H 8.414535 5.928897 2.916276 11.005221 10.442973 48 H 4.016666 4.029965 6.682126 10.704172 10.109080 49 H 2.255522 2.779539 9.748106 6.684586 6.435748 50 H 11.851812 9.645513 3.422048 14.551492 13.894573 46 47 48 49 50 46 H 0.000000 47 H 1.649817 0.000000 48 H 7.247787 7.033712 0.000000 49 H 9.475435 8.673401 4.639386 0.000000 50 H 3.305898 3.816865 9.939746 12.357326 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.620485 2.031807 2.587616 2 6 0 -4.935291 -1.950582 -1.730493 3 6 0 -2.974224 0.098115 1.690211 4 6 0 4.375013 -0.559890 0.395855 5 6 0 3.414584 0.553915 -0.074323 6 6 0 1.294115 2.559302 0.728404 7 6 0 -4.436398 -1.239000 0.886554 8 6 0 -5.470209 -2.146673 0.585511 9 6 0 -3.670847 -0.730020 -0.163960 10 6 0 0.267290 1.950266 -0.254534 11 6 0 -0.734185 2.961869 -0.861650 12 6 0 -2.100324 2.255997 -0.725795 13 6 0 -1.729339 0.803580 -0.365103 14 6 0 5.175500 -1.242018 -0.749827 15 6 0 6.126872 -2.255274 -0.326692 16 7 0 -6.219276 -2.692077 1.510261 17 7 0 4.249571 -1.816055 -1.740729 18 7 0 -5.686530 -2.464967 -0.719315 19 7 0 -3.923941 -1.086377 -1.448985 20 7 0 -3.991988 -0.711037 2.034609 21 7 0 -2.744628 0.092334 0.358218 22 8 0 -0.384355 3.272914 -2.211324 23 8 0 -2.908534 2.335700 -1.898104 24 8 0 6.860250 -2.795966 -1.145790 25 8 0 6.256238 -2.610746 0.837600 26 8 0 -0.527871 0.954711 0.398096 27 16 0 2.562181 1.397755 1.274516 28 1 0 3.008193 2.440305 3.390970 29 1 0 4.253125 2.818548 2.176749 30 1 0 4.247272 1.235242 2.987187 31 1 0 -5.126630 -2.212640 -2.696966 32 1 0 -2.443615 0.643293 2.373950 33 1 0 3.795111 -1.312453 0.938843 34 1 0 5.090990 -0.122477 1.096251 35 1 0 3.957806 1.315583 -0.636683 36 1 0 2.661434 0.115605 -0.729192 37 1 0 1.818114 3.385898 0.245379 38 1 0 0.782097 2.946503 1.611424 39 1 0 0.804469 1.460954 -1.072800 40 1 0 -0.750323 3.907181 -0.311711 41 1 0 -2.660011 2.711359 0.097098 42 1 0 -1.478016 0.244306 -1.276042 43 1 0 5.743193 -0.460182 -1.263155 44 1 0 -6.948304 -3.223899 1.264201 45 1 0 -6.026893 -2.558440 2.414856 46 1 0 4.803861 -2.222336 -2.497277 47 1 0 3.736863 -2.576451 -1.289793 48 1 0 0.530995 3.622590 -2.165807 49 1 0 -3.722095 1.831883 -1.687805 50 1 0 7.440943 -3.408467 -0.894826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2320686 0.0708082 0.0632718 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2671.7005412178 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.88342973 A.U. after 16 cycles Convg = 0.3230D-08 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12839 -19.30258 -19.29653 -19.26788 -19.24429 Alpha occ. eigenvalues -- -19.21715 -14.49604 -14.44567 -14.41493 -14.40223 Alpha occ. eigenvalues -- -14.38877 -14.38122 -10.41647 -10.41379 -10.40444 Alpha occ. eigenvalues -- -10.40438 -10.40153 -10.39528 -10.37440 -10.35989 Alpha occ. eigenvalues -- -10.35631 -10.35007 -10.34045 -10.33072 -10.32902 Alpha occ. eigenvalues -- -10.31471 -10.27892 -8.18923 -6.15287 -6.15257 Alpha occ. eigenvalues -- -6.14404 -1.27135 -1.19616 -1.14110 -1.13081 Alpha occ. eigenvalues -- -1.11259 -1.10662 -1.05178 -1.04888 -1.02505 Alpha occ. eigenvalues -- -1.00353 -0.98854 -0.94643 -0.92871 -0.91402 Alpha occ. eigenvalues -- -0.88496 -0.87013 -0.85208 -0.83768 -0.82621 Alpha occ. eigenvalues -- -0.78526 -0.75779 -0.75033 -0.73865 -0.72358 Alpha occ. eigenvalues -- -0.71617 -0.68822 -0.67273 -0.66444 -0.65748 Alpha occ. eigenvalues -- -0.65289 -0.64739 -0.63910 -0.63178 -0.62349 Alpha occ. eigenvalues -- -0.61551 -0.61284 -0.60708 -0.60015 -0.59090 Alpha occ. eigenvalues -- -0.58775 -0.58657 -0.58010 -0.57668 -0.56841 Alpha occ. eigenvalues -- -0.56663 -0.55281 -0.54325 -0.54125 -0.53623 Alpha occ. eigenvalues -- -0.53013 -0.51849 -0.51611 -0.50761 -0.50224 Alpha occ. eigenvalues -- -0.49847 -0.49792 -0.47595 -0.47131 -0.45728 Alpha occ. eigenvalues -- -0.44694 -0.43797 -0.42081 -0.41087 -0.40865 Alpha occ. eigenvalues -- -0.38993 -0.38961 -0.37816 -0.37693 -0.35784 Alpha occ. eigenvalues -- -0.34925 -0.34328 -0.33260 -0.29468 -0.28245 Alpha virt. eigenvalues -- -0.16369 -0.13254 -0.12930 -0.09756 -0.09225 Alpha virt. eigenvalues -- -0.08257 -0.07526 -0.06458 -0.05836 -0.04808 Alpha virt. eigenvalues -- -0.03997 -0.03237 -0.02337 -0.02117 -0.01683 Alpha virt. eigenvalues -- -0.01491 -0.00617 0.00271 0.00685 0.01760 Alpha virt. eigenvalues -- 0.02323 0.02776 0.03780 0.04068 0.04590 Alpha virt. eigenvalues -- 0.05292 0.05741 0.05860 0.06228 0.07144 Alpha virt. eigenvalues -- 0.07703 0.08827 0.09190 0.09257 0.10056 Alpha virt. eigenvalues -- 0.10626 0.10825 0.11800 0.12622 0.13489 Alpha virt. eigenvalues -- 0.13812 0.15244 0.15974 0.16493 0.18158 Alpha virt. eigenvalues -- 0.19285 0.20408 0.21173 0.22444 0.23152 Alpha virt. eigenvalues -- 0.24323 0.24929 0.25312 0.26371 0.27233 Alpha virt. eigenvalues -- 0.29272 0.29487 0.30577 0.30973 0.33314 Alpha virt. eigenvalues -- 0.34073 0.36167 0.38137 0.38749 0.40136 Alpha virt. eigenvalues -- 0.40717 0.41586 0.42409 0.43201 0.44053 Alpha virt. eigenvalues -- 0.44444 0.45043 0.45663 0.46162 0.47906 Alpha virt. eigenvalues -- 0.48942 0.49255 0.49302 0.49832 0.50576 Alpha virt. eigenvalues -- 0.50791 0.51710 0.52352 0.52581 0.52985 Alpha virt. eigenvalues -- 0.53931 0.53960 0.54924 0.55223 0.55743 Alpha virt. eigenvalues -- 0.56248 0.57057 0.58166 0.59450 0.59771 Alpha virt. eigenvalues -- 0.61230 0.61517 0.61967 0.62574 0.63011 Alpha virt. eigenvalues -- 0.63818 0.64930 0.65339 0.66183 0.67455 Alpha virt. eigenvalues -- 0.67754 0.67847 0.68221 0.68991 0.69203 Alpha virt. eigenvalues -- 0.70162 0.70379 0.70785 0.71291 0.71896 Alpha virt. eigenvalues -- 0.72050 0.73278 0.73970 0.74028 0.74477 Alpha virt. eigenvalues -- 0.74976 0.75516 0.76269 0.76366 0.76498 Alpha virt. eigenvalues -- 0.77123 0.77641 0.78582 0.78967 0.80159 Alpha virt. eigenvalues -- 0.80645 0.81513 0.82008 0.82335 0.82665 Alpha virt. eigenvalues -- 0.83089 0.83506 0.84980 0.85072 0.85627 Alpha virt. eigenvalues -- 0.85950 0.86174 0.86478 0.87245 0.87850 Alpha virt. eigenvalues -- 0.88337 0.89576 0.89598 0.90198 0.91135 Alpha virt. eigenvalues -- 0.91766 0.92635 0.93808 0.95315 0.97119 Alpha virt. eigenvalues -- 0.97642 0.98899 0.99585 0.99925 1.01656 Alpha virt. eigenvalues -- 1.02416 1.03544 1.03897 1.05539 1.06915 Alpha virt. eigenvalues -- 1.11062 1.11777 1.12794 1.15193 1.15911 Alpha virt. eigenvalues -- 1.16899 1.18653 1.19802 1.21313 1.22523 Alpha virt. eigenvalues -- 1.24062 1.24892 1.25950 1.27154 1.27572 Alpha virt. eigenvalues -- 1.28277 1.29530 1.30361 1.31296 1.31706 Alpha virt. eigenvalues -- 1.33010 1.34380 1.36335 1.39683 1.40007 Alpha virt. eigenvalues -- 1.40364 1.40767 1.42552 1.44812 1.46426 Alpha virt. eigenvalues -- 1.46788 1.47678 1.49541 1.49849 1.50726 Alpha virt. eigenvalues -- 1.52775 1.53238 1.54290 1.55434 1.55752 Alpha virt. eigenvalues -- 1.55826 1.57163 1.58014 1.58894 1.59665 Alpha virt. eigenvalues -- 1.60867 1.63350 1.64406 1.66103 1.66663 Alpha virt. eigenvalues -- 1.68352 1.68450 1.69547 1.70222 1.70961 Alpha virt. eigenvalues -- 1.72656 1.72820 1.75494 1.76114 1.76702 Alpha virt. eigenvalues -- 1.77285 1.77876 1.78244 1.79800 1.80408 Alpha virt. eigenvalues -- 1.80927 1.81890 1.83042 1.83767 1.84565 Alpha virt. eigenvalues -- 1.86505 1.86973 1.88235 1.89830 1.90259 Alpha virt. eigenvalues -- 1.90742 1.93394 1.93995 1.94365 1.95940 Alpha virt. eigenvalues -- 1.96723 1.99207 1.99501 1.99679 2.02825 Alpha virt. eigenvalues -- 2.03721 2.04319 2.05511 2.05964 2.06860 Alpha virt. eigenvalues -- 2.07279 2.07837 2.07971 2.08606 2.10252 Alpha virt. eigenvalues -- 2.11612 2.12256 2.12954 2.13697 2.14614 Alpha virt. eigenvalues -- 2.15610 2.16919 2.17789 2.19205 2.19737 Alpha virt. eigenvalues -- 2.22921 2.23952 2.25357 2.25780 2.26468 Alpha virt. eigenvalues -- 2.27758 2.29359 2.30223 2.32221 2.32741 Alpha virt. eigenvalues -- 2.33303 2.37618 2.38538 2.39574 2.41211 Alpha virt. eigenvalues -- 2.42466 2.43310 2.43934 2.46025 2.46775 Alpha virt. eigenvalues -- 2.47761 2.49405 2.50472 2.51352 2.52419 Alpha virt. eigenvalues -- 2.56389 2.57674 2.58355 2.59489 2.60700 Alpha virt. eigenvalues -- 2.62160 2.62389 2.65660 2.66334 2.67330 Alpha virt. eigenvalues -- 2.69225 2.72159 2.73900 2.74682 2.77368 Alpha virt. eigenvalues -- 2.79552 2.83180 2.83746 2.88163 2.91083 Alpha virt. eigenvalues -- 2.92097 2.93960 2.96570 2.99162 3.09662 Alpha virt. eigenvalues -- 3.16517 3.27043 3.41592 3.59039 3.67808 Alpha virt. eigenvalues -- 3.70260 3.82862 3.83144 3.85867 3.95725 Alpha virt. eigenvalues -- 3.96633 4.01122 4.01357 4.02724 4.06510 Alpha virt. eigenvalues -- 4.07508 4.09525 4.11509 4.17832 4.22232 Alpha virt. eigenvalues -- 4.22992 4.25518 4.28071 4.31151 4.36321 Alpha virt. eigenvalues -- 4.40248 4.48922 4.52900 4.64285 4.68358 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.621606 2 C 0.187328 3 C 0.196120 4 C -0.282168 5 C -0.458823 6 C -0.479651 7 C 0.223397 8 C 0.484809 9 C 0.495308 10 C 0.121990 11 C 0.072645 12 C 0.119236 13 C 0.257903 14 C -0.071785 15 C 0.547453 16 N -0.720869 17 N -0.718441 18 N -0.527296 19 N -0.558484 20 N -0.532941 21 N -0.497471 22 O -0.582223 23 O -0.597230 24 O -0.475319 25 O -0.494699 26 O -0.525037 27 S 0.540353 28 H 0.258305 29 H 0.232515 30 H 0.267809 31 H 0.177370 32 H 0.162874 33 H 0.201350 34 H 0.179438 35 H 0.212082 36 H 0.267891 37 H 0.215423 38 H 0.249793 39 H 0.166578 40 H 0.156141 41 H 0.155518 42 H 0.201773 43 H 0.180252 44 H 0.352149 45 H 0.356232 46 H 0.340035 47 H 0.319190 48 H 0.391694 49 H 0.419061 50 H 0.434027 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.137022 2 C 0.364698 3 C 0.358994 4 C 0.098621 5 C 0.021150 6 C -0.014435 7 C 0.223397 8 C 0.484809 9 C 0.495308 10 C 0.288568 11 C 0.228786 12 C 0.274755 13 C 0.459675 14 C 0.108468 15 C 0.547453 16 N -0.012488 17 N -0.059216 18 N -0.527296 19 N -0.558484 20 N -0.532941 21 N -0.497471 22 O -0.190529 23 O -0.178169 24 O -0.041292 25 O -0.494699 26 O -0.525037 27 S 0.540353 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 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 16731.7826 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 14.2074 Y= 6.0703 Z= 4.6927 Tot= 16.1468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.139826263 RMS 0.017265280 Step number 1 out of a maximum of 289 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 0.00297 0.00304 Eigenvalues --- 0.00314 0.00347 0.00731 0.00978 0.01226 Eigenvalues --- 0.01314 0.01346 0.01389 0.01424 0.01825 Eigenvalues --- 0.01978 0.02096 0.02164 0.02218 0.02223 Eigenvalues --- 0.02266 0.02309 0.02361 0.02383 0.02403 Eigenvalues --- 0.02894 0.02894 0.03003 0.03316 0.03599 Eigenvalues --- 0.03868 0.03884 0.04004 0.04138 0.04202 Eigenvalues --- 0.04648 0.04740 0.04787 0.04927 0.05187 Eigenvalues --- 0.05223 0.05236 0.05242 0.05262 0.05837 Eigenvalues --- 0.06091 0.06308 0.06964 0.07191 0.07354 Eigenvalues --- 0.07895 0.08500 0.08599 0.09455 0.09494 Eigenvalues --- 0.10545 0.12341 0.12877 0.12895 0.13439 Eigenvalues --- 0.15423 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16883 0.17982 Eigenvalues --- 0.18962 0.19050 0.19163 0.19336 0.20193 Eigenvalues --- 0.21994 0.22030 0.22032 0.23226 0.23654 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25727 0.25783 0.25980 Eigenvalues --- 0.26014 0.27139 0.27213 0.27956 0.28064 Eigenvalues --- 0.28164 0.33896 0.34307 0.34318 0.34321 Eigenvalues --- 0.34343 0.34382 0.34476 0.34617 0.34634 Eigenvalues --- 0.34652 0.34807 0.34818 0.34863 0.34869 Eigenvalues --- 0.35423 0.37871 0.38380 0.38529 0.39770 Eigenvalues --- 0.40247 0.41199 0.41550 0.43084 0.43883 Eigenvalues --- 0.44006 0.44026 0.44420 0.49463 0.50245 Eigenvalues --- 0.50890 0.51206 0.51431 0.51956 0.52892 Eigenvalues --- 0.53271 0.55852 0.56703 0.61134 0.61357 Eigenvalues --- 0.64729 0.76784 0.93116 0.935451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=2.351D+00 exceeds max=3.000D-01 adjusted using Lamda=-4.664D-01. Angle between NR and scaled steps= 63.19 degrees. Angle between quadratic step and forces= 16.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03676592 RMS(Int)= 0.00034094 Iteration 2 RMS(Cart)= 0.00064463 RMS(Int)= 0.00005257 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00005257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40479 0.00449 0.00000 0.00618 0.00618 3.41097 R2 2.05898 0.00173 0.00000 0.00212 0.00212 2.06110 R3 2.05972 0.00310 0.00000 0.00381 0.00381 2.06353 R4 2.05888 0.00140 0.00000 0.00171 0.00171 2.06059 R5 2.57130 -0.01394 0.00000 -0.01487 -0.01480 2.55651 R6 2.56956 -0.02617 0.00000 -0.02727 -0.02715 2.54241 R7 1.92655 0.05382 0.00000 0.05910 0.05910 1.98566 R8 2.54179 -0.02687 0.00000 -0.02698 -0.02701 2.51478 R9 2.55425 0.03707 0.00000 0.03630 0.03628 2.59053 R10 1.93294 0.04804 0.00000 0.05307 0.05307 1.98602 R11 2.91781 -0.00610 0.00000 -0.00815 -0.00815 2.90966 R12 2.93891 -0.01675 0.00000 -0.02268 -0.02268 2.91623 R13 2.06791 0.00079 0.00000 0.00098 0.00098 2.06889 R14 2.06535 0.00130 0.00000 0.00161 0.00161 2.06696 R15 3.41096 0.00639 0.00000 0.00884 0.00884 3.41979 R16 2.06273 0.00358 0.00000 0.00440 0.00440 2.06713 R17 2.05989 0.00242 0.00000 0.00298 0.00298 2.06287 R18 2.92234 -0.01126 0.00000 -0.01510 -0.01510 2.90724 R19 3.40959 0.01020 0.00000 0.01409 0.01409 3.42368 R20 2.06244 0.00365 0.00000 0.00450 0.00450 2.06694 R21 2.06302 0.00146 0.00000 0.00180 0.00180 2.06481 R22 2.66127 0.00577 0.00000 0.00744 0.00732 2.66860 R23 2.63799 0.00279 0.00000 0.00464 0.00459 2.64258 R24 2.53130 0.04051 0.00000 0.03872 0.03872 2.57002 R25 2.47383 0.04504 0.00000 0.04045 0.04045 2.51428 R26 2.57078 -0.02137 0.00000 -0.02137 -0.02141 2.54937 R27 2.56498 -0.02926 0.00000 -0.02937 -0.02933 2.53564 R28 2.54013 0.02728 0.00000 0.02717 0.02719 2.56732 R29 2.92443 0.00687 0.00000 0.00938 0.00940 2.93383 R30 2.70524 -0.00584 0.00000 -0.00720 -0.00719 2.69804 R31 2.06797 0.00372 0.00000 0.00460 0.00460 2.07258 R32 2.91719 -0.00467 0.00000 -0.00556 -0.00556 2.91164 R33 2.69957 -0.00504 0.00000 -0.00574 -0.00574 2.69383 R34 2.06690 0.00393 0.00000 0.00486 0.00486 2.07176 R35 2.91364 0.00089 0.00000 0.00132 0.00130 2.91493 R36 2.69501 -0.01146 0.00000 -0.01299 -0.01299 2.68201 R37 2.06815 0.00300 0.00000 0.00371 0.00371 2.07186 R38 2.71219 -0.00082 0.00000 -0.00094 -0.00094 2.71124 R39 2.70491 0.00164 0.00000 0.00150 0.00150 2.70640 R40 2.07505 -0.00077 0.00000 -0.00096 -0.00096 2.07409 R41 2.74553 0.04000 0.00000 0.04734 0.04734 2.79287 R42 2.78294 0.00828 0.00000 0.01009 0.01009 2.79303 R43 2.06754 0.00483 0.00000 0.00597 0.00597 2.07351 R44 2.31529 0.13983 0.00000 0.10005 0.10005 2.41534 R45 2.31341 0.02173 0.00000 0.01550 0.01550 2.32891 R46 1.76754 0.08540 0.00000 0.07925 0.07925 1.84678 R47 1.76582 0.08608 0.00000 0.07971 0.07971 1.84553 R48 1.93147 -0.00287 0.00000 -0.00317 -0.00317 1.92830 R49 1.93124 -0.00079 0.00000 -0.00087 -0.00087 1.93037 R50 1.85368 -0.00969 0.00000 -0.00990 -0.00990 1.84378 R51 1.85149 -0.00663 0.00000 -0.00676 -0.00676 1.84473 R52 1.66397 0.11777 0.00000 0.09542 0.09542 1.75940 A1 1.91687 -0.01016 0.00000 -0.01650 -0.01658 1.90029 A2 1.89676 0.01335 0.00000 0.02186 0.02193 1.91869 A3 1.92613 -0.01090 0.00000 -0.01767 -0.01774 1.90839 A4 1.91080 0.00083 0.00000 0.00185 0.00192 1.91273 A5 1.90392 0.00566 0.00000 0.00797 0.00775 1.91167 A6 1.90929 0.00129 0.00000 0.00263 0.00271 1.91199 A7 2.09100 0.04488 0.00000 0.06274 0.06292 2.15392 A8 2.09868 -0.02251 0.00000 -0.03149 -0.03157 2.06711 A9 2.09350 -0.02237 0.00000 -0.03126 -0.03134 2.06216 A10 1.95873 0.00317 0.00000 0.00365 0.00360 1.96233 A11 2.14361 0.00296 0.00000 0.00543 0.00546 2.14906 A12 2.18083 -0.00613 0.00000 -0.00908 -0.00905 2.17178 A13 1.99570 -0.02273 0.00000 -0.03322 -0.03315 1.96255 A14 1.89395 0.00825 0.00000 0.01221 0.01214 1.90609 A15 1.89012 0.01017 0.00000 0.01597 0.01595 1.90607 A16 1.91417 0.00494 0.00000 0.00620 0.00624 1.92041 A17 1.88646 0.00492 0.00000 0.00659 0.00671 1.89317 A18 1.88011 -0.00481 0.00000 -0.00661 -0.00675 1.87336 A19 1.98606 -0.01359 0.00000 -0.01993 -0.01991 1.96614 A20 1.92909 0.00184 0.00000 0.00287 0.00291 1.93201 A21 1.89934 0.00817 0.00000 0.01245 0.01234 1.91168 A22 1.86899 0.00949 0.00000 0.01530 0.01534 1.88433 A23 1.88666 -0.00338 0.00000 -0.00747 -0.00744 1.87922 A24 1.89117 -0.00240 0.00000 -0.00305 -0.00306 1.88810 A25 1.98833 -0.00916 0.00000 -0.01353 -0.01354 1.97480 A26 1.91321 -0.00126 0.00000 -0.00206 -0.00201 1.91120 A27 1.92024 0.00602 0.00000 0.00887 0.00879 1.92904 A28 1.85887 0.01003 0.00000 0.01684 0.01686 1.87573 A29 1.88929 -0.00458 0.00000 -0.00916 -0.00915 1.88014 A30 1.89076 -0.00073 0.00000 -0.00041 -0.00039 1.89037 A31 2.06771 -0.01439 0.00000 -0.01792 -0.01812 2.04958 A32 2.31965 -0.00189 0.00000 -0.00442 -0.00432 2.31534 A33 1.89581 0.01628 0.00000 0.02234 0.02244 1.91825 A34 2.13835 0.00216 0.00000 0.00222 0.00230 2.14065 A35 2.06300 -0.00263 0.00000 -0.00207 -0.00223 2.06077 A36 2.08183 0.00047 0.00000 -0.00015 -0.00007 2.08176 A37 2.11118 0.03044 0.00000 0.04240 0.04234 2.15352 A38 1.88452 -0.02079 0.00000 -0.02734 -0.02730 1.85722 A39 2.28748 -0.00966 0.00000 -0.01505 -0.01504 2.27244 A40 2.00602 -0.00370 0.00000 -0.00563 -0.00562 2.00040 A41 1.93150 -0.00788 0.00000 -0.01238 -0.01235 1.91915 A42 1.90226 0.00516 0.00000 0.00797 0.00797 1.91023 A43 1.84834 0.00955 0.00000 0.01424 0.01423 1.86256 A44 1.89295 -0.00354 0.00000 -0.00564 -0.00564 1.88730 A45 1.87821 0.00066 0.00000 0.00188 0.00191 1.88011 A46 1.81241 -0.00646 0.00000 -0.00982 -0.00980 1.80261 A47 1.93318 0.00711 0.00000 0.01097 0.01090 1.94408 A48 1.95763 -0.00063 0.00000 -0.00121 -0.00125 1.95639 A49 1.98168 -0.00482 0.00000 -0.00871 -0.00867 1.97302 A50 1.91547 0.00189 0.00000 0.00217 0.00216 1.91763 A51 1.86551 0.00267 0.00000 0.00610 0.00608 1.87159 A52 1.81150 -0.00013 0.00000 -0.00031 -0.00033 1.81117 A53 1.98627 -0.00602 0.00000 -0.01013 -0.01012 1.97616 A54 1.90550 -0.00049 0.00000 -0.00146 -0.00145 1.90405 A55 1.96200 0.00465 0.00000 0.00737 0.00738 1.96938 A56 1.91676 -0.00351 0.00000 -0.00591 -0.00594 1.91082 A57 1.88074 0.00506 0.00000 0.00963 0.00962 1.89036 A58 1.99820 0.00375 0.00000 0.00588 0.00593 2.00413 A59 1.80004 0.00591 0.00000 0.00895 0.00895 1.80898 A60 1.91855 -0.00324 0.00000 -0.00493 -0.00495 1.91360 A61 1.95777 -0.01058 0.00000 -0.01705 -0.01706 1.94071 A62 1.90455 -0.00032 0.00000 -0.00112 -0.00111 1.90344 A63 1.87967 0.00480 0.00000 0.00891 0.00891 1.88858 A64 2.01351 -0.01773 0.00000 -0.02771 -0.02765 1.98586 A65 1.92093 -0.00237 0.00000 -0.00396 -0.00382 1.91711 A66 1.87473 0.00606 0.00000 0.00881 0.00881 1.88354 A67 1.91328 0.01634 0.00000 0.02525 0.02517 1.93845 A68 1.87051 0.00276 0.00000 0.00495 0.00492 1.87543 A69 1.86407 -0.00445 0.00000 -0.00631 -0.00640 1.85767 A70 2.10021 -0.04172 0.00000 -0.05824 -0.05824 2.04197 A71 2.15160 -0.01177 0.00000 -0.01643 -0.01644 2.13516 A72 2.03133 0.05351 0.00000 0.07471 0.07470 2.10604 A73 2.09098 -0.00133 0.00000 -0.00213 -0.00213 2.08886 A74 2.10187 0.00081 0.00000 0.00129 0.00129 2.10316 A75 2.09031 0.00053 0.00000 0.00084 0.00084 2.09115 A76 1.88811 0.00639 0.00000 0.01027 0.01025 1.89836 A77 1.88448 0.00440 0.00000 0.00709 0.00707 1.89154 A78 1.87855 -0.00427 0.00000 -0.00668 -0.00673 1.87182 A79 2.13714 -0.01591 0.00000 -0.02364 -0.02361 2.11353 A80 2.09619 -0.04239 0.00000 -0.06151 -0.06130 2.03489 A81 1.84284 -0.00543 0.00000 -0.00906 -0.00913 1.83371 A82 1.84252 0.00680 0.00000 0.01047 0.01046 1.85298 A83 2.23279 0.00037 0.00000 0.00003 0.00004 2.23283 A84 2.20787 -0.00717 0.00000 -0.01050 -0.01050 2.19737 A85 1.83619 0.00997 0.00000 0.01592 0.01592 1.85211 A86 1.83941 0.00734 0.00000 0.01171 0.01171 1.85113 A87 2.10735 -0.02925 0.00000 -0.04670 -0.04670 2.06065 A88 1.87191 -0.01115 0.00000 -0.01680 -0.01679 1.85512 A89 2.01722 -0.00370 0.00000 -0.00719 -0.00729 2.00994 A90 1.98980 -0.00379 0.00000 -0.00733 -0.00743 1.98238 A91 1.98961 -0.00091 0.00000 -0.00295 -0.00308 1.98654 D1 -3.05299 -0.00171 0.00000 -0.00450 -0.00460 -3.05759 D2 0.87451 0.00807 0.00000 0.01631 0.01617 0.89068 D3 1.14030 -0.00479 0.00000 -0.01023 -0.01021 1.13009 D4 -1.21539 0.00498 0.00000 0.01059 0.01056 -1.20483 D5 -0.95330 -0.00811 0.00000 -0.01639 -0.01624 -0.96954 D6 2.97420 0.00166 0.00000 0.00442 0.00453 2.97872 D7 0.00224 0.00040 0.00000 0.00075 0.00075 0.00299 D8 3.14113 0.00042 0.00000 0.00086 0.00085 -3.14121 D9 -0.00860 0.00015 0.00000 0.00037 0.00036 -0.00824 D10 3.13570 0.00013 0.00000 0.00026 0.00025 3.13595 D11 -0.01193 0.00043 0.00000 0.00086 0.00085 -0.01109 D12 3.13520 0.00045 0.00000 0.00082 0.00081 3.13601 D13 0.02312 -0.00080 0.00000 -0.00176 -0.00178 0.02135 D14 -3.11551 -0.00072 0.00000 -0.00159 -0.00160 -3.11711 D15 -3.12415 -0.00080 0.00000 -0.00167 -0.00168 -3.12584 D16 0.02040 -0.00071 0.00000 -0.00150 -0.00150 0.01889 D17 -3.08512 -0.00511 0.00000 -0.00993 -0.00994 -3.09506 D18 -0.98151 -0.00091 0.00000 -0.00185 -0.00184 -0.98335 D19 1.09328 0.00228 0.00000 0.00380 0.00386 1.09713 D20 1.05538 -0.00206 0.00000 -0.00426 -0.00423 1.05115 D21 -3.12420 0.00214 0.00000 0.00382 0.00387 -3.12033 D22 -1.04941 0.00533 0.00000 0.00947 0.00957 -1.03984 D23 -0.98089 -0.00631 0.00000 -0.01164 -0.01175 -0.99264 D24 1.12271 -0.00210 0.00000 -0.00356 -0.00365 1.11906 D25 -3.08568 0.00109 0.00000 0.00209 0.00205 -3.08363 D26 3.09879 -0.00199 0.00000 -0.00232 -0.00237 3.09642 D27 -1.00855 0.00441 0.00000 0.00707 0.00712 -1.00143 D28 1.01459 0.00126 0.00000 0.00241 0.00241 1.01700 D29 -1.05272 -0.00353 0.00000 -0.00514 -0.00518 -1.05790 D30 1.12312 0.00287 0.00000 0.00425 0.00431 1.12744 D31 -3.13691 -0.00028 0.00000 -0.00041 -0.00040 -3.13732 D32 0.99253 -0.00376 0.00000 -0.00589 -0.00595 0.98657 D33 -3.11482 0.00264 0.00000 0.00350 0.00354 -3.11127 D34 -1.09167 -0.00052 0.00000 -0.00116 -0.00117 -1.09284 D35 0.90836 0.00600 0.00000 0.01293 0.01284 0.92120 D36 -3.01905 -0.00506 0.00000 -0.00984 -0.00992 -3.02897 D37 -1.22868 0.00561 0.00000 0.01115 0.01116 -1.21752 D38 1.12710 -0.00545 0.00000 -0.01162 -0.01160 1.11550 D39 3.02024 0.00520 0.00000 0.01055 0.01062 3.03086 D40 -0.90717 -0.00586 0.00000 -0.01221 -0.01215 -0.91931 D41 -3.02676 -0.00298 0.00000 -0.00681 -0.00680 -3.03356 D42 1.16396 -0.00693 0.00000 -0.01215 -0.01219 1.15177 D43 -0.89821 -0.00622 0.00000 -0.01200 -0.01202 -0.91023 D44 -0.94606 0.00291 0.00000 0.00434 0.00437 -0.94168 D45 -3.03852 -0.00104 0.00000 -0.00100 -0.00102 -3.03954 D46 1.18249 -0.00033 0.00000 -0.00085 -0.00084 1.18165 D47 1.13144 0.00492 0.00000 0.00799 0.00803 1.13947 D48 -0.96103 0.00097 0.00000 0.00265 0.00264 -0.95839 D49 -3.02320 0.00167 0.00000 0.00280 0.00281 -3.02039 D50 -3.00173 -0.00507 0.00000 -0.00977 -0.00984 -3.01157 D51 0.91316 0.00580 0.00000 0.01261 0.01253 0.92570 D52 1.17017 -0.00485 0.00000 -0.01062 -0.01061 1.15956 D53 -1.19813 0.00601 0.00000 0.01175 0.01176 -1.18637 D54 -0.85971 -0.00691 0.00000 -0.01429 -0.01423 -0.87394 D55 3.05518 0.00396 0.00000 0.00809 0.00814 3.06332 D56 3.11801 0.00052 0.00000 0.00100 0.00102 3.11903 D57 -0.01954 0.00011 0.00000 0.00018 0.00020 -0.01934 D58 -0.02922 0.00069 0.00000 0.00140 0.00140 -0.02781 D59 3.11642 0.00028 0.00000 0.00058 0.00058 3.11700 D60 0.01379 0.00046 0.00000 0.00094 0.00098 0.01476 D61 -3.12777 -0.00086 0.00000 -0.00170 -0.00170 -3.12947 D62 -3.12345 0.00037 0.00000 0.00068 0.00073 -3.12272 D63 0.01818 -0.00096 0.00000 -0.00196 -0.00195 0.01623 D64 -3.14028 0.00014 0.00000 0.00026 0.00029 -3.13999 D65 -0.00391 0.00022 0.00000 0.00054 0.00056 -0.00335 D66 3.03692 0.00157 0.00000 0.00316 0.00316 3.04008 D67 -0.11214 0.00165 0.00000 0.00333 0.00333 -0.10881 D68 -0.10876 0.00197 0.00000 0.00399 0.00399 -0.10477 D69 3.02537 0.00206 0.00000 0.00416 0.00415 3.02952 D70 0.01196 -0.00029 0.00000 -0.00068 -0.00068 0.01128 D71 -3.12573 -0.00069 0.00000 -0.00149 -0.00147 -3.12720 D72 0.00036 -0.00075 0.00000 -0.00142 -0.00145 -0.00109 D73 -3.14129 0.00093 0.00000 0.00190 0.00192 -3.13937 D74 -0.02439 0.00130 0.00000 0.00252 0.00249 -0.02190 D75 3.11430 0.00123 0.00000 0.00237 0.00234 3.11664 D76 3.11725 -0.00021 0.00000 -0.00048 -0.00043 3.11681 D77 -0.02725 -0.00028 0.00000 -0.00062 -0.00059 -0.02784 D78 -2.33760 0.00187 0.00000 0.00334 0.00333 -2.33427 D79 1.81220 0.00775 0.00000 0.01384 0.01388 1.82608 D80 -0.27053 -0.00005 0.00000 -0.00055 -0.00052 -0.27106 D81 -0.19973 -0.00350 0.00000 -0.00555 -0.00558 -0.20531 D82 -2.33311 0.00238 0.00000 0.00496 0.00497 -2.32814 D83 1.86734 -0.00542 0.00000 -0.00943 -0.00943 1.85791 D84 1.81200 0.00040 0.00000 0.00114 0.00110 1.81311 D85 -0.32138 0.00628 0.00000 0.01164 0.01165 -0.30973 D86 -2.40411 -0.00152 0.00000 -0.00275 -0.00275 -2.40686 D87 2.77183 -0.00137 0.00000 -0.00200 -0.00203 2.76980 D88 0.58720 0.00171 0.00000 0.00311 0.00316 0.59036 D89 -1.43458 0.00078 0.00000 0.00172 0.00171 -1.43287 D90 -0.21965 0.00051 0.00000 0.00100 0.00100 -0.21865 D91 -2.35783 -0.00169 0.00000 -0.00208 -0.00209 -2.35992 D92 1.82357 -0.00382 0.00000 -0.00663 -0.00665 1.81692 D93 1.88125 0.00237 0.00000 0.00327 0.00331 1.88456 D94 -0.25693 0.00017 0.00000 0.00019 0.00022 -0.25671 D95 -2.35871 -0.00196 0.00000 -0.00436 -0.00434 -2.36305 D96 -2.31555 0.00392 0.00000 0.00683 0.00684 -2.30870 D97 1.82946 0.00172 0.00000 0.00375 0.00375 1.83321 D98 -0.27232 -0.00041 0.00000 -0.00080 -0.00081 -0.27313 D99 -1.00720 -0.00594 0.00000 -0.01081 -0.01086 -1.01806 D100 -3.03839 0.00051 0.00000 -0.00023 -0.00022 -3.03861 D101 1.13015 -0.00073 0.00000 -0.00179 -0.00175 1.12841 D102 2.69774 -0.00299 0.00000 -0.00552 -0.00550 2.69224 D103 0.56584 0.00391 0.00000 0.00610 0.00610 0.57194 D104 -1.43467 -0.00320 0.00000 -0.00655 -0.00652 -1.44119 D105 -1.43130 -0.00779 0.00000 -0.01392 -0.01391 -1.44520 D106 2.71999 -0.00089 0.00000 -0.00231 -0.00231 2.71768 D107 0.71948 -0.00800 0.00000 -0.01495 -0.01493 0.70454 D108 0.66239 -0.00076 0.00000 -0.00097 -0.00097 0.66142 D109 -1.46951 0.00615 0.00000 0.01064 0.01063 -1.45888 D110 2.81316 -0.00097 0.00000 -0.00200 -0.00199 2.81117 D111 3.11273 -0.00092 0.00000 -0.00203 -0.00204 3.11069 D112 1.05963 0.00012 0.00000 0.00017 0.00022 1.05985 D113 -1.05482 -0.00181 0.00000 -0.00355 -0.00360 -1.05841 D114 -1.47430 -0.00183 0.00000 -0.00289 -0.00288 -1.47717 D115 1.67084 -0.00175 0.00000 -0.00272 -0.00270 1.66814 D116 0.56917 0.00082 0.00000 0.00051 0.00047 0.56963 D117 -2.56888 0.00090 0.00000 0.00068 0.00064 -2.56824 D118 2.65060 -0.00002 0.00000 0.00022 0.00024 2.65084 D119 -0.48745 0.00006 0.00000 0.00039 0.00041 -0.48704 D120 -0.72600 -0.00113 0.00000 -0.00209 -0.00212 -0.72812 D121 -2.88483 -0.00364 0.00000 -0.00559 -0.00557 -2.89041 D122 1.30238 0.00000 0.00000 0.00027 0.00033 1.30272 D123 -3.06846 -0.00167 0.00000 -0.00317 -0.00324 -3.07170 D124 0.06300 0.00042 0.00000 0.00108 0.00097 0.06397 D125 1.03491 0.00159 0.00000 0.00250 0.00266 1.03757 D126 -2.11681 0.00367 0.00000 0.00675 0.00687 -2.10995 D127 -0.98194 -0.00305 0.00000 -0.00570 -0.00573 -0.98767 D128 2.14952 -0.00096 0.00000 -0.00145 -0.00152 2.14800 D129 3.10217 0.00408 0.00000 0.00568 0.00569 3.10786 D130 -1.15270 0.00472 0.00000 0.00693 0.00697 -1.14573 D131 -0.94862 -0.00851 0.00000 -0.01441 -0.01443 -0.96305 D132 1.07970 -0.00787 0.00000 -0.01316 -0.01315 1.06655 D133 1.07232 0.00062 0.00000 0.00082 0.00079 1.07311 D134 3.10064 0.00126 0.00000 0.00207 0.00207 3.10271 D135 3.13744 0.00127 0.00000 0.00266 0.00272 3.14016 D136 0.00530 -0.00036 0.00000 -0.00086 -0.00092 0.00438 Item Value Threshold Converged? Maximum Force 0.139826 0.002500 NO RMS Force 0.017265 0.001667 NO Maximum Displacement 0.148237 0.010000 NO RMS Displacement 0.036960 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.287141 0.000000 3 C 6.869552 4.406666 0.000000 4 C 3.453888 9.561215 7.423371 0.000000 5 C 3.051319 8.793562 6.598059 1.539724 0.000000 6 C 3.026050 8.003233 4.986001 4.389842 3.034069 7 C 8.791384 2.713789 2.135708 8.769645 8.047676 8 C 10.137102 2.352743 3.534009 9.894295 9.249077 9 C 8.229886 2.286176 2.182225 8.011396 7.160023 10 C 4.385119 6.611237 4.196743 4.840951 3.439689 11 C 5.626922 6.483066 4.452983 6.321106 4.857673 12 C 6.595981 5.132463 3.376723 7.123365 5.790419 13 C 6.199844 4.397140 2.521058 6.260712 5.126451 14 C 4.889682 10.078381 8.528451 1.543204 2.562549 15 C 5.721066 11.062644 9.536719 2.530835 3.890544 16 N 10.912035 3.557943 4.294621 10.794447 10.243200 17 N 5.779624 9.066403 8.125427 2.472727 2.959097 18 N 10.783833 1.352845 4.436555 10.223405 9.548193 19 N 9.044807 1.345384 3.503560 8.446244 7.579825 20 N 8.030695 4.051330 1.330764 8.441459 7.742075 21 N 6.968426 3.602575 1.370847 7.089586 6.146020 22 O 6.382414 6.906431 5.665331 6.653033 5.149069 23 O 7.900426 4.733731 4.262763 8.135303 6.791034 24 O 6.910844 11.749187 10.582628 3.699264 4.910190 25 O 5.553355 11.387561 9.549585 2.785294 4.312613 26 O 4.779354 5.639666 2.886807 5.092167 3.964143 27 S 1.805009 8.648646 5.638203 2.791402 1.809675 28 H 1.090686 10.315134 6.569242 4.426431 3.960568 29 H 1.091973 10.993049 7.691603 3.810982 3.314390 30 H 1.090418 10.693350 7.346032 3.117902 3.233038 31 H 11.003655 1.050763 5.401328 10.062714 9.295141 32 H 6.138272 5.446841 1.050955 7.120226 6.292702 33 H 3.714507 9.060271 6.886922 1.094810 2.163030 34 H 2.987754 10.488307 8.023482 1.093786 2.162261 35 H 3.327119 9.468019 7.378913 2.181234 1.093877 36 H 3.948149 7.857583 6.092110 2.164773 1.091623 37 H 3.261536 8.767222 5.959994 4.709320 3.282728 38 H 3.134724 8.165293 4.678915 5.150410 3.940373 39 H 4.647213 6.656660 4.866667 4.349109 2.931775 40 H 5.565920 7.299332 4.851413 6.825587 5.352347 41 H 6.766039 5.456544 3.091393 7.731038 6.428109 42 H 6.615763 4.081160 3.342369 6.109172 5.020355 43 H 5.020386 10.693971 9.143726 2.151138 2.765273 44 H 11.861352 3.846040 5.249088 11.629648 11.100171 45 H 10.619657 4.354655 4.121058 10.712273 10.205928 46 H 6.692787 9.636562 9.026397 3.357581 3.881379 47 H 5.983937 8.571092 7.709238 2.699384 3.325505 48 H 5.926801 7.777563 6.306029 6.263209 4.735604 49 H 8.479127 3.963178 3.924405 8.665859 7.402675 50 H 7.537434 12.434070 11.269915 4.430573 5.737350 6 7 8 9 10 6 C 0.000000 7 C 6.831225 0.000000 8 C 8.200410 1.412160 0.000000 9 C 6.000079 1.398393 2.401927 0.000000 10 C 1.538444 5.765805 7.073388 4.752427 0.000000 11 C 2.601300 5.856511 7.108319 4.773447 1.552515 12 C 3.686989 4.499306 5.695734 3.429195 2.425575 13 C 3.637174 3.605661 4.851716 2.487980 2.288388 14 C 5.595662 9.651186 10.670063 8.800874 5.829593 15 C 6.884145 10.588540 11.540625 9.848696 7.186220 16 N 9.175526 2.406608 1.330497 3.643049 8.162046 17 N 5.772652 8.977653 9.887002 8.045553 5.608310 18 N 8.676429 2.367965 1.349068 2.691856 7.395581 19 N 6.677767 2.412693 2.790605 1.341805 5.270986 20 N 6.303162 1.359995 2.539019 2.258375 5.492777 21 N 4.712957 2.207872 3.529089 1.358569 3.570395 22 O 3.466527 6.794557 7.927982 5.562962 2.461001 23 O 4.934356 4.798122 5.747611 3.622236 3.580368 24 O 7.942643 11.506803 12.389013 10.714689 8.149588 25 O 7.124158 10.662406 11.621312 10.064057 7.558493 26 O 2.429981 4.483501 5.817251 3.608443 1.427743 27 S 1.811733 7.413565 8.734557 6.693884 2.800093 28 H 3.158616 8.591760 9.960463 8.154465 4.565287 29 H 3.318585 9.623023 10.982694 8.969397 4.751764 30 H 3.942700 9.181701 10.477961 8.688766 5.161911 31 H 8.656859 3.764465 3.290192 3.237821 7.203509 32 H 4.457746 3.148362 4.519881 3.194891 3.974355 33 H 4.613861 8.149095 9.227047 7.514463 4.941967 34 H 4.665234 9.515938 10.687757 8.823072 5.412379 35 H 3.255799 8.853930 10.068118 7.880295 3.762700 36 H 3.160835 7.343283 8.483036 6.369234 3.043364 37 H 1.093777 7.764475 9.120632 6.853975 2.164895 38 H 1.092651 6.685003 8.089767 6.025068 2.177038 39 H 2.166398 6.182884 7.398974 5.049402 1.096759 40 H 2.653227 6.433887 7.723432 5.490636 2.211911 41 H 3.984044 4.397089 5.629781 3.606402 3.034693 42 H 4.111980 3.943887 5.004156 2.641273 2.634661 43 H 5.699211 10.340918 11.399499 9.407623 6.020888 44 H 10.097224 3.283390 2.003264 4.404383 9.036453 45 H 9.066500 2.613565 2.010732 3.987288 8.189652 46 H 6.690753 9.760008 10.597827 8.795247 6.478367 47 H 5.980647 8.436249 9.279681 7.601789 5.725125 48 H 3.210915 7.580007 8.756901 6.369823 2.581598 49 H 5.595487 4.104784 4.936562 3.011888 4.229688 50 H 8.756745 12.161056 13.007806 11.428261 8.999109 11 12 13 14 15 11 C 0.000000 12 C 1.540773 0.000000 13 C 2.425892 1.542517 0.000000 14 C 7.212003 8.018415 7.145859 0.000000 15 C 8.616078 9.356521 8.382831 1.477923 0.000000 16 N 8.240478 6.834667 6.005848 11.622231 12.404043 17 N 6.892227 7.530234 6.581104 1.478007 2.437010 18 N 7.335366 5.918902 5.131044 10.835848 11.734007 19 N 5.160356 3.853175 3.069178 9.032569 10.101459 20 N 5.698034 4.481314 3.632886 9.496718 10.408850 21 N 3.708667 2.509255 1.434729 8.026459 9.133577 22 O 1.425512 2.475012 3.355531 7.286565 8.747667 23 O 2.472445 1.419261 2.468405 8.853976 10.217473 24 O 9.511929 10.260331 9.302773 2.352205 1.278144 25 O 9.058798 9.739119 8.698786 2.377297 1.232406 26 O 2.392475 2.339427 1.432168 6.156108 7.376691 27 S 4.223351 5.122615 4.592218 4.191424 5.320026 28 H 5.672702 6.532968 6.219052 5.909749 6.712995 29 H 5.849323 7.003130 6.786507 5.063114 5.932228 30 H 6.514433 7.395081 6.820072 4.535157 5.117375 31 H 7.009905 5.724586 5.084307 10.444480 11.429007 32 H 4.337027 3.535925 2.859423 8.355088 9.354388 33 H 6.479211 7.068596 6.023563 2.176587 2.800526 34 H 6.873478 7.771694 7.002443 2.155777 2.745238 35 H 4.979860 6.121038 5.692139 2.791311 4.166384 36 H 4.425928 5.199164 4.425456 2.823741 4.207102 37 H 2.801146 4.172459 4.405681 5.779044 7.114582 38 H 2.902974 3.764269 3.828525 6.474479 7.679267 39 H 2.161744 3.022908 2.695604 5.106846 6.514487 40 H 1.096328 2.173546 3.253815 7.823505 9.214767 41 H 2.163617 1.096382 2.170128 8.758118 10.060393 42 H 2.845790 2.173047 1.097563 6.779241 8.022819 43 H 7.293725 8.263743 7.567443 1.097255 2.088310 44 H 9.069792 7.634122 6.838796 12.395569 13.151557 45 H 8.344509 6.994834 6.152478 11.634349 12.377233 46 H 7.679313 8.322044 7.405218 2.048468 2.603418 47 H 7.061481 7.512748 6.397263 2.044501 2.642866 48 H 1.938117 3.289450 4.034939 6.867145 8.339808 49 H 3.288768 1.932329 2.613763 9.399408 10.710308 50 H 10.388269 11.107643 10.104718 3.204838 1.902698 16 17 18 19 20 16 N 0.000000 17 N 10.900002 0.000000 18 N 2.312083 9.898780 0.000000 19 N 4.120175 8.094003 2.375847 0.000000 20 N 3.054061 9.022335 3.689194 3.537582 0.000000 21 N 4.613985 7.445594 4.030291 2.449379 2.245544 22 O 9.144737 6.846181 7.935826 5.629894 6.844960 23 O 6.957624 8.189092 5.683214 3.591030 5.120915 24 O 13.280134 2.882216 12.476243 10.841695 11.429307 25 O 12.380754 3.403142 11.935150 10.448708 10.364482 26 O 6.847444 5.839812 6.264367 4.345141 4.154430 27 S 9.631084 4.662922 9.250060 7.389974 6.845845 28 H 10.655080 6.728339 10.713700 9.087862 7.700414 29 H 11.812273 6.036231 11.571887 9.713154 8.904999 30 H 11.196971 5.577280 11.139752 9.503872 8.420411 31 H 4.381968 9.329803 2.070774 2.061113 5.100548 32 H 5.152614 8.132633 5.478123 4.485870 2.098639 33 H 10.050813 2.760406 9.614327 8.014948 7.798994 34 H 11.536215 3.407531 11.102115 9.350199 9.063860 35 H 11.112668 3.276842 10.307518 8.222075 8.577661 36 H 9.537152 2.636181 8.676311 6.665667 7.195763 37 H 10.136944 6.029541 9.524882 7.425102 7.287991 38 H 8.965340 6.719786 8.705794 6.868757 5.977930 39 H 8.552347 4.731703 7.563584 5.340074 6.091639 40 H 8.776077 7.668921 8.059272 6.002509 6.105331 41 H 6.638332 8.378840 6.038973 4.272383 4.154891 42 H 6.248246 6.020076 5.022560 2.759569 4.272331 43 H 12.405038 2.075148 11.529147 9.597026 10.189555 44 H 0.977276 11.611336 2.497969 4.660406 4.024912 45 H 0.976613 11.023042 3.200087 4.712487 2.798075 46 H 11.626164 1.020411 10.513613 8.726385 9.889771 47 H 10.232312 1.021505 9.315469 7.677613 8.498985 48 H 9.959219 6.563686 8.802350 6.483473 7.542920 49 H 6.131264 8.677660 4.842821 2.935753 4.569637 50 H 13.848052 3.743357 13.111878 11.570535 12.067878 21 22 23 24 25 21 N 0.000000 22 O 4.713746 0.000000 23 O 3.201099 2.679512 0.000000 24 O 10.085197 9.496132 11.013180 0.000000 25 O 9.317577 9.363557 10.709475 2.181587 0.000000 26 O 2.365441 3.505844 3.588506 8.394040 7.605257 27 S 5.484178 4.946799 6.363050 6.470683 5.413458 28 H 6.852660 6.601213 7.899026 7.929504 6.456730 29 H 7.692999 6.426960 8.241771 7.028943 5.884282 30 H 7.491383 7.256937 8.696590 6.336279 4.764168 31 H 4.487431 7.240940 5.121031 12.021485 11.837377 32 H 2.147794 5.676758 4.655956 10.467936 9.294133 33 H 6.656293 6.971751 8.116464 4.018291 2.744192 34 H 7.818242 7.260332 8.863746 3.934139 2.712855 35 H 6.849670 5.035079 7.034751 5.031063 4.748385 36 H 5.468374 4.636529 6.078228 5.113354 4.752489 37 H 5.598426 3.306331 5.265582 8.097335 7.454326 38 H 4.676772 4.022376 5.111481 8.798735 7.784520 39 H 4.044051 2.457438 3.883712 7.377256 7.030851 40 H 4.355906 2.039628 3.094857 10.157881 9.594961 41 H 2.634938 3.281516 2.047933 11.033286 10.342930 42 H 2.071596 3.344303 2.604208 8.833949 8.455555 43 H 8.582150 7.212594 9.053104 2.603600 3.074373 44 H 5.480453 9.906644 7.632959 13.982864 13.144334 45 H 4.721967 9.363936 7.289474 13.313331 12.265308 46 H 8.280809 7.493716 8.872937 2.558394 3.722104 47 H 7.089766 7.158146 8.192813 3.178367 3.344841 48 H 5.435484 0.975684 3.648214 9.071055 8.983800 49 H 2.889501 3.640396 0.976190 11.515524 11.152966 50 H 10.824838 10.408016 11.878660 0.931034 2.356882 26 27 28 29 30 26 O 0.000000 27 S 3.202110 0.000000 28 H 4.819640 2.392000 0.000000 29 H 5.412054 2.407151 1.783450 0.000000 30 H 5.392739 2.398102 1.781515 1.782770 0.000000 31 H 6.358511 9.309135 11.099662 11.662695 11.410266 32 H 2.756087 5.097885 5.724874 6.970419 6.644491 33 H 4.877958 2.981148 4.525188 4.330749 3.264152 34 H 5.729958 2.951753 4.002452 3.236588 2.444638 35 H 4.599687 2.385914 4.292840 3.223994 3.633587 36 H 3.460228 2.380318 4.734586 4.289491 4.180302 37 H 3.366532 2.380886 3.493979 3.182724 4.255973 38 H 2.659349 2.383603 2.878325 3.526416 4.094341 39 H 2.048088 2.927968 5.058275 4.937077 5.311178 40 H 3.054763 4.447072 5.461524 5.700856 6.547836 41 H 2.780076 5.483800 6.524415 7.209704 7.597636 42 H 2.058654 4.882647 6.798600 7.157289 7.166265 43 H 6.579990 4.441054 6.093140 4.955234 4.778694 44 H 7.743507 10.553501 11.621789 12.759693 12.133008 45 H 6.832788 9.463099 10.289171 11.554064 10.877253 46 H 6.757098 5.633250 7.673428 6.868213 6.464167 47 H 5.702335 4.818696 6.850559 6.407623 5.707413 48 H 3.873013 4.615413 6.227719 5.829318 6.819208 49 H 3.927000 6.934834 8.423678 8.910681 9.227203 50 H 9.183636 7.217844 8.531983 7.674817 6.869358 31 32 33 34 35 31 H 0.000000 32 H 6.429303 0.000000 33 H 9.610140 6.615606 0.000000 34 H 11.035324 7.596945 1.763124 0.000000 35 H 9.911444 7.058699 3.075649 2.533357 0.000000 36 H 8.304040 5.950887 2.485956 3.061905 1.770126 37 H 9.352390 5.447949 5.155220 4.887767 3.129163 38 H 8.906299 3.975724 5.250245 5.307931 4.231955 39 H 7.128492 4.792010 4.548078 5.057564 3.183577 40 H 7.874038 4.549448 7.029579 7.232611 5.391261 41 H 6.153370 3.101337 7.623731 8.287000 6.792129 42 H 4.599481 3.822630 5.903227 6.969136 5.555204 43 H 11.023366 8.937339 3.063391 2.476059 2.544485 44 H 4.494857 6.122696 10.876560 12.399332 11.965771 45 H 5.248204 4.837277 9.933421 11.383034 11.106794 46 H 9.807156 9.084438 3.690650 4.175599 4.025128 47 H 8.862913 7.770431 2.562012 3.682927 3.906908 48 H 8.113816 6.201651 6.718592 6.785239 4.443530 49 H 4.391892 4.485027 8.536956 9.424022 7.748998 50 H 12.708513 11.148430 4.640787 4.552249 5.892677 36 37 38 39 40 36 H 0.000000 37 H 3.526168 0.000000 38 H 4.127965 1.772330 0.000000 39 H 2.309524 2.543790 3.073559 0.000000 40 H 5.114738 2.664362 2.640967 3.001360 0.000000 41 H 5.954724 4.507931 3.750046 3.855769 2.289458 42 H 4.147068 4.783010 4.542626 2.580840 3.856775 43 H 3.148589 5.672093 6.632305 5.258096 7.842511 44 H 10.357594 11.045323 9.912364 9.382105 9.627948 45 H 9.584707 10.061564 8.764087 8.664243 8.799845 46 H 3.563912 6.868473 7.669300 5.538093 8.480632 47 H 2.895697 6.405681 6.845925 4.925306 7.880584 48 H 4.372373 2.775738 3.884663 2.459989 2.284712 49 H 6.649130 6.046438 5.683900 4.566249 3.872397 50 H 5.972373 8.936417 9.573986 8.254656 11.026105 41 42 43 44 45 41 H 0.000000 42 H 3.056685 0.000000 43 H 9.027077 7.197761 0.000000 44 H 7.464623 7.001332 13.188580 0.000000 45 H 6.694349 6.527364 12.437468 1.690530 0.000000 46 H 9.219224 6.756279 2.356057 12.293775 11.799051 47 H 8.325334 5.837158 2.922429 10.922150 10.343644 48 H 4.015481 4.023681 6.671702 10.746489 10.135978 49 H 2.267658 2.776547 9.686564 6.763460 6.513912 50 H 11.860256 9.646961 3.479579 14.534799 13.859430 46 47 48 49 50 46 H 0.000000 47 H 1.644028 0.000000 48 H 7.191563 6.994552 0.000000 49 H 9.365970 8.577772 4.605637 0.000000 50 H 3.388148 3.902368 9.988681 12.355585 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.599630 1.972112 2.614023 2 6 0 -4.885542 -1.908364 -1.718300 3 6 0 -2.938168 0.069320 1.704448 4 6 0 4.341670 -0.574929 0.402396 5 6 0 3.397695 0.543948 -0.074864 6 6 0 1.281015 2.551837 0.757974 7 6 0 -4.388987 -1.256629 0.868847 8 6 0 -5.422404 -2.167356 0.557683 9 6 0 -3.645714 -0.737339 -0.195759 10 6 0 0.267042 1.959749 -0.236059 11 6 0 -0.730961 2.988968 -0.831879 12 6 0 -2.091258 2.276267 -0.706856 13 6 0 -1.712973 0.819971 -0.367063 14 6 0 5.123672 -1.221866 -0.760113 15 6 0 6.083807 -2.259081 -0.328165 16 7 0 -6.176664 -2.743161 1.490294 17 7 0 4.179482 -1.756806 -1.763532 18 7 0 -5.641217 -2.459767 -0.741009 19 7 0 -3.878496 -1.048630 -1.480030 20 7 0 -3.936996 -0.741945 2.043747 21 7 0 -2.716589 0.088887 0.351768 22 8 0 -0.395640 3.319329 -2.177430 23 8 0 -2.887069 2.379874 -1.877435 24 8 0 6.821212 -2.779970 -1.232908 25 8 0 6.186723 -2.613393 0.847716 26 8 0 -0.515623 0.953747 0.407250 27 16 0 2.535179 1.358324 1.291804 28 1 0 2.974392 2.363141 3.417621 29 1 0 4.245783 2.765919 2.233549 30 1 0 4.212032 1.153791 2.993927 31 1 0 -5.092594 -2.165182 -2.715936 32 1 0 -2.385077 0.623743 2.405313 33 1 0 3.759477 -1.335916 0.932073 34 1 0 5.060341 -0.159934 1.114898 35 1 0 3.952222 1.308238 -0.627067 36 1 0 2.641422 0.124082 -0.740749 37 1 0 1.804123 3.390660 0.289912 38 1 0 0.771213 2.920620 1.651276 39 1 0 0.804030 1.484959 -1.066179 40 1 0 -0.747051 3.925328 -0.261873 41 1 0 -2.649765 2.713553 0.129148 42 1 0 -1.466340 0.278128 -1.289138 43 1 0 5.696241 -0.432144 -1.262580 44 1 0 -6.934261 -3.300164 1.224092 45 1 0 -5.975095 -2.618166 2.437669 46 1 0 4.712952 -2.151273 -2.538802 47 1 0 3.655001 -2.522238 -1.336325 48 1 0 0.513068 3.673598 -2.150958 49 1 0 -3.701858 1.873853 -1.695757 50 1 0 7.432274 -3.434165 -0.977065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2310461 0.0718838 0.0641519 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2674.6123459343 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.94450761 A.U. after 13 cycles Convg = 0.4803D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.057757119 RMS 0.008255865 Step number 2 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.74D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00298 0.00304 Eigenvalues --- 0.00314 0.00347 0.00731 0.00977 0.01226 Eigenvalues --- 0.01314 0.01346 0.01389 0.01504 0.01828 Eigenvalues --- 0.02026 0.02094 0.02166 0.02218 0.02222 Eigenvalues --- 0.02265 0.02309 0.02361 0.02384 0.02402 Eigenvalues --- 0.02894 0.02894 0.02997 0.03469 0.03641 Eigenvalues --- 0.03945 0.03985 0.04004 0.04167 0.04290 Eigenvalues --- 0.04562 0.04766 0.04794 0.04951 0.05229 Eigenvalues --- 0.05236 0.05251 0.05278 0.05286 0.05878 Eigenvalues --- 0.06050 0.06235 0.06829 0.07265 0.07377 Eigenvalues --- 0.07867 0.08208 0.08607 0.09305 0.09381 Eigenvalues --- 0.10470 0.12127 0.12767 0.12820 0.13428 Eigenvalues --- 0.15509 0.15753 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.16958 0.17848 Eigenvalues --- 0.18801 0.18971 0.19073 0.19146 0.20144 Eigenvalues --- 0.21894 0.21992 0.22010 0.23314 0.23626 Eigenvalues --- 0.24644 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25711 0.25768 0.25967 0.25977 Eigenvalues --- 0.26858 0.27163 0.27516 0.27978 0.28080 Eigenvalues --- 0.28179 0.33897 0.34303 0.34316 0.34321 Eigenvalues --- 0.34350 0.34382 0.34476 0.34617 0.34636 Eigenvalues --- 0.34652 0.34808 0.34819 0.34863 0.34869 Eigenvalues --- 0.35460 0.37568 0.38355 0.38533 0.39764 Eigenvalues --- 0.40248 0.41129 0.41477 0.43113 0.44006 Eigenvalues --- 0.44026 0.44039 0.44644 0.49293 0.50200 Eigenvalues --- 0.50824 0.51184 0.51416 0.51815 0.52969 Eigenvalues --- 0.53440 0.55435 0.56292 0.61238 0.63266 Eigenvalues --- 0.64657 0.75596 0.88139 0.973421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.94340 -0.94340 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 0.191 Iteration 1 RMS(Cart)= 0.05961032 RMS(Int)= 0.00102555 Iteration 2 RMS(Cart)= 0.00281027 RMS(Int)= 0.00044889 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00044889 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044889 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41097 0.00346 0.00111 0.00191 0.00303 3.41400 R2 2.06110 0.00095 0.00038 0.00014 0.00052 2.06162 R3 2.06353 0.00155 0.00069 0.00009 0.00078 2.06431 R4 2.06059 0.00069 0.00031 0.00003 0.00034 2.06093 R5 2.55651 -0.00934 -0.00267 -0.00211 -0.00476 2.55174 R6 2.54241 -0.01037 -0.00490 0.00122 -0.00364 2.53876 R7 1.98566 0.02594 0.01066 0.00060 0.01127 1.99692 R8 2.51478 -0.01708 -0.00487 -0.00326 -0.00814 2.50664 R9 2.59053 0.01775 0.00655 0.00026 0.00680 2.59733 R10 1.98602 0.02244 0.00957 -0.00007 0.00951 1.99553 R11 2.90966 -0.00364 -0.00147 -0.00100 -0.00247 2.90719 R12 2.91623 -0.00934 -0.00409 -0.00194 -0.00603 2.91021 R13 2.06889 0.00043 0.00018 0.00006 0.00024 2.06913 R14 2.06696 0.00055 0.00029 -0.00007 0.00022 2.06718 R15 3.41979 0.00558 0.00159 0.00369 0.00528 3.42507 R16 2.06713 0.00184 0.00079 0.00017 0.00096 2.06809 R17 2.06287 0.00111 0.00054 -0.00004 0.00050 2.06337 R18 2.90724 -0.00718 -0.00272 -0.00247 -0.00519 2.90205 R19 3.42368 0.00785 0.00254 0.00436 0.00690 3.43058 R20 2.06694 0.00202 0.00081 0.00033 0.00114 2.06808 R21 2.06481 0.00079 0.00032 0.00011 0.00043 2.06524 R22 2.66860 0.00230 0.00132 -0.00025 0.00104 2.66963 R23 2.64258 -0.00025 0.00083 -0.00089 -0.00008 2.64250 R24 2.57002 0.02018 0.00699 0.00072 0.00770 2.57772 R25 2.51428 0.01915 0.00730 -0.00104 0.00625 2.52053 R26 2.54937 -0.00815 -0.00386 0.00123 -0.00264 2.54673 R27 2.53564 -0.01151 -0.00529 0.00155 -0.00373 2.53192 R28 2.56732 0.01727 0.00491 0.00323 0.00814 2.57546 R29 2.93383 0.00473 0.00170 0.00209 0.00380 2.93763 R30 2.69804 -0.00321 -0.00130 -0.00153 -0.00283 2.69522 R31 2.07258 0.00241 0.00083 0.00071 0.00154 2.07412 R32 2.91164 -0.00108 -0.00100 0.00310 0.00210 2.91374 R33 2.69383 -0.00544 -0.00104 -0.00277 -0.00381 2.69002 R34 2.07176 0.00232 0.00088 0.00050 0.00138 2.07314 R35 2.91493 0.00070 0.00023 0.00091 0.00114 2.91607 R36 2.68201 -0.00858 -0.00234 -0.00286 -0.00521 2.67681 R37 2.07186 0.00208 0.00067 0.00072 0.00139 2.07325 R38 2.71124 -0.00023 -0.00017 0.00014 -0.00003 2.71122 R39 2.70640 0.00194 0.00027 0.00047 0.00073 2.70714 R40 2.07409 -0.00018 -0.00017 0.00020 0.00003 2.07412 R41 2.79287 0.02481 0.00854 0.00590 0.01444 2.80731 R42 2.79303 0.00200 0.00182 -0.00199 -0.00017 2.79286 R43 2.07351 0.00207 0.00108 -0.00023 0.00085 2.07436 R44 2.41534 0.05776 0.01805 -0.00276 0.01529 2.43063 R45 2.32891 -0.01086 0.00280 -0.00831 -0.00551 2.32340 R46 1.84678 0.03207 0.01430 -0.00469 0.00961 1.85639 R47 1.84553 0.03216 0.01438 -0.00481 0.00957 1.85510 R48 1.92830 -0.00152 -0.00057 -0.00014 -0.00072 1.92758 R49 1.93037 -0.00039 -0.00016 -0.00002 -0.00018 1.93019 R50 1.84378 -0.00507 -0.00179 -0.00039 -0.00218 1.84160 R51 1.84473 -0.00363 -0.00122 -0.00039 -0.00161 1.84312 R52 1.75940 0.04442 0.01722 -0.00495 0.01226 1.77166 A1 1.90029 -0.00802 -0.00299 -0.00835 -0.01140 1.88889 A2 1.91869 0.00990 0.00396 0.01006 0.01406 1.93275 A3 1.90839 -0.00838 -0.00320 -0.00817 -0.01143 1.89696 A4 1.91273 0.00114 0.00035 0.00342 0.00381 1.91653 A5 1.91167 0.00379 0.00140 -0.00114 0.00008 1.91175 A6 1.91199 0.00149 0.00049 0.00405 0.00458 1.91657 A7 2.15392 0.02591 0.01135 0.00736 0.01876 2.17267 A8 2.06711 -0.01366 -0.00570 -0.00524 -0.01095 2.05615 A9 2.06216 -0.01225 -0.00565 -0.00212 -0.00780 2.05436 A10 1.96233 0.00341 0.00065 0.00272 0.00335 1.96568 A11 2.14906 0.00310 0.00098 0.00477 0.00577 2.15483 A12 2.17178 -0.00651 -0.00163 -0.00750 -0.00912 2.16265 A13 1.96255 -0.01533 -0.00598 -0.00833 -0.01430 1.94825 A14 1.90609 0.00560 0.00219 0.00182 0.00393 1.91001 A15 1.90607 0.00715 0.00288 0.00797 0.01084 1.91691 A16 1.92041 0.00297 0.00113 -0.00328 -0.00215 1.91826 A17 1.89317 0.00338 0.00121 0.00201 0.00330 1.89646 A18 1.87336 -0.00325 -0.00122 0.00028 -0.00100 1.87236 A19 1.96614 -0.00899 -0.00359 -0.00505 -0.00869 1.95745 A20 1.93201 0.00140 0.00053 0.00569 0.00622 1.93823 A21 1.91168 0.00556 0.00223 -0.00007 0.00201 1.91369 A22 1.88433 0.00690 0.00277 0.01006 0.01287 1.89720 A23 1.87922 -0.00339 -0.00134 -0.01275 -0.01412 1.86510 A24 1.88810 -0.00139 -0.00055 0.00198 0.00146 1.88956 A25 1.97480 -0.00649 -0.00244 -0.00472 -0.00724 1.96755 A26 1.91120 -0.00023 -0.00036 0.00663 0.00626 1.91746 A27 1.92904 0.00418 0.00159 -0.00245 -0.00104 1.92800 A28 1.87573 0.00732 0.00304 0.01229 0.01536 1.89109 A29 1.88014 -0.00425 -0.00165 -0.01475 -0.01647 1.86367 A30 1.89037 -0.00028 -0.00007 0.00348 0.00348 1.89385 A31 2.04958 -0.00886 -0.00327 -0.00273 -0.00606 2.04353 A32 2.31534 0.00054 -0.00078 0.00183 0.00108 2.31642 A33 1.91825 0.00832 0.00405 0.00091 0.00498 1.92323 A34 2.14065 0.00012 0.00042 -0.00135 -0.00091 2.13974 A35 2.06077 -0.00004 -0.00040 0.00182 0.00136 2.06213 A36 2.08176 -0.00008 -0.00001 -0.00046 -0.00045 2.08132 A37 2.15352 0.01853 0.00764 0.00600 0.01362 2.16714 A38 1.85722 -0.01061 -0.00493 -0.00039 -0.00532 1.85190 A39 2.27244 -0.00792 -0.00271 -0.00563 -0.00835 2.26409 A40 2.00040 -0.00240 -0.00101 -0.00315 -0.00417 1.99623 A41 1.91915 -0.00480 -0.00223 -0.00425 -0.00647 1.91268 A42 1.91023 0.00358 0.00144 0.00317 0.00460 1.91483 A43 1.86256 0.00563 0.00257 0.00184 0.00439 1.86696 A44 1.88730 -0.00276 -0.00102 -0.00490 -0.00592 1.88138 A45 1.88011 0.00097 0.00034 0.00799 0.00835 1.88846 A46 1.80261 -0.00420 -0.00177 -0.00151 -0.00328 1.79933 A47 1.94408 0.00481 0.00197 0.00017 0.00206 1.94614 A48 1.95639 -0.00099 -0.00023 -0.00179 -0.00205 1.95434 A49 1.97302 -0.00401 -0.00156 -0.00932 -0.01088 1.96214 A50 1.91763 0.00112 0.00039 -0.00046 -0.00006 1.91757 A51 1.87159 0.00295 0.00110 0.01200 0.01310 1.88469 A52 1.81117 0.00022 -0.00006 0.00105 0.00098 1.81215 A53 1.97616 -0.00457 -0.00183 -0.00850 -0.01032 1.96584 A54 1.90405 -0.00076 -0.00026 -0.00151 -0.00175 1.90230 A55 1.96938 0.00310 0.00133 0.00048 0.00180 1.97118 A56 1.91082 -0.00295 -0.00107 -0.00496 -0.00605 1.90477 A57 1.89036 0.00456 0.00174 0.01260 0.01434 1.90470 A58 2.00413 0.00326 0.00107 0.00097 0.00205 2.00618 A59 1.80898 0.00305 0.00161 0.00176 0.00336 1.81235 A60 1.91360 -0.00229 -0.00089 -0.00198 -0.00291 1.91069 A61 1.94071 -0.00687 -0.00308 -0.00770 -0.01077 1.92995 A62 1.90344 -0.00081 -0.00020 -0.00370 -0.00389 1.89955 A63 1.88858 0.00390 0.00161 0.01174 0.01335 1.90192 A64 1.98586 -0.01210 -0.00499 -0.00901 -0.01397 1.97188 A65 1.91711 -0.00147 -0.00069 -0.00187 -0.00251 1.91460 A66 1.88354 0.00436 0.00159 0.00319 0.00479 1.88833 A67 1.93845 0.01094 0.00454 0.00576 0.01024 1.94870 A68 1.87543 0.00164 0.00089 0.00159 0.00246 1.87789 A69 1.85767 -0.00292 -0.00115 0.00103 -0.00017 1.85750 A70 2.04197 -0.02481 -0.01051 -0.00749 -0.01802 2.02395 A71 2.13516 0.00197 -0.00297 0.01124 0.00825 2.14341 A72 2.10604 0.02284 0.01348 -0.00369 0.00976 2.11580 A73 2.08886 -0.00113 -0.00038 -0.00114 -0.00153 2.08733 A74 2.10316 0.00062 0.00023 0.00055 0.00078 2.10394 A75 2.09115 0.00051 0.00015 0.00060 0.00075 2.09190 A76 1.89836 0.00385 0.00185 0.00185 0.00369 1.90205 A77 1.89154 0.00302 0.00127 0.00214 0.00340 1.89495 A78 1.87182 -0.00288 -0.00121 -0.00199 -0.00322 1.86860 A79 2.11353 -0.00976 -0.00426 -0.00386 -0.00811 2.10541 A80 2.03489 -0.02579 -0.01106 -0.00856 -0.01956 2.01534 A81 1.83371 -0.00254 -0.00165 -0.00095 -0.00262 1.83108 A82 1.85298 0.00145 0.00189 -0.00212 -0.00024 1.85274 A83 2.23283 0.00177 0.00001 0.00212 0.00213 2.23496 A84 2.19737 -0.00322 -0.00189 0.00000 -0.00189 2.19548 A85 1.85211 0.00749 0.00287 0.00636 0.00923 1.86134 A86 1.85113 0.00586 0.00211 0.00548 0.00760 1.85872 A87 2.06065 -0.02613 -0.00843 -0.02830 -0.03673 2.02393 A88 1.85512 -0.00618 -0.00303 0.00074 -0.00229 1.85283 A89 2.00994 -0.00362 -0.00131 -0.03649 -0.04191 1.96803 A90 1.98238 -0.00397 -0.00134 -0.03735 -0.04278 1.93960 A91 1.98654 -0.00099 -0.00056 -0.03400 -0.03883 1.94771 D1 -3.05759 -0.00225 -0.00083 -0.05975 -0.06013 -3.11771 D2 0.89068 0.00733 0.00292 0.07060 0.07288 0.96356 D3 1.13009 -0.00469 -0.00184 -0.06487 -0.06617 1.06392 D4 -1.20483 0.00489 0.00191 0.06548 0.06684 -1.13799 D5 -0.96954 -0.00741 -0.00293 -0.07098 -0.07328 -1.04282 D6 2.97872 0.00217 0.00082 0.05937 0.05973 3.03846 D7 0.00299 0.00029 0.00014 0.00140 0.00153 0.00452 D8 -3.14121 0.00036 0.00015 0.00259 0.00273 -3.13848 D9 -0.00824 0.00020 0.00006 0.00237 0.00242 -0.00582 D10 3.13595 0.00013 0.00005 0.00119 0.00123 3.13718 D11 -0.01109 0.00028 0.00015 0.00158 0.00173 -0.00936 D12 3.13601 0.00035 0.00015 0.00211 0.00226 3.13827 D13 0.02135 -0.00072 -0.00032 -0.00525 -0.00558 0.01577 D14 -3.11711 -0.00066 -0.00029 -0.00505 -0.00533 -3.12244 D15 -3.12584 -0.00075 -0.00030 -0.00575 -0.00606 -3.13189 D16 0.01889 -0.00069 -0.00027 -0.00554 -0.00581 0.01308 D17 -3.09506 -0.00456 -0.00179 -0.06789 -0.06967 3.11845 D18 -0.98335 -0.00091 -0.00033 -0.05439 -0.05471 -1.03807 D19 1.09713 0.00174 0.00070 -0.04847 -0.04775 1.04939 D20 1.05115 -0.00197 -0.00076 -0.05938 -0.06012 0.99103 D21 -3.12033 0.00168 0.00070 -0.04588 -0.04516 3.11769 D22 -1.03984 0.00433 0.00173 -0.03996 -0.03820 -1.07804 D23 -0.99264 -0.00532 -0.00212 -0.06529 -0.06745 -1.06010 D24 1.11906 -0.00168 -0.00066 -0.05179 -0.05250 1.06657 D25 -3.08363 0.00098 0.00037 -0.04587 -0.04553 -3.12916 D26 3.09642 -0.00120 -0.00043 0.01018 0.00971 3.10613 D27 -1.00143 0.00305 0.00129 0.00955 0.01085 -0.99058 D28 1.01700 0.00122 0.00043 0.01155 0.01197 1.02897 D29 -1.05790 -0.00244 -0.00094 0.00445 0.00350 -1.05440 D30 1.12744 0.00180 0.00078 0.00382 0.00464 1.13208 D31 -3.13732 -0.00003 -0.00007 0.00581 0.00576 -3.13156 D32 0.98657 -0.00272 -0.00107 0.00411 0.00300 0.98957 D33 -3.11127 0.00152 0.00064 0.00348 0.00414 -3.10713 D34 -1.09284 -0.00031 -0.00021 0.00548 0.00526 -1.08758 D35 0.92120 0.00615 0.00232 0.08173 0.08356 1.00476 D36 -3.02897 -0.00482 -0.00179 -0.05047 -0.05190 -3.08087 D37 -1.21752 0.00540 0.00201 0.07077 0.07234 -1.14518 D38 1.11550 -0.00558 -0.00209 -0.06144 -0.06312 1.05237 D39 3.03086 0.00522 0.00192 0.06988 0.07146 3.10231 D40 -0.91931 -0.00576 -0.00219 -0.06232 -0.06401 -0.98332 D41 -3.03356 -0.00320 -0.00123 -0.08110 -0.08230 -3.11586 D42 1.15177 -0.00529 -0.00220 -0.07817 -0.08038 1.07139 D43 -0.91023 -0.00576 -0.00217 -0.08729 -0.08946 -0.99968 D44 -0.94168 0.00168 0.00079 -0.06398 -0.06317 -1.00485 D45 -3.03954 -0.00041 -0.00018 -0.06105 -0.06125 -3.10079 D46 1.18165 -0.00088 -0.00015 -0.07016 -0.07032 1.11132 D47 1.13947 0.00376 0.00145 -0.05704 -0.05557 1.08390 D48 -0.95839 0.00167 0.00048 -0.05411 -0.05365 -1.01203 D49 -3.02039 0.00120 0.00051 -0.06323 -0.06272 -3.08311 D50 -3.01157 -0.00464 -0.00177 -0.06750 -0.06889 -3.08045 D51 0.92570 0.00602 0.00226 0.06218 0.06392 0.98962 D52 1.15956 -0.00533 -0.00191 -0.08132 -0.08281 1.07675 D53 -1.18637 0.00533 0.00212 0.04837 0.05000 -1.13637 D54 -0.87394 -0.00660 -0.00257 -0.08416 -0.08617 -0.96011 D55 3.06332 0.00407 0.00147 0.04552 0.04664 3.10996 D56 3.11903 0.00050 0.00018 0.00403 0.00422 3.12325 D57 -0.01934 0.00013 0.00004 0.00136 0.00141 -0.01794 D58 -0.02781 0.00062 0.00025 0.00509 0.00534 -0.02248 D59 3.11700 0.00026 0.00011 0.00242 0.00252 3.11953 D60 0.01476 0.00041 0.00018 0.00248 0.00272 0.01748 D61 -3.12947 -0.00073 -0.00031 -0.00501 -0.00533 -3.13480 D62 -3.12272 0.00033 0.00013 0.00165 0.00185 -3.12087 D63 0.01623 -0.00082 -0.00035 -0.00585 -0.00620 0.01003 D64 -3.13999 0.00019 0.00005 0.00164 0.00172 -3.13827 D65 -0.00335 0.00027 0.00010 0.00263 0.00276 -0.00059 D66 3.04008 0.00148 0.00057 0.00901 0.00959 3.04967 D67 -0.10881 0.00158 0.00060 0.00981 0.01042 -0.09839 D68 -0.10477 0.00185 0.00072 0.01172 0.01243 -0.09234 D69 3.02952 0.00195 0.00075 0.01252 0.01326 3.04278 D70 0.01128 -0.00030 -0.00012 -0.00317 -0.00329 0.00799 D71 -3.12720 -0.00066 -0.00027 -0.00575 -0.00601 -3.13321 D72 -0.00109 -0.00066 -0.00026 -0.00432 -0.00460 -0.00569 D73 -3.13937 0.00077 0.00035 0.00508 0.00544 -3.13393 D74 -0.02190 0.00103 0.00045 0.00653 0.00695 -0.01494 D75 3.11664 0.00099 0.00042 0.00633 0.00672 3.12336 D76 3.11681 -0.00016 -0.00008 -0.00165 -0.00166 3.11515 D77 -0.02784 -0.00021 -0.00011 -0.00184 -0.00189 -0.02973 D78 -2.33427 0.00127 0.00060 0.00327 0.00387 -2.33040 D79 1.82608 0.00610 0.00250 0.01522 0.01774 1.84382 D80 -0.27106 -0.00035 -0.00009 0.00097 0.00090 -0.27016 D81 -0.20531 -0.00228 -0.00101 -0.00282 -0.00384 -0.20914 D82 -2.32814 0.00255 0.00090 0.00913 0.01003 -2.31810 D83 1.85791 -0.00389 -0.00170 -0.00512 -0.00681 1.85110 D84 1.81311 0.00034 0.00020 0.00499 0.00517 1.81827 D85 -0.30973 0.00517 0.00210 0.01694 0.01904 -0.29069 D86 -2.40686 -0.00127 -0.00050 0.00269 0.00219 -2.40467 D87 2.76980 -0.00089 -0.00037 -0.00634 -0.00671 2.76308 D88 0.59036 0.00137 0.00057 -0.00103 -0.00043 0.58993 D89 -1.43287 0.00128 0.00031 -0.00019 0.00010 -1.43278 D90 -0.21865 0.00031 0.00018 0.00526 0.00543 -0.21323 D91 -2.35992 -0.00105 -0.00038 0.00879 0.00839 -2.35154 D92 1.81692 -0.00331 -0.00120 -0.00058 -0.00181 1.81511 D93 1.88456 0.00136 0.00060 -0.00039 0.00023 1.88479 D94 -0.25671 -0.00001 0.00004 0.00314 0.00319 -0.25352 D95 -2.36305 -0.00226 -0.00078 -0.00623 -0.00700 -2.37005 D96 -2.30870 0.00324 0.00123 0.00840 0.00964 -2.29906 D97 1.83321 0.00188 0.00068 0.01193 0.01261 1.84582 D98 -0.27313 -0.00038 -0.00015 0.00256 0.00241 -0.27072 D99 -1.01806 -0.00480 -0.00196 -0.03278 -0.03477 -1.05283 D100 -3.03861 -0.00012 -0.00004 -0.02501 -0.02508 -3.06369 D101 1.12841 -0.00106 -0.00032 -0.02688 -0.02714 1.10126 D102 2.69224 -0.00232 -0.00099 -0.01391 -0.01489 2.67735 D103 0.57194 0.00223 0.00110 -0.00614 -0.00503 0.56691 D104 -1.44119 -0.00281 -0.00118 -0.01966 -0.02082 -1.46201 D105 -1.44520 -0.00602 -0.00251 -0.02335 -0.02586 -1.47106 D106 2.71768 -0.00147 -0.00042 -0.01558 -0.01599 2.70169 D107 0.70454 -0.00651 -0.00269 -0.02909 -0.03178 0.67277 D108 0.66142 -0.00024 -0.00017 -0.01049 -0.01067 0.65075 D109 -1.45888 0.00432 0.00192 -0.00271 -0.00081 -1.45969 D110 2.81117 -0.00072 -0.00036 -0.01623 -0.01660 2.79457 D111 3.11069 -0.00074 -0.00037 -0.01081 -0.01115 3.09953 D112 1.05985 -0.00002 0.00004 -0.00656 -0.00650 1.05336 D113 -1.05841 -0.00147 -0.00065 -0.00937 -0.01007 -1.06849 D114 -1.47717 -0.00107 -0.00052 -0.00276 -0.00329 -1.48046 D115 1.66814 -0.00101 -0.00049 -0.00252 -0.00300 1.66514 D116 0.56963 0.00013 0.00008 -0.00538 -0.00531 0.56432 D117 -2.56824 0.00019 0.00012 -0.00513 -0.00503 -2.57327 D118 2.65084 0.00022 0.00004 0.00205 0.00211 2.65294 D119 -0.48704 0.00028 0.00007 0.00230 0.00239 -0.48464 D120 -0.72812 -0.00089 -0.00038 0.00459 0.00418 -0.72394 D121 -2.89041 -0.00295 -0.00101 0.00657 0.00554 -2.88487 D122 1.30272 -0.00031 0.00006 0.00828 0.00841 1.31113 D123 -3.07170 -0.00149 -0.00058 -0.00982 -0.01043 -3.08213 D124 0.06397 0.00020 0.00018 0.00319 0.00332 0.06729 D125 1.03757 0.00105 0.00048 -0.00497 -0.00444 1.03313 D126 -2.10995 0.00274 0.00124 0.00803 0.00932 -2.10063 D127 -0.98767 -0.00229 -0.00103 -0.01023 -0.01127 -0.99894 D128 2.14800 -0.00061 -0.00027 0.00278 0.00248 2.15049 D129 3.10786 0.00277 0.00103 -0.01988 -0.01884 3.08901 D130 -1.14573 0.00307 0.00126 -0.02008 -0.01881 -1.16454 D131 -0.96305 -0.00601 -0.00260 -0.02876 -0.03138 -0.99443 D132 1.06655 -0.00571 -0.00237 -0.02896 -0.03134 1.03520 D133 1.07311 -0.00001 0.00014 -0.02325 -0.02311 1.05000 D134 3.10271 0.00029 0.00037 -0.02346 -0.02308 3.07963 D135 3.14016 0.00126 0.00049 0.00868 0.00918 -3.13385 D136 0.00438 -0.00033 -0.00017 -0.00416 -0.00434 0.00004 Item Value Threshold Converged? Maximum Force 0.057757 0.002500 NO RMS Force 0.008256 0.001667 NO Maximum Displacement 0.213537 0.010000 NO RMS Displacement 0.059474 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.252853 0.000000 3 C 6.800288 4.395140 0.000000 4 C 3.437593 9.533863 7.314658 0.000000 5 C 3.013709 8.757540 6.492120 1.538417 0.000000 6 C 2.987324 7.983721 4.956566 4.364501 3.000450 7 C 8.737969 2.703507 2.133422 8.686009 7.964461 8 C 10.090793 2.343929 3.532269 9.821160 9.175537 9 C 8.193094 2.268961 2.188350 7.958484 7.103061 10 C 4.356010 6.602029 4.185049 4.829705 3.418550 11 C 5.584233 6.477726 4.452032 6.325159 4.858079 12 C 6.552638 5.118269 3.384784 7.106635 5.768749 13 C 6.167178 4.385063 2.525571 6.226993 5.083556 14 C 4.877121 9.992349 8.373530 1.540015 2.546512 15 C 5.723828 10.981773 9.383279 2.522883 3.878803 16 N 10.863019 3.553972 4.294334 10.709225 10.160879 17 N 5.735994 8.935462 7.916696 2.467839 2.930263 18 N 10.749193 1.350324 4.434978 10.178164 9.498231 19 N 9.015001 1.343455 3.506114 8.421223 7.545456 20 N 7.958611 4.044906 1.326455 8.325749 7.631969 21 N 6.919946 3.590080 1.374447 7.021585 6.073490 22 O 6.358014 6.899585 5.660541 6.699330 5.193402 23 O 7.852177 4.737432 4.287440 8.126746 6.776271 24 O 6.922001 11.624191 10.404691 3.693632 4.895323 25 O 5.571481 11.338511 9.420932 2.780895 4.306144 26 O 4.747458 5.626123 2.876765 5.039688 3.899584 27 S 1.806610 8.576817 5.505046 2.784729 1.812471 28 H 1.090963 10.300983 6.530114 4.417585 3.930242 29 H 1.092385 10.924281 7.609761 3.774340 3.249325 30 H 1.090599 10.680092 7.279084 3.110101 3.206988 31 H 10.984358 1.056725 5.396609 10.061851 9.282842 32 H 6.043573 5.439113 1.055987 6.981075 6.158370 33 H 3.693335 9.057932 6.781293 1.094937 2.164860 34 H 3.006805 10.481056 7.950700 1.093904 2.169144 35 H 3.258315 9.427594 7.271432 2.184948 1.094386 36 H 3.917199 7.823205 5.988561 2.165290 1.091888 37 H 3.187723 8.763644 5.953058 4.657375 3.230721 38 H 3.106904 8.147407 4.666781 5.131429 3.910055 39 H 4.640525 6.662937 4.865456 4.377919 2.949681 40 H 5.506083 7.286941 4.841951 6.817890 5.345166 41 H 6.708632 5.429629 3.092708 7.692230 6.388174 42 H 6.611784 4.066270 3.344529 6.115749 5.015402 43 H 5.019106 10.597627 8.999396 2.152257 2.756034 44 H 11.818778 3.845085 5.254006 11.552372 11.025716 45 H 10.565559 4.354431 4.120495 10.614590 10.113651 46 H 6.653380 9.465809 8.798259 3.353938 3.846867 47 H 5.951166 8.461920 7.507220 2.706172 3.313694 48 H 5.929477 7.782493 6.313281 6.351307 4.824100 49 H 8.440031 3.954364 3.967853 8.648329 7.379019 50 H 7.544992 12.306355 11.083411 4.414924 5.718010 6 7 8 9 10 6 C 0.000000 7 C 6.806454 0.000000 8 C 8.178296 1.412708 0.000000 9 C 5.987116 1.398352 2.397930 0.000000 10 C 1.535698 5.756379 7.065897 4.750939 0.000000 11 C 2.597200 5.853657 7.105316 4.778575 1.554526 12 C 3.680344 4.497599 5.691087 3.432284 2.424869 13 C 3.627797 3.604602 4.849853 2.490573 2.285536 14 C 5.545369 9.512022 10.538608 8.689851 5.776796 15 C 6.844873 10.449602 11.408002 9.742277 7.146481 16 N 9.153185 2.409370 1.333807 3.643065 8.156256 17 N 5.689611 8.783595 9.701820 7.880759 5.518474 18 N 8.659971 2.368217 1.347671 2.685926 7.391427 19 N 6.662917 2.419712 2.798122 1.339834 5.264400 20 N 6.270049 1.364071 2.543845 2.265596 5.478913 21 N 4.692412 2.206852 3.527747 1.362875 3.561828 22 O 3.472004 6.788281 7.921683 5.562566 2.462790 23 O 4.919444 4.818196 5.764590 3.641882 3.569029 24 O 7.894997 11.332889 12.216643 10.571056 8.089754 25 O 7.101022 10.552519 11.519120 9.988604 7.541392 26 O 2.420987 4.474118 5.809492 3.605798 1.426248 27 S 1.815385 7.299153 8.626805 6.610469 2.794391 28 H 3.129108 8.566840 9.942167 8.142711 4.548487 29 H 3.251191 9.549123 10.913929 8.904377 4.682904 30 H 3.913266 9.137386 10.443135 8.665900 5.148523 31 H 8.647463 3.760089 3.284331 3.227142 7.202145 32 H 4.411508 3.153174 4.525950 3.203840 3.949550 33 H 4.596747 8.076394 9.167361 7.479502 4.950778 34 H 4.663867 9.464094 10.644495 8.798252 5.420917 35 H 3.194885 8.768898 9.993059 7.818469 3.715904 36 H 3.132260 7.261377 8.411072 6.311569 3.024104 37 H 1.094379 7.759100 9.116787 6.858717 2.167504 38 H 1.092880 6.672239 8.078052 6.020749 2.174034 39 H 2.167961 6.187240 7.406506 5.059398 1.097576 40 H 2.646280 6.421828 7.710812 5.489359 2.212788 41 H 3.973925 4.383598 5.612327 3.599450 3.032522 42 H 4.119878 3.939842 4.998776 2.637635 2.646473 43 H 5.653664 10.205518 11.268904 9.294888 5.963005 44 H 10.080030 3.290514 2.009548 4.406812 9.035086 45 H 9.042308 2.618484 2.018334 3.991753 8.184074 46 H 6.594654 9.537567 10.380485 8.597783 6.364984 47 H 5.917641 8.251163 9.104174 7.453003 5.663877 48 H 3.240877 7.586011 8.762815 6.382379 2.605931 49 H 5.587799 4.135611 4.958773 3.034761 4.223550 50 H 8.707547 11.978644 12.826212 11.280144 8.940242 11 12 13 14 15 11 C 0.000000 12 C 1.541887 0.000000 13 C 2.428172 1.543120 0.000000 14 C 7.183867 7.961385 7.059518 0.000000 15 C 8.597294 9.308446 8.307583 1.485563 0.000000 16 N 8.238157 6.832100 6.007575 11.479998 12.256924 17 N 6.834639 7.434492 6.445697 1.477918 2.451797 18 N 7.334860 5.912909 5.128280 10.730443 11.629987 19 N 5.157523 3.843158 3.061280 8.947632 10.023972 20 N 5.693307 4.483972 3.634451 9.332126 10.241841 21 N 3.708227 2.511396 1.434714 7.905681 9.019461 22 O 1.423497 2.465386 3.348913 7.303837 8.773582 23 O 2.462718 1.416505 2.468129 8.803368 10.176326 24 O 9.475587 10.188817 9.197513 2.352528 1.286236 25 O 9.055161 9.711132 8.652524 2.387013 1.229490 26 O 2.396846 2.343293 1.432556 6.054726 7.288566 27 S 4.223261 5.088167 4.537014 4.177756 5.307140 28 H 5.627902 6.495700 6.206517 5.901342 6.720833 29 H 5.771990 6.929714 6.719871 5.031605 5.923605 30 H 6.487565 7.366143 6.803178 4.539497 5.134448 31 H 7.010730 5.713989 5.077249 10.385031 11.376042 32 H 4.326532 3.541539 2.859221 8.177973 9.178368 33 H 6.497306 7.066720 6.011275 2.172300 2.784646 34 H 6.890414 7.774102 6.994058 2.155512 2.736606 35 H 4.961296 6.086109 5.636303 2.802327 4.178328 36 H 4.434249 5.182178 4.380996 2.785072 4.178162 37 H 2.828306 4.197458 4.411736 5.707669 7.051455 38 H 2.871786 3.742996 3.825326 6.433228 7.650377 39 H 2.159655 3.021721 2.699048 5.082649 6.505789 40 H 1.097057 2.175026 3.253045 7.794513 9.192537 41 H 2.163843 1.097118 2.166748 8.684501 9.992979 42 H 2.857147 2.171452 1.097577 6.724863 7.980810 43 H 7.262895 8.205095 7.476870 1.097705 2.097081 44 H 9.072112 7.635294 6.843685 12.259479 13.009621 45 H 8.341358 6.993419 6.157115 11.482856 12.219064 46 H 7.596303 8.198380 7.240601 2.050683 2.635222 47 H 7.027727 7.439262 6.286456 2.046736 2.647319 48 H 1.941874 3.287031 4.044513 6.931335 8.411881 49 H 3.284667 1.934532 2.616482 9.332728 10.652593 50 H 10.352570 11.035694 9.999104 3.202280 1.894513 16 17 18 19 20 16 N 0.000000 17 N 10.703715 0.000000 18 N 2.313422 9.743690 0.000000 19 N 4.131066 7.961475 2.383799 0.000000 20 N 3.059220 8.803296 3.693465 3.546688 0.000000 21 N 4.615846 7.271342 4.028351 2.446735 2.247515 22 O 9.139637 6.844599 7.932281 5.621548 6.837588 23 O 6.977512 8.105882 5.696787 3.594152 5.145916 24 O 13.094220 2.885462 12.328034 10.721842 11.234626 25 O 12.262429 3.415195 11.863245 10.403959 10.222270 26 O 6.842555 5.688070 6.258147 4.336977 4.142438 27 S 9.512692 4.609183 9.164345 7.326955 6.704703 28 H 10.635993 6.686791 10.703516 9.078782 7.659485 29 H 11.745871 5.972760 11.508152 9.647090 8.821717 30 H 11.156035 5.556996 11.122105 9.494712 8.349951 31 H 4.379297 9.230462 2.066744 2.059525 5.100243 32 H 5.161310 7.905438 5.482669 4.489299 2.102211 33 H 9.974519 2.755352 9.589166 8.016267 7.685275 34 H 11.482726 3.405286 11.081801 9.346265 8.983671 35 H 11.030158 3.288948 10.254872 8.180318 8.467522 36 H 9.457757 2.575811 8.627629 6.631527 7.089288 37 H 10.133204 5.939288 9.525262 7.424802 7.276413 38 H 8.955257 6.640632 8.695415 6.857234 5.961187 39 H 8.562633 4.675764 7.574703 5.345435 6.090703 40 H 8.762294 7.612431 8.050370 5.994731 6.090153 41 H 6.622017 8.264193 6.020054 4.253597 4.147632 42 H 6.247463 5.917297 5.015771 2.744759 4.272325 43 H 12.266867 2.075274 11.418189 9.501672 10.035751 44 H 0.982359 11.422069 2.499982 4.673083 4.035718 45 H 0.981676 10.817196 3.206576 4.727265 2.801620 46 H 11.399959 1.020032 10.321061 8.554260 9.649485 47 H 10.041515 1.021411 9.175961 7.569253 8.283577 48 H 9.966323 6.614049 8.810727 6.487534 7.546952 49 H 6.159079 8.570679 4.852332 2.927926 4.613624 50 H 13.649550 3.748754 12.957302 11.449461 11.862018 21 22 23 24 25 21 N 0.000000 22 O 4.707788 0.000000 23 O 3.216798 2.650826 0.000000 24 O 9.940557 9.503070 10.944305 0.000000 25 O 9.232505 9.400844 10.688813 2.192197 0.000000 26 O 2.356994 3.504849 3.586547 8.282020 7.546553 27 S 5.388944 4.989168 6.333841 6.460701 5.403504 28 H 6.829757 6.567592 7.854920 7.945106 6.482271 29 H 7.619109 6.360059 8.157068 7.029678 5.894664 30 H 7.454253 7.252507 8.666368 6.365736 4.794998 31 H 4.481145 7.239644 5.123194 11.921488 11.816574 32 H 2.150278 5.663093 4.676809 10.274193 9.139536 33 H 6.603137 7.033867 8.128032 4.005350 2.729773 34 H 7.780858 7.309700 8.868481 3.933019 2.709127 35 H 6.771066 5.063273 7.006399 5.045769 4.755296 36 H 5.395059 4.689347 6.069696 5.069288 4.737488 37 H 5.597031 3.336578 5.279390 8.028695 7.402359 38 H 4.667423 3.995452 5.080312 8.763316 7.773535 39 H 4.045841 2.451727 3.867285 7.340445 7.049056 40 H 4.349189 2.047986 3.091514 10.125812 9.581523 41 H 2.628752 3.275326 2.056406 10.946994 10.292271 42 H 2.068798 3.345862 2.591961 8.754032 8.446163 43 H 8.463071 7.221757 8.994734 2.605618 3.084697 44 H 5.486103 9.905764 7.656360 13.799166 13.031779 45 H 4.726140 9.358711 7.310706 13.120192 12.133779 46 H 8.079987 7.461417 8.755879 2.577794 3.751762 47 H 6.931336 7.182006 8.136171 3.165558 3.351109 48 H 5.443117 0.974531 3.619490 9.126996 9.064311 49 H 2.915532 3.611379 0.975339 11.425199 11.120226 50 H 10.676166 10.418112 11.811358 0.937524 2.343352 26 27 28 29 30 26 O 0.000000 27 S 3.134866 0.000000 28 H 4.814770 2.384721 0.000000 29 H 5.348177 2.419670 1.786406 0.000000 30 H 5.373080 2.390788 1.781942 1.786135 0.000000 31 H 6.352282 9.259833 11.097894 11.604884 11.415457 32 H 2.735703 4.935553 5.661861 6.871331 6.546736 33 H 4.844529 2.945087 4.514156 4.294286 3.249703 34 H 5.709186 2.985262 4.026356 3.235593 2.466588 35 H 4.521418 2.398905 4.226641 3.117740 3.579652 36 H 3.390832 2.371790 4.713348 4.224223 4.165159 37 H 3.364559 2.396731 3.430227 3.069943 4.187704 38 H 2.671317 2.373936 2.855344 3.479430 4.074040 39 H 2.053478 2.966357 5.062973 4.874903 5.327563 40 H 3.055221 4.439346 5.390094 5.617707 6.498703 41 H 2.780535 5.426755 6.471169 7.133730 7.548693 42 H 2.068637 4.866446 6.812916 7.110346 7.183766 43 H 6.478644 4.456227 6.093484 4.933348 4.792228 44 H 7.742490 10.442484 11.608899 12.698465 12.099538 45 H 6.829672 9.334241 10.266292 11.487539 10.827583 46 H 6.584572 5.581217 7.635124 6.807437 6.452770 47 H 5.573988 4.762513 6.821662 6.356900 5.696525 48 H 3.893074 4.708037 6.214400 5.784554 6.843255 49 H 3.931714 6.897602 8.395018 8.836674 9.204781 50 H 9.070797 7.199357 8.544009 7.677494 6.892185 31 32 33 34 35 31 H 0.000000 32 H 6.427793 0.000000 33 H 9.637981 6.473912 0.000000 34 H 11.050541 7.495248 1.762673 0.000000 35 H 9.894148 6.923127 3.080405 2.527589 0.000000 36 H 8.293508 5.822497 2.504256 3.068485 1.771685 37 H 9.357285 5.426315 5.114203 4.849073 3.042150 38 H 8.895740 3.951296 5.236505 5.317381 4.172614 39 H 7.141913 4.776070 4.610065 5.095256 3.161740 40 H 7.868993 4.530667 7.026797 7.238622 5.369134 41 H 6.130941 3.106180 7.591428 8.271493 6.743133 42 H 4.588534 3.821506 5.940210 6.994883 5.534097 43 H 10.948761 8.774852 3.063022 2.478380 2.561636 44 H 4.492032 6.136888 10.809606 12.352674 11.891438 45 H 5.250782 4.845357 9.840082 11.319010 11.014731 46 H 9.664260 8.843516 3.689925 4.175944 4.029286 47 H 8.789426 7.548550 2.568989 3.690379 3.929543 48 H 8.123937 6.198238 6.820693 6.871511 4.513001 49 H 4.373865 4.529498 8.540100 9.424771 7.712992 50 H 12.607688 10.945187 4.612556 4.539043 5.904408 36 37 38 39 40 36 H 0.000000 37 H 3.485723 0.000000 38 H 4.103036 1.775226 0.000000 39 H 2.333445 2.524239 3.076251 0.000000 40 H 5.116950 2.707565 2.591156 2.999014 0.000000 41 H 5.920231 4.539785 3.723111 3.854085 2.288914 42 H 4.139958 4.796557 4.553954 2.601147 3.865555 43 H 3.107611 5.603090 6.597488 5.213639 7.819080 44 H 10.285902 11.046772 9.906710 9.396404 9.619525 45 H 9.496729 10.055840 8.754006 8.675689 8.783213 46 H 3.490342 6.763534 7.579139 5.448242 8.405046 47 H 2.866469 6.336977 6.784358 4.911162 7.840768 48 H 4.469314 2.820996 3.874572 2.478532 2.290473 49 H 6.627976 6.066256 5.668212 4.552585 3.876072 50 H 5.927629 8.866868 9.536400 8.222089 10.992753 41 42 43 44 45 41 H 0.000000 42 H 3.051100 0.000000 43 H 8.959443 7.130186 0.000000 44 H 7.452741 7.002259 13.054957 0.000000 45 H 6.678043 6.531578 12.293648 1.699679 0.000000 46 H 9.081639 6.614947 2.350132 12.072171 11.567249 47 H 8.225966 5.766637 2.923796 10.739035 10.140130 48 H 4.013182 4.045208 6.726501 10.757373 10.143292 49 H 2.287033 2.753781 9.612573 6.792217 6.546991 50 H 11.770852 9.569172 3.484699 14.338067 13.651714 46 47 48 49 50 46 H 0.000000 47 H 1.641696 0.000000 48 H 7.211822 7.069210 0.000000 49 H 9.222427 8.496120 4.578528 0.000000 50 H 3.418404 3.885994 10.048193 12.266018 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.596741 1.994227 2.581209 2 6 0 -4.875871 -1.860497 -1.717274 3 6 0 -2.848034 0.009181 1.704632 4 6 0 4.327664 -0.566849 0.407804 5 6 0 3.377461 0.550906 -0.055301 6 6 0 1.297921 2.555176 0.757788 7 6 0 -4.315891 -1.292066 0.865797 8 6 0 -5.356597 -2.194531 0.552379 9 6 0 -3.605171 -0.742784 -0.205909 10 6 0 0.281796 1.988772 -0.244731 11 6 0 -0.734190 3.032660 -0.787522 12 6 0 -2.085541 2.299923 -0.667681 13 6 0 -1.687627 0.836957 -0.380254 14 6 0 5.052207 -1.224747 -0.781251 15 6 0 6.014240 -2.277028 -0.364005 16 7 0 -6.090699 -2.797892 1.488376 17 7 0 4.058803 -1.744857 -1.743994 18 7 0 -5.608174 -2.448473 -0.747021 19 7 0 -3.864285 -1.005089 -1.494013 20 7 0 -3.831371 -0.812475 2.047289 21 7 0 -2.664196 0.075406 0.344146 22 8 0 -0.434818 3.403719 -2.128802 23 8 0 -2.884719 2.436718 -1.829185 24 8 0 6.701591 -2.817621 -1.307251 25 8 0 6.151566 -2.627901 0.806326 26 8 0 -0.477126 0.953512 0.376923 27 16 0 2.488103 1.309458 1.329868 28 1 0 2.988170 2.407288 3.386952 29 1 0 4.225893 2.778061 2.153333 30 1 0 4.221921 1.190434 2.971689 31 1 0 -5.113317 -2.089285 -2.721238 32 1 0 -2.268395 0.547274 2.404335 33 1 0 3.759875 -1.321305 0.962149 34 1 0 5.077219 -0.157276 1.091210 35 1 0 3.922792 1.332961 -0.592595 36 1 0 2.623075 0.136509 -0.727160 37 1 0 1.854367 3.378021 0.298486 38 1 0 0.787200 2.935015 1.646198 39 1 0 0.810781 1.557223 -1.104157 40 1 0 -0.749681 3.945342 -0.178994 41 1 0 -2.633262 2.699728 0.194772 42 1 0 -1.469022 0.324642 -1.325993 43 1 0 5.619219 -0.447450 -1.309707 44 1 0 -6.853189 -3.356800 1.221428 45 1 0 -5.871639 -2.691999 2.439421 46 1 0 4.549323 -2.132874 -2.549785 47 1 0 3.550653 -2.513748 -1.303687 48 1 0 0.459270 3.791286 -2.118317 49 1 0 -3.692127 1.912275 -1.673179 50 1 0 7.304073 -3.486227 -1.044701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2286256 0.0734971 0.0651537 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2681.9827423944 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.96258072 A.U. after 12 cycles Convg = 0.8989D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.050108623 RMS 0.006818115 Step number 3 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00226 0.00230 0.00232 0.00298 0.00304 Eigenvalues --- 0.00312 0.00347 0.00723 0.00967 0.01159 Eigenvalues --- 0.01231 0.01343 0.01389 0.01395 0.01830 Eigenvalues --- 0.02041 0.02094 0.02167 0.02218 0.02222 Eigenvalues --- 0.02264 0.02315 0.02362 0.02383 0.02404 Eigenvalues --- 0.02892 0.02894 0.03011 0.03546 0.03675 Eigenvalues --- 0.04004 0.04012 0.04137 0.04211 0.04357 Eigenvalues --- 0.04529 0.04779 0.04829 0.04989 0.05222 Eigenvalues --- 0.05242 0.05275 0.05323 0.05352 0.05961 Eigenvalues --- 0.06032 0.06200 0.06768 0.07208 0.07542 Eigenvalues --- 0.07835 0.08085 0.08580 0.09247 0.09320 Eigenvalues --- 0.10395 0.12030 0.12738 0.12893 0.13426 Eigenvalues --- 0.15532 0.15793 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16453 0.16966 0.17229 Eigenvalues --- 0.17532 0.17916 0.18949 0.19260 0.20083 Eigenvalues --- 0.21962 0.21994 0.22236 0.23619 0.23872 Eigenvalues --- 0.24757 0.24998 0.24999 0.24999 0.25000 Eigenvalues --- 0.25135 0.25741 0.25774 0.25950 0.25979 Eigenvalues --- 0.26740 0.27165 0.27885 0.28056 0.28153 Eigenvalues --- 0.29127 0.33897 0.34302 0.34318 0.34323 Eigenvalues --- 0.34358 0.34391 0.34477 0.34615 0.34635 Eigenvalues --- 0.34662 0.34806 0.34822 0.34862 0.34869 Eigenvalues --- 0.35469 0.37500 0.38360 0.38544 0.39822 Eigenvalues --- 0.40253 0.40980 0.41441 0.43117 0.44006 Eigenvalues --- 0.44026 0.44084 0.45067 0.49350 0.50289 Eigenvalues --- 0.50976 0.51204 0.51435 0.51808 0.52950 Eigenvalues --- 0.53781 0.55918 0.56449 0.61240 0.63861 Eigenvalues --- 0.65680 0.75532 0.87481 0.981431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.330 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.08329565 RMS(Int)= 0.00304278 Iteration 2 RMS(Cart)= 0.01062519 RMS(Int)= 0.00151634 Iteration 3 RMS(Cart)= 0.00005678 RMS(Int)= 0.00151624 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00151624 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.41400 0.00279 0.00000 0.01012 0.01012 3.42411 R2 2.06162 0.00089 0.00000 0.00297 0.00297 2.06459 R3 2.06431 0.00119 0.00000 0.00222 0.00222 2.06653 R4 2.06093 0.00064 0.00000 0.00195 0.00195 2.06288 R5 2.55174 -0.00768 0.00000 -0.01769 -0.01765 2.53409 R6 2.53876 -0.00739 0.00000 -0.00702 -0.00689 2.53187 R7 1.99692 0.02136 0.00000 0.04364 0.04364 2.04057 R8 2.50664 -0.01394 0.00000 -0.02997 -0.02999 2.47665 R9 2.59733 0.01438 0.00000 0.02517 0.02517 2.62250 R10 1.99553 0.01833 0.00000 0.03594 0.03594 2.03147 R11 2.90719 -0.00301 0.00000 -0.00924 -0.00924 2.89794 R12 2.91021 -0.00621 0.00000 -0.00543 -0.00543 2.90477 R13 2.06913 0.00050 0.00000 0.00228 0.00228 2.07141 R14 2.06718 0.00037 0.00000 0.00007 0.00007 2.06725 R15 3.42507 0.00425 0.00000 0.01447 0.01447 3.43954 R16 2.06809 0.00154 0.00000 0.00393 0.00393 2.07202 R17 2.06337 0.00119 0.00000 0.00450 0.00450 2.06787 R18 2.90205 -0.00575 0.00000 -0.01717 -0.01717 2.88488 R19 3.43058 0.00631 0.00000 0.02276 0.02276 3.45334 R20 2.06808 0.00147 0.00000 0.00245 0.00245 2.07052 R21 2.06524 0.00084 0.00000 0.00341 0.00341 2.06865 R22 2.66963 0.00190 0.00000 0.00389 0.00377 2.67340 R23 2.64250 -0.00068 0.00000 -0.00413 -0.00415 2.63836 R24 2.57772 0.01664 0.00000 0.03001 0.03000 2.60772 R25 2.52053 0.01535 0.00000 0.02245 0.02245 2.54298 R26 2.54673 -0.00557 0.00000 -0.00333 -0.00342 2.54330 R27 2.53192 -0.00814 0.00000 -0.00659 -0.00651 2.52541 R28 2.57546 0.01441 0.00000 0.03199 0.03201 2.60747 R29 2.93763 0.00431 0.00000 0.01855 0.01858 2.95621 R30 2.69522 -0.00258 0.00000 -0.00792 -0.00795 2.68727 R31 2.07412 0.00186 0.00000 0.00455 0.00455 2.07866 R32 2.91374 0.00017 0.00000 0.01606 0.01610 2.92984 R33 2.69002 -0.00568 0.00000 -0.02348 -0.02348 2.66654 R34 2.07314 0.00182 0.00000 0.00431 0.00431 2.07745 R35 2.91607 0.00076 0.00000 0.00504 0.00501 2.92109 R36 2.67681 -0.00803 0.00000 -0.02699 -0.02699 2.64981 R37 2.07325 0.00176 0.00000 0.00558 0.00558 2.07883 R38 2.71122 0.00019 0.00000 0.00291 0.00291 2.71412 R39 2.70714 0.00152 0.00000 0.00251 0.00250 2.70963 R40 2.07412 -0.00017 0.00000 -0.00017 -0.00017 2.07395 R41 2.80731 0.02112 0.00000 0.05997 0.05997 2.86728 R42 2.79286 0.00075 0.00000 -0.00810 -0.00810 2.78476 R43 2.07436 0.00144 0.00000 0.00097 0.00097 2.07533 R44 2.43063 0.05011 0.00000 0.06970 0.06970 2.50033 R45 2.32340 -0.01015 0.00000 -0.02485 -0.02485 2.29855 R46 1.85639 0.02653 0.00000 0.03918 0.03918 1.89557 R47 1.85510 0.02656 0.00000 0.03883 0.03883 1.89393 R48 1.92758 -0.00119 0.00000 -0.00231 -0.00231 1.92527 R49 1.93019 -0.00027 0.00000 -0.00026 -0.00026 1.92993 R50 1.84160 -0.00404 0.00000 -0.00751 -0.00751 1.83408 R51 1.84312 -0.00276 0.00000 -0.00468 -0.00468 1.83844 R52 1.77166 0.03754 0.00000 0.05309 0.05309 1.82476 A1 1.88889 -0.00559 0.00000 -0.01611 -0.01626 1.87263 A2 1.93275 0.00688 0.00000 0.01916 0.01923 1.95198 A3 1.89696 -0.00629 0.00000 -0.02487 -0.02499 1.87198 A4 1.91653 0.00097 0.00000 0.00883 0.00887 1.92540 A5 1.91175 0.00256 0.00000 0.00228 0.00189 1.91364 A6 1.91657 0.00131 0.00000 0.00994 0.01004 1.92661 A7 2.17267 0.02045 0.00000 0.05727 0.05741 2.23009 A8 2.05615 -0.01080 0.00000 -0.03347 -0.03354 2.02262 A9 2.05436 -0.00965 0.00000 -0.02381 -0.02388 2.03048 A10 1.96568 0.00265 0.00000 0.00980 0.00977 1.97545 A11 2.15483 0.00281 0.00000 0.02237 0.02236 2.17719 A12 2.16265 -0.00546 0.00000 -0.03222 -0.03222 2.13043 A13 1.94825 -0.01137 0.00000 -0.03205 -0.03198 1.91627 A14 1.91001 0.00445 0.00000 0.01954 0.01922 1.92923 A15 1.91691 0.00517 0.00000 0.01735 0.01731 1.93422 A16 1.91826 0.00186 0.00000 -0.00786 -0.00772 1.91053 A17 1.89646 0.00273 0.00000 0.00936 0.00955 1.90602 A18 1.87236 -0.00248 0.00000 -0.00535 -0.00557 1.86679 A19 1.95745 -0.00659 0.00000 -0.01859 -0.01863 1.93882 A20 1.93823 0.00144 0.00000 0.01526 0.01526 1.95349 A21 1.91369 0.00373 0.00000 0.00464 0.00436 1.91805 A22 1.89720 0.00462 0.00000 0.00829 0.00841 1.90561 A23 1.86510 -0.00226 0.00000 -0.01442 -0.01449 1.85061 A24 1.88956 -0.00092 0.00000 0.00441 0.00435 1.89391 A25 1.96755 -0.00535 0.00000 -0.02396 -0.02402 1.94353 A26 1.91746 0.00013 0.00000 0.01147 0.01147 1.92893 A27 1.92800 0.00332 0.00000 0.01289 0.01236 1.94036 A28 1.89109 0.00531 0.00000 0.01641 0.01658 1.90767 A29 1.86367 -0.00312 0.00000 -0.02459 -0.02461 1.83905 A30 1.89385 -0.00018 0.00000 0.00805 0.00797 1.90181 A31 2.04353 -0.00725 0.00000 -0.02225 -0.02243 2.02110 A32 2.31642 0.00069 0.00000 0.00721 0.00730 2.32372 A33 1.92323 0.00656 0.00000 0.01503 0.01511 1.93834 A34 2.13974 0.00017 0.00000 -0.00177 -0.00165 2.13808 A35 2.06213 0.00006 0.00000 0.00513 0.00490 2.06703 A36 2.08132 -0.00023 0.00000 -0.00336 -0.00325 2.07807 A37 2.16714 0.01509 0.00000 0.04764 0.04766 2.21480 A38 1.85190 -0.00839 0.00000 -0.01681 -0.01681 1.83509 A39 2.26409 -0.00671 0.00000 -0.03092 -0.03096 2.23313 A40 1.99623 -0.00132 0.00000 0.00165 0.00165 1.99788 A41 1.91268 -0.00398 0.00000 -0.01948 -0.01944 1.89323 A42 1.91483 0.00267 0.00000 0.01044 0.01048 1.92530 A43 1.86696 0.00426 0.00000 0.01053 0.01053 1.87748 A44 1.88138 -0.00231 0.00000 -0.01567 -0.01569 1.86569 A45 1.88846 0.00085 0.00000 0.01345 0.01352 1.90198 A46 1.79933 -0.00339 0.00000 -0.01228 -0.01226 1.78707 A47 1.94614 0.00388 0.00000 0.01411 0.01377 1.95991 A48 1.95434 -0.00083 0.00000 -0.00782 -0.00803 1.94630 A49 1.96214 -0.00315 0.00000 -0.02430 -0.02418 1.93795 A50 1.91757 0.00084 0.00000 -0.00051 -0.00053 1.91704 A51 1.88469 0.00234 0.00000 0.02799 0.02797 1.91266 A52 1.81215 0.00010 0.00000 0.00002 0.00001 1.81216 A53 1.96584 -0.00349 0.00000 -0.01983 -0.01981 1.94603 A54 1.90230 -0.00055 0.00000 -0.00388 -0.00386 1.89844 A55 1.97118 0.00244 0.00000 0.00778 0.00773 1.97891 A56 1.90477 -0.00239 0.00000 -0.01667 -0.01679 1.88797 A57 1.90470 0.00357 0.00000 0.03009 0.03014 1.93484 A58 2.00618 0.00252 0.00000 0.01002 0.01008 2.01626 A59 1.81235 0.00238 0.00000 0.00579 0.00578 1.81812 A60 1.91069 -0.00180 0.00000 -0.00856 -0.00860 1.90209 A61 1.92995 -0.00524 0.00000 -0.02083 -0.02081 1.90913 A62 1.89955 -0.00061 0.00000 -0.00691 -0.00686 1.89269 A63 1.90192 0.00296 0.00000 0.02221 0.02222 1.92414 A64 1.97188 -0.00978 0.00000 -0.04252 -0.04246 1.92942 A65 1.91460 -0.00057 0.00000 0.00418 0.00438 1.91898 A66 1.88833 0.00344 0.00000 0.01529 0.01518 1.90351 A67 1.94870 0.00837 0.00000 0.02756 0.02750 1.97620 A68 1.87789 0.00128 0.00000 0.00109 0.00104 1.87893 A69 1.85750 -0.00239 0.00000 -0.00364 -0.00379 1.85371 A70 2.02395 -0.02022 0.00000 -0.06336 -0.06337 1.96058 A71 2.14341 0.00128 0.00000 0.02211 0.02211 2.16552 A72 2.11580 0.01894 0.00000 0.04129 0.04129 2.15709 A73 2.08733 -0.00092 0.00000 -0.00492 -0.00492 2.08241 A74 2.10394 0.00049 0.00000 0.00228 0.00228 2.10621 A75 2.09190 0.00043 0.00000 0.00265 0.00265 2.09455 A76 1.90205 0.00312 0.00000 0.01222 0.01216 1.91422 A77 1.89495 0.00268 0.00000 0.01521 0.01516 1.91011 A78 1.86860 -0.00243 0.00000 -0.01116 -0.01127 1.85733 A79 2.10541 -0.00766 0.00000 -0.02385 -0.02396 2.08145 A80 2.01534 -0.02069 0.00000 -0.06393 -0.06361 1.95173 A81 1.83108 -0.00186 0.00000 -0.00631 -0.00638 1.82471 A82 1.85274 0.00106 0.00000 -0.00175 -0.00173 1.85101 A83 2.23496 0.00191 0.00000 0.01284 0.01282 2.24777 A84 2.19548 -0.00297 0.00000 -0.01107 -0.01109 2.18439 A85 1.86134 0.00602 0.00000 0.02821 0.02821 1.88955 A86 1.85872 0.00482 0.00000 0.02504 0.02504 1.88377 A87 2.02393 -0.02122 0.00000 -0.11523 -0.11523 1.90869 A88 1.85283 -0.00439 0.00000 -0.00584 -0.00590 1.84693 A89 1.96803 -0.00384 0.00000 -0.07898 -0.09227 1.87576 A90 1.93960 -0.00441 0.00000 -0.08614 -0.09900 1.84060 A91 1.94771 -0.00167 0.00000 -0.06637 -0.08077 1.86694 D1 -3.11771 -0.00256 0.00000 -0.09826 -0.09580 3.06968 D2 0.96356 0.00624 0.00000 0.12172 0.11890 1.08246 D3 1.06392 -0.00437 0.00000 -0.11049 -0.10787 0.95605 D4 -1.13799 0.00442 0.00000 0.10949 0.10682 -1.03117 D5 -1.04282 -0.00621 0.00000 -0.11867 -0.11582 -1.15864 D6 3.03846 0.00259 0.00000 0.10131 0.09887 3.13733 D7 0.00452 0.00022 0.00000 0.00186 0.00178 0.00630 D8 -3.13848 0.00026 0.00000 0.00268 0.00260 -3.13588 D9 -0.00582 0.00018 0.00000 0.00508 0.00500 -0.00082 D10 3.13718 0.00014 0.00000 0.00426 0.00418 3.14136 D11 -0.00936 0.00012 0.00000 -0.00344 -0.00347 -0.01283 D12 3.13827 0.00034 0.00000 0.00647 0.00670 -3.13821 D13 0.01577 -0.00040 0.00000 0.00287 0.00292 0.01868 D14 -3.12244 -0.00046 0.00000 -0.00359 -0.00359 -3.12603 D15 -3.13189 -0.00059 0.00000 -0.00687 -0.00673 -3.13862 D16 0.01308 -0.00065 0.00000 -0.01333 -0.01324 -0.00015 D17 3.11845 -0.00332 0.00000 -0.02830 -0.02832 3.09013 D18 -1.03807 -0.00098 0.00000 -0.01977 -0.01985 -1.05792 D19 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0.09274 0.09086 -3.08236 D56 3.12325 0.00042 0.00000 0.00614 0.00618 3.12943 D57 -0.01794 0.00015 0.00000 0.00318 0.00325 -0.01468 D58 -0.02248 0.00044 0.00000 0.00326 0.00329 -0.01918 D59 3.11953 0.00016 0.00000 0.00030 0.00036 3.11989 D60 0.01748 0.00039 0.00000 0.00437 0.00461 0.02209 D61 -3.13480 -0.00052 0.00000 -0.00338 -0.00340 -3.13820 D62 -3.12087 0.00039 0.00000 0.00662 0.00687 -3.11401 D63 0.01003 -0.00053 0.00000 -0.00113 -0.00114 0.00889 D64 -3.13827 0.00024 0.00000 0.00547 0.00559 -3.13268 D65 -0.00059 0.00023 0.00000 0.00268 0.00273 0.00214 D66 3.04967 0.00133 0.00000 0.02252 0.02255 3.07221 D67 -0.09839 0.00142 0.00000 0.02433 0.02436 -0.07404 D68 -0.09234 0.00161 0.00000 0.02552 0.02549 -0.06685 D69 3.04278 0.00170 0.00000 0.02733 0.02731 3.07009 D70 0.00799 -0.00027 0.00000 -0.00565 -0.00565 0.00233 D71 -3.13321 -0.00053 0.00000 -0.00851 -0.00848 3.14150 D72 -0.00569 -0.00059 0.00000 -0.00843 -0.00848 -0.01417 D73 -3.13393 0.00052 0.00000 0.00098 0.00106 -3.13288 D74 -0.01494 0.00062 0.00000 -0.00077 -0.00075 -0.01570 D75 3.12336 0.00069 0.00000 0.00556 0.00551 3.12887 D76 3.11515 -0.00018 0.00000 -0.00844 -0.00822 3.10693 D77 -0.02973 -0.00012 0.00000 -0.00211 -0.00196 -0.03168 D78 -2.33040 0.00119 0.00000 0.01152 0.01145 -2.31895 D79 1.84382 0.00499 0.00000 0.04059 0.04062 1.88444 D80 -0.27016 -0.00019 0.00000 0.00004 0.00012 -0.27004 D81 -0.20914 -0.00165 0.00000 -0.00458 -0.00463 -0.21377 D82 -2.31810 0.00216 0.00000 0.02449 0.02454 -2.29357 D83 1.85110 -0.00302 0.00000 -0.01606 -0.01596 1.83514 D84 1.81827 0.00035 0.00000 0.00859 0.00849 1.82677 D85 -0.29069 0.00416 0.00000 0.03766 0.03766 -0.25303 D86 -2.40467 -0.00102 0.00000 -0.00288 -0.00284 -2.40751 D87 2.76308 -0.00034 0.00000 0.00043 0.00045 2.76353 D88 0.58993 0.00100 0.00000 0.00364 0.00370 0.59363 D89 -1.43278 0.00109 0.00000 0.00978 0.00971 -1.42306 D90 -0.21323 0.00023 0.00000 0.00235 0.00232 -0.21090 D91 -2.35154 -0.00086 0.00000 0.00392 0.00384 -2.34770 D92 1.81511 -0.00271 0.00000 -0.01847 -0.01856 1.79655 D93 1.88479 0.00119 0.00000 -0.00068 -0.00055 1.88424 D94 -0.25352 0.00009 0.00000 0.00089 0.00097 -0.25255 D95 -2.37005 -0.00176 0.00000 -0.02150 -0.02144 -2.39149 D96 -2.29906 0.00265 0.00000 0.01841 0.01847 -2.28059 D97 1.84582 0.00156 0.00000 0.01997 0.01999 1.86580 D98 -0.27072 -0.00029 0.00000 -0.00242 -0.00241 -0.27313 D99 -1.05283 -0.00422 0.00000 -0.06246 -0.06270 -1.11553 D100 -3.06369 -0.00048 0.00000 -0.04083 -0.04091 -3.10460 D101 1.10126 -0.00114 0.00000 -0.04391 -0.04360 1.05766 D102 2.67735 -0.00184 0.00000 -0.01467 -0.01462 2.66273 D103 0.56691 0.00158 0.00000 0.00148 0.00152 0.56844 D104 -1.46201 -0.00224 0.00000 -0.02324 -0.02317 -1.48518 D105 -1.47106 -0.00468 0.00000 -0.03453 -0.03450 -1.50556 D106 2.70169 -0.00125 0.00000 -0.01838 -0.01836 2.68333 D107 0.67277 -0.00508 0.00000 -0.04310 -0.04305 0.62972 D108 0.65075 -0.00020 0.00000 -0.00283 -0.00288 0.64786 D109 -1.45969 0.00323 0.00000 0.01332 0.01326 -1.44644 D110 2.79457 -0.00060 0.00000 -0.01140 -0.01143 2.78314 D111 3.09953 -0.00074 0.00000 -0.01927 -0.01920 3.08033 D112 1.05336 -0.00013 0.00000 -0.01095 -0.01082 1.04254 D113 -1.06849 -0.00124 0.00000 -0.01626 -0.01646 -1.08495 D114 -1.48046 -0.00090 0.00000 -0.00686 -0.00683 -1.48729 D115 1.66514 -0.00097 0.00000 -0.01454 -0.01451 1.65063 D116 0.56432 0.00008 0.00000 -0.00770 -0.00778 0.55654 D117 -2.57327 0.00000 0.00000 -0.01537 -0.01545 -2.58872 D118 2.65294 0.00015 0.00000 0.00262 0.00267 2.65561 D119 -0.48464 0.00008 0.00000 -0.00506 -0.00500 -0.48965 D120 -0.72394 -0.00071 0.00000 -0.00226 -0.00231 -0.72626 D121 -2.88487 -0.00232 0.00000 -0.00645 -0.00651 -2.89138 D122 1.31113 -0.00024 0.00000 0.00079 0.00096 1.31208 D123 -3.08213 -0.00083 0.00000 0.00200 0.00179 -3.08034 D124 0.06729 0.00009 0.00000 -0.00385 -0.00405 0.06325 D125 1.03313 0.00090 0.00000 0.00755 0.00769 1.04082 D126 -2.10063 0.00182 0.00000 0.00169 0.00185 -2.09878 D127 -0.99894 -0.00159 0.00000 -0.00390 -0.00385 -1.00279 D128 2.15049 -0.00067 0.00000 -0.00975 -0.00969 2.14080 D129 3.08901 0.00220 0.00000 -0.00328 -0.00334 3.08567 D130 -1.16454 0.00248 0.00000 -0.00154 -0.00153 -1.16607 D131 -0.99443 -0.00484 0.00000 -0.03531 -0.03536 -1.02978 D132 1.03520 -0.00456 0.00000 -0.03356 -0.03355 1.00165 D133 1.05000 -0.00026 0.00000 -0.02144 -0.02143 1.02857 D134 3.07963 0.00003 0.00000 -0.01970 -0.01962 3.06001 D135 -3.13385 0.00087 0.00000 0.00176 0.00174 -3.13210 D136 0.00004 -0.00012 0.00000 0.00744 0.00746 0.00750 Item Value Threshold Converged? Maximum Force 0.050109 0.002500 NO RMS Force 0.006818 0.001667 NO Maximum Displacement 0.373811 0.010000 NO RMS Displacement 0.091263 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.173965 0.000000 3 C 6.762276 4.365360 0.000000 4 C 3.378986 9.570194 7.355414 0.000000 5 C 2.928576 8.732397 6.471732 1.533526 0.000000 6 C 2.896183 7.918876 4.919445 4.305733 2.931510 7 C 8.697174 2.675851 2.128485 8.740650 7.950154 8 C 10.057025 2.318131 3.529511 9.888963 9.169709 9 C 8.159534 2.216394 2.211096 8.015759 7.101582 10 C 4.271573 6.558488 4.182643 4.789643 3.358583 11 C 5.494280 6.446393 4.482029 6.276104 4.790876 12 C 6.483648 5.073267 3.419772 7.092087 5.721211 13 C 6.108569 4.343925 2.546748 6.240501 5.054820 14 C 4.787212 10.049470 8.421057 1.537139 2.512178 15 C 5.650107 11.105693 9.483296 2.510420 3.860063 16 N 10.852223 3.543070 4.299036 10.799555 10.171776 17 N 5.641570 9.015395 7.981567 2.465783 2.890212 18 N 10.706916 1.340982 4.434403 10.244068 9.494805 19 N 8.946342 1.339807 3.518921 8.453518 7.519937 20 N 7.914606 4.031839 1.310585 8.370096 7.606879 21 N 6.864767 3.554724 1.387765 7.049983 6.046516 22 O 6.269327 6.843865 5.667550 6.635337 5.130668 23 O 7.752712 4.722525 4.337033 8.081293 6.701944 24 O 6.851613 11.760114 10.518467 3.692912 4.870210 25 O 5.536222 11.476168 9.549048 2.773195 4.292343 26 O 4.692367 5.584827 2.872615 5.052997 3.873461 27 S 1.811963 8.454284 5.389166 2.770015 1.820127 28 H 1.092535 10.244389 6.512692 4.376710 3.861978 29 H 1.093559 10.767654 7.516159 3.670258 3.107823 30 H 1.091631 10.657404 7.291506 3.058114 3.137777 31 H 10.923958 1.079821 5.392404 10.114821 9.278686 32 H 5.973786 5.423048 1.075005 6.980658 6.097030 33 H 3.709479 9.132497 6.889979 1.096142 2.175460 34 H 2.957910 10.502726 7.972849 1.093942 2.177407 35 H 3.107082 9.374036 7.197428 2.193109 1.096468 36 H 3.850921 7.814532 5.995291 2.165939 1.094268 37 H 3.027845 8.721201 5.932455 4.528500 3.111766 38 H 3.036220 8.078145 4.624924 5.087920 3.850904 39 H 4.555880 6.632207 4.872025 4.332700 2.897168 40 H 5.406239 7.250073 4.861393 6.753872 5.265622 41 H 6.635916 5.376287 3.114296 7.672817 6.330276 42 H 6.566675 4.018655 3.359026 6.148150 5.013796 43 H 4.901796 10.629142 9.010488 2.161387 2.732881 44 H 11.824104 3.844399 5.278756 11.655299 11.049842 45 H 10.567359 4.359429 4.126425 10.720372 10.136433 46 H 6.549421 9.548250 8.857901 3.355120 3.803209 47 H 5.906842 8.576833 7.629670 2.717646 3.291074 48 H 5.888465 7.742918 6.351763 6.321622 4.807750 49 H 8.374056 3.930416 4.055184 8.631461 7.324542 50 H 7.453243 12.466396 11.198663 4.386510 5.681650 6 7 8 9 10 6 C 0.000000 7 C 6.760905 0.000000 8 C 8.133994 1.414701 0.000000 9 C 5.964556 1.396159 2.381169 0.000000 10 C 1.526611 5.739250 7.047279 4.750912 0.000000 11 C 2.599271 5.861831 7.107427 4.797796 1.564359 12 C 3.672116 4.502592 5.686517 3.443959 2.427327 13 C 3.603823 3.601764 4.841895 2.499790 2.278166 14 C 5.442095 9.586729 10.634458 8.752910 5.689318 15 C 6.765863 10.588017 11.574174 9.863906 7.094691 16 N 9.120568 2.420373 1.345689 3.641221 8.151409 17 N 5.589319 8.878661 9.818586 7.959330 5.430781 18 N 8.616966 2.371865 1.345858 2.664219 7.370905 19 N 6.610393 2.444519 2.821836 1.336391 5.228128 20 N 6.216762 1.379944 2.564250 2.288685 5.461614 21 N 4.651796 2.204455 3.523778 1.379815 3.547033 22 O 3.495510 6.769513 7.893905 5.551545 2.472487 23 O 4.891453 4.851297 5.787984 3.672596 3.548482 24 O 7.800627 11.490803 12.407527 10.698513 8.014656 25 O 7.044099 10.716288 11.710174 10.132202 7.512745 26 O 2.393444 4.457976 5.793923 3.609074 1.422041 27 S 1.827429 7.177288 8.507337 6.522420 2.775230 28 H 3.057920 8.548336 9.931046 8.133935 4.492142 29 H 3.101143 9.445208 10.815079 8.798738 4.518186 30 H 3.839379 9.153649 10.469985 8.684740 5.090222 31 H 8.605969 3.755284 3.271953 3.199897 7.177738 32 H 4.338008 3.174338 4.552096 3.237300 3.917266 33 H 4.600562 8.187611 9.286152 7.588729 4.970631 34 H 4.606589 9.500797 10.695054 8.841640 5.381427 35 H 3.056376 8.711636 9.948949 7.776097 3.593614 36 H 3.091003 7.268622 8.423662 6.328444 2.984071 37 H 1.095674 7.731838 9.090542 6.855471 2.168796 38 H 1.094683 6.623406 8.030833 5.997806 2.176267 39 H 2.169408 6.179585 7.396607 5.066429 1.099981 40 H 2.645168 6.422609 7.707054 5.503191 2.217473 41 H 3.951955 4.378508 5.600281 3.602046 3.024884 42 H 4.117088 3.927509 4.978105 2.632400 2.656547 43 H 5.526514 10.245985 11.331569 9.327312 5.848915 44 H 10.064010 3.318868 2.034409 4.415269 9.044431 45 H 9.015077 2.639140 2.047321 4.007672 8.188907 46 H 6.473817 9.634104 10.503753 8.669215 6.251694 47 H 5.862669 8.398332 9.269719 7.576984 5.621609 48 H 3.326177 7.593181 8.758591 6.396561 2.664847 49 H 5.576391 4.196766 5.000649 3.080507 4.216993 50 H 8.606597 12.148006 13.034195 11.420696 8.868916 11 12 13 14 15 11 C 0.000000 12 C 1.550406 0.000000 13 C 2.436980 1.545772 0.000000 14 C 7.071771 7.900936 7.049724 0.000000 15 C 8.525985 9.295787 8.345551 1.517298 0.000000 16 N 8.255109 6.843001 6.014566 11.606962 12.457842 17 N 6.723796 7.377155 6.442572 1.473630 2.497487 18 N 7.329653 5.897850 5.115198 10.822755 11.793247 19 N 5.129546 3.804625 3.031245 8.984332 10.123624 20 N 5.708588 4.503952 3.641601 9.397072 10.366460 21 N 3.719816 2.522975 1.436251 7.931583 9.098480 22 O 1.411074 2.442443 3.330765 7.160178 8.666871 23 O 2.442026 1.402221 2.464980 8.705796 10.129193 24 O 9.366714 10.148316 9.222724 2.361892 1.323118 25 O 9.014612 9.729122 8.714053 2.418621 1.216341 26 O 2.410938 2.351733 1.433876 6.045834 7.319106 27 S 4.223342 5.055960 4.470310 4.149695 5.279581 28 H 5.567096 6.455564 6.175073 5.831061 6.665904 29 H 5.586891 6.771677 6.581978 4.870880 5.793396 30 H 6.423831 7.333371 6.786889 4.471722 5.070764 31 H 6.991848 5.680338 5.054123 10.454730 11.512310 32 H 4.334014 3.565953 2.865780 8.181023 9.230867 33 H 6.519480 7.121895 6.083783 2.165015 2.754451 34 H 6.839637 7.754169 6.999201 2.160065 2.709800 35 H 4.813466 5.967834 5.555507 2.784171 4.178083 36 H 4.388477 5.154575 4.371473 2.747991 4.165892 37 H 2.846017 4.210577 4.405117 5.520784 6.883070 38 H 2.887689 3.744466 3.806680 6.350524 7.591440 39 H 2.158105 3.020246 2.697117 4.982232 6.440764 40 H 1.099338 2.183840 3.256217 7.664935 9.100163 41 H 2.170632 1.100070 2.158765 8.624367 9.981419 42 H 2.871294 2.167372 1.097485 6.734940 8.036431 43 H 7.108837 8.104083 7.436276 1.098219 2.125799 44 H 9.103121 7.659490 6.863223 12.399813 13.225632 45 H 8.368199 7.015870 6.177179 11.629870 12.439925 46 H 7.447208 8.108588 7.216839 2.054409 2.705417 47 H 6.972774 7.436458 6.330012 2.053389 2.691060 48 H 1.947173 3.281773 4.058799 6.804321 8.317650 49 H 3.279599 1.937188 2.627978 9.267659 10.643141 50 H 10.255417 11.008449 10.033440 3.206905 1.878866 16 17 18 19 20 16 N 0.000000 17 N 10.851976 0.000000 18 N 2.319888 9.857107 0.000000 19 N 4.166633 8.014753 2.407161 0.000000 20 N 3.084102 8.889842 3.713743 3.579342 0.000000 21 N 4.624641 7.311997 4.023312 2.440852 2.252916 22 O 9.126764 6.690888 7.896410 5.561016 6.830097 23 O 7.016085 8.011424 5.708747 3.573342 5.193117 24 O 13.329314 2.902164 12.511129 10.821792 11.383002 25 O 12.491171 3.457138 12.046284 10.522558 10.375706 26 O 6.840396 5.685166 6.242049 4.311167 4.124482 27 S 9.399502 4.563345 9.053775 7.224058 6.567452 28 H 10.645957 6.619225 10.684677 9.036587 7.635018 29 H 11.676634 5.793327 11.393397 9.495919 8.724699 30 H 11.208443 5.493881 11.139555 9.479852 8.361383 31 H 4.375535 9.319585 2.056373 2.060302 5.110676 32 H 5.200040 7.927105 5.504621 4.505183 2.116397 33 H 10.117069 2.748676 9.697960 8.094456 7.794933 34 H 11.554389 3.406736 11.132373 9.366557 9.006980 35 H 11.001837 3.266232 10.219322 8.118868 8.392676 36 H 9.487592 2.524406 8.639980 6.621059 7.091057 37 H 10.117157 5.766777 9.501901 7.390583 7.239306 38 H 8.918197 6.563966 8.649808 6.806341 5.901862 39 H 8.566803 4.566763 7.563047 5.315968 6.083938 40 H 8.772354 7.489026 8.040415 5.964530 6.094950 41 H 6.624649 8.211545 5.998836 4.214342 4.155671 42 H 6.241886 5.930585 4.989574 2.698735 4.274082 43 H 12.359108 2.069113 11.481288 9.509190 10.063146 44 H 1.003094 11.581925 2.509732 4.716014 4.082014 45 H 1.002224 10.987237 3.233261 4.778918 2.823664 46 H 11.560139 1.018809 10.440257 8.599618 9.738113 47 H 10.241124 1.021272 9.330108 7.662479 8.429056 48 H 9.978611 6.472056 8.793799 6.445899 7.568022 49 H 6.219356 8.505993 4.868008 2.902493 4.701487 50 H 13.901186 3.781198 13.163079 11.570890 12.014884 21 22 23 24 25 21 N 0.000000 22 O 4.694112 0.000000 23 O 3.243982 2.591977 0.000000 24 O 10.022198 9.342074 10.860090 0.000000 25 O 9.335686 9.322031 10.672277 2.238517 0.000000 26 O 2.342206 3.504252 3.580150 8.305068 7.599171 27 S 5.284458 5.018545 6.284503 6.442746 5.378124 28 H 6.799017 6.508432 7.788611 7.895543 6.466528 29 H 7.494516 6.173479 7.959340 6.885878 5.818571 30 H 7.448306 7.179526 8.602104 6.318225 4.767924 31 H 4.469305 7.192164 5.109965 12.064034 11.964461 32 H 2.159978 5.651604 4.714208 10.341110 9.224274 33 H 6.692178 7.025830 8.149211 3.997498 2.711218 34 H 7.794901 7.252735 8.818655 3.930888 2.680856 35 H 6.695217 4.936510 6.865097 5.030762 4.752393 36 H 5.390737 4.635701 6.012756 5.040505 4.731059 37 H 5.575526 3.390801 5.273745 7.835169 7.254465 38 H 4.626801 4.027145 5.065813 8.694335 7.740670 39 H 4.040010 2.450491 3.838198 7.244507 7.002509 40 H 4.352861 2.059072 3.081697 9.996265 9.522549 41 H 2.626888 3.261785 2.067569 10.913839 10.314635 42 H 2.065103 3.332632 2.573423 8.792632 8.517959 43 H 8.456008 7.042778 8.855114 2.598516 3.107803 44 H 5.510252 9.903882 7.707011 14.049940 13.275210 45 H 4.744811 9.358951 7.360906 13.380861 12.384578 46 H 8.109974 7.258938 8.623182 2.610757 3.814233 47 H 7.022884 7.073449 8.094274 3.186795 3.406124 48 H 5.458422 0.970554 3.557937 8.967304 9.002441 49 H 2.970706 3.550790 0.972861 11.381557 11.145726 50 H 10.765433 10.275715 11.747861 0.965620 2.318458 26 27 28 29 30 26 O 0.000000 27 S 3.063284 0.000000 28 H 4.783467 2.377773 0.000000 29 H 5.224329 2.439955 1.794209 0.000000 30 H 5.357005 2.376637 1.785256 1.794221 0.000000 31 H 6.333199 9.167184 11.061155 11.461808 11.409990 32 H 2.703749 4.783502 5.612649 6.752550 6.525823 33 H 4.919002 2.935528 4.557023 4.266824 3.274055 34 H 5.713640 2.992175 3.980291 3.169562 2.403503 35 H 4.442243 2.413846 4.080071 2.889390 3.456513 36 H 3.388397 2.368629 4.670146 4.087755 4.119178 37 H 3.348894 2.421502 3.297347 2.829697 4.034542 38 H 2.647584 2.366068 2.793021 3.365804 4.020313 39 H 2.061409 2.967864 5.008815 4.704124 5.263494 40 H 3.058314 4.443139 5.314377 5.427455 6.421200 41 H 2.771624 5.376119 6.424365 6.979760 7.513683 42 H 2.085560 4.824995 6.794385 6.983054 7.178460 43 H 6.442464 4.448980 5.985964 4.736873 4.696850 44 H 7.755001 10.344585 11.637037 12.643776 12.168097 45 H 6.837123 9.224820 10.284855 11.437564 10.893718 46 H 6.564511 5.534955 7.555776 6.611053 6.385529 47 H 5.617655 4.724242 6.812446 6.231913 5.683507 48 H 3.938128 4.818727 6.200311 5.639922 6.810932 49 H 3.944752 6.855136 8.366195 8.672509 9.179006 50 H 9.093915 7.156451 8.470810 7.524917 6.813443 31 32 33 34 35 31 H 0.000000 32 H 6.435022 0.000000 33 H 9.722830 6.551355 0.000000 34 H 11.091765 7.474806 1.760054 0.000000 35 H 9.866298 6.800242 3.097260 2.545797 0.000000 36 H 8.301877 5.793164 2.515801 3.078039 1.778089 37 H 9.337589 5.366303 5.051773 4.718748 2.836581 38 H 8.851282 3.872752 5.264768 5.268486 4.036973 39 H 7.127553 4.752711 4.608842 5.057289 3.066267 40 H 7.846665 4.527169 7.042466 7.169777 5.196824 41 H 6.092473 3.123520 7.650048 8.243092 6.606921 42 H 4.555386 3.825518 6.014497 7.021840 5.496918 43 H 10.996102 8.737559 3.066488 2.497021 2.549981 44 H 4.486894 6.196489 10.960580 12.438655 11.879338 45 H 5.267752 4.884747 10.002738 11.403304 10.994663 46 H 9.753484 8.859370 3.685017 4.183627 4.000032 47 H 8.905926 7.634222 2.575735 3.703764 3.921578 48 H 8.088499 6.217991 6.848463 6.852104 4.424034 49 H 4.337788 4.614090 8.591676 9.404161 7.591961 50 H 12.778859 11.009298 4.566259 4.496680 5.886396 36 37 38 39 40 36 H 0.000000 37 H 3.406851 0.000000 38 H 4.073829 1.782826 0.000000 39 H 2.288245 2.526303 3.084890 0.000000 40 H 5.065031 2.724979 2.603873 2.997258 0.000000 41 H 5.887169 4.541968 3.707807 3.846932 2.294977 42 H 4.151660 4.810248 4.553716 2.617671 3.876289 43 H 3.080887 5.386039 6.483461 5.096610 7.641075 44 H 10.326275 11.047860 9.888514 9.412008 9.646368 45 H 9.541692 10.043124 8.718532 8.692527 8.799196 46 H 3.430846 6.564676 7.482177 5.311891 8.242451 47 H 2.829021 6.213363 6.759792 4.837204 7.779469 48 H 4.459072 2.931770 3.960954 2.525178 2.308051 49 H 6.587031 6.073418 5.674891 4.530420 3.884398 50 H 5.896846 8.668990 9.457188 8.134836 10.871393 41 42 43 44 45 41 H 0.000000 42 H 3.040535 0.000000 43 H 8.853813 7.118856 0.000000 44 H 7.472533 7.004737 13.162387 0.000000 45 H 6.687448 6.543868 12.403368 1.736735 0.000000 46 H 8.999508 6.606423 2.344452 12.244908 11.751599 47 H 8.234494 5.812239 2.925558 10.946326 10.366487 48 H 4.013340 4.064527 6.557736 10.778633 10.171518 49 H 2.325368 2.727122 9.503681 6.859735 6.625150 50 H 11.747804 9.620514 3.488834 14.608252 13.925389 46 47 48 49 50 46 H 0.000000 47 H 1.633742 0.000000 48 H 7.012078 6.976134 0.000000 49 H 9.120479 8.485462 4.518640 0.000000 50 H 3.488944 3.912878 9.907444 12.244666 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.544432 1.908978 2.578618 2 6 0 -4.905455 -1.772895 -1.728675 3 6 0 -2.883967 -0.002037 1.711386 4 6 0 4.338384 -0.592083 0.449796 5 6 0 3.343751 0.494070 0.022387 6 6 0 1.298003 2.433275 0.827462 7 6 0 -4.368315 -1.254880 0.841017 8 6 0 -5.430921 -2.124925 0.501503 9 6 0 -3.647120 -0.728734 -0.232439 10 6 0 0.305464 1.907088 -0.206238 11 6 0 -0.665775 2.989943 -0.781857 12 6 0 -2.043331 2.284705 -0.688403 13 6 0 -1.684753 0.812548 -0.382477 14 6 0 5.079031 -1.134029 -0.783302 15 6 0 6.110079 -2.168847 -0.373076 16 7 0 -6.204455 -2.718007 1.429285 17 7 0 4.108861 -1.639842 -1.770475 18 7 0 -5.673825 -2.361962 -0.800859 19 7 0 -3.871999 -0.943165 -1.532204 20 7 0 -3.876097 -0.791176 2.043907 21 7 0 -2.679523 0.070743 0.340694 22 8 0 -0.359468 3.328244 -2.117094 23 8 0 -2.783113 2.443528 -1.868962 24 8 0 6.820562 -2.605372 -1.400354 25 8 0 6.268197 -2.558019 0.768426 26 8 0 -0.489482 0.898713 0.404862 27 16 0 2.384557 1.100273 1.445526 28 1 0 2.956791 2.336274 3.394540 29 1 0 4.123947 2.689984 2.078553 30 1 0 4.207484 1.135149 2.970034 31 1 0 -5.151599 -1.996653 -2.755981 32 1 0 -2.266314 0.533175 2.409733 33 1 0 3.816972 -1.414337 0.953339 34 1 0 5.067572 -0.193441 1.161188 35 1 0 3.845014 1.340865 -0.461260 36 1 0 2.614108 0.076133 -0.677878 37 1 0 1.912975 3.231788 0.397708 38 1 0 0.780707 2.819327 1.711600 39 1 0 0.841004 1.470582 -1.062169 40 1 0 -0.669022 3.898491 -0.162926 41 1 0 -2.591157 2.690895 0.174760 42 1 0 -1.480933 0.291195 -1.326470 43 1 0 5.612433 -0.308312 -1.272953 44 1 0 -6.982383 -3.278565 1.134668 45 1 0 -6.007573 -2.607480 2.405745 46 1 0 4.600637 -1.948978 -2.607472 47 1 0 3.636964 -2.462875 -1.392418 48 1 0 0.521642 3.734883 -2.133371 49 1 0 -3.608494 1.937071 -1.775653 50 1 0 7.454950 -3.265482 -1.093390 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2388077 0.0722193 0.0652391 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2686.2804551092 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.99036090 A.U. after 13 cycles Convg = 0.5611D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.018160030 RMS 0.002024664 Step number 4 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 5.98D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00226 0.00230 0.00232 0.00299 0.00304 Eigenvalues --- 0.00313 0.00347 0.00727 0.00976 0.01225 Eigenvalues --- 0.01296 0.01345 0.01389 0.01828 0.02052 Eigenvalues --- 0.02091 0.02170 0.02218 0.02222 0.02261 Eigenvalues --- 0.02313 0.02363 0.02382 0.02404 0.02846 Eigenvalues --- 0.02894 0.02986 0.03028 0.03700 0.03730 Eigenvalues --- 0.04004 0.04120 0.04208 0.04265 0.04396 Eigenvalues --- 0.04469 0.04800 0.04857 0.05058 0.05205 Eigenvalues --- 0.05247 0.05321 0.05370 0.05425 0.05916 Eigenvalues --- 0.06040 0.06104 0.06624 0.07140 0.07740 Eigenvalues --- 0.07801 0.07817 0.08573 0.09123 0.09156 Eigenvalues --- 0.10215 0.11833 0.12623 0.12745 0.13310 Eigenvalues --- 0.14608 0.15063 0.15551 0.15643 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16024 0.16557 Eigenvalues --- 0.17013 0.17527 0.19017 0.19119 0.20001 Eigenvalues --- 0.21892 0.22003 0.22226 0.23454 0.23724 Eigenvalues --- 0.24082 0.24997 0.24999 0.25000 0.25006 Eigenvalues --- 0.25103 0.25678 0.25756 0.25921 0.25969 Eigenvalues --- 0.26721 0.27168 0.27885 0.28059 0.28145 Eigenvalues --- 0.28794 0.33897 0.34279 0.34317 0.34323 Eigenvalues --- 0.34359 0.34382 0.34477 0.34618 0.34639 Eigenvalues --- 0.34660 0.34815 0.34824 0.34861 0.34869 Eigenvalues --- 0.35318 0.36464 0.38343 0.38556 0.39805 Eigenvalues --- 0.40258 0.40786 0.41419 0.43127 0.44005 Eigenvalues --- 0.44026 0.44068 0.44470 0.49158 0.50237 Eigenvalues --- 0.50933 0.51170 0.51406 0.51684 0.52887 Eigenvalues --- 0.53781 0.55502 0.56107 0.61234 0.62852 Eigenvalues --- 0.64711 0.72758 0.86463 0.978381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.335 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05602676 RMS(Int)= 0.00185101 Iteration 2 RMS(Cart)= 0.00588982 RMS(Int)= 0.00081414 Iteration 3 RMS(Cart)= 0.00001897 RMS(Int)= 0.00081411 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00081411 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.42411 0.00236 0.00000 0.01263 0.01263 3.43674 R2 2.06459 -0.00003 0.00000 0.00014 0.00014 2.06474 R3 2.06653 -0.00005 0.00000 -0.00053 -0.00053 2.06600 R4 2.06288 -0.00003 0.00000 0.00001 0.00001 2.06289 R5 2.53409 -0.00127 0.00000 -0.00486 -0.00486 2.52923 R6 2.53187 0.00041 0.00000 0.00333 0.00333 2.53520 R7 2.04057 0.00503 0.00000 0.01650 0.01650 2.05707 R8 2.47665 -0.00192 0.00000 -0.00758 -0.00759 2.46906 R9 2.62250 0.00302 0.00000 0.00875 0.00875 2.63124 R10 2.03147 0.00394 0.00000 0.01241 0.01241 2.04387 R11 2.89794 -0.00005 0.00000 -0.00011 -0.00011 2.89784 R12 2.90477 -0.00142 0.00000 -0.00130 -0.00130 2.90347 R13 2.07141 -0.00012 0.00000 -0.00011 -0.00011 2.07129 R14 2.06725 0.00000 0.00000 -0.00033 -0.00033 2.06692 R15 3.43954 0.00385 0.00000 0.02023 0.02023 3.45978 R16 2.07202 -0.00021 0.00000 -0.00084 -0.00084 2.07118 R17 2.06787 -0.00063 0.00000 -0.00190 -0.00190 2.06597 R18 2.88488 -0.00130 0.00000 -0.00584 -0.00584 2.87904 R19 3.45334 0.00467 0.00000 0.02506 0.02506 3.47840 R20 2.07052 0.00019 0.00000 0.00022 0.00022 2.07074 R21 2.06865 -0.00023 0.00000 -0.00042 -0.00042 2.06823 R22 2.67340 0.00043 0.00000 0.00107 0.00106 2.67446 R23 2.63836 -0.00018 0.00000 -0.00203 -0.00201 2.63635 R24 2.60772 0.00399 0.00000 0.01158 0.01158 2.61929 R25 2.54298 0.00221 0.00000 0.00566 0.00566 2.54864 R26 2.54330 0.00031 0.00000 0.00296 0.00295 2.54625 R27 2.52541 -0.00025 0.00000 0.00184 0.00186 2.52727 R28 2.60747 0.00410 0.00000 0.01364 0.01365 2.62112 R29 2.95621 0.00131 0.00000 0.00827 0.00828 2.96449 R30 2.68727 -0.00076 0.00000 -0.00467 -0.00470 2.68257 R31 2.07866 0.00038 0.00000 0.00138 0.00138 2.08004 R32 2.92984 0.00075 0.00000 0.01127 0.01130 2.94114 R33 2.66654 -0.00197 0.00000 -0.01089 -0.01089 2.65565 R34 2.07745 0.00047 0.00000 0.00172 0.00172 2.07917 R35 2.92109 0.00036 0.00000 0.00341 0.00341 2.92450 R36 2.64981 -0.00201 0.00000 -0.01044 -0.01044 2.63937 R37 2.07883 0.00055 0.00000 0.00259 0.00259 2.08142 R38 2.71412 -0.00080 0.00000 -0.00179 -0.00179 2.71233 R39 2.70963 0.00045 0.00000 0.00055 0.00053 2.71017 R40 2.07395 0.00007 0.00000 0.00038 0.00038 2.07433 R41 2.86728 0.00715 0.00000 0.03015 0.03015 2.89743 R42 2.78476 -0.00123 0.00000 -0.00856 -0.00856 2.77620 R43 2.07533 0.00021 0.00000 -0.00019 -0.00019 2.07515 R44 2.50033 0.01816 0.00000 0.03720 0.03720 2.53753 R45 2.29855 -0.00331 0.00000 -0.01015 -0.01015 2.28840 R46 1.89557 0.00566 0.00000 0.01418 0.01418 1.90976 R47 1.89393 0.00562 0.00000 0.01397 0.01397 1.90789 R48 1.92527 -0.00019 0.00000 -0.00057 -0.00057 1.92470 R49 1.92993 -0.00017 0.00000 -0.00044 -0.00044 1.92949 R50 1.83408 -0.00053 0.00000 -0.00167 -0.00167 1.83241 R51 1.83844 -0.00061 0.00000 -0.00161 -0.00161 1.83683 R52 1.82476 0.01021 0.00000 0.02366 0.02366 1.84842 A1 1.87263 -0.00118 0.00000 -0.00437 -0.00438 1.86825 A2 1.95198 0.00058 0.00000 -0.00279 -0.00280 1.94918 A3 1.87198 -0.00022 0.00000 0.00309 0.00309 1.87507 A4 1.92540 0.00063 0.00000 0.00569 0.00568 1.93109 A5 1.91364 -0.00033 0.00000 -0.00814 -0.00814 1.90549 A6 1.92661 0.00043 0.00000 0.00595 0.00595 1.93256 A7 2.23009 0.00390 0.00000 0.01526 0.01526 2.24534 A8 2.02262 -0.00196 0.00000 -0.00816 -0.00817 2.01445 A9 2.03048 -0.00194 0.00000 -0.00709 -0.00710 2.02338 A10 1.97545 0.00083 0.00000 0.00500 0.00499 1.98043 A11 2.17719 0.00118 0.00000 0.01207 0.01207 2.18926 A12 2.13043 -0.00201 0.00000 -0.01710 -0.01709 2.11334 A13 1.91627 -0.00232 0.00000 -0.00836 -0.00838 1.90790 A14 1.92923 0.00062 0.00000 0.00111 0.00100 1.93023 A15 1.93422 0.00210 0.00000 0.02067 0.02066 1.95488 A16 1.91053 0.00026 0.00000 -0.00902 -0.00906 1.90148 A17 1.90602 -0.00008 0.00000 -0.00269 -0.00266 1.90336 A18 1.86679 -0.00053 0.00000 -0.00181 -0.00190 1.86489 A19 1.93882 0.00014 0.00000 0.00465 0.00463 1.94345 A20 1.95349 0.00022 0.00000 0.00849 0.00848 1.96197 A21 1.91805 0.00047 0.00000 -0.00200 -0.00200 1.91606 A22 1.90561 0.00040 0.00000 -0.00161 -0.00166 1.90394 A23 1.85061 -0.00142 0.00000 -0.01317 -0.01317 1.83744 A24 1.89391 0.00010 0.00000 0.00244 0.00241 1.89632 A25 1.94353 0.00044 0.00000 0.00152 0.00133 1.94486 A26 1.92893 0.00090 0.00000 0.02289 0.02284 1.95177 A27 1.94036 -0.00059 0.00000 -0.01385 -0.01399 1.92637 A28 1.90767 0.00023 0.00000 0.00265 0.00248 1.91016 A29 1.83905 -0.00157 0.00000 -0.02308 -0.02324 1.81582 A30 1.90181 0.00049 0.00000 0.00808 0.00815 1.90996 A31 2.02110 -0.00127 0.00000 -0.00641 -0.00642 2.01468 A32 2.32372 0.00003 0.00000 0.00266 0.00266 2.32638 A33 1.93834 0.00123 0.00000 0.00374 0.00374 1.94208 A34 2.13808 0.00034 0.00000 0.00145 0.00146 2.13954 A35 2.06703 0.00023 0.00000 0.00231 0.00228 2.06930 A36 2.07807 -0.00057 0.00000 -0.00376 -0.00375 2.07432 A37 2.21480 0.00310 0.00000 0.01418 0.01412 2.22892 A38 1.83509 -0.00128 0.00000 -0.00264 -0.00270 1.83239 A39 2.23313 -0.00182 0.00000 -0.01187 -0.01194 2.22119 A40 1.99788 0.00007 0.00000 0.00202 0.00201 1.99989 A41 1.89323 -0.00159 0.00000 -0.01429 -0.01427 1.87896 A42 1.92530 0.00098 0.00000 0.00836 0.00838 1.93369 A43 1.87748 0.00111 0.00000 0.00464 0.00463 1.88211 A44 1.86569 -0.00119 0.00000 -0.01402 -0.01402 1.85167 A45 1.90198 0.00068 0.00000 0.01431 0.01436 1.91634 A46 1.78707 -0.00091 0.00000 -0.00398 -0.00400 1.78307 A47 1.95991 0.00087 0.00000 0.00075 0.00062 1.96052 A48 1.94630 -0.00052 0.00000 -0.00675 -0.00685 1.93946 A49 1.93795 -0.00109 0.00000 -0.01634 -0.01635 1.92161 A50 1.91704 -0.00011 0.00000 -0.00477 -0.00476 1.91228 A51 1.91266 0.00153 0.00000 0.02795 0.02798 1.94064 A52 1.81216 -0.00013 0.00000 -0.00026 -0.00026 1.81190 A53 1.94603 -0.00121 0.00000 -0.01565 -0.01564 1.93039 A54 1.89844 -0.00050 0.00000 -0.00620 -0.00619 1.89225 A55 1.97891 0.00080 0.00000 0.00321 0.00314 1.98205 A56 1.88797 -0.00091 0.00000 -0.01174 -0.01183 1.87615 A57 1.93484 0.00177 0.00000 0.02816 0.02819 1.96303 A58 2.01626 0.00083 0.00000 0.00142 0.00142 2.01768 A59 1.81812 0.00068 0.00000 0.00432 0.00428 1.82240 A60 1.90209 -0.00057 0.00000 -0.00333 -0.00343 1.89866 A61 1.90913 -0.00181 0.00000 -0.01677 -0.01676 1.89237 A62 1.89269 -0.00042 0.00000 -0.00810 -0.00805 1.88465 A63 1.92414 0.00141 0.00000 0.02477 0.02475 1.94889 A64 1.92942 -0.00259 0.00000 -0.01916 -0.01914 1.91028 A65 1.91898 -0.00104 0.00000 -0.00455 -0.00448 1.91450 A66 1.90351 0.00114 0.00000 0.00657 0.00650 1.91001 A67 1.97620 0.00296 0.00000 0.01665 0.01658 1.99278 A68 1.87893 -0.00022 0.00000 -0.00653 -0.00662 1.87231 A69 1.85371 -0.00013 0.00000 0.00809 0.00807 1.86178 A70 1.96058 -0.00544 0.00000 -0.02631 -0.02655 1.93403 A71 2.16552 0.00139 0.00000 0.01318 0.01294 2.17846 A72 2.15709 0.00405 0.00000 0.01305 0.01281 2.16990 A73 2.08241 -0.00029 0.00000 -0.00224 -0.00224 2.08017 A74 2.10621 0.00017 0.00000 0.00126 0.00126 2.10747 A75 2.09455 0.00011 0.00000 0.00099 0.00099 2.09554 A76 1.91422 0.00084 0.00000 0.00580 0.00578 1.92000 A77 1.91011 0.00095 0.00000 0.00877 0.00875 1.91886 A78 1.85733 -0.00065 0.00000 -0.00280 -0.00285 1.85448 A79 2.08145 -0.00167 0.00000 -0.00701 -0.00704 2.07441 A80 1.95173 -0.00429 0.00000 -0.01840 -0.01836 1.93337 A81 1.82471 -0.00051 0.00000 -0.00240 -0.00242 1.82229 A82 1.85101 -0.00027 0.00000 -0.00348 -0.00347 1.84754 A83 2.24777 0.00103 0.00000 0.00791 0.00791 2.25568 A84 2.18439 -0.00077 0.00000 -0.00445 -0.00446 2.17993 A85 1.88955 0.00239 0.00000 0.01764 0.01764 1.90719 A86 1.88377 0.00173 0.00000 0.01354 0.01354 1.89731 A87 1.90869 -0.00407 0.00000 -0.03090 -0.03090 1.87780 A88 1.84693 -0.00098 0.00000 0.00235 0.00234 1.84927 A89 1.87576 -0.00296 0.00000 -0.07469 -0.08137 1.79438 A90 1.84060 -0.00266 0.00000 -0.07372 -0.08051 1.76009 A91 1.86694 -0.00140 0.00000 -0.06097 -0.06847 1.79847 D1 3.06968 -0.00160 0.00000 -0.06669 -0.06502 3.00465 D2 1.08246 0.00254 0.00000 0.07004 0.06838 1.15084 D3 0.95605 -0.00196 0.00000 -0.06916 -0.06749 0.88856 D4 -1.03117 0.00218 0.00000 0.06758 0.06591 -0.96526 D5 -1.15864 -0.00271 0.00000 -0.07685 -0.07518 -1.23382 D6 3.13733 0.00143 0.00000 0.05989 0.05822 -3.08763 D7 0.00630 0.00007 0.00000 0.00131 0.00129 0.00758 D8 -3.13588 0.00021 0.00000 0.00724 0.00720 -3.12868 D9 -0.00082 0.00020 0.00000 0.00841 0.00837 0.00754 D10 3.14136 0.00006 0.00000 0.00246 0.00243 -3.13940 D11 -0.01283 0.00015 0.00000 0.00418 0.00417 -0.00866 D12 -3.13821 0.00021 0.00000 0.00688 0.00691 -3.13130 D13 0.01868 -0.00037 0.00000 -0.01030 -0.01029 0.00839 D14 -3.12603 -0.00046 0.00000 -0.01571 -0.01570 3.14146 D15 -3.13862 -0.00040 0.00000 -0.01262 -0.01260 3.13196 D16 -0.00015 -0.00049 0.00000 -0.01803 -0.01801 -0.01816 D17 3.09013 -0.00137 0.00000 -0.05593 -0.05594 3.03419 D18 -1.05792 -0.00059 0.00000 -0.04863 -0.04861 -1.10653 D19 1.04771 0.00000 0.00000 -0.04131 -0.04130 1.00640 D20 0.98063 -0.00057 0.00000 -0.03995 -0.03994 0.94068 D21 3.11576 0.00020 0.00000 -0.03264 -0.03261 3.08315 D22 -1.06180 0.00079 0.00000 -0.02533 -0.02530 -1.08711 D23 -1.08597 -0.00163 0.00000 -0.05145 -0.05150 -1.13746 D24 1.04916 -0.00086 0.00000 -0.04415 -0.04416 1.00500 D25 -3.12840 -0.00027 0.00000 -0.03683 -0.03686 3.11793 D26 3.09974 -0.00024 0.00000 -0.00050 -0.00057 3.09917 D27 -0.98885 0.00096 0.00000 0.00389 0.00389 -0.98495 D28 1.03714 0.00087 0.00000 0.01483 0.01482 1.05196 D29 -1.06269 -0.00079 0.00000 -0.01020 -0.01023 -1.07293 D30 1.13190 0.00041 0.00000 -0.00582 -0.00577 1.12614 D31 -3.12529 0.00033 0.00000 0.00512 0.00516 -3.12013 D32 0.97570 -0.00133 0.00000 -0.01906 -0.01910 0.95660 D33 -3.11289 -0.00013 0.00000 -0.01467 -0.01463 -3.12752 D34 -1.08690 -0.00022 0.00000 -0.00373 -0.00370 -1.09060 D35 1.12794 0.00294 0.00000 0.09150 0.09020 1.21814 D36 3.09741 -0.00214 0.00000 -0.05630 -0.05500 3.04241 D37 -1.03471 0.00229 0.00000 0.07870 0.07742 -0.95729 D38 0.93476 -0.00279 0.00000 -0.06909 -0.06778 0.86698 D39 -3.07201 0.00273 0.00000 0.08369 0.08238 -2.98963 D40 -1.10254 -0.00235 0.00000 -0.06411 -0.06283 -1.16536 D41 3.13848 -0.00147 0.00000 -0.08561 -0.08562 3.05285 D42 1.04204 -0.00180 0.00000 -0.08256 -0.08259 0.95946 D43 -1.03995 -0.00224 0.00000 -0.09621 -0.09622 -1.13618 D44 -1.02084 -0.00026 0.00000 -0.06539 -0.06533 -1.08617 D45 -3.11728 -0.00058 0.00000 -0.06234 -0.06229 3.10362 D46 1.08391 -0.00102 0.00000 -0.07599 -0.07592 1.00799 D47 1.09344 0.00058 0.00000 -0.04893 -0.04897 1.04447 D48 -1.00299 0.00026 0.00000 -0.04589 -0.04594 -1.04893 D49 -3.08499 -0.00019 0.00000 -0.05953 -0.05957 3.13862 D50 3.08853 -0.00176 0.00000 -0.06494 -0.06368 3.02485 D51 1.09519 0.00343 0.00000 0.08048 0.07910 1.17429 D52 0.95236 -0.00335 0.00000 -0.09665 -0.09532 0.85704 D53 -1.04098 0.00185 0.00000 0.04877 0.04745 -0.99353 D54 -1.08902 -0.00320 0.00000 -0.09506 -0.09369 -1.18271 D55 -3.08236 0.00199 0.00000 0.05035 0.04908 -3.03328 D56 3.12943 0.00026 0.00000 0.00849 0.00850 3.13793 D57 -0.01468 0.00011 0.00000 0.00414 0.00415 -0.01053 D58 -0.01918 0.00022 0.00000 0.00573 0.00572 -0.01346 D59 3.11989 0.00007 0.00000 0.00138 0.00138 3.12127 D60 0.02209 0.00025 0.00000 0.00702 0.00716 0.02925 D61 -3.13820 -0.00039 0.00000 -0.01185 -0.01189 3.13310 D62 -3.11401 0.00028 0.00000 0.00917 0.00932 -3.10469 D63 0.00889 -0.00036 0.00000 -0.00970 -0.00973 -0.00084 D64 -3.13268 0.00017 0.00000 0.00625 0.00633 -3.12635 D65 0.00214 0.00013 0.00000 0.00355 0.00361 0.00574 D66 3.07221 0.00099 0.00000 0.03033 0.03034 3.10255 D67 -0.07404 0.00107 0.00000 0.03304 0.03305 -0.04099 D68 -0.06685 0.00114 0.00000 0.03469 0.03469 -0.03216 D69 3.07009 0.00122 0.00000 0.03740 0.03740 3.10749 D70 0.00233 -0.00021 0.00000 -0.00774 -0.00775 -0.00542 D71 3.14150 -0.00035 0.00000 -0.01192 -0.01193 3.12957 D72 -0.01417 -0.00038 0.00000 -0.01266 -0.01271 -0.02688 D73 -3.13288 0.00037 0.00000 0.01024 0.01022 -3.12266 D74 -0.01570 0.00044 0.00000 0.01159 0.01156 -0.00414 D75 3.12887 0.00052 0.00000 0.01671 0.01664 -3.13768 D76 3.10693 -0.00014 0.00000 -0.00717 -0.00700 3.09993 D77 -0.03168 -0.00006 0.00000 -0.00205 -0.00192 -0.03361 D78 -2.31895 0.00078 0.00000 0.01514 0.01513 -2.30382 D79 1.88444 0.00219 0.00000 0.03646 0.03645 1.92089 D80 -0.27004 -0.00008 0.00000 0.00432 0.00436 -0.26568 D81 -0.21377 -0.00039 0.00000 0.00161 0.00159 -0.21218 D82 -2.29357 0.00102 0.00000 0.02292 0.02292 -2.27065 D83 1.83514 -0.00126 0.00000 -0.00922 -0.00918 1.82596 D84 1.82677 0.00035 0.00000 0.01343 0.01340 1.84017 D85 -0.25303 0.00176 0.00000 0.03475 0.03473 -0.21830 D86 -2.40751 -0.00051 0.00000 0.00261 0.00263 -2.40488 D87 2.76353 0.00004 0.00000 -0.00953 -0.00950 2.75403 D88 0.59363 0.00023 0.00000 -0.00614 -0.00610 0.58754 D89 -1.42306 0.00069 0.00000 0.00050 0.00048 -1.42258 D90 -0.21090 0.00009 0.00000 0.00345 0.00343 -0.20748 D91 -2.34770 -0.00014 0.00000 0.00822 0.00819 -2.33951 D92 1.79655 -0.00124 0.00000 -0.01273 -0.01277 1.78378 D93 1.88424 0.00007 0.00000 -0.00573 -0.00569 1.87855 D94 -0.25255 -0.00015 0.00000 -0.00095 -0.00093 -0.25349 D95 -2.39149 -0.00125 0.00000 -0.02191 -0.02189 -2.41338 D96 -2.28059 0.00121 0.00000 0.01547 0.01548 -2.26511 D97 1.86580 0.00098 0.00000 0.02024 0.02024 1.88604 D98 -0.27313 -0.00011 0.00000 -0.00071 -0.00072 -0.27385 D99 -1.11553 -0.00265 0.00000 -0.10559 -0.10564 -1.22117 D100 -3.10460 -0.00138 0.00000 -0.09100 -0.09109 3.08750 D101 1.05766 -0.00156 0.00000 -0.09305 -0.09291 0.96476 D102 2.66273 -0.00099 0.00000 -0.02431 -0.02429 2.63845 D103 0.56844 0.00032 0.00000 -0.00725 -0.00721 0.56122 D104 -1.48518 -0.00141 0.00000 -0.03657 -0.03652 -1.52169 D105 -1.50556 -0.00212 0.00000 -0.04181 -0.04181 -1.54737 D106 2.68333 -0.00081 0.00000 -0.02475 -0.02473 2.65859 D107 0.62972 -0.00253 0.00000 -0.05407 -0.05404 0.57568 D108 0.64786 0.00003 0.00000 -0.01211 -0.01216 0.63570 D109 -1.44644 0.00134 0.00000 0.00495 0.00491 -1.44152 D110 2.78314 -0.00039 0.00000 -0.02437 -0.02439 2.75875 D111 3.08033 -0.00073 0.00000 -0.03613 -0.03606 3.04428 D112 1.04254 -0.00026 0.00000 -0.02723 -0.02716 1.01537 D113 -1.08495 -0.00097 0.00000 -0.03525 -0.03539 -1.12034 D114 -1.48729 -0.00049 0.00000 -0.01764 -0.01766 -1.50496 D115 1.65063 -0.00059 0.00000 -0.02398 -0.02399 1.62663 D116 0.55654 -0.00038 0.00000 -0.02322 -0.02323 0.53331 D117 -2.58872 -0.00048 0.00000 -0.02956 -0.02956 -2.61828 D118 2.65561 0.00001 0.00000 -0.00795 -0.00793 2.64769 D119 -0.48965 -0.00009 0.00000 -0.01429 -0.01426 -0.50391 D120 -0.72626 -0.00020 0.00000 0.00777 0.00773 -0.71853 D121 -2.89138 -0.00061 0.00000 0.01260 0.01255 -2.87883 D122 1.31208 0.00017 0.00000 0.01785 0.01802 1.33010 D123 -3.08034 -0.00101 0.00000 -0.02811 -0.02820 -3.10854 D124 0.06325 0.00011 0.00000 0.01124 0.01115 0.07439 D125 1.04082 0.00016 0.00000 -0.01971 -0.01968 1.02114 D126 -2.09878 0.00128 0.00000 0.01964 0.01966 -2.07911 D127 -1.00279 -0.00125 0.00000 -0.03506 -0.03499 -1.03778 D128 2.14080 -0.00013 0.00000 0.00429 0.00435 2.14515 D129 3.08567 0.00005 0.00000 -0.04268 -0.04268 3.04299 D130 -1.16607 0.00028 0.00000 -0.03770 -0.03768 -1.20376 D131 -1.02978 -0.00199 0.00000 -0.05911 -0.05919 -1.08897 D132 1.00165 -0.00175 0.00000 -0.05414 -0.05419 0.94746 D133 1.02857 -0.00069 0.00000 -0.05265 -0.05261 0.97596 D134 3.06001 -0.00045 0.00000 -0.04768 -0.04761 3.01239 D135 -3.13210 0.00081 0.00000 0.02558 0.02558 -3.10653 D136 0.00750 -0.00030 0.00000 -0.01354 -0.01354 -0.00603 Item Value Threshold Converged? Maximum Force 0.018160 0.002500 NO RMS Force 0.002025 0.001667 NO Maximum Displacement 0.295126 0.010000 NO RMS Displacement 0.057513 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.132818 0.000000 3 C 6.648480 4.360670 0.000000 4 C 3.351506 9.642396 7.274489 0.000000 5 C 2.852364 8.767325 6.367585 1.533470 0.000000 6 C 2.820535 7.900568 4.866324 4.268283 2.874270 7 C 8.618195 2.670930 2.128298 8.726430 7.905165 8 C 9.992740 2.312463 3.529994 9.904850 9.149659 9 C 8.099335 2.204790 2.217654 8.030347 7.087085 10 C 4.211723 6.559138 4.165599 4.785657 3.337409 11 C 5.419403 6.433497 4.487215 6.282827 4.787450 12 C 6.411006 5.037930 3.438353 7.097577 5.710179 13 C 6.049616 4.332824 2.554860 6.243169 5.034164 14 C 4.749565 10.111516 8.322057 1.536450 2.504153 15 C 5.636372 11.204103 9.405349 2.506091 3.858654 16 N 10.788375 3.539788 4.303513 10.809238 10.144351 17 N 5.572805 9.068863 7.860145 2.457678 2.870366 18 N 10.662152 1.338408 4.437530 10.300230 9.512141 19 N 8.902860 1.341572 3.523889 8.513093 7.546433 20 N 7.804780 4.032626 1.306570 8.300622 7.512121 21 N 6.780612 3.549561 1.392393 7.022763 5.992670 22 O 6.215917 6.821843 5.661852 6.672336 5.168115 23 O 7.670030 4.703435 4.378907 8.089123 6.695561 24 O 6.849731 11.829455 10.423607 3.697266 4.871076 25 O 5.555366 11.589147 9.490006 2.775237 4.294755 26 O 4.635388 5.581015 2.855999 5.031126 3.823415 27 S 1.818645 8.400222 5.221891 2.783500 1.830834 28 H 1.092612 10.217058 6.433097 4.364949 3.801250 29 H 1.093279 10.656362 7.363554 3.595161 2.973375 30 H 1.091635 10.675512 7.206876 3.054680 3.090834 31 H 10.904540 1.088554 5.396668 10.223968 9.348282 32 H 5.814917 5.422015 1.081570 6.834989 5.931503 33 H 3.711801 9.227967 6.830080 1.096082 2.176089 34 H 2.976529 10.578837 7.909207 1.093768 2.191990 35 H 2.970474 9.391743 7.069128 2.198729 1.096023 36 H 3.783616 7.871106 5.915808 2.163687 1.093265 37 H 2.886538 8.734267 5.905118 4.433651 3.015790 38 H 2.979432 8.031573 4.569642 5.061507 3.797552 39 H 4.524046 6.665268 4.871381 4.371805 2.928404 40 H 5.308866 7.218050 4.851154 6.738476 5.241874 41 H 6.537406 5.319100 3.123402 7.647028 6.287028 42 H 6.552710 4.003992 3.359273 6.208671 5.055226 43 H 4.858427 10.677607 8.909056 2.165499 2.735678 44 H 11.769163 3.841608 5.290687 11.676548 11.033796 45 H 10.500880 4.363788 4.132387 10.720116 10.098923 46 H 6.471427 9.578754 8.719061 3.349288 3.769163 47 H 5.880157 8.678674 7.555450 2.733139 3.302894 48 H 5.900409 7.752465 6.375433 6.445465 4.936879 49 H 8.303173 3.881843 4.126638 8.632125 7.308752 50 H 7.463680 12.543312 11.105917 4.388252 5.684193 6 7 8 9 10 6 C 0.000000 7 C 6.722763 0.000000 8 C 8.101093 1.415263 0.000000 9 C 5.943047 1.395094 2.375943 0.000000 10 C 1.523521 5.731513 7.043000 4.753016 0.000000 11 C 2.602070 5.857329 7.097991 4.801280 1.568742 12 C 3.668564 4.493763 5.666736 3.437389 2.431477 13 C 3.591011 3.602025 4.839848 2.502418 2.278425 14 C 5.373267 9.558104 10.640832 8.746818 5.643055 15 C 6.715483 10.587250 11.612906 9.886327 7.071836 16 N 9.087525 2.424441 1.348683 3.640579 8.150046 17 N 5.496945 8.831370 9.809651 7.933744 5.358732 18 N 8.596053 2.375287 1.347418 2.659743 7.373341 19 N 6.593811 2.452996 2.829645 1.337374 5.227869 20 N 6.161935 1.386071 2.571856 2.295785 5.444680 21 N 4.614829 2.207046 3.525726 1.387037 3.534986 22 O 3.511854 6.755114 7.874677 5.543020 2.472051 23 O 4.876468 4.871234 5.794783 3.688880 3.536276 24 O 7.741319 11.467343 12.422960 10.692910 7.968356 25 O 7.016215 10.733509 11.766222 10.173037 7.514322 26 O 2.376595 4.450813 5.790733 3.608450 1.419556 27 S 1.840692 7.052590 8.397667 6.437492 2.785435 28 H 2.999307 8.496039 9.890056 8.096977 4.450534 29 H 2.967934 9.315278 10.696549 8.677176 4.380877 30 H 3.784624 9.117959 10.455232 8.671610 5.064320 31 H 8.602543 3.759019 3.272795 3.197356 7.188711 32 H 4.253439 3.183802 4.563651 3.246192 3.875272 33 H 4.589600 8.195825 9.324923 7.626738 4.996233 34 H 4.598792 9.497292 10.718446 8.867365 5.400007 35 H 2.944331 8.644827 9.908353 7.739990 3.525157 36 H 3.042865 7.248140 8.428656 6.334371 2.968389 37 H 1.095789 7.720211 9.083976 6.863412 2.182512 38 H 1.094461 6.571050 7.979230 5.958872 2.163312 39 H 2.173301 6.197892 7.422466 5.092663 1.100710 40 H 2.642720 6.397911 7.675097 5.490310 2.217090 41 H 3.933211 4.349136 5.557336 3.576963 3.019271 42 H 4.137148 3.920866 4.969724 2.626317 2.685297 43 H 5.453220 10.209789 11.327881 9.312213 5.791505 44 H 10.038039 3.329020 2.041940 4.417754 9.048558 45 H 8.981099 2.647433 2.056851 4.014321 8.190273 46 H 6.349828 9.569621 10.480571 8.617622 6.136883 47 H 5.820723 8.398476 9.307988 7.600294 5.606270 48 H 3.404032 7.609381 8.769566 6.421288 2.724423 49 H 5.568274 4.230816 5.011884 3.095893 4.208229 50 H 8.555989 12.127919 13.054059 11.420153 8.832746 11 12 13 14 15 11 C 0.000000 12 C 1.556384 0.000000 13 C 2.442862 1.547577 0.000000 14 C 7.041881 7.873225 7.017026 0.000000 15 C 8.516747 9.291416 8.339269 1.533255 0.000000 16 N 8.247596 6.827432 6.018224 11.611053 12.494152 17 N 6.677641 7.330339 6.383435 1.469101 2.520767 18 N 7.320564 5.871440 5.112061 10.870668 11.877589 19 N 5.118026 3.771948 3.020374 9.025411 10.197990 20 N 5.706095 4.509392 3.645961 9.314598 10.305988 21 N 3.719697 2.524864 1.435304 7.879367 9.072336 22 O 1.405310 2.429102 3.317267 7.158358 8.683219 23 O 2.429603 1.396697 2.464533 8.679486 10.127321 24 O 9.334461 10.118079 9.186772 2.370023 1.342803 25 O 9.024879 9.744405 8.730838 2.436704 1.210971 26 O 2.416682 2.357315 1.434159 5.985960 7.285748 27 S 4.237389 5.029965 4.419717 4.154642 5.287551 28 H 5.493777 6.391555 6.139579 5.805798 6.665438 29 H 5.439075 6.632297 6.453374 4.774913 5.734811 30 H 6.379543 7.295650 6.769642 4.468946 5.085796 31 H 6.982977 5.645098 5.048547 10.556445 11.653504 32 H 4.329321 3.588205 2.864836 8.019697 9.087149 33 H 6.553329 7.153733 6.113929 2.157699 2.739958 34 H 6.863004 7.776012 7.019725 2.157375 2.686250 35 H 4.765533 5.920155 5.504035 2.804050 4.200800 36 H 4.397694 5.159052 4.363157 2.716811 4.151544 37 H 2.897032 4.254428 4.420853 5.396859 6.770103 38 H 2.855940 3.711669 3.781730 6.295459 7.556812 39 H 2.151700 3.022823 2.708030 4.967306 6.450434 40 H 1.100249 2.186278 3.254404 7.619818 9.072077 41 H 2.172262 1.101441 2.152453 8.571643 9.950070 42 H 2.893978 2.166561 1.097688 6.756379 8.083781 43 H 7.066816 8.066000 7.393608 1.098120 2.134654 44 H 9.101050 7.648159 6.870195 12.416306 13.275377 45 H 8.362484 7.005031 6.187825 11.626067 12.466803 46 H 7.352286 8.017548 7.119291 2.054148 2.759083 47 H 6.980794 7.443185 6.324981 2.055240 2.700001 48 H 1.953142 3.279411 4.086973 6.888974 8.417857 49 H 3.275657 1.940731 2.626415 9.229378 10.631035 50 H 10.233294 10.987010 10.005455 3.218805 1.885132 16 17 18 19 20 16 N 0.000000 17 N 10.840728 0.000000 18 N 2.321244 9.893609 0.000000 19 N 4.177298 8.042965 2.415363 0.000000 20 N 3.094742 8.787758 3.723633 3.591043 0.000000 21 N 4.631378 7.236463 4.026424 2.441069 2.257215 22 O 9.109638 6.675143 7.877131 5.536899 6.818706 23 O 7.027556 7.972092 5.703234 3.552880 5.229040 24 O 13.345837 2.904644 12.568905 10.864305 11.306134 25 O 12.544769 3.474189 12.146705 10.613899 10.332516 26 O 6.842580 5.592692 6.243249 4.308045 4.110321 27 S 9.278183 4.528335 8.978196 7.175563 6.397637 28 H 10.607009 6.566123 10.657927 9.008996 7.557573 29 H 11.565255 5.657269 11.285231 9.380035 8.577642 30 H 11.191692 5.469927 11.151607 9.492403 8.283196 31 H 4.376479 9.416935 2.055975 2.064458 5.120211 32 H 5.218936 7.745256 5.515682 4.509180 2.124984 33 H 10.148904 2.730184 9.777380 8.179028 7.745620 34 H 11.571089 3.398087 11.193577 9.432675 8.950670 35 H 10.953155 3.286257 10.218407 8.124911 8.274924 36 H 9.487332 2.477954 8.680389 6.667301 7.024091 37 H 10.107668 5.638184 9.509814 7.404594 7.208185 38 H 8.868338 6.481296 8.604450 6.764773 5.840912 39 H 8.596465 4.526378 7.597571 5.343340 6.088790 40 H 8.739773 7.430823 8.009833 5.937644 6.072593 41 H 6.584929 8.141065 5.949332 4.165073 4.145326 42 H 6.239497 5.924819 4.980432 2.681330 4.271993 43 H 12.353686 2.071185 11.516612 9.536601 9.977092 44 H 1.010599 11.583857 2.509591 4.727676 4.100950 45 H 1.009614 10.967656 3.243135 4.796968 2.833681 46 H 11.540255 1.018510 10.459698 8.597515 9.623096 47 H 10.275781 1.021040 9.414122 7.741390 8.372809 48 H 9.990715 6.545286 8.805011 6.455536 7.584773 49 H 6.241157 8.447886 4.849391 2.850899 4.767128 50 H 13.921218 3.789094 13.227377 11.621000 11.938998 21 22 23 24 25 21 N 0.000000 22 O 4.681294 0.000000 23 O 3.266326 2.552541 0.000000 24 O 9.971023 9.330508 10.827151 0.000000 25 O 9.330280 9.354256 10.688792 2.259089 0.000000 26 O 2.327681 3.495378 3.575506 8.247038 7.592941 27 S 5.174508 5.075129 6.261527 6.457656 5.391781 28 H 6.742495 6.449542 7.712310 7.905175 6.501828 29 H 7.352899 6.040797 7.801482 6.835878 5.805083 30 H 7.404647 7.156742 8.557605 6.352222 4.813582 31 H 4.471967 7.172897 5.081603 12.174800 12.118675 32 H 2.159550 5.635890 4.756451 10.186468 9.099637 33 H 6.689929 7.082634 8.183845 3.986909 2.705599 34 H 7.783572 7.304452 8.838823 3.931298 2.662476 35 H 6.615851 4.944303 6.826136 5.065795 4.768763 36 H 5.355915 4.677570 6.021811 5.011480 4.726543 37 H 5.567455 3.461795 5.307549 7.718030 7.158724 38 H 4.579329 4.006771 5.021717 8.652878 7.732001 39 H 4.046702 2.433397 3.818724 7.220719 7.038176 40 H 4.338862 2.074427 3.076216 9.953364 9.511121 41 H 2.614494 3.254493 2.083279 10.863034 10.301382 42 H 2.058595 3.334478 2.556486 8.802268 8.586670 43 H 8.396568 7.030508 8.815404 2.607006 3.118830 44 H 5.521961 9.891222 7.722068 14.078616 13.341585 45 H 4.756443 9.344735 7.377197 13.391937 12.429048 46 H 8.007419 7.184841 8.533731 2.640993 3.862990 47 H 6.998298 7.104517 8.108333 3.157799 3.416440 48 H 5.479663 0.969671 3.510422 9.040340 9.118153 49 H 3.006994 3.506543 0.972007 11.333114 11.156003 50 H 10.719573 10.275170 11.724797 0.978140 2.322257 26 27 28 29 30 26 O 0.000000 27 S 3.000728 0.000000 28 H 4.759421 2.380343 0.000000 29 H 5.100883 2.443718 1.797584 0.000000 30 H 5.337481 2.385104 1.780183 1.797695 0.000000 31 H 6.339162 9.144973 11.051251 11.366760 11.454636 32 H 2.664038 4.560796 5.494434 6.567559 6.385771 33 H 4.927446 2.929827 4.584421 4.224997 3.305142 34 H 5.716736 3.048834 4.003102 3.160026 2.427713 35 H 4.357136 2.421909 3.946036 2.677767 3.353456 36 H 3.345236 2.366852 4.623705 3.946887 4.088923 37 H 3.345339 2.435522 3.172921 2.614892 3.902890 38 H 2.636554 2.358678 2.745041 3.271806 3.978636 39 H 2.070064 3.033407 4.993006 4.576117 5.272882 40 H 3.056109 4.442339 5.207760 5.272858 6.344696 41 H 2.766811 5.311210 6.332189 6.829423 7.443217 42 H 2.103329 4.831275 6.799988 6.890527 7.212300 43 H 6.374495 4.479187 5.946402 4.632378 4.682155 44 H 7.761552 10.232911 11.606710 12.539401 12.162086 45 H 6.845097 9.092975 10.244245 11.330582 10.870209 46 H 6.439468 5.492833 7.490592 6.458211 6.361264 47 H 5.580840 4.709000 6.809249 6.139362 5.699989 48 H 3.985376 4.973253 6.191785 5.566572 6.853739 49 H 3.945806 6.821325 8.310853 8.527126 9.146807 50 H 9.044261 7.170312 8.493431 7.496678 6.856352 31 32 33 34 35 31 H 0.000000 32 H 6.441760 0.000000 33 H 9.854657 6.426455 0.000000 34 H 11.202750 7.349024 1.758626 0.000000 35 H 9.921022 6.609365 3.100991 2.555106 0.000000 36 H 8.391476 5.655750 2.523674 3.086098 1.778457 37 H 9.366293 5.305857 4.986288 4.644197 2.674590 38 H 8.815837 3.797593 5.267644 5.273209 3.924354 39 H 7.171478 4.720839 4.679003 5.112109 3.047911 40 H 7.819626 4.511957 7.052429 7.171517 5.125759 41 H 6.036732 3.150197 7.649697 8.234392 6.525532 42 H 4.546444 3.817542 6.098729 7.096370 5.514312 43 H 11.082476 8.576243 3.064482 2.500961 2.583682 44 H 4.484081 6.223320 11.002822 12.466212 11.844112 45 H 5.277707 4.905769 10.025086 11.410157 10.933255 46 H 9.826975 8.663084 3.677393 4.178619 4.000706 47 H 9.050508 7.499970 2.581403 3.711199 3.962695 48 H 8.100007 6.228072 6.991507 6.986799 4.519091 49 H 4.266179 4.693931 8.619822 9.420465 7.545464 50 H 12.898872 10.856153 4.548182 4.492030 5.924387 36 37 38 39 40 36 H 0.000000 37 H 3.331704 0.000000 38 H 4.031313 1.787905 0.000000 39 H 2.322783 2.523263 3.080801 0.000000 40 H 5.057338 2.785580 2.556274 2.989013 0.000000 41 H 5.864130 4.576587 3.657582 3.842617 2.290544 42 H 4.202873 4.854591 4.556754 2.663172 3.892281 43 H 3.053181 5.255337 6.421670 5.062492 7.587137 44 H 10.336463 11.046532 9.845198 9.446565 9.620535 45 H 9.533840 10.029240 8.669520 8.725911 8.765270 46 H 3.360855 6.400393 7.370267 5.216308 8.140256 47 H 2.828916 6.134341 6.728828 4.857805 7.772783 48 H 4.591082 3.055801 3.985210 2.581987 2.308243 49 H 6.582841 6.110636 5.648249 4.507823 3.893534 50 H 5.872515 8.559760 9.425209 8.123159 10.837537 41 42 43 44 45 41 H 0.000000 42 H 3.031740 0.000000 43 H 8.793579 7.129147 0.000000 44 H 7.439235 7.002869 13.169315 0.000000 45 H 6.649733 6.551658 12.390521 1.750135 0.000000 46 H 8.891232 6.554667 2.332878 12.238857 11.726521 47 H 8.216519 5.857154 2.928741 10.992332 10.393439 48 H 4.003714 4.119933 6.627321 10.794058 10.186856 49 H 2.366923 2.679895 9.451990 6.881051 6.658843 50 H 11.704279 9.638045 3.506306 14.640490 13.939175 46 47 48 49 50 46 H 0.000000 47 H 1.631575 0.000000 48 H 7.021950 7.094851 0.000000 49 H 9.012040 8.480423 4.470578 0.000000 50 H 3.534525 3.882528 9.992624 12.205952 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.490400 1.853539 2.580552 2 6 0 -4.970870 -1.653211 -1.753456 3 6 0 -2.798191 -0.116906 1.701204 4 6 0 4.353884 -0.595086 0.461302 5 6 0 3.331236 0.483456 0.083850 6 6 0 1.305278 2.363937 0.871706 7 6 0 -4.337622 -1.289841 0.815751 8 6 0 -5.433921 -2.113279 0.464968 9 6 0 -3.643265 -0.728014 -0.255933 10 6 0 0.319717 1.895298 -0.191385 11 6 0 -0.659616 3.006318 -0.708581 12 6 0 -2.038332 2.287855 -0.635890 13 6 0 -1.669583 0.803831 -0.397794 14 6 0 5.079423 -1.073149 -0.805872 15 6 0 6.144862 -2.107722 -0.424598 16 7 0 -6.201744 -2.731539 1.385374 17 7 0 4.097392 -1.554276 -1.786886 18 7 0 -5.724224 -2.277904 -0.840466 19 7 0 -3.911717 -0.852813 -1.560128 20 7 0 -3.791734 -0.899726 2.028603 21 7 0 -2.639507 0.032102 0.325932 22 8 0 -0.382990 3.387723 -2.032554 23 8 0 -2.766114 2.501099 -1.808759 24 8 0 6.824668 -2.514293 -1.508887 25 8 0 6.322430 -2.537463 0.693544 26 8 0 -0.462853 0.855401 0.375481 27 16 0 2.307447 0.964306 1.523501 28 1 0 2.918275 2.296125 3.399449 29 1 0 4.027737 2.626150 2.024135 30 1 0 4.185224 1.115792 2.986281 31 1 0 -5.262364 -1.815055 -2.789693 32 1 0 -2.129627 0.372066 2.396705 33 1 0 3.855808 -1.451264 0.930637 34 1 0 5.092951 -0.226135 1.178228 35 1 0 3.803934 1.379217 -0.334997 36 1 0 2.626412 0.084274 -0.650388 37 1 0 1.973310 3.145127 0.491930 38 1 0 0.769399 2.738192 1.749551 39 1 0 0.851590 1.520101 -1.079023 40 1 0 -0.661999 3.877116 -0.036082 41 1 0 -2.569950 2.644846 0.260276 42 1 0 -1.507798 0.319517 -1.369486 43 1 0 5.599817 -0.225287 -1.270831 44 1 0 -6.992876 -3.280529 1.078730 45 1 0 -5.992526 -2.651815 2.369850 46 1 0 4.563741 -1.784793 -2.662524 47 1 0 3.668753 -2.419509 -1.454977 48 1 0 0.454083 3.876594 -2.056564 49 1 0 -3.579869 1.970806 -1.771485 50 1 0 7.466035 -3.193223 -1.218268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2424787 0.0722435 0.0655584 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2690.4171875089 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.99580058 A.U. after 12 cycles Convg = 0.9526D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003492484 RMS 0.000639852 Step number 5 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-01 RLast= 5.14D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00230 0.00236 0.00298 0.00304 Eigenvalues --- 0.00313 0.00347 0.00722 0.00967 0.01178 Eigenvalues --- 0.01254 0.01343 0.01389 0.01824 0.02084 Eigenvalues --- 0.02097 0.02171 0.02218 0.02222 0.02261 Eigenvalues --- 0.02325 0.02362 0.02381 0.02406 0.02860 Eigenvalues --- 0.02894 0.03041 0.03734 0.03769 0.04004 Eigenvalues --- 0.04075 0.04201 0.04260 0.04313 0.04530 Eigenvalues --- 0.04781 0.04882 0.04918 0.05131 0.05217 Eigenvalues --- 0.05240 0.05350 0.05407 0.05528 0.05870 Eigenvalues --- 0.05991 0.06167 0.06540 0.07145 0.07727 Eigenvalues --- 0.07788 0.07800 0.08518 0.09167 0.09204 Eigenvalues --- 0.10094 0.11778 0.12620 0.12681 0.13028 Eigenvalues --- 0.13361 0.13546 0.15272 0.15667 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16009 0.16044 0.16649 Eigenvalues --- 0.16979 0.17502 0.19040 0.19090 0.19905 Eigenvalues --- 0.21798 0.22041 0.22120 0.23095 0.23672 Eigenvalues --- 0.23949 0.24984 0.24999 0.25000 0.25015 Eigenvalues --- 0.25109 0.25570 0.25753 0.25902 0.25967 Eigenvalues --- 0.26722 0.27170 0.27897 0.28062 0.28182 Eigenvalues --- 0.29183 0.33897 0.34278 0.34317 0.34324 Eigenvalues --- 0.34358 0.34385 0.34478 0.34618 0.34639 Eigenvalues --- 0.34675 0.34817 0.34827 0.34860 0.34869 Eigenvalues --- 0.35166 0.36512 0.38378 0.38569 0.39813 Eigenvalues --- 0.40282 0.40756 0.41425 0.43130 0.44006 Eigenvalues --- 0.44026 0.44084 0.44722 0.49289 0.50285 Eigenvalues --- 0.50929 0.51181 0.51432 0.51704 0.52868 Eigenvalues --- 0.53766 0.55666 0.56111 0.61236 0.63119 Eigenvalues --- 0.64921 0.72391 0.85834 0.979001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.895 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.08728 -0.08728 Cosine: 0.895 > 0.500 Length: 1.115 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.32701169 RMS(Int)= 0.01355199 Iteration 2 RMS(Cart)= 0.07203211 RMS(Int)= 0.00033726 Iteration 3 RMS(Cart)= 0.00085095 RMS(Int)= 0.00008589 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008589 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43674 0.00226 0.00110 0.00970 0.01080 3.44754 R2 2.06474 0.00009 0.00001 0.00035 0.00036 2.06510 R3 2.06600 -0.00055 -0.00005 -0.00163 -0.00168 2.06432 R4 2.06289 0.00003 0.00000 0.00016 0.00016 2.06305 R5 2.52923 0.00008 -0.00042 -0.00016 -0.00058 2.52864 R6 2.53520 0.00030 0.00029 0.00025 0.00054 2.53574 R7 2.05707 -0.00070 0.00144 -0.00034 0.00111 2.05817 R8 2.46906 0.00078 -0.00066 0.00096 0.00030 2.46936 R9 2.63124 -0.00064 0.00076 -0.00050 0.00027 2.63152 R10 2.04387 -0.00074 0.00108 -0.00064 0.00044 2.04431 R11 2.89784 -0.00092 -0.00001 -0.00383 -0.00384 2.89400 R12 2.90347 0.00149 -0.00011 0.00549 0.00538 2.90885 R13 2.07129 0.00016 -0.00001 0.00056 0.00055 2.07184 R14 2.06692 -0.00006 -0.00003 -0.00015 -0.00018 2.06674 R15 3.45978 0.00270 0.00177 0.01174 0.01351 3.47328 R16 2.07118 -0.00029 -0.00007 -0.00078 -0.00085 2.07033 R17 2.06597 0.00009 -0.00017 0.00040 0.00023 2.06620 R18 2.87904 -0.00034 -0.00051 -0.00182 -0.00233 2.87671 R19 3.47840 0.00278 0.00219 0.01228 0.01447 3.49287 R20 2.07074 -0.00081 0.00002 -0.00244 -0.00242 2.06832 R21 2.06823 0.00030 -0.00004 0.00101 0.00097 2.06920 R22 2.67446 -0.00032 0.00009 -0.00068 -0.00059 2.67387 R23 2.63635 -0.00022 -0.00018 -0.00068 -0.00086 2.63548 R24 2.61929 -0.00038 0.00101 0.00020 0.00121 2.62050 R25 2.54864 -0.00138 0.00049 -0.00156 -0.00107 2.54758 R26 2.54625 0.00048 0.00026 0.00071 0.00097 2.54722 R27 2.52727 0.00011 0.00016 -0.00025 -0.00009 2.52718 R28 2.62112 -0.00090 0.00119 -0.00113 0.00006 2.62119 R29 2.96449 0.00050 0.00072 0.00204 0.00278 2.96727 R30 2.68257 0.00026 -0.00041 0.00051 0.00009 2.68266 R31 2.08004 -0.00010 0.00012 -0.00020 -0.00008 2.07996 R32 2.94114 0.00183 0.00099 0.00705 0.00806 2.94920 R33 2.65565 -0.00098 -0.00095 -0.00297 -0.00392 2.65173 R34 2.07917 -0.00024 0.00015 -0.00064 -0.00049 2.07868 R35 2.92450 0.00027 0.00030 0.00146 0.00174 2.92624 R36 2.63937 -0.00060 -0.00091 -0.00209 -0.00300 2.63637 R37 2.08142 -0.00001 0.00023 0.00009 0.00031 2.08174 R38 2.71233 0.00088 -0.00016 0.00240 0.00224 2.71458 R39 2.71017 -0.00053 0.00005 -0.00130 -0.00127 2.70890 R40 2.07433 0.00002 0.00003 0.00005 0.00008 2.07441 R41 2.89743 0.00090 0.00263 0.00408 0.00671 2.90414 R42 2.77620 -0.00123 -0.00075 -0.00373 -0.00448 2.77172 R43 2.07515 0.00000 -0.00002 0.00011 0.00010 2.07524 R44 2.53753 0.00349 0.00325 0.00601 0.00925 2.54678 R45 2.28840 -0.00058 -0.00089 -0.00078 -0.00166 2.28674 R46 1.90976 -0.00121 0.00124 -0.00069 0.00055 1.91030 R47 1.90789 -0.00123 0.00122 -0.00072 0.00050 1.90839 R48 1.92470 -0.00002 -0.00005 -0.00011 -0.00016 1.92454 R49 1.92949 -0.00017 -0.00004 -0.00043 -0.00047 1.92902 R50 1.83241 0.00017 -0.00015 0.00014 -0.00000 1.83241 R51 1.83683 0.00058 -0.00014 0.00109 0.00095 1.83778 R52 1.84842 -0.00094 0.00207 0.00041 0.00248 1.85089 A1 1.86825 0.00149 -0.00038 0.01022 0.00983 1.87808 A2 1.94918 -0.00219 -0.00024 -0.01492 -0.01514 1.93404 A3 1.87507 0.00101 0.00027 0.00604 0.00629 1.88136 A4 1.93109 0.00022 0.00050 0.00149 0.00202 1.93311 A5 1.90549 -0.00075 -0.00071 -0.00293 -0.00369 1.90180 A6 1.93256 0.00029 0.00052 0.00062 0.00115 1.93370 A7 2.24534 -0.00033 0.00133 0.00064 0.00196 2.24730 A8 2.01445 0.00032 -0.00071 0.00065 -0.00007 2.01438 A9 2.02338 0.00001 -0.00062 -0.00126 -0.00188 2.02150 A10 1.98043 -0.00004 0.00044 0.00014 0.00053 1.98096 A11 2.18926 0.00002 0.00105 0.00037 0.00137 2.19063 A12 2.11334 0.00002 -0.00149 -0.00081 -0.00236 2.11098 A13 1.90790 0.00109 -0.00073 0.00492 0.00419 1.91209 A14 1.93023 -0.00023 0.00009 -0.00065 -0.00057 1.92967 A15 1.95488 -0.00045 0.00180 -0.00167 0.00012 1.95500 A16 1.90148 -0.00045 -0.00079 -0.00286 -0.00365 1.89782 A17 1.90336 -0.00017 -0.00023 0.00120 0.00096 1.90432 A18 1.86489 0.00018 -0.00017 -0.00113 -0.00131 1.86359 A19 1.94345 0.00119 0.00040 0.00435 0.00475 1.94820 A20 1.96197 0.00063 0.00074 0.00495 0.00569 1.96766 A21 1.91606 -0.00101 -0.00017 -0.00438 -0.00457 1.91148 A22 1.90394 -0.00165 -0.00015 -0.01570 -0.01584 1.88811 A23 1.83744 0.00045 -0.00115 0.00684 0.00570 1.84314 A24 1.89632 0.00036 0.00021 0.00402 0.00424 1.90056 A25 1.94486 -0.00008 0.00012 -0.00259 -0.00249 1.94236 A26 1.95177 0.00093 0.00199 0.00671 0.00866 1.96043 A27 1.92637 -0.00026 -0.00122 0.00168 0.00043 1.92680 A28 1.91016 -0.00115 0.00022 -0.01393 -0.01371 1.89645 A29 1.81582 0.00041 -0.00203 0.00338 0.00134 1.81716 A30 1.90996 0.00008 0.00071 0.00445 0.00513 1.91509 A31 2.01468 0.00028 -0.00056 0.00030 -0.00026 2.01442 A32 2.32638 -0.00019 0.00023 -0.00064 -0.00040 2.32598 A33 1.94208 -0.00009 0.00033 0.00029 0.00060 1.94268 A34 2.13954 0.00028 0.00013 0.00127 0.00140 2.14094 A35 2.06930 -0.00011 0.00020 -0.00055 -0.00036 2.06894 A36 2.07432 -0.00016 -0.00033 -0.00071 -0.00104 2.07328 A37 2.22892 -0.00015 0.00123 0.00078 0.00201 2.23093 A38 1.83239 0.00034 -0.00024 0.00031 0.00006 1.83245 A39 2.22119 -0.00019 -0.00104 -0.00115 -0.00219 2.21900 A40 1.99989 0.00053 0.00018 0.00161 0.00182 2.00171 A41 1.87896 -0.00038 -0.00125 -0.00660 -0.00784 1.87112 A42 1.93369 -0.00000 0.00073 0.00132 0.00205 1.93573 A43 1.88211 -0.00016 0.00040 0.00148 0.00184 1.88395 A44 1.85167 -0.00017 -0.00122 -0.00076 -0.00200 1.84968 A45 1.91634 0.00020 0.00125 0.00330 0.00457 1.92091 A46 1.78307 -0.00029 -0.00035 0.00044 0.00004 1.78311 A47 1.96052 -0.00042 0.00005 -0.00415 -0.00410 1.95642 A48 1.93946 0.00031 -0.00060 0.00129 0.00071 1.94016 A49 1.92161 0.00062 -0.00143 0.00107 -0.00036 1.92125 A50 1.91228 -0.00021 -0.00042 0.00023 -0.00017 1.91212 A51 1.94064 -0.00002 0.00244 0.00114 0.00358 1.94422 A52 1.81190 0.00001 -0.00002 0.00335 0.00325 1.81515 A53 1.93039 0.00037 -0.00137 0.00041 -0.00093 1.92945 A54 1.89225 -0.00005 -0.00054 0.00253 0.00202 1.89427 A55 1.98205 -0.00029 0.00027 -0.00355 -0.00325 1.97881 A56 1.87615 0.00001 -0.00103 -0.00147 -0.00250 1.87365 A57 1.96303 -0.00004 0.00246 -0.00076 0.00168 1.96471 A58 2.01768 -0.00042 0.00012 -0.00370 -0.00353 2.01415 A59 1.82240 -0.00003 0.00037 0.00404 0.00432 1.82672 A60 1.89866 -0.00000 -0.00030 -0.00217 -0.00250 1.89616 A61 1.89237 0.00046 -0.00146 0.00075 -0.00068 1.89169 A62 1.88465 0.00008 -0.00070 -0.00115 -0.00188 1.88277 A63 1.94889 -0.00009 0.00216 0.00258 0.00477 1.95365 A64 1.91028 -0.00054 -0.00167 -0.00541 -0.00708 1.90320 A65 1.91450 0.00100 -0.00039 0.00610 0.00570 1.92020 A66 1.91001 -0.00011 0.00057 0.00107 0.00160 1.91162 A67 1.99278 -0.00051 0.00145 -0.00314 -0.00168 1.99110 A68 1.87231 0.00021 -0.00058 -0.00099 -0.00157 1.87074 A69 1.86178 -0.00005 0.00070 0.00258 0.00326 1.86505 A70 1.93403 -0.00009 -0.00232 -0.00179 -0.00447 1.92956 A71 2.17846 0.00041 0.00113 0.00224 0.00301 2.18147 A72 2.16990 -0.00028 0.00112 0.00148 0.00224 2.17213 A73 2.08017 -0.00007 -0.00020 -0.00063 -0.00083 2.07934 A74 2.10747 0.00008 0.00011 0.00059 0.00070 2.10817 A75 2.09554 -0.00000 0.00009 0.00005 0.00014 2.09568 A76 1.92000 0.00020 0.00050 0.00226 0.00276 1.92276 A77 1.91886 0.00010 0.00076 0.00155 0.00231 1.92116 A78 1.85448 -0.00008 -0.00025 0.00003 -0.00023 1.85425 A79 2.07441 0.00009 -0.00061 -0.00017 -0.00079 2.07362 A80 1.93337 0.00022 -0.00160 -0.00115 -0.00276 1.93060 A81 1.82229 -0.00027 -0.00021 -0.00090 -0.00112 1.82117 A82 1.84754 0.00006 -0.00030 0.00003 -0.00033 1.84721 A83 2.25568 0.00093 0.00069 0.00437 0.00499 2.26067 A84 2.17993 -0.00099 -0.00039 -0.00455 -0.00500 2.17493 A85 1.90719 -0.00023 0.00154 -0.00074 0.00080 1.90799 A86 1.89731 -0.00017 0.00118 -0.00048 0.00071 1.89801 A87 1.87780 0.00036 -0.00270 -0.00048 -0.00318 1.87462 A88 1.84927 0.00082 0.00020 0.00977 0.00986 1.85913 A89 1.79438 0.00093 -0.00710 0.01029 0.00258 1.79696 A90 1.76009 0.00049 -0.00703 0.00680 -0.00085 1.75924 A91 1.79847 0.00056 -0.00598 0.00717 0.00051 1.79899 D1 3.00465 0.00030 -0.00568 -0.00387 -0.00943 2.99522 D2 1.15084 -0.00068 0.00597 -0.01620 -0.01041 1.14043 D3 0.88856 0.00038 -0.00589 -0.00342 -0.00915 0.87941 D4 -0.96526 -0.00060 0.00575 -0.01574 -0.01013 -0.97539 D5 -1.23382 0.00070 -0.00656 0.00098 -0.00541 -1.23923 D6 -3.08763 -0.00028 0.00508 -0.01135 -0.00639 -3.09403 D7 0.00758 0.00006 0.00011 0.00335 0.00346 0.01104 D8 -3.12868 -0.00002 0.00063 -0.00099 -0.00037 -3.12905 D9 0.00754 0.00006 0.00073 0.00304 0.00375 0.01130 D10 -3.13940 0.00015 0.00021 0.00740 0.00760 -3.13180 D11 -0.00866 -0.00024 0.00036 -0.01215 -0.01179 -0.02045 D12 -3.13130 0.00015 0.00060 0.00641 0.00702 -3.12428 D13 0.00839 0.00034 -0.00090 0.01779 0.01690 0.02529 D14 3.14146 0.00000 -0.00137 -0.00216 -0.00360 3.13785 D15 3.13196 -0.00003 -0.00110 0.00015 -0.00091 3.13104 D16 -0.01816 -0.00037 -0.00157 -0.01981 -0.02142 -0.03958 D17 3.03419 0.00009 -0.00488 -0.13036 -0.13524 2.89895 D18 -1.10653 -0.00072 -0.00424 -0.14400 -0.14824 -1.25477 D19 1.00640 -0.00055 -0.00361 -0.13865 -0.14225 0.86416 D20 0.94068 0.00010 -0.00349 -0.12955 -0.13303 0.80765 D21 3.08315 -0.00071 -0.00285 -0.14319 -0.14604 2.93711 D22 -1.08711 -0.00054 -0.00221 -0.13784 -0.14004 -1.22714 D23 -1.13746 0.00032 -0.00449 -0.12658 -0.13108 -1.26855 D24 1.00500 -0.00049 -0.00385 -0.14023 -0.14408 0.86091 D25 3.11793 -0.00032 -0.00322 -0.13487 -0.13809 2.97984 D26 3.09917 -0.00005 -0.00005 -0.04288 -0.04293 3.05623 D27 -0.98495 -0.00038 0.00034 -0.04641 -0.04607 -1.03103 D28 1.05196 0.00007 0.00129 -0.03917 -0.03787 1.01409 D29 -1.07293 0.00005 -0.00089 -0.04243 -0.04332 -1.11625 D30 1.12614 -0.00028 -0.00050 -0.04595 -0.04646 1.07967 D31 -3.12013 0.00018 0.00045 -0.03872 -0.03827 3.12479 D32 0.95660 -0.00007 -0.00167 -0.04471 -0.04638 0.91022 D33 -3.12752 -0.00040 -0.00128 -0.04824 -0.04952 3.10615 D34 -1.09060 0.00005 -0.00032 -0.04100 -0.04132 -1.13192 D35 1.21814 -0.00012 0.00787 0.03044 0.03818 1.25632 D36 3.04241 0.00085 -0.00480 0.04289 0.03820 3.08060 D37 -0.95729 -0.00056 0.00676 0.03232 0.03896 -0.91833 D38 0.86698 0.00040 -0.00592 0.04477 0.03897 0.90595 D39 -2.98963 -0.00043 0.00719 0.03158 0.03866 -2.95097 D40 -1.16536 0.00054 -0.00548 0.04403 0.03868 -1.12669 D41 3.05285 -0.00024 -0.00747 -0.22594 -0.23342 2.81943 D42 0.95946 -0.00009 -0.00721 -0.22414 -0.23132 0.72813 D43 -1.13618 -0.00009 -0.00840 -0.22482 -0.23321 -1.36939 D44 -1.08617 -0.00111 -0.00570 -0.24106 -0.24679 -1.33296 D45 3.10362 -0.00096 -0.00544 -0.23926 -0.24469 2.85893 D46 1.00799 -0.00096 -0.00663 -0.23994 -0.24658 0.76141 D47 1.04447 -0.00054 -0.00427 -0.22956 -0.23384 0.81062 D48 -1.04893 -0.00039 -0.00401 -0.22776 -0.23175 -1.28068 D49 3.13862 -0.00039 -0.00520 -0.22844 -0.23364 2.90498 D50 3.02485 0.00056 -0.00556 -0.07310 -0.07852 2.94633 D51 1.17429 -0.00072 0.00690 -0.08793 -0.08114 1.09315 D52 0.85704 0.00024 -0.00832 -0.06992 -0.07814 0.77890 D53 -0.99353 -0.00104 0.00414 -0.08476 -0.08076 -1.07428 D54 -1.18271 0.00046 -0.00818 -0.07043 -0.07848 -1.26119 D55 -3.03328 -0.00083 0.00428 -0.08527 -0.08110 -3.11438 D56 3.13793 0.00006 0.00074 0.00300 0.00374 -3.14151 D57 -0.01053 0.00005 0.00036 0.00247 0.00284 -0.00769 D58 -0.01346 -0.00008 0.00050 -0.00414 -0.00362 -0.01708 D59 3.12127 -0.00008 0.00012 -0.00467 -0.00453 3.11673 D60 0.02925 0.00009 0.00062 0.00472 0.00535 0.03460 D61 3.13310 0.00005 -0.00104 0.00300 0.00196 3.13506 D62 -3.10469 0.00019 0.00081 0.01030 0.01111 -3.09358 D63 -0.00084 0.00015 -0.00085 0.00858 0.00772 0.00688 D64 -3.12635 0.00017 0.00055 0.00881 0.00937 -3.11699 D65 0.00574 0.00005 0.00031 0.00189 0.00222 0.00796 D66 3.10255 0.00051 0.00265 0.01938 0.02203 3.12458 D67 -0.04099 0.00058 0.00288 0.02208 0.02496 -0.01603 D68 -0.03216 0.00051 0.00303 0.01992 0.02294 -0.00922 D69 3.10749 0.00058 0.00326 0.02261 0.02587 3.13336 D70 -0.00542 -0.00012 -0.00068 -0.00602 -0.00670 -0.01211 D71 3.12957 -0.00013 -0.00104 -0.00653 -0.00756 3.12201 D72 -0.02688 -0.00014 -0.00111 -0.00716 -0.00827 -0.03515 D73 -3.12266 -0.00010 0.00089 -0.00512 -0.00423 -3.12689 D74 -0.00414 -0.00028 0.00101 -0.01495 -0.01394 -0.01808 D75 -3.13768 0.00003 0.00145 0.00384 0.00521 -3.13246 D76 3.09993 -0.00032 -0.00061 -0.01660 -0.01718 3.08276 D77 -0.03361 -0.00001 -0.00017 0.00219 0.00197 -0.03163 D78 -2.30382 0.00053 0.00132 0.01235 0.01365 -2.29017 D79 1.92089 0.00016 0.00318 0.01276 0.01594 1.93683 D80 -0.26568 0.00027 0.00038 0.01341 0.01379 -0.25189 D81 -0.21218 0.00026 0.00014 0.00605 0.00617 -0.20601 D82 -2.27065 -0.00011 0.00200 0.00645 0.00845 -2.26220 D83 1.82596 -0.00000 -0.00080 0.00711 0.00631 1.83226 D84 1.84017 0.00032 0.00117 0.01021 0.01136 1.85152 D85 -0.21830 -0.00005 0.00303 0.01062 0.01364 -0.20466 D86 -2.40488 0.00006 0.00023 0.01127 0.01149 -2.39339 D87 2.75403 0.00009 -0.00083 -0.01860 -0.01944 2.73459 D88 0.58754 -0.00021 -0.00053 -0.01745 -0.01802 0.56951 D89 -1.42258 -0.00003 0.00004 -0.01909 -0.01907 -1.44166 D90 -0.20748 0.00015 0.00030 0.00828 0.00859 -0.19889 D91 -2.33951 0.00030 0.00071 0.01028 0.01100 -2.32851 D92 1.78378 0.00014 -0.00111 0.00926 0.00815 1.79193 D93 1.87855 -0.00022 -0.00050 0.00419 0.00370 1.88225 D94 -0.25349 -0.00007 -0.00008 0.00620 0.00612 -0.24737 D95 -2.41338 -0.00022 -0.00191 0.00518 0.00326 -2.41012 D96 -2.26511 0.00004 0.00135 0.00647 0.00783 -2.25728 D97 1.88604 0.00019 0.00177 0.00847 0.01025 1.89629 D98 -0.27385 0.00003 -0.00006 0.00746 0.00739 -0.26646 D99 -1.22117 -0.00176 -0.00922 -0.13634 -0.14559 -1.36676 D100 3.08750 -0.00154 -0.00795 -0.13514 -0.14308 2.94442 D101 0.96476 -0.00169 -0.00811 -0.13692 -0.14502 0.81974 D102 2.63845 -0.00012 -0.00212 -0.01844 -0.02056 2.61789 D103 0.56122 -0.00042 -0.00063 -0.02010 -0.02072 0.54051 D104 -1.52169 -0.00030 -0.00319 -0.02419 -0.02735 -1.54905 D105 -1.54737 0.00018 -0.00365 -0.01768 -0.02134 -1.56871 D106 2.65859 -0.00013 -0.00216 -0.01933 -0.02150 2.63709 D107 0.57568 -0.00001 -0.00472 -0.02343 -0.02814 0.54754 D108 0.63570 -0.00007 -0.00106 -0.02223 -0.02329 0.61241 D109 -1.44152 -0.00038 0.00043 -0.02388 -0.02345 -1.46497 D110 2.75875 -0.00026 -0.00213 -0.02798 -0.03008 2.72866 D111 3.04428 -0.00067 -0.00315 -0.05082 -0.05399 2.99029 D112 1.01537 -0.00074 -0.00237 -0.05307 -0.05541 0.95997 D113 -1.12034 -0.00049 -0.00309 -0.04780 -0.05090 -1.17124 D114 -1.50496 -0.00043 -0.00154 -0.03885 -0.04036 -1.54532 D115 1.62663 -0.00082 -0.00209 -0.06223 -0.06429 1.56234 D116 0.53331 -0.00041 -0.00203 -0.03547 -0.03754 0.49578 D117 -2.61828 -0.00079 -0.00258 -0.05885 -0.06147 -2.67975 D118 2.64769 -0.00020 -0.00069 -0.03261 -0.03329 2.61439 D119 -0.50391 -0.00059 -0.00124 -0.05599 -0.05723 -0.56114 D120 -0.71853 0.00025 0.00067 0.02269 0.02341 -0.69512 D121 -2.87883 0.00052 0.00110 0.02435 0.02547 -2.85336 D122 1.33010 0.00018 0.00157 0.02374 0.02535 1.35546 D123 -3.10854 0.00064 -0.00246 0.01943 0.01697 -3.09157 D124 0.07439 -0.00027 0.00097 -0.03094 -0.02997 0.04442 D125 1.02114 0.00011 -0.00172 0.01787 0.01615 1.03729 D126 -2.07911 -0.00080 0.00172 -0.03250 -0.03079 -2.10991 D127 -1.03778 0.00033 -0.00305 0.01718 0.01414 -1.02364 D128 2.14515 -0.00058 0.00038 -0.03319 -0.03280 2.11235 D129 3.04299 -0.00033 -0.00373 -0.07117 -0.07489 2.96811 D130 -1.20376 -0.00024 -0.00329 -0.06889 -0.07217 -1.27592 D131 -1.08897 -0.00064 -0.00517 -0.07584 -0.08101 -1.16998 D132 0.94746 -0.00055 -0.00473 -0.07356 -0.07829 0.86917 D133 0.97596 -0.00070 -0.00459 -0.07716 -0.08176 0.89420 D134 3.01239 -0.00061 -0.00416 -0.07488 -0.07904 2.93336 D135 -3.10653 -0.00045 0.00223 -0.02467 -0.02242 -3.12895 D136 -0.00603 0.00047 -0.00118 0.02543 0.02424 0.01820 Item Value Threshold Converged? Maximum Force 0.003492 0.002500 NO RMS Force 0.000640 0.001667 YES Maximum Displacement 1.556114 0.010000 NO RMS Displacement 0.390192 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.071564 0.000000 3 C 6.460223 4.358646 0.000000 4 C 3.395004 9.218372 6.556474 0.000000 5 C 2.865364 8.462897 5.817857 1.531439 0.000000 6 C 2.829855 7.899299 4.830353 4.282554 2.886451 7 C 8.470242 2.669793 2.128011 8.049057 7.407684 8 C 9.856110 2.312102 3.529329 9.237817 8.670400 9 C 7.998474 2.202883 2.217518 7.502836 6.691918 10 C 4.211125 6.572968 4.160379 4.734753 3.288930 11 C 5.431163 6.399126 4.494676 6.297055 4.827721 12 C 6.377084 4.970856 3.457753 6.908255 5.579105 13 C 5.986222 4.325838 2.559084 5.894696 4.749639 14 C 4.840631 9.408293 7.394780 1.539297 2.508536 15 C 5.715496 10.489355 8.442699 2.505008 3.858754 16 N 10.624791 3.538484 4.303885 10.054317 9.609041 17 N 5.621223 8.202290 6.737781 2.463035 2.908676 18 N 10.565846 1.338101 4.436876 9.750106 9.119500 19 N 8.849079 1.341857 3.522906 8.131997 7.266343 20 N 7.607168 4.031993 1.306729 7.515795 6.932306 21 N 6.658857 3.547538 1.392539 6.475491 5.565552 22 O 6.269925 6.800695 5.672047 6.863306 5.361229 23 O 7.650951 4.616524 4.408094 7.959046 6.619795 24 O 6.951725 10.944330 9.364177 3.699836 4.875593 25 O 5.593040 11.040308 8.629982 2.772559 4.289617 26 O 4.567258 5.596221 2.851993 4.664455 3.485884 27 S 1.824361 8.285627 4.882464 2.792494 1.837983 28 H 1.092803 10.265460 6.419558 4.408925 3.817666 29 H 1.092392 10.561389 7.197165 3.629525 2.967728 30 H 1.091719 10.569376 6.909823 3.113801 3.111635 31 H 10.870375 1.089139 5.394943 9.889268 9.112577 32 H 5.580959 5.419772 1.081803 6.065087 5.332941 33 H 3.661695 8.841212 6.015093 1.096370 2.174105 34 H 3.095328 10.243293 7.349536 1.093673 2.190203 35 H 2.949525 9.129399 6.635378 2.200595 1.095573 36 H 3.795304 7.515932 5.295693 2.158654 1.093388 37 H 2.845120 8.753429 5.903413 4.475501 3.057188 38 H 3.035970 8.072966 4.669338 5.082958 3.813233 39 H 4.557978 6.725021 4.879112 4.473573 3.012249 40 H 5.320022 7.156414 4.853060 6.768841 5.305329 41 H 6.483812 5.210963 3.145932 7.384742 6.106701 42 H 6.531302 4.016092 3.355405 5.944885 4.840716 43 H 5.018297 9.927658 8.057365 2.169216 2.725194 44 H 11.611882 3.839088 5.291333 10.932833 10.510437 45 H 10.314067 4.363460 4.133972 9.901765 9.519822 46 H 6.524064 8.534504 7.522779 3.350737 3.772502 47 H 5.929156 7.890170 6.407285 2.774829 3.404357 48 H 6.051397 7.762016 6.403941 6.884352 5.359846 49 H 8.254326 3.744305 4.160014 8.376638 7.130541 50 H 7.553118 11.684458 10.050803 4.389926 5.686947 6 7 8 9 10 6 C 0.000000 7 C 6.701778 0.000000 8 C 8.084396 1.414952 0.000000 9 C 5.932274 1.394637 2.375096 0.000000 10 C 1.522290 5.736213 7.050578 4.762458 0.000000 11 C 2.603810 5.846291 7.078636 4.785993 1.570214 12 C 3.667041 4.474234 5.632762 3.402527 2.435974 13 C 3.586222 3.601515 4.837733 2.500232 2.286364 14 C 5.383641 8.600383 9.663558 7.963684 5.533906 15 C 6.728378 9.582596 10.575254 9.092123 6.983966 16 N 9.066432 2.424601 1.348119 3.639767 8.156028 17 N 5.486823 7.656100 8.612082 6.963828 5.235468 18 N 8.588541 2.375199 1.347931 2.658676 7.385216 19 N 6.592949 2.453749 2.831009 1.337327 5.241110 20 N 6.128403 1.386709 2.571930 2.296404 5.442638 21 N 4.594874 2.206757 3.525087 1.387071 3.537406 22 O 3.516387 6.753598 7.866712 5.538257 2.468236 23 O 4.873592 4.858054 5.762026 3.653803 3.533982 24 O 7.755823 10.311040 11.203959 9.761624 7.855532 25 O 7.028556 9.870488 10.885282 9.522937 7.465874 26 O 2.368809 4.458680 5.802246 3.619106 1.419602 27 S 1.848348 6.793421 8.162430 6.251492 2.788719 28 H 3.009854 8.510587 9.913700 8.126637 4.475764 29 H 2.967627 9.165162 10.550602 8.559254 4.345699 30 H 3.797190 8.874967 10.226477 8.505702 5.067956 31 H 8.607141 3.758503 3.273199 3.195789 7.204628 32 H 4.201725 3.184110 4.563811 3.245663 3.859384 33 H 4.557948 7.469780 8.627562 7.091075 4.951818 34 H 4.665247 8.960780 10.182921 8.458287 5.392320 35 H 2.960065 8.237593 9.508917 7.413861 3.475861 36 H 3.037255 6.682247 7.887957 5.869654 2.897233 37 H 1.094509 7.725657 9.091342 6.877300 2.186569 38 H 1.094975 6.652719 8.055188 6.021835 2.162923 39 H 2.173657 6.231382 7.465268 5.134933 1.100666 40 H 2.644596 6.369439 7.633138 5.456870 2.218714 41 H 3.934811 4.305503 5.491415 3.513504 3.029099 42 H 4.154290 3.922087 4.973253 2.633563 2.710532 43 H 5.483967 9.290043 10.372403 8.529926 5.654840 44 H 10.018556 3.329067 2.041183 4.416232 9.055117 45 H 8.956547 2.648667 2.056953 4.015009 8.195476 46 H 6.303794 8.264414 9.124797 7.514231 5.946925 47 H 5.861794 7.210397 8.101708 6.672453 5.582869 48 H 3.468250 7.629156 8.782591 6.445314 2.787869 49 H 5.556184 4.208477 4.964456 3.032583 4.192932 50 H 8.570959 10.977525 11.836551 10.510980 8.734334 11 12 13 14 15 11 C 0.000000 12 C 1.560648 0.000000 13 C 2.450062 1.548499 0.000000 14 C 7.043774 7.600584 6.503448 0.000000 15 C 8.518988 9.020252 7.848617 1.536805 0.000000 16 N 8.230811 6.801049 6.017390 10.527784 11.318809 17 N 6.658908 6.980514 5.755745 1.466732 2.520431 18 N 7.292136 5.818638 5.107611 10.011870 10.978293 19 N 5.086075 3.704554 3.012932 8.393896 9.571212 20 N 5.707665 4.517169 3.649103 8.276058 9.202738 21 N 3.720650 2.523841 1.436492 7.118614 8.309520 22 O 1.403233 2.430721 3.324184 7.380953 8.907977 23 O 2.431146 1.395108 2.461408 8.468635 9.918282 24 O 9.336090 9.810057 8.618200 2.373290 1.347700 25 O 9.031626 9.518360 8.342339 2.441075 1.210090 26 O 2.419549 2.361469 1.433486 5.478915 6.817255 27 S 4.216751 4.920513 4.287612 4.153912 5.290505 28 H 5.483969 6.391172 6.168702 5.887322 6.741399 29 H 5.485511 6.632575 6.370646 4.889620 5.829671 30 H 6.386671 7.228814 6.668635 4.579914 5.185981 31 H 6.942423 5.567813 5.040201 9.952824 11.048210 32 H 4.349027 3.631707 2.869089 7.085486 8.111241 33 H 6.515198 6.914245 5.768486 2.157706 2.755021 34 H 6.925148 7.668077 6.766980 2.160511 2.662768 35 H 4.875801 5.875079 5.273986 2.883646 4.240227 36 H 4.408379 4.974894 4.007425 2.653782 4.119351 37 H 3.017989 4.354933 4.444319 5.485476 6.841298 38 H 2.761063 3.681973 3.831302 6.307129 7.575229 39 H 2.151407 3.031623 2.729949 5.002485 6.515745 40 H 1.099992 2.189720 3.257629 7.676619 9.115634 41 H 2.177635 1.101608 2.151488 8.232506 9.595582 42 H 2.913934 2.165545 1.097731 6.295045 7.661390 43 H 7.088630 7.815158 6.866968 1.098172 2.136598 44 H 9.081906 7.617526 6.868172 11.330162 12.091239 45 H 8.350497 6.988474 6.189841 10.485010 11.216750 46 H 7.284427 7.597716 6.397421 2.053876 2.795232 47 H 7.011414 7.142978 5.787031 2.054544 2.669325 48 H 1.951836 3.274660 4.133486 7.426842 8.949625 49 H 3.275917 1.940167 2.599816 8.845247 10.243683 50 H 10.236699 10.687853 9.463633 3.222936 1.888232 16 17 18 19 20 16 N 0.000000 17 N 9.524707 0.000000 18 N 2.320489 8.838548 0.000000 19 N 4.178003 7.261182 2.416481 0.000000 20 N 3.095667 7.529999 3.724127 3.591955 0.000000 21 N 4.631260 6.301841 4.025555 2.439734 2.257858 22 O 9.103447 6.940570 7.861422 5.517492 6.826084 23 O 7.005432 7.705896 5.641060 3.464728 5.248927 24 O 11.974378 2.910502 11.480230 10.093150 10.075767 25 O 11.520823 3.484716 11.417169 10.139216 9.343110 26 O 6.853747 4.988762 6.258004 4.322014 4.111661 27 S 9.004588 4.486806 8.807859 7.071537 6.057164 28 H 10.622627 6.591833 10.697895 9.054961 7.547045 29 H 11.401292 5.753305 11.164788 9.293012 8.400393 30 H 10.916154 5.526917 10.987176 9.400479 7.963329 31 H 4.375817 8.680424 2.056136 2.063984 5.120156 32 H 5.220836 6.635708 5.515438 4.507309 2.126072 33 H 9.340609 2.712351 9.237612 7.833799 6.858846 34 H 10.956980 3.401613 10.752105 9.137906 8.326614 35 H 10.507200 3.447431 9.884351 7.885663 7.809995 36 H 8.894414 2.458001 8.232509 6.332659 6.378281 37 H 10.111060 5.748274 9.523835 7.424965 7.205307 38 H 8.955347 6.432767 8.663460 6.801811 5.941770 39 H 8.635427 4.623333 7.651658 5.399957 6.105061 40 H 8.700896 7.448123 7.954765 5.882157 6.063819 41 H 6.530198 7.692652 5.857347 4.061885 4.146060 42 H 6.241065 5.370477 4.988048 2.696579 4.269120 43 H 11.313119 2.071614 10.640008 8.859514 9.019376 44 H 1.010889 10.268174 2.507330 4.727327 4.102433 45 H 1.009877 9.587920 3.243310 4.798844 2.835244 46 H 10.063869 1.018424 9.225423 7.656671 8.269184 47 H 8.918874 1.020793 8.394250 7.050476 7.062675 48 H 10.001374 7.152712 8.814471 6.470655 7.608093 49 H 6.213080 7.972867 4.756560 2.700849 4.792258 50 H 12.534314 3.800307 12.151502 10.880963 10.702542 21 22 23 24 25 21 N 0.000000 22 O 4.687898 0.000000 23 O 3.271963 2.552757 0.000000 24 O 9.104817 9.574509 10.578904 0.000000 25 O 8.688204 9.563193 10.525091 2.264044 0.000000 26 O 2.327531 3.490239 3.570474 7.718627 7.221128 27 S 4.946467 5.146386 6.187946 6.461177 5.399556 28 H 6.755804 6.441841 7.708950 8.001751 6.545368 29 H 7.225476 6.111063 7.812114 6.966611 5.834938 30 H 7.212492 7.236051 8.516249 6.475830 4.867818 31 H 4.470005 7.145297 4.974416 11.397694 11.681690 32 H 2.158464 5.652289 4.808051 9.141870 8.197753 33 H 6.110238 7.244190 8.019826 4.004573 2.743621 34 H 7.365668 7.499034 8.771035 3.913953 2.612342 35 H 6.272582 5.191395 6.831653 5.133236 4.756105 36 H 4.851092 4.867552 5.901782 4.961915 4.730364 37 H 5.577148 3.564135 5.408088 7.813916 7.190932 38 H 4.651075 3.886164 4.968077 8.670818 7.754777 39 H 4.069352 2.425053 3.818418 7.249803 7.151026 40 H 4.330490 2.074904 3.081613 10.019659 9.528621 41 H 2.602472 3.255934 2.083167 10.477430 9.978928 42 H 2.058283 3.356983 2.542484 8.279136 8.291405 43 H 7.658754 7.245339 8.606903 2.601023 3.112024 44 H 5.521520 9.883268 7.693943 12.681465 12.317044 45 H 4.757801 9.341955 7.367754 11.953903 11.315217 46 H 6.975245 7.404889 8.185583 2.688038 3.912690 47 H 6.100138 7.431567 7.903667 3.114646 3.415682 48 H 5.514007 0.969671 3.488171 9.624617 9.594827 49 H 3.000188 3.499131 0.972510 10.878240 10.839056 50 H 9.874145 10.519128 11.486523 0.979449 2.326249 26 27 28 29 30 26 O 0.000000 27 S 2.854488 0.000000 28 H 4.804715 2.393441 0.000000 29 H 4.993221 2.436762 1.798269 0.000000 30 H 5.236099 2.395294 1.778070 1.797746 0.000000 31 H 6.355437 9.075258 11.109196 11.290188 11.391443 32 H 2.646474 4.142359 5.451938 6.378791 6.025637 33 H 4.571710 2.876875 4.532805 4.177170 3.262635 34 H 5.455557 3.126278 4.131613 3.242057 2.573850 35 H 4.061945 2.415580 3.928718 2.637938 3.334119 36 H 2.932811 2.377985 4.640104 3.930606 4.116776 37 H 3.325831 2.430800 3.109673 2.568576 3.872302 38 H 2.737956 2.366965 2.809924 3.338895 4.027354 39 H 2.073314 3.162773 5.033400 4.515598 5.345707 40 H 3.061851 4.388854 5.169453 5.373979 6.339194 41 H 2.781722 5.138821 6.321391 6.848772 7.332474 42 H 2.106082 4.790309 6.859934 6.814993 7.174085 43 H 5.858363 4.509250 6.100168 4.823213 4.866540 44 H 7.772560 9.972616 11.626017 12.377370 11.895894 45 H 6.857124 8.782858 10.251119 11.154385 10.554726 46 H 5.768551 5.435060 7.520216 6.558673 6.435006 47 H 5.077514 4.707582 6.834452 6.231168 5.745070 48 H 4.039025 5.176345 6.221475 5.742180 7.055170 49 H 3.924771 6.698919 8.309697 8.503879 9.059941 50 H 8.545061 7.175618 8.580957 7.607369 6.966414 31 32 33 34 35 31 H 0.000000 32 H 6.439596 0.000000 33 H 9.581340 5.522202 0.000000 34 H 10.936411 6.745430 1.757928 0.000000 35 H 9.712111 6.143685 3.095384 2.511185 0.000000 36 H 8.115591 4.999135 2.570936 3.077913 1.780893 37 H 9.389415 5.293804 4.976266 4.704627 2.725177 38 H 8.844420 3.914875 5.215847 5.379307 3.955546 39 H 7.237261 4.705870 4.858023 5.194444 3.037260 40 H 7.749521 4.537237 6.977798 7.267588 5.299166 41 H 5.916500 3.220408 7.288753 8.080409 6.465379 42 H 4.560334 3.807888 5.898651 6.897545 5.311255 43 H 10.403697 7.744356 3.065816 2.521457 2.664001 44 H 4.481907 6.225690 10.219068 11.856449 11.404034 45 H 5.277944 4.909156 9.124366 10.743334 10.454737 46 H 8.902274 7.507705 3.677009 4.180801 4.129060 47 H 8.421113 6.349703 2.606610 3.729926 4.151681 48 H 8.105202 6.259118 7.379142 7.405273 5.007102 49 H 4.100414 4.754523 8.333576 9.244473 7.453646 50 H 12.153217 9.808663 4.574178 4.463596 5.971430 36 37 38 39 40 36 H 0.000000 37 H 3.365643 0.000000 38 H 4.014311 1.790517 0.000000 39 H 2.443432 2.451126 3.071997 0.000000 40 H 5.081216 2.973677 2.407831 2.986200 0.000000 41 H 5.621559 4.710104 3.638859 3.854501 2.295722 42 H 3.928439 4.870232 4.613240 2.709564 3.907519 43 H 2.925627 5.375243 6.477758 4.986635 7.715187 44 H 9.758640 11.051025 9.927976 9.488056 9.577996 45 H 8.898626 10.029710 8.768615 8.760419 8.733078 46 H 3.278598 6.484199 7.292606 5.210743 8.134170 47 H 2.941349 6.278885 6.711841 5.114140 7.795211 48 H 5.024187 3.223700 3.859591 2.674861 2.263669 49 H 6.346541 6.192938 5.621573 4.487326 3.909077 50 H 5.838506 8.642542 9.445569 8.172993 10.894919 41 42 43 44 45 41 H 0.000000 42 H 3.025676 0.000000 43 H 8.520559 6.597199 0.000000 44 H 7.378359 7.003630 12.113775 0.000000 45 H 6.609853 6.553854 11.317239 1.750684 0.000000 46 H 8.387840 5.868597 2.307408 10.746965 10.201502 47 H 7.774565 5.450590 2.925128 9.643751 8.945988 48 H 3.977788 4.203460 7.177416 10.802598 10.198601 49 H 2.385998 2.616612 9.070018 6.844912 6.650092 50 H 11.318116 9.153986 3.497799 13.225042 12.475401 46 47 48 49 50 46 H 0.000000 47 H 1.631168 0.000000 48 H 7.609794 7.736559 0.000000 49 H 8.435325 8.063837 4.447379 0.000000 50 H 3.594347 3.845777 10.567370 11.763167 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.640655 2.146467 2.336105 2 6 0 -4.825873 -1.607724 -1.621213 3 6 0 -2.300719 -0.304909 1.683945 4 6 0 4.116388 -0.578189 0.367354 5 6 0 3.191287 0.579116 -0.020118 6 6 0 1.370531 2.687539 0.735526 7 6 0 -3.864729 -1.494399 0.866991 8 6 0 -4.947021 -2.353941 0.563804 9 6 0 -3.362040 -0.762590 -0.208543 10 6 0 0.352296 2.216921 -0.293591 11 6 0 -0.786103 3.250995 -0.610309 12 6 0 -2.070599 2.372546 -0.491908 13 6 0 -1.528594 0.923591 -0.424021 14 6 0 4.550793 -1.336882 -0.899576 15 6 0 5.573218 -2.416674 -0.511674 16 7 0 -5.544039 -3.127609 1.492476 17 7 0 3.372710 -1.853682 -1.604093 18 7 0 -5.403365 -2.392353 -0.703947 19 7 0 -3.803188 -0.752081 -1.470970 20 7 0 -3.184782 -1.199294 2.038975 21 7 0 -2.333175 -0.000812 0.325403 22 8 0 -0.678043 3.773980 -1.907951 23 8 0 -2.918505 2.596118 -1.576987 24 8 0 6.021756 -3.059320 -1.608083 25 8 0 5.933911 -2.656841 0.618167 26 8 0 -0.255082 1.042494 0.223211 27 16 0 2.315986 1.265586 1.443025 28 1 0 3.173506 2.712957 3.145475 29 1 0 4.186744 2.811432 1.663105 30 1 0 4.308051 1.397372 2.766558 31 1 0 -5.245713 -1.673857 -2.624001 32 1 0 -1.572288 0.153401 2.339413 33 1 0 3.599952 -1.276556 1.036388 34 1 0 5.006471 -0.230944 0.899608 35 1 0 3.723149 1.398657 -0.515855 36 1 0 2.406360 0.211896 -0.686854 37 1 0 2.081303 3.407547 0.317985 38 1 0 0.863465 3.127827 1.600397 39 1 0 0.839096 1.997935 -1.256159 40 1 0 -0.816604 4.051363 0.143655 41 1 0 -2.554323 2.587980 0.474083 42 1 0 -1.434246 0.535966 -1.446694 43 1 0 5.054913 -0.644760 -1.587188 44 1 0 -6.323160 -3.711206 1.219930 45 1 0 -5.222160 -3.127770 2.449684 46 1 0 3.639758 -2.210551 -2.519799 47 1 0 2.978049 -2.644568 -1.093447 48 1 0 0.013803 4.453220 -1.923500 49 1 0 -3.638180 1.942530 -1.551165 50 1 0 6.657919 -3.741088 -1.308399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2136939 0.0843655 0.0710375 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2720.7286583599 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.99779887 A.U. after 15 cycles Convg = 0.5593D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002151636 RMS 0.000582850 Step number 6 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.10D+00 RLast= 9.45D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00182 0.00230 0.00243 0.00296 0.00302 Eigenvalues --- 0.00343 0.00347 0.00619 0.00884 0.01030 Eigenvalues --- 0.01290 0.01348 0.01389 0.01820 0.02092 Eigenvalues --- 0.02171 0.02211 0.02222 0.02251 0.02283 Eigenvalues --- 0.02354 0.02380 0.02382 0.02498 0.02864 Eigenvalues --- 0.02896 0.03043 0.03708 0.03775 0.04004 Eigenvalues --- 0.04108 0.04211 0.04268 0.04287 0.04567 Eigenvalues --- 0.04722 0.04817 0.04947 0.05138 0.05174 Eigenvalues --- 0.05273 0.05359 0.05425 0.05543 0.05869 Eigenvalues --- 0.06011 0.06177 0.06552 0.07218 0.07712 Eigenvalues --- 0.07788 0.07807 0.08472 0.09167 0.09245 Eigenvalues --- 0.10107 0.11813 0.12652 0.12808 0.13154 Eigenvalues --- 0.13346 0.13576 0.15383 0.15728 0.15993 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16019 0.16063 0.16656 Eigenvalues --- 0.17018 0.17643 0.19014 0.19226 0.19919 Eigenvalues --- 0.21783 0.22011 0.22465 0.23099 0.23663 Eigenvalues --- 0.23926 0.24959 0.24996 0.24998 0.25008 Eigenvalues --- 0.25121 0.25590 0.25783 0.25935 0.26176 Eigenvalues --- 0.26730 0.27178 0.28067 0.28133 0.28236 Eigenvalues --- 0.29024 0.33897 0.34281 0.34321 0.34328 Eigenvalues --- 0.34360 0.34397 0.34480 0.34617 0.34639 Eigenvalues --- 0.34666 0.34816 0.34851 0.34863 0.34874 Eigenvalues --- 0.35213 0.36517 0.38473 0.38660 0.39804 Eigenvalues --- 0.40262 0.40766 0.41425 0.43132 0.44006 Eigenvalues --- 0.44027 0.44081 0.44636 0.49246 0.50284 Eigenvalues --- 0.50927 0.51180 0.51430 0.51698 0.52867 Eigenvalues --- 0.53770 0.55652 0.56118 0.61235 0.63073 Eigenvalues --- 0.64846 0.72478 0.85567 0.979061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.327 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22361 -0.12781 -0.14199 0.04618 Cosine: 0.790 > 0.500 Length: 1.266 GDIIS step was calculated using 4 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.31187603 RMS(Int)= 0.01504833 Iteration 2 RMS(Cart)= 0.03519871 RMS(Int)= 0.00051339 Iteration 3 RMS(Cart)= 0.00058797 RMS(Int)= 0.00013743 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00013742 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013742 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44754 0.00009 0.00316 0.00756 0.01072 3.45826 R2 2.06510 -0.00010 -0.00004 0.00000 -0.00004 2.06506 R3 2.06432 0.00006 -0.00053 -0.00070 -0.00123 2.06309 R4 2.06305 0.00016 -0.00005 0.00077 0.00071 2.06376 R5 2.52864 -0.00006 0.00022 -0.00096 -0.00076 2.52788 R6 2.53574 0.00066 0.00076 0.00101 0.00175 2.53749 R7 2.05817 -0.00108 -0.00019 -0.00075 -0.00094 2.05724 R8 2.46936 0.00096 0.00073 0.00159 0.00228 2.47164 R9 2.63152 -0.00097 -0.00026 -0.00117 -0.00142 2.63009 R10 2.04431 -0.00093 -0.00037 -0.00089 -0.00126 2.04305 R11 2.89400 -0.00080 -0.00044 -0.00656 -0.00700 2.88700 R12 2.90885 0.00042 0.00133 0.00433 0.00566 2.91451 R13 2.07184 0.00024 0.00001 0.00127 0.00128 2.07312 R14 2.06674 -0.00023 -0.00007 -0.00086 -0.00093 2.06581 R15 3.47328 -0.00048 0.00429 0.00657 0.01086 3.48414 R16 2.07033 0.00003 -0.00045 -0.00022 -0.00067 2.06966 R17 2.06620 0.00089 -0.00034 0.00351 0.00317 2.06938 R18 2.87671 0.00215 -0.00029 0.00716 0.00687 2.88358 R19 3.49287 0.00080 0.00459 0.01341 0.01799 3.51087 R20 2.06832 -0.00027 -0.00063 -0.00238 -0.00302 2.06530 R21 2.06920 0.00013 0.00002 0.00122 0.00124 2.07045 R22 2.67387 -0.00004 -0.00020 -0.00037 -0.00056 2.67332 R23 2.63548 -0.00020 -0.00019 -0.00111 -0.00128 2.63421 R24 2.62050 -0.00085 -0.00001 -0.00012 -0.00016 2.62034 R25 2.54758 -0.00119 -0.00073 -0.00209 -0.00283 2.54475 R26 2.54722 0.00071 0.00066 0.00157 0.00223 2.54945 R27 2.52718 0.00081 0.00046 0.00092 0.00138 2.52857 R28 2.62119 -0.00163 -0.00016 -0.00309 -0.00320 2.61798 R29 2.96727 0.00055 0.00056 0.00424 0.00486 2.97213 R30 2.68266 0.00174 -0.00006 0.00563 0.00553 2.68819 R31 2.07996 -0.00071 -0.00010 -0.00240 -0.00250 2.07746 R32 2.94920 0.00100 0.00214 0.00852 0.01072 2.95992 R33 2.65173 -0.00029 -0.00084 -0.00354 -0.00438 2.64735 R34 2.07868 -0.00061 -0.00014 -0.00232 -0.00246 2.07622 R35 2.92624 -0.00078 0.00048 -0.00202 -0.00157 2.92467 R36 2.63637 0.00016 -0.00042 -0.00189 -0.00232 2.63405 R37 2.08174 0.00003 0.00006 0.00042 0.00048 2.08221 R38 2.71458 0.00096 0.00020 0.00450 0.00470 2.71927 R39 2.70890 -0.00134 -0.00035 -0.00461 -0.00504 2.70386 R40 2.07441 -0.00001 0.00006 -0.00003 0.00003 2.07444 R41 2.90414 -0.00053 0.00162 0.00390 0.00552 2.90966 R42 2.77172 -0.00038 -0.00145 -0.00373 -0.00517 2.76655 R43 2.07524 -0.00027 -0.00004 -0.00068 -0.00072 2.07452 R44 2.54678 -0.00009 0.00241 0.00676 0.00918 2.55596 R45 2.28674 -0.00041 -0.00020 -0.00161 -0.00181 2.28493 R46 1.91030 -0.00140 -0.00033 -0.00106 -0.00139 1.90892 R47 1.90839 -0.00145 -0.00034 -0.00116 -0.00150 1.90689 R48 1.92454 -0.00015 0.00002 -0.00064 -0.00063 1.92392 R49 1.92902 -0.00036 -0.00013 -0.00133 -0.00146 1.92756 R50 1.83241 -0.00008 0.00019 -0.00049 -0.00030 1.83211 R51 1.83778 0.00109 0.00027 0.00305 0.00332 1.84110 R52 1.85089 -0.00210 0.00037 -0.00054 -0.00017 1.85072 A1 1.87808 -0.00019 0.00253 0.00374 0.00628 1.88436 A2 1.93404 0.00028 -0.00454 -0.00547 -0.01001 1.92403 A3 1.88136 -0.00035 0.00286 -0.00097 0.00188 1.88323 A4 1.93311 -0.00000 0.00059 0.00201 0.00261 1.93572 A5 1.90180 0.00031 -0.00169 0.00069 -0.00101 1.90079 A6 1.93370 -0.00005 0.00036 0.00011 0.00047 1.93417 A7 2.24730 -0.00110 -0.00075 -0.00094 -0.00173 2.24557 A8 2.01438 0.00057 0.00075 0.00110 0.00185 2.01623 A9 2.02150 0.00053 0.00000 -0.00017 -0.00018 2.02132 A10 1.98096 -0.00028 0.00014 -0.00060 -0.00042 1.98054 A11 2.19063 -0.00012 0.00043 -0.00015 0.00024 2.19087 A12 2.11098 0.00041 -0.00068 0.00062 -0.00010 2.11087 A13 1.91209 -0.00031 0.00161 -0.00204 -0.00045 1.91163 A14 1.92967 0.00014 -0.00092 -0.00050 -0.00141 1.92826 A15 1.95500 -0.00011 0.00121 0.00067 0.00186 1.95686 A16 1.89782 -0.00017 -0.00133 -0.00647 -0.00781 1.89001 A17 1.90432 0.00039 -0.00048 0.00626 0.00575 1.91006 A18 1.86359 0.00007 -0.00022 0.00203 0.00184 1.86542 A19 1.94820 0.00009 0.00237 -0.00195 0.00041 1.94861 A20 1.96766 0.00018 0.00138 0.00877 0.01014 1.97780 A21 1.91148 -0.00027 -0.00142 -0.00642 -0.00787 1.90362 A22 1.88811 -0.00033 -0.00409 -0.01223 -0.01631 1.87180 A23 1.84314 -0.00044 0.00068 -0.00802 -0.00736 1.83578 A24 1.90056 0.00076 0.00098 0.01936 0.02029 1.92085 A25 1.94236 -0.00136 0.00068 -0.01122 -0.01060 1.93177 A26 1.96043 -0.00001 0.00359 -0.00080 0.00254 1.96296 A27 1.92680 0.00162 -0.00182 0.02350 0.02168 1.94848 A28 1.89645 0.00027 -0.00359 -0.01471 -0.01840 1.87805 A29 1.81716 0.00003 -0.00079 0.00301 0.00229 1.81944 A30 1.91509 -0.00057 0.00156 0.00004 0.00146 1.91655 A31 2.01442 0.00024 0.00036 -0.00026 0.00008 2.01450 A32 2.32598 0.00022 -0.00017 0.00066 0.00040 2.32638 A33 1.94268 -0.00045 -0.00021 -0.00061 -0.00084 1.94184 A34 2.14094 0.00010 0.00053 0.00143 0.00194 2.14288 A35 2.06894 -0.00004 -0.00009 -0.00064 -0.00071 2.06823 A36 2.07328 -0.00006 -0.00044 -0.00079 -0.00125 2.07204 A37 2.23093 -0.00053 -0.00040 0.00085 0.00035 2.23128 A38 1.83245 0.00065 0.00053 0.00116 0.00170 1.83415 A39 2.21900 -0.00013 -0.00020 -0.00282 -0.00318 2.21582 A40 2.00171 0.00128 0.00052 0.00864 0.00931 2.01102 A41 1.87112 0.00032 -0.00222 -0.00402 -0.00620 1.86492 A42 1.93573 -0.00074 0.00078 -0.00519 -0.00445 1.93128 A43 1.88395 -0.00109 0.00037 -0.00075 -0.00060 1.88335 A44 1.84968 -0.00004 -0.00107 -0.00217 -0.00323 1.84645 A45 1.92091 0.00024 0.00177 0.00376 0.00560 1.92651 A46 1.78311 0.00029 0.00019 0.00357 0.00357 1.78668 A47 1.95642 -0.00071 -0.00149 -0.00635 -0.00776 1.94867 A48 1.94016 0.00021 -0.00013 -0.00056 -0.00062 1.93954 A49 1.92125 0.00067 -0.00053 0.00486 0.00435 1.92560 A50 1.91212 -0.00041 -0.00047 -0.00214 -0.00251 1.90960 A51 1.94422 -0.00001 0.00219 0.00093 0.00307 1.94729 A52 1.81515 -0.00003 0.00070 0.00386 0.00426 1.81941 A53 1.92945 0.00065 -0.00079 0.00358 0.00287 1.93233 A54 1.89427 -0.00007 0.00004 0.00326 0.00339 1.89765 A55 1.97881 -0.00066 -0.00078 -0.00976 -0.01044 1.96836 A56 1.87365 0.00019 -0.00092 -0.00062 -0.00147 1.87218 A57 1.96471 -0.00007 0.00168 0.00028 0.00187 1.96658 A58 2.01415 -0.00074 -0.00112 -0.00766 -0.00857 2.00558 A59 1.82672 0.00043 0.00111 0.00962 0.01040 1.83712 A60 1.89616 -0.00019 -0.00049 -0.00581 -0.00637 1.88979 A61 1.89169 0.00022 -0.00080 0.00037 -0.00030 1.89140 A62 1.88277 0.00056 -0.00087 0.00340 0.00241 1.88518 A63 1.95365 -0.00032 0.00241 0.00014 0.00266 1.95631 A64 1.90320 0.00038 -0.00146 -0.00222 -0.00370 1.89950 A65 1.92020 -0.00057 0.00064 0.00194 0.00256 1.92276 A66 1.91162 0.00022 0.00028 0.00240 0.00266 1.91427 A67 1.99110 0.00048 -0.00006 0.00563 0.00558 1.99668 A68 1.87074 -0.00050 -0.00103 -0.00687 -0.00790 1.86284 A69 1.86505 -0.00001 0.00168 -0.00106 0.00063 1.86567 A70 1.92956 0.00061 -0.00062 -0.00264 -0.00362 1.92595 A71 2.18147 0.00050 0.00089 0.00388 0.00441 2.18588 A72 2.17213 -0.00111 -0.00018 -0.00097 -0.00150 2.17063 A73 2.07934 0.00001 -0.00017 -0.00060 -0.00079 2.07855 A74 2.10817 0.00002 0.00017 0.00069 0.00085 2.10902 A75 2.09568 -0.00003 0.00000 -0.00010 -0.00011 2.09557 A76 1.92276 -0.00015 0.00061 0.00349 0.00407 1.92683 A77 1.92116 0.00077 0.00065 0.00994 0.01055 1.93172 A78 1.85425 0.00000 0.00020 0.00374 0.00386 1.85812 A79 2.07362 0.00056 0.00026 0.00105 0.00129 2.07491 A80 1.93060 0.00087 0.00056 -0.00054 0.00001 1.93061 A81 1.82117 -0.00003 -0.00019 -0.00049 -0.00068 1.82049 A82 1.84721 0.00012 -0.00033 0.00035 -0.00008 1.84713 A83 2.26067 0.00133 0.00128 0.00972 0.01070 2.27137 A84 2.17493 -0.00146 -0.00103 -0.01090 -0.01218 2.16275 A85 1.90799 -0.00035 0.00057 -0.00122 -0.00065 1.90734 A86 1.89801 -0.00032 0.00030 -0.00128 -0.00098 1.89703 A87 1.87462 0.00063 0.00165 -0.00200 -0.00035 1.87427 A88 1.85913 0.00085 0.00270 0.01546 0.01767 1.87680 A89 1.79696 -0.00007 -0.00296 0.00573 0.00365 1.80062 A90 1.75924 0.00034 -0.00333 0.00726 0.00479 1.76404 A91 1.79899 0.00080 -0.00271 0.01227 0.01052 1.80951 D1 2.99522 0.00043 -0.00391 -0.00370 -0.00784 2.98738 D2 1.14043 -0.00049 -0.00127 -0.02037 -0.02144 1.11899 D3 0.87941 0.00039 -0.00353 -0.00525 -0.00899 0.87042 D4 -0.97539 -0.00054 -0.00088 -0.02193 -0.02259 -0.99798 D5 -1.23923 0.00051 -0.00306 -0.00144 -0.00471 -1.24394 D6 -3.09403 -0.00042 -0.00042 -0.01811 -0.01831 -3.11234 D7 0.01104 -0.00001 0.00081 0.00191 0.00274 0.01378 D8 -3.12905 0.00025 0.00049 0.01342 0.01390 -3.11515 D9 0.01130 0.00013 0.00141 0.00903 0.01041 0.02171 D10 -3.13180 -0.00014 0.00174 -0.00252 -0.00078 -3.13258 D11 -0.02045 0.00009 -0.00208 -0.00373 -0.00583 -0.02628 D12 -3.12428 -0.00009 0.00192 0.00020 0.00199 -3.12229 D13 0.02529 -0.00010 0.00266 0.00791 0.01056 0.03585 D14 3.13785 -0.00040 -0.00214 -0.02410 -0.02655 3.11130 D15 3.13104 0.00007 -0.00110 0.00417 0.00315 3.13419 D16 -0.03958 -0.00024 -0.00590 -0.02784 -0.03397 -0.07354 D17 2.89895 -0.00028 -0.03429 -0.07880 -0.11309 2.78586 D18 -1.25477 -0.00052 -0.03689 -0.08983 -0.12673 -1.38151 D19 0.86416 0.00037 -0.03569 -0.06380 -0.09948 0.76467 D20 0.80765 0.00004 -0.03309 -0.06919 -0.10229 0.70536 D21 2.93711 -0.00020 -0.03569 -0.08022 -0.11593 2.82118 D22 -1.22714 0.00069 -0.03449 -0.05419 -0.08868 -1.31583 D23 -1.26855 -0.00007 -0.03305 -0.07185 -0.10488 -1.37342 D24 0.86091 -0.00031 -0.03565 -0.08288 -0.11852 0.74239 D25 2.97984 0.00058 -0.03444 -0.05684 -0.09127 2.88857 D26 3.05623 -0.00009 -0.00936 0.05078 0.04143 3.09766 D27 -1.03103 0.00039 -0.01001 0.05770 0.04768 -0.98334 D28 1.01409 0.00018 -0.00743 0.05896 0.05154 1.06563 D29 -1.11625 -0.00020 -0.01029 0.04494 0.03466 -1.08159 D30 1.07967 0.00028 -0.01093 0.05186 0.04092 1.12059 D31 3.12479 0.00006 -0.00835 0.05312 0.04477 -3.11363 D32 0.91022 -0.00001 -0.01156 0.04721 0.03565 0.94587 D33 3.10615 0.00048 -0.01221 0.05413 0.04191 -3.13513 D34 -1.13192 0.00026 -0.00963 0.05539 0.04576 -1.08616 D35 1.25632 -0.00021 0.01149 -0.02417 -0.01252 1.24380 D36 3.08060 0.00037 0.00812 -0.01104 -0.00308 3.07753 D37 -0.91833 -0.00026 0.01103 -0.02533 -0.01414 -0.93247 D38 0.90595 0.00032 0.00765 -0.01220 -0.00470 0.90126 D39 -2.95097 -0.00075 0.01151 -0.03782 -0.02616 -2.97713 D40 -1.12669 -0.00017 0.00814 -0.02469 -0.01671 -1.14340 D41 2.81943 0.00025 -0.05907 -0.03476 -0.09392 2.72552 D42 0.72813 0.00061 -0.05828 -0.03633 -0.09452 0.63361 D43 -1.36939 0.00055 -0.05951 -0.03539 -0.09494 -1.46433 D44 -1.33296 -0.00040 -0.06070 -0.06260 -0.12341 -1.45637 D45 2.85893 -0.00004 -0.05992 -0.06416 -0.12402 2.73491 D46 0.76141 -0.00010 -0.06115 -0.06323 -0.12443 0.63697 D47 0.81062 0.00005 -0.05742 -0.04599 -0.10345 0.70717 D48 -1.28068 0.00040 -0.05664 -0.04756 -0.10406 -1.38473 D49 2.90498 0.00034 -0.05787 -0.04663 -0.10447 2.80051 D50 2.94633 -0.00082 -0.01838 -0.16858 -0.18704 2.75929 D51 1.09315 -0.00106 -0.01544 -0.18008 -0.19525 0.89790 D52 0.77890 -0.00008 -0.02086 -0.14972 -0.17083 0.60807 D53 -1.07428 -0.00032 -0.01792 -0.16121 -0.17903 -1.25331 D54 -1.26119 0.00043 -0.02057 -0.14462 -0.16539 -1.42658 D55 -3.11438 0.00020 -0.01763 -0.15611 -0.17359 2.99522 D56 -3.14151 -0.00002 0.00137 0.00134 0.00269 -3.13882 D57 -0.00769 -0.00004 0.00088 -0.00018 0.00069 -0.00700 D58 -0.01708 -0.00024 -0.00041 -0.01624 -0.01664 -0.03372 D59 3.11673 -0.00026 -0.00090 -0.01776 -0.01864 3.09809 D60 0.03460 0.00016 0.00167 0.01326 0.01489 0.04949 D61 3.13506 -0.00017 -0.00054 -0.00713 -0.00768 3.12738 D62 -3.09358 0.00033 0.00306 0.02699 0.02997 -3.06360 D63 0.00688 0.00000 0.00085 0.00660 0.00741 0.01429 D64 -3.11699 0.00015 0.00244 0.01512 0.01757 -3.09941 D65 0.00796 -0.00006 0.00072 -0.00192 -0.00116 0.00681 D66 3.12458 0.00007 0.00679 0.01772 0.02451 -3.13409 D67 -0.01603 0.00023 0.00762 0.02633 0.03395 0.01792 D68 -0.00922 0.00009 0.00728 0.01924 0.02651 0.01730 D69 3.13336 0.00025 0.00811 0.02784 0.03595 -3.11387 D70 -0.01211 -0.00004 -0.00198 -0.00646 -0.00843 -0.02054 D71 3.12201 -0.00006 -0.00244 -0.00790 -0.01033 3.11168 D72 -0.03515 -0.00020 -0.00267 -0.01688 -0.01952 -0.05467 D73 -3.12689 0.00018 -0.00002 0.00772 0.00762 -3.11927 D74 -0.01808 0.00004 -0.00197 -0.00832 -0.01028 -0.02836 D75 -3.13246 0.00027 0.00251 0.02125 0.02344 -3.10902 D76 3.08276 -0.00029 -0.00413 -0.02841 -0.03247 3.05028 D77 -0.03163 -0.00006 0.00035 0.00116 0.00125 -0.03038 D78 -2.29017 0.00018 0.00397 0.01440 0.01832 -2.27185 D79 1.93683 -0.00045 0.00518 0.00956 0.01475 1.95158 D80 -0.25189 -0.00005 0.00350 0.01361 0.01707 -0.23482 D81 -0.20601 0.00062 0.00175 0.01421 0.01590 -0.19011 D82 -2.26220 -0.00001 0.00295 0.00937 0.01233 -2.24987 D83 1.83226 0.00039 0.00127 0.01342 0.01465 1.84691 D84 1.85152 0.00033 0.00343 0.01709 0.02044 1.87196 D85 -0.20466 -0.00030 0.00464 0.01225 0.01687 -0.18779 D86 -2.39339 0.00010 0.00295 0.01630 0.01919 -2.37419 D87 2.73459 0.00039 -0.00528 -0.02632 -0.03164 2.70295 D88 0.56951 -0.00070 -0.00478 -0.03388 -0.03879 0.53072 D89 -1.44166 -0.00017 -0.00467 -0.03287 -0.03759 -1.47925 D90 -0.19889 0.00008 0.00214 0.01140 0.01353 -0.18536 D91 -2.32851 0.00054 0.00307 0.01882 0.02191 -2.30660 D92 1.79193 0.00025 0.00146 0.01391 0.01535 1.80728 D93 1.88225 -0.00028 0.00031 0.00817 0.00846 1.89071 D94 -0.24737 0.00018 0.00123 0.01560 0.01684 -0.23053 D95 -2.41012 -0.00011 -0.00038 0.01069 0.01028 -2.39984 D96 -2.25728 -0.00013 0.00238 0.01112 0.01350 -2.24378 D97 1.89629 0.00033 0.00331 0.01854 0.02188 1.91817 D98 -0.26646 0.00004 0.00170 0.01363 0.01532 -0.25114 D99 -1.36676 -0.00112 -0.03978 -0.21395 -0.25380 -1.62055 D100 2.94442 -0.00147 -0.03883 -0.21758 -0.25630 2.68812 D101 0.81974 -0.00140 -0.03931 -0.21884 -0.25819 0.56155 D102 2.61789 -0.00012 -0.00625 -0.02907 -0.03532 2.58257 D103 0.54051 -0.00028 -0.00539 -0.03184 -0.03722 0.50328 D104 -1.54905 -0.00005 -0.00854 -0.03430 -0.04274 -1.59179 D105 -1.56871 0.00030 -0.00718 -0.02749 -0.03474 -1.60345 D106 2.63709 0.00014 -0.00633 -0.03026 -0.03664 2.60045 D107 0.54754 0.00037 -0.00948 -0.03272 -0.04216 0.50538 D108 0.61241 -0.00011 -0.00624 -0.03426 -0.04049 0.57192 D109 -1.46497 -0.00026 -0.00538 -0.03703 -0.04239 -1.50736 D110 2.72866 -0.00003 -0.00854 -0.03949 -0.04791 2.68075 D111 2.99029 -0.00087 -0.01464 -0.10558 -0.12037 2.86992 D112 0.95997 -0.00085 -0.01449 -0.10667 -0.12103 0.83893 D113 -1.17124 -0.00055 -0.01401 -0.09862 -0.11261 -1.28385 D114 -1.54532 -0.00110 -0.01040 -0.12511 -0.13543 -1.68074 D115 1.56234 -0.00142 -0.01601 -0.16227 -0.17819 1.38415 D116 0.49578 -0.00084 -0.01026 -0.11738 -0.12776 0.36802 D117 -2.67975 -0.00116 -0.01586 -0.15454 -0.17052 -2.85027 D118 2.61439 -0.00077 -0.00833 -0.11501 -0.12331 2.49108 D119 -0.56114 -0.00109 -0.01393 -0.15217 -0.16607 -0.72721 D120 -0.69512 0.00029 0.00608 0.03880 0.04514 -0.64998 D121 -2.85336 0.00080 0.00720 0.04214 0.04947 -2.80390 D122 1.35546 0.00016 0.00735 0.03762 0.04508 1.40054 D123 -3.09157 -0.00092 0.00101 -0.03944 -0.03844 -3.13002 D124 0.04442 0.00047 -0.00545 0.01211 0.00668 0.05110 D125 1.03729 -0.00081 0.00137 -0.04426 -0.04292 0.99437 D126 -2.10991 0.00058 -0.00509 0.00729 0.00220 -2.10770 D127 -1.02364 -0.00074 -0.00001 -0.04164 -0.04165 -1.06529 D128 2.11235 0.00065 -0.00647 0.00991 0.00347 2.11582 D129 2.96811 -0.00048 -0.02068 -0.07910 -0.09980 2.86830 D130 -1.27592 -0.00011 -0.01968 -0.06653 -0.08619 -1.36211 D131 -1.16998 -0.00007 -0.02215 -0.07646 -0.09863 -1.26861 D132 0.86917 0.00030 -0.02115 -0.06389 -0.08501 0.78416 D133 0.89420 -0.00042 -0.02233 -0.08241 -0.10476 0.78944 D134 2.93336 -0.00005 -0.02133 -0.06984 -0.09115 2.84221 D135 -3.12895 0.00070 -0.00264 0.02640 0.02369 -3.10527 D136 0.01820 -0.00069 0.00378 -0.02483 -0.02098 -0.00278 Item Value Threshold Converged? Maximum Force 0.002152 0.002500 YES RMS Force 0.000583 0.001667 YES Maximum Displacement 1.322716 0.010000 NO RMS Displacement 0.332706 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.098524 0.000000 3 C 6.386647 4.358039 0.000000 4 C 3.397375 8.994548 5.921844 0.000000 5 C 2.878473 8.235752 5.261432 1.527735 0.000000 6 C 2.847199 7.885277 4.782642 4.300507 2.910485 7 C 8.450568 2.671381 2.128319 7.562849 6.979007 8 C 9.856527 2.313651 3.529294 8.813863 8.293578 9 C 7.987983 2.204250 2.215500 7.117418 6.333287 10 C 4.192128 6.584888 4.153692 4.643267 3.175523 11 C 5.463274 6.270853 4.524363 6.214207 4.744709 12 C 6.404586 4.774788 3.515516 6.670714 5.349356 13 C 5.962629 4.310862 2.567078 5.552548 4.407447 14 C 4.880299 8.901212 6.460598 1.542290 2.507567 15 C 5.757660 9.981386 7.486992 2.506512 3.859019 16 N 10.621790 3.537485 4.305571 9.576356 9.197419 17 N 5.595405 7.572347 5.572718 2.465507 2.882719 18 N 10.586612 1.337697 4.436153 9.443381 8.829989 19 N 8.862276 1.342782 3.519969 7.896588 7.027733 20 N 7.553640 4.032815 1.307938 6.892379 6.402087 21 N 6.618572 3.546333 1.391786 6.004095 5.127454 22 O 6.271678 6.709376 5.705984 6.860577 5.356788 23 O 7.661999 4.364413 4.476510 7.718854 6.393913 24 O 7.021784 10.205579 8.223755 3.705498 4.880794 25 O 5.623034 10.687066 7.815639 2.776446 4.291484 26 O 4.541088 5.631242 2.836867 4.351654 3.139565 27 S 1.830031 8.284206 4.665445 2.794899 1.843730 28 H 1.092782 10.397087 6.545053 4.415715 3.832055 29 H 1.091740 10.501076 7.069962 3.615160 2.967600 30 H 1.092096 10.594380 6.767001 3.122971 3.129041 31 H 10.910926 1.088642 5.393065 9.755118 8.955843 32 H 5.465118 5.418235 1.081134 5.318769 4.687144 33 H 3.574961 8.779815 5.424464 1.097045 2.170330 34 H 3.158094 10.061796 6.862876 1.093180 2.187865 35 H 2.955002 8.836234 6.117532 2.204129 1.095216 36 H 3.807495 7.218668 4.591144 2.150883 1.095067 37 H 2.773158 8.761047 5.858427 4.551947 3.164903 38 H 3.154385 8.025266 4.707486 5.097539 3.830459 39 H 4.481756 6.841863 4.884029 4.466353 2.978714 40 H 5.402174 6.950353 4.881711 6.718763 5.264868 41 H 6.559694 4.905917 3.229779 7.126276 5.868564 42 H 6.502277 4.081595 3.338982 5.644086 4.540227 43 H 5.130929 9.325795 7.158567 2.173512 2.751439 44 H 11.616564 3.835723 5.291940 10.487557 10.123439 45 H 10.301651 4.362806 4.138197 9.359689 9.065134 46 H 6.494753 7.681701 6.237689 3.345458 3.712936 47 H 5.919108 7.369093 5.238714 2.825673 3.426715 48 H 6.203388 7.657686 6.453125 7.168306 5.642722 49 H 8.227642 3.414901 4.229473 7.997154 6.779313 50 H 7.623507 10.958401 8.914123 4.395346 5.691820 6 7 8 9 10 6 C 0.000000 7 C 6.670779 0.000000 8 C 8.055103 1.414658 0.000000 9 C 5.912272 1.393962 2.374337 0.000000 10 C 1.525926 5.742290 7.058221 4.772046 0.000000 11 C 2.616781 5.802491 7.003226 4.724941 1.572784 12 C 3.676583 4.412667 5.526850 3.300756 2.445898 13 C 3.587931 3.599804 4.831951 2.492915 2.301552 14 C 5.397403 7.771414 8.887823 7.274850 5.378851 15 C 6.743778 8.722346 9.760803 8.400034 6.846352 16 N 9.031615 2.424320 1.346622 3.638259 8.161993 17 N 5.434240 6.607425 7.634887 6.091953 5.041411 18 N 8.566927 2.375448 1.349109 2.657855 7.395154 19 N 6.579241 2.454004 2.831380 1.338060 5.251070 20 N 6.083948 1.386625 2.571803 2.295113 5.441323 21 N 4.570505 2.206315 3.523907 1.385376 3.542565 22 O 3.527626 6.735482 7.822244 5.507540 2.462117 23 O 4.882352 4.800944 5.647920 3.546679 3.534217 24 O 7.772658 9.204229 10.115378 8.854614 7.683019 25 O 7.046680 9.176797 10.245097 8.986057 7.366410 26 O 2.368676 4.477230 5.829388 3.639694 1.422531 27 S 1.857870 6.678747 8.079611 6.179515 2.789743 28 H 3.019930 8.656665 10.068063 8.254829 4.503372 29 H 2.987588 9.073891 10.474577 8.470576 4.269819 30 H 3.815151 8.813107 10.195812 8.467632 5.050046 31 H 8.596645 3.759555 3.274831 3.196588 7.216363 32 H 4.141720 3.183787 4.563375 3.242938 3.844125 33 H 4.547079 7.087824 8.326605 6.835385 4.921458 34 H 4.712812 8.587071 9.858322 8.153443 5.308188 35 H 2.968053 7.800604 9.108391 7.022444 3.289670 36 H 3.065620 6.126619 7.397380 5.401539 2.792436 37 H 1.092912 7.703728 9.073709 6.871426 2.190358 38 H 1.095633 6.649503 8.032171 6.013297 2.182179 39 H 2.172648 6.295079 7.548740 5.212602 1.099343 40 H 2.657739 6.283571 7.498156 5.350353 2.219562 41 H 3.952226 4.188956 5.305917 3.343970 3.048657 42 H 4.187136 3.940739 5.004401 2.669881 2.751307 43 H 5.553040 8.439752 9.551361 7.794226 5.492213 44 H 9.983914 3.327555 2.038776 4.413077 9.060357 45 H 8.918482 2.649583 2.055423 4.014872 8.201389 46 H 6.207093 7.025989 7.933910 6.447918 5.666085 47 H 5.840639 6.185810 7.160758 5.875235 5.474712 48 H 3.597198 7.607851 8.723710 6.419879 2.898903 49 H 5.538275 4.142844 4.838314 2.882215 4.157609 50 H 8.587152 9.871289 10.742967 9.617651 8.570433 11 12 13 14 15 11 C 0.000000 12 C 1.566323 0.000000 13 C 2.457973 1.547670 0.000000 14 C 6.891740 7.202043 5.944465 0.000000 15 C 8.375648 8.631920 7.314928 1.539725 0.000000 16 N 8.164912 6.715480 6.013946 9.675073 10.402838 17 N 6.428155 6.454198 5.064739 1.463994 2.525178 18 N 7.180839 5.656849 5.095672 9.381717 10.327838 19 N 4.969193 3.512076 2.995568 7.893244 9.078297 20 N 5.710186 4.532233 3.654565 7.310870 8.188949 21 N 3.716868 2.518348 1.438977 6.365711 7.562953 22 O 1.400916 2.437324 3.337504 7.355097 8.886517 23 O 2.437364 1.393880 2.451257 8.058128 9.511854 24 O 9.151161 9.318517 7.952414 2.376658 1.352556 25 O 8.924945 9.212676 7.923553 2.445671 1.209133 26 O 2.423462 2.368149 1.430820 4.998421 6.377215 27 S 4.207788 4.870289 4.220201 4.139652 5.277427 28 H 5.556493 6.515713 6.268383 5.920114 6.777943 29 H 5.504097 6.626863 6.273093 4.944387 5.889596 30 H 6.407322 7.228823 6.617652 4.628218 5.237316 31 H 6.787221 5.337468 5.021402 9.567075 10.670664 32 H 4.428837 3.757951 2.881497 6.078035 7.076380 33 H 6.457530 6.734746 5.542236 2.155021 2.731972 34 H 6.872356 7.492372 6.485339 2.167001 2.683978 35 H 4.771330 5.628362 4.891785 2.951098 4.304350 36 H 4.302100 4.668894 3.565094 2.603445 4.074515 37 H 3.090071 4.410964 4.457417 5.628060 6.969111 38 H 2.760339 3.709474 3.873342 6.294869 7.569725 39 H 2.150209 3.048465 2.769102 4.970406 6.495090 40 H 1.098689 2.191897 3.257089 7.576450 9.019174 41 H 2.185339 1.101860 2.149832 7.798785 9.164048 42 H 2.940088 2.160083 1.097749 5.761957 7.156453 43 H 6.958498 7.417681 6.272638 1.097790 2.132886 44 H 9.001020 7.512239 6.861180 10.508928 11.205826 45 H 8.306297 6.936096 6.191880 9.559783 10.211519 46 H 6.959965 6.939275 5.559842 2.053977 2.847296 47 H 6.832019 6.681152 5.205170 2.058736 2.652391 48 H 1.949244 3.246917 4.191476 7.757384 9.279865 49 H 3.272816 1.939724 2.538188 8.231799 9.629091 50 H 10.056651 10.206233 8.818672 3.226365 1.892156 16 17 18 19 20 16 N 0.000000 17 N 8.457903 0.000000 18 N 2.319358 8.049670 0.000000 19 N 4.176675 6.637999 2.415945 0.000000 20 N 3.097171 6.321187 3.724359 3.590914 0.000000 21 N 4.630519 5.354197 4.023436 2.436933 2.257904 22 O 9.065694 6.897005 7.785395 5.438155 6.842165 23 O 6.917495 7.190312 5.446778 3.218639 5.278904 24 O 10.759815 2.894856 10.565205 9.397024 8.833031 25 O 10.782862 3.489679 10.936835 9.789715 8.483908 26 O 6.879780 4.402858 6.291439 4.350227 4.114407 27 S 8.899577 4.403721 8.774927 7.061229 5.867126 28 H 10.788740 6.549761 10.845483 9.171095 7.692024 29 H 11.326572 5.755706 11.101333 9.221155 8.289834 30 H 10.873577 5.510109 10.995296 9.408225 7.843068 31 H 4.374838 8.213159 2.056561 2.064282 5.120186 32 H 5.222803 5.409422 5.514154 4.503247 2.126725 33 H 8.969177 2.728717 9.081993 7.753921 6.286371 34 H 10.595167 3.405358 10.513452 8.942280 7.851516 35 H 10.084108 3.498337 9.545584 7.581836 7.309092 36 H 8.362215 2.382682 7.852506 6.023929 5.704867 37 H 10.084378 5.858375 9.519608 7.432712 7.163082 38 H 8.935627 6.302798 8.621850 6.762776 5.962940 39 H 8.711188 4.652302 7.757410 5.507282 6.132338 40 H 8.578078 7.231475 7.768415 5.699856 6.048720 41 H 6.375553 7.083576 5.592544 3.775598 4.155107 42 H 6.264217 4.751368 5.036517 2.768287 4.264802 43 H 10.427726 2.069439 9.930641 8.273674 8.080340 44 H 1.010156 9.246975 2.504192 4.724129 4.103187 45 H 1.009083 8.432328 3.242047 4.798218 2.838716 46 H 8.784732 1.018092 8.209542 6.822735 6.911684 47 H 7.860313 1.020020 7.683555 6.541855 5.827977 48 H 9.944383 7.459461 8.719880 6.391500 7.627294 49 H 6.128673 7.226328 4.525447 2.343991 4.830986 50 H 11.299812 3.784285 11.239641 10.202007 9.451713 21 22 23 24 25 21 N 0.000000 22 O 4.699806 0.000000 23 O 3.274016 2.563787 0.000000 24 O 8.179566 9.538656 10.055998 0.000000 25 O 8.084229 9.554839 10.204582 2.266675 0.000000 26 O 2.327139 3.482480 3.559361 7.187084 6.878888 27 S 4.822073 5.166730 6.143594 6.443343 5.394872 28 H 6.871827 6.451200 7.812967 8.061233 6.574502 29 H 7.115056 6.087098 7.781761 7.075043 5.870993 30 H 7.129890 7.241883 8.502187 6.555603 4.906232 31 H 4.467736 7.026585 4.662506 10.804285 11.448630 32 H 2.157167 5.717550 4.937136 7.957721 7.282276 33 H 5.741833 7.281155 7.859102 3.979279 2.711309 34 H 6.994378 7.477387 8.570429 3.945615 2.649208 35 H 5.825975 5.141130 6.573089 5.231464 4.799906 36 H 4.281931 4.891641 5.617551 4.900648 4.700391 37 H 5.562552 3.634403 5.469101 7.985086 7.280609 38 H 4.674904 3.865585 4.988422 8.654015 7.764813 39 H 4.109291 2.411371 3.822039 7.213800 7.148822 40 H 4.308099 2.073997 3.093817 9.894729 9.456858 41 H 2.579861 3.260158 2.083564 9.932429 9.634406 42 H 2.062192 3.393620 2.511298 7.628220 7.908610 43 H 6.890854 7.223149 8.173141 2.614011 3.110832 44 H 5.519061 9.832333 7.580226 11.484819 11.613307 45 H 4.759441 9.321532 7.320841 10.650199 10.482704 46 H 5.873849 7.270485 7.511746 2.731162 3.967772 47 H 5.217428 7.445119 7.463990 3.032147 3.413962 48 H 5.546284 0.969511 3.430705 9.983310 9.901667 49 H 2.977238 3.488431 0.974268 10.101259 10.341372 50 H 8.965245 10.484776 10.972088 0.979358 2.328653 26 27 28 29 30 26 O 0.000000 27 S 2.791411 0.000000 28 H 4.898001 2.403514 0.000000 29 H 4.886076 2.433767 1.799335 0.000000 30 H 5.189762 2.402150 1.777715 1.797811 0.000000 31 H 6.392831 9.106948 11.233627 11.240166 11.443220 32 H 2.606245 3.833135 5.567996 6.227256 5.816565 33 H 4.366731 2.833400 4.451809 4.085518 3.162132 34 H 5.207658 3.184892 4.206024 3.253851 2.665142 35 H 3.677766 2.407525 3.929984 2.632456 3.350722 36 H 2.486919 2.378244 4.653491 3.938028 4.128011 37 H 3.309083 2.423702 2.974999 2.521227 3.820653 38 H 2.804343 2.377805 2.943658 3.489730 4.124041 39 H 2.078799 3.209902 4.981324 4.337090 5.293501 40 H 3.070635 4.371993 5.279451 5.491092 6.400794 41 H 2.810127 5.076175 6.512280 6.915917 7.368834 42 H 2.105604 4.774648 6.942132 6.688575 7.125500 43 H 5.357433 4.547795 6.208184 4.956769 4.984864 44 H 7.799775 9.882620 11.793218 12.307046 11.867203 45 H 6.881473 8.648520 10.423787 11.077898 10.490620 46 H 5.082788 5.329742 7.472742 6.555963 6.428464 47 H 4.608270 4.658832 6.806843 6.246304 5.739012 48 H 4.124621 5.358203 6.307969 5.908628 7.228343 49 H 3.871457 6.601834 8.413070 8.419929 8.996865 50 H 8.036354 7.157493 8.641623 7.717003 7.046922 31 32 33 34 35 31 H 0.000000 32 H 6.436579 0.000000 33 H 9.620655 4.764741 0.000000 34 H 10.821685 6.171559 1.759273 0.000000 35 H 9.474164 5.574153 3.086971 2.483317 0.000000 36 H 7.911246 4.209807 2.596302 3.066455 1.794797 37 H 9.404684 5.230468 4.996136 4.769093 2.839085 38 H 8.780804 3.991632 5.169287 5.473279 3.993945 39 H 7.367641 4.669218 4.958382 5.117803 2.838402 40 H 7.505248 4.649057 6.898913 7.279154 5.284276 41 H 5.567644 3.428015 7.049426 7.923168 6.246402 42 H 4.635683 3.773030 5.763071 6.614666 4.926848 43 H 9.903361 6.810267 3.065405 2.513465 2.776269 44 H 4.478806 6.226782 9.892620 11.518428 10.996598 45 H 5.276745 4.914151 8.662010 10.336463 10.005911 46 H 8.215865 6.203651 3.702112 4.178119 4.145160 47 H 8.081912 5.098230 2.681397 3.782532 4.229179 48 H 7.968567 6.350626 7.649300 7.664250 5.284690 49 H 3.699455 4.882642 8.057228 8.919123 7.068069 50 H 11.575001 8.623601 4.541228 4.502642 6.066327 36 37 38 39 40 36 H 0.000000 37 H 3.515997 0.000000 38 H 3.988955 1.790672 0.000000 39 H 2.526143 2.417270 3.072744 0.000000 40 H 4.995535 3.074117 2.390673 2.978877 0.000000 41 H 5.277176 4.782041 3.681452 3.876468 2.300067 42 H 3.562643 4.908134 4.672938 2.787189 3.924468 43 H 2.887483 5.596483 6.545031 4.890502 7.682230 44 H 9.257848 11.026250 9.898509 9.571095 9.432605 45 H 8.314638 9.995460 8.761609 8.823694 8.642033 46 H 3.150389 6.569223 7.121881 5.139493 7.844418 47 H 2.933068 6.398496 6.592313 5.258148 7.592121 48 H 5.346470 3.447891 3.876645 2.833677 2.194140 49 H 5.910415 6.217545 5.646960 4.439544 3.936627 50 H 5.778654 8.803596 9.430735 8.142654 10.771080 41 42 43 44 45 41 H 0.000000 42 H 3.013698 0.000000 43 H 8.121994 5.974939 0.000000 44 H 7.194675 7.029348 11.244500 0.000000 45 H 6.506627 6.570329 10.383518 1.749305 0.000000 46 H 7.656000 5.061263 2.274370 9.502470 8.849188 47 H 7.193619 4.990290 2.919447 8.643356 7.768607 48 H 3.913054 4.315120 7.556691 10.726824 10.161697 49 H 2.427966 2.482808 8.416221 6.733230 6.615858 50 H 10.778797 8.528929 3.510783 12.005927 11.142496 46 47 48 49 50 46 H 0.000000 47 H 1.632643 0.000000 48 H 7.859624 8.059400 0.000000 49 H 7.496941 7.402217 4.384651 0.000000 50 H 3.645633 3.760258 10.922092 10.996197 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.918219 2.277218 2.051384 2 6 0 -4.857333 -1.324368 -1.412495 3 6 0 -1.806533 -0.516767 1.592984 4 6 0 3.955608 -0.589736 0.228931 5 6 0 3.046525 0.589903 -0.111651 6 6 0 1.458966 2.873419 0.746331 7 6 0 -3.514811 -1.569766 0.883956 8 6 0 -4.669754 -2.352906 0.651459 9 6 0 -3.150186 -0.717473 -0.157089 10 6 0 0.451294 2.409964 -0.301645 11 6 0 -0.786253 3.358600 -0.507116 12 6 0 -1.991475 2.362373 -0.415798 13 6 0 -1.332035 0.962654 -0.450555 14 6 0 4.030416 -1.548007 -0.977211 15 6 0 4.999095 -2.696439 -0.640289 16 7 0 -5.155293 -3.222776 1.557533 17 7 0 2.686104 -1.983346 -1.360074 18 7 0 -5.316750 -2.212644 -0.524049 19 7 0 -3.787979 -0.517959 -1.316321 20 7 0 -2.660223 -1.434190 1.967481 21 7 0 -2.023957 -0.052128 0.299189 22 8 0 -0.760292 3.977195 -1.763791 23 8 0 -2.880666 2.566341 -1.469667 24 8 0 5.099026 -3.549304 -1.685297 25 8 0 5.560795 -2.847078 0.419807 26 8 0 -0.034798 1.143138 0.125507 27 16 0 2.428055 1.432618 1.407119 28 1 0 3.607194 2.933393 2.868005 29 1 0 4.402592 2.847426 1.256310 30 1 0 4.591703 1.514185 2.447456 31 1 0 -5.435313 -1.237726 -2.330958 32 1 0 -0.973288 -0.156723 2.180285 33 1 0 3.557440 -1.146111 1.086496 34 1 0 4.964218 -0.267175 0.500415 35 1 0 3.536397 1.350802 -0.728545 36 1 0 2.150060 0.216319 -0.617573 37 1 0 2.173806 3.597321 0.347049 38 1 0 0.961235 3.290938 1.628575 39 1 0 0.929341 2.323914 -1.287862 40 1 0 -0.859365 4.095572 0.304453 41 1 0 -2.469153 2.474474 0.570788 42 1 0 -1.277135 0.633833 -1.496460 43 1 0 4.453614 -1.021095 -1.842318 44 1 0 -5.980792 -3.758875 1.330457 45 1 0 -4.710582 -3.335613 2.456282 46 1 0 2.698368 -2.396193 -2.290621 47 1 0 2.348140 -2.708015 -0.726770 48 1 0 -0.317900 4.836599 -1.688520 49 1 0 -3.471673 1.794427 -1.533377 50 1 0 5.695905 -4.276610 -1.413443 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2032966 0.0963934 0.0762785 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2757.6692101242 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1687.99995231 A.U. after 15 cycles Convg = 0.6156D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004447508 RMS 0.000981228 Step number 7 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 9.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00135 0.00237 0.00252 0.00291 0.00302 Eigenvalues --- 0.00339 0.00348 0.00546 0.00816 0.00998 Eigenvalues --- 0.01344 0.01387 0.01446 0.01823 0.02096 Eigenvalues --- 0.02175 0.02215 0.02222 0.02258 0.02309 Eigenvalues --- 0.02370 0.02382 0.02391 0.02617 0.02890 Eigenvalues --- 0.02909 0.03054 0.03718 0.03805 0.04008 Eigenvalues --- 0.04138 0.04185 0.04203 0.04373 0.04538 Eigenvalues --- 0.04599 0.04827 0.05002 0.05128 0.05168 Eigenvalues --- 0.05221 0.05349 0.05439 0.05564 0.05877 Eigenvalues --- 0.06037 0.06165 0.06565 0.07271 0.07684 Eigenvalues --- 0.07784 0.07828 0.08391 0.09171 0.09259 Eigenvalues --- 0.10190 0.11804 0.12659 0.12792 0.13307 Eigenvalues --- 0.13652 0.13747 0.15459 0.15813 0.15983 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16048 0.16071 0.16827 Eigenvalues --- 0.17167 0.17637 0.19024 0.19251 0.19945 Eigenvalues --- 0.21881 0.22272 0.23021 0.23184 0.23664 Eigenvalues --- 0.23974 0.24889 0.24989 0.24996 0.25038 Eigenvalues --- 0.25474 0.25690 0.25790 0.26025 0.26572 Eigenvalues --- 0.26735 0.27285 0.28049 0.28086 0.28551 Eigenvalues --- 0.28990 0.33898 0.34279 0.34316 0.34323 Eigenvalues --- 0.34361 0.34380 0.34482 0.34629 0.34640 Eigenvalues --- 0.34689 0.34841 0.34861 0.34868 0.34957 Eigenvalues --- 0.35234 0.36528 0.38562 0.38639 0.39795 Eigenvalues --- 0.40237 0.40784 0.41452 0.43133 0.44004 Eigenvalues --- 0.44023 0.44082 0.44584 0.49194 0.50304 Eigenvalues --- 0.50927 0.51185 0.51604 0.51731 0.52868 Eigenvalues --- 0.53803 0.55554 0.56136 0.61235 0.62994 Eigenvalues --- 0.64780 0.72512 0.85728 0.978571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.13876 -0.42505 0.25985 0.00960 -0.03354 DIIS coeff's: 0.08981 -0.03943 Cosine: 0.674 > 0.560 Length: 1.572 GDIIS step was calculated using 7 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.20493968 RMS(Int)= 0.01934383 Iteration 2 RMS(Cart)= 0.05690913 RMS(Int)= 0.00144765 Iteration 3 RMS(Cart)= 0.00231056 RMS(Int)= 0.00016745 Iteration 4 RMS(Cart)= 0.00000637 RMS(Int)= 0.00016738 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.45826 -0.00214 -0.00106 0.01042 0.00936 3.46762 R2 2.06506 -0.00015 -0.00006 -0.00015 -0.00020 2.06485 R3 2.06309 0.00046 0.00021 -0.00111 -0.00091 2.06219 R4 2.06376 -0.00001 0.00004 0.00063 0.00066 2.06442 R5 2.52788 -0.00062 0.00008 -0.00184 -0.00179 2.52609 R6 2.53749 0.00064 -0.00041 0.00246 0.00204 2.53953 R7 2.05724 -0.00087 0.00008 -0.00111 -0.00103 2.05620 R8 2.47164 0.00097 0.00015 0.00305 0.00313 2.47477 R9 2.63009 -0.00123 0.00008 -0.00232 -0.00222 2.62787 R10 2.04305 -0.00065 0.00020 -0.00152 -0.00132 2.04173 R11 2.88700 0.00151 0.00005 -0.00478 -0.00474 2.88227 R12 2.91451 0.00047 -0.00064 0.00750 0.00686 2.92137 R13 2.07312 0.00000 0.00001 0.00130 0.00130 2.07442 R14 2.06581 0.00016 -0.00001 -0.00057 -0.00058 2.06523 R15 3.48414 -0.00119 -0.00161 0.01470 0.01309 3.49724 R16 2.06966 0.00005 0.00012 -0.00098 -0.00085 2.06880 R17 2.06938 -0.00074 0.00023 0.00132 0.00155 2.07092 R18 2.88358 0.00215 0.00091 0.00878 0.00969 2.89327 R19 3.51087 0.00070 -0.00131 0.02575 0.02444 3.53531 R20 2.06530 0.00051 0.00018 -0.00284 -0.00265 2.06265 R21 2.07045 -0.00071 -0.00005 0.00021 0.00016 2.07061 R22 2.67332 0.00036 0.00012 -0.00030 -0.00016 2.67315 R23 2.63421 -0.00050 0.00020 -0.00212 -0.00187 2.63234 R24 2.62034 -0.00088 -0.00002 -0.00025 -0.00032 2.62002 R25 2.54475 -0.00048 0.00035 -0.00353 -0.00318 2.54157 R26 2.54945 0.00073 -0.00037 0.00311 0.00273 2.55217 R27 2.52857 0.00180 -0.00036 0.00309 0.00274 2.53130 R28 2.61798 -0.00313 -0.00037 -0.00583 -0.00614 2.61184 R29 2.97213 -0.00036 -0.00025 0.00591 0.00568 2.97781 R30 2.68819 0.00211 0.00045 0.00850 0.00890 2.69709 R31 2.07746 -0.00067 -0.00018 -0.00320 -0.00337 2.07409 R32 2.95992 -0.00014 -0.00090 0.01217 0.01134 2.97126 R33 2.64735 0.00113 0.00061 -0.00407 -0.00345 2.64390 R34 2.07622 -0.00064 -0.00010 -0.00335 -0.00345 2.07277 R35 2.92467 -0.00159 -0.00047 -0.00487 -0.00533 2.91935 R36 2.63405 0.00009 0.00054 -0.00340 -0.00286 2.63119 R37 2.08221 0.00007 -0.00006 0.00079 0.00073 2.08294 R38 2.71927 0.00111 -0.00001 0.00659 0.00657 2.72585 R39 2.70386 -0.00226 -0.00019 -0.00842 -0.00867 2.69518 R40 2.07444 0.00021 -0.00003 0.00047 0.00044 2.07488 R41 2.90966 -0.00173 -0.00096 0.00628 0.00532 2.91498 R42 2.76655 -0.00004 0.00070 -0.00675 -0.00605 2.76050 R43 2.07452 -0.00008 0.00003 -0.00060 -0.00057 2.07395 R44 2.55596 -0.00330 -0.00019 0.00999 0.00980 2.56576 R45 2.28493 -0.00007 0.00095 -0.00303 -0.00208 2.28285 R46 1.90892 -0.00062 0.00066 -0.00192 -0.00126 1.90766 R47 1.90689 -0.00065 0.00068 -0.00208 -0.00140 1.90549 R48 1.92392 -0.00038 -0.00004 -0.00117 -0.00121 1.92271 R49 1.92756 -0.00022 -0.00004 -0.00183 -0.00187 1.92569 R50 1.83211 -0.00072 -0.00008 -0.00115 -0.00123 1.83088 R51 1.84110 0.00363 0.00007 0.00745 0.00752 1.84862 R52 1.85072 -0.00214 0.00047 -0.00115 -0.00068 1.85004 A1 1.88436 -0.00095 -0.00086 0.00482 0.00396 1.88832 A2 1.92403 0.00127 0.00150 -0.00920 -0.00771 1.91632 A3 1.88323 -0.00110 -0.00070 -0.00068 -0.00138 1.88185 A4 1.93572 -0.00009 -0.00033 0.00374 0.00341 1.93913 A5 1.90079 0.00092 0.00074 0.00010 0.00084 1.90164 A6 1.93417 -0.00010 -0.00038 0.00128 0.00089 1.93507 A7 2.24557 -0.00131 -0.00034 -0.00202 -0.00238 2.24319 A8 2.01623 0.00058 0.00019 0.00193 0.00213 2.01836 A9 2.02132 0.00074 0.00014 0.00007 0.00021 2.02153 A10 1.98054 -0.00067 -0.00028 -0.00113 -0.00134 1.97920 A11 2.19087 -0.00004 -0.00060 0.00081 0.00020 2.19107 A12 2.11087 0.00071 0.00093 -0.00016 0.00073 2.11160 A13 1.91163 0.00092 -0.00057 0.00262 0.00205 1.91368 A14 1.92826 0.00019 -0.00005 0.00223 0.00217 1.93043 A15 1.95686 -0.00038 -0.00028 0.00188 0.00160 1.95846 A16 1.89001 -0.00037 0.00036 -0.00879 -0.00843 1.88158 A17 1.91006 -0.00046 0.00028 0.00189 0.00217 1.91223 A18 1.86542 0.00007 0.00029 -0.00030 -0.00001 1.86541 A19 1.94861 -0.00172 -0.00077 -0.00408 -0.00488 1.94373 A20 1.97780 -0.00051 -0.00048 0.00993 0.00937 1.98717 A21 1.90362 0.00138 0.00031 -0.00337 -0.00321 1.90040 A22 1.87180 0.00139 0.00112 -0.01468 -0.01352 1.85828 A23 1.83578 -0.00066 -0.00087 -0.01315 -0.01407 1.82171 A24 1.92085 0.00010 0.00067 0.02412 0.02467 1.94553 A25 1.93177 0.00396 -0.00029 0.00218 0.00186 1.93363 A26 1.96296 -0.00098 -0.00175 0.00554 0.00375 1.96672 A27 1.94848 -0.00109 0.00181 0.01289 0.01469 1.96317 A28 1.87805 -0.00118 0.00048 -0.02002 -0.01957 1.85848 A29 1.81944 -0.00096 0.00075 -0.00139 -0.00069 1.81875 A30 1.91655 0.00027 -0.00095 -0.00095 -0.00197 1.91458 A31 2.01450 -0.00020 0.00012 -0.00108 -0.00102 2.01348 A32 2.32638 0.00101 -0.00013 0.00227 0.00200 2.32838 A33 1.94184 -0.00082 -0.00000 -0.00183 -0.00186 1.93998 A34 2.14288 -0.00004 -0.00000 0.00227 0.00226 2.14514 A35 2.06823 0.00010 -0.00015 -0.00055 -0.00069 2.06754 A36 2.07204 -0.00005 0.00016 -0.00174 -0.00159 2.07044 A37 2.23128 -0.00035 -0.00038 0.00162 0.00109 2.23237 A38 1.83415 0.00100 -0.00012 0.00282 0.00270 1.83685 A39 2.21582 -0.00066 0.00045 -0.00624 -0.00606 2.20976 A40 2.01102 0.00002 0.00036 0.00694 0.00743 2.01845 A41 1.86492 0.00140 0.00101 -0.00278 -0.00168 1.86325 A42 1.93128 -0.00056 -0.00080 -0.00510 -0.00596 1.92532 A43 1.88335 -0.00127 -0.00030 -0.00073 -0.00132 1.88203 A44 1.84645 0.00018 0.00044 -0.00695 -0.00645 1.84000 A45 1.92651 0.00018 -0.00078 0.00934 0.00865 1.93516 A46 1.78668 0.00093 0.00030 0.00543 0.00553 1.79221 A47 1.94867 -0.00166 0.00009 -0.01356 -0.01338 1.93529 A48 1.93954 0.00020 0.00004 -0.00276 -0.00271 1.93683 A49 1.92560 0.00105 0.00092 0.01001 0.01100 1.93660 A50 1.90960 -0.00051 -0.00004 -0.00479 -0.00474 1.90487 A51 1.94729 0.00008 -0.00117 0.00578 0.00450 1.95179 A52 1.81941 -0.00077 -0.00021 0.00031 -0.00013 1.81928 A53 1.93233 0.00120 0.00081 0.00772 0.00860 1.94093 A54 1.89765 0.00006 0.00008 0.00164 0.00176 1.89942 A55 1.96836 -0.00077 -0.00028 -0.01352 -0.01375 1.95462 A56 1.87218 0.00072 0.00062 -0.00013 0.00059 1.87276 A57 1.96658 -0.00045 -0.00096 0.00385 0.00278 1.96936 A58 2.00558 -0.00178 -0.00014 -0.01317 -0.01315 1.99242 A59 1.83712 0.00139 0.00009 0.01554 0.01542 1.85253 A60 1.88979 -0.00020 0.00001 -0.01006 -0.01014 1.87965 A61 1.89140 0.00057 0.00043 0.00507 0.00564 1.89704 A62 1.88518 0.00071 0.00071 0.00159 0.00213 1.88731 A63 1.95631 -0.00075 -0.00123 0.00121 0.00007 1.95638 A64 1.89950 0.00014 0.00124 -0.00822 -0.00700 1.89251 A65 1.92276 0.00088 -0.00066 0.00690 0.00624 1.92900 A66 1.91427 -0.00047 -0.00022 0.00179 0.00155 1.91582 A67 1.99668 -0.00092 0.00044 0.00245 0.00290 1.99958 A68 1.86284 0.00029 -0.00022 -0.00624 -0.00646 1.85638 A69 1.86567 0.00004 -0.00065 0.00320 0.00254 1.86822 A70 1.92595 0.00125 0.00061 -0.00398 -0.00343 1.92251 A71 2.18588 -0.00032 -0.00107 0.00571 0.00457 2.19046 A72 2.17063 -0.00089 0.00030 -0.00146 -0.00123 2.16940 A73 2.07855 0.00012 0.00014 -0.00087 -0.00076 2.07779 A74 2.10902 -0.00005 -0.00007 0.00098 0.00087 2.10989 A75 2.09557 -0.00007 -0.00007 -0.00025 -0.00034 2.09522 A76 1.92683 -0.00040 -0.00019 0.00393 0.00369 1.93052 A77 1.93172 0.00044 0.00022 0.01215 0.01233 1.94405 A78 1.85812 -0.00002 0.00040 0.00284 0.00315 1.86127 A79 2.07491 0.00093 0.00025 0.00189 0.00210 2.07701 A80 1.93061 0.00083 0.00048 -0.00098 -0.00047 1.93014 A81 1.82049 0.00003 0.00009 -0.00063 -0.00057 1.81992 A82 1.84713 0.00045 0.00033 0.00011 0.00030 1.84742 A83 2.27137 0.00398 -0.00025 0.02096 0.02018 2.29155 A84 2.16275 -0.00445 -0.00014 -0.02401 -0.02447 2.13828 A85 1.90734 0.00070 -0.00058 0.00389 0.00331 1.91066 A86 1.89703 -0.00147 -0.00055 -0.00499 -0.00554 1.89149 A87 1.87427 0.00022 0.00191 -0.00473 -0.00282 1.87145 A88 1.87680 -0.00001 -0.00046 0.01691 0.01586 1.89265 A89 1.80062 -0.00208 0.00279 -0.00609 -0.00237 1.79824 A90 1.76404 -0.00008 0.00346 0.00239 0.00689 1.77092 A91 1.80951 0.00203 0.00333 0.01828 0.02274 1.83226 D1 2.98738 0.00082 0.00410 -0.00487 -0.00102 2.98637 D2 1.11899 -0.00074 -0.00360 -0.02335 -0.02669 1.09229 D3 0.87042 0.00076 0.00416 -0.00692 -0.00300 0.86742 D4 -0.99798 -0.00080 -0.00354 -0.02540 -0.02868 -1.02666 D5 -1.24394 0.00081 0.00415 -0.00254 0.00135 -1.24259 D6 -3.11234 -0.00075 -0.00355 -0.02102 -0.02433 -3.13666 D7 0.01378 0.00022 -0.00038 0.01039 0.01001 0.02379 D8 -3.11515 0.00000 0.00089 0.01258 0.01345 -3.10170 D9 0.02171 -0.00019 -0.00002 0.00634 0.00626 0.02797 D10 -3.13258 0.00003 -0.00130 0.00416 0.00283 -3.12975 D11 -0.02628 -0.00004 0.00130 -0.01090 -0.00965 -0.03594 D12 -3.12229 -0.00024 -0.00111 0.00118 -0.00023 -3.12252 D13 0.03585 0.00008 -0.00155 0.01810 0.01655 0.05240 D14 3.11130 -0.00038 -0.00104 -0.03321 -0.03496 3.07634 D15 3.13419 0.00025 0.00073 0.00667 0.00759 -3.14140 D16 -0.07354 -0.00021 0.00124 -0.04464 -0.04392 -0.11746 D17 2.78586 0.00012 0.01480 -0.09595 -0.08114 2.70473 D18 -1.38151 0.00029 0.01535 -0.11100 -0.09569 -1.47720 D19 0.76467 0.00107 0.01611 -0.07550 -0.05937 0.70530 D20 0.70536 -0.00012 0.01473 -0.08813 -0.07337 0.63199 D21 2.82118 0.00005 0.01529 -0.10317 -0.08793 2.73325 D22 -1.31583 0.00084 0.01605 -0.06768 -0.05160 -1.36743 D23 -1.37342 -0.00008 0.01459 -0.09048 -0.07587 -1.44929 D24 0.74239 0.00008 0.01514 -0.10552 -0.09043 0.65197 D25 2.88857 0.00087 0.01590 -0.07003 -0.05410 2.83447 D26 3.09766 -0.00005 0.00926 0.01070 0.01996 3.11763 D27 -0.98334 -0.00051 0.01022 0.01279 0.02301 -0.96034 D28 1.06563 -0.00021 0.00893 0.02186 0.03079 1.09642 D29 -1.08159 0.00050 0.00908 0.00963 0.01871 -1.06289 D30 1.12059 0.00004 0.01004 0.01171 0.02175 1.14234 D31 -3.11363 0.00034 0.00875 0.02078 0.02953 -3.08409 D32 0.94587 0.00013 0.00978 0.00540 0.01518 0.96106 D33 -3.13513 -0.00033 0.01074 0.00749 0.01823 -3.11690 D34 -1.08616 -0.00004 0.00945 0.01656 0.02601 -1.06015 D35 1.24380 -0.00056 -0.01097 -0.03175 -0.04253 1.20127 D36 3.07753 -0.00067 -0.00311 -0.02547 -0.02879 3.04874 D37 -0.93247 0.00024 -0.01065 -0.03134 -0.04182 -0.97429 D38 0.90126 0.00012 -0.00280 -0.02506 -0.02808 0.87318 D39 -2.97713 -0.00020 -0.01153 -0.04573 -0.05703 -3.03416 D40 -1.14340 -0.00032 -0.00367 -0.03945 -0.04329 -1.18669 D41 2.72552 0.00082 0.03181 0.02656 0.05828 2.78380 D42 0.63361 0.00141 0.03125 0.02517 0.05655 0.69017 D43 -1.46433 0.00065 0.03204 0.01847 0.05051 -1.41382 D44 -1.45637 0.00143 0.03100 0.00625 0.03714 -1.41923 D45 2.73491 0.00202 0.03044 0.00487 0.03541 2.77032 D46 0.63697 0.00126 0.03122 -0.00184 0.02937 0.66634 D47 0.70717 0.00021 0.02993 0.01907 0.04889 0.75606 D48 -1.38473 0.00080 0.02937 0.01768 0.04715 -1.33758 D49 2.80051 0.00004 0.03015 0.01098 0.04111 2.84162 D50 2.75929 0.00017 0.00169 -0.02766 -0.02610 2.73318 D51 0.89790 0.00184 -0.00551 -0.02698 -0.03231 0.86559 D52 0.60807 -0.00032 0.00370 -0.02268 -0.01912 0.58895 D53 -1.25331 0.00135 -0.00350 -0.02200 -0.02533 -1.27864 D54 -1.42658 0.00035 0.00419 -0.01207 -0.00808 -1.43466 D55 2.99522 0.00202 -0.00301 -0.01139 -0.01428 2.98093 D56 -3.13882 -0.00017 -0.00063 0.00063 -0.00002 -3.13883 D57 -0.00700 -0.00016 -0.00050 -0.00175 -0.00227 -0.00927 D58 -0.03372 -0.00035 -0.00089 -0.02453 -0.02538 -0.05910 D59 3.09809 -0.00034 -0.00076 -0.02691 -0.02763 3.07047 D60 0.04949 0.00016 0.00009 0.02138 0.02141 0.07089 D61 3.12738 -0.00005 -0.00055 -0.00838 -0.00893 3.11845 D62 -3.06360 0.00027 0.00029 0.04094 0.04108 -3.02252 D63 0.01429 0.00006 -0.00035 0.01119 0.01074 0.02503 D64 -3.09941 0.00017 -0.00031 0.02390 0.02364 -3.07577 D65 0.00681 -0.00000 -0.00056 -0.00047 -0.00092 0.00589 D66 -3.13409 -0.00045 -0.00234 0.02529 0.02295 -3.11114 D67 0.01792 -0.00021 -0.00217 0.04000 0.03783 0.05576 D68 0.01730 -0.00046 -0.00248 0.02768 0.02520 0.04250 D69 -3.11387 -0.00022 -0.00230 0.04238 0.04008 -3.07379 D70 -0.02054 -0.00004 0.00062 -0.01211 -0.01146 -0.03200 D71 3.11168 -0.00003 0.00075 -0.01437 -0.01359 3.09809 D72 -0.05467 -0.00003 0.00016 -0.02296 -0.02273 -0.07739 D73 -3.11927 0.00016 0.00094 0.01260 0.01339 -3.10588 D74 -0.02836 -0.00010 0.00106 -0.01673 -0.01564 -0.04399 D75 -3.10902 -0.00006 0.00052 0.02846 0.02821 -3.08081 D76 3.05028 -0.00029 0.00042 -0.04576 -0.04512 3.00517 D77 -0.03038 -0.00025 -0.00012 -0.00057 -0.00127 -0.03165 D78 -2.27185 -0.00038 -0.00107 0.02813 0.02701 -2.24483 D79 1.95158 -0.00137 -0.00238 0.01957 0.01723 1.96881 D80 -0.23482 -0.00037 -0.00093 0.02431 0.02333 -0.21150 D81 -0.19011 0.00050 0.00024 0.02847 0.02864 -0.16147 D82 -2.24987 -0.00049 -0.00107 0.01991 0.01886 -2.23101 D83 1.84691 0.00051 0.00037 0.02465 0.02495 1.87187 D84 1.87196 0.00018 -0.00059 0.03536 0.03469 1.90666 D85 -0.18779 -0.00081 -0.00190 0.02680 0.02491 -0.16288 D86 -2.37419 0.00019 -0.00046 0.03154 0.03100 -2.34319 D87 2.70295 -0.00065 0.00088 -0.04494 -0.04408 2.65887 D88 0.53072 -0.00077 0.00001 -0.05121 -0.05124 0.47948 D89 -1.47925 -0.00037 0.00007 -0.04749 -0.04740 -1.52665 D90 -0.18536 0.00015 -0.00050 0.00502 0.00443 -0.18093 D91 -2.30660 0.00090 -0.00047 0.01688 0.01638 -2.29022 D92 1.80728 0.00062 0.00015 0.00573 0.00579 1.81307 D93 1.89071 -0.00080 0.00021 -0.00319 -0.00302 1.88768 D94 -0.23053 -0.00005 0.00023 0.00867 0.00893 -0.22160 D95 -2.39984 -0.00033 0.00085 -0.00248 -0.00166 -2.40150 D96 -2.24378 -0.00035 -0.00069 0.00748 0.00676 -2.23702 D97 1.91817 0.00040 -0.00066 0.01933 0.01871 1.93688 D98 -0.25114 0.00012 -0.00004 0.00819 0.00812 -0.24302 D99 -1.62055 -0.00034 0.00613 -0.33747 -0.33146 -1.95202 D100 2.68812 -0.00115 0.00513 -0.34223 -0.33693 2.35120 D101 0.56155 -0.00128 0.00536 -0.34703 -0.34173 0.21982 D102 2.58257 0.00069 0.00127 -0.02396 -0.02274 2.55982 D103 0.50328 0.00006 0.00075 -0.03336 -0.03265 0.47063 D104 -1.59179 0.00029 0.00213 -0.03806 -0.03582 -1.62761 D105 -1.60345 0.00124 0.00196 -0.02169 -0.01979 -1.62324 D106 2.60045 0.00061 0.00145 -0.03108 -0.02970 2.57075 D107 0.50538 0.00083 0.00283 -0.03578 -0.03287 0.47251 D108 0.57192 0.00068 0.00101 -0.02591 -0.02493 0.54699 D109 -1.50736 0.00004 0.00049 -0.03530 -0.03483 -1.54220 D110 2.68075 0.00027 0.00187 -0.04000 -0.03800 2.64275 D111 2.86992 -0.00092 0.00027 -0.15689 -0.15678 2.71314 D112 0.83893 -0.00025 0.00016 -0.15383 -0.15352 0.68541 D113 -1.28385 -0.00029 0.00028 -0.14642 -0.14613 -1.42998 D114 -1.68074 -0.00240 -0.00348 -0.22963 -0.23306 -1.91380 D115 1.38415 -0.00270 -0.00284 -0.28791 -0.29067 1.09348 D116 0.36802 -0.00135 -0.00313 -0.21458 -0.21784 0.15018 D117 -2.85027 -0.00165 -0.00250 -0.27287 -0.27545 -3.12573 D118 2.49108 -0.00150 -0.00395 -0.20922 -0.21315 2.27793 D119 -0.72721 -0.00180 -0.00332 -0.26750 -0.27076 -0.99797 D120 -0.64998 0.00005 -0.00047 0.04945 0.04930 -0.60068 D121 -2.80390 0.00105 -0.00060 0.05333 0.05282 -2.75108 D122 1.40054 0.00025 -0.00100 0.04734 0.04645 1.44698 D123 -3.13002 0.00077 -0.00478 -0.01395 -0.01874 3.13443 D124 0.05110 -0.00018 0.00482 -0.02123 -0.01643 0.03467 D125 0.99437 0.00017 -0.00519 -0.01837 -0.02355 0.97081 D126 -2.10770 -0.00078 0.00441 -0.02565 -0.02124 -2.12895 D127 -1.06529 0.00045 -0.00447 -0.01957 -0.02404 -1.08933 D128 2.11582 -0.00050 0.00513 -0.02686 -0.02173 2.09409 D129 2.86830 0.00016 0.00524 -0.11055 -0.10534 2.76296 D130 -1.36211 0.00016 0.00576 -0.09711 -0.09133 -1.45344 D131 -1.26861 0.00035 0.00668 -0.11423 -0.10757 -1.37618 D132 0.78416 0.00035 0.00720 -0.10080 -0.09357 0.69060 D133 0.78944 0.00021 0.00622 -0.11840 -0.11220 0.67724 D134 2.84221 0.00021 0.00675 -0.10496 -0.09819 2.74402 D135 -3.10527 -0.00073 0.00455 -0.00526 -0.00071 -3.10597 D136 -0.00278 0.00023 -0.00497 0.00215 -0.00282 -0.00560 Item Value Threshold Converged? Maximum Force 0.004448 0.002500 NO RMS Force 0.000981 0.001667 YES Maximum Displacement 1.666140 0.010000 NO RMS Displacement 0.253139 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.136504 0.000000 3 C 6.406795 4.356194 0.000000 4 C 3.366375 9.475181 5.973801 0.000000 5 C 2.885066 8.549394 5.278397 1.525229 0.000000 6 C 2.869136 7.757862 4.782278 4.329808 2.952075 7 C 8.500692 2.674161 2.128998 7.870048 7.173463 8 C 9.910877 2.315518 3.529832 9.221946 8.551758 9 C 8.030386 2.205969 2.212220 7.429372 6.538077 10 C 4.210768 6.516926 4.177677 4.683733 3.208525 11 C 5.495745 5.992777 4.599495 6.257836 4.776955 12 C 6.449353 4.436096 3.608812 6.756745 5.407422 13 C 5.999952 4.278755 2.581093 5.661159 4.479008 14 C 4.876342 9.489725 6.423897 1.545921 2.510314 15 C 5.730521 10.668167 7.467878 2.505454 3.859053 16 N 10.682803 3.536107 4.309324 9.981991 9.449418 17 N 5.558685 8.230486 5.473186 2.471285 2.879458 18 N 10.636195 1.336750 4.434759 9.927502 9.140087 19 N 8.888611 1.343861 3.514717 8.295820 7.291617 20 N 7.592311 4.033710 1.309593 7.055570 6.495922 21 N 6.651848 3.543089 1.390609 6.159099 5.224650 22 O 6.273489 6.494434 5.768685 6.851728 5.342722 23 O 7.697612 3.977075 4.552341 7.777243 6.425573 24 O 7.015328 10.949544 8.138219 3.709414 4.887149 25 O 5.569026 11.378786 7.861771 2.775618 4.289144 26 O 4.585044 5.635451 2.839469 4.441504 3.203000 27 S 1.834985 8.361156 4.680823 2.794307 1.850657 28 H 1.092673 10.320961 6.571955 4.390757 3.840894 29 H 1.091261 10.549223 7.085709 3.566268 2.963882 30 H 1.092446 10.708185 6.781422 3.086131 3.132778 31 H 10.940663 1.088096 5.389497 10.282761 9.299803 32 H 5.468925 5.415118 1.080435 5.179339 4.566791 33 H 3.467862 9.328014 5.533336 1.097735 2.170212 34 H 3.169952 10.508989 6.945654 1.092871 2.186538 35 H 2.969728 9.084270 6.110291 2.208054 1.094764 36 H 3.811898 7.586714 4.579251 2.146929 1.095886 37 H 2.770871 8.647984 5.860080 4.569876 3.206765 38 H 3.180629 7.750058 4.695448 5.116273 3.863654 39 H 4.466090 6.924627 4.904106 4.474121 2.978014 40 H 5.445111 6.537460 4.980149 6.766454 5.304148 41 H 6.622659 4.388181 3.377115 7.240778 5.949640 42 H 6.555900 4.212879 3.301097 5.758691 4.620540 43 H 5.189957 9.867342 7.107237 2.177618 2.771134 44 H 11.680055 3.831754 5.294300 10.941890 10.405431 45 H 10.363280 4.361538 4.146131 9.708867 9.279502 46 H 6.444318 8.346570 6.069349 3.337566 3.664958 47 H 5.910170 8.143872 5.214816 2.883121 3.479127 48 H 6.420659 7.273925 6.525360 7.380672 5.856920 49 H 8.212174 3.067267 4.281268 7.976091 6.727606 50 H 7.603218 11.743794 8.843550 4.396446 5.694875 6 7 8 9 10 6 C 0.000000 7 C 6.615868 0.000000 8 C 7.971900 1.414571 0.000000 9 C 5.845582 1.392975 2.372667 0.000000 10 C 1.531054 5.731168 7.028712 4.747242 0.000000 11 C 2.629799 5.719181 6.853254 4.596224 1.575789 12 C 3.684662 4.309005 5.348995 3.126439 2.458361 13 C 3.588193 3.594211 4.818122 2.476727 2.314944 14 C 5.436962 8.071420 9.331128 7.604477 5.418810 15 C 6.773578 9.083940 10.296122 8.782732 6.887250 16 N 8.956938 2.424271 1.344942 3.635949 8.140919 17 N 5.454069 6.900802 8.090366 6.443939 5.083341 18 N 8.452676 2.376115 1.350553 2.655887 7.341076 19 N 6.463003 2.455065 2.831737 1.339509 5.185706 20 N 6.064686 1.386455 2.572676 2.292699 5.455185 21 N 4.549020 2.205235 3.521465 1.382128 3.549249 22 O 3.536203 6.683564 7.715369 5.423075 2.452018 23 O 4.894817 4.695404 5.460783 3.373068 3.541840 24 O 7.811728 9.537878 10.651567 9.228376 7.724796 25 O 7.066151 9.589132 10.826073 9.398414 7.408710 26 O 2.375102 4.494772 5.847124 3.648955 1.427240 27 S 1.870805 6.747957 8.161693 6.243337 2.806646 28 H 3.029675 8.648202 10.035694 8.233961 4.518613 29 H 3.017452 9.126269 10.534484 8.516807 4.283441 30 H 3.835987 8.902961 10.309967 8.551135 5.070042 31 H 8.445084 3.761721 3.276687 3.197959 7.129688 32 H 4.192519 3.183767 4.563619 3.239021 3.897440 33 H 4.557282 7.469847 8.812854 7.215574 4.982316 34 H 4.751873 8.895928 10.262309 8.450015 5.337955 35 H 2.987436 7.944240 9.309277 7.172124 3.279911 36 H 3.122203 6.327988 7.671904 5.634862 2.857055 37 H 1.091508 7.658745 9.000717 6.819046 2.196476 38 H 1.095718 6.504125 7.828053 5.852595 2.197203 39 H 2.171507 6.357173 7.620859 5.280362 1.097559 40 H 2.666899 6.146497 7.260772 5.155399 2.218888 41 H 3.958816 4.013511 5.013982 3.069752 3.064785 42 H 4.218537 3.976992 5.066168 2.741374 2.788386 43 H 5.629855 8.695226 9.942743 8.081583 5.539349 44 H 9.895553 3.326134 2.036273 4.408800 9.029407 45 H 8.863690 2.651363 2.053782 4.014730 8.195994 46 H 6.175726 7.272414 8.369062 6.749785 5.634066 47 H 5.909173 6.589437 7.737445 6.334548 5.582513 48 H 3.784167 7.479617 8.498260 6.253523 3.036178 49 H 5.505463 4.060857 4.699507 2.713619 4.108575 50 H 8.619075 10.235947 11.323999 10.015600 8.611044 11 12 13 14 15 11 C 0.000000 12 C 1.572323 0.000000 13 C 2.460387 1.544852 0.000000 14 C 6.930748 7.263771 6.021973 0.000000 15 C 8.419142 8.707669 7.409347 1.542539 0.000000 16 N 8.041002 6.574084 6.005165 10.100955 10.929498 17 N 6.477071 6.518544 5.138249 1.460791 2.527259 18 N 6.947775 5.381583 5.069703 9.952749 11.008482 19 N 4.714167 3.176897 2.959888 8.375025 9.629890 20 N 5.730202 4.556328 3.662415 7.404524 8.317903 21 N 3.710301 2.508219 1.442456 6.480876 7.704590 22 O 1.399089 2.450184 3.344286 7.356622 8.890411 23 O 2.448417 1.392364 2.436429 8.092695 9.562505 24 O 9.192756 9.375137 8.020320 2.380325 1.357740 25 O 8.973983 9.311403 8.046405 2.450141 1.208033 26 O 2.428496 2.376099 1.426229 5.049997 6.440404 27 S 4.243712 4.920213 4.257957 4.126929 5.258419 28 H 5.592813 6.558936 6.295398 5.913106 6.746621 29 H 5.523072 6.659071 6.306764 4.950144 5.869503 30 H 6.441529 7.278544 6.660429 4.612360 5.195482 31 H 6.450173 4.942754 4.983066 10.240614 11.456920 32 H 4.606925 3.956437 2.905449 5.807303 6.802024 33 H 6.534255 6.870897 5.703610 2.152396 2.712929 34 H 6.899978 7.567349 6.585838 2.171556 2.689625 35 H 4.750143 5.633240 4.921178 3.006434 4.350951 36 H 4.366955 4.749557 3.652766 2.579621 4.054298 37 H 3.088440 4.412414 4.468096 5.689710 7.013017 38 H 2.806825 3.724869 3.854443 6.312631 7.575310 39 H 2.146561 3.072382 2.812559 5.003101 6.526820 40 H 1.096861 2.192323 3.252502 7.618637 9.063707 41 H 2.192216 1.102246 2.148101 7.879832 9.261499 42 H 2.954554 2.150186 1.097979 5.851867 7.262958 43 H 6.994463 7.461112 6.328075 1.097488 2.130201 44 H 8.843739 7.335622 6.846723 11.006179 11.822167 45 H 8.233292 6.853762 6.192815 9.896530 10.635193 46 H 6.926663 6.914693 5.545540 2.053172 2.900223 47 H 6.953681 6.828913 5.363316 2.063481 2.633515 48 H 1.949329 3.177479 4.211314 7.988845 9.510809 49 H 3.261425 1.937617 2.459598 8.162298 9.581918 50 H 10.099145 10.270472 8.896295 3.228980 1.894515 16 17 18 19 20 16 N 0.000000 17 N 8.874222 0.000000 18 N 2.318061 8.666537 0.000000 19 N 4.175048 7.185864 2.414681 0.000000 20 N 3.101017 6.361134 3.725025 3.588979 0.000000 21 N 4.629353 5.452660 4.018905 2.431615 2.257283 22 O 8.977746 6.933327 7.607876 5.248634 6.867227 23 O 6.767387 7.240734 5.144588 2.839977 5.296509 24 O 11.276129 2.886079 11.287102 9.985733 8.897019 25 O 11.371449 3.499560 11.641982 10.344496 8.683340 26 O 6.902142 4.431591 6.302835 4.345999 4.129606 27 S 8.985818 4.353432 8.860645 7.120815 5.911359 28 H 10.765637 6.504960 10.784164 9.103312 7.710927 29 H 11.392218 5.745240 11.159836 9.255843 8.326208 30 H 10.994451 5.452594 11.120466 9.495568 7.895203 31 H 4.373160 8.974122 2.056645 2.064925 5.120031 32 H 5.227272 5.042456 5.512149 4.496430 2.127732 33 H 9.454710 2.739695 9.641254 8.215514 6.516659 34 H 11.010235 3.409493 10.977604 9.306540 8.041501 35 H 10.282751 3.552736 9.791751 7.783297 7.368834 36 H 8.616656 2.357391 8.199445 6.344815 5.776755 37 H 10.016889 5.914201 9.417515 7.332941 7.147743 38 H 8.743449 6.287820 8.362205 6.520427 5.897076 39 H 8.780643 4.717475 7.837838 5.581576 6.170532 40 H 8.375796 7.273951 7.412311 5.333496 6.064867 41 H 6.140926 7.153061 5.157222 3.284536 4.188139 42 H 6.310183 4.851275 5.134256 2.908658 4.252056 43 H 10.801464 2.068345 10.448834 8.714001 8.145610 44 H 1.009488 9.742541 2.500969 4.720418 4.106126 45 H 1.008341 8.735862 3.240272 4.797394 2.845880 46 H 9.184491 1.017453 8.830159 7.352480 6.891961 47 H 8.394123 1.019032 8.425434 7.195799 5.953471 48 H 9.741677 7.692297 8.383256 6.066905 7.626853 49 H 6.031717 7.166186 4.282633 1.949817 4.851244 50 H 11.868406 3.778676 12.012022 10.818232 9.538121 21 22 23 24 25 21 N 0.000000 22 O 4.706444 0.000000 23 O 3.261058 2.592510 0.000000 24 O 8.282412 9.553038 10.087779 0.000000 25 O 8.268092 9.553844 10.278742 2.269642 0.000000 26 O 2.330981 3.470051 3.547615 7.225104 6.968497 27 S 4.861257 5.169325 6.178285 6.422387 5.379828 28 H 6.883628 6.464595 7.853893 8.046442 6.519065 29 H 7.147175 6.074209 7.805101 7.091964 5.807670 30 H 7.175598 7.241331 8.538725 6.532171 4.837454 31 H 4.463346 6.754537 4.193271 11.680145 12.225043 32 H 2.155957 5.848424 5.096150 7.604681 7.081884 33 H 5.958473 7.311055 7.976565 3.961751 2.693480 34 H 7.150365 7.435318 8.609509 3.959435 2.654583 35 H 5.881680 5.072585 6.553653 5.304766 4.821452 36 H 4.384177 4.922487 5.673351 4.875751 4.688916 37 H 5.551641 3.636534 5.481252 8.058812 7.292285 38 H 4.610886 3.919882 5.018825 8.662312 7.764623 39 H 4.154867 2.387204 3.841017 7.262277 7.168558 40 H 4.286125 2.074081 3.107104 9.937358 9.506440 41 H 2.557345 3.272008 2.084435 10.003441 9.762593 42 H 2.066917 3.414440 2.473040 7.710792 8.039401 43 H 6.977735 7.216133 8.179805 2.621147 3.103288 44 H 5.515620 9.715072 7.390046 12.109067 12.289126 45 H 4.762212 9.274984 7.233104 11.039052 10.981075 46 H 5.895894 7.222581 7.466547 2.791301 4.027780 47 H 5.408103 7.549941 7.597354 2.957629 3.426230 48 H 5.534136 0.968860 3.314054 10.228574 10.120165 49 H 2.937573 3.476668 0.978246 10.018049 10.334817 50 H 9.083469 10.497671 11.012796 0.979000 2.329238 26 27 28 29 30 26 O 0.000000 27 S 2.834469 0.000000 28 H 4.935655 2.411038 0.000000 29 H 4.923360 2.431965 1.800958 0.000000 30 H 5.237573 2.405762 1.778449 1.798259 0.000000 31 H 6.391040 9.181817 11.131952 11.282576 11.559959 32 H 2.600727 3.806909 5.632204 6.222070 5.778794 33 H 4.496203 2.802680 4.352958 3.970753 3.024990 34 H 5.299259 3.224473 4.226631 3.215492 2.696592 35 H 3.698697 2.402573 3.939311 2.639838 3.375024 36 H 2.555726 2.373397 4.660676 3.947499 4.117749 37 H 3.321591 2.418688 2.949696 2.537270 3.823165 38 H 2.798202 2.388865 2.963896 3.530283 4.142355 39 H 2.087605 3.192439 4.964522 4.315820 5.279254 40 H 3.083249 4.421405 5.328707 5.516117 6.447377 41 H 2.837451 5.149944 6.571822 6.961782 7.441394 42 H 2.101811 4.819141 6.985891 6.744972 7.180304 43 H 5.399975 4.572227 6.264813 5.030044 5.035801 44 H 7.820431 9.974743 11.758817 12.376657 12.000816 45 H 6.908534 8.729925 10.417838 11.142174 10.601030 46 H 5.029811 5.246916 7.412736 6.529102 6.371447 47 H 4.718109 4.661047 6.790410 6.258513 5.700218 48 H 4.212626 5.552259 6.509464 6.137231 7.446792 49 H 3.796294 6.579406 8.417414 8.386336 8.977945 50 H 8.081271 7.132655 8.612352 7.716870 7.009259 31 32 33 34 35 31 H 0.000000 32 H 6.431331 0.000000 33 H 10.211273 4.657083 0.000000 34 H 11.307499 6.094855 1.759571 0.000000 35 H 9.750839 5.460446 3.080501 2.466881 0.000000 36 H 8.321162 4.030732 2.614672 3.058927 1.810450 37 H 9.266880 5.272301 4.979953 4.782189 2.870682 38 H 8.465861 4.098597 5.160478 5.516682 4.012286 39 H 7.452785 4.660587 4.991796 5.094624 2.794086 40 H 7.007353 4.906822 6.971329 7.318491 5.267712 41 H 4.975623 3.749497 7.213756 8.036738 6.269686 42 H 4.787180 3.697671 5.931107 6.712956 4.976812 43 H 10.534292 6.554068 3.064226 2.509948 2.864675 44 H 4.474844 6.230150 10.427787 11.979747 11.222456 45 H 5.274242 4.923490 9.088335 10.708009 10.173806 46 H 9.007836 5.778520 3.718354 4.170027 4.152790 47 H 8.955145 4.777169 2.756975 3.833223 4.317507 48 H 7.493124 6.544484 7.867634 7.858467 5.474019 49 H 3.285993 4.989350 8.112380 8.883378 6.965203 50 H 12.497506 8.278816 4.519001 4.514546 6.130778 36 37 38 39 40 36 H 0.000000 37 H 3.588145 0.000000 38 H 4.027996 1.788354 0.000000 39 H 2.581040 2.426292 3.083740 0.000000 40 H 5.062791 3.050685 2.449923 2.964744 0.000000 41 H 5.372946 4.771226 3.689911 3.899252 2.301566 42 H 3.660863 4.962517 4.684000 2.868427 3.930935 43 H 2.870190 5.710003 6.606717 4.926185 7.729084 44 H 9.546484 10.945086 9.679095 9.644093 9.180687 45 H 8.517949 9.945350 8.606769 8.887509 8.513711 46 H 3.063789 6.582561 7.060346 5.130871 7.810071 47 H 2.974049 6.489560 6.623036 5.381982 7.706344 48 H 5.583911 3.668663 4.057033 3.011834 2.142966 49 H 5.868768 6.184348 5.648031 4.382861 3.959268 50 H 5.754213 8.864078 9.431245 8.187026 10.813503 41 42 43 44 45 41 H 0.000000 42 H 3.000533 0.000000 43 H 8.186526 6.036900 0.000000 44 H 6.907730 7.083692 11.686782 0.000000 45 H 6.363654 6.599872 10.673603 1.747910 0.000000 46 H 7.640403 5.065788 2.243334 9.995617 9.126970 47 H 7.349867 5.165686 2.911546 9.260211 8.178154 48 H 3.808587 4.368545 7.805557 10.472815 10.025427 49 H 2.481863 2.321027 8.304287 6.606812 6.572214 50 H 10.859296 8.620856 3.513647 12.692229 11.578510 46 47 48 49 50 46 H 0.000000 47 H 1.633259 0.000000 48 H 8.011532 8.336494 0.000000 49 H 7.330898 7.435793 4.256709 0.000000 50 H 3.717037 3.691444 11.163871 10.927496 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.800261 2.248711 2.233840 2 6 0 -5.202832 -0.887666 -1.209440 3 6 0 -1.685592 -0.943304 1.360065 4 6 0 4.153419 -0.419624 0.212022 5 6 0 3.128023 0.669645 -0.085266 6 6 0 1.303735 2.763122 0.916768 7 6 0 -3.594411 -1.681813 0.773853 8 6 0 -4.871990 -2.269078 0.619184 9 6 0 -3.259496 -0.722225 -0.178723 10 6 0 0.381893 2.323192 -0.223757 11 6 0 -0.899536 3.212747 -0.446786 12 6 0 -2.059094 2.150923 -0.459214 13 6 0 -1.328396 0.791066 -0.517810 14 6 0 4.272543 -1.367065 -1.003724 15 6 0 5.339585 -2.435047 -0.687079 16 7 0 -5.350148 -3.208796 1.454148 17 7 0 2.963076 -1.904998 -1.364049 18 7 0 -5.650087 -1.856976 -0.404891 19 7 0 -4.024959 -0.242048 -1.167551 20 7 0 -2.595769 -1.810483 1.726960 21 7 0 -2.003865 -0.272760 0.184111 22 8 0 -0.829204 3.891301 -1.668288 23 8 0 -2.901406 2.337730 -1.552052 24 8 0 5.466369 -3.293567 -1.731266 25 8 0 5.947577 -2.532773 0.352218 26 8 0 -0.053310 0.999720 0.086135 27 16 0 2.394373 1.348286 1.472340 28 1 0 3.419493 2.818979 3.084573 29 1 0 4.261793 2.906066 1.495109 30 1 0 4.515860 1.506794 2.595664 31 1 0 -5.889137 -0.571416 -1.992335 32 1 0 -0.743812 -0.771469 1.860925 33 1 0 3.839915 -1.019901 1.075968 34 1 0 5.136533 -0.007099 0.452186 35 1 0 3.536457 1.524334 -0.634081 36 1 0 2.278558 0.222409 -0.613806 37 1 0 1.973289 3.575149 0.627458 38 1 0 0.749125 3.045316 1.818639 39 1 0 0.921477 2.343804 -1.179299 40 1 0 -1.050956 3.900827 0.393882 41 1 0 -2.592380 2.195249 0.504419 42 1 0 -1.242960 0.503335 -1.573969 43 1 0 4.641797 -0.809594 -1.873987 44 1 0 -6.259703 -3.607823 1.273724 45 1 0 -4.822700 -3.499443 2.262897 46 1 0 2.959737 -2.221844 -2.330904 47 1 0 2.722845 -2.712903 -0.791332 48 1 0 -0.730315 4.841147 -1.504878 49 1 0 -3.338010 1.485939 -1.754024 50 1 0 6.126508 -3.968788 -1.472938 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2216438 0.0894338 0.0735709 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2751.3268361488 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.00092457 A.U. after 15 cycles Convg = 0.5004D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006752626 RMS 0.001632636 Step number 8 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.94D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00237 0.00276 0.00295 0.00325 Eigenvalues --- 0.00347 0.00439 0.00491 0.00795 0.00931 Eigenvalues --- 0.01336 0.01391 0.01663 0.01986 0.02098 Eigenvalues --- 0.02183 0.02215 0.02225 0.02313 0.02324 Eigenvalues --- 0.02369 0.02383 0.02593 0.02817 0.02891 Eigenvalues --- 0.02902 0.03051 0.03703 0.03755 0.04005 Eigenvalues --- 0.04065 0.04193 0.04210 0.04345 0.04534 Eigenvalues --- 0.04552 0.04819 0.05028 0.05133 0.05190 Eigenvalues --- 0.05272 0.05331 0.05574 0.05585 0.05909 Eigenvalues --- 0.06142 0.06186 0.06589 0.07319 0.07681 Eigenvalues --- 0.07805 0.07813 0.08367 0.09228 0.09299 Eigenvalues --- 0.10830 0.11818 0.12653 0.12765 0.13323 Eigenvalues --- 0.13767 0.14007 0.15437 0.15951 0.15982 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16009 0.16053 0.16138 0.16809 Eigenvalues --- 0.17231 0.17642 0.19103 0.19271 0.19912 Eigenvalues --- 0.21960 0.22293 0.22948 0.23261 0.23715 Eigenvalues --- 0.24029 0.24746 0.24986 0.24997 0.25044 Eigenvalues --- 0.25513 0.25635 0.25796 0.26083 0.26723 Eigenvalues --- 0.26922 0.27436 0.28080 0.28312 0.28845 Eigenvalues --- 0.29352 0.33905 0.34276 0.34315 0.34323 Eigenvalues --- 0.34361 0.34374 0.34482 0.34624 0.34643 Eigenvalues --- 0.34686 0.34837 0.34861 0.34868 0.34916 Eigenvalues --- 0.35189 0.36425 0.38587 0.38746 0.39829 Eigenvalues --- 0.40445 0.40780 0.41574 0.43126 0.44001 Eigenvalues --- 0.44023 0.44082 0.44586 0.49293 0.50205 Eigenvalues --- 0.50929 0.51185 0.51428 0.51772 0.52875 Eigenvalues --- 0.53777 0.55470 0.56114 0.61235 0.62987 Eigenvalues --- 0.64777 0.72448 0.85769 0.978381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.13488071 RMS(Int)= 0.00233006 Iteration 2 RMS(Cart)= 0.00439119 RMS(Int)= 0.00006127 Iteration 3 RMS(Cart)= 0.00000543 RMS(Int)= 0.00006108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.46762 -0.00370 0.00000 -0.01141 -0.01141 3.45621 R2 2.06485 -0.00021 0.00000 -0.00052 -0.00052 2.06433 R3 2.06219 0.00078 0.00000 0.00174 0.00174 2.06392 R4 2.06442 -0.00033 0.00000 -0.00050 -0.00050 2.06392 R5 2.52609 -0.00175 0.00000 -0.00129 -0.00128 2.52482 R6 2.53953 0.00006 0.00000 -0.00039 -0.00038 2.53914 R7 2.05620 -0.00066 0.00000 -0.00282 -0.00282 2.05338 R8 2.47477 -0.00050 0.00000 0.00084 0.00082 2.47559 R9 2.62787 -0.00129 0.00000 -0.00265 -0.00265 2.62522 R10 2.04173 -0.00032 0.00000 -0.00178 -0.00178 2.03995 R11 2.88227 0.00272 0.00000 0.00623 0.00623 2.88850 R12 2.92137 -0.00011 0.00000 -0.00147 -0.00147 2.91990 R13 2.07442 -0.00027 0.00000 -0.00049 -0.00049 2.07393 R14 2.06523 0.00014 0.00000 0.00032 0.00032 2.06555 R15 3.49724 -0.00254 0.00000 -0.00988 -0.00988 3.48735 R16 2.06880 -0.00018 0.00000 -0.00003 -0.00003 2.06877 R17 2.07092 -0.00081 0.00000 -0.00129 -0.00129 2.06964 R18 2.89327 -0.00290 0.00000 -0.00262 -0.00262 2.89065 R19 3.53531 -0.00320 0.00000 -0.01031 -0.01031 3.52500 R20 2.06265 0.00144 0.00000 0.00277 0.00277 2.06543 R21 2.07061 -0.00108 0.00000 -0.00210 -0.00210 2.06851 R22 2.67315 0.00062 0.00000 0.00091 0.00091 2.67406 R23 2.63234 0.00070 0.00000 0.00142 0.00143 2.63377 R24 2.62002 -0.00176 0.00000 -0.00323 -0.00324 2.61678 R25 2.54157 0.00054 0.00000 -0.00012 -0.00012 2.54145 R26 2.55217 0.00001 0.00000 -0.00054 -0.00054 2.55164 R27 2.53130 0.00285 0.00000 0.00297 0.00296 2.53427 R28 2.61184 0.00080 0.00000 -0.00192 -0.00189 2.60995 R29 2.97781 -0.00458 0.00000 -0.00930 -0.00926 2.96855 R30 2.69709 -0.00145 0.00000 -0.00002 -0.00000 2.69709 R31 2.07409 0.00016 0.00000 -0.00032 -0.00032 2.07377 R32 2.97126 -0.00021 0.00000 -0.00382 -0.00382 2.96744 R33 2.64390 0.00232 0.00000 0.00546 0.00546 2.64935 R34 2.07277 -0.00017 0.00000 -0.00071 -0.00071 2.07206 R35 2.91935 0.00639 0.00000 0.00848 0.00843 2.92777 R36 2.63119 -0.00222 0.00000 -0.00073 -0.00073 2.63046 R37 2.08294 0.00015 0.00000 -0.00006 -0.00006 2.08288 R38 2.72585 0.00472 0.00000 0.00618 0.00618 2.73202 R39 2.69518 -0.00279 0.00000 -0.00374 -0.00373 2.69145 R40 2.07488 0.00086 0.00000 0.00133 0.00133 2.07621 R41 2.91498 -0.00286 0.00000 -0.00890 -0.00890 2.90608 R42 2.76050 0.00078 0.00000 0.00305 0.00305 2.76354 R43 2.07395 -0.00001 0.00000 0.00002 0.00002 2.07397 R44 2.56576 -0.00675 0.00000 -0.01000 -0.01000 2.55576 R45 2.28285 0.00050 0.00000 0.00228 0.00228 2.28513 R46 1.90766 0.00007 0.00000 -0.00145 -0.00145 1.90620 R47 1.90549 0.00009 0.00000 -0.00141 -0.00141 1.90408 R48 1.92271 -0.00042 0.00000 -0.00058 -0.00058 1.92213 R49 1.92569 -0.00007 0.00000 -0.00012 -0.00012 1.92557 R50 1.83088 -0.00141 0.00000 -0.00147 -0.00147 1.82941 R51 1.84862 0.00576 0.00000 0.00692 0.00692 1.85554 R52 1.85004 -0.00184 0.00000 -0.00460 -0.00460 1.84544 A1 1.88832 -0.00157 0.00000 -0.00837 -0.00837 1.87994 A2 1.91632 0.00243 0.00000 0.01319 0.01321 1.92954 A3 1.88185 -0.00136 0.00000 -0.00727 -0.00728 1.87457 A4 1.93913 -0.00043 0.00000 -0.00215 -0.00212 1.93700 A5 1.90164 0.00117 0.00000 0.00534 0.00530 1.90694 A6 1.93507 -0.00031 0.00000 -0.00113 -0.00112 1.93395 A7 2.24319 -0.00163 0.00000 -0.00569 -0.00573 2.23746 A8 2.01836 0.00071 0.00000 0.00242 0.00244 2.02080 A9 2.02153 0.00093 0.00000 0.00329 0.00331 2.02485 A10 1.97920 0.00070 0.00000 0.00043 0.00024 1.97943 A11 2.19107 -0.00062 0.00000 -0.00268 -0.00276 2.18831 A12 2.11160 -0.00001 0.00000 0.00362 0.00354 2.11514 A13 1.91368 0.00117 0.00000 0.00282 0.00280 1.91649 A14 1.93043 0.00019 0.00000 0.00454 0.00452 1.93495 A15 1.95846 -0.00061 0.00000 -0.00476 -0.00476 1.95370 A16 1.88158 -0.00022 0.00000 0.00289 0.00287 1.88445 A17 1.91223 -0.00064 0.00000 -0.00451 -0.00451 1.90772 A18 1.86541 0.00008 0.00000 -0.00084 -0.00083 1.86458 A19 1.94373 -0.00257 0.00000 -0.00816 -0.00816 1.93558 A20 1.98717 -0.00083 0.00000 -0.00626 -0.00624 1.98094 A21 1.90040 0.00190 0.00000 0.00842 0.00841 1.90882 A22 1.85828 0.00257 0.00000 0.01462 0.01462 1.87289 A23 1.82171 -0.00001 0.00000 -0.00422 -0.00420 1.81751 A24 1.94553 -0.00108 0.00000 -0.00447 -0.00446 1.94106 A25 1.93363 0.00182 0.00000 0.00805 0.00805 1.94168 A26 1.96672 -0.00170 0.00000 -0.00852 -0.00862 1.95810 A27 1.96317 -0.00089 0.00000 -0.00587 -0.00589 1.95728 A28 1.85848 0.00118 0.00000 0.01352 0.01354 1.87202 A29 1.81875 -0.00083 0.00000 -0.00320 -0.00317 1.81558 A30 1.91458 0.00063 0.00000 -0.00240 -0.00246 1.91212 A31 2.01348 0.00069 0.00000 0.00245 0.00240 2.01588 A32 2.32838 -0.00008 0.00000 -0.00030 -0.00026 2.32812 A33 1.93998 -0.00058 0.00000 -0.00169 -0.00172 1.93826 A34 2.14514 -0.00044 0.00000 -0.00113 -0.00112 2.14402 A35 2.06754 0.00069 0.00000 0.00118 0.00112 2.06866 A36 2.07044 -0.00025 0.00000 0.00005 0.00006 2.07050 A37 2.23237 -0.00354 0.00000 -0.00746 -0.00767 2.22470 A38 1.83685 0.00024 0.00000 0.00152 0.00141 1.83826 A39 2.20976 0.00346 0.00000 0.00861 0.00852 2.21828 A40 2.01845 -0.00249 0.00000 -0.00710 -0.00708 2.01137 A41 1.86325 0.00061 0.00000 0.00913 0.00919 1.87244 A42 1.92532 0.00022 0.00000 -0.00268 -0.00268 1.92264 A43 1.88203 0.00107 0.00000 -0.00011 -0.00016 1.88188 A44 1.84000 0.00104 0.00000 0.00490 0.00489 1.84489 A45 1.93516 -0.00045 0.00000 -0.00457 -0.00459 1.93057 A46 1.79221 0.00181 0.00000 0.00361 0.00355 1.79576 A47 1.93529 -0.00237 0.00000 -0.00955 -0.00966 1.92563 A48 1.93683 -0.00073 0.00000 -0.00411 -0.00408 1.93275 A49 1.93660 0.00199 0.00000 0.01759 0.01768 1.95428 A50 1.90487 -0.00071 0.00000 -0.00269 -0.00270 1.90217 A51 1.95179 0.00016 0.00000 -0.00392 -0.00401 1.94777 A52 1.81928 -0.00313 0.00000 -0.00989 -0.01009 1.80919 A53 1.94093 -0.00030 0.00000 0.00302 0.00304 1.94397 A54 1.89942 -0.00035 0.00000 -0.01231 -0.01226 1.88715 A55 1.95462 0.00467 0.00000 0.02423 0.02432 1.97893 A56 1.87276 0.00171 0.00000 0.01054 0.01047 1.88323 A57 1.96936 -0.00264 0.00000 -0.01553 -0.01576 1.95360 A58 1.99242 0.00376 0.00000 0.01394 0.01393 2.00635 A59 1.85253 -0.00004 0.00000 -0.00400 -0.00410 1.84843 A60 1.87965 0.00134 0.00000 0.01393 0.01380 1.89345 A61 1.89704 -0.00239 0.00000 -0.00605 -0.00600 1.89104 A62 1.88731 -0.00085 0.00000 0.00268 0.00236 1.88966 A63 1.95638 -0.00181 0.00000 -0.02133 -0.02126 1.93512 A64 1.89251 0.00052 0.00000 0.00401 0.00401 1.89651 A65 1.92900 0.00077 0.00000 0.00125 0.00125 1.93025 A66 1.91582 -0.00075 0.00000 -0.00385 -0.00385 1.91197 A67 1.99958 -0.00124 0.00000 -0.00448 -0.00448 1.99509 A68 1.85638 0.00039 0.00000 0.00256 0.00256 1.85894 A69 1.86822 0.00026 0.00000 0.00032 0.00032 1.86854 A70 1.92251 0.00187 0.00000 0.00756 0.00751 1.93002 A71 2.19046 -0.00115 0.00000 -0.00467 -0.00471 2.18574 A72 2.16940 -0.00067 0.00000 -0.00222 -0.00226 2.16714 A73 2.07779 0.00022 0.00000 0.00111 0.00111 2.07890 A74 2.10989 -0.00014 0.00000 -0.00070 -0.00070 2.10919 A75 2.09522 -0.00008 0.00000 -0.00048 -0.00048 2.09474 A76 1.93052 -0.00025 0.00000 -0.00233 -0.00233 1.92819 A77 1.94405 -0.00019 0.00000 -0.00132 -0.00132 1.94273 A78 1.86127 -0.00000 0.00000 -0.00060 -0.00060 1.86067 A79 2.07701 0.00075 0.00000 0.00233 0.00228 2.07930 A80 1.93014 0.00317 0.00000 0.00947 0.00939 1.93953 A81 1.81992 0.00056 0.00000 0.00145 0.00131 1.82123 A82 1.84742 -0.00082 0.00000 0.00026 0.00002 1.84745 A83 2.29155 -0.00285 0.00000 -0.00369 -0.00390 2.28765 A84 2.13828 0.00385 0.00000 0.00729 0.00710 2.14538 A85 1.91066 0.00143 0.00000 0.00365 0.00365 1.91430 A86 1.89149 -0.00314 0.00000 -0.01245 -0.01245 1.87904 A87 1.87145 0.00030 0.00000 0.00468 0.00468 1.87613 A88 1.89265 -0.00003 0.00000 -0.00692 -0.00712 1.88554 A89 1.79824 -0.00071 0.00000 -0.00387 -0.00387 1.79437 A90 1.77092 -0.00040 0.00000 0.00032 0.00032 1.77124 A91 1.83226 -0.00060 0.00000 0.00135 0.00135 1.83361 D1 2.98637 -0.00039 0.00000 0.00437 0.00434 2.99071 D2 1.09229 0.00059 0.00000 0.00395 0.00392 1.09622 D3 0.86742 -0.00035 0.00000 0.00422 0.00422 0.87164 D4 -1.02666 0.00063 0.00000 0.00380 0.00381 -1.02285 D5 -1.24259 -0.00058 0.00000 0.00226 0.00228 -1.24031 D6 -3.13666 0.00040 0.00000 0.00184 0.00187 -3.13480 D7 0.02379 -0.00059 0.00000 -0.01024 -0.01025 0.01354 D8 -3.10170 -0.00068 0.00000 -0.01235 -0.01240 -3.11411 D9 0.02797 -0.00047 0.00000 -0.01100 -0.01109 0.01688 D10 -3.12975 -0.00038 0.00000 -0.00889 -0.00894 -3.13868 D11 -0.03594 0.00165 0.00000 0.03109 0.03107 -0.00487 D12 -3.12252 0.00025 0.00000 0.00226 0.00230 -3.12022 D13 0.05240 -0.00198 0.00000 -0.03847 -0.03843 0.01398 D14 3.07634 0.00006 0.00000 0.00017 0.00007 3.07642 D15 -3.14140 -0.00067 0.00000 -0.01132 -0.01123 3.13055 D16 -0.11746 0.00137 0.00000 0.02731 0.02727 -0.09019 D17 2.70473 0.00040 0.00000 0.03829 0.03828 2.74300 D18 -1.47720 0.00125 0.00000 0.04685 0.04686 -1.43034 D19 0.70530 0.00072 0.00000 0.04298 0.04299 0.74829 D20 0.63199 -0.00018 0.00000 0.03018 0.03016 0.66215 D21 2.73325 0.00068 0.00000 0.03874 0.03874 2.77199 D22 -1.36743 0.00015 0.00000 0.03487 0.03487 -1.33256 D23 -1.44929 -0.00000 0.00000 0.03130 0.03129 -1.41800 D24 0.65197 0.00085 0.00000 0.03986 0.03987 0.69184 D25 2.83447 0.00032 0.00000 0.03600 0.03601 2.87047 D26 3.11763 -0.00015 0.00000 -0.00589 -0.00590 3.11173 D27 -0.96034 -0.00082 0.00000 -0.00788 -0.00788 -0.96822 D28 1.09642 -0.00050 0.00000 -0.00909 -0.00909 1.08733 D29 -1.06289 0.00063 0.00000 0.00299 0.00299 -1.05990 D30 1.14234 -0.00005 0.00000 0.00100 0.00101 1.14334 D31 -3.08409 0.00027 0.00000 -0.00021 -0.00020 -3.08430 D32 0.96106 0.00026 0.00000 0.00120 0.00119 0.96225 D33 -3.11690 -0.00041 0.00000 -0.00079 -0.00079 -3.11770 D34 -1.06015 -0.00009 0.00000 -0.00200 -0.00200 -1.06215 D35 1.20127 -0.00035 0.00000 -0.01738 -0.01740 1.18387 D36 3.04874 -0.00122 0.00000 -0.01793 -0.01796 3.03078 D37 -0.97429 0.00055 0.00000 -0.01438 -0.01437 -0.98866 D38 0.87318 -0.00032 0.00000 -0.01494 -0.01493 0.85825 D39 -3.03416 0.00063 0.00000 -0.01386 -0.01385 -3.04801 D40 -1.18669 -0.00024 0.00000 -0.01442 -0.01441 -1.20110 D41 2.78380 0.00020 0.00000 0.06350 0.06349 2.84729 D42 0.69017 -0.00005 0.00000 0.06143 0.06146 0.75162 D43 -1.41382 -0.00000 0.00000 0.06293 0.06295 -1.35087 D44 -1.41923 0.00183 0.00000 0.08058 0.08053 -1.33870 D45 2.77032 0.00157 0.00000 0.07852 0.07850 2.84882 D46 0.66634 0.00162 0.00000 0.08002 0.07999 0.74633 D47 0.75606 0.00062 0.00000 0.06596 0.06596 0.82202 D48 -1.33758 0.00036 0.00000 0.06389 0.06393 -1.27365 D49 2.84162 0.00041 0.00000 0.06539 0.06543 2.90705 D50 2.73318 0.00020 0.00000 0.05086 0.05090 2.78409 D51 0.86559 0.00128 0.00000 0.05452 0.05456 0.92016 D52 0.58895 0.00043 0.00000 0.04779 0.04775 0.63670 D53 -1.27864 0.00151 0.00000 0.05145 0.05141 -1.22723 D54 -1.43466 -0.00040 0.00000 0.04619 0.04620 -1.38846 D55 2.98093 0.00068 0.00000 0.04985 0.04986 3.03079 D56 -3.13883 -0.00014 0.00000 -0.00280 -0.00275 -3.14158 D57 -0.00927 0.00038 0.00000 0.00647 0.00653 -0.00273 D58 -0.05910 0.00043 0.00000 0.00771 0.00773 -0.05137 D59 3.07047 0.00095 0.00000 0.01697 0.01701 3.08747 D60 0.07089 -0.00197 0.00000 -0.03277 -0.03263 0.03826 D61 3.11845 0.00006 0.00000 -0.00224 -0.00228 3.11616 D62 -3.02252 -0.00242 0.00000 -0.04096 -0.04080 -3.06333 D63 0.02503 -0.00039 0.00000 -0.01043 -0.01046 0.01457 D64 -3.07577 -0.00136 0.00000 -0.02244 -0.02236 -3.09813 D65 0.00589 -0.00077 0.00000 -0.01216 -0.01212 -0.00623 D66 -3.11114 -0.00070 0.00000 -0.01561 -0.01561 -3.12675 D67 0.05576 -0.00055 0.00000 -0.01251 -0.01250 0.04325 D68 0.04250 -0.00123 0.00000 -0.02490 -0.02491 0.01759 D69 -3.07379 -0.00107 0.00000 -0.02180 -0.02180 -3.09559 D70 -0.03200 0.00057 0.00000 0.01189 0.01192 -0.02007 D71 3.09809 0.00107 0.00000 0.02074 0.02080 3.11889 D72 -0.07739 0.00188 0.00000 0.03367 0.03362 -0.04377 D73 -3.10588 -0.00028 0.00000 -0.00242 -0.00245 -3.10833 D74 -0.04399 0.00134 0.00000 0.02752 0.02754 -0.01645 D75 -3.08081 0.00005 0.00000 -0.00602 -0.00616 -3.08698 D76 3.00517 0.00284 0.00000 0.05640 0.05659 3.06176 D77 -0.03165 0.00155 0.00000 0.02286 0.02289 -0.00877 D78 -2.24483 -0.00004 0.00000 0.00145 0.00146 -2.24338 D79 1.96881 -0.00227 0.00000 -0.01666 -0.01663 1.95219 D80 -0.21150 -0.00020 0.00000 -0.00154 -0.00156 -0.21306 D81 -0.16147 -0.00007 0.00000 0.00851 0.00857 -0.15290 D82 -2.23101 -0.00230 0.00000 -0.00959 -0.00951 -2.24052 D83 1.87187 -0.00023 0.00000 0.00552 0.00555 1.87742 D84 1.90666 0.00047 0.00000 0.00568 0.00570 1.91235 D85 -0.16288 -0.00176 0.00000 -0.01242 -0.01238 -0.17526 D86 -2.34319 0.00031 0.00000 0.00269 0.00268 -2.34051 D87 2.65887 -0.00115 0.00000 0.00793 0.00795 2.66681 D88 0.47948 0.00086 0.00000 0.01107 0.01103 0.49051 D89 -1.52665 -0.00076 0.00000 0.00771 0.00772 -1.51892 D90 -0.18093 0.00026 0.00000 -0.02241 -0.02237 -0.20330 D91 -2.29022 -0.00329 0.00000 -0.04699 -0.04695 -2.33717 D92 1.81307 0.00053 0.00000 -0.02053 -0.02050 1.79257 D93 1.88768 -0.00057 0.00000 -0.02337 -0.02334 1.86435 D94 -0.22160 -0.00411 0.00000 -0.04795 -0.04791 -0.26952 D95 -2.40150 -0.00030 0.00000 -0.02150 -0.02147 -2.42297 D96 -2.23702 0.00048 0.00000 -0.01836 -0.01833 -2.25535 D97 1.93688 -0.00306 0.00000 -0.04295 -0.04290 1.89397 D98 -0.24302 0.00075 0.00000 -0.01649 -0.01646 -0.25948 D99 -1.95202 0.00048 0.00000 -0.01533 -0.01542 -1.96744 D100 2.35120 -0.00151 0.00000 -0.02440 -0.02434 2.32686 D101 0.21982 -0.00213 0.00000 -0.03073 -0.03070 0.18912 D102 2.55982 -0.00079 0.00000 0.02873 0.02864 2.58847 D103 0.47063 -0.00000 0.00000 0.03077 0.03074 0.50137 D104 -1.62761 0.00144 0.00000 0.05066 0.05074 -1.57687 D105 -1.62324 -0.00059 0.00000 0.03910 0.03897 -1.58427 D106 2.57075 0.00019 0.00000 0.04115 0.04106 2.61182 D107 0.47251 0.00164 0.00000 0.06104 0.06106 0.53358 D108 0.54699 0.00033 0.00000 0.04274 0.04279 0.58979 D109 -1.54220 0.00111 0.00000 0.04479 0.04489 -1.49731 D110 2.64275 0.00256 0.00000 0.06468 0.06489 2.70763 D111 2.71314 0.00450 0.00000 0.11593 0.11587 2.82901 D112 0.68541 0.00565 0.00000 0.11107 0.11097 0.79638 D113 -1.42998 0.00189 0.00000 0.09074 0.09090 -1.33908 D114 -1.91380 0.00143 0.00000 0.01491 0.01498 -1.89882 D115 1.09348 0.00340 0.00000 0.05846 0.05855 1.15203 D116 0.15018 0.00208 0.00000 0.01440 0.01431 0.16448 D117 -3.12573 0.00404 0.00000 0.05794 0.05788 -3.06785 D118 2.27793 -0.00206 0.00000 -0.01346 -0.01348 2.26445 D119 -0.99797 -0.00009 0.00000 0.03008 0.03010 -0.96788 D120 -0.60068 -0.00039 0.00000 -0.02625 -0.02622 -0.62690 D121 -2.75108 -0.00352 0.00000 -0.03715 -0.03706 -2.78814 D122 1.44698 0.00023 0.00000 -0.02332 -0.02334 1.42364 D123 3.13443 0.00091 0.00000 0.01012 0.01011 -3.13865 D124 0.03467 -0.00029 0.00000 -0.00727 -0.00727 0.02740 D125 0.97081 0.00038 0.00000 0.00856 0.00855 0.97937 D126 -2.12895 -0.00082 0.00000 -0.00883 -0.00883 -2.13777 D127 -1.08933 0.00051 0.00000 0.00901 0.00902 -1.08032 D128 2.09409 -0.00069 0.00000 -0.00837 -0.00836 2.08573 D129 2.76296 0.00042 0.00000 0.02620 0.02620 2.78917 D130 -1.45344 0.00013 0.00000 0.02310 0.02310 -1.43034 D131 -1.37618 0.00080 0.00000 0.02918 0.02917 -1.34701 D132 0.69060 0.00050 0.00000 0.02607 0.02607 0.71667 D133 0.67724 0.00073 0.00000 0.02995 0.02995 0.70719 D134 2.74402 0.00044 0.00000 0.02685 0.02685 2.77087 D135 -3.10597 -0.00092 0.00000 -0.01347 -0.01348 -3.11945 D136 -0.00560 0.00025 0.00000 0.00359 0.00360 -0.00200 Item Value Threshold Converged? Maximum Force 0.006753 0.002500 NO RMS Force 0.001633 0.001667 YES Maximum Displacement 0.488458 0.010000 NO RMS Displacement 0.133936 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.204310 0.000000 3 C 6.474829 4.363523 0.000000 4 C 3.334163 9.655817 6.232227 0.000000 5 C 2.871817 8.693103 5.487062 1.528527 0.000000 6 C 2.860616 7.813988 4.806599 4.320195 2.945129 7 C 8.567601 2.677708 2.129034 8.113427 7.363326 8 C 9.980825 2.316245 3.530756 9.457148 8.733026 9 C 8.086134 2.214242 2.210322 7.638872 6.704953 10 C 4.216932 6.549557 4.178723 4.721076 3.245913 11 C 5.476506 6.075928 4.611256 6.287284 4.797915 12 C 6.448907 4.535821 3.618111 6.875212 5.505370 13 C 6.031986 4.298074 2.580530 5.832222 4.625807 14 C 4.840338 9.759851 6.782964 1.545142 2.514840 15 C 5.685480 10.953609 7.838610 2.504613 3.861149 16 N 10.756137 3.536500 4.308735 10.231199 9.638475 17 N 5.552480 8.543768 5.899578 2.473016 2.890344 18 N 10.704340 1.336075 4.437257 10.134553 9.300982 19 N 8.951410 1.343658 3.518824 8.467724 7.431271 20 N 7.665124 4.036956 1.310025 7.328481 6.708007 21 N 6.705869 3.551271 1.389209 6.384420 5.410180 22 O 6.235052 6.569527 5.776463 6.821438 5.305576 23 O 7.710730 4.069703 4.558474 7.925233 6.546582 24 O 6.966219 11.306123 8.569899 3.706973 4.889495 25 O 5.516464 11.630210 8.191585 2.771307 4.288191 26 O 4.622814 5.646476 2.830044 4.595036 3.353521 27 S 1.828946 8.447463 4.785888 2.784708 1.845428 28 H 1.092396 10.352362 6.573364 4.357172 3.825045 29 H 1.092180 10.637050 7.176213 3.544010 2.964451 30 H 1.092180 10.781571 6.870016 3.040201 3.112142 31 H 11.006531 1.086602 5.396011 10.438550 9.423923 32 H 5.542531 5.422692 1.079493 5.456770 4.793640 33 H 3.456172 9.493748 5.785852 1.097476 2.176186 34 H 3.109515 10.672510 7.167510 1.093043 2.186223 35 H 2.976986 9.215236 6.295818 2.206654 1.094748 36 H 3.797696 7.746812 4.815266 2.155496 1.095205 37 H 2.795574 8.682328 5.884067 4.548144 3.183709 38 H 3.142275 7.818729 4.689067 5.103007 3.857174 39 H 4.474039 6.919239 4.887131 4.459229 2.961394 40 H 5.401797 6.666615 5.011010 6.775506 5.305781 41 H 6.590686 4.572040 3.405977 7.357186 6.040989 42 H 6.564837 4.213012 3.299701 5.895623 4.727433 43 H 5.135799 10.147096 7.455739 2.174109 2.767905 44 H 11.752829 3.831684 5.293402 11.186934 10.590477 45 H 10.438148 4.362027 4.143620 9.969954 9.476036 46 H 6.440721 8.726694 6.535391 3.341405 3.686536 47 H 5.897267 8.452779 5.649753 2.873202 3.476451 48 H 6.374958 7.362399 6.538960 7.323505 5.797470 49 H 8.268443 3.103470 4.272909 8.227362 6.941136 50 H 7.549144 12.107169 9.277804 4.392998 5.695713 6 7 8 9 10 6 C 0.000000 7 C 6.649951 0.000000 8 C 8.014082 1.415051 0.000000 9 C 5.875320 1.393729 2.375510 0.000000 10 C 1.529668 5.741141 7.044663 4.757125 0.000000 11 C 2.618603 5.756753 6.905991 4.635287 1.570888 12 C 3.676878 4.351797 5.407107 3.180467 2.456434 13 C 3.588940 3.600610 4.827119 2.483548 2.307395 14 C 5.442418 8.426830 9.678634 7.915829 5.486537 15 C 6.770870 9.462637 10.673064 9.105907 6.944690 16 N 8.998910 2.423901 1.344876 3.637860 8.154581 17 N 5.492511 7.320954 8.496251 6.814795 5.172495 18 N 8.502127 2.377077 1.350268 2.660883 7.365050 19 N 6.514469 2.452524 2.827090 1.341077 5.217057 20 N 6.093289 1.384738 2.571402 2.290553 5.458777 21 N 4.567139 2.206226 3.523369 1.381126 3.550642 22 O 3.513196 6.715338 7.762103 5.455455 2.442046 23 O 4.896825 4.725276 5.503123 3.418437 3.560082 24 O 7.817293 9.996638 11.115300 9.622696 7.799979 25 O 7.051876 9.926114 11.163281 9.680716 7.448302 26 O 2.382037 4.489942 5.844549 3.645815 1.427237 27 S 1.865352 6.845605 8.259894 6.324964 2.808517 28 H 3.016713 8.656906 10.052014 8.238962 4.505889 29 H 3.019237 9.214272 10.623943 8.595703 4.317060 30 H 3.824106 8.987485 10.395909 8.619207 5.071646 31 H 8.506103 3.763872 3.276762 3.204396 7.167355 32 H 4.211987 3.182081 4.562396 3.237208 3.895501 33 H 4.558948 7.702770 9.037336 7.409313 5.009384 34 H 4.719984 9.110497 10.472446 8.634124 5.362890 35 H 2.988056 8.114682 9.472371 7.323332 3.331276 36 H 3.120446 6.542044 7.873467 5.827828 2.898360 37 H 1.092976 7.683010 9.030114 6.834294 2.190297 38 H 1.094608 6.525190 7.865756 5.874387 2.190961 39 H 2.168216 6.339903 7.604754 5.263084 1.097392 40 H 2.648082 6.216149 7.353494 5.224141 2.211293 41 H 3.927577 4.110747 5.138438 3.183686 3.044973 42 H 4.190996 3.981213 5.070224 2.741590 2.753850 43 H 5.620661 9.049366 10.292311 8.397444 5.609432 44 H 9.939325 3.325861 2.036234 4.411686 9.045042 45 H 8.902087 2.649201 2.052707 4.014123 8.205004 46 H 6.232524 7.754114 8.841729 7.184885 5.755441 47 H 5.937733 7.021106 8.155800 6.702117 5.648103 48 H 3.767677 7.519564 8.556251 6.292309 3.034520 49 H 5.534723 4.047652 4.683147 2.730729 4.163464 50 H 8.620410 10.703763 11.801462 10.412937 8.680901 11 12 13 14 15 11 C 0.000000 12 C 1.570299 0.000000 13 C 2.452594 1.549311 0.000000 14 C 6.997874 7.453365 6.275560 0.000000 15 C 8.479329 8.893320 7.656189 1.537832 0.000000 16 N 8.091183 6.625375 6.012061 10.467817 11.335434 17 N 6.588499 6.765895 5.441072 1.462403 2.520959 18 N 7.017493 5.460897 5.083091 10.262641 11.342721 19 N 4.792631 3.280322 2.979265 8.631757 9.894963 20 N 5.750024 4.573841 3.664070 7.790557 8.730513 21 N 3.721747 2.525974 1.445724 6.805921 8.033138 22 O 1.401978 2.465525 3.338378 7.347977 8.875979 23 O 2.448922 1.391981 2.459651 8.322866 9.792303 24 O 9.277262 9.606757 8.316418 2.378318 1.352451 25 O 9.014481 9.463672 8.255069 2.443942 1.209238 26 O 2.424295 2.374543 1.424255 5.263973 6.638075 27 S 4.247215 4.956094 4.310631 4.129352 5.255529 28 H 5.558809 6.518672 6.278726 5.879154 6.701942 29 H 5.509253 6.671683 6.367500 4.915172 5.822167 30 H 6.424740 7.288549 6.702112 4.558790 5.132833 31 H 6.545693 5.053911 5.002882 10.475862 11.705487 32 H 4.605001 3.948385 2.904283 6.174900 7.178268 33 H 6.570310 6.985277 5.852352 2.153676 2.714737 34 H 6.902491 7.652945 6.732307 2.167686 2.687315 35 H 4.759088 5.714835 5.059315 2.984259 4.330554 36 H 4.410353 4.883262 3.833425 2.610163 4.076854 37 H 3.034169 4.370857 4.457669 5.662711 6.982482 38 H 2.812288 3.708355 3.834184 6.323987 7.575362 39 H 2.145969 3.076195 2.797788 5.001707 6.518909 40 H 1.096486 2.188258 3.251604 7.662697 9.100963 41 H 2.181203 1.102214 2.159868 8.077162 9.458133 42 H 2.929074 2.164935 1.098683 6.077340 7.483751 43 H 7.050184 7.646870 6.589690 1.097497 2.128064 44 H 8.898944 7.392038 6.854964 11.369653 12.227101 45 H 8.274793 6.893356 6.195849 10.277072 11.059570 46 H 7.073960 7.213774 5.902317 2.052790 2.878954 47 H 7.057513 7.066020 5.640200 2.063977 2.634242 48 H 1.953697 3.183502 4.205379 7.941645 9.456405 49 H 3.276489 1.931602 2.519697 8.527094 9.949308 50 H 10.179406 10.498366 9.186842 3.225324 1.891262 16 17 18 19 20 16 N 0.000000 17 N 9.298538 0.000000 18 N 2.317801 9.026349 0.000000 19 N 4.170615 7.486147 2.410548 0.000000 20 N 3.098676 6.815908 3.724393 3.587945 0.000000 21 N 4.629960 5.841895 4.022731 2.437298 2.256628 22 O 9.022790 6.956456 7.671336 5.317411 6.883029 23 O 6.801653 7.524958 5.210453 2.942155 5.304444 24 O 11.775653 2.887488 11.703955 10.314356 9.384916 25 O 11.738817 3.495303 11.938995 10.575378 9.055104 26 O 6.896329 4.677949 6.305749 4.357666 4.121070 27 S 9.088895 4.383342 8.952154 7.200980 6.020216 28 H 10.781752 6.504149 10.807805 9.129822 7.715889 29 H 11.483678 5.739496 11.247495 9.340624 8.419313 30 H 11.086969 5.425588 11.199192 9.562796 7.991714 31 H 4.373294 9.243952 2.056393 2.065643 5.122134 32 H 5.223437 5.471120 5.513414 4.502325 2.125817 33 H 9.695944 2.744117 9.834929 8.370655 6.786272 34 H 11.233966 3.409183 11.164228 9.461056 8.279900 35 H 10.452777 3.533087 9.937148 7.912262 7.557678 36 H 8.823717 2.392103 8.378369 6.502592 6.012606 37 H 10.049266 5.912230 9.448868 7.363306 7.174389 38 H 8.778531 6.348947 8.417585 6.580993 5.899488 39 H 8.762222 4.705107 7.825880 5.577217 6.152940 40 H 8.467145 7.379762 7.527384 5.451229 6.109292 41 H 6.253390 7.428674 5.314807 3.465520 4.236960 42 H 6.314058 5.112044 5.137037 2.904060 4.255648 43 H 11.168314 2.069981 10.765930 8.980754 8.521335 44 H 1.008719 10.160067 2.501242 4.716127 4.103164 45 H 1.007597 9.175087 3.239439 4.792634 2.842193 46 H 9.674272 1.017149 9.259367 7.717299 7.395294 47 H 8.838254 1.018970 8.789501 7.485505 6.429804 48 H 9.799265 7.684319 8.460025 6.145877 7.649503 49 H 6.003725 7.590479 4.284522 2.020950 4.826773 50 H 12.388031 3.780245 12.440588 11.149370 10.036129 21 22 23 24 25 21 N 0.000000 22 O 4.714957 0.000000 23 O 3.278594 2.625609 0.000000 24 O 8.673029 9.554611 10.373400 0.000000 25 O 8.553877 9.527706 10.471332 2.264590 0.000000 26 O 2.327017 3.466465 3.569250 7.454907 7.132783 27 S 4.945230 5.138678 6.224680 6.424766 5.367950 28 H 6.879335 6.428176 7.823095 7.999526 6.463934 29 H 7.226945 6.040874 7.835257 7.035833 5.753680 30 H 7.244787 7.198597 8.563727 6.463624 4.768054 31 H 4.470432 6.843713 4.303607 11.994683 12.443605 32 H 2.156018 5.845756 5.092449 8.030207 7.419692 33 H 6.167023 7.289103 8.113449 3.964124 2.692205 34 H 7.344955 7.387929 8.728830 3.950610 2.647191 35 H 6.049568 5.023618 6.660259 5.275044 4.806562 36 H 4.603240 4.899983 5.831099 4.907893 4.702408 37 H 5.561116 3.566109 5.446705 8.024605 7.261007 38 H 4.605497 3.927258 5.006631 8.676581 7.746340 39 H 4.139584 2.378102 3.878152 7.263820 7.152272 40 H 4.314016 2.073544 3.087964 9.997298 9.524465 41 H 2.602588 3.283389 2.073320 10.253129 9.921683 42 H 2.071981 3.385535 2.535532 7.986518 8.221454 43 H 7.303411 7.196830 8.415041 2.619457 3.097646 44 H 5.516704 9.766141 7.429334 12.611567 12.655890 45 H 4.760347 9.311441 7.255745 11.556894 11.368220 46 H 6.339247 7.279676 7.816249 2.773609 4.008792 47 H 5.788540 7.567603 7.868224 2.977351 3.425685 48 H 5.545445 0.968081 3.321671 10.182501 10.058293 49 H 2.953892 3.540438 0.981908 10.462230 10.650963 50 H 9.472641 10.495405 11.295259 0.976566 2.326178 26 27 28 29 30 26 O 0.000000 27 S 2.886773 0.000000 28 H 4.924972 2.398772 0.000000 29 H 4.997144 2.437327 1.800173 0.000000 30 H 5.279094 2.394354 1.781364 1.798104 0.000000 31 H 6.404271 9.261847 11.169165 11.367683 11.627459 32 H 2.592279 3.923405 5.630381 6.318651 5.876741 33 H 4.621494 2.807126 4.337626 3.968030 2.998544 34 H 5.430426 3.194277 4.164023 3.164745 2.623513 35 H 3.849595 2.409614 3.945144 2.660129 3.376656 36 H 2.733379 2.364799 4.642643 3.950859 4.092783 37 H 3.335068 2.425677 2.986059 2.562542 3.842206 38 H 2.770434 2.380624 2.912721 3.493972 4.106375 39 H 2.084252 3.158953 4.966483 4.367998 5.272158 40 H 3.078907 4.423160 5.274819 5.458293 6.411645 41 H 2.820756 5.177454 6.491694 6.932579 7.426596 42 H 2.085843 4.830320 6.953027 6.789605 7.195709 43 H 5.621976 4.560444 6.212582 4.973972 4.967710 44 H 7.815700 10.076336 11.776047 12.467403 12.091966 45 H 6.898670 8.836229 10.431318 11.234212 10.698382 46 H 5.312166 5.285834 7.416017 6.525923 6.342478 47 H 4.927377 4.680615 6.782601 6.246825 5.666329 48 H 4.212974 5.520532 6.476828 6.083405 7.396173 49 H 3.853322 6.671515 8.407142 8.472892 9.052174 50 H 8.303036 7.132666 8.559591 7.653470 6.936326 31 32 33 34 35 31 H 0.000000 32 H 6.438689 0.000000 33 H 10.352430 4.935081 0.000000 34 H 11.449987 6.330841 1.758960 0.000000 35 H 9.863902 5.660935 3.087077 2.470084 0.000000 36 H 8.458031 4.280716 2.613308 3.066694 1.807119 37 H 9.303132 5.300852 4.979120 4.744252 2.849060 38 H 8.547688 4.072093 5.163680 5.467335 4.006461 39 H 7.450062 4.648700 4.956503 5.092756 2.819868 40 H 7.153380 4.914334 7.003433 7.286326 5.243173 41 H 5.173780 3.737989 7.337965 8.105982 6.333131 42 H 4.783437 3.697846 6.034577 6.838578 5.085244 43 H 10.781092 6.904400 3.063022 2.502871 2.827182 44 H 4.474931 6.225859 10.663593 12.201166 11.389099 45 H 5.274564 4.917197 9.345001 10.941806 10.350320 46 H 9.342265 6.231257 3.720213 4.170025 4.141379 47 H 9.217975 5.214090 2.747221 3.824132 4.292261 48 H 7.598694 6.546223 7.830433 7.777852 5.393407 49 H 3.338512 4.982890 8.336165 9.105940 7.169431 50 H 12.818613 8.705473 4.522248 4.503283 6.100491 36 37 38 39 40 36 H 0.000000 37 H 3.563543 0.000000 38 H 4.037889 1.787093 0.000000 39 H 2.537571 2.437226 3.083079 0.000000 40 H 5.096379 2.968888 2.460881 2.960706 0.000000 41 H 5.510873 4.700093 3.644476 3.887693 2.285924 42 H 3.792582 4.926557 4.645291 2.818231 3.913578 43 H 2.903310 5.659669 6.598845 4.943372 7.746783 44 H 9.748717 10.977547 9.719044 9.626599 9.279279 45 H 8.731329 9.978303 8.633031 8.866269 8.593986 46 H 3.119010 6.591378 7.140850 5.153597 7.945527 47 H 2.983623 6.484318 6.679014 5.339967 7.817065 48 H 5.542688 3.593679 4.079892 3.015257 2.142132 49 H 6.127170 6.188893 5.634673 4.476687 3.934125 50 H 5.783435 8.827500 9.439833 8.184579 10.869470 41 42 43 44 45 41 H 0.000000 42 H 3.028339 0.000000 43 H 8.368828 6.286375 0.000000 44 H 7.028404 7.089375 12.052898 0.000000 45 H 6.455950 6.601058 11.050056 1.746357 0.000000 46 H 7.966744 5.397357 2.251501 10.481841 9.626610 47 H 7.629066 5.389048 2.915708 9.696108 8.643151 48 H 3.809336 4.339486 7.735426 10.537306 10.074184 49 H 2.428590 2.478752 8.688009 6.579535 6.535929 50 H 11.106891 8.890396 3.508040 13.217124 12.119151 46 47 48 49 50 46 H 0.000000 47 H 1.632600 0.000000 48 H 8.029254 8.331201 0.000000 49 H 7.840655 7.837620 4.286131 0.000000 50 H 3.697003 3.713394 11.113590 11.367886 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.754698 2.176881 2.292502 2 6 0 -5.267444 -0.931381 -1.322411 3 6 0 -1.857242 -0.926787 1.399873 4 6 0 4.245657 -0.410168 0.247318 5 6 0 3.189063 0.647386 -0.071400 6 6 0 1.293560 2.671320 0.920842 7 6 0 -3.755065 -1.654091 0.765775 8 6 0 -5.026324 -2.244155 0.570596 9 6 0 -3.374232 -0.718080 -0.194086 10 6 0 0.358725 2.230667 -0.206895 11 6 0 -0.870874 3.173681 -0.464778 12 6 0 -2.085926 2.179221 -0.441633 13 6 0 -1.416468 0.782607 -0.482367 14 6 0 4.479536 -1.306031 -0.989692 15 6 0 5.575819 -2.331146 -0.654682 16 7 0 -5.539462 -3.164288 1.406501 17 7 0 3.220739 -1.896970 -1.442289 18 7 0 -5.756217 -1.863917 -0.499871 19 7 0 -4.088540 -0.291280 -1.245796 20 7 0 -2.795781 -1.767684 1.757929 21 7 0 -2.136902 -0.259693 0.213839 22 8 0 -0.741354 3.814877 -1.704791 23 8 0 -2.950124 2.408966 -1.508400 24 8 0 5.814792 -3.135478 -1.715373 25 8 0 6.134275 -2.431493 0.413172 26 8 0 -0.144927 0.940935 0.139419 27 16 0 2.394007 1.270082 1.473185 28 1 0 3.331074 2.712530 3.145117 29 1 0 4.230334 2.868207 1.593435 30 1 0 4.471088 1.435349 2.652743 31 1 0 -5.910947 -0.647509 -2.150678 32 1 0 -0.933008 -0.758213 1.931550 33 1 0 3.918045 -1.053273 1.074082 34 1 0 5.194149 0.039207 0.552555 35 1 0 3.587916 1.515868 -0.605375 36 1 0 2.367107 0.183640 -0.627099 37 1 0 1.944864 3.495459 0.618856 38 1 0 0.745086 2.950535 1.826039 39 1 0 0.905851 2.189360 -1.157272 40 1 0 -0.984916 3.895346 0.352825 41 1 0 -2.595181 2.282596 0.530399 42 1 0 -1.303744 0.480816 -1.532758 43 1 0 4.864868 -0.696447 -1.816992 44 1 0 -6.446431 -3.557747 1.206223 45 1 0 -5.041051 -3.443315 2.236551 46 1 0 3.297718 -2.200280 -2.410105 47 1 0 2.982172 -2.723475 -0.896144 48 1 0 -0.608493 4.764094 -1.568714 49 1 0 -3.509254 1.609062 -1.616429 50 1 0 6.499577 -3.778309 -1.447942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2276716 0.0841651 0.0708392 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2732.5355433082 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.00441826 A.U. after 13 cycles Convg = 0.4306D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003503332 RMS 0.000719165 Step number 9 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.67D-01 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00222 0.00237 0.00266 0.00294 0.00323 Eigenvalues --- 0.00347 0.00454 0.00527 0.00745 0.00923 Eigenvalues --- 0.01274 0.01389 0.01664 0.01956 0.02097 Eigenvalues --- 0.02178 0.02215 0.02224 0.02283 0.02322 Eigenvalues --- 0.02363 0.02382 0.02538 0.02834 0.02896 Eigenvalues --- 0.03026 0.03157 0.03688 0.03820 0.04003 Eigenvalues --- 0.04087 0.04200 0.04237 0.04307 0.04492 Eigenvalues --- 0.04542 0.04806 0.05063 0.05139 0.05232 Eigenvalues --- 0.05249 0.05342 0.05493 0.05621 0.05879 Eigenvalues --- 0.06102 0.06428 0.06593 0.07265 0.07739 Eigenvalues --- 0.07777 0.07834 0.08641 0.09133 0.09240 Eigenvalues --- 0.10542 0.11835 0.12565 0.12732 0.13488 Eigenvalues --- 0.13969 0.14047 0.15404 0.15929 0.15989 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.16008 0.16014 0.16056 0.16239 0.16847 Eigenvalues --- 0.17444 0.17709 0.19102 0.19275 0.19836 Eigenvalues --- 0.21703 0.22205 0.23003 0.23187 0.23698 Eigenvalues --- 0.23971 0.24855 0.24990 0.24997 0.25044 Eigenvalues --- 0.25461 0.25605 0.25799 0.26060 0.26730 Eigenvalues --- 0.26905 0.27508 0.28062 0.28293 0.28777 Eigenvalues --- 0.30622 0.33895 0.34281 0.34315 0.34322 Eigenvalues --- 0.34361 0.34376 0.34482 0.34622 0.34635 Eigenvalues --- 0.34664 0.34828 0.34860 0.34868 0.34908 Eigenvalues --- 0.35178 0.36408 0.38504 0.38743 0.39828 Eigenvalues --- 0.40405 0.40778 0.41381 0.43128 0.44002 Eigenvalues --- 0.44023 0.44080 0.44591 0.49314 0.50160 Eigenvalues --- 0.50931 0.50990 0.51191 0.51684 0.52872 Eigenvalues --- 0.53767 0.55448 0.56161 0.61235 0.63037 Eigenvalues --- 0.64798 0.72328 0.85436 0.978331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.09892 -0.18848 0.08957 Cosine: 0.996 > 0.840 Length: 0.950 GDIIS step was calculated using 3 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.23586290 RMS(Int)= 0.01437995 Iteration 2 RMS(Cart)= 0.01903092 RMS(Int)= 0.00080028 Iteration 3 RMS(Cart)= 0.00079273 RMS(Int)= 0.00022125 Iteration 4 RMS(Cart)= 0.00000164 RMS(Int)= 0.00022125 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022125 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.45621 -0.00139 -0.00197 -0.00590 -0.00786 3.44834 R2 2.06433 0.00002 -0.00003 -0.00041 -0.00045 2.06388 R3 2.06392 0.00020 0.00025 0.00100 0.00125 2.06517 R4 2.06392 -0.00018 -0.00011 -0.00060 -0.00071 2.06321 R5 2.52482 -0.00039 0.00003 -0.00290 -0.00290 2.52192 R6 2.53914 -0.00027 -0.00022 0.00011 -0.00013 2.53901 R7 2.05338 0.00029 -0.00019 -0.00166 -0.00185 2.05153 R8 2.47559 -0.00050 -0.00020 0.00101 0.00075 2.47634 R9 2.62522 -0.00032 -0.00006 -0.00364 -0.00372 2.62151 R10 2.03995 0.00029 -0.00006 -0.00119 -0.00125 2.03870 R11 2.88850 0.00074 0.00104 0.00309 0.00413 2.89263 R12 2.91990 -0.00044 -0.00076 0.00084 0.00008 2.91997 R13 2.07393 -0.00021 -0.00017 -0.00025 -0.00041 2.07351 R14 2.06555 0.00002 0.00008 -0.00029 -0.00021 2.06534 R15 3.48735 -0.00133 -0.00215 -0.00296 -0.00511 3.48225 R16 2.06877 -0.00021 0.00007 -0.00147 -0.00140 2.06738 R17 2.06964 -0.00014 -0.00027 0.00030 0.00004 2.06967 R18 2.89065 -0.00350 -0.00113 -0.01316 -0.01428 2.87637 R19 3.52500 -0.00313 -0.00321 -0.00639 -0.00960 3.51540 R20 2.06543 0.00066 0.00051 0.00217 0.00268 2.06811 R21 2.06851 -0.00017 -0.00022 -0.00152 -0.00174 2.06677 R22 2.67406 -0.00004 0.00010 0.00025 0.00037 2.67443 R23 2.63377 -0.00002 0.00031 0.00056 0.00094 2.63471 R24 2.61678 -0.00011 -0.00029 -0.00261 -0.00293 2.61384 R25 2.54145 0.00073 0.00027 -0.00075 -0.00047 2.54097 R26 2.55164 -0.00042 -0.00030 0.00000 -0.00031 2.55133 R27 2.53427 0.00084 0.00005 0.00509 0.00515 2.53942 R28 2.60995 -0.00087 0.00036 -0.00487 -0.00445 2.60550 R29 2.96855 -0.00196 -0.00142 -0.01099 -0.01240 2.95615 R30 2.69709 -0.00146 -0.00080 -0.00041 -0.00087 2.69621 R31 2.07377 0.00037 0.00027 -0.00057 -0.00030 2.07347 R32 2.96744 -0.00146 -0.00139 -0.00022 -0.00198 2.96546 R33 2.64935 0.00091 0.00085 0.00370 0.00455 2.65390 R34 2.07206 0.00012 0.00024 -0.00184 -0.00160 2.07046 R35 2.92777 -0.00207 0.00131 -0.00197 -0.00091 2.92687 R36 2.63046 -0.00102 0.00018 -0.00572 -0.00553 2.62493 R37 2.08288 0.00038 -0.00007 0.00161 0.00154 2.08443 R38 2.73202 0.00031 0.00002 0.01008 0.01010 2.74213 R39 2.69145 -0.00025 0.00041 -0.00787 -0.00715 2.68430 R40 2.07621 0.00031 0.00009 0.00234 0.00243 2.07864 R41 2.90608 -0.00099 -0.00136 -0.00491 -0.00626 2.89982 R42 2.76354 0.00033 0.00084 -0.00060 0.00024 2.76379 R43 2.07397 0.00006 0.00005 -0.00012 -0.00007 2.07390 R44 2.55576 -0.00350 -0.00187 -0.00412 -0.00598 2.54978 R45 2.28513 0.00023 0.00041 0.00061 0.00102 2.28615 R46 1.90620 0.00073 -0.00003 -0.00043 -0.00046 1.90574 R47 1.90408 0.00079 -0.00001 -0.00037 -0.00038 1.90370 R48 1.92213 -0.00002 0.00005 -0.00106 -0.00101 1.92113 R49 1.92557 0.00010 0.00016 -0.00098 -0.00082 1.92475 R50 1.82941 -0.00087 -0.00004 -0.00351 -0.00355 1.82586 R51 1.85554 0.00292 0.00001 0.01487 0.01488 1.87042 R52 1.84544 0.00028 -0.00039 -0.00275 -0.00314 1.84230 A1 1.87994 -0.00010 -0.00118 -0.00374 -0.00492 1.87502 A2 1.92954 0.00066 0.00200 0.00787 0.00988 1.93942 A3 1.87457 0.00001 -0.00060 -0.00390 -0.00450 1.87007 A4 1.93700 -0.00036 -0.00052 -0.00252 -0.00302 1.93398 A5 1.90694 0.00001 0.00045 0.00272 0.00315 1.91009 A6 1.93395 -0.00021 -0.00019 -0.00057 -0.00075 1.93320 A7 2.23746 0.00034 -0.00035 -0.00325 -0.00367 2.23379 A8 2.02080 -0.00010 0.00005 0.00266 0.00271 2.02351 A9 2.02485 -0.00024 0.00031 0.00073 0.00104 2.02588 A10 1.97943 -0.00004 0.00014 -0.00003 0.00009 1.97952 A11 2.18831 0.00011 -0.00029 -0.00129 -0.00162 2.18669 A12 2.11514 -0.00009 0.00028 0.00103 0.00128 2.11642 A13 1.91649 0.00014 0.00009 0.00262 0.00269 1.91917 A14 1.93495 0.00007 0.00025 0.00633 0.00656 1.94152 A15 1.95370 -0.00023 -0.00061 -0.00611 -0.00672 1.94698 A16 1.88445 0.00013 0.00104 0.00119 0.00220 1.88665 A17 1.90772 -0.00014 -0.00064 -0.00410 -0.00475 1.90297 A18 1.86458 0.00003 -0.00008 0.00011 0.00005 1.86464 A19 1.93558 -0.00079 -0.00037 -0.00655 -0.00690 1.92867 A20 1.98094 -0.00026 -0.00146 -0.00282 -0.00426 1.97668 A21 1.90882 0.00020 0.00112 0.00179 0.00294 1.91175 A22 1.87289 0.00091 0.00266 0.01047 0.01312 1.88601 A23 1.81751 0.00080 0.00084 0.00231 0.00316 1.82067 A24 1.94106 -0.00078 -0.00265 -0.00478 -0.00745 1.93361 A25 1.94168 -0.00130 0.00063 -0.00793 -0.00731 1.93437 A26 1.95810 -0.00068 -0.00119 -0.00830 -0.00949 1.94861 A27 1.95728 0.00003 -0.00190 0.00106 -0.00091 1.95637 A28 1.87202 0.00165 0.00309 0.01720 0.02030 1.89232 A29 1.81558 0.00016 -0.00025 -0.00745 -0.00773 1.80786 A30 1.91212 0.00029 -0.00007 0.00643 0.00635 1.91847 A31 2.01588 -0.00009 0.00033 0.00182 0.00213 2.01801 A32 2.32812 0.00021 -0.00020 0.00061 0.00031 2.32843 A33 1.93826 -0.00012 -0.00000 -0.00199 -0.00196 1.93630 A34 2.14402 -0.00021 -0.00031 -0.00022 -0.00054 2.14348 A35 2.06866 0.00010 0.00017 0.00078 0.00094 2.06960 A36 2.07050 0.00010 0.00015 -0.00055 -0.00041 2.07009 A37 2.22470 -0.00007 -0.00086 -0.00590 -0.00708 2.21762 A38 1.83826 -0.00006 -0.00010 0.00170 0.00148 1.83974 A39 2.21828 0.00016 0.00139 0.00624 0.00725 2.22553 A40 2.01137 -0.00111 -0.00137 -0.00411 -0.00512 2.00625 A41 1.87244 -0.00052 0.00106 0.00348 0.00488 1.87732 A42 1.92264 0.00041 0.00027 -0.00244 -0.00228 1.92036 A43 1.88188 0.00127 0.00010 0.00773 0.00723 1.88911 A44 1.84489 0.00030 0.00106 0.00422 0.00526 1.85015 A45 1.93057 -0.00033 -0.00123 -0.00934 -0.01055 1.92002 A46 1.79576 -0.00048 -0.00014 -0.00263 -0.00393 1.79183 A47 1.92563 -0.00099 0.00024 -0.02779 -0.02725 1.89839 A48 1.93275 0.00062 -0.00016 0.00500 0.00532 1.93807 A49 1.95428 0.00089 0.00076 0.02814 0.02936 1.98365 A50 1.90217 0.00007 0.00016 -0.00491 -0.00459 1.89758 A51 1.94777 -0.00010 -0.00080 0.00220 0.00096 1.94874 A52 1.80919 -0.00018 -0.00099 -0.01730 -0.01991 1.78928 A53 1.94397 -0.00027 -0.00047 0.00432 0.00452 1.94849 A54 1.88715 0.00022 -0.00137 -0.01098 -0.01206 1.87510 A55 1.97893 -0.00027 0.00364 0.01836 0.02274 2.00167 A56 1.88323 -0.00009 0.00098 0.00072 0.00153 1.88476 A57 1.95360 0.00056 -0.00181 0.00232 0.00007 1.95368 A58 2.00635 -0.00162 0.00256 -0.00340 -0.00050 2.00585 A59 1.84843 0.00073 -0.00179 -0.00427 -0.00704 1.84139 A60 1.89345 -0.00036 0.00227 0.00640 0.00869 1.90214 A61 1.89104 0.00021 -0.00110 -0.00336 -0.00407 1.88697 A62 1.88966 0.00092 0.00004 0.01177 0.01153 1.90119 A63 1.93512 0.00012 -0.00211 -0.00809 -0.00992 1.92520 A64 1.89651 0.00009 0.00102 -0.00090 0.00012 1.89664 A65 1.93025 0.00007 -0.00043 0.00307 0.00264 1.93289 A66 1.91197 -0.00019 -0.00052 -0.00359 -0.00411 1.90786 A67 1.99509 -0.00015 -0.00070 -0.00020 -0.00090 1.99419 A68 1.85894 0.00016 0.00083 -0.00023 0.00060 1.85954 A69 1.86854 0.00001 -0.00020 0.00153 0.00134 1.86988 A70 1.93002 0.00043 0.00105 0.00413 0.00515 1.93517 A71 2.18574 -0.00052 -0.00088 -0.00214 -0.00304 2.18270 A72 2.16714 0.00010 -0.00011 -0.00176 -0.00190 2.16524 A73 2.07890 0.00005 0.00018 0.00048 0.00063 2.07953 A74 2.10919 -0.00008 -0.00015 -0.00045 -0.00062 2.10857 A75 2.09474 0.00002 -0.00002 -0.00041 -0.00045 2.09429 A76 1.92819 -0.00001 -0.00056 0.00014 -0.00042 1.92776 A77 1.94273 -0.00041 -0.00124 0.00216 0.00092 1.94365 A78 1.86067 0.00004 -0.00034 -0.00049 -0.00082 1.85984 A79 2.07930 0.00006 0.00004 0.00184 0.00182 2.08111 A80 1.93953 -0.00034 0.00097 0.00565 0.00661 1.94614 A81 1.82123 -0.00003 0.00018 0.00013 0.00029 1.82152 A82 1.84745 0.00023 -0.00002 0.00003 -0.00001 1.84744 A83 2.28765 0.00060 -0.00219 0.00631 0.00392 2.29157 A84 2.14538 -0.00082 0.00289 -0.00508 -0.00240 2.14298 A85 1.91430 0.00060 0.00006 0.00824 0.00830 1.92260 A86 1.87904 -0.00052 -0.00074 -0.01502 -0.01575 1.86329 A87 1.87613 -0.00026 0.00072 -0.00010 0.00062 1.87675 A88 1.88554 -0.00182 -0.00212 -0.01311 -0.01612 1.86942 A89 1.79437 0.00095 -0.00017 0.00411 0.00392 1.79830 A90 1.77124 -0.00026 -0.00059 -0.00205 -0.00262 1.76862 A91 1.83361 -0.00181 -0.00190 -0.01026 -0.01216 1.82145 D1 2.99071 -0.00086 0.00052 -0.00354 -0.00303 2.98768 D2 1.09622 0.00087 0.00278 0.00684 0.00960 1.10582 D3 0.87164 -0.00075 0.00069 -0.00282 -0.00214 0.86950 D4 -1.02285 0.00098 0.00295 0.00755 0.01050 -1.01235 D5 -1.24031 -0.00089 0.00010 -0.00434 -0.00422 -1.24453 D6 -3.13480 0.00083 0.00236 0.00603 0.00841 -3.12639 D7 0.01354 0.00013 -0.00191 -0.00163 -0.00353 0.01001 D8 -3.11411 -0.00021 -0.00243 -0.01361 -0.01608 -3.13019 D9 0.01688 -0.00024 -0.00166 -0.01464 -0.01638 0.00051 D10 -3.13868 0.00011 -0.00114 -0.00262 -0.00380 3.14071 D11 -0.00487 -0.00080 0.00394 -0.01011 -0.00621 -0.01108 D12 -3.12022 -0.00009 0.00025 0.00257 0.00284 -3.11738 D13 0.01398 0.00094 -0.00528 0.01204 0.00679 0.02076 D14 3.07642 0.00101 0.00314 0.03014 0.03338 3.10980 D15 3.13055 0.00027 -0.00179 -0.00008 -0.00190 3.12866 D16 -0.09019 0.00034 0.00663 0.01802 0.02469 -0.06549 D17 2.74300 0.00060 0.01105 0.10918 0.12023 2.86324 D18 -1.43034 0.00102 0.01321 0.11597 0.12919 -1.30116 D19 0.74829 -0.00004 0.00957 0.10901 0.11859 0.86688 D20 0.66215 0.00030 0.00955 0.10207 0.11160 0.77376 D21 2.77199 0.00072 0.01171 0.10886 0.12056 2.89255 D22 -1.33256 -0.00034 0.00807 0.10190 0.10996 -1.22259 D23 -1.41800 0.00037 0.00989 0.10170 0.11159 -1.30641 D24 0.69184 0.00079 0.01204 0.10848 0.12054 0.81238 D25 2.87047 -0.00027 0.00841 0.10153 0.10995 2.98042 D26 3.11173 -0.00018 -0.00237 -0.02728 -0.02966 3.08207 D27 -0.96822 -0.00025 -0.00284 -0.02605 -0.02889 -0.99711 D28 1.08733 -0.00032 -0.00366 -0.02453 -0.02819 1.05914 D29 -1.05990 0.00007 -0.00138 -0.01729 -0.01866 -1.07856 D30 1.14334 -0.00001 -0.00185 -0.01605 -0.01789 1.12545 D31 -3.08430 -0.00007 -0.00267 -0.01453 -0.01719 -3.10149 D32 0.96225 0.00011 -0.00124 -0.01867 -0.01992 0.94233 D33 -3.11770 0.00003 -0.00171 -0.01744 -0.01915 -3.13684 D34 -1.06215 -0.00004 -0.00253 -0.01592 -0.01845 -1.08060 D35 1.18387 0.00004 0.00209 -0.03107 -0.02898 1.15489 D36 3.03078 -0.00048 0.00080 -0.03507 -0.03428 2.99650 D37 -0.98866 0.00025 0.00232 -0.03044 -0.02809 -1.01674 D38 0.85825 -0.00027 0.00104 -0.03445 -0.03339 0.82486 D39 -3.04801 0.00034 0.00374 -0.03083 -0.02710 -3.07511 D40 -1.20110 -0.00018 0.00245 -0.03484 -0.03241 -1.23351 D41 2.84729 0.00009 0.00106 0.10715 0.10806 2.95535 D42 0.75162 -0.00045 0.00101 0.09738 0.09856 0.85018 D43 -1.35087 0.00003 0.00170 0.10799 0.10969 -1.24118 D44 -1.33870 0.00082 0.00464 0.11792 0.12241 -1.21629 D45 2.84882 0.00029 0.00459 0.10815 0.11290 2.96173 D46 0.74633 0.00077 0.00528 0.11877 0.12403 0.87036 D47 0.82202 0.00070 0.00215 0.12089 0.12289 0.94491 D48 -1.27365 0.00017 0.00210 0.11112 0.11339 -1.16026 D49 2.90705 0.00065 0.00279 0.12174 0.12452 3.03157 D50 2.78409 0.00040 0.00737 -0.00337 0.00398 2.78807 D51 0.92016 -0.00001 0.00829 -0.00408 0.00418 0.92433 D52 0.63670 0.00096 0.00644 0.00043 0.00688 0.64357 D53 -1.22723 0.00055 0.00735 -0.00028 0.00707 -1.22016 D54 -1.38846 -0.00015 0.00529 -0.01075 -0.00543 -1.39390 D55 3.03079 -0.00056 0.00621 -0.01147 -0.00524 3.02555 D56 -3.14158 -0.00013 -0.00027 -0.00558 -0.00582 3.13579 D57 -0.00273 -0.00014 0.00085 0.00149 0.00237 -0.00036 D58 -0.05137 0.00016 0.00304 0.00671 0.00973 -0.04164 D59 3.08747 0.00015 0.00416 0.01378 0.01792 3.10539 D60 0.03826 0.00002 -0.00514 -0.02124 -0.02619 0.01207 D61 3.11616 0.00043 0.00057 0.01227 0.01277 3.12894 D62 -3.06333 -0.00022 -0.00772 -0.03086 -0.03832 -3.10165 D63 0.01457 0.00020 -0.00200 0.00265 0.00064 0.01522 D64 -3.09813 0.00007 -0.00433 -0.00754 -0.01175 -3.10988 D65 -0.00623 0.00036 -0.00112 0.00443 0.00334 -0.00289 D66 -3.12675 -0.00061 -0.00360 -0.01498 -0.01858 3.13785 D67 0.04325 -0.00046 -0.00463 0.00044 -0.00419 0.03906 D68 0.01759 -0.00060 -0.00472 -0.02205 -0.02677 -0.00918 D69 -3.09559 -0.00045 -0.00575 -0.00664 -0.01238 -3.10797 D70 -0.02007 0.00007 0.00221 0.00843 0.01065 -0.00942 D71 3.11889 0.00006 0.00327 0.01519 0.01849 3.13738 D72 -0.04377 0.00016 0.00536 0.02654 0.03181 -0.01197 D73 -3.10833 -0.00034 -0.00144 -0.01369 -0.01518 -3.12351 D74 -0.01645 -0.00064 0.00412 -0.00828 -0.00417 -0.02062 D75 -3.08698 -0.00078 -0.00314 -0.02515 -0.02827 -3.11525 D76 3.06176 -0.00024 0.00964 0.02448 0.03434 3.09610 D77 -0.00877 -0.00038 0.00238 0.00761 0.01023 0.00147 D78 -2.24338 -0.00011 -0.00228 0.05829 0.05612 -2.18726 D79 1.95219 -0.00040 -0.00319 0.04008 0.03695 1.98914 D80 -0.21306 -0.00001 -0.00224 0.05341 0.05104 -0.16202 D81 -0.15290 -0.00056 -0.00172 0.06572 0.06432 -0.08858 D82 -2.24052 -0.00086 -0.00263 0.04752 0.04516 -2.19536 D83 1.87742 -0.00046 -0.00169 0.06085 0.05925 1.93667 D84 1.91235 -0.00016 -0.00254 0.06087 0.05838 1.97074 D85 -0.17526 -0.00046 -0.00346 0.04267 0.03922 -0.13604 D86 -2.34051 -0.00006 -0.00251 0.05600 0.05331 -2.28720 D87 2.66681 -0.00046 0.00473 -0.01722 -0.01258 2.65423 D88 0.49051 0.00043 0.00568 -0.01901 -0.01375 0.47676 D89 -1.51892 -0.00047 0.00501 -0.02346 -0.01845 -1.53738 D90 -0.20330 -0.00009 -0.00261 -0.08443 -0.08658 -0.28988 D91 -2.33717 0.00049 -0.00611 -0.09809 -0.10392 -2.44108 D92 1.79257 -0.00019 -0.00255 -0.09629 -0.09870 1.69387 D93 1.86435 -0.00111 -0.00204 -0.10527 -0.10717 1.75718 D94 -0.26952 -0.00053 -0.00554 -0.11894 -0.12451 -0.39402 D95 -2.42297 -0.00121 -0.00197 -0.11714 -0.11929 -2.54225 D96 -2.25535 -0.00059 -0.00242 -0.08666 -0.08868 -2.34403 D97 1.89397 -0.00000 -0.00592 -0.10033 -0.10602 1.78795 D98 -0.25948 -0.00068 -0.00236 -0.09853 -0.10080 -0.36028 D99 -1.96744 -0.00163 0.02816 -0.34732 -0.31995 -2.28739 D100 2.32686 -0.00096 0.02777 -0.34370 -0.31517 2.01169 D101 0.18912 -0.00162 0.02757 -0.35936 -0.33175 -0.14263 D102 2.58847 0.00055 0.00487 0.07250 0.07727 2.66574 D103 0.50137 0.00074 0.00596 0.08169 0.08750 0.58887 D104 -1.57687 0.00038 0.00823 0.09021 0.09852 -1.47835 D105 -1.58427 -0.00004 0.00563 0.07647 0.08192 -1.50235 D106 2.61182 0.00014 0.00672 0.08566 0.09215 2.70397 D107 0.53358 -0.00021 0.00898 0.09418 0.10317 0.63675 D108 0.58979 0.00043 0.00647 0.09267 0.09931 0.68910 D109 -1.49731 0.00061 0.00756 0.10187 0.10954 -1.38777 D110 2.70763 0.00026 0.00982 0.11038 0.12056 2.82820 D111 2.82901 0.00032 0.02550 0.07990 0.10486 2.93386 D112 0.79638 0.00091 0.02473 0.08697 0.11218 0.90856 D113 -1.33908 0.00080 0.02208 0.07046 0.09260 -1.24648 D114 -1.89882 -0.00154 0.02236 -0.18127 -0.15860 -2.05742 D115 1.15203 -0.00141 0.03183 -0.16020 -0.12800 1.02403 D116 0.16448 -0.00148 0.02093 -0.19119 -0.17066 -0.00617 D117 -3.06785 -0.00135 0.03040 -0.17012 -0.14006 3.07527 D118 2.26445 -0.00068 0.01776 -0.19605 -0.17830 2.08616 D119 -0.96788 -0.00055 0.02723 -0.17498 -0.14771 -1.11558 D120 -0.62690 -0.00049 -0.00701 -0.03946 -0.04623 -0.67313 D121 -2.78814 0.00089 -0.00840 -0.03097 -0.03927 -2.82741 D122 1.42364 -0.00043 -0.00647 -0.03852 -0.04503 1.37861 D123 -3.13865 0.00019 0.00268 -0.00837 -0.00569 3.13885 D124 0.02740 -0.00014 0.00075 -0.01850 -0.01775 0.00965 D125 0.97937 0.00013 0.00296 -0.01155 -0.00859 0.97078 D126 -2.13777 -0.00019 0.00103 -0.02168 -0.02065 -2.15842 D127 -1.08032 0.00010 0.00304 -0.01318 -0.01014 -1.09045 D128 2.08573 -0.00023 0.00112 -0.02331 -0.02219 2.06354 D129 2.78917 0.00043 0.01203 0.00274 0.01477 2.80394 D130 -1.43034 0.00020 0.01047 0.00359 0.01405 -1.41629 D131 -1.34701 0.00049 0.01252 0.00381 0.01633 -1.33068 D132 0.71667 0.00027 0.01096 0.00465 0.01561 0.73228 D133 0.70719 0.00061 0.01301 0.00443 0.01744 0.72464 D134 2.77087 0.00039 0.01145 0.00528 0.01673 2.78760 D135 -3.11945 -0.00033 -0.00127 -0.01296 -0.01423 -3.13368 D136 -0.00200 -0.00002 0.00061 -0.00296 -0.00234 -0.00434 Item Value Threshold Converged? Maximum Force 0.003503 0.002500 NO RMS Force 0.000719 0.001667 YES Maximum Displacement 1.006280 0.010000 NO RMS Displacement 0.237572 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.222388 0.000000 3 C 6.590867 4.367247 0.000000 4 C 3.308060 9.955223 6.417834 0.000000 5 C 2.870936 8.877694 5.613233 1.530712 0.000000 6 C 2.850393 7.744261 4.868808 4.299304 2.925196 7 C 8.652187 2.680152 2.128333 8.389603 7.539819 8 C 10.056323 2.316018 3.530521 9.765439 8.925320 9 C 8.130228 2.221446 2.206871 7.893362 6.867005 10 C 4.197561 6.512720 4.204252 4.697383 3.212903 11 C 5.443320 5.969954 4.693901 6.238643 4.732010 12 C 6.416233 4.433298 3.680318 6.923295 5.518369 13 C 6.047154 4.306227 2.585934 5.945866 4.696103 14 C 4.792368 10.278117 7.094316 1.545182 2.519030 15 C 5.616535 11.549042 8.187596 2.502066 3.861018 16 N 10.855285 3.535403 4.308051 10.547386 9.834653 17 N 5.578270 9.207322 6.311196 2.475407 2.913937 18 N 10.747514 1.334542 4.437755 10.453662 9.497161 19 N 8.964392 1.343589 3.520611 8.729846 7.595179 20 N 7.789988 4.038844 1.310421 7.563631 6.862225 21 N 6.766877 3.557141 1.387241 6.581632 5.541576 22 O 6.168516 6.461351 5.788886 6.649254 5.133575 23 O 7.700211 3.905073 4.574540 8.016621 6.601982 24 O 6.890701 12.050927 8.985616 3.704495 4.891768 25 O 5.439423 12.159657 8.507209 2.764954 4.283384 26 O 4.648763 5.648662 2.825113 4.706235 3.442620 27 S 1.824785 8.520959 4.908086 2.777556 1.842725 28 H 1.092160 10.294352 6.667773 4.332761 3.820749 29 H 1.092841 10.646719 7.288650 3.517826 2.973116 30 H 1.091802 10.857767 7.004629 3.010438 3.110637 31 H 11.001419 1.085624 5.398868 10.737024 9.603915 32 H 5.697823 5.426310 1.078832 5.577042 4.882621 33 H 3.510605 9.789593 5.977415 1.097256 2.182667 34 H 3.002371 10.906683 7.300021 1.092933 2.183298 35 H 3.003757 9.324980 6.387152 2.205065 1.094009 36 H 3.798377 7.983461 4.928611 2.159579 1.095223 37 H 2.808022 8.575643 5.940981 4.531007 3.175529 38 H 3.129100 7.666417 4.726852 5.081318 3.835799 39 H 4.421037 6.933906 4.854432 4.337731 2.838025 40 H 5.367454 6.541376 5.193247 6.729949 5.239436 41 H 6.474905 4.490652 3.524958 7.362447 6.004101 42 H 6.554237 4.328101 3.264187 5.973332 4.760263 43 H 5.027480 10.643244 7.735099 2.171092 2.755297 44 H 11.842844 3.830053 5.292555 11.522835 10.796866 45 H 10.559666 4.361302 4.142104 10.267351 9.661601 46 H 6.447620 9.512823 6.990225 3.344619 3.711535 47 H 5.953421 9.178725 6.111633 2.869601 3.497894 48 H 6.525019 7.050276 6.569868 7.324345 5.802545 49 H 8.283355 2.917986 4.248411 8.416710 7.080767 50 H 7.462568 12.881699 9.707538 4.387367 5.694407 6 7 8 9 10 6 C 0.000000 7 C 6.650471 0.000000 8 C 7.996368 1.415246 0.000000 9 C 5.841071 1.394228 2.377689 0.000000 10 C 1.522109 5.735610 7.030531 4.732871 0.000000 11 C 2.602442 5.758518 6.883527 4.586060 1.564329 12 C 3.632727 4.339762 5.373643 3.122212 2.446646 13 C 3.569132 3.605438 4.832069 2.484605 2.290404 14 C 5.439753 8.888526 10.196322 8.354129 5.503786 15 C 6.757759 9.994530 11.280154 9.598437 6.956243 16 N 9.000112 2.423497 1.344625 3.639193 8.149011 17 N 5.572487 7.911573 9.147384 7.390245 5.264085 18 N 8.451089 2.377771 1.350104 2.665002 7.335726 19 N 6.448279 2.451101 2.823494 1.343804 5.180823 20 N 6.144186 1.383186 2.570329 2.288147 5.477477 21 N 4.570829 2.206003 3.523701 1.378772 3.548141 22 O 3.497147 6.677039 7.709822 5.381592 2.415200 23 O 4.879130 4.659646 5.408413 3.321736 3.589956 24 O 7.815106 10.643594 11.861632 10.227852 7.834848 25 O 7.024366 10.409237 11.717482 10.117158 7.440152 26 O 2.379728 4.486524 5.840880 3.640780 1.426775 27 S 1.860270 6.957409 8.369235 6.407519 2.791287 28 H 3.007710 8.688833 10.064249 8.225299 4.487044 29 H 3.012244 9.292596 10.691157 8.635665 4.305947 30 H 3.812125 9.116568 10.525513 8.706946 5.048011 31 H 8.414760 3.765452 3.276637 3.210002 7.120392 32 H 4.332673 3.180257 4.560893 3.233457 3.948123 33 H 4.582942 7.983950 9.350141 7.662830 5.001388 34 H 4.644470 9.324185 10.716696 8.825422 5.304441 35 H 2.961827 8.233697 9.600692 7.423020 3.280385 36 H 3.120665 6.734355 8.087636 6.025664 2.887155 37 H 1.094395 7.666515 8.989491 6.778173 2.177960 38 H 1.093685 6.467488 7.780778 5.772931 2.182919 39 H 2.159797 6.324487 7.595066 5.255446 1.097234 40 H 2.631296 6.274650 7.372333 5.201015 2.208715 41 H 3.800519 4.149457 5.153597 3.156107 2.976757 42 H 4.148120 4.014131 5.123165 2.809112 2.706183 43 H 5.566692 9.478510 10.779289 8.807749 5.596112 44 H 9.926815 3.325653 2.036176 4.413842 9.033245 45 H 8.927751 2.647769 2.051963 4.013823 8.210225 46 H 6.312920 8.428787 9.596079 7.849322 5.865889 47 H 6.044921 7.682957 8.885493 7.334194 5.754362 48 H 3.933721 7.403034 8.384732 6.112150 3.130792 49 H 5.527269 3.934924 4.537199 2.612779 4.218514 50 H 8.611358 11.378986 12.586694 11.036562 8.710587 11 12 13 14 15 11 C 0.000000 12 C 1.569254 0.000000 13 C 2.432092 1.548832 0.000000 14 C 6.975811 7.589524 6.503098 0.000000 15 C 8.459145 9.040013 7.896788 1.534518 0.000000 16 N 8.095309 6.613467 6.016998 10.993004 11.963312 17 N 6.656915 7.014711 5.772804 1.462532 2.517522 18 N 6.945994 5.387320 5.088382 10.807190 11.979017 19 N 4.686329 3.171793 2.986773 9.090732 10.411148 20 N 5.817678 4.618405 3.669781 8.176843 9.177285 21 N 3.730278 2.529604 1.451071 7.148040 8.407518 22 O 1.404386 2.490645 3.279485 7.157516 8.683206 23 O 2.449436 1.389054 2.474971 8.512871 9.994619 24 O 9.275201 9.806380 8.619768 2.377189 1.349284 25 O 8.984356 9.577362 8.454608 2.439482 1.209779 26 O 2.424841 2.364911 1.420472 5.471311 6.842354 27 S 4.238750 4.962913 4.349605 4.149543 5.265759 28 H 5.542629 6.467962 6.266121 5.841860 6.643596 29 H 5.451220 6.626089 6.385112 4.836851 5.716019 30 H 6.394038 7.272254 6.733695 4.503933 5.055029 31 H 6.407318 4.929852 5.009646 11.000164 12.310345 32 H 4.742306 4.050669 2.910361 6.379975 7.406881 33 H 6.565464 7.055618 5.961288 2.155196 2.723839 34 H 6.808001 7.643384 6.798827 2.164142 2.672133 35 H 4.638240 5.674518 5.086022 2.922789 4.275320 36 H 4.376125 4.938470 3.934665 2.666858 4.120332 37 H 2.954752 4.283297 4.423272 5.628786 6.935054 38 H 2.842504 3.647525 3.778152 6.330263 7.571914 39 H 2.144204 3.098748 2.782348 4.900881 6.411783 40 H 1.095641 2.183302 3.262996 7.630122 9.071959 41 H 2.171750 1.103030 2.161199 8.187874 9.583209 42 H 2.860543 2.171929 1.099971 6.272925 7.693894 43 H 6.970711 7.741837 6.795593 1.097461 2.125612 44 H 8.885113 7.364964 6.859948 11.929506 12.900451 45 H 8.312276 6.908085 6.200381 10.766972 11.649835 46 H 7.152627 7.504054 6.286782 2.052220 2.867863 47 H 7.166331 7.351908 5.992265 2.064384 2.637181 48 H 1.959853 3.099040 4.123709 7.886469 9.399906 49 H 3.287551 1.924057 2.574308 8.861248 10.302884 50 H 10.176618 10.699213 9.491301 3.221908 1.887700 16 17 18 19 20 16 N 0.000000 17 N 9.946153 0.000000 18 N 2.317161 9.713124 0.000000 19 N 4.166828 8.086715 2.406957 0.000000 20 N 3.097265 7.308783 3.723760 3.587306 0.000000 21 N 4.629448 6.303418 4.024618 2.441997 2.255357 22 O 8.989391 6.823671 7.586670 5.207913 6.888546 23 O 6.724025 7.819196 5.074165 2.780892 5.294030 24 O 12.545601 2.883346 12.495695 10.958352 9.918777 25 O 12.321030 3.497634 12.513530 11.028370 9.467143 26 O 6.891666 4.978253 6.303562 4.360208 4.116711 27 S 9.212104 4.478787 9.043261 7.265293 6.151781 28 H 10.822247 6.551371 10.776189 9.075326 7.809719 29 H 11.573329 5.727979 11.281626 9.347773 8.537666 30 H 11.241042 5.436592 11.302570 9.625517 8.147748 31 H 4.372572 9.913332 2.055971 2.065445 5.123303 32 H 5.221010 5.747352 5.513070 4.504827 2.124728 33 H 10.019552 2.740277 10.154286 8.627582 7.030929 34 H 11.488933 3.408665 11.417491 9.660347 8.458849 35 H 10.589504 3.473845 10.061007 8.005991 7.670247 36 H 9.028578 2.465611 8.613636 6.719722 6.155762 37 H 10.031272 5.948335 9.365699 7.264100 7.218392 38 H 8.719767 6.450918 8.287166 6.438321 5.917096 39 H 8.746208 4.641460 7.828538 5.591546 6.123832 40 H 8.531641 7.459970 7.462124 5.329829 6.274263 41 H 6.300563 7.682989 5.275301 3.376029 4.347313 42 H 6.349541 5.392946 5.223801 3.025713 4.240508 43 H 11.661888 2.071060 11.284510 9.418074 8.873096 44 H 1.008476 10.845179 2.500896 4.712291 4.101468 45 H 1.007396 9.775353 3.238638 4.789014 2.840127 46 H 10.422473 1.016616 10.067151 8.425891 7.945691 47 H 9.569963 1.018535 9.550550 8.136707 6.989648 48 H 9.664679 7.657124 8.200451 5.857086 7.644162 49 H 5.865627 8.042344 4.110775 1.845617 4.761273 50 H 13.206592 3.779216 13.271322 11.812384 10.595372 21 22 23 24 25 21 N 0.000000 22 O 4.677496 0.000000 23 O 3.256982 2.692670 0.000000 24 O 9.128188 9.358186 10.639080 0.000000 25 O 8.882154 9.341922 10.634886 2.261086 0.000000 26 O 2.324899 3.431726 3.590187 7.705955 7.296599 27 S 5.032036 5.072307 6.255309 6.446269 5.361376 28 H 6.901272 6.406935 7.785406 7.936791 6.394060 29 H 7.287292 5.954728 7.818055 6.912073 5.646356 30 H 7.332886 7.114989 8.570034 6.378130 4.681133 31 H 4.475359 6.713370 4.115557 12.758884 12.978879 32 H 2.154450 5.893651 5.147858 8.299101 7.627990 33 H 6.362883 7.156135 8.211550 3.967836 2.708691 34 H 7.485187 7.197949 8.770959 3.937885 2.616466 35 H 6.131862 4.799278 6.664018 5.203058 4.768922 36 H 4.755997 4.746796 5.933620 4.970119 4.725267 37 H 5.551642 3.505804 5.387465 7.972639 7.209983 38 H 4.560686 3.984567 4.958893 8.688559 7.724517 39 H 4.123228 2.340546 3.971187 7.174266 7.032621 40 H 4.375624 2.075649 3.040002 9.978015 9.492648 41 H 2.637504 3.326453 2.071464 10.441735 10.007277 42 H 2.085942 3.249989 2.597706 8.265319 8.389317 43 H 7.617470 6.953141 8.577776 2.624748 3.087799 44 H 5.516564 9.721702 7.334960 13.442477 13.280268 45 H 4.758546 9.301123 7.204561 12.275349 11.921445 46 H 6.861725 7.143833 8.167124 2.761018 4.002351 47 H 6.292028 7.469602 8.189139 2.980621 3.436945 48 H 5.471746 0.966202 3.159306 10.096124 10.027201 49 H 2.924852 3.624633 0.989784 10.908624 10.946668 50 H 9.937143 10.298090 11.562385 0.974902 2.321601 26 27 28 29 30 26 O 0.000000 27 S 2.930193 0.000000 28 H 4.918841 2.390953 0.000000 29 H 5.039236 2.441573 1.798652 0.000000 30 H 5.313638 2.386762 1.782854 1.797871 0.000000 31 H 6.405712 9.320361 11.082312 11.352531 11.683945 32 H 2.589521 4.064236 5.790509 6.469308 6.030654 33 H 4.723330 2.850216 4.395810 4.016186 3.053544 34 H 5.492136 3.120889 4.053794 3.075679 2.505602 35 H 3.913692 2.417120 3.966316 2.699116 3.406913 36 H 2.849354 2.365009 4.639773 3.967696 4.085032 37 H 3.340678 2.438242 3.001553 2.574099 3.852307 38 H 2.713904 2.369043 2.899442 3.483271 4.092500 39 H 2.076279 3.078326 4.928760 4.343552 5.197110 40 H 3.107086 4.437832 5.268019 5.366764 6.389625 41 H 2.756930 5.121054 6.349506 6.795384 7.336406 42 H 2.076568 4.833126 6.920212 6.786294 7.197691 43 H 5.809075 4.535735 6.109655 4.829051 4.860140 44 H 7.811048 10.196198 11.799464 12.547280 12.242768 45 H 6.892249 8.968988 10.505564 11.346239 10.869205 46 H 5.646380 5.377167 7.445364 6.489057 6.333410 47 H 5.234580 4.799109 6.867088 6.263006 5.704820 48 H 4.247862 5.640674 6.672977 6.218579 7.528472 49 H 3.897827 6.734474 8.368449 8.493806 9.092452 50 H 8.548845 7.147734 8.485001 7.515997 6.839340 31 32 33 34 35 31 H 0.000000 32 H 6.441699 0.000000 33 H 10.645300 5.060150 0.000000 34 H 11.683939 6.409750 1.758732 0.000000 35 H 9.964854 5.737031 3.101480 2.495491 0.000000 36 H 8.698729 4.326288 2.579832 3.074545 1.801903 37 H 9.167469 5.422695 5.014904 4.681937 2.834739 38 H 8.369588 4.200557 5.194412 5.377647 3.984050 39 H 7.471982 4.605777 4.830010 4.973597 2.704136 40 H 6.970128 5.180845 7.036149 7.172544 5.099445 41 H 5.062971 3.897266 7.384039 8.030030 6.236332 42 H 4.911890 3.626750 6.088511 6.888918 5.077594 43 H 11.287411 7.082659 3.062195 2.502134 2.731104 44 H 4.473995 6.223225 11.005707 12.474709 11.531831 45 H 5.274161 4.913693 9.652577 11.181447 10.484876 46 H 10.144675 6.530862 3.715945 4.170387 4.070654 47 H 9.946488 5.524335 2.736788 3.815147 4.244430 48 H 7.220275 6.671782 7.874412 7.774172 5.357911 49 H 3.153315 4.993644 8.512787 9.240988 7.262277 50 H 13.614180 8.983923 4.528233 4.481748 6.029482 36 37 38 39 40 36 H 0.000000 37 H 3.575006 0.000000 38 H 4.030683 1.791495 0.000000 39 H 2.418298 2.458265 3.082029 0.000000 40 H 5.071890 2.835305 2.532732 2.946766 0.000000 41 H 5.528800 4.521256 3.488617 3.855921 2.282425 42 H 3.853268 4.874110 4.577007 2.765116 3.870163 43 H 2.972204 5.564429 6.548788 4.839623 7.626162 44 H 9.969210 10.941990 9.639292 9.614857 9.313313 45 H 8.911388 9.991293 8.611144 8.841928 8.715222 46 H 3.214204 6.616026 7.244795 5.117035 8.020505 47 H 3.025636 6.549276 6.816640 5.273443 7.961604 48 H 5.538882 3.741138 4.307729 3.128963 2.148894 49 H 6.322859 6.152394 5.558699 4.616471 3.884851 50 H 5.838779 8.767744 9.445062 8.089136 10.850979 41 42 43 44 45 41 H 0.000000 42 H 3.051084 0.000000 43 H 8.423399 6.481271 0.000000 44 H 7.055160 7.137795 12.582964 0.000000 45 H 6.538619 6.614110 11.506990 1.745744 0.000000 46 H 8.265035 5.749029 2.257371 11.279232 10.313938 47 H 7.940858 5.671560 2.918584 10.467574 9.326520 48 H 3.751652 4.174213 7.615610 10.367205 9.998972 49 H 2.383420 2.653237 9.010814 6.427667 6.417083 50 H 11.298056 9.169770 3.506604 14.103168 12.886523 46 47 48 49 50 46 H 0.000000 47 H 1.631322 0.000000 48 H 7.972618 8.338559 0.000000 49 H 8.377802 8.309122 4.142000 0.000000 50 H 3.686524 3.723673 11.029321 11.816738 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.656180 2.026065 2.452796 2 6 0 -5.500869 -0.594577 -1.259063 3 6 0 -1.974814 -1.180954 1.250110 4 6 0 4.327313 -0.407791 0.315231 5 6 0 3.205829 0.588027 0.009130 6 6 0 1.225967 2.481536 1.034576 7 6 0 -3.960732 -1.663786 0.656136 8 6 0 -5.284610 -2.126033 0.464833 9 6 0 -3.544969 -0.651174 -0.207362 10 6 0 0.344871 2.043770 -0.126823 11 6 0 -0.819602 3.027221 -0.478892 12 6 0 -2.084408 2.100737 -0.412186 13 6 0 -1.464922 0.682326 -0.468975 14 6 0 4.759503 -1.130170 -0.980519 15 6 0 5.939456 -2.056158 -0.656476 16 7 0 -5.830752 -3.101778 1.211604 17 7 0 3.620220 -1.803873 -1.602740 18 7 0 -6.028731 -1.567407 -0.513431 19 7 0 -4.266880 -0.069005 -1.179849 20 7 0 -2.965143 -1.980153 1.562733 21 7 0 -2.252519 -0.355057 0.170660 22 8 0 -0.584213 3.568519 -1.753210 23 8 0 -2.981064 2.383565 -1.434676 24 8 0 6.351642 -2.713958 -1.760092 25 8 0 6.432637 -2.195856 0.439344 26 8 0 -0.225045 0.781761 0.216998 27 16 0 2.358227 1.103050 1.562179 28 1 0 3.185642 2.501484 3.316153 29 1 0 4.123371 2.772303 1.805368 30 1 0 4.392133 1.296298 2.796081 31 1 0 -6.149578 -0.176285 -2.022468 32 1 0 -1.012507 -1.160899 1.737390 33 1 0 3.998735 -1.167451 1.035595 34 1 0 5.196739 0.088841 0.753363 35 1 0 3.556452 1.490037 -0.501063 36 1 0 2.423587 0.090708 -0.574211 37 1 0 1.837665 3.350252 0.772166 38 1 0 0.643399 2.694416 1.935378 39 1 0 0.946329 1.947957 -1.039506 40 1 0 -0.916692 3.810204 0.281333 41 1 0 -2.539584 2.234044 0.583666 42 1 0 -1.298263 0.406481 -1.520674 43 1 0 5.131226 -0.390931 -1.701469 44 1 0 -6.781006 -3.386173 1.029506 45 1 0 -5.315724 -3.521656 1.968767 46 1 0 3.814273 -1.999417 -2.581317 47 1 0 3.432271 -2.701236 -1.159088 48 1 0 -0.681314 4.529546 -1.729859 49 1 0 -3.642350 1.647195 -1.446164 50 1 0 7.093374 -3.290090 -1.498673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2505192 0.0772204 0.0676806 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2721.2425291874 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.00797624 A.U. after 13 cycles Convg = 0.8202D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011951253 RMS 0.001425500 Step number 10 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 9.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00067 0.00224 0.00238 0.00293 0.00326 Eigenvalues --- 0.00347 0.00417 0.00506 0.00672 0.01041 Eigenvalues --- 0.01377 0.01390 0.01739 0.01929 0.02097 Eigenvalues --- 0.02170 0.02217 0.02224 0.02257 0.02335 Eigenvalues --- 0.02369 0.02390 0.02518 0.02813 0.02899 Eigenvalues --- 0.03044 0.03171 0.03677 0.03999 0.04083 Eigenvalues --- 0.04151 0.04252 0.04268 0.04347 0.04514 Eigenvalues --- 0.04572 0.04798 0.05113 0.05154 0.05208 Eigenvalues --- 0.05238 0.05351 0.05570 0.05634 0.05876 Eigenvalues --- 0.06125 0.06595 0.06762 0.07219 0.07746 Eigenvalues --- 0.07775 0.07860 0.08854 0.09055 0.09169 Eigenvalues --- 0.10486 0.11885 0.12563 0.12893 0.13469 Eigenvalues --- 0.13862 0.14103 0.15414 0.15978 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16007 Eigenvalues --- 0.16012 0.16054 0.16197 0.16444 0.16913 Eigenvalues --- 0.17371 0.17701 0.18932 0.19277 0.20268 Eigenvalues --- 0.21665 0.22214 0.23054 0.23325 0.23730 Eigenvalues --- 0.23951 0.24956 0.24996 0.25001 0.25049 Eigenvalues --- 0.25410 0.25790 0.26035 0.26472 0.26758 Eigenvalues --- 0.27371 0.27818 0.28260 0.28492 0.29557 Eigenvalues --- 0.33892 0.34230 0.34315 0.34321 0.34341 Eigenvalues --- 0.34366 0.34481 0.34538 0.34629 0.34654 Eigenvalues --- 0.34807 0.34855 0.34868 0.34907 0.35016 Eigenvalues --- 0.36089 0.37625 0.38617 0.39505 0.39912 Eigenvalues --- 0.40689 0.41349 0.43071 0.43894 0.44020 Eigenvalues --- 0.44075 0.44466 0.44756 0.49678 0.50802 Eigenvalues --- 0.50942 0.51176 0.51639 0.52862 0.53381 Eigenvalues --- 0.54932 0.55598 0.59333 0.61236 0.63057 Eigenvalues --- 0.64821 0.72391 0.85279 0.978891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.954 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.42560 -0.42560 Cosine: 0.954 > 0.500 Length: 1.079 GDIIS step was calculated using 2 of the last 10 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.252 Iteration 1 RMS(Cart)= 0.24065208 RMS(Int)= 0.02202985 Iteration 2 RMS(Cart)= 0.02562417 RMS(Int)= 0.00196933 Iteration 3 RMS(Cart)= 0.00203991 RMS(Int)= 0.00014132 Iteration 4 RMS(Cart)= 0.00001141 RMS(Int)= 0.00014111 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44834 0.00013 -0.00084 -0.00634 -0.00718 3.44116 R2 2.06388 0.00022 -0.00005 -0.00024 -0.00028 2.06360 R3 2.06517 -0.00023 0.00013 0.00086 0.00099 2.06617 R4 2.06321 -0.00006 -0.00008 -0.00063 -0.00070 2.06250 R5 2.52192 -0.00063 -0.00031 -0.00342 -0.00377 2.51815 R6 2.53901 -0.00027 -0.00001 0.00014 0.00010 2.53912 R7 2.05153 0.00089 -0.00020 -0.00137 -0.00156 2.04997 R8 2.47634 -0.00184 0.00008 -0.00041 -0.00040 2.47593 R9 2.62151 0.00140 -0.00040 -0.00279 -0.00318 2.61833 R10 2.03870 0.00075 -0.00013 -0.00092 -0.00105 2.03764 R11 2.89263 -0.00093 0.00044 0.00251 0.00295 2.89558 R12 2.91997 -0.00134 0.00001 -0.00041 -0.00040 2.91957 R13 2.07351 -0.00037 -0.00004 -0.00058 -0.00063 2.07289 R14 2.06534 0.00018 -0.00002 -0.00004 -0.00006 2.06528 R15 3.48225 -0.00046 -0.00055 -0.00407 -0.00462 3.47762 R16 2.06738 0.00027 -0.00015 -0.00099 -0.00114 2.06624 R17 2.06967 -0.00060 0.00000 -0.00057 -0.00057 2.06911 R18 2.87637 -0.00036 -0.00153 -0.01112 -0.01265 2.86372 R19 3.51540 -0.00087 -0.00103 -0.00668 -0.00772 3.50769 R20 2.06811 -0.00027 0.00029 0.00186 0.00215 2.07026 R21 2.06677 0.00038 -0.00019 -0.00130 -0.00149 2.06528 R22 2.67443 -0.00007 0.00004 0.00042 0.00048 2.67490 R23 2.63471 0.00115 0.00010 0.00193 0.00211 2.63682 R24 2.61384 -0.00066 -0.00031 -0.00351 -0.00388 2.60996 R25 2.54097 0.00060 -0.00005 -0.00060 -0.00065 2.54033 R26 2.55133 -0.00119 -0.00003 -0.00058 -0.00064 2.55068 R27 2.53942 -0.00070 0.00055 0.00485 0.00543 2.54485 R28 2.60550 0.00465 -0.00048 -0.00083 -0.00122 2.60428 R29 2.95615 -0.00178 -0.00133 -0.01548 -0.01684 2.93931 R30 2.69621 0.00039 -0.00009 -0.00130 -0.00117 2.69505 R31 2.07347 0.00043 -0.00003 -0.00027 -0.00030 2.07317 R32 2.96546 -0.00230 -0.00021 -0.00136 -0.00182 2.96364 R33 2.65390 -0.00065 0.00049 0.00310 0.00358 2.65749 R34 2.07046 0.00080 -0.00017 -0.00101 -0.00119 2.06928 R35 2.92687 -0.00082 -0.00010 0.00281 0.00263 2.92950 R36 2.62493 -0.00136 -0.00059 -0.00659 -0.00718 2.61775 R37 2.08443 0.00064 0.00017 0.00197 0.00213 2.08656 R38 2.74213 0.00269 0.00108 0.01299 0.01407 2.75620 R39 2.68430 0.00328 -0.00077 -0.00321 -0.00382 2.68049 R40 2.07864 -0.00021 0.00026 0.00206 0.00232 2.08097 R41 2.89982 0.00076 -0.00067 -0.00454 -0.00521 2.89461 R42 2.76379 0.00026 0.00003 -0.00023 -0.00021 2.76358 R43 2.07390 0.00017 -0.00001 -0.00002 -0.00003 2.07387 R44 2.54978 -0.00128 -0.00064 -0.00487 -0.00551 2.54426 R45 2.28615 0.00055 0.00011 0.00076 0.00087 2.28702 R46 1.90574 0.00099 -0.00005 -0.00027 -0.00032 1.90542 R47 1.90370 0.00105 -0.00004 -0.00019 -0.00023 1.90347 R48 1.92113 0.00044 -0.00011 -0.00070 -0.00081 1.92031 R49 1.92475 0.00044 -0.00009 -0.00058 -0.00067 1.92409 R50 1.82586 0.00059 -0.00038 -0.00277 -0.00315 1.82270 R51 1.87042 -0.00014 0.00160 0.01388 0.01548 1.88590 R52 1.84230 0.00182 -0.00034 -0.00234 -0.00268 1.83962 A1 1.87502 0.00033 -0.00053 -0.00365 -0.00418 1.87085 A2 1.93942 -0.00084 0.00106 0.00608 0.00714 1.94656 A3 1.87007 0.00141 -0.00048 -0.00112 -0.00161 1.86846 A4 1.93398 -0.00000 -0.00032 -0.00275 -0.00306 1.93092 A5 1.91009 -0.00072 0.00034 0.00195 0.00228 1.91237 A6 1.93320 -0.00013 -0.00008 -0.00053 -0.00061 1.93258 A7 2.23379 0.00147 -0.00039 -0.00268 -0.00313 2.23067 A8 2.02351 -0.00056 0.00029 0.00242 0.00273 2.02624 A9 2.02588 -0.00091 0.00011 0.00027 0.00039 2.02627 A10 1.97952 0.00184 0.00001 0.00282 0.00289 1.98241 A11 2.18669 -0.00060 -0.00017 -0.00220 -0.00240 2.18429 A12 2.11642 -0.00124 0.00014 -0.00055 -0.00045 2.11597 A13 1.91917 -0.00136 0.00029 0.00098 0.00126 1.92043 A14 1.94152 -0.00060 0.00070 0.00247 0.00317 1.94468 A15 1.94698 0.00097 -0.00072 -0.00327 -0.00400 1.94298 A16 1.88665 0.00101 0.00024 0.00232 0.00254 1.88919 A17 1.90297 0.00015 -0.00051 -0.00333 -0.00384 1.89913 A18 1.86464 -0.00010 0.00001 0.00087 0.00089 1.86552 A19 1.92867 0.00115 -0.00074 -0.00390 -0.00463 1.92405 A20 1.97668 -0.00033 -0.00046 -0.00433 -0.00478 1.97190 A21 1.91175 -0.00048 0.00032 0.00215 0.00247 1.91422 A22 1.88601 -0.00024 0.00141 0.01052 0.01192 1.89793 A23 1.82067 0.00042 0.00034 0.00408 0.00441 1.82508 A24 1.93361 -0.00044 -0.00080 -0.00781 -0.00865 1.92496 A25 1.93437 0.00091 -0.00079 -0.00254 -0.00334 1.93103 A26 1.94861 0.00005 -0.00102 -0.00773 -0.00874 1.93987 A27 1.95637 -0.00123 -0.00010 -0.00378 -0.00392 1.95245 A28 1.89232 -0.00042 0.00218 0.01487 0.01706 1.90938 A29 1.80786 0.00037 -0.00083 -0.00481 -0.00567 1.80218 A30 1.91847 0.00036 0.00068 0.00504 0.00569 1.92416 A31 2.01801 0.00121 0.00023 0.00422 0.00445 2.02246 A32 2.32843 -0.00214 0.00003 -0.00295 -0.00304 2.32538 A33 1.93630 0.00093 -0.00021 -0.00092 -0.00110 1.93520 A34 2.14348 -0.00045 -0.00006 -0.00096 -0.00103 2.14245 A35 2.06960 0.00038 0.00010 0.00154 0.00165 2.07125 A36 2.07009 0.00008 -0.00004 -0.00062 -0.00067 2.06942 A37 2.21762 -0.00231 -0.00076 -0.01123 -0.01228 2.20533 A38 1.83974 -0.00092 0.00016 0.00120 0.00130 1.84104 A39 2.22553 0.00322 0.00078 0.01084 0.01120 2.23673 A40 2.00625 -0.00078 -0.00055 -0.00561 -0.00599 2.00026 A41 1.87732 0.00011 0.00052 0.00563 0.00634 1.88366 A42 1.92036 0.00049 -0.00024 -0.00073 -0.00103 1.91933 A43 1.88911 0.00020 0.00078 0.00296 0.00341 1.89252 A44 1.85015 -0.00004 0.00056 0.00415 0.00472 1.85487 A45 1.92002 0.00003 -0.00113 -0.00682 -0.00792 1.91209 A46 1.79183 0.00008 -0.00042 0.00072 -0.00028 1.79155 A47 1.89839 -0.00040 -0.00293 -0.03276 -0.03535 1.86304 A48 1.93807 0.00029 0.00057 0.01031 0.01105 1.94912 A49 1.98365 -0.00045 0.00315 0.02402 0.02735 2.01100 A50 1.89758 0.00033 -0.00049 -0.00160 -0.00205 1.89554 A51 1.94874 0.00016 0.00010 -0.00030 -0.00054 1.94820 A52 1.78928 0.00199 -0.00214 -0.01167 -0.01457 1.77471 A53 1.94849 -0.00355 0.00049 -0.01122 -0.01018 1.93831 A54 1.87510 -0.00014 -0.00129 -0.00801 -0.00931 1.86579 A55 2.00167 0.00077 0.00244 0.02574 0.02839 2.03006 A56 1.88476 -0.00183 0.00016 -0.00488 -0.00492 1.87985 A57 1.95368 0.00261 0.00001 0.00679 0.00644 1.96012 A58 2.00585 0.00445 -0.00005 0.00954 0.00940 2.01524 A59 1.84139 -0.00199 -0.00076 -0.00681 -0.00795 1.83344 A60 1.90214 -0.00166 0.00093 0.00732 0.00808 1.91022 A61 1.88697 -0.00232 -0.00044 -0.01972 -0.01985 1.86713 A62 1.90119 0.00035 0.00124 0.01508 0.01602 1.91720 A63 1.92520 0.00110 -0.00106 -0.00716 -0.00810 1.91710 A64 1.89664 0.00054 0.00001 0.00114 0.00115 1.89779 A65 1.93289 -0.00132 0.00028 0.00068 0.00097 1.93386 A66 1.90786 0.00033 -0.00044 -0.00320 -0.00364 1.90421 A67 1.99419 0.00072 -0.00010 0.00013 0.00003 1.99423 A68 1.85954 -0.00021 0.00006 0.00070 0.00076 1.86030 A69 1.86988 -0.00002 0.00014 0.00031 0.00045 1.87034 A70 1.93517 -0.00047 0.00055 0.00418 0.00470 1.93988 A71 2.18270 0.00003 -0.00033 -0.00233 -0.00269 2.18001 A72 2.16524 0.00044 -0.00020 -0.00171 -0.00194 2.16330 A73 2.07953 -0.00001 0.00007 0.00051 0.00054 2.08007 A74 2.10857 -0.00007 -0.00007 -0.00068 -0.00078 2.10779 A75 2.09429 0.00008 -0.00005 -0.00036 -0.00045 2.09384 A76 1.92776 0.00007 -0.00005 -0.00043 -0.00047 1.92729 A77 1.94365 -0.00089 0.00010 -0.00011 -0.00001 1.94364 A78 1.85984 0.00024 -0.00009 -0.00063 -0.00072 1.85912 A79 2.08111 -0.00138 0.00020 -0.00018 -0.00006 2.08105 A80 1.94614 0.00063 0.00071 0.00862 0.00937 1.95551 A81 1.82152 0.00007 0.00003 -0.00063 -0.00061 1.82090 A82 1.84744 -0.00193 -0.00000 -0.00238 -0.00242 1.84502 A83 2.29157 -0.01000 0.00042 -0.01066 -0.01061 2.28096 A84 2.14298 0.01195 -0.00026 0.01479 0.01417 2.15715 A85 1.92260 -0.00118 0.00089 0.00505 0.00594 1.92854 A86 1.86329 0.00323 -0.00169 -0.00854 -0.01023 1.85306 A87 1.87675 -0.00020 0.00007 0.00061 0.00067 1.87742 A88 1.86942 -0.00006 -0.00173 -0.00457 -0.00680 1.86262 A89 1.79830 0.00065 0.00042 0.00309 0.00349 1.80179 A90 1.76862 -0.00007 -0.00028 -0.00222 -0.00249 1.76613 A91 1.82145 -0.00033 -0.00131 -0.00819 -0.00949 1.81196 D1 2.98768 -0.00025 -0.00033 -0.00675 -0.00708 2.98059 D2 1.10582 -0.00007 0.00103 0.00178 0.00280 1.10863 D3 0.86950 0.00005 -0.00023 -0.00468 -0.00491 0.86459 D4 -1.01235 0.00023 0.00113 0.00384 0.00498 -1.00737 D5 -1.24453 -0.00019 -0.00045 -0.00692 -0.00738 -1.25191 D6 -3.12639 -0.00001 0.00090 0.00160 0.00251 -3.12388 D7 0.01001 0.00007 -0.00038 -0.00481 -0.00517 0.00484 D8 -3.13019 0.00031 -0.00173 -0.00996 -0.01175 3.14125 D9 0.00051 0.00022 -0.00176 -0.01141 -0.01330 -0.01279 D10 3.14071 -0.00002 -0.00041 -0.00625 -0.00671 3.13399 D11 -0.01108 -0.00004 -0.00067 0.00550 0.00475 -0.00634 D12 -3.11738 0.00004 0.00030 0.00331 0.00348 -3.11390 D13 0.02076 0.00018 0.00073 -0.00511 -0.00433 0.01643 D14 3.10980 0.00118 0.00358 0.03396 0.03729 -3.13610 D15 3.12866 0.00012 -0.00020 -0.00306 -0.00317 3.12548 D16 -0.06549 0.00112 0.00265 0.03602 0.03845 -0.02705 D17 2.86324 0.00022 0.01291 0.08782 0.10072 2.96396 D18 -1.30116 0.00052 0.01387 0.09554 0.10941 -1.19175 D19 0.86688 -0.00066 0.01273 0.08385 0.09659 0.96348 D20 0.77376 0.00024 0.01198 0.08270 0.09467 0.86843 D21 2.89255 0.00054 0.01294 0.09042 0.10336 2.99591 D22 -1.22259 -0.00064 0.01181 0.07873 0.09054 -1.13206 D23 -1.30641 0.00013 0.01198 0.08212 0.09410 -1.21232 D24 0.81238 0.00042 0.01294 0.08984 0.10278 0.91516 D25 2.98042 -0.00075 0.01180 0.07815 0.08997 3.07038 D26 3.08207 0.00044 -0.00318 -0.01447 -0.01765 3.06441 D27 -0.99711 0.00082 -0.00310 -0.01300 -0.01611 -1.01321 D28 1.05914 0.00021 -0.00303 -0.01418 -0.01721 1.04193 D29 -1.07856 -0.00049 -0.00200 -0.00939 -0.01139 -1.08995 D30 1.12545 -0.00011 -0.00192 -0.00793 -0.00984 1.11561 D31 -3.10149 -0.00073 -0.00185 -0.00911 -0.01095 -3.11243 D32 0.94233 0.00001 -0.00214 -0.00887 -0.01101 0.93132 D33 -3.13684 0.00039 -0.00206 -0.00740 -0.00946 3.13688 D34 -1.08060 -0.00023 -0.00198 -0.00858 -0.01056 -1.09116 D35 1.15489 0.00010 -0.00311 -0.01550 -0.01861 1.13628 D36 2.99650 0.00013 -0.00368 -0.01942 -0.02311 2.97339 D37 -1.01674 -0.00008 -0.00302 -0.01466 -0.01765 -1.03440 D38 0.82486 -0.00004 -0.00358 -0.01858 -0.02215 0.80271 D39 -3.07511 0.00033 -0.00291 -0.01260 -0.01551 -3.09063 D40 -1.23351 0.00036 -0.00348 -0.01651 -0.02001 -1.25352 D41 2.95535 -0.00002 0.01160 0.08729 0.09880 3.05415 D42 0.85018 0.00014 0.01058 0.08302 0.09370 0.94389 D43 -1.24118 -0.00024 0.01178 0.08829 0.10007 -1.14111 D44 -1.21629 0.00011 0.01314 0.09920 0.11224 -1.10405 D45 2.96173 0.00027 0.01212 0.09493 0.10715 3.06887 D46 0.87036 -0.00011 0.01332 0.10021 0.11351 0.98388 D47 0.94491 -0.00030 0.01319 0.09715 0.11025 1.05516 D48 -1.16026 -0.00014 0.01217 0.09289 0.10516 -1.05510 D49 3.03157 -0.00052 0.01337 0.09816 0.11152 -3.14010 D50 2.78807 0.00089 0.00043 0.03553 0.03596 2.82403 D51 0.92433 0.00032 0.00045 0.03529 0.03572 0.96005 D52 0.64357 0.00053 0.00074 0.03687 0.03762 0.68120 D53 -1.22016 -0.00005 0.00076 0.03663 0.03738 -1.18278 D54 -1.39390 0.00012 -0.00058 0.02698 0.02641 -1.36748 D55 3.02555 -0.00046 -0.00056 0.02674 0.02618 3.05173 D56 3.13579 0.00007 -0.00062 -0.00353 -0.00413 3.13166 D57 -0.00036 -0.00013 0.00025 0.00278 0.00306 0.00269 D58 -0.04164 0.00019 0.00104 0.01056 0.01158 -0.03006 D59 3.10539 -0.00001 0.00192 0.01688 0.01877 3.12416 D60 0.01207 0.00047 -0.00281 -0.02198 -0.02456 -0.01249 D61 3.12894 0.00029 0.00137 0.01181 0.01309 -3.14116 D62 -3.10165 0.00044 -0.00411 -0.03287 -0.03674 -3.13839 D63 0.01522 0.00026 0.00007 0.00092 0.00091 0.01613 D64 -3.10988 -0.00028 -0.00126 -0.01757 -0.01863 -3.12852 D65 -0.00289 -0.00016 0.00036 -0.00389 -0.00342 -0.00631 D66 3.13785 -0.00036 -0.00199 -0.01769 -0.01969 3.11816 D67 0.03906 -0.00031 -0.00045 -0.00352 -0.00399 0.03508 D68 -0.00918 -0.00015 -0.00287 -0.02400 -0.02686 -0.03604 D69 -3.10797 -0.00010 -0.00133 -0.00983 -0.01115 -3.11913 D70 -0.00942 -0.00010 0.00114 0.00901 0.01018 0.00076 D71 3.13738 -0.00030 0.00198 0.01505 0.01706 -3.12874 D72 -0.01197 -0.00049 0.00341 0.02532 0.02862 0.01665 D73 -3.12351 -0.00019 -0.00163 -0.01550 -0.01728 -3.14079 D74 -0.02062 -0.00023 -0.00045 0.00232 0.00188 -0.01874 D75 -3.11525 -0.00035 -0.00304 -0.03171 -0.03512 3.13281 D76 3.09610 -0.00051 0.00369 0.03589 0.04000 3.13609 D77 0.00147 -0.00063 0.00110 0.00187 0.00299 0.00446 D78 -2.18726 -0.00043 0.00602 0.03075 0.03686 -2.15040 D79 1.98914 0.00024 0.00397 0.01784 0.02180 2.01095 D80 -0.16202 0.00013 0.00548 0.03380 0.03921 -0.12280 D81 -0.08858 -0.00065 0.00691 0.03647 0.04355 -0.04503 D82 -2.19536 0.00002 0.00485 0.02356 0.02850 -2.16686 D83 1.93667 -0.00009 0.00636 0.03952 0.04590 1.98257 D84 1.97074 -0.00053 0.00627 0.03218 0.03851 2.00924 D85 -0.13604 0.00014 0.00421 0.01928 0.02345 -0.11259 D86 -2.28720 0.00002 0.00572 0.03523 0.04086 -2.24634 D87 2.65423 -0.00045 -0.00135 -0.01310 -0.01447 2.63976 D88 0.47676 0.00030 -0.00148 -0.01157 -0.01323 0.46354 D89 -1.53738 0.00022 -0.00198 -0.01451 -0.01648 -1.55386 D90 -0.28988 0.00004 -0.00929 -0.04439 -0.05354 -0.34342 D91 -2.44108 -0.00025 -0.01116 -0.06207 -0.07317 -2.51425 D92 1.69387 -0.00117 -0.01060 -0.05801 -0.06864 1.62524 D93 1.75718 -0.00061 -0.01151 -0.07150 -0.08300 1.67418 D94 -0.39402 -0.00090 -0.01337 -0.08919 -0.10263 -0.49665 D95 -2.54225 -0.00182 -0.01281 -0.08513 -0.09810 -2.64035 D96 -2.34403 -0.00047 -0.00952 -0.05582 -0.06512 -2.40915 D97 1.78795 -0.00076 -0.01138 -0.07350 -0.08475 1.70320 D98 -0.36028 -0.00168 -0.01082 -0.06944 -0.08022 -0.44050 D99 -2.28739 -0.00273 -0.03435 -0.36337 -0.39835 -2.68574 D100 2.01169 -0.00232 -0.03384 -0.35723 -0.39052 1.62116 D101 -0.14263 -0.00254 -0.03562 -0.37324 -0.40878 -0.55140 D102 2.66574 -0.00235 0.00830 0.01650 0.02468 2.69042 D103 0.58887 -0.00065 0.00939 0.04020 0.04942 0.63829 D104 -1.47835 -0.00003 0.01058 0.04860 0.05919 -1.41916 D105 -1.50235 -0.00494 0.00879 0.00876 0.01740 -1.48495 D106 2.70397 -0.00324 0.00989 0.03246 0.04214 2.74611 D107 0.63675 -0.00262 0.01108 0.04086 0.05191 0.68865 D108 0.68910 -0.00239 0.01066 0.03256 0.04324 0.73234 D109 -1.38777 -0.00069 0.01176 0.05626 0.06798 -1.31979 D110 2.82820 -0.00007 0.01294 0.06466 0.07775 2.90595 D111 2.93386 -0.00057 0.01126 0.07230 0.08328 3.01714 D112 0.90856 -0.00115 0.01204 0.07809 0.09054 0.99910 D113 -1.24648 -0.00142 0.00994 0.05890 0.06871 -1.17777 D114 -2.05742 -0.00044 -0.01703 -0.16300 -0.17986 -2.23728 D115 1.02403 0.00021 -0.01374 -0.11888 -0.13236 0.89167 D116 -0.00617 -0.00185 -0.01832 -0.17945 -0.19793 -0.20410 D117 3.07527 -0.00120 -0.01504 -0.13533 -0.15042 2.92485 D118 2.08616 -0.00168 -0.01914 -0.19092 -0.21022 1.87594 D119 -1.11558 -0.00103 -0.01586 -0.14680 -0.16272 -1.27830 D120 -0.67313 0.00084 -0.00496 -0.01811 -0.02295 -0.69608 D121 -2.82741 -0.00202 -0.00422 -0.01470 -0.01897 -2.84638 D122 1.37861 -0.00168 -0.00483 -0.01693 -0.02191 1.35670 D123 3.13885 -0.00064 -0.00061 -0.00797 -0.00859 3.13026 D124 0.00965 -0.00043 -0.00191 -0.02018 -0.02208 -0.01243 D125 0.97078 0.00016 -0.00092 -0.00985 -0.01077 0.96000 D126 -2.15842 0.00037 -0.00222 -0.02205 -0.02427 -2.18269 D127 -1.09045 -0.00009 -0.00109 -0.01077 -0.01186 -1.10231 D128 2.06354 0.00012 -0.00238 -0.02298 -0.02536 2.03818 D129 2.80394 0.00026 0.00159 0.01993 0.02151 2.82545 D130 -1.41629 0.00004 0.00151 0.01879 0.02030 -1.39599 D131 -1.33068 0.00047 0.00175 0.02207 0.02383 -1.30685 D132 0.73228 0.00025 0.00168 0.02094 0.02262 0.75490 D133 0.72464 0.00062 0.00187 0.02322 0.02510 0.74974 D134 2.78760 0.00040 0.00180 0.02209 0.02389 2.81149 D135 -3.13368 0.00014 -0.00153 -0.01328 -0.01481 3.13469 D136 -0.00434 -0.00007 -0.00025 -0.00122 -0.00147 -0.00581 Item Value Threshold Converged? Maximum Force 0.011951 0.002500 NO RMS Force 0.001426 0.001667 YES Maximum Displacement 1.011308 0.010000 NO RMS Displacement 0.243346 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.190793 0.000000 3 C 6.651571 4.370846 0.000000 4 C 3.291243 10.256492 6.601667 0.000000 5 C 2.870021 9.097316 5.750981 1.532275 0.000000 6 C 2.841392 7.674941 4.898061 4.282775 2.909249 7 C 8.657161 2.680937 2.126012 8.646395 7.724020 8 C 10.041795 2.313969 3.528279 10.046774 9.123664 9 C 8.122560 2.230934 2.202989 8.146975 7.053680 10 C 4.188547 6.508977 4.204033 4.697110 3.210318 11 C 5.410225 5.932025 4.746596 6.198659 4.682608 12 C 6.388140 4.383648 3.748590 6.988245 5.559341 13 C 6.065300 4.340339 2.584973 6.089476 4.810526 14 C 4.747648 10.796294 7.403500 1.544969 2.521242 15 C 5.558736 12.104949 8.513558 2.500690 3.860531 16 N 10.844197 3.532582 4.303173 10.822834 10.024540 17 N 5.587667 9.887776 6.729543 2.475966 2.926198 18 N 10.715926 1.332548 4.438213 10.756757 9.712900 19 N 8.946944 1.343642 3.522630 9.008543 7.803792 20 N 7.830937 4.039020 1.310207 7.778968 7.016779 21 N 6.793799 3.567541 1.385559 6.792274 5.703140 22 O 6.100780 6.493650 5.775283 6.483092 4.971039 23 O 7.674131 3.893082 4.635804 8.099483 6.657198 24 O 6.823893 12.749451 9.377374 3.702757 4.892704 25 O 5.379156 12.628872 8.788540 2.760964 4.279598 26 O 4.676796 5.650173 2.803443 4.847377 3.572249 27 S 1.820984 8.571131 4.994565 2.772276 1.840279 28 H 1.092010 10.156649 6.687209 4.317847 3.816580 29 H 1.093368 10.628463 7.356111 3.498739 2.977772 30 H 1.091429 10.876900 7.085653 2.995840 3.113156 31 H 10.956062 1.084796 5.401541 11.045137 9.827470 32 H 5.807818 5.430134 1.078275 5.704632 4.981596 33 H 3.563675 10.078866 6.163875 1.096925 2.186066 34 H 2.923305 11.122441 7.419737 1.092899 2.181803 35 H 3.023692 9.500734 6.498281 2.202652 1.093407 36 H 3.798859 8.283533 5.084625 2.162535 1.094923 37 H 2.830886 8.472130 5.962971 4.506810 3.152353 38 H 3.099700 7.501709 4.735324 5.064259 3.820409 39 H 4.398689 7.005440 4.799368 4.259683 2.762689 40 H 5.328886 6.454170 5.326183 6.677567 5.175705 41 H 6.381883 4.389396 3.650738 7.397446 6.009725 42 H 6.562345 4.493366 3.211647 6.089733 4.848295 43 H 4.928835 11.151507 8.019684 2.168205 2.746168 44 H 11.817331 3.827517 5.287841 11.813740 10.996272 45 H 10.560880 4.358473 4.134741 10.517192 9.831490 46 H 6.441965 10.319148 7.457180 3.347219 3.730663 47 H 5.983358 9.891585 6.558126 2.860509 3.500717 48 H 6.705972 6.779327 6.507783 7.326540 5.810830 49 H 8.281728 2.899658 4.318369 8.595078 7.217894 50 H 7.387422 13.589213 10.103244 4.383199 5.692398 6 7 8 9 10 6 C 0.000000 7 C 6.619144 0.000000 8 C 7.948515 1.415498 0.000000 9 C 5.791870 1.395343 2.382169 0.000000 10 C 1.515415 5.723631 7.017841 4.717494 0.000000 11 C 2.584320 5.769332 6.886357 4.564018 1.555418 12 C 3.598520 4.358324 5.380889 3.097841 2.438674 13 C 3.556954 3.618434 4.850361 2.500182 2.282528 14 C 5.428834 9.332379 10.689803 8.788676 5.536525 15 C 6.739140 10.473065 11.819610 10.057045 6.980763 16 N 8.959594 2.422744 1.344283 3.642133 8.134790 17 N 5.618405 8.505416 9.802753 7.972314 5.343701 18 N 8.385295 2.378861 1.349764 2.673105 7.326054 19 N 6.389219 2.447115 2.817852 1.346678 5.179832 20 N 6.152443 1.381132 2.566993 2.286516 5.471958 21 N 4.559264 2.207471 3.526771 1.378125 3.541289 22 O 3.465413 6.681048 7.728468 5.376425 2.378509 23 O 4.848514 4.699807 5.444906 3.330116 3.597638 24 O 7.801020 11.235634 12.537829 10.794680 7.877361 25 O 6.997311 10.818321 12.178228 10.504368 7.446680 26 O 2.379240 4.465753 5.821551 3.625553 1.426156 27 S 1.856187 7.019602 8.423962 6.461026 2.779382 28 H 2.996669 8.614072 9.956471 8.134165 4.466908 29 H 3.006853 9.308669 10.688547 8.640409 4.313770 30 H 3.802700 9.160778 10.556058 8.740080 5.037344 31 H 8.332832 3.765485 3.275200 3.217228 7.116734 32 H 4.414083 3.176856 4.557007 3.229331 3.958787 33 H 4.603997 8.239672 9.628545 7.909814 5.003836 34 H 4.587049 9.498353 10.909457 8.999805 5.279281 35 H 2.944596 8.379460 9.758021 7.569671 3.279085 36 H 3.119087 6.971463 8.347487 6.277086 2.897504 37 H 1.095533 7.617964 8.919526 6.706851 2.166682 38 H 1.092897 6.372125 7.656937 5.649634 2.173619 39 H 2.153048 6.317545 7.605180 5.273327 1.097073 40 H 2.619820 6.315404 7.387470 5.179165 2.208299 41 H 3.708051 4.183292 5.162948 3.113786 2.926831 42 H 4.123503 4.063027 5.202152 2.904945 2.681132 43 H 5.514199 9.899763 11.252811 9.224537 5.613741 44 H 9.874057 3.325123 2.036041 4.418192 9.017801 45 H 8.901601 2.645648 2.051107 4.013991 8.194563 46 H 6.362643 9.113267 10.361798 8.523914 5.969568 47 H 6.103483 8.320361 9.590218 7.945740 5.827680 48 H 4.101888 7.245064 8.197373 5.909225 3.202622 49 H 5.508566 3.979714 4.570746 2.636388 4.250240 50 H 8.591513 11.980917 13.278286 11.606973 8.746976 11 12 13 14 15 11 C 0.000000 12 C 1.568292 0.000000 13 C 2.418143 1.550225 0.000000 14 C 6.950303 7.724768 6.751388 0.000000 15 C 8.431574 9.176458 8.144690 1.531760 0.000000 16 N 8.112826 6.638203 6.030884 11.483975 12.509118 17 N 6.689377 7.240341 6.111836 1.462423 2.515120 18 N 6.926433 5.364946 5.115493 11.336434 12.555124 19 N 4.644060 3.110085 3.021172 9.562621 10.908455 20 N 5.864370 4.678776 3.674803 8.547763 9.578689 21 N 3.735950 2.544558 1.458518 7.499817 8.770922 22 O 1.406283 2.513318 3.237208 6.968891 8.492520 23 O 2.437128 1.385252 2.495194 8.675001 10.161065 24 O 9.258149 9.983698 8.923293 2.376337 1.346366 25 O 8.949468 9.683721 8.658484 2.435679 1.210238 26 O 2.419938 2.357342 1.418453 5.699249 7.059025 27 S 4.224794 4.978768 4.396681 4.159537 5.267722 28 H 5.515697 6.411293 6.240243 5.805541 6.594186 29 H 5.404913 6.590275 6.415424 4.763670 5.626392 30 H 6.363509 7.261991 6.770911 4.460594 4.996695 31 H 6.351957 4.859065 5.044287 11.532388 12.882929 32 H 4.823339 4.143889 2.901579 6.591426 7.629410 33 H 6.554512 7.138328 6.093278 2.156668 2.730872 34 H 6.736751 7.655669 6.893498 2.161093 2.663176 35 H 4.555250 5.677363 5.175048 2.868972 4.230557 36 H 4.350858 5.022929 4.089510 2.714333 4.155631 37 H 2.878934 4.200537 4.393034 5.574297 6.876343 38 H 2.866983 3.606143 3.732275 6.328109 7.559998 39 H 2.139952 3.112337 2.777229 4.845364 6.349246 40 H 1.095014 2.180470 3.271779 7.569816 9.011213 41 H 2.164622 1.104158 2.159538 8.300624 9.699139 42 H 2.819201 2.180041 1.101200 6.502882 7.922738 43 H 6.906548 7.845375 7.033063 1.097445 2.123782 44 H 8.894880 7.380191 6.877012 12.451260 13.483279 45 H 8.345209 6.951097 6.207850 11.218155 12.155180 46 H 7.200110 7.769128 6.679808 2.051484 2.854515 47 H 7.214830 7.593743 6.328529 2.064016 2.642962 48 H 1.964148 2.962685 3.983858 7.820455 9.337940 49 H 3.286762 1.919627 2.633021 9.159176 10.610843 50 H 10.156864 10.873719 9.790252 3.219052 1.884571 16 17 18 19 20 16 N 0.000000 17 N 10.596735 0.000000 18 N 2.316112 10.410603 0.000000 19 N 4.160784 8.708317 2.403378 0.000000 20 N 3.091516 7.807780 3.721974 3.585320 0.000000 21 N 4.630120 6.776816 4.031571 2.450693 2.255892 22 O 9.009929 6.651940 7.616673 5.227602 6.886842 23 O 6.774160 8.068701 5.088418 2.755819 5.358257 24 O 13.233251 2.879217 13.222004 11.577016 10.408910 25 O 12.790364 3.502084 13.002560 11.446824 9.814605 26 O 6.866390 5.285320 6.293680 4.366180 4.092220 27 S 9.266626 4.545525 9.092855 7.319618 6.228802 28 H 10.721543 6.577752 10.638633 8.962712 7.795216 29 H 11.573322 5.700098 11.263016 9.343825 8.586506 30 H 11.273384 5.443933 11.321549 9.653806 8.216930 31 H 4.370804 10.607402 2.055269 2.065068 5.122698 32 H 5.213339 6.033726 5.512537 4.508253 2.122748 33 H 10.294507 2.738449 10.449416 8.893283 7.250680 34 H 11.675118 3.407110 11.630314 9.860567 8.600162 35 H 10.740708 3.410301 10.232746 8.173420 7.794409 36 H 9.271685 2.524615 8.904071 7.005007 6.337951 37 H 9.971930 5.933610 9.269923 7.173641 7.218444 38 H 8.611071 6.524571 8.130365 6.291139 5.890521 39 H 8.738665 4.587906 7.873207 5.662742 6.079015 40 H 8.579632 7.475758 7.419017 5.242740 6.393052 41 H 6.344452 7.914829 5.225060 3.259855 4.460228 42 H 6.403601 5.693023 5.352129 3.197911 4.221407 43 H 12.131542 2.071288 11.799423 9.880187 9.217780 44 H 1.008307 11.533483 2.500312 4.707093 4.095473 45 H 1.007272 10.376339 3.237431 4.782383 2.832565 46 H 11.183295 1.016186 10.891083 9.157666 8.510251 47 H 10.276751 1.018183 10.291976 8.780585 7.531648 48 H 9.500930 7.555938 7.963266 5.592641 7.558416 49 H 5.908622 8.449481 4.118695 1.822115 4.828649 50 H 13.915891 3.778853 14.012262 12.434138 11.095394 21 22 23 24 25 21 N 0.000000 22 O 4.656591 0.000000 23 O 3.284409 2.738875 0.000000 24 O 9.568757 9.160757 10.854938 0.000000 25 O 9.189819 9.159649 10.767663 2.257708 0.000000 26 O 2.312475 3.391932 3.601581 7.963778 7.471856 27 S 5.101076 4.990021 6.275748 6.454580 5.351697 28 H 6.867614 6.371674 7.725999 7.879168 6.340291 29 H 7.325291 5.884953 7.784858 6.804022 5.561192 30 H 7.388809 7.031117 8.563712 6.310704 4.618460 31 H 4.484374 6.753146 4.079905 13.483189 13.460732 32 H 2.152196 5.873186 5.218941 8.560519 7.824412 33 H 6.568104 7.006743 8.303819 3.969569 2.723600 34 H 7.628378 7.034581 8.806238 3.930801 2.594696 35 H 6.259691 4.613354 6.678850 5.144288 4.739623 36 H 4.963991 4.585964 6.036167 5.020293 4.743867 37 H 5.524809 3.438309 5.302601 7.902460 7.157762 38 H 4.499534 4.016536 4.916292 8.685388 7.698857 39 H 4.112256 2.290881 4.019919 7.127334 6.957188 40 H 4.415268 2.076443 2.989401 9.915245 9.434995 41 H 2.663915 3.359312 2.073451 10.603211 10.089904 42 H 2.104884 3.160649 2.652284 8.556726 8.570742 43 H 7.949915 6.739764 8.716084 2.631117 3.077545 44 H 5.518340 9.749287 7.380181 14.181791 13.780404 45 H 4.756083 9.316078 7.266796 12.911162 12.358244 46 H 7.399666 6.979499 8.467955 2.744047 3.994241 47 H 6.783813 7.305264 8.451343 2.987754 3.452010 48 H 5.335315 0.964533 2.895566 9.995880 9.999245 49 H 2.973618 3.686187 0.997974 11.290810 11.204459 50 H 10.377378 10.099425 11.776386 0.973486 2.317299 26 27 28 29 30 26 O 0.000000 27 S 2.982981 0.000000 28 H 4.900386 2.384106 0.000000 29 H 5.088840 2.443923 1.797059 0.000000 30 H 5.354956 2.381807 1.783863 1.797617 0.000000 31 H 6.410522 9.363412 10.924216 11.320435 11.692337 32 H 2.571030 4.174869 5.889858 6.579794 6.146114 33 H 4.851193 2.889389 4.454365 4.060056 3.113178 34 H 5.581948 3.061124 3.972370 3.014100 2.420389 35 H 4.028873 2.423904 3.980901 2.726756 3.432174 36 H 3.015163 2.366268 4.636967 3.977582 4.083634 37 H 3.342358 2.448774 3.032476 2.594262 3.871417 38 H 2.662495 2.360147 2.863006 3.453271 4.065700 39 H 2.069992 3.010333 4.906738 4.363669 5.157107 40 H 3.127332 4.443263 5.250877 5.281610 6.359650 41 H 2.710919 5.097424 6.221419 6.682230 7.269224 42 H 2.070025 4.849482 6.889506 6.817184 7.219669 43 H 6.024427 4.507741 6.014088 4.696806 4.768101 44 H 7.786667 10.245081 11.674885 12.533622 12.264387 45 H 6.860693 9.024794 10.429566 11.357141 10.908407 46 H 5.989370 5.443088 7.456631 6.441175 6.323607 47 H 5.530672 4.876454 6.919614 6.254711 5.731813 48 H 4.233203 5.753284 6.893874 6.412189 7.687318 49 H 3.935532 6.792407 8.308960 8.491336 9.120736 50 H 8.798258 7.150450 8.418465 7.398190 6.762983 31 32 33 34 35 31 H 0.000000 32 H 6.444924 0.000000 33 H 10.938458 5.191950 0.000000 34 H 11.907316 6.490006 1.759017 0.000000 35 H 10.143849 5.822318 3.107861 2.520680 0.000000 36 H 9.008296 4.408616 2.551184 3.078299 1.795768 37 H 9.045422 5.502146 5.037115 4.632878 2.805555 38 H 8.185836 4.298322 5.226280 5.301338 3.965291 39 H 7.563966 4.516401 4.724561 4.911078 2.671917 40 H 6.839194 5.374246 7.047832 7.071523 4.975626 41 H 4.925308 4.067857 7.459831 7.989346 6.192157 42 H 5.096787 3.519991 6.167010 6.977638 5.153868 43 H 11.814518 7.271843 3.061346 2.499510 2.653607 44 H 4.473115 6.215582 11.294460 12.672479 11.690761 45 H 5.272240 4.902829 9.905057 11.345547 10.620381 46 H 10.975076 6.843974 3.712813 4.170224 4.005126 47 H 10.669609 5.827910 2.723425 3.804484 4.184501 48 H 6.911510 6.672422 7.887961 7.808825 5.363105 49 H 3.105287 5.071385 8.692081 9.359680 7.357712 50 H 14.348320 9.249125 4.532326 4.467748 5.972103 36 37 38 39 40 36 H 0.000000 37 H 3.559739 0.000000 38 H 4.034150 1.795351 0.000000 39 H 2.320002 2.482518 3.075778 0.000000 40 H 5.043583 2.717166 2.604901 2.936936 0.000000 41 H 5.592357 4.370733 3.382088 3.829368 2.285033 42 H 3.971496 4.840450 4.526458 2.740164 3.844127 43 H 3.031286 5.457485 6.496724 4.805680 7.494937 44 H 10.228441 10.867045 9.509561 9.618777 9.340285 45 H 9.122293 9.951896 8.531107 8.810593 8.802121 46 H 3.296881 6.592853 7.322100 5.100553 8.032737 47 H 3.049519 6.552661 6.911864 5.191340 8.017280 48 H 5.501404 3.922195 4.529973 3.208039 2.213070 49 H 6.519927 6.084735 5.496742 4.704150 3.835613 50 H 5.883164 8.693693 9.434880 8.036276 10.786897 41 42 43 44 45 41 H 0.000000 42 H 3.063216 0.000000 43 H 8.485293 6.726981 0.000000 44 H 7.078484 7.210953 13.085454 0.000000 45 H 6.619776 6.634760 11.934589 1.745265 0.000000 46 H 8.532975 6.122652 2.264555 12.089842 11.012864 47 H 8.209363 5.944949 2.921155 11.213898 9.985065 48 H 3.671330 3.960222 7.522267 10.185299 9.870181 49 H 2.355474 2.790448 9.290513 6.462912 6.472249 50 H 11.457243 9.455283 3.506074 14.867454 13.545023 46 47 48 49 50 46 H 0.000000 47 H 1.630255 0.000000 48 H 7.849258 8.239189 0.000000 49 H 8.857096 8.729941 3.886497 0.000000 50 H 3.671718 3.738866 10.934182 12.198085 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.514253 1.680768 2.708468 2 6 0 -5.738486 -0.227841 -1.112041 3 6 0 -2.088262 -1.448868 0.959009 4 6 0 4.409300 -0.445678 0.361256 5 6 0 3.247079 0.517642 0.098338 6 6 0 1.158397 2.209940 1.210661 7 6 0 -4.147664 -1.679933 0.484246 8 6 0 -5.513196 -2.020781 0.333319 9 6 0 -3.714882 -0.565808 -0.235759 10 6 0 0.329228 1.852308 -0.006327 11 6 0 -0.753116 2.903507 -0.384267 12 6 0 -2.074395 2.058938 -0.362744 13 6 0 -1.526017 0.614776 -0.492658 14 6 0 5.036245 -0.896329 -0.976946 15 6 0 6.260327 -1.767328 -0.678161 16 7 0 -6.072865 -3.073739 0.953921 17 7 0 4.035850 -1.537860 -1.829196 18 7 0 -6.283197 -1.265998 -0.478633 19 7 0 -4.463731 0.193431 -1.058147 20 7 0 -3.115718 -2.215456 1.229785 21 7 0 -2.376442 -0.431365 0.063793 22 8 0 -0.393388 3.421456 -1.641229 23 8 0 -2.947684 2.475667 -1.354019 24 8 0 6.837932 -2.199694 -1.814882 25 8 0 6.664636 -2.036785 0.430263 26 8 0 -0.320544 0.609937 0.254886 27 16 0 2.307043 0.820003 1.651250 28 1 0 2.975188 2.039716 3.587701 29 1 0 3.988262 2.512867 2.180850 30 1 0 4.258037 0.941953 3.012041 31 1 0 -6.403142 0.343198 -1.751516 32 1 0 -1.092415 -1.584619 1.349571 33 1 0 4.074377 -1.339488 0.901787 34 1 0 5.183883 0.023621 0.972982 35 1 0 3.573008 1.479031 -0.307914 36 1 0 2.523034 0.046840 -0.574686 37 1 0 1.740211 3.122075 1.038340 38 1 0 0.541276 2.318494 2.106095 39 1 0 0.978207 1.749688 -0.884885 40 1 0 -0.830895 3.693184 0.370329 41 1 0 -2.506418 2.164474 0.647891 42 1 0 -1.310613 0.398180 -1.550642 43 1 0 5.403632 -0.014158 -1.516563 44 1 0 -7.056142 -3.255299 0.823978 45 1 0 -5.533894 -3.647863 1.582004 46 1 0 4.354862 -1.562454 -2.793696 47 1 0 3.877440 -2.504667 -1.551909 48 1 0 -0.745171 4.312623 -1.752553 49 1 0 -3.702080 1.822339 -1.352508 50 1 0 7.608905 -2.739390 -1.565877 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2757476 0.0716295 0.0647824 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2709.4111583523 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.01212070 A.U. after 15 cycles Convg = 0.4119D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010667720 RMS 0.001646749 Step number 11 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00226 0.00240 0.00301 0.00347 Eigenvalues --- 0.00362 0.00400 0.00508 0.00678 0.01049 Eigenvalues --- 0.01389 0.01428 0.01756 0.01918 0.02097 Eigenvalues --- 0.02169 0.02217 0.02225 0.02303 0.02334 Eigenvalues --- 0.02371 0.02391 0.02625 0.02833 0.02906 Eigenvalues --- 0.03033 0.03311 0.03720 0.04004 0.04086 Eigenvalues --- 0.04131 0.04263 0.04294 0.04363 0.04515 Eigenvalues --- 0.04620 0.04797 0.05092 0.05150 0.05183 Eigenvalues --- 0.05261 0.05368 0.05477 0.05676 0.06087 Eigenvalues --- 0.06210 0.06595 0.06810 0.07182 0.07789 Eigenvalues --- 0.07846 0.07870 0.09019 0.09083 0.09154 Eigenvalues --- 0.10933 0.11901 0.12550 0.12973 0.13575 Eigenvalues --- 0.13764 0.13985 0.15414 0.15976 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16004 0.16007 Eigenvalues --- 0.16042 0.16152 0.16288 0.16405 0.16988 Eigenvalues --- 0.17667 0.17910 0.19266 0.19704 0.20507 Eigenvalues --- 0.22206 0.22436 0.23010 0.23627 0.23790 Eigenvalues --- 0.24627 0.24981 0.24999 0.25012 0.25302 Eigenvalues --- 0.25720 0.25894 0.26106 0.26439 0.26767 Eigenvalues --- 0.27380 0.27905 0.28318 0.28832 0.31043 Eigenvalues --- 0.33926 0.34256 0.34316 0.34321 0.34363 Eigenvalues --- 0.34469 0.34489 0.34628 0.34650 0.34760 Eigenvalues --- 0.34837 0.34863 0.34868 0.34941 0.35044 Eigenvalues --- 0.36217 0.37492 0.38721 0.39842 0.40465 Eigenvalues --- 0.41115 0.42837 0.43320 0.44019 0.44064 Eigenvalues --- 0.44147 0.44593 0.45392 0.50073 0.50938 Eigenvalues --- 0.51153 0.51602 0.52724 0.52862 0.53935 Eigenvalues --- 0.54663 0.57257 0.60882 0.61236 0.63102 Eigenvalues --- 0.64960 0.72692 0.85290 0.980431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.953 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.05624 -1.05624 Cosine: 0.953 > 0.500 Length: 1.202 GDIIS step was calculated using 2 of the last 11 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.216 Iteration 1 RMS(Cart)= 0.21353662 RMS(Int)= 0.02607230 Iteration 2 RMS(Cart)= 0.02498518 RMS(Int)= 0.00488292 Iteration 3 RMS(Cart)= 0.00471739 RMS(Int)= 0.00018086 Iteration 4 RMS(Cart)= 0.00011818 RMS(Int)= 0.00013790 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44116 0.00138 -0.00164 -0.00413 -0.00577 3.43539 R2 2.06360 0.00038 -0.00006 0.00001 -0.00006 2.06354 R3 2.06617 -0.00060 0.00023 0.00038 0.00061 2.06677 R4 2.06250 0.00005 -0.00016 -0.00044 -0.00061 2.06190 R5 2.51815 0.00099 -0.00086 -0.00192 -0.00281 2.51534 R6 2.53912 -0.00095 0.00002 -0.00038 -0.00038 2.53874 R7 2.04997 0.00144 -0.00036 -0.00053 -0.00089 2.04908 R8 2.47593 -0.00193 -0.00009 -0.00069 -0.00084 2.47509 R9 2.61833 0.00273 -0.00073 -0.00133 -0.00203 2.61630 R10 2.03764 0.00119 -0.00024 -0.00026 -0.00050 2.03714 R11 2.89558 -0.00168 0.00067 0.00131 0.00199 2.89757 R12 2.91957 -0.00181 -0.00009 -0.00104 -0.00114 2.91843 R13 2.07289 -0.00035 -0.00014 -0.00051 -0.00065 2.07224 R14 2.06528 0.00029 -0.00001 0.00011 0.00010 2.06538 R15 3.47762 0.00059 -0.00106 -0.00238 -0.00344 3.47419 R16 2.06624 0.00079 -0.00026 -0.00022 -0.00048 2.06576 R17 2.06911 -0.00085 -0.00013 -0.00084 -0.00096 2.06814 R18 2.86372 0.00330 -0.00289 -0.00462 -0.00751 2.85621 R19 3.50769 0.00054 -0.00176 -0.00420 -0.00596 3.50172 R20 2.07026 -0.00103 0.00049 0.00085 0.00134 2.07160 R21 2.06528 0.00091 -0.00034 -0.00055 -0.00089 2.06438 R22 2.67490 -0.00065 0.00011 -0.00015 -0.00002 2.67488 R23 2.63682 0.00076 0.00048 0.00125 0.00178 2.63860 R24 2.60996 0.00118 -0.00089 -0.00174 -0.00269 2.60727 R25 2.54033 0.00101 -0.00015 -0.00011 -0.00026 2.54006 R26 2.55068 -0.00136 -0.00015 -0.00057 -0.00074 2.54995 R27 2.54485 -0.00256 0.00124 0.00306 0.00432 2.54917 R28 2.60428 0.00510 -0.00028 -0.00014 -0.00034 2.60394 R29 2.93931 -0.00088 -0.00385 -0.01207 -0.01592 2.92340 R30 2.69505 0.00140 -0.00027 0.00089 0.00085 2.69589 R31 2.07317 0.00047 -0.00007 -0.00017 -0.00024 2.07292 R32 2.96364 -0.00362 -0.00042 -0.00422 -0.00487 2.95877 R33 2.65749 -0.00256 0.00082 0.00067 0.00149 2.65898 R34 2.06928 0.00216 -0.00027 0.00085 0.00058 2.06986 R35 2.92950 -0.00286 0.00060 -0.00133 -0.00080 2.92870 R36 2.61775 0.00007 -0.00164 -0.00483 -0.00647 2.61128 R37 2.08656 0.00022 0.00049 0.00131 0.00180 2.08836 R38 2.75620 -0.00167 0.00321 0.00727 0.01049 2.76669 R39 2.68049 0.00681 -0.00087 0.00048 -0.00028 2.68021 R40 2.08097 -0.00089 0.00053 0.00103 0.00156 2.08253 R41 2.89461 0.00219 -0.00119 -0.00233 -0.00352 2.89108 R42 2.76358 0.00037 -0.00005 -0.00014 -0.00019 2.76339 R43 2.07387 0.00033 -0.00001 0.00014 0.00013 2.07400 R44 2.54426 0.00084 -0.00126 -0.00319 -0.00445 2.53981 R45 2.28702 0.00085 0.00020 0.00057 0.00077 2.28779 R46 1.90542 0.00113 -0.00007 0.00004 -0.00003 1.90539 R47 1.90347 0.00121 -0.00005 0.00012 0.00007 1.90354 R48 1.92031 0.00087 -0.00019 -0.00022 -0.00041 1.91990 R49 1.92409 0.00077 -0.00015 -0.00018 -0.00033 1.92375 R50 1.82270 0.00372 -0.00072 0.00008 -0.00064 1.82206 R51 1.88590 -0.00439 0.00354 0.00927 0.01281 1.89870 R52 1.83962 0.00313 -0.00061 -0.00110 -0.00171 1.83791 A1 1.87085 0.00075 -0.00095 -0.00228 -0.00324 1.86761 A2 1.94656 -0.00202 0.00163 0.00248 0.00411 1.95067 A3 1.86846 0.00215 -0.00037 0.00096 0.00059 1.86905 A4 1.93092 0.00030 -0.00070 -0.00189 -0.00258 1.92833 A5 1.91237 -0.00117 0.00052 0.00083 0.00135 1.91372 A6 1.93258 0.00004 -0.00014 -0.00007 -0.00022 1.93237 A7 2.23067 0.00241 -0.00071 -0.00068 -0.00143 2.22924 A8 2.02624 -0.00099 0.00062 0.00136 0.00200 2.02823 A9 2.02627 -0.00141 0.00009 -0.00069 -0.00059 2.02568 A10 1.98241 0.00075 0.00066 0.00083 0.00155 1.98397 A11 2.18429 0.00012 -0.00055 -0.00040 -0.00101 2.18328 A12 2.11597 -0.00085 -0.00010 -0.00008 -0.00025 2.11572 A13 1.92043 -0.00220 0.00029 -0.00080 -0.00052 1.91991 A14 1.94468 -0.00091 0.00072 -0.00050 0.00022 1.94490 A15 1.94298 0.00166 -0.00091 -0.00010 -0.00102 1.94196 A16 1.88919 0.00149 0.00058 0.00228 0.00286 1.89205 A17 1.89913 0.00031 -0.00088 -0.00171 -0.00259 1.89654 A18 1.86552 -0.00025 0.00020 0.00091 0.00112 1.86664 A19 1.92405 0.00293 -0.00106 -0.00018 -0.00123 1.92282 A20 1.97190 -0.00044 -0.00109 -0.00411 -0.00520 1.96670 A21 1.91422 -0.00101 0.00056 0.00160 0.00215 1.91638 A22 1.89793 -0.00140 0.00272 0.00613 0.00885 1.90678 A23 1.82508 0.00005 0.00101 0.00401 0.00501 1.83009 A24 1.92496 -0.00008 -0.00198 -0.00681 -0.00882 1.91614 A25 1.93103 0.00344 -0.00076 0.00342 0.00266 1.93369 A26 1.93987 0.00056 -0.00200 -0.00517 -0.00719 1.93268 A27 1.95245 -0.00219 -0.00090 -0.00473 -0.00564 1.94681 A28 1.90938 -0.00257 0.00390 0.00659 0.01050 1.91988 A29 1.80218 0.00028 -0.00130 -0.00190 -0.00320 1.79899 A30 1.92416 0.00042 0.00130 0.00241 0.00367 1.92784 A31 2.02246 0.00086 0.00102 0.00302 0.00403 2.02649 A32 2.32538 -0.00233 -0.00070 -0.00288 -0.00367 2.32171 A33 1.93520 0.00147 -0.00025 0.00003 -0.00022 1.93498 A34 2.14245 -0.00042 -0.00023 -0.00096 -0.00120 2.14125 A35 2.07125 -0.00013 0.00038 0.00071 0.00108 2.07233 A36 2.06942 0.00056 -0.00015 0.00021 0.00004 2.06946 A37 2.20533 -0.00012 -0.00281 -0.00709 -0.01009 2.19524 A38 1.84104 -0.00178 0.00030 -0.00046 -0.00016 1.84088 A39 2.23673 0.00192 0.00256 0.00732 0.00957 2.24630 A40 2.00026 -0.00072 -0.00137 -0.00587 -0.00708 1.99318 A41 1.88366 0.00132 0.00145 0.00759 0.00917 1.89283 A42 1.91933 0.00047 -0.00024 0.00100 0.00070 1.92003 A43 1.89252 -0.00134 0.00078 -0.00134 -0.00085 1.89167 A44 1.85487 -0.00003 0.00108 0.00190 0.00300 1.85787 A45 1.91209 0.00027 -0.00181 -0.00357 -0.00533 1.90676 A46 1.79155 0.00092 -0.00006 0.00129 0.00062 1.79217 A47 1.86304 0.00061 -0.00807 -0.02539 -0.03305 1.82998 A48 1.94912 -0.00000 0.00252 0.01052 0.01316 1.96228 A49 2.01100 -0.00285 0.00625 0.01357 0.01990 2.03090 A50 1.89554 0.00082 -0.00047 0.00058 0.00018 1.89572 A51 1.94820 0.00052 -0.00012 -0.00030 -0.00068 1.94752 A52 1.77471 0.00322 -0.00333 -0.01067 -0.01474 1.75997 A53 1.93831 -0.00312 -0.00232 -0.00573 -0.00746 1.93085 A54 1.86579 0.00015 -0.00213 -0.00368 -0.00585 1.85994 A55 2.03006 -0.00115 0.00648 0.01639 0.02301 2.05306 A56 1.87985 -0.00187 -0.00112 -0.00388 -0.00511 1.87474 A57 1.96012 0.00282 0.00147 0.00477 0.00594 1.96606 A58 2.01524 0.00228 0.00215 0.00359 0.00573 2.02097 A59 1.83344 -0.00313 -0.00182 -0.00857 -0.01076 1.82269 A60 1.91022 -0.00098 0.00185 0.00426 0.00596 1.91618 A61 1.86713 0.00102 -0.00453 -0.00374 -0.00796 1.85916 A62 1.91720 -0.00052 0.00366 0.00737 0.01083 1.92803 A63 1.91710 0.00131 -0.00185 -0.00436 -0.00616 1.91094 A64 1.89779 0.00074 0.00026 0.00200 0.00227 1.90005 A65 1.93386 -0.00209 0.00022 -0.00087 -0.00066 1.93320 A66 1.90421 0.00070 -0.00083 -0.00181 -0.00264 1.90157 A67 1.99423 0.00131 0.00001 0.00165 0.00165 1.99588 A68 1.86030 -0.00053 0.00017 -0.00026 -0.00008 1.86022 A69 1.87034 -0.00009 0.00010 -0.00092 -0.00082 1.86951 A70 1.93988 -0.00134 0.00107 0.00228 0.00334 1.94322 A71 2.18001 0.00051 -0.00061 -0.00121 -0.00183 2.17818 A72 2.16330 0.00084 -0.00044 -0.00107 -0.00152 2.16178 A73 2.08007 -0.00008 0.00012 0.00026 0.00034 2.08042 A74 2.10779 -0.00002 -0.00018 -0.00056 -0.00077 2.10702 A75 2.09384 0.00011 -0.00010 -0.00025 -0.00039 2.09345 A76 1.92729 0.00010 -0.00011 -0.00057 -0.00067 1.92662 A77 1.94364 -0.00122 -0.00000 -0.00118 -0.00118 1.94245 A78 1.85912 0.00036 -0.00017 -0.00054 -0.00071 1.85841 A79 2.08105 -0.00181 -0.00001 -0.00063 -0.00070 2.08035 A80 1.95551 -0.00119 0.00214 0.00451 0.00668 1.96218 A81 1.82090 0.00023 -0.00014 -0.00005 -0.00020 1.82070 A82 1.84502 -0.00067 -0.00055 -0.00017 -0.00084 1.84417 A83 2.28096 -0.00999 -0.00242 -0.01034 -0.01318 2.26778 A84 2.15715 0.01067 0.00324 0.01084 0.01362 2.17077 A85 1.92854 -0.00447 0.00136 -0.00431 -0.00296 1.92558 A86 1.85306 0.00257 -0.00234 -0.00980 -0.01214 1.84092 A87 1.87742 -0.00019 0.00015 0.00014 0.00029 1.87771 A88 1.86262 0.00047 -0.00155 -0.00466 -0.00673 1.85589 A89 1.80179 0.00031 0.00080 0.00155 0.00233 1.80411 A90 1.76613 -0.00021 -0.00057 -0.00262 -0.00318 1.76294 A91 1.81196 0.00091 -0.00217 -0.00355 -0.00572 1.80624 D1 2.98059 0.00028 -0.00162 -0.00502 -0.00665 2.97395 D2 1.10863 -0.00071 0.00064 -0.00087 -0.00023 1.10840 D3 0.86459 0.00063 -0.00112 -0.00271 -0.00383 0.86077 D4 -1.00737 -0.00035 0.00114 0.00145 0.00259 -1.00478 D5 -1.25191 0.00039 -0.00168 -0.00473 -0.00642 -1.25833 D6 -3.12388 -0.00060 0.00057 -0.00057 -0.00000 -3.12388 D7 0.00484 0.00010 -0.00118 -0.00420 -0.00537 -0.00053 D8 3.14125 0.00046 -0.00268 -0.00676 -0.00949 3.13175 D9 -0.01279 0.00047 -0.00304 -0.00576 -0.00891 -0.02170 D10 3.13399 0.00011 -0.00153 -0.00321 -0.00480 3.12920 D11 -0.00634 0.00007 0.00108 0.00823 0.00924 0.00290 D12 -3.11390 -0.00039 0.00080 -0.00332 -0.00271 -3.11661 D13 0.01643 -0.00011 -0.00099 -0.01110 -0.01206 0.00438 D14 -3.13610 0.00044 0.00852 0.02293 0.03102 -3.10508 D15 3.12548 0.00035 -0.00072 -0.00006 -0.00064 3.12484 D16 -0.02705 0.00090 0.00878 0.03397 0.04243 0.01538 D17 2.96396 0.00007 0.02301 0.04472 0.06773 3.03169 D18 -1.19175 0.00010 0.02499 0.04964 0.07463 -1.11712 D19 0.96348 -0.00107 0.02206 0.03908 0.06115 1.02463 D20 0.86843 0.00025 0.02162 0.04272 0.06435 0.93277 D21 2.99591 0.00028 0.02361 0.04764 0.07124 3.06715 D22 -1.13206 -0.00089 0.02068 0.03708 0.05777 -1.07429 D23 -1.21232 0.00007 0.02149 0.04197 0.06346 -1.14885 D24 0.91516 0.00010 0.02348 0.04689 0.07036 0.98552 D25 3.07038 -0.00106 0.02055 0.03633 0.05689 3.12727 D26 3.06441 0.00067 -0.00403 -0.00413 -0.00816 3.05625 D27 -1.01321 0.00142 -0.00368 -0.00119 -0.00487 -1.01809 D28 1.04193 0.00051 -0.00393 -0.00394 -0.00787 1.03406 D29 -1.08995 -0.00086 -0.00260 -0.00379 -0.00639 -1.09635 D30 1.11561 -0.00011 -0.00225 -0.00085 -0.00310 1.11250 D31 -3.11243 -0.00102 -0.00250 -0.00360 -0.00610 -3.11854 D32 0.93132 -0.00019 -0.00251 -0.00240 -0.00491 0.92641 D33 3.13688 0.00056 -0.00216 0.00054 -0.00162 3.13526 D34 -1.09116 -0.00035 -0.00241 -0.00221 -0.00462 -1.09578 D35 1.13628 0.00015 -0.00425 -0.01330 -0.01755 1.11873 D36 2.97339 0.00030 -0.00528 -0.01673 -0.02202 2.95138 D37 -1.03440 -0.00030 -0.00403 -0.01219 -0.01622 -1.05061 D38 0.80271 -0.00015 -0.00506 -0.01562 -0.02068 0.78203 D39 -3.09063 0.00042 -0.00354 -0.00930 -0.01285 -3.10347 D40 -1.25352 0.00058 -0.00457 -0.01273 -0.01731 -1.27083 D41 3.05415 -0.00026 0.02257 0.03647 0.05894 3.11308 D42 0.94389 0.00095 0.02140 0.03648 0.05800 1.00189 D43 -1.14111 -0.00045 0.02286 0.03567 0.05853 -1.08258 D44 -1.10405 -0.00078 0.02564 0.04368 0.06919 -1.03486 D45 3.06887 0.00044 0.02447 0.04369 0.06826 3.13713 D46 0.98388 -0.00096 0.02593 0.04288 0.06878 1.05266 D47 1.05516 -0.00141 0.02518 0.03953 0.06461 1.11977 D48 -1.05510 -0.00020 0.02402 0.03954 0.06368 -0.99142 D49 -3.14010 -0.00160 0.02547 0.03873 0.06420 -3.07589 D50 2.82403 0.00113 0.00821 0.04408 0.05231 2.87633 D51 0.96005 0.00061 0.00816 0.04425 0.05241 1.01247 D52 0.68120 -0.00012 0.00859 0.04386 0.05245 0.73365 D53 -1.18278 -0.00064 0.00854 0.04404 0.05256 -1.13022 D54 -1.36748 0.00040 0.00603 0.03912 0.04516 -1.32232 D55 3.05173 -0.00012 0.00598 0.03929 0.04526 3.09699 D56 3.13166 0.00009 -0.00094 -0.00320 -0.00412 3.12754 D57 0.00269 -0.00024 0.00070 0.00097 0.00168 0.00437 D58 -0.03006 0.00019 0.00265 0.00929 0.01193 -0.01813 D59 3.12416 -0.00014 0.00429 0.01346 0.01773 -3.14130 D60 -0.01249 0.00092 -0.00561 -0.01222 -0.01768 -0.03017 D61 -3.14116 -0.00003 0.00299 0.00539 0.00832 -3.13283 D62 -3.13839 0.00089 -0.00839 -0.02191 -0.03019 3.11461 D63 0.01613 -0.00006 0.00021 -0.00430 -0.00418 0.01195 D64 -3.12852 -0.00011 -0.00426 -0.01429 -0.01837 3.13630 D65 -0.00631 -0.00002 -0.00078 -0.00224 -0.00291 -0.00921 D66 3.11816 -0.00004 -0.00450 -0.01290 -0.01741 3.10076 D67 0.03508 -0.00013 -0.00091 -0.00215 -0.00307 0.03201 D68 -0.03604 0.00028 -0.00614 -0.01706 -0.02319 -0.05923 D69 -3.11913 0.00019 -0.00255 -0.00631 -0.00885 -3.12798 D70 0.00076 -0.00022 0.00233 0.00643 0.00879 0.00955 D71 -3.12874 -0.00053 0.00390 0.01043 0.01436 -3.11439 D72 0.01665 -0.00102 0.00654 0.01415 0.02062 0.03727 D73 -3.14079 0.00011 -0.00395 -0.00752 -0.01162 3.13078 D74 -0.01874 0.00012 0.00043 0.00874 0.00919 -0.00955 D75 3.13281 -0.00023 -0.00802 -0.02208 -0.03062 3.10220 D76 3.13609 -0.00083 0.00914 0.02692 0.03643 -3.11067 D77 0.00446 -0.00117 0.00068 -0.00390 -0.00338 0.00108 D78 -2.15040 -0.00125 0.00842 0.02738 0.03586 -2.11454 D79 2.01095 0.00126 0.00498 0.02271 0.02765 2.03860 D80 -0.12280 0.00021 0.00896 0.03345 0.04236 -0.08044 D81 -0.04503 -0.00100 0.00995 0.03227 0.04232 -0.00270 D82 -2.16686 0.00151 0.00651 0.02760 0.03411 -2.13275 D83 1.98257 0.00046 0.01049 0.03834 0.04883 2.03140 D84 2.00924 -0.00137 0.00880 0.02842 0.03725 2.04649 D85 -0.11259 0.00114 0.00536 0.02375 0.02904 -0.08355 D86 -2.24634 0.00009 0.00933 0.03449 0.04375 -2.20259 D87 2.63976 -0.00045 -0.00331 -0.01092 -0.01423 2.62553 D88 0.46354 0.00043 -0.00302 -0.00767 -0.01079 0.45274 D89 -1.55386 0.00106 -0.00376 -0.00726 -0.01102 -1.56488 D90 -0.34342 -0.00040 -0.01223 -0.04218 -0.05436 -0.39778 D91 -2.51425 0.00061 -0.01671 -0.05223 -0.06895 -2.58320 D92 1.62524 -0.00106 -0.01568 -0.05221 -0.06796 1.55728 D93 1.67418 -0.00043 -0.01896 -0.06548 -0.08448 1.58970 D94 -0.49665 0.00058 -0.02344 -0.07552 -0.09906 -0.59572 D95 -2.64035 -0.00109 -0.02241 -0.07550 -0.09808 -2.73843 D96 -2.40915 -0.00122 -0.01487 -0.05510 -0.06981 -2.47896 D97 1.70320 -0.00020 -0.01936 -0.06514 -0.08439 1.61881 D98 -0.44050 -0.00188 -0.01832 -0.06512 -0.08341 -0.52390 D99 -2.68574 -0.00351 -0.09099 -0.34688 -0.43844 -3.12418 D100 1.62116 -0.00353 -0.08920 -0.33935 -0.42808 1.19309 D101 -0.55140 -0.00279 -0.09337 -0.35080 -0.44407 -0.99547 D102 2.69042 -0.00041 0.00564 0.03115 0.03668 2.72710 D103 0.63829 -0.00082 0.01129 0.03960 0.05066 0.68895 D104 -1.41916 -0.00018 0.01352 0.04725 0.06077 -1.35839 D105 -1.48495 -0.00263 0.00397 0.02537 0.02920 -1.45575 D106 2.74611 -0.00304 0.00963 0.03382 0.04318 2.78929 D107 0.68865 -0.00240 0.01186 0.04147 0.05329 0.74194 D108 0.73234 -0.00130 0.00988 0.04118 0.05107 0.78341 D109 -1.31979 -0.00171 0.01553 0.04963 0.06505 -1.25473 D110 2.90595 -0.00107 0.01776 0.05728 0.07516 2.98111 D111 3.01714 -0.00074 0.01902 0.06808 0.08682 3.10396 D112 0.99910 -0.00187 0.02068 0.07525 0.09634 1.09544 D113 -1.17777 -0.00079 0.01569 0.06265 0.07821 -1.09956 D114 -2.23728 -0.00068 -0.04108 -0.14802 -0.18897 -2.42625 D115 0.89167 -0.00014 -0.03023 -0.10879 -0.13884 0.75283 D116 -0.20410 -0.00257 -0.04521 -0.15921 -0.20454 -0.40864 D117 2.92485 -0.00202 -0.03436 -0.11998 -0.15441 2.77044 D118 1.87594 -0.00068 -0.04802 -0.16255 -0.21066 1.66527 D119 -1.27830 -0.00014 -0.03717 -0.12332 -0.16053 -1.43883 D120 -0.69608 0.00074 -0.00524 -0.02080 -0.02590 -0.72198 D121 -2.84638 -0.00077 -0.00433 -0.01841 -0.02278 -2.86916 D122 1.35670 -0.00147 -0.00500 -0.02266 -0.02773 1.32897 D123 3.13026 -0.00123 -0.00196 -0.01338 -0.01534 3.11492 D124 -0.01243 -0.00044 -0.00504 -0.01405 -0.01909 -0.03153 D125 0.96000 -0.00001 -0.00246 -0.01498 -0.01744 0.94256 D126 -2.18269 0.00078 -0.00554 -0.01565 -0.02119 -2.20388 D127 -1.10231 -0.00030 -0.00271 -0.01461 -0.01732 -1.11963 D128 2.03818 0.00048 -0.00579 -0.01528 -0.02107 2.01711 D129 2.82545 0.00016 0.00491 0.02045 0.02536 2.85081 D130 -1.39599 -0.00010 0.00464 0.01866 0.02330 -1.37269 D131 -1.30685 0.00048 0.00544 0.02366 0.02910 -1.27776 D132 0.75490 0.00022 0.00517 0.02187 0.02704 0.78193 D133 0.74974 0.00054 0.00573 0.02368 0.02941 0.77915 D134 2.81149 0.00028 0.00546 0.02190 0.02735 2.83884 D135 3.13469 0.00062 -0.00338 -0.00513 -0.00851 3.12618 D136 -0.00581 -0.00016 -0.00034 -0.00447 -0.00480 -0.01062 Item Value Threshold Converged? Maximum Force 0.010668 0.002500 NO RMS Force 0.001647 0.001667 YES Maximum Displacement 0.969010 0.010000 NO RMS Displacement 0.219362 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 10.097466 0.000000 3 C 6.748173 4.373402 0.000000 4 C 3.278069 10.493050 6.782780 0.000000 5 C 2.868847 9.272501 5.898071 1.533328 0.000000 6 C 2.832882 7.584286 4.975666 4.271838 2.898808 7 C 8.652984 2.680369 2.124358 8.863270 7.887417 8 C 10.004798 2.311873 3.526143 10.277149 9.292997 9 C 8.086874 2.237674 2.201285 8.355695 7.212790 10 C 4.187747 6.487904 4.227674 4.721073 3.234147 11 C 5.384747 5.883443 4.794307 6.185798 4.665035 12 C 6.349859 4.329397 3.804485 7.054617 5.610610 13 C 6.076714 4.370164 2.581191 6.228632 4.927230 14 C 4.711603 11.202734 7.656868 1.544368 2.521154 15 C 5.516831 12.532093 8.778212 2.500716 3.860088 16 N 10.824277 3.530354 4.297747 11.052003 10.190707 17 N 5.582503 10.444818 7.047862 2.474823 2.927650 18 N 10.637279 1.331061 4.438607 10.997068 9.888600 19 N 8.873529 1.343442 3.525035 9.232236 7.973912 20 N 7.899204 4.038092 1.309761 7.977934 7.170631 21 N 6.815096 3.575513 1.384485 6.979977 5.854283 22 O 6.066436 6.511124 5.734592 6.385507 4.875443 23 O 7.638841 3.872774 4.669388 8.191703 6.729318 24 O 6.776170 13.282069 9.672583 3.701683 4.892075 25 O 5.337754 12.982306 9.030475 2.760302 4.278550 26 O 4.696319 5.636074 2.814750 4.978213 3.694390 27 S 1.817933 8.576688 5.110982 2.770372 1.838460 28 H 1.091979 9.955933 6.753699 4.307094 3.812947 29 H 1.093690 10.546994 7.456613 3.480889 2.979460 30 H 1.091109 10.826797 7.195919 2.986793 3.116443 31 H 10.834132 1.084325 5.403440 11.283267 10.001396 32 H 5.989393 5.432961 1.078009 5.861857 5.116443 33 H 3.595436 10.324731 6.353950 1.096581 2.186893 34 H 2.872400 11.267723 7.556746 1.092950 2.182042 35 H 3.039563 9.638955 6.624729 2.199744 1.093154 36 H 3.799324 8.551005 5.243661 2.164651 1.094413 37 H 2.854173 8.348430 6.029636 4.477149 3.121754 38 H 3.061386 7.328468 4.825799 5.052602 3.811194 39 H 4.406877 7.055421 4.762360 4.249560 2.755493 40 H 5.294251 6.358182 5.458364 6.637510 5.131462 41 H 6.268966 4.280046 3.767565 7.411540 6.009143 42 H 6.573780 4.649610 3.145973 6.223568 4.954958 43 H 4.856456 11.534842 8.251543 2.165776 2.739731 44 H 11.772244 3.826400 5.282790 12.049120 11.165045 45 H 10.572778 4.355872 4.126277 10.731791 9.987015 46 H 6.430060 10.972845 7.803823 3.348817 3.742527 47 H 5.984925 10.477058 6.884413 2.847456 3.488046 48 H 6.881354 6.460962 6.319831 7.331752 5.822002 49 H 8.250361 2.874772 4.365087 8.760640 7.352223 50 H 7.334975 14.122827 10.401400 4.380842 5.690287 6 7 8 9 10 6 C 0.000000 7 C 6.607516 0.000000 8 C 7.912423 1.415486 0.000000 9 C 5.746063 1.396285 2.385959 0.000000 10 C 1.511443 5.717980 7.006463 4.700315 0.000000 11 C 2.568008 5.773226 6.880789 4.537753 1.546996 12 C 3.565762 4.367313 5.378823 3.070831 2.430700 13 C 3.551122 3.627976 4.865071 2.514036 2.277047 14 C 5.416025 9.679204 11.072453 9.130059 5.584447 15 C 6.722975 10.840540 12.229429 10.411381 7.022271 16 N 8.940922 2.421818 1.344144 3.644591 8.126691 17 N 5.638142 8.969487 10.319905 8.435591 5.418079 18 N 8.313084 2.379282 1.349374 2.679647 7.307675 19 N 6.308547 2.443712 2.813665 1.348963 5.161382 20 N 6.204143 1.379707 2.563635 2.285949 5.485732 21 N 4.564821 2.207951 3.528743 1.377946 3.541896 22 O 3.439206 6.660600 7.722093 5.355930 2.342820 23 O 4.816555 4.714677 5.456643 3.325423 3.603288 24 O 7.785139 11.675039 13.038231 11.222787 7.929870 25 O 6.978648 11.136191 12.528569 10.803537 7.475248 26 O 2.384230 4.453889 5.805946 3.608724 1.426606 27 S 1.853031 7.075568 8.463209 6.493254 2.776080 28 H 2.985007 8.538540 9.833693 8.018571 4.448259 29 H 3.000226 9.314054 10.661701 8.616585 4.330922 30 H 3.794979 9.186675 10.553880 8.737823 5.037807 31 H 8.217708 3.764490 3.273778 3.222164 7.089354 32 H 4.562676 3.174742 4.553832 3.227492 4.004071 33 H 4.620331 8.469643 9.873272 8.127262 5.026077 34 H 4.549068 9.642317 11.057044 9.133489 5.284210 35 H 2.931917 8.512218 9.893954 7.696946 3.307828 36 H 3.122295 7.189689 8.583340 6.505443 2.934194 37 H 1.096242 7.589439 8.862544 6.639803 2.158568 38 H 1.092425 6.324464 7.570696 5.550589 2.165755 39 H 2.149976 6.312290 7.611692 5.285247 1.096944 40 H 2.612053 6.355218 7.400165 5.158238 2.210428 41 H 3.620188 4.210689 5.165288 3.070633 2.878734 42 H 4.102915 4.102121 5.271568 2.992300 2.656343 43 H 5.471355 10.219802 11.607748 9.542248 5.653374 44 H 9.837517 3.324396 2.036103 4.422004 9.005472 45 H 8.909299 2.643458 2.050575 4.013839 8.191003 46 H 6.389681 9.639449 10.956330 9.054966 6.067957 47 H 6.124130 8.812188 10.142635 8.428824 5.885667 48 H 4.234914 6.987863 7.923020 5.624612 3.214071 49 H 5.478188 4.001870 4.582468 2.647881 4.272762 50 H 8.572387 12.424460 13.785324 12.034413 8.794798 11 12 13 14 15 11 C 0.000000 12 C 1.565715 0.000000 13 C 2.401246 1.549802 0.000000 14 C 6.948317 7.845299 6.967916 0.000000 15 C 8.426761 9.294048 8.358963 1.529895 0.000000 16 N 8.120755 6.650659 6.040716 11.863415 12.922096 17 N 6.720548 7.428494 6.397205 1.462323 2.514795 18 N 6.897666 5.336255 5.139057 11.747637 12.993101 19 N 4.591532 3.044500 3.052060 9.938254 11.297352 20 N 5.904117 4.725388 3.676158 8.842512 9.893238 21 N 3.737663 2.553426 1.464067 7.785767 9.062908 22 O 1.407069 2.527412 3.184188 6.860472 8.383242 23 O 2.425995 1.381830 2.509543 8.833239 10.318688 24 O 9.259855 10.130148 9.174483 2.375568 1.344011 25 O 8.938587 9.775775 8.839332 2.433183 1.210646 26 O 2.412577 2.347160 1.418305 5.891571 7.242340 27 S 4.211646 4.982627 4.438215 4.162734 5.268207 28 H 5.484026 6.336703 6.205751 5.775254 6.558506 29 H 5.378524 6.553443 6.440374 4.705495 5.559603 30 H 6.341185 7.239071 6.800017 4.429391 4.958344 31 H 6.284779 4.785168 5.075182 11.951598 13.324211 32 H 4.897662 4.221123 2.890090 6.779162 7.827028 33 H 6.557219 7.217661 6.228210 2.158019 2.737116 34 H 6.702161 7.676572 6.988483 2.158686 2.659598 35 H 4.520534 5.704882 5.273453 2.829561 4.199698 36 H 4.354854 5.119821 4.249024 2.744117 4.177609 37 H 2.825670 4.133854 4.369686 5.514022 6.817690 38 H 2.873947 3.562200 3.705269 6.320698 7.546485 39 H 2.134819 3.123781 2.773430 4.858267 6.355878 40 H 1.095320 2.178564 3.279597 7.516026 8.956162 41 H 2.158573 1.105110 2.155997 8.370305 9.764866 42 H 2.772055 2.184676 1.102027 6.725940 8.144455 43 H 6.881963 7.943277 7.238102 1.097516 2.122152 44 H 8.895858 7.385268 6.890410 12.851154 13.919733 45 H 8.367921 6.979077 6.210685 11.566421 12.537529 46 H 7.251043 7.993854 7.008213 2.050777 2.840998 47 H 7.244342 7.783070 6.604392 2.063000 2.651842 48 H 1.962680 2.791105 3.746713 7.776882 9.300554 49 H 3.281393 1.913102 2.686411 9.423375 10.877889 50 H 10.155661 11.015477 10.036703 3.216874 1.882053 16 17 18 19 20 16 N 0.000000 17 N 11.105240 0.000000 18 N 2.315686 10.972236 0.000000 19 N 4.156336 9.220607 2.401022 0.000000 20 N 3.085226 8.187429 3.719933 3.583802 0.000000 21 N 4.629536 7.153767 4.037128 2.458255 2.255759 22 O 9.000299 6.536343 7.626742 5.234943 6.855208 23 O 6.793854 8.297176 5.085980 2.725539 5.390770 24 O 13.736559 2.873410 13.766231 12.056171 10.770236 25 O 13.148273 3.507763 13.369475 11.769064 10.098507 26 O 6.850464 5.534475 6.277107 4.355765 4.092617 27 S 9.316100 4.581050 9.109253 7.332459 6.327884 28 H 10.622886 6.583643 10.456919 8.791926 7.821229 29 H 11.561962 5.666996 11.195654 9.282949 8.659649 30 H 11.285858 5.441970 11.283747 9.620745 8.305158 31 H 4.369731 11.184845 2.054836 2.064133 5.121249 32 H 5.205839 6.244186 5.512310 4.511787 2.121563 33 H 10.539866 2.738046 10.702333 9.123252 7.463241 34 H 11.824237 3.404980 11.778889 10.001361 8.744089 35 H 10.875325 3.356246 10.371767 8.309224 7.924440 36 H 9.494253 2.558257 9.164066 7.262101 6.515012 37 H 9.935711 5.890220 9.169162 7.062599 7.260332 38 H 8.553906 6.568273 7.986274 6.133692 5.942167 39 H 8.732046 4.590670 7.904344 5.713247 6.048247 40 H 8.624412 7.466041 7.371100 5.146440 6.510280 41 H 6.378878 8.073966 5.168449 3.134502 4.562760 42 H 6.446992 5.974526 5.471864 3.360505 4.189987 43 H 12.482470 2.070645 12.184429 10.235012 9.487165 44 H 1.008291 12.073553 2.500770 4.703954 4.089041 45 H 1.007310 10.837868 3.236805 4.776980 2.824129 46 H 11.766278 1.015969 11.546080 9.755625 8.929374 47 H 10.824423 1.018007 10.889008 9.312160 7.932423 48 H 9.239088 7.437853 7.663721 5.271229 7.349924 49 H 5.925550 8.809648 4.112144 1.795358 4.868773 50 H 14.430293 3.776541 14.561422 12.911131 11.462817 21 22 23 24 25 21 N 0.000000 22 O 4.618559 0.000000 23 O 3.295747 2.780469 0.000000 24 O 9.909191 9.048389 11.050584 0.000000 25 O 9.442177 9.055127 10.894619 2.255042 0.000000 26 O 2.310008 3.347065 3.607586 8.172993 7.625213 27 S 5.165712 4.928511 6.286763 6.456460 5.347761 28 H 6.832486 6.349411 7.646923 7.837289 6.304730 29 H 7.357503 5.865922 7.751734 6.726853 5.498734 30 H 7.433471 6.986046 8.547162 6.267032 4.578617 31 H 4.491372 6.782070 4.043298 14.040814 13.821644 32 H 2.150854 5.822347 5.259790 8.762614 8.020376 33 H 6.760763 6.906787 8.403406 3.969027 2.737163 34 H 7.757873 6.947406 8.853720 3.929921 2.583170 35 H 6.384901 4.518264 6.725550 5.104843 4.720727 36 H 5.162240 4.482865 6.158488 5.048809 4.756852 37 H 5.514352 3.397867 5.230362 7.832572 7.110067 38 H 4.478717 4.026423 4.864821 8.674818 7.678309 39 H 4.105729 2.241722 4.063060 7.145009 6.952640 40 H 4.455009 2.076898 2.940996 9.854423 9.384874 41 H 2.686668 3.383230 2.075269 10.699581 10.127711 42 H 2.118099 3.056262 2.697289 8.821978 8.755661 43 H 8.215328 6.629211 8.856884 2.639006 3.069020 44 H 5.519007 9.748744 7.398506 14.720896 14.154570 45 H 4.752099 9.296842 7.293853 13.371139 12.695725 46 H 7.823069 6.883323 8.744391 2.722666 3.985099 47 H 7.167888 7.176292 8.679745 2.993976 3.468028 48 H 5.096488 0.964194 2.609252 9.929534 9.989876 49 H 3.008360 3.741529 1.004751 11.615440 11.426359 50 H 10.716004 9.986247 11.967649 0.972581 2.313735 26 27 28 29 30 26 O 0.000000 27 S 3.029008 0.000000 28 H 4.874928 2.378761 0.000000 29 H 5.127590 2.444493 1.795690 0.000000 30 H 5.387189 2.379316 1.784424 1.797484 0.000000 31 H 6.394355 9.352100 10.685173 11.209646 11.617378 32 H 2.602092 4.348080 6.072137 6.756082 6.329797 33 H 4.976252 2.918232 4.492281 4.082306 3.150104 34 H 5.668857 3.024579 3.920946 2.971433 2.368997 35 H 4.139543 2.429019 3.991976 2.747305 3.454113 36 H 3.174614 2.368426 4.635337 3.983533 4.084061 37 H 3.344370 2.454607 3.067179 2.613150 3.890259 38 H 2.635744 2.354350 2.814740 3.409980 4.032679 39 H 2.066480 2.977133 4.902527 4.411041 5.157053 40 H 3.147680 4.441334 5.227123 5.217030 6.330458 41 H 2.662528 5.050284 6.068896 6.561595 7.174586 42 H 2.066148 4.872779 6.857722 6.849179 7.248366 43 H 6.204555 4.484435 5.942914 4.598976 4.704869 44 H 7.768060 10.281218 11.540950 12.497923 12.254239 45 H 6.845127 9.089628 10.378412 11.375617 10.947718 46 H 6.267854 5.481604 7.455150 6.398971 6.312376 47 H 5.764014 4.910705 6.935900 6.228889 5.736144 48 H 4.132406 5.826525 7.093362 6.633519 7.838825 49 H 3.962641 6.826896 8.211005 8.464876 9.117156 50 H 9.000702 7.149445 8.371717 7.315222 6.714104 31 32 33 34 35 31 H 0.000000 32 H 6.447289 0.000000 33 H 11.185054 5.355407 0.000000 34 H 12.049697 6.627081 1.759512 0.000000 35 H 10.279192 5.945108 3.108291 2.539355 0.000000 36 H 9.283528 4.514348 2.532366 3.080131 1.789609 37 H 8.890648 5.641280 5.041206 4.592439 2.766619 38 H 7.976807 4.496602 5.254188 5.244871 3.947809 39 H 7.627906 4.456159 4.683720 4.912104 2.706413 40 H 6.695451 5.561711 7.051869 6.999621 4.889951 41 H 4.778116 4.224034 7.505032 7.940601 6.159748 42 H 5.274545 3.398058 6.278152 7.080821 5.250324 43 H 12.212329 7.443706 3.060866 2.496318 2.600876 44 H 4.473823 6.208251 11.546105 12.820969 11.826401 45 H 5.270714 4.891646 10.136444 11.489076 10.748245 46 H 11.660263 7.063349 3.710395 4.169811 3.957525 47 H 11.275688 6.031991 2.708385 3.793083 4.127205 48 H 6.578624 6.531276 7.868762 7.866886 5.411744 49 H 3.058398 5.124638 8.864194 9.464671 7.462258 50 H 14.906760 9.456284 4.533821 4.462847 5.934398 36 37 38 39 40 36 H 0.000000 37 H 3.534340 0.000000 38 H 4.048733 1.797844 0.000000 39 H 2.290887 2.498396 3.069155 0.000000 40 H 5.029878 2.634799 2.652120 2.927116 0.000000 41 H 5.650875 4.246312 3.278589 3.801510 2.295742 42 H 4.113392 4.805266 4.490156 2.714945 3.812426 43 H 3.068883 5.359187 6.449844 4.841844 7.391890 44 H 10.462345 10.810151 9.424355 9.620201 9.365173 45 H 9.318430 9.947336 8.518366 8.786089 8.885267 46 H 3.351799 6.547827 7.371316 5.139394 8.025854 47 H 3.050885 6.516170 6.964613 5.156808 8.025695 48 H 5.442597 4.112728 4.695962 3.205090 2.335293 49 H 6.721078 6.014698 5.421282 4.780322 3.781201 50 H 5.908286 8.623293 9.419413 8.049484 10.724540 41 42 43 44 45 41 H 0.000000 42 H 3.069980 0.000000 43 H 8.517850 6.955783 0.000000 44 H 7.094280 7.273993 13.456740 0.000000 45 H 6.689127 6.643164 12.254766 1.745087 0.000000 46 H 8.724802 6.461612 2.272009 12.714418 11.536921 47 H 8.384204 6.202221 2.922887 11.796469 10.483607 48 H 3.595689 3.619184 7.494442 9.916811 9.628399 49 H 2.321362 2.919483 9.536265 6.475485 6.497557 50 H 11.547938 9.715483 3.508349 15.418813 14.017767 46 47 48 49 50 46 H 0.000000 47 H 1.629508 0.000000 48 H 7.730684 8.089771 0.000000 49 H 9.279996 9.095310 3.600022 0.000000 50 H 3.651958 3.752094 10.873885 12.518285 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.392871 1.329827 2.882330 2 6 0 -5.914338 0.110309 -0.838885 3 6 0 -2.181582 -1.685227 0.564408 4 6 0 4.490884 -0.480935 0.380082 5 6 0 3.298645 0.455768 0.151502 6 6 0 1.115971 1.963317 1.320398 7 6 0 -4.288187 -1.696438 0.290574 8 6 0 -5.681903 -1.932778 0.217774 9 6 0 -3.841586 -0.485635 -0.242451 10 6 0 0.311625 1.692989 0.069634 11 6 0 -0.711791 2.799838 -0.277783 12 6 0 -2.071442 2.023429 -0.276927 13 6 0 -1.580138 0.575053 -0.527355 14 6 0 5.259243 -0.690612 -0.943070 15 6 0 6.509079 -1.527008 -0.662126 16 7 0 -6.251738 -3.060754 0.675685 17 7 0 4.379924 -1.246678 -1.970679 18 7 0 -6.469551 -0.997574 -0.353028 19 7 0 -4.613343 0.445338 -0.840266 20 7 0 -3.234324 -2.428978 0.796882 21 7 0 -2.474648 -0.489345 -0.068662 22 8 0 -0.284370 3.309941 -1.517521 23 8 0 -2.945656 2.571558 -1.196034 24 8 0 7.199824 -1.768066 -1.789570 25 8 0 6.844828 -1.921598 0.432055 26 8 0 -0.394588 0.465689 0.243424 27 16 0 2.273585 0.560264 1.674087 28 1 0 2.792790 1.579287 3.759878 29 1 0 3.871230 2.226516 2.478254 30 1 0 4.140013 0.580921 3.149610 31 1 0 -6.590697 0.824528 -1.295162 32 1 0 -1.166631 -1.954073 0.808742 33 1 0 4.165661 -1.460448 0.750587 34 1 0 5.179698 -0.071716 1.123464 35 1 0 3.604259 1.461992 -0.146991 36 1 0 2.633129 0.030649 -0.606193 37 1 0 1.679033 2.899062 1.225055 38 1 0 0.480248 1.989037 2.208422 39 1 0 0.980599 1.605938 -0.795341 40 1 0 -0.755915 3.583090 0.486610 41 1 0 -2.458632 2.067188 0.757209 42 1 0 -1.338537 0.442265 -1.594342 43 1 0 5.609595 0.282649 -1.309892 44 1 0 -7.254146 -3.159241 0.629549 45 1 0 -5.696118 -3.775155 1.117941 46 1 0 4.793283 -1.129672 -2.891350 47 1 0 4.244856 -2.247162 -1.839809 48 1 0 -0.865206 4.024231 -1.804032 49 1 0 -3.769844 1.998212 -1.157129 50 1 0 7.985320 -2.287956 -1.547447 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3006473 0.0678688 0.0623606 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2700.8715826782 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.01558099 A.U. after 15 cycles Convg = 0.4164D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010626201 RMS 0.002111449 Step number 12 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.98D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00197 0.00227 0.00240 0.00302 0.00347 Eigenvalues --- 0.00364 0.00385 0.00529 0.00674 0.01065 Eigenvalues --- 0.01389 0.01428 0.01759 0.01907 0.02097 Eigenvalues --- 0.02168 0.02217 0.02225 0.02305 0.02335 Eigenvalues --- 0.02369 0.02391 0.02627 0.02834 0.02912 Eigenvalues --- 0.03085 0.03320 0.03724 0.03997 0.04046 Eigenvalues --- 0.04110 0.04259 0.04297 0.04365 0.04497 Eigenvalues --- 0.04637 0.04797 0.04961 0.05151 0.05193 Eigenvalues --- 0.05286 0.05381 0.05420 0.05702 0.06053 Eigenvalues --- 0.06349 0.06588 0.06849 0.07159 0.07793 Eigenvalues --- 0.07812 0.07862 0.08996 0.09064 0.09221 Eigenvalues --- 0.11646 0.11886 0.12549 0.13010 0.13549 Eigenvalues --- 0.13737 0.14030 0.15458 0.15968 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16045 0.16096 0.16334 0.16354 0.16961 Eigenvalues --- 0.17628 0.17918 0.19317 0.19645 0.20493 Eigenvalues --- 0.22213 0.22551 0.22932 0.23590 0.23785 Eigenvalues --- 0.24618 0.24956 0.24997 0.25009 0.25252 Eigenvalues --- 0.25716 0.25901 0.26125 0.26560 0.26807 Eigenvalues --- 0.27320 0.27820 0.28316 0.28788 0.31011 Eigenvalues --- 0.33932 0.34263 0.34314 0.34321 0.34362 Eigenvalues --- 0.34456 0.34483 0.34627 0.34648 0.34772 Eigenvalues --- 0.34842 0.34866 0.34869 0.34935 0.35027 Eigenvalues --- 0.36140 0.37210 0.38673 0.39833 0.40275 Eigenvalues --- 0.40958 0.42034 0.43144 0.44012 0.44021 Eigenvalues --- 0.44089 0.44571 0.45852 0.50077 0.50935 Eigenvalues --- 0.51156 0.51594 0.52242 0.52868 0.54036 Eigenvalues --- 0.54455 0.56913 0.61235 0.61244 0.63142 Eigenvalues --- 0.65006 0.72741 0.85324 0.980141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.62147 -0.62147 Cosine: 0.937 > 0.500 Length: 1.067 GDIIS step was calculated using 2 of the last 12 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.24019713 RMS(Int)= 0.02543282 Iteration 2 RMS(Cart)= 0.02850214 RMS(Int)= 0.00392106 Iteration 3 RMS(Cart)= 0.00388233 RMS(Int)= 0.00021993 Iteration 4 RMS(Cart)= 0.00007885 RMS(Int)= 0.00020484 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020484 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43539 0.00247 -0.00280 -0.00013 -0.00293 3.43247 R2 2.06354 0.00046 -0.00003 0.00064 0.00061 2.06415 R3 2.06677 -0.00078 0.00030 -0.00040 -0.00011 2.06667 R4 2.06190 0.00018 -0.00029 -0.00016 -0.00046 2.06144 R5 2.51534 0.00185 -0.00137 -0.00003 -0.00144 2.51390 R6 2.53874 -0.00114 -0.00018 -0.00097 -0.00118 2.53756 R7 2.04908 0.00176 -0.00043 0.00194 0.00150 2.05058 R8 2.47509 -0.00202 -0.00041 -0.00350 -0.00396 2.47113 R9 2.61630 0.00376 -0.00099 0.00287 0.00195 2.61825 R10 2.03714 0.00160 -0.00024 0.00212 0.00187 2.03901 R11 2.89757 -0.00180 0.00097 0.00047 0.00144 2.89901 R12 2.91843 -0.00189 -0.00055 -0.00386 -0.00442 2.91402 R13 2.07224 -0.00021 -0.00032 -0.00065 -0.00096 2.07128 R14 2.06538 0.00012 0.00005 -0.00035 -0.00030 2.06508 R15 3.47419 0.00144 -0.00167 -0.00149 -0.00317 3.47102 R16 2.06576 0.00110 -0.00023 0.00114 0.00091 2.06667 R17 2.06814 -0.00081 -0.00047 -0.00130 -0.00177 2.06637 R18 2.85621 0.00606 -0.00365 0.00226 -0.00139 2.85483 R19 3.50172 0.00092 -0.00290 -0.01012 -0.01302 3.48870 R20 2.07160 -0.00152 0.00065 -0.00057 0.00008 2.07168 R21 2.06438 0.00135 -0.00043 0.00163 0.00120 2.06559 R22 2.67488 -0.00084 -0.00001 -0.00080 -0.00079 2.67409 R23 2.63860 0.00061 0.00087 0.00164 0.00254 2.64113 R24 2.60727 0.00231 -0.00131 0.00075 -0.00068 2.60659 R25 2.54006 0.00106 -0.00013 0.00121 0.00108 2.54115 R26 2.54995 -0.00131 -0.00036 -0.00140 -0.00179 2.54816 R27 2.54917 -0.00363 0.00210 -0.00017 0.00195 2.55112 R28 2.60394 0.00595 -0.00016 0.00671 0.00665 2.61059 R29 2.92340 0.00242 -0.00774 -0.00063 -0.00830 2.91510 R30 2.69589 0.00236 0.00041 0.00098 0.00153 2.69743 R31 2.07292 0.00031 -0.00012 0.00074 0.00062 2.07355 R32 2.95877 -0.00587 -0.00237 -0.01913 -0.02160 2.93717 R33 2.65898 -0.00286 0.00072 -0.00076 -0.00004 2.65894 R34 2.06986 0.00306 0.00028 0.00557 0.00585 2.07571 R35 2.92870 -0.00356 -0.00039 -0.00366 -0.00411 2.92459 R36 2.61128 0.00204 -0.00314 -0.00007 -0.00321 2.60807 R37 2.08836 -0.00055 0.00087 -0.00075 0.00013 2.08848 R38 2.76669 -0.00527 0.00510 -0.00398 0.00112 2.76781 R39 2.68021 0.00865 -0.00014 0.00990 0.00974 2.68995 R40 2.08253 -0.00152 0.00076 -0.00156 -0.00080 2.08173 R41 2.89108 0.00309 -0.00171 0.00164 -0.00007 2.89101 R42 2.76339 0.00050 -0.00009 0.00107 0.00098 2.76437 R43 2.07400 0.00045 0.00006 0.00071 0.00077 2.07477 R44 2.53981 0.00260 -0.00216 -0.00166 -0.00382 2.53599 R45 2.28779 0.00095 0.00037 0.00010 0.00047 2.28826 R46 1.90539 0.00114 -0.00001 0.00128 0.00126 1.90666 R47 1.90354 0.00126 0.00003 0.00148 0.00152 1.90506 R48 1.91990 0.00115 -0.00020 0.00123 0.00103 1.92093 R49 1.92375 0.00101 -0.00016 0.00132 0.00115 1.92491 R50 1.82206 0.00695 -0.00031 0.00815 0.00784 1.82990 R51 1.89870 -0.00721 0.00622 0.00041 0.00663 1.90533 R52 1.83791 0.00398 -0.00083 0.00237 0.00154 1.83945 A1 1.86761 0.00100 -0.00157 0.00106 -0.00051 1.86710 A2 1.95067 -0.00242 0.00200 -0.00234 -0.00034 1.95033 A3 1.86905 0.00249 0.00029 0.00828 0.00855 1.87760 A4 1.92833 0.00042 -0.00126 -0.00212 -0.00338 1.92495 A5 1.91372 -0.00148 0.00066 -0.00441 -0.00376 1.90996 A6 1.93237 0.00006 -0.00010 -0.00024 -0.00036 1.93201 A7 2.22924 0.00286 -0.00069 0.00487 0.00414 2.23338 A8 2.02823 -0.00127 0.00097 -0.00173 -0.00075 2.02748 A9 2.02568 -0.00158 -0.00029 -0.00315 -0.00342 2.02226 A10 1.98397 0.00035 0.00076 0.00198 0.00286 1.98683 A11 2.18328 0.00038 -0.00049 0.00119 0.00058 2.18386 A12 2.11572 -0.00072 -0.00012 -0.00300 -0.00325 2.11247 A13 1.91991 -0.00226 -0.00025 -0.00316 -0.00342 1.91650 A14 1.94490 -0.00096 0.00011 -0.00586 -0.00575 1.93915 A15 1.94196 0.00181 -0.00050 0.00424 0.00374 1.94571 A16 1.89205 0.00147 0.00139 0.00377 0.00515 1.89720 A17 1.89654 0.00035 -0.00126 0.00036 -0.00090 1.89564 A18 1.86664 -0.00031 0.00054 0.00091 0.00145 1.86810 A19 1.92282 0.00456 -0.00060 0.01389 0.01324 1.93606 A20 1.96670 -0.00032 -0.00253 -0.00254 -0.00514 1.96156 A21 1.91638 -0.00149 0.00105 -0.00252 -0.00165 1.91473 A22 1.90678 -0.00253 0.00430 -0.00150 0.00282 1.90961 A23 1.83009 -0.00052 0.00244 0.00869 0.01107 1.84117 A24 1.91614 0.00029 -0.00429 -0.01531 -0.01966 1.89647 A25 1.93369 0.00360 0.00129 0.00140 0.00270 1.93639 A26 1.93268 0.00142 -0.00350 0.00182 -0.00170 1.93097 A27 1.94681 -0.00233 -0.00274 -0.00822 -0.01098 1.93583 A28 1.91988 -0.00366 0.00511 -0.00290 0.00221 1.92209 A29 1.79899 0.00069 -0.00155 0.00681 0.00526 1.80425 A30 1.92784 0.00016 0.00179 0.00132 0.00306 1.93089 A31 2.02649 0.00068 0.00196 0.00338 0.00534 2.03182 A32 2.32171 -0.00258 -0.00179 -0.00658 -0.00853 2.31318 A33 1.93498 0.00191 -0.00011 0.00325 0.00306 1.93804 A34 2.14125 -0.00033 -0.00058 -0.00163 -0.00223 2.13901 A35 2.07233 -0.00041 0.00053 0.00031 0.00086 2.07319 A36 2.06946 0.00074 0.00002 0.00141 0.00141 2.07087 A37 2.19524 0.00102 -0.00490 -0.00402 -0.00906 2.18619 A38 1.84088 -0.00231 -0.00008 -0.00374 -0.00369 1.83719 A39 2.24630 0.00133 0.00465 0.00772 0.01210 2.25840 A40 1.99318 0.00014 -0.00344 -0.00379 -0.00720 1.98598 A41 1.89283 0.00149 0.00446 -0.00374 0.00068 1.89351 A42 1.92003 0.00040 0.00034 0.00815 0.00847 1.92850 A43 1.89167 -0.00225 -0.00041 -0.00672 -0.00728 1.88439 A44 1.85787 -0.00016 0.00146 0.00376 0.00527 1.86313 A45 1.90676 0.00032 -0.00259 0.00254 -0.00000 1.90676 A46 1.79217 0.00070 0.00030 0.00440 0.00427 1.79643 A47 1.82998 0.00425 -0.01607 0.01736 0.00152 1.83151 A48 1.96228 -0.00074 0.00640 0.01187 0.01816 1.98044 A49 2.03090 -0.00663 0.00967 -0.03695 -0.02729 2.00361 A50 1.89572 0.00183 0.00009 0.00960 0.00954 1.90526 A51 1.94752 0.00060 -0.00033 -0.00426 -0.00476 1.94276 A52 1.75997 0.00478 -0.00716 0.00548 -0.00213 1.75785 A53 1.93085 -0.00353 -0.00363 -0.02092 -0.02413 1.90672 A54 1.85994 0.00030 -0.00284 0.00870 0.00587 1.86581 A55 2.05306 -0.00217 0.01118 -0.00295 0.00809 2.06115 A56 1.87474 -0.00238 -0.00248 -0.00780 -0.01028 1.86445 A57 1.96606 0.00326 0.00289 0.01724 0.02002 1.98608 A58 2.02097 0.00127 0.00278 0.00052 0.00330 2.02428 A59 1.82269 -0.00372 -0.00523 -0.00916 -0.01462 1.80807 A60 1.91618 -0.00035 0.00290 0.00031 0.00310 1.91928 A61 1.85916 0.00243 -0.00387 -0.00044 -0.00413 1.85503 A62 1.92803 -0.00108 0.00526 0.00169 0.00685 1.93488 A63 1.91094 0.00151 -0.00299 0.00705 0.00405 1.91499 A64 1.90005 0.00066 0.00110 0.00376 0.00487 1.90492 A65 1.93320 -0.00221 -0.00032 -0.00549 -0.00583 1.92737 A66 1.90157 0.00083 -0.00128 -0.00010 -0.00141 1.90016 A67 1.99588 0.00148 0.00080 0.00356 0.00437 2.00025 A68 1.86022 -0.00058 -0.00004 0.00143 0.00140 1.86162 A69 1.86951 -0.00013 -0.00040 -0.00315 -0.00357 1.86594 A70 1.94322 -0.00194 0.00162 -0.00124 0.00038 1.94360 A71 2.17818 0.00075 -0.00089 0.00021 -0.00068 2.17750 A72 2.16178 0.00120 -0.00074 0.00105 0.00031 2.16208 A73 2.08042 -0.00012 0.00017 0.00005 0.00019 2.08061 A74 2.10702 0.00003 -0.00037 -0.00043 -0.00084 2.10618 A75 2.09345 0.00011 -0.00019 0.00014 -0.00008 2.09337 A76 1.92662 0.00018 -0.00033 -0.00108 -0.00142 1.92520 A77 1.94245 -0.00137 -0.00057 -0.00764 -0.00823 1.93422 A78 1.85841 0.00039 -0.00035 -0.00171 -0.00208 1.85632 A79 2.08035 -0.00203 -0.00034 -0.00393 -0.00433 2.07602 A80 1.96218 -0.00208 0.00324 -0.00052 0.00280 1.96498 A81 1.82070 0.00027 -0.00010 -0.00074 -0.00084 1.81986 A82 1.84417 -0.00022 -0.00041 -0.00065 -0.00132 1.84286 A83 2.26778 -0.01042 -0.00641 -0.02915 -0.03614 2.23163 A84 2.17077 0.01063 0.00662 0.02883 0.03453 2.20530 A85 1.92558 -0.00736 -0.00144 -0.02832 -0.02976 1.89582 A86 1.84092 0.00214 -0.00590 -0.00258 -0.00848 1.83244 A87 1.87771 -0.00012 0.00014 -0.00059 -0.00044 1.87727 A88 1.85589 0.00054 -0.00327 0.00010 -0.00353 1.85237 A89 1.80411 0.00044 0.00113 0.00676 0.00782 1.81194 A90 1.76294 -0.00001 -0.00155 -0.00331 -0.00481 1.75813 A91 1.80624 0.00095 -0.00278 -0.01359 -0.01635 1.78990 D1 2.97395 0.00038 -0.00323 -0.01408 -0.01732 2.95663 D2 1.10840 -0.00075 -0.00011 -0.00046 -0.00057 1.10783 D3 0.86077 0.00066 -0.00186 -0.01076 -0.01262 0.84814 D4 -1.00478 -0.00047 0.00126 0.00286 0.00413 -1.00065 D5 -1.25833 0.00042 -0.00312 -0.01449 -0.01762 -1.27595 D6 -3.12388 -0.00071 -0.00000 -0.00087 -0.00087 -3.12474 D7 -0.00053 0.00011 -0.00261 -0.00272 -0.00532 -0.00585 D8 3.13175 0.00049 -0.00461 -0.00422 -0.00890 3.12285 D9 -0.02170 0.00061 -0.00433 0.00257 -0.00189 -0.02359 D10 3.12920 0.00023 -0.00233 0.00406 0.00167 3.13086 D11 0.00290 -0.00002 0.00449 -0.00641 -0.00207 0.00083 D12 -3.11661 -0.00070 -0.00132 -0.01512 -0.01707 -3.13368 D13 0.00438 -0.00014 -0.00586 0.00208 -0.00373 0.00065 D14 -3.10508 -0.00015 0.01508 0.03540 0.04894 -3.05615 D15 3.12484 0.00053 -0.00031 0.01048 0.01063 3.13547 D16 0.01538 0.00051 0.02062 0.04380 0.06330 0.07868 D17 3.03169 -0.00015 0.03292 0.00342 0.03636 3.06805 D18 -1.11712 -0.00032 0.03627 0.00981 0.04605 -1.07106 D19 1.02463 -0.00126 0.02972 -0.01352 0.01623 1.04086 D20 0.93277 0.00014 0.03128 0.00461 0.03589 0.96866 D21 3.06715 -0.00003 0.03463 0.01099 0.04558 3.11273 D22 -1.07429 -0.00096 0.02808 -0.01234 0.01576 -1.05853 D23 -1.14885 -0.00004 0.03085 0.00453 0.03539 -1.11346 D24 0.98552 -0.00021 0.03420 0.01092 0.04508 1.03061 D25 3.12727 -0.00114 0.02765 -0.01241 0.01526 -3.14065 D26 3.05625 0.00073 -0.00397 -0.00669 -0.01065 3.04560 D27 -1.01809 0.00156 -0.00237 -0.00328 -0.00565 -1.02374 D28 1.03406 0.00061 -0.00383 -0.01040 -0.01422 1.01984 D29 -1.09635 -0.00092 -0.00311 -0.01347 -0.01658 -1.11293 D30 1.11250 -0.00010 -0.00151 -0.01006 -0.01158 1.10093 D31 -3.11854 -0.00105 -0.00297 -0.01718 -0.02014 -3.13868 D32 0.92641 -0.00031 -0.00239 -0.01018 -0.01256 0.91385 D33 3.13526 0.00051 -0.00079 -0.00677 -0.00756 3.12770 D34 -1.09578 -0.00044 -0.00225 -0.01389 -0.01613 -1.11191 D35 1.11873 0.00026 -0.00853 0.03324 0.02470 1.14343 D36 2.95138 0.00068 -0.01070 0.02758 0.01682 2.96820 D37 -1.05061 -0.00068 -0.00788 0.02811 0.02022 -1.03039 D38 0.78203 -0.00025 -0.01005 0.02245 0.01235 0.79437 D39 -3.10347 0.00048 -0.00624 0.04202 0.03586 -3.06761 D40 -1.27083 0.00090 -0.00841 0.03636 0.02798 -1.24284 D41 3.11308 -0.00031 0.02865 0.00028 0.02888 -3.14123 D42 1.00189 0.00140 0.02819 0.01408 0.04234 1.04423 D43 -1.08258 -0.00013 0.02845 0.00847 0.03690 -1.04568 D44 -1.03486 -0.00151 0.03363 -0.00119 0.03237 -1.00249 D45 3.13713 0.00020 0.03318 0.01261 0.04584 -3.10022 D46 1.05266 -0.00133 0.03343 0.00699 0.04039 1.09306 D47 1.11977 -0.00194 0.03140 -0.00404 0.02732 1.14709 D48 -0.99142 -0.00024 0.03095 0.00976 0.04079 -0.95063 D49 -3.07589 -0.00176 0.03121 0.00414 0.03535 -3.04055 D50 2.87633 0.00141 0.02543 0.11800 0.14346 3.01980 D51 1.01247 0.00068 0.02548 0.11557 0.14103 1.15349 D52 0.73365 -0.00031 0.02550 0.11674 0.14227 0.87592 D53 -1.13022 -0.00104 0.02555 0.11431 0.13983 -0.99039 D54 -1.32232 0.00080 0.02195 0.11289 0.13487 -1.18746 D55 3.09699 0.00008 0.02200 0.11047 0.13243 -3.05376 D56 3.12754 0.00017 -0.00200 0.00150 -0.00052 3.12702 D57 0.00437 -0.00029 0.00082 -0.00405 -0.00325 0.00112 D58 -0.01813 0.00020 0.00580 0.01774 0.02359 0.00546 D59 -3.14130 -0.00025 0.00862 0.01219 0.02086 -3.12044 D60 -0.03017 0.00107 -0.00859 0.00447 -0.00413 -0.03431 D61 -3.13283 -0.00024 0.00405 0.00539 0.00949 -3.12335 D62 3.11461 0.00105 -0.01467 -0.00821 -0.02313 3.09147 D63 0.01195 -0.00026 -0.00203 -0.00729 -0.00951 0.00243 D64 3.13630 0.00012 -0.00893 -0.00724 -0.01595 3.12035 D65 -0.00921 0.00016 -0.00141 0.00837 0.00719 -0.00203 D66 3.10076 0.00020 -0.00846 -0.01539 -0.02385 3.07691 D67 0.03201 0.00002 -0.00149 -0.01166 -0.01315 0.01886 D68 -0.05923 0.00064 -0.01127 -0.00986 -0.02113 -0.08036 D69 -3.12798 0.00046 -0.00430 -0.00613 -0.01043 -3.13841 D70 0.00955 -0.00028 0.00427 0.00333 0.00765 0.01720 D71 -3.11439 -0.00071 0.00698 -0.00196 0.00506 -3.10932 D72 0.03727 -0.00125 0.01002 -0.00364 0.00646 0.04373 D73 3.13078 0.00029 -0.00565 -0.00513 -0.01108 3.11970 D74 -0.00955 0.00024 0.00447 0.00321 0.00774 -0.00180 D75 3.10220 -0.00022 -0.01488 -0.02906 -0.04553 3.05667 D76 -3.11067 -0.00111 0.01770 0.00454 0.02280 -3.08786 D77 0.00108 -0.00157 -0.00165 -0.02774 -0.03047 -0.02939 D78 -2.11454 -0.00169 0.01743 0.00644 0.02382 -2.09072 D79 2.03860 0.00358 0.01344 0.03837 0.05180 2.09040 D80 -0.08044 0.00053 0.02059 0.02568 0.04624 -0.03420 D81 -0.00270 -0.00132 0.02057 -0.00569 0.01484 0.01214 D82 -2.13275 0.00395 0.01658 0.02623 0.04282 -2.08993 D83 2.03140 0.00089 0.02373 0.01354 0.03726 2.06866 D84 2.04649 -0.00217 0.01811 -0.00414 0.01392 2.06041 D85 -0.08355 0.00310 0.01412 0.02779 0.04190 -0.04166 D86 -2.20259 0.00004 0.02127 0.01509 0.03634 -2.16626 D87 2.62553 0.00032 -0.00692 -0.00222 -0.00912 2.61641 D88 0.45274 0.00063 -0.00525 0.00905 0.00383 0.45657 D89 -1.56488 0.00188 -0.00536 0.00690 0.00155 -1.56333 D90 -0.39778 -0.00074 -0.02642 -0.00182 -0.02827 -0.42605 D91 -2.58320 0.00073 -0.03351 0.00887 -0.02474 -2.60794 D92 1.55728 -0.00134 -0.03303 -0.00532 -0.03846 1.51882 D93 1.58970 0.00177 -0.04106 0.00480 -0.03628 1.55342 D94 -0.59572 0.00324 -0.04815 0.01548 -0.03275 -0.62846 D95 -2.73843 0.00117 -0.04767 0.00130 -0.04647 -2.78490 D96 -2.47896 -0.00107 -0.03393 -0.02195 -0.05585 -2.53481 D97 1.61881 0.00040 -0.04102 -0.01127 -0.05232 1.56649 D98 -0.52390 -0.00167 -0.04054 -0.02545 -0.06604 -0.58994 D99 -3.12418 -0.00297 -0.21311 -0.22122 -0.43451 2.72450 D100 1.19309 -0.00331 -0.20807 -0.21958 -0.42739 0.76570 D101 -0.99547 -0.00084 -0.21584 -0.19825 -0.41418 -1.40965 D102 2.72710 0.00064 0.01783 -0.00275 0.01503 2.74213 D103 0.68895 -0.00053 0.02463 0.00367 0.02812 0.71707 D104 -1.35839 -0.00012 0.02954 0.00025 0.02979 -1.32860 D105 -1.45575 -0.00146 0.01419 -0.02644 -0.01232 -1.46807 D106 2.78929 -0.00264 0.02099 -0.02003 0.00077 2.79006 D107 0.74194 -0.00223 0.02590 -0.02345 0.00244 0.74438 D108 0.78341 -0.00087 0.02482 -0.01199 0.01281 0.79622 D109 -1.25473 -0.00204 0.03162 -0.00558 0.02590 -1.22884 D110 2.98111 -0.00163 0.03653 -0.00900 0.02757 3.00868 D111 3.10396 -0.00075 0.04220 0.04309 0.08518 -3.09404 D112 1.09544 -0.00290 0.04683 0.05366 0.10081 1.19625 D113 -1.09956 -0.00063 0.03802 0.05120 0.08901 -1.01055 D114 -2.42625 -0.00038 -0.09185 -0.10626 -0.19803 -2.62428 D115 0.75283 -0.00012 -0.06748 -0.06664 -0.13404 0.61879 D116 -0.40864 -0.00264 -0.09942 -0.11766 -0.21713 -0.62577 D117 2.77044 -0.00239 -0.07505 -0.07804 -0.15314 2.61730 D118 1.66527 0.00001 -0.10239 -0.10856 -0.21098 1.45429 D119 -1.43883 0.00027 -0.07803 -0.06894 -0.14700 -1.58583 D120 -0.72198 0.00077 -0.01259 -0.00648 -0.01888 -0.74086 D121 -2.86916 0.00003 -0.01107 -0.00209 -0.01319 -2.88235 D122 1.32897 -0.00090 -0.01348 -0.00766 -0.02116 1.30781 D123 3.11492 -0.00135 -0.00746 -0.01566 -0.02311 3.09181 D124 -0.03153 -0.00049 -0.00928 -0.01211 -0.02139 -0.05291 D125 0.94256 -0.00003 -0.00848 -0.01396 -0.02245 0.92012 D126 -2.20388 0.00083 -0.01030 -0.01042 -0.02073 -2.22461 D127 -1.11963 -0.00035 -0.00842 -0.01308 -0.02150 -1.14113 D128 2.01711 0.00051 -0.01024 -0.00953 -0.01978 1.99733 D129 2.85081 0.00011 0.01233 0.06025 0.07257 2.92338 D130 -1.37269 -0.00016 0.01132 0.05263 0.06398 -1.30871 D131 -1.27776 0.00035 0.01414 0.06358 0.07771 -1.20004 D132 0.78193 0.00009 0.01314 0.05597 0.06912 0.85105 D133 0.77915 0.00042 0.01430 0.06533 0.07961 0.85876 D134 2.83884 0.00016 0.01330 0.05772 0.07101 2.90985 D135 3.12618 0.00078 -0.00414 0.00145 -0.00269 3.12349 D136 -0.01062 -0.00007 -0.00234 -0.00205 -0.00439 -0.01501 Item Value Threshold Converged? Maximum Force 0.010626 0.002500 NO RMS Force 0.002111 0.001667 NO Maximum Displacement 0.986673 0.010000 NO RMS Displacement 0.250413 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.888006 0.000000 3 C 6.763568 4.373793 0.000000 4 C 3.318621 10.723101 7.023824 0.000000 5 C 2.875154 9.493547 6.142543 1.534089 0.000000 6 C 2.820730 7.499529 5.046771 4.260158 2.873339 7 C 8.532241 2.674857 2.121748 9.095311 8.114986 8 C 9.837965 2.307461 3.521698 10.508277 9.517329 9 C 7.953620 2.240107 2.203808 8.582085 7.436054 10 C 4.194842 6.488730 4.244316 4.774914 3.303532 11 C 5.371971 5.881353 4.813287 6.204655 4.688180 12 C 6.285000 4.331244 3.838706 7.143105 5.706033 13 C 6.051266 4.422870 2.560465 6.406792 5.120356 14 C 4.728968 11.608407 7.996546 1.542031 2.516842 15 C 5.553716 12.925097 9.105636 2.503123 3.859613 16 N 10.661028 3.528144 4.286541 11.278219 10.409806 17 N 5.600186 11.008363 7.474626 2.468315 2.919197 18 N 10.431079 1.330300 4.438714 11.230418 10.113276 19 N 8.701992 1.342819 3.530598 9.463905 8.198789 20 N 7.864054 4.033620 1.307664 8.215825 7.406534 21 N 6.759477 3.583964 1.385516 7.206719 6.084899 22 O 6.135216 6.552545 5.661703 6.398773 4.897575 23 O 7.576371 3.977309 4.687879 8.278146 6.818689 24 O 6.805216 13.778475 10.041358 3.700442 4.887195 25 O 5.390701 13.277565 9.306725 2.765567 4.281900 26 O 4.669070 5.625499 2.829789 5.141023 3.880808 27 S 1.816383 8.541093 5.210190 2.782120 1.836784 28 H 1.092304 9.580256 6.678294 4.348423 3.815918 29 H 1.093633 10.378238 7.503893 3.515718 2.982163 30 H 1.090867 10.649366 7.229638 3.052029 3.140759 31 H 10.599722 1.085120 5.404765 11.510798 10.217090 32 H 6.099957 5.434993 1.078999 6.108354 5.368076 33 H 3.670571 10.529620 6.571521 1.096072 2.183058 34 H 2.910278 11.391037 7.729225 1.092791 2.185272 35 H 3.039929 9.869199 6.873041 2.197166 1.093636 36 H 3.807304 8.907629 5.572584 2.163423 1.093477 37 H 2.907597 8.250956 6.089952 4.412159 3.021268 38 H 2.972613 7.152271 4.916593 5.046958 3.792735 39 H 4.471835 7.124184 4.721504 4.299139 2.833640 40 H 5.274389 6.308477 5.553190 6.614176 5.100286 41 H 6.135191 4.174308 3.855094 7.462737 6.063212 42 H 6.582591 4.820005 3.053523 6.416781 5.165607 43 H 4.839791 11.935932 8.582576 2.162981 2.726602 44 H 11.575296 3.827736 5.272949 12.271964 11.380581 45 H 10.441094 4.352553 4.108944 10.948814 10.198186 46 H 6.460510 11.661423 8.285015 3.350760 3.764864 47 H 5.978104 11.006083 7.263621 2.804716 3.437283 48 H 7.041612 6.212341 5.981365 7.352961 5.858455 49 H 8.177074 2.988060 4.426534 8.919761 7.507896 50 H 7.371965 14.602152 10.759313 4.381480 5.687518 6 7 8 9 10 6 C 0.000000 7 C 6.593174 0.000000 8 C 7.877518 1.415070 0.000000 9 C 5.702921 1.397628 2.390702 0.000000 10 C 1.510710 5.715791 7.004502 4.695170 0.000000 11 C 2.557704 5.779768 6.892518 4.527737 1.542603 12 C 3.540488 4.391099 5.407832 3.069616 2.422449 13 C 3.551356 3.637415 4.886463 2.540178 2.278800 14 C 5.383193 10.059508 11.471769 9.500494 5.654838 15 C 6.702716 11.209601 12.618732 10.767410 7.087652 16 N 8.918588 2.420468 1.344717 3.648103 8.122030 17 N 5.596888 9.488945 10.878308 8.935769 5.471369 18 N 8.247755 2.378720 1.348428 2.687047 7.308714 19 N 6.232888 2.440136 2.811611 1.349997 5.164569 20 N 6.251772 1.379347 2.558151 2.289170 5.495413 21 N 4.567675 2.208703 3.532112 1.381466 3.544005 22 O 3.456723 6.626248 7.711190 5.335151 2.340597 23 O 4.780436 4.774483 5.542464 3.377227 3.588114 24 O 7.752259 12.122971 13.523417 11.654737 7.996738 25 O 6.975126 11.425297 12.825529 11.081389 7.533745 26 O 2.384859 4.441109 5.790462 3.596353 1.427418 27 S 1.846139 7.093874 8.459541 6.494671 2.772116 28 H 2.972375 8.284859 9.518987 7.747059 4.414259 29 H 2.985645 9.231345 10.533383 8.523730 4.377408 30 H 3.787069 9.089494 10.409810 8.634180 5.050751 31 H 8.112431 3.759791 3.270711 3.223642 7.090190 32 H 4.690747 3.173524 4.549896 3.230479 4.028233 33 H 4.619297 8.682737 10.087141 8.327872 5.038283 34 H 4.545592 9.775903 11.177269 9.269512 5.347281 35 H 2.911052 8.742784 10.120794 7.928583 3.430389 36 H 3.088004 7.538685 8.941065 6.847649 2.986627 37 H 1.096285 7.567653 8.820047 6.587349 2.156731 38 H 1.093061 6.278855 7.489655 5.452219 2.157772 39 H 2.155698 6.308396 7.623242 5.307823 1.097273 40 H 2.616737 6.394316 7.429643 5.149908 2.221680 41 H 3.570375 4.228441 5.169637 3.017234 2.853969 42 H 4.098774 4.127876 5.332652 3.080913 2.649586 43 H 5.415291 10.588429 11.994775 9.906503 5.738732 44 H 9.799234 3.323723 2.037277 4.427735 9.000583 45 H 8.908461 2.640746 2.051282 4.014039 8.182929 46 H 6.380217 10.247883 11.618235 9.651554 6.177419 47 H 6.044753 9.300319 10.676324 8.887271 5.865475 48 H 4.312088 6.658062 7.613989 5.304791 3.167510 49 H 5.447850 4.097083 4.695646 2.733083 4.278405 50 H 8.546436 12.858224 14.255555 12.451007 8.860251 11 12 13 14 15 11 C 0.000000 12 C 1.554282 0.000000 13 C 2.388639 1.547629 0.000000 14 C 6.968892 7.981137 7.231608 0.000000 15 C 8.448224 9.421485 8.603956 1.529857 0.000000 16 N 8.137291 6.687236 6.051162 12.260920 13.312412 17 N 6.720891 7.596740 6.713380 1.462840 2.518728 18 N 6.906989 5.357637 5.180885 12.161636 13.396039 19 N 4.579744 3.029109 3.109674 10.328163 11.673025 20 N 5.925720 4.765765 3.665605 9.202240 10.243861 21 N 3.729971 2.554701 1.464661 8.126257 9.387359 22 O 1.407050 2.496024 3.129240 6.863199 8.388938 23 O 2.394740 1.380130 2.512312 8.971500 10.450336 24 O 9.276702 10.276883 9.455142 2.374224 1.341988 25 O 8.962662 9.879237 9.038474 2.432936 1.210894 26 O 2.403262 2.336026 1.423458 6.121060 7.451916 27 S 4.199161 4.977193 4.467302 4.167910 5.283438 28 H 5.440273 6.202073 6.089146 5.794945 6.603280 29 H 5.390246 6.511952 6.459292 4.706281 5.578866 30 H 6.334654 7.192070 6.795750 4.478133 5.027369 31 H 6.277827 4.776873 5.134763 12.361912 13.722957 32 H 4.920512 4.256362 2.851396 7.090634 8.128877 33 H 6.548981 7.281226 6.357377 2.159423 2.752633 34 H 6.736125 7.740363 7.127132 2.155854 2.656557 35 H 4.579644 5.821850 5.499193 2.799632 4.175928 36 H 4.358755 5.252227 4.504178 2.745346 4.181467 37 H 2.798766 4.089535 4.360287 5.388314 6.720919 38 H 2.866366 3.520875 3.683329 6.298536 7.534454 39 H 2.135240 3.124889 2.773928 4.929544 6.417744 40 H 1.098417 2.177879 3.291302 7.457818 8.908853 41 H 2.153157 1.105178 2.146333 8.462795 9.851116 42 H 2.746351 2.184723 1.101603 7.023912 8.418522 43 H 6.908127 8.078844 7.515617 1.097923 2.123476 44 H 8.915036 7.424201 6.909346 13.257585 14.318639 45 H 8.384923 7.018277 6.205424 11.942793 12.908431 46 H 7.306758 8.230147 7.400657 2.050673 2.810313 47 H 7.185005 7.892968 6.844676 2.058364 2.675131 48 H 1.946193 2.564064 3.430711 7.778970 9.307297 49 H 3.254783 1.908200 2.730460 9.664320 11.111900 50 H 10.174179 11.156706 10.305290 3.216206 1.880596 16 17 18 19 20 16 N 0.000000 17 N 11.666753 0.000000 18 N 2.316334 11.554011 0.000000 19 N 4.154966 9.748565 2.402214 0.000000 20 N 3.073441 8.661252 3.716554 3.584381 0.000000 21 N 4.628621 7.591045 4.046192 2.469473 2.257003 22 O 8.977690 6.455951 7.650725 5.264212 6.793787 23 O 6.879368 8.461950 5.191278 2.807504 5.432655 24 O 14.226151 2.867429 14.276160 12.520626 11.179387 25 O 13.444792 3.517551 13.671755 12.057806 10.385673 26 O 6.830843 5.807183 6.264568 4.351908 4.093639 27 S 9.317120 4.591414 9.083035 7.312205 6.399967 28 H 10.317527 6.603238 10.086687 8.465442 7.682323 29 H 11.435149 5.661060 11.029305 9.152625 8.657014 30 H 11.140331 5.496911 11.104500 9.483682 8.287681 31 H 4.369562 11.756517 2.054339 2.062056 5.117486 32 H 5.193644 6.606800 5.513214 4.519372 2.120824 33 H 10.752633 2.729100 10.915369 9.325962 7.684661 34 H 11.934942 3.399662 11.897307 10.139536 8.896917 35 H 11.094826 3.314941 10.601414 8.546375 8.161366 36 H 9.846554 2.554549 9.529403 7.610902 6.851134 37 H 9.907503 5.727556 9.093496 6.974174 7.300822 38 H 8.500599 6.568978 7.846927 5.969725 6.000273 39 H 8.724178 4.594182 7.950236 5.784738 6.012023 40 H 8.676745 7.391996 7.362575 5.085716 6.603444 41 H 6.412892 8.222024 5.121897 2.998226 4.648333 42 H 6.474795 6.310973 5.597189 3.542991 4.130833 43 H 12.865286 2.068743 12.589216 10.623071 9.833841 44 H 1.008960 12.656362 2.503377 4.705472 4.077801 45 H 1.008113 11.367998 3.237580 4.773642 2.808042 46 H 12.427386 1.016514 12.248031 10.399172 9.467459 47 H 11.367988 1.018618 11.443927 9.797283 8.373015 48 H 8.919525 7.299104 7.393812 4.999744 7.008159 49 H 6.039426 9.112827 4.232385 1.896883 4.951827 50 H 14.906330 3.775127 15.054886 13.359057 11.860701 21 22 23 24 25 21 N 0.000000 22 O 4.564728 0.000000 23 O 3.308837 2.719094 0.000000 24 O 10.286400 9.041073 11.205107 0.000000 25 O 9.705802 9.071833 11.001230 2.253630 0.000000 26 O 2.311009 3.320465 3.601596 8.406754 7.796603 27 S 5.208208 4.924685 6.274906 6.465369 5.371519 28 H 6.664066 6.395288 7.514709 7.872990 6.370835 29 H 7.341259 5.994181 7.714109 6.736750 5.535634 30 H 7.403969 7.051195 8.503746 6.330763 4.660376 31 H 4.500153 6.848281 4.152366 14.550678 14.118152 32 H 2.150681 5.726009 5.258408 9.082853 8.290770 33 H 6.956339 6.855046 8.458019 3.972688 2.767592 34 H 7.913643 7.019749 8.922686 3.931293 2.572925 35 H 6.626667 4.626523 6.841426 5.074333 4.705574 36 H 5.490291 4.421072 6.275552 5.045358 4.766025 37 H 5.507321 3.424028 5.167118 7.706508 7.055587 38 H 4.455823 4.045494 4.814604 8.652807 7.679261 39 H 4.103068 2.243428 4.060551 7.208383 7.005920 40 H 4.479908 2.075991 2.894577 9.785037 9.361330 41 H 2.683342 3.370607 2.087327 10.803799 10.192228 42 H 2.123170 2.972826 2.706330 9.140244 8.974945 43 H 8.552780 6.678132 9.002471 2.649184 3.064041 44 H 5.520815 9.743283 7.499479 15.229971 14.451139 45 H 4.745214 9.251835 7.366595 13.832061 12.980765 46 H 8.336511 6.866224 8.986844 2.672450 3.957478 47 H 7.551428 7.012928 8.784746 3.025534 3.491374 48 H 4.761271 0.968342 2.271202 9.915753 10.014684 49 H 3.060170 3.696117 1.008259 11.890406 11.619298 50 H 11.079706 9.983220 12.117131 0.973396 2.311986 26 27 28 29 30 26 O 0.000000 27 S 3.056390 0.000000 28 H 4.763364 2.377181 0.000000 29 H 5.143531 2.442783 1.793800 0.000000 30 H 5.379105 2.384552 1.782126 1.797018 0.000000 31 H 6.384417 9.301264 10.276585 11.014825 11.417256 32 H 2.632838 4.509052 6.120856 6.888657 6.455181 33 H 5.097349 2.946710 4.573137 4.144913 3.259365 34 H 5.790196 3.024335 3.959502 3.020494 2.418785 35 H 4.349880 2.430044 3.988467 2.743786 3.467989 36 H 3.425481 2.375364 4.639269 3.980359 4.116681 37 H 3.343940 2.450096 3.159445 2.655295 3.931596 38 H 2.609210 2.353012 2.711279 3.293710 3.962398 39 H 2.067430 2.963073 4.927397 4.548563 5.219653 40 H 3.166036 4.442527 5.206123 5.182111 6.316316 41 H 2.626987 5.019139 5.862765 6.431929 7.060374 42 H 2.073171 4.896521 6.776450 6.919895 7.277822 43 H 6.439173 4.467091 5.924964 4.565492 4.717999 44 H 7.746685 10.265146 11.191764 12.338025 12.074118 45 H 6.822260 9.106118 10.120669 11.277562 10.830013 46 H 6.598713 5.512984 7.486647 6.409630 6.371459 47 H 5.961932 4.880625 6.932190 6.203027 5.771465 48 H 3.949553 5.840769 7.236424 6.898646 7.978766 49 H 3.985520 6.841603 8.041675 8.413544 9.072035 50 H 9.223515 7.163012 8.418502 7.332894 6.784591 31 32 33 34 35 31 H 0.000000 32 H 6.450473 0.000000 33 H 11.386444 5.578833 0.000000 34 H 12.169169 6.824141 1.759922 0.000000 35 H 10.505351 6.198190 3.104158 2.554454 0.000000 36 H 9.636155 4.819762 2.520284 3.080766 1.776786 37 H 8.769183 5.754269 4.998866 4.571229 2.651190 38 H 7.764489 4.679246 5.286734 5.216371 3.902995 39 H 7.716917 4.382761 4.645063 5.006254 2.908099 40 H 6.612680 5.684413 7.039649 6.990035 4.851154 41 H 4.637807 4.338864 7.559345 7.947905 6.209947 42 H 5.474948 3.240925 6.389728 7.250710 5.522178 43 H 12.620183 7.747463 3.061131 2.498573 2.556973 44 H 4.477797 6.196897 11.755812 12.920112 12.042311 45 H 5.269715 4.872156 10.342509 11.595992 10.958763 46 H 12.367974 7.457350 3.695856 4.171894 3.953923 47 H 11.812931 6.338747 2.654385 3.756741 4.058252 48 H 6.372365 6.197611 7.786529 7.987048 5.585699 49 H 3.154345 5.170153 8.997888 9.581163 7.632065 50 H 15.399439 9.769308 4.543573 4.463164 5.906861 36 37 38 39 40 36 H 0.000000 37 H 3.393812 0.000000 38 H 4.058996 1.800307 0.000000 39 H 2.282020 2.518633 3.067372 0.000000 40 H 4.984748 2.594584 2.683082 2.929117 0.000000 41 H 5.764466 4.177306 3.209947 3.785959 2.317709 42 H 4.367763 4.794440 4.466442 2.707060 3.800288 43 H 3.062871 5.200197 6.382584 4.973795 7.304734 44 H 10.819580 10.765741 9.343693 9.623665 9.408840 45 H 9.653234 9.942291 8.508512 8.752206 8.960296 46 H 3.383329 6.408145 7.395770 5.216947 7.985192 47 H 2.998394 6.330873 6.942070 5.054645 7.920531 48 H 5.341894 4.285023 4.772841 3.153569 2.462353 49 H 6.936739 5.952637 5.357291 4.812071 3.723753 50 H 5.907686 8.513075 9.402822 8.110325 10.662993 41 42 43 44 45 41 H 0.000000 42 H 3.065381 0.000000 43 H 8.586898 7.296219 0.000000 44 H 7.116289 7.326738 13.848518 0.000000 45 H 6.751915 6.625355 12.615122 1.746322 0.000000 46 H 8.930450 6.893989 2.293848 13.406609 12.153429 47 H 8.493578 6.437354 2.924843 12.363961 10.997261 48 H 3.469758 3.218037 7.582581 9.617269 9.290379 49 H 2.297661 2.998259 9.776245 6.599053 6.604440 50 H 11.647424 10.018260 3.515825 15.913407 14.466900 46 47 48 49 50 46 H 0.000000 47 H 1.629164 0.000000 48 H 7.657974 7.835513 0.000000 49 H 9.669992 9.347284 3.253615 0.000000 50 H 3.601181 3.790894 10.866691 12.785910 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167780 0.708363 3.094670 2 6 0 -6.060397 0.387330 -0.442326 3 6 0 -2.312284 -1.815270 0.037543 4 6 0 4.589629 -0.557083 0.376170 5 6 0 3.408211 0.412683 0.244885 6 6 0 1.093981 1.640406 1.425188 7 6 0 -4.429654 -1.679129 0.032316 8 6 0 -5.833698 -1.852958 0.061752 9 6 0 -3.968541 -0.388481 -0.241485 10 6 0 0.300256 1.527986 0.144717 11 6 0 -0.666699 2.706082 -0.093425 12 6 0 -2.055396 2.010260 -0.149512 13 6 0 -1.643647 0.579766 -0.572953 14 6 0 5.512213 -0.426069 -0.852461 15 6 0 6.753019 -1.296168 -0.643202 16 7 0 -6.410540 -3.044700 0.296844 17 7 0 4.769991 -0.709016 -2.080853 18 7 0 -6.625039 -0.786545 -0.172338 19 7 0 -4.751200 0.677517 -0.512748 20 7 0 -3.377819 -2.554626 0.204795 21 7 0 -2.590541 -0.486202 -0.237788 22 8 0 -0.245505 3.281510 -1.306384 23 8 0 -2.887538 2.722473 -0.989186 24 8 0 7.559477 -1.263377 -1.715341 25 8 0 6.988132 -1.933763 0.359026 26 8 0 -0.471345 0.328112 0.194258 27 16 0 2.222980 0.194296 1.630998 28 1 0 2.458736 0.781972 3.922296 29 1 0 3.668161 1.668015 2.937442 30 1 0 3.895643 -0.075401 3.308959 31 1 0 -6.739088 1.210340 -0.641115 32 1 0 -1.295013 -2.170553 0.093872 33 1 0 4.242800 -1.594473 0.446204 34 1 0 5.175887 -0.354120 1.275781 35 1 0 3.729429 1.457221 0.202451 36 1 0 2.842187 0.183594 -0.662214 37 1 0 1.669152 2.573528 1.442583 38 1 0 0.438532 1.575654 2.297527 39 1 0 0.972324 1.490374 -0.721838 40 1 0 -0.665795 3.444112 0.720105 41 1 0 -2.423166 1.942647 0.890485 42 1 0 -1.396441 0.561677 -1.646308 43 1 0 5.863721 0.611632 -0.923555 44 1 0 -7.415808 -3.100781 0.362353 45 1 0 -5.848145 -3.861477 0.478164 46 1 0 5.311493 -0.426123 -2.893287 47 1 0 4.603392 -1.708907 -2.181082 48 1 0 -0.993238 3.753892 -1.700638 49 1 0 -3.774914 2.246055 -0.942537 50 1 0 8.334098 -1.818552 -1.517242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3260417 0.0645070 0.0599671 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2690.2009560623 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.01871835 A.U. after 15 cycles Convg = 0.5462D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012094256 RMS 0.002275825 Step number 13 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.73D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00239 0.00255 0.00303 0.00339 Eigenvalues --- 0.00350 0.00424 0.00556 0.00672 0.01070 Eigenvalues --- 0.01391 0.01424 0.01763 0.01893 0.02097 Eigenvalues --- 0.02174 0.02219 0.02224 0.02314 0.02341 Eigenvalues --- 0.02365 0.02390 0.02628 0.02839 0.02918 Eigenvalues --- 0.03122 0.03404 0.03763 0.03952 0.04009 Eigenvalues --- 0.04155 0.04190 0.04287 0.04355 0.04483 Eigenvalues --- 0.04664 0.04805 0.05022 0.05158 0.05281 Eigenvalues --- 0.05328 0.05398 0.05441 0.05723 0.06053 Eigenvalues --- 0.06392 0.06562 0.07035 0.07141 0.07760 Eigenvalues --- 0.07801 0.07824 0.09027 0.09114 0.09325 Eigenvalues --- 0.11316 0.11832 0.12624 0.12901 0.13469 Eigenvalues --- 0.13774 0.14003 0.15445 0.15820 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16015 Eigenvalues --- 0.16038 0.16053 0.16185 0.16358 0.16856 Eigenvalues --- 0.17089 0.17778 0.19363 0.19570 0.20177 Eigenvalues --- 0.22198 0.22370 0.23028 0.23536 0.23777 Eigenvalues --- 0.24520 0.24857 0.24996 0.25007 0.25151 Eigenvalues --- 0.25818 0.25890 0.26059 0.26324 0.26751 Eigenvalues --- 0.27362 0.28072 0.28304 0.28787 0.29690 Eigenvalues --- 0.33912 0.34259 0.34311 0.34321 0.34361 Eigenvalues --- 0.34471 0.34483 0.34626 0.34650 0.34728 Eigenvalues --- 0.34842 0.34864 0.34872 0.34911 0.35091 Eigenvalues --- 0.36351 0.37127 0.38502 0.39092 0.39861 Eigenvalues --- 0.40938 0.41665 0.43113 0.43995 0.44020 Eigenvalues --- 0.44086 0.44557 0.46942 0.50181 0.50927 Eigenvalues --- 0.51257 0.51586 0.52195 0.52886 0.53761 Eigenvalues --- 0.54957 0.56242 0.61234 0.62762 0.64366 Eigenvalues --- 0.67227 0.72639 0.85358 0.978821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.556 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.97671 0.02329 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.10187479 RMS(Int)= 0.00304032 Iteration 2 RMS(Cart)= 0.00537238 RMS(Int)= 0.00009859 Iteration 3 RMS(Cart)= 0.00001779 RMS(Int)= 0.00009839 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009839 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43247 0.00275 0.00007 0.00525 0.00532 3.43779 R2 2.06415 0.00033 -0.00001 0.00092 0.00091 2.06506 R3 2.06667 -0.00068 0.00000 -0.00118 -0.00118 2.06549 R4 2.06144 0.00047 0.00001 0.00087 0.00088 2.06232 R5 2.51390 0.00373 0.00003 0.00338 0.00342 2.51732 R6 2.53756 -0.00091 0.00003 -0.00037 -0.00034 2.53722 R7 2.05058 0.00131 -0.00004 0.00335 0.00331 2.05389 R8 2.47113 0.00046 0.00009 -0.00172 -0.00163 2.46950 R9 2.61825 0.00323 -0.00005 0.00563 0.00563 2.62388 R10 2.03901 0.00118 -0.00004 0.00295 0.00290 2.04192 R11 2.89901 -0.00190 -0.00003 -0.00495 -0.00498 2.89403 R12 2.91402 -0.00125 0.00010 -0.00497 -0.00486 2.90915 R13 2.07128 0.00015 0.00002 -0.00021 -0.00019 2.07108 R14 2.06508 0.00028 0.00001 0.00053 0.00054 2.06562 R15 3.47102 0.00082 0.00007 -0.00257 -0.00250 3.46852 R16 2.06667 0.00108 -0.00002 0.00210 0.00208 2.06875 R17 2.06637 -0.00008 0.00004 -0.00029 -0.00024 2.06613 R18 2.85483 0.00773 0.00003 0.01214 0.01217 2.86700 R19 3.48870 0.00209 0.00030 -0.00248 -0.00218 3.48652 R20 2.07168 -0.00152 -0.00000 -0.00237 -0.00237 2.06931 R21 2.06559 0.00101 -0.00003 0.00219 0.00216 2.06775 R22 2.67409 -0.00097 0.00002 -0.00125 -0.00123 2.67286 R23 2.64113 -0.00157 -0.00006 -0.00216 -0.00225 2.63889 R24 2.60659 0.00442 0.00002 0.00439 0.00435 2.61094 R25 2.54115 0.00066 -0.00003 0.00134 0.00132 2.54246 R26 2.54816 0.00027 0.00004 0.00025 0.00029 2.54845 R27 2.55112 -0.00438 -0.00005 -0.00465 -0.00469 2.54643 R28 2.61059 -0.00062 -0.00015 0.00397 0.00386 2.61445 R29 2.91510 0.00574 0.00019 0.01279 0.01290 2.92800 R30 2.69743 0.00237 -0.00004 0.00489 0.00485 2.70228 R31 2.07355 -0.00008 -0.00001 0.00064 0.00063 2.07418 R32 2.93717 -0.00183 0.00050 -0.01091 -0.01045 2.92672 R33 2.65894 -0.00047 0.00000 0.00150 0.00150 2.66044 R34 2.07571 0.00141 -0.00014 0.00248 0.00234 2.07805 R35 2.92459 -0.00423 0.00010 -0.00706 -0.00693 2.91767 R36 2.60807 0.00535 0.00007 0.00649 0.00656 2.61463 R37 2.08848 -0.00167 -0.00000 -0.00273 -0.00273 2.08575 R38 2.76781 -0.01209 -0.00003 -0.01696 -0.01699 2.75082 R39 2.68995 0.00685 -0.00023 0.01289 0.01275 2.70270 R40 2.08173 -0.00149 0.00002 -0.00269 -0.00268 2.07905 R41 2.89101 0.00304 0.00000 0.00640 0.00640 2.89741 R42 2.76437 0.00058 -0.00002 0.00121 0.00119 2.76556 R43 2.07477 0.00042 -0.00002 0.00088 0.00087 2.07564 R44 2.53599 0.00416 0.00009 0.00265 0.00274 2.53873 R45 2.28826 0.00079 -0.00001 -0.00061 -0.00062 2.28763 R46 1.90666 0.00050 -0.00003 0.00171 0.00168 1.90833 R47 1.90506 0.00053 -0.00004 0.00180 0.00176 1.90682 R48 1.92093 0.00101 -0.00002 0.00197 0.00194 1.92288 R49 1.92491 0.00093 -0.00003 0.00206 0.00204 1.92695 R50 1.82990 0.00602 -0.00018 0.00742 0.00724 1.83714 R51 1.90533 -0.01080 -0.00015 -0.01249 -0.01265 1.89269 R52 1.83945 0.00325 -0.00004 0.00481 0.00478 1.84423 A1 1.86710 0.00069 0.00001 0.00308 0.00308 1.87018 A2 1.95033 -0.00231 0.00001 -0.01042 -0.01040 1.93993 A3 1.87760 0.00153 -0.00020 0.01083 0.01063 1.88824 A4 1.92495 0.00072 0.00008 0.00120 0.00128 1.92623 A5 1.90996 -0.00090 0.00009 -0.00507 -0.00501 1.90495 A6 1.93201 0.00031 0.00001 0.00063 0.00066 1.93267 A7 2.23338 0.00178 -0.00010 0.00699 0.00684 2.24022 A8 2.02748 -0.00088 0.00002 -0.00318 -0.00321 2.02428 A9 2.02226 -0.00089 0.00008 -0.00361 -0.00358 2.01868 A10 1.98683 -0.00247 -0.00007 -0.00115 -0.00143 1.98540 A11 2.18386 0.00179 -0.00001 0.00515 0.00491 2.18877 A12 2.11247 0.00069 0.00008 -0.00376 -0.00390 2.10857 A13 1.91650 -0.00155 0.00008 -0.00622 -0.00617 1.91032 A14 1.93915 -0.00065 0.00013 -0.01233 -0.01220 1.92695 A15 1.94571 0.00118 -0.00009 0.00872 0.00866 1.95437 A16 1.89720 0.00091 -0.00012 0.00306 0.00285 1.90005 A17 1.89564 0.00049 0.00002 0.00643 0.00644 1.90208 A18 1.86810 -0.00031 -0.00003 0.00084 0.00082 1.86892 A19 1.93606 0.00278 -0.00031 0.01047 0.01014 1.94620 A20 1.96156 0.00039 0.00012 0.00155 0.00170 1.96326 A21 1.91473 -0.00084 0.00004 -0.00065 -0.00069 1.91404 A22 1.90961 -0.00251 -0.00007 -0.01280 -0.01285 1.89676 A23 1.84117 -0.00058 -0.00026 0.00820 0.00790 1.84907 A24 1.89647 0.00065 0.00046 -0.00673 -0.00626 1.89022 A25 1.93639 0.00316 -0.00006 0.00451 0.00445 1.94084 A26 1.93097 0.00193 0.00004 0.01102 0.01109 1.94206 A27 1.93583 -0.00187 0.00026 -0.01041 -0.01017 1.92566 A28 1.92209 -0.00383 -0.00005 -0.01345 -0.01350 1.90859 A29 1.80425 0.00070 -0.00012 0.01176 0.01166 1.81591 A30 1.93089 -0.00024 -0.00007 -0.00390 -0.00393 1.92697 A31 2.03182 -0.00151 -0.00012 -0.00248 -0.00258 2.02924 A32 2.31318 0.00039 0.00020 -0.00100 -0.00075 2.31243 A33 1.93804 0.00111 -0.00007 0.00341 0.00326 1.94130 A34 2.13901 0.00007 0.00005 -0.00122 -0.00117 2.13785 A35 2.07319 -0.00117 -0.00002 -0.00140 -0.00144 2.07176 A36 2.07087 0.00110 -0.00003 0.00271 0.00268 2.07355 A37 2.18619 0.00624 0.00021 0.01084 0.01101 2.19719 A38 1.83719 -0.00112 0.00009 -0.00281 -0.00275 1.83444 A39 2.25840 -0.00506 -0.00028 -0.00729 -0.00760 2.25081 A40 1.98598 0.00128 0.00017 0.00257 0.00274 1.98872 A41 1.89351 0.00122 -0.00002 -0.00959 -0.00958 1.88393 A42 1.92850 -0.00008 -0.00020 0.00881 0.00859 1.93709 A43 1.88439 -0.00286 0.00017 -0.00887 -0.00886 1.87553 A44 1.86313 -0.00025 -0.00012 -0.00269 -0.00280 1.86034 A45 1.90676 0.00060 0.00000 0.01009 0.01015 1.91691 A46 1.79643 0.00001 -0.00010 -0.00267 -0.00257 1.79387 A47 1.83151 0.00606 -0.00004 0.04106 0.04108 1.87259 A48 1.98044 -0.00155 -0.00042 -0.00099 -0.00147 1.97897 A49 2.00361 -0.00688 0.00064 -0.04656 -0.04587 1.95774 A50 1.90526 0.00227 -0.00022 0.01556 0.01520 1.92046 A51 1.94276 -0.00002 0.00011 -0.00628 -0.00657 1.93619 A52 1.75785 0.00319 0.00005 0.00951 0.00936 1.76720 A53 1.90672 -0.00002 0.00056 -0.00822 -0.00763 1.89909 A54 1.86581 0.00166 -0.00014 0.02606 0.02604 1.89184 A55 2.06115 -0.00339 -0.00019 -0.01597 -0.01614 2.04502 A56 1.86445 -0.00114 0.00024 -0.01311 -0.01305 1.85140 A57 1.98608 0.00048 -0.00047 0.00658 0.00587 1.99195 A58 2.02428 -0.00780 -0.00008 -0.02812 -0.02812 1.99615 A59 1.80807 -0.00203 0.00034 -0.01377 -0.01334 1.79473 A60 1.91928 0.00290 -0.00007 0.00665 0.00653 1.92581 A61 1.85503 0.00721 0.00010 0.01811 0.01784 1.87287 A62 1.93488 -0.00019 -0.00016 0.00372 0.00335 1.93823 A63 1.91499 0.00029 -0.00009 0.01511 0.01495 1.92995 A64 1.90492 0.00014 -0.00011 0.00232 0.00221 1.90714 A65 1.92737 -0.00140 0.00014 -0.00834 -0.00821 1.91916 A66 1.90016 0.00072 0.00003 0.00329 0.00330 1.90346 A67 2.00025 0.00114 -0.00010 0.00504 0.00494 2.00519 A68 1.86162 -0.00044 -0.00003 0.00144 0.00140 1.86302 A69 1.86594 -0.00012 0.00008 -0.00345 -0.00337 1.86257 A70 1.94360 -0.00193 -0.00001 -0.00507 -0.00509 1.93851 A71 2.17750 0.00074 0.00002 0.00238 0.00238 2.17988 A72 2.16208 0.00119 -0.00001 0.00271 0.00269 2.16477 A73 2.08061 -0.00007 -0.00000 0.00007 0.00007 2.08067 A74 2.10618 -0.00002 0.00002 -0.00061 -0.00060 2.10559 A75 2.09337 0.00012 0.00000 0.00095 0.00094 2.09432 A76 1.92520 0.00014 0.00003 -0.00070 -0.00068 1.92452 A77 1.93422 -0.00091 0.00019 -0.00862 -0.00844 1.92579 A78 1.85632 0.00026 0.00005 -0.00117 -0.00114 1.85518 A79 2.07602 -0.00064 0.00010 -0.00256 -0.00247 2.07355 A80 1.96498 -0.00467 -0.00007 -0.01087 -0.01095 1.95403 A81 1.81986 -0.00017 0.00002 -0.00076 -0.00086 1.81901 A82 1.84286 0.00264 0.00003 0.00133 0.00105 1.84391 A83 2.23163 0.00282 0.00084 -0.01183 -0.01134 2.22029 A84 2.20530 -0.00548 -0.00080 0.00645 0.00519 2.21049 A85 1.89582 -0.00579 0.00069 -0.02356 -0.02287 1.87295 A86 1.83244 0.00155 0.00020 0.01966 0.01986 1.85230 A87 1.87727 0.00005 0.00001 -0.00152 -0.00151 1.87576 A88 1.85237 0.00067 0.00008 0.00611 0.00623 1.85860 A89 1.81194 -0.00118 -0.00018 -0.00138 -0.00156 1.81037 A90 1.75813 0.00063 0.00011 0.00474 0.00485 1.76298 A91 1.78990 0.00207 0.00038 0.00103 0.00142 1.79132 D1 2.95663 0.00101 0.00040 0.00674 0.00713 2.96376 D2 1.10783 -0.00107 0.00001 0.00453 0.00454 1.11237 D3 0.84814 0.00105 0.00029 0.00945 0.00973 0.85788 D4 -1.00065 -0.00103 -0.00010 0.00725 0.00714 -0.99351 D5 -1.27595 0.00109 0.00041 0.00792 0.00835 -1.26760 D6 -3.12474 -0.00100 0.00002 0.00572 0.00576 -3.11898 D7 -0.00585 -0.00007 0.00012 -0.00756 -0.00749 -0.01334 D8 3.12285 0.00046 0.00021 0.01165 0.01181 3.13466 D9 -0.02359 0.00071 0.00004 0.01607 0.01607 -0.00752 D10 3.13086 0.00017 -0.00004 -0.00309 -0.00317 3.12769 D11 0.00083 0.00088 0.00005 0.03269 0.03268 0.03351 D12 -3.13368 -0.00028 0.00040 -0.00656 -0.00642 -3.14009 D13 0.00065 -0.00113 0.00009 -0.03881 -0.03873 -0.03808 D14 -3.05615 -0.00056 -0.00114 0.01109 0.00973 -3.04642 D15 3.13547 -0.00003 -0.00025 -0.00130 -0.00158 3.13389 D16 0.07868 0.00055 -0.00147 0.04859 0.04687 0.12555 D17 3.06805 -0.00021 -0.00085 -0.03740 -0.03823 3.02982 D18 -1.07106 -0.00113 -0.00107 -0.04520 -0.04624 -1.11730 D19 1.04086 -0.00062 -0.00038 -0.05317 -0.05353 0.98734 D20 0.96866 0.00009 -0.00084 -0.02922 -0.03009 0.93857 D21 3.11273 -0.00083 -0.00106 -0.03701 -0.03810 3.07463 D22 -1.05853 -0.00033 -0.00037 -0.04498 -0.04539 -1.10391 D23 -1.11346 0.00013 -0.00082 -0.02783 -0.02865 -1.14212 D24 1.03061 -0.00079 -0.00105 -0.03563 -0.03666 0.99394 D25 -3.14065 -0.00028 -0.00036 -0.04360 -0.04395 3.09858 D26 3.04560 0.00051 0.00025 0.02074 0.02100 3.06659 D27 -1.02374 0.00108 0.00013 0.02295 0.02309 -1.00065 D28 1.01984 0.00055 0.00033 0.01592 0.01625 1.03609 D29 -1.11293 -0.00067 0.00039 0.00364 0.00401 -1.10891 D30 1.10093 -0.00010 0.00027 0.00584 0.00610 1.10703 D31 -3.13868 -0.00063 0.00047 -0.00118 -0.00073 -3.13941 D32 0.91385 -0.00029 0.00029 0.00978 0.01008 0.92393 D33 3.12770 0.00029 0.00018 0.01198 0.01217 3.13987 D34 -1.11191 -0.00024 0.00038 0.00496 0.00533 -1.10657 D35 1.14343 -0.00016 -0.00058 0.04601 0.04539 1.18882 D36 2.96820 0.00082 -0.00039 0.05100 0.05057 3.01877 D37 -1.03039 -0.00081 -0.00047 0.04584 0.04537 -0.98502 D38 0.79437 0.00016 -0.00029 0.05083 0.05055 0.84493 D39 -3.06761 -0.00004 -0.00084 0.05555 0.05475 -3.01286 D40 -1.24284 0.00093 -0.00065 0.06055 0.05993 -1.18291 D41 -3.14123 -0.00045 -0.00067 -0.06369 -0.06443 3.07753 D42 1.04423 0.00149 -0.00099 -0.04733 -0.04829 0.99594 D43 -1.04568 0.00005 -0.00086 -0.05899 -0.05986 -1.10554 D44 -1.00249 -0.00181 -0.00075 -0.07005 -0.07085 -1.07334 D45 -3.10022 0.00013 -0.00107 -0.05370 -0.05471 3.12826 D46 1.09306 -0.00130 -0.00094 -0.06536 -0.06628 1.02678 D47 1.14709 -0.00207 -0.00064 -0.07458 -0.07527 1.07183 D48 -0.95063 -0.00013 -0.00095 -0.05823 -0.05912 -1.00976 D49 -3.04055 -0.00157 -0.00082 -0.06989 -0.07070 -3.11124 D50 3.01980 0.00064 -0.00334 0.11726 0.11389 3.13369 D51 1.15349 0.00115 -0.00328 0.11706 0.11375 1.26724 D52 0.87592 -0.00132 -0.00331 0.10948 0.10617 0.98209 D53 -0.99039 -0.00081 -0.00326 0.10929 0.10603 -0.88436 D54 -1.18746 0.00036 -0.00314 0.11390 0.11079 -1.07667 D55 -3.05376 0.00088 -0.00308 0.11370 0.11064 -2.94312 D56 3.12702 0.00018 0.00001 0.00810 0.00812 3.13514 D57 0.00112 -0.00009 0.00008 0.00051 0.00063 0.00175 D58 0.00546 0.00003 -0.00055 0.01311 0.01257 0.01803 D59 -3.12044 -0.00023 -0.00049 0.00553 0.00508 -3.11536 D60 -0.03431 0.00055 0.00010 0.00906 0.00919 -0.02511 D61 -3.12335 -0.00049 -0.00022 -0.00454 -0.00477 -3.12812 D62 3.09147 0.00066 0.00054 0.00506 0.00564 3.09711 D63 0.00243 -0.00038 0.00022 -0.00853 -0.00833 -0.00589 D64 3.12035 -0.00017 0.00037 -0.01903 -0.01868 3.10167 D65 -0.00203 -0.00029 -0.00017 -0.01417 -0.01434 -0.01636 D66 3.07691 0.00066 0.00056 -0.00022 0.00034 3.07725 D67 0.01886 0.00032 0.00031 -0.00592 -0.00560 0.01326 D68 -0.08036 0.00090 0.00049 0.00732 0.00781 -0.07256 D69 -3.13841 0.00056 0.00024 0.00163 0.00186 -3.13655 D70 0.01720 -0.00025 -0.00018 -0.00155 -0.00174 0.01546 D71 -3.10932 -0.00049 -0.00012 -0.00880 -0.00891 -3.11824 D72 0.04373 -0.00086 -0.00015 -0.01640 -0.01652 0.02721 D73 3.11970 0.00069 0.00026 0.00093 0.00118 3.12088 D74 -0.00180 0.00085 -0.00018 0.02652 0.02632 0.02452 D75 3.05667 0.00080 0.00106 -0.02355 -0.02282 3.03384 D76 -3.08786 -0.00073 -0.00053 0.01139 0.01100 -3.07687 D77 -0.02939 -0.00077 0.00071 -0.03868 -0.03815 -0.06754 D78 -2.09072 -0.00120 -0.00055 0.02792 0.02734 -2.06338 D79 2.09040 0.00392 -0.00121 0.06379 0.06265 2.15305 D80 -0.03420 0.00076 -0.00108 0.04439 0.04322 0.00901 D81 0.01214 -0.00085 -0.00035 0.01120 0.01082 0.02296 D82 -2.08993 0.00427 -0.00100 0.04707 0.04613 -2.04380 D83 2.06866 0.00111 -0.00087 0.02767 0.02670 2.09535 D84 2.06041 -0.00173 -0.00032 0.01707 0.01673 2.07714 D85 -0.04166 0.00339 -0.00098 0.05295 0.05204 0.01038 D86 -2.16626 0.00023 -0.00085 0.03355 0.03261 -2.13365 D87 2.61641 0.00125 0.00021 -0.01071 -0.01046 2.60594 D88 0.45657 0.00070 -0.00009 -0.00247 -0.00265 0.45392 D89 -1.56333 0.00223 -0.00004 0.00020 0.00018 -1.56314 D90 -0.42605 -0.00131 0.00066 -0.01813 -0.01752 -0.44357 D91 -2.60794 0.00086 0.00058 -0.00099 -0.00038 -2.60832 D92 1.51882 -0.00074 0.00090 -0.02025 -0.01931 1.49951 D93 1.55342 0.00281 0.00084 0.00816 0.00896 1.56238 D94 -0.62846 0.00498 0.00076 0.02530 0.02610 -0.60236 D95 -2.78490 0.00338 0.00108 0.00604 0.00717 -2.77773 D96 -2.53481 -0.00059 0.00130 -0.02292 -0.02168 -2.55648 D97 1.56649 0.00157 0.00122 -0.00578 -0.00454 1.56196 D98 -0.58994 -0.00003 0.00154 -0.02504 -0.02347 -0.61340 D99 2.72450 -0.00075 0.01012 -0.07175 -0.06208 2.66242 D100 0.76570 -0.00116 0.00995 -0.07130 -0.06068 0.70502 D101 -1.40965 0.00123 0.00965 -0.05028 -0.04085 -1.45050 D102 2.74213 0.00445 -0.00035 0.01178 0.01153 2.75367 D103 0.71707 0.00093 -0.00065 0.01299 0.01226 0.72933 D104 -1.32860 0.00035 -0.00069 -0.00023 -0.00089 -1.32949 D105 -1.46807 0.00497 0.00029 0.00021 0.00051 -1.46756 D106 2.79006 0.00145 -0.00002 0.00142 0.00124 2.79130 D107 0.74438 0.00087 -0.00006 -0.01180 -0.01191 0.73247 D108 0.79622 0.00173 -0.00030 -0.01628 -0.01636 0.77986 D109 -1.22884 -0.00178 -0.00060 -0.01507 -0.01564 -1.24447 D110 3.00868 -0.00236 -0.00064 -0.02829 -0.02879 2.97989 D111 -3.09404 -0.00063 -0.00198 -0.01119 -0.01323 -3.10726 D112 1.19625 -0.00262 -0.00235 -0.00744 -0.00982 1.18644 D113 -1.01055 0.00178 -0.00207 0.02042 0.01844 -0.99212 D114 -2.62428 -0.00043 0.00461 -0.04511 -0.04037 -2.66465 D115 0.61879 -0.00022 0.00312 0.01511 0.01830 0.63709 D116 -0.62577 -0.00236 0.00506 -0.06532 -0.06036 -0.68613 D117 2.61730 -0.00215 0.00357 -0.00510 -0.00169 2.61561 D118 1.45429 0.00221 0.00491 -0.03426 -0.02930 1.42499 D119 -1.58583 0.00241 0.00342 0.02595 0.02938 -1.55645 D120 -0.74086 -0.00109 0.00044 -0.00523 -0.00470 -0.74556 D121 -2.88235 0.00544 0.00031 0.02528 0.02585 -2.85650 D122 1.30781 0.00132 0.00049 0.00209 0.00253 1.31034 D123 3.09181 -0.00100 0.00054 -0.02036 -0.01982 3.07199 D124 -0.05291 -0.00036 0.00050 -0.01025 -0.00975 -0.06266 D125 0.92012 -0.00011 0.00052 -0.01487 -0.01435 0.90577 D126 -2.22461 0.00054 0.00048 -0.00476 -0.00427 -2.22888 D127 -1.14113 -0.00032 0.00050 -0.01449 -0.01400 -1.15513 D128 1.99733 0.00033 0.00046 -0.00438 -0.00392 1.99341 D129 2.92338 0.00001 -0.00169 0.05143 0.04975 2.97313 D130 -1.30871 -0.00013 -0.00149 0.04425 0.04278 -1.26593 D131 -1.20004 -0.00006 -0.00181 0.05165 0.04984 -1.15021 D132 0.85105 -0.00020 -0.00161 0.04447 0.04287 0.89392 D133 0.85876 -0.00001 -0.00185 0.05406 0.05219 0.91095 D134 2.90985 -0.00016 -0.00165 0.04688 0.04522 2.95507 D135 3.12349 0.00073 0.00006 0.01044 0.01050 3.13399 D136 -0.01501 0.00009 0.00010 0.00043 0.00053 -0.01447 Item Value Threshold Converged? Maximum Force 0.012094 0.002500 NO RMS Force 0.002276 0.001667 NO Maximum Displacement 0.401851 0.010000 NO RMS Displacement 0.102225 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.737130 0.000000 3 C 6.671988 4.368857 0.000000 4 C 3.358164 10.758586 7.066648 0.000000 5 C 2.874557 9.582790 6.254716 1.531454 0.000000 6 C 2.827656 7.473595 5.075530 4.266809 2.873040 7 C 8.391099 2.670817 2.122218 9.130369 8.215845 8 C 9.680877 2.307467 3.521105 10.540093 9.614695 9 C 7.830956 2.229685 2.208689 8.629150 7.542127 10 C 4.213640 6.474951 4.269503 4.834931 3.392168 11 C 5.395297 5.833581 4.813062 6.290011 4.794411 12 C 6.223238 4.292888 3.816223 7.194490 5.797136 13 C 6.000346 4.413393 2.547876 6.470571 5.239459 14 C 4.770175 11.699379 8.075452 1.539457 2.507118 15 C 5.630398 12.968585 9.125942 2.505748 3.857318 16 N 10.491851 3.530832 4.284540 11.302738 10.504051 17 N 5.599342 11.115608 7.578184 2.459639 2.886325 18 N 10.271891 1.332108 4.437553 11.264914 10.207853 19 N 8.566166 1.342640 3.531187 9.504819 8.290700 20 N 7.735934 4.031463 1.306801 8.247221 7.508704 21 N 6.655681 3.575227 1.388495 7.255266 6.193895 22 O 6.285564 6.434046 5.633984 6.610417 5.123831 23 O 7.538157 3.908634 4.644564 8.359184 6.936497 24 O 6.881042 13.845089 10.071267 3.699998 4.878526 25 O 5.490099 13.266261 9.276690 2.773411 4.287443 26 O 4.611406 5.626575 2.855543 5.169783 3.960095 27 S 1.819199 8.483319 5.197010 2.788459 1.835464 28 H 1.092784 9.348741 6.523751 4.383109 3.817790 29 H 1.093010 10.259642 7.445382 3.565741 2.976330 30 H 1.091330 10.494530 7.131036 3.099597 3.144246 31 H 10.446900 1.086873 5.401805 11.548710 10.303699 32 H 6.031987 5.430453 1.080536 6.148812 5.479473 33 H 3.698596 10.495731 6.549973 1.095970 2.171852 34 H 2.983118 11.400329 7.740364 1.093077 2.189316 35 H 3.004086 10.010328 7.021506 2.196869 1.094736 36 H 3.808585 9.069446 5.777434 2.160509 1.093348 37 H 2.955860 8.253234 6.123179 4.380512 2.956084 38 H 2.925630 7.105339 4.968266 5.054221 3.791085 39 H 4.557744 7.119970 4.755342 4.417442 2.985987 40 H 5.292054 6.266287 5.571998 6.672853 5.163412 41 H 6.027473 4.118933 3.814793 7.473757 6.116036 42 H 6.590080 4.798438 3.030926 6.540614 5.344172 43 H 4.887369 12.085909 8.707751 2.163505 2.726625 44 H 11.399382 3.832986 5.272338 12.295761 11.473749 45 H 10.272355 4.354220 4.105056 10.967214 10.289283 46 H 6.482093 11.826891 8.420011 3.348230 3.756580 47 H 5.941247 11.016125 7.273807 2.769289 3.368025 48 H 7.160905 6.000002 5.871011 7.562663 6.083265 49 H 8.116797 2.925760 4.384171 8.991005 7.623599 50 H 7.466403 14.640413 10.757643 4.385225 5.684431 6 7 8 9 10 6 C 0.000000 7 C 6.595545 0.000000 8 C 7.874898 1.414416 0.000000 9 C 5.699665 1.396439 2.387223 0.000000 10 C 1.517148 5.724753 7.009946 4.700840 0.000000 11 C 2.571108 5.757118 6.864012 4.501920 1.549430 12 C 3.531810 4.356335 5.372748 3.036265 2.420975 13 C 3.559985 3.627346 4.877380 2.537222 2.291587 14 C 5.374342 10.144767 11.558509 9.595839 5.715639 15 C 6.711882 11.235517 12.644311 10.812719 7.142390 16 N 8.918875 2.419724 1.345413 3.645367 8.130049 17 N 5.521869 9.609627 11.006105 9.047319 5.462845 18 N 8.234238 2.377273 1.348582 2.680995 7.305841 19 N 6.204264 2.443783 2.818048 1.347514 5.148849 20 N 6.268429 1.381648 2.559233 2.292637 5.513857 21 N 4.567883 2.207051 3.529766 1.383507 3.552186 22 O 3.529105 6.556941 7.626101 5.258898 2.383170 23 O 4.778119 4.713763 5.477947 3.318049 3.587701 24 O 7.747848 12.168194 13.572032 11.717413 8.041720 25 O 7.004662 11.391423 12.786515 11.075354 7.588925 26 O 2.383944 4.456989 5.804913 3.611927 1.429986 27 S 1.844986 7.054425 8.414574 6.456568 2.780348 28 H 2.985951 8.065920 9.280020 7.548551 4.405721 29 H 2.981286 9.123272 10.407967 8.435300 4.416688 30 H 3.797434 8.940252 10.242547 8.508576 5.074726 31 H 8.077899 3.757506 3.271412 3.215507 7.070975 32 H 4.728728 3.176733 4.552470 3.235515 4.056140 33 H 4.594240 8.654505 10.056668 8.306083 5.034420 34 H 4.590749 9.771944 11.166107 9.290283 5.436866 35 H 2.922997 8.882733 10.257110 8.083095 3.580607 36 H 3.059901 7.735796 9.136657 7.032397 3.051753 37 H 1.095032 7.585905 8.836369 6.605191 2.169394 38 H 1.094204 6.284852 7.485964 5.440918 2.156999 39 H 2.167791 6.329930 7.640735 5.325152 1.097607 40 H 2.628900 6.385296 7.413255 5.135126 2.227688 41 H 3.564242 4.167786 5.110533 2.958882 2.858585 42 H 4.124940 4.108245 5.311463 3.068970 2.674770 43 H 5.433827 10.722677 12.131195 10.056868 5.852125 44 H 9.797988 3.323968 2.038668 4.425548 9.008047 45 H 8.913214 2.639537 2.052344 4.011428 8.193472 46 H 6.335523 10.411889 11.793131 9.812135 6.208132 47 H 5.911546 9.330124 10.714793 8.901321 5.768348 48 H 4.362452 6.494068 7.429921 5.137313 3.184734 49 H 5.451428 4.037564 4.632859 2.676730 4.284477 50 H 8.554042 12.869013 14.267506 12.485394 8.905588 11 12 13 14 15 11 C 0.000000 12 C 1.548755 0.000000 13 C 2.390760 1.543962 0.000000 14 C 7.067808 8.064615 7.328862 0.000000 15 C 8.542806 9.481301 8.662673 1.533244 0.000000 16 N 8.111299 6.651843 6.040750 12.342373 13.325990 17 N 6.744713 7.640880 6.788498 1.463470 2.526122 18 N 6.869068 5.322334 5.173330 12.253269 13.432375 19 N 4.530229 2.986572 3.103006 10.421091 11.722699 20 N 5.915911 4.735985 3.653599 9.278476 10.255548 21 N 3.712351 2.521438 1.455672 8.217142 9.429605 22 O 1.407845 2.454845 3.103268 7.098530 8.620668 23 O 2.386384 1.383602 2.499835 9.094427 10.548448 24 O 9.367866 10.344268 9.520145 2.374148 1.343436 25 O 9.052842 9.914133 9.063742 2.437234 1.210564 26 O 2.403160 2.325949 1.430207 6.166575 7.469555 27 S 4.211888 4.944340 4.448304 4.163227 5.292779 28 H 5.426447 6.085395 5.980811 5.831467 6.675332 29 H 5.443875 6.485526 6.446798 4.764306 5.683587 30 H 6.362163 7.131888 6.746216 4.530445 5.117131 31 H 6.223960 4.741379 5.128860 12.457693 13.775661 32 H 4.926648 4.235916 2.834790 7.158579 8.137417 33 H 6.562118 7.256542 6.341466 2.159203 2.755326 34 H 6.855369 7.802269 7.189634 2.158565 2.669231 35 H 4.762155 5.982912 5.685335 2.812354 4.193951 36 H 4.433185 5.360162 4.667049 2.709008 4.153056 37 H 2.852313 4.122149 4.388725 5.328223 6.697616 38 H 2.837102 3.477580 3.685237 6.290952 7.545404 39 H 2.139297 3.129347 2.793152 5.045170 6.524065 40 H 1.099656 2.185125 3.305638 7.518490 8.979701 41 H 2.166959 1.103731 2.132116 8.503002 9.868205 42 H 2.754867 2.185207 1.100187 7.189233 8.539818 43 H 7.071865 8.228582 7.676671 1.098382 2.127815 44 H 8.887565 7.390437 6.900984 13.340402 14.333314 45 H 8.362809 6.982021 6.192232 12.016072 12.909760 46 H 7.380243 8.329089 7.523467 2.051533 2.796262 47 H 7.113631 7.833916 6.810736 2.053999 2.692578 48 H 1.934352 2.469103 3.343607 8.035795 9.556232 49 H 3.250414 1.920264 2.724603 9.780332 11.195242 50 H 10.265687 11.212792 10.351303 3.219168 1.882708 16 17 18 19 20 16 N 0.000000 17 N 11.803388 0.000000 18 N 2.318906 11.676907 0.000000 19 N 4.162403 9.848947 2.407672 0.000000 20 N 3.072654 8.780428 3.717367 3.588560 0.000000 21 N 4.626320 7.692129 4.042229 2.464635 2.257766 22 O 8.898692 6.585420 7.545697 5.151495 6.751407 23 O 6.815587 8.540143 5.125059 2.735797 5.380531 24 O 14.264822 2.864957 14.337071 12.590468 11.207071 25 O 13.386849 3.526471 13.646371 12.058345 10.336723 26 O 6.845916 5.824510 6.274414 4.351581 4.113569 27 S 9.271756 4.544915 9.031533 7.256789 6.371824 28 H 10.065636 6.593435 9.844209 8.252335 7.482910 29 H 11.296224 5.667834 10.901541 9.050023 8.561478 30 H 10.956933 5.523165 10.937426 9.347433 8.148888 31 H 4.373262 11.863325 2.055331 2.061037 5.117208 32 H 5.195807 6.698352 5.514119 4.518513 2.124032 33 H 10.719536 2.723938 10.884211 9.296199 7.656724 34 H 11.906976 3.396793 11.895298 10.160296 8.884588 35 H 11.222096 3.313127 10.740927 8.693123 8.295380 36 H 10.049855 2.487237 9.711378 7.768283 7.057935 37 H 9.923677 5.581001 9.104410 6.973167 7.324945 38 H 8.505475 6.514928 7.821234 5.918093 6.035338 39 H 8.745812 4.618128 7.957969 5.780347 6.043340 40 H 8.663458 7.372685 7.333158 5.040789 6.610261 41 H 6.351799 8.231958 5.066406 2.935236 4.593595 42 H 6.453560 6.449780 5.576344 3.528937 4.111399 43 H 12.992125 2.067115 12.735372 10.775688 9.953373 44 H 1.009847 12.795691 2.507243 4.714311 4.078184 45 H 1.009045 11.504058 3.240284 4.779871 2.805166 46 H 12.607716 1.017543 12.425009 10.556854 9.620114 47 H 11.421292 1.019696 11.473717 9.798777 8.405972 48 H 8.739888 7.458379 7.190734 4.795995 6.875576 49 H 5.977124 9.198391 4.170442 1.829876 4.899997 50 H 14.903468 3.774818 15.082340 13.403836 11.851548 21 22 23 24 25 21 N 0.000000 22 O 4.516623 0.000000 23 O 3.262764 2.642429 0.000000 24 O 10.341553 9.269617 11.315689 0.000000 25 O 9.701897 9.296837 11.068963 2.256248 0.000000 26 O 2.324485 3.329220 3.591833 8.423278 7.794912 27 S 5.174540 5.024188 6.255350 6.465156 5.396725 28 H 6.491115 6.494438 7.415634 7.944615 6.467007 29 H 7.272943 6.197641 7.719646 6.844067 5.665292 30 H 7.299287 7.210695 8.467040 6.421528 4.774005 31 H 4.493206 6.718093 4.089279 14.628556 14.117287 32 H 2.152321 5.719212 5.220719 9.095982 8.253072 33 H 6.934900 6.971105 8.452808 3.968744 2.777180 34 H 7.939876 7.280542 9.018432 3.947004 2.590492 35 H 6.784016 4.971262 7.045094 5.096100 4.721820 36 H 5.676846 4.576437 6.399367 4.997342 4.754997 37 H 5.523197 3.543656 5.210886 7.664261 7.068822 38 H 4.455425 4.059313 4.770189 8.651689 7.710854 39 H 4.125385 2.299948 4.064341 7.298936 7.113807 40 H 4.474171 2.073074 2.895367 9.848677 9.440659 41 H 2.624352 3.353438 2.093128 10.829203 10.184949 42 H 2.116596 2.950441 2.689886 9.268710 9.057586 43 H 8.697355 7.002650 9.203647 2.655950 3.067868 44 H 5.519455 9.657633 7.436417 15.271545 14.392443 45 H 4.741954 9.184303 7.303539 13.857433 12.908354 46 H 8.481588 7.053143 9.129094 2.641959 3.942842 47 H 7.553342 7.028763 8.751211 3.046167 3.504914 48 H 4.633249 0.972172 2.125871 10.176212 10.242875 49 H 3.020186 3.614457 1.001566 11.988267 11.665467 50 H 11.108717 10.212430 12.214674 0.975924 2.315147 26 27 28 29 30 26 O 0.000000 27 S 3.025712 0.000000 28 H 4.665236 2.382497 0.000000 29 H 5.112359 2.437010 1.794482 0.000000 30 H 5.325008 2.395805 1.779730 1.797297 0.000000 31 H 6.383122 9.239559 10.042479 10.893421 11.261680 32 H 2.655264 4.509001 6.000132 6.851023 6.380243 33 H 5.060867 2.930581 4.592393 4.182137 3.312298 34 H 5.821552 3.055293 4.027844 3.114175 2.485961 35 H 4.476014 2.419552 3.961301 2.697777 3.426387 36 H 3.546930 2.380516 4.643044 3.960875 4.136027 37 H 3.348722 2.437653 3.243098 2.693304 3.968740 38 H 2.623673 2.362427 2.667186 3.209596 3.932626 39 H 2.077146 3.011780 4.980114 4.662821 5.315176 40 H 3.176584 4.452397 5.202996 5.214423 6.336666 41 H 2.611151 4.964392 5.700500 6.354281 6.948971 42 H 2.088540 4.915162 6.721575 6.973857 7.290690 43 H 6.534340 4.478487 5.972556 4.631473 4.763480 44 H 7.762469 10.217868 10.931554 12.191246 11.882936 45 H 6.837043 9.063390 9.872059 11.138329 10.644889 46 H 6.652802 5.487585 7.499898 6.445956 6.411607 47 H 5.883887 4.782750 6.880265 6.179502 5.773117 48 H 3.910900 5.909096 7.291798 7.087267 8.106135 49 H 3.985735 6.817533 7.916093 8.395941 9.010304 50 H 9.228241 7.171905 8.509960 7.463814 6.893962 31 32 33 34 35 31 H 0.000000 32 H 6.447459 0.000000 33 H 11.353978 5.557685 0.000000 34 H 12.184403 6.833810 1.760604 0.000000 35 H 10.646751 6.339424 3.096963 2.549147 0.000000 36 H 9.787656 5.025015 2.523605 3.082516 1.773574 37 H 8.765623 5.787193 4.943520 4.601924 2.590597 38 H 7.700267 4.752191 5.281281 5.245063 3.878985 39 H 7.707117 4.418903 4.686902 5.160478 3.149125 40 H 6.558532 5.710340 7.042033 7.089445 4.966593 41 H 4.588077 4.303967 7.502734 7.963673 6.316330 42 H 5.458852 3.217818 6.421650 7.376337 5.785761 43 H 12.777538 7.857039 3.062769 2.502874 2.580731 44 H 4.483586 6.200265 11.722198 12.890201 12.168758 45 H 5.272951 4.872985 10.307229 11.557012 11.077880 46 H 12.537874 7.571013 3.685158 4.175510 3.988057 47 H 11.821991 6.339230 2.615652 3.733567 4.025913 48 H 6.152801 6.116115 7.886694 8.243786 5.942820 49 H 3.103671 5.132793 8.983982 9.657798 7.827192 50 H 15.451114 9.751590 4.542153 4.485300 5.933171 36 37 38 39 40 36 H 0.000000 37 H 3.266634 0.000000 38 H 4.063024 1.797767 0.000000 39 H 2.380142 2.516685 3.074266 0.000000 40 H 5.007926 2.653361 2.646774 2.923199 0.000000 41 H 5.846410 4.222007 3.169098 3.793594 2.358970 42 H 4.582059 4.835584 4.480537 2.744966 3.814038 43 H 3.026528 5.165052 6.386135 5.151612 7.417571 44 H 11.021719 10.782393 9.343961 9.644193 9.393203 45 H 9.859624 9.958671 8.525461 8.777250 8.952564 46 H 3.335045 6.292192 7.365767 5.279490 8.010402 47 H 2.902683 6.139260 6.840036 4.980331 7.822131 48 H 5.505683 4.408388 4.751184 3.200438 2.460872 49 H 7.076056 5.999182 5.327415 4.819190 3.733567 50 H 5.866140 8.492331 9.414104 8.200940 10.734867 41 42 43 44 45 41 H 0.000000 42 H 3.054601 0.000000 43 H 8.685748 7.535686 0.000000 44 H 7.058323 7.306351 13.977466 0.000000 45 H 6.688827 6.602838 12.729533 1.748373 0.000000 46 H 8.991568 7.085154 2.309038 13.592125 12.327466 47 H 8.407628 6.454339 2.924174 12.420115 11.054849 48 H 3.396178 3.140207 7.944842 9.429737 9.123040 49 H 2.311975 2.976511 9.968083 6.538627 6.542015 50 H 11.661950 10.124329 3.526368 15.912730 14.448273 46 47 48 49 50 46 H 0.000000 47 H 1.630152 0.000000 48 H 7.891091 7.867476 0.000000 49 H 9.818399 9.320968 3.093640 0.000000 50 H 3.569271 3.812763 11.123497 12.865905 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.031965 0.507594 3.144130 2 6 0 -6.058493 0.383761 -0.342981 3 6 0 -2.298480 -1.829490 -0.117743 4 6 0 4.633822 -0.555917 0.390902 5 6 0 3.501722 0.472141 0.308438 6 6 0 1.103578 1.617999 1.399434 7 6 0 -4.414910 -1.698364 -0.032084 8 6 0 -5.816268 -1.881087 0.026063 9 6 0 -3.970336 -0.391737 -0.244505 10 6 0 0.292805 1.555481 0.118623 11 6 0 -0.720266 2.716829 -0.041663 12 6 0 -2.082161 1.980425 -0.081576 13 6 0 -1.657296 0.589041 -0.598643 14 6 0 5.610456 -0.338038 -0.778988 15 6 0 6.797380 -1.297544 -0.632709 16 7 0 -6.380441 -3.087320 0.218017 17 7 0 4.894531 -0.433486 -2.051815 18 7 0 -6.616441 -0.806252 -0.126010 19 7 0 -4.753720 0.689933 -0.423650 20 7 0 -3.354340 -2.579389 0.057010 21 7 0 -2.590151 -0.481479 -0.278096 22 8 0 -0.428900 3.361277 -1.258962 23 8 0 -2.958864 2.706199 -0.868340 24 8 0 7.630553 -1.198562 -1.681920 25 8 0 6.966201 -2.053613 0.297519 26 8 0 -0.451865 0.334726 0.127822 27 16 0 2.204072 0.146444 1.565001 28 1 0 2.261323 0.509948 3.918908 29 1 0 3.540625 1.474453 3.110651 30 1 0 3.742024 -0.295681 3.348008 31 1 0 -6.745860 1.216722 -0.465440 32 1 0 -1.275653 -2.177875 -0.114328 33 1 0 4.231053 -1.573461 0.331479 34 1 0 5.184718 -0.483133 1.332196 35 1 0 3.859243 1.499462 0.431872 36 1 0 3.005307 0.395727 -0.662718 37 1 0 1.708140 2.529985 1.442798 38 1 0 0.444056 1.555677 2.270313 39 1 0 0.946667 1.586160 -0.762436 40 1 0 -0.702209 3.430381 0.794854 41 1 0 -2.426681 1.828829 0.955992 42 1 0 -1.456451 0.627733 -1.679650 43 1 0 6.017853 0.680359 -0.721228 44 1 0 -7.384158 -3.153397 0.307334 45 1 0 -5.807993 -3.909365 0.339332 46 1 0 5.495042 -0.135236 -2.817208 47 1 0 4.643987 -1.402716 -2.245723 48 1 0 -1.255304 3.759916 -1.580305 49 1 0 -3.830797 2.214205 -0.839885 50 1 0 8.365771 -1.822626 -1.532168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3274108 0.0642316 0.0595283 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2689.2399639781 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02172096 A.U. after 13 cycles Convg = 0.4457D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005530763 RMS 0.000908562 Step number 14 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 4.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00242 0.00256 0.00303 0.00324 Eigenvalues --- 0.00353 0.00427 0.00556 0.00685 0.01040 Eigenvalues --- 0.01378 0.01403 0.01811 0.01855 0.02096 Eigenvalues --- 0.02175 0.02221 0.02230 0.02307 0.02350 Eigenvalues --- 0.02365 0.02423 0.02621 0.02835 0.02910 Eigenvalues --- 0.03181 0.03420 0.03800 0.03941 0.04006 Eigenvalues --- 0.04123 0.04239 0.04249 0.04331 0.04487 Eigenvalues --- 0.04647 0.04833 0.05078 0.05154 0.05312 Eigenvalues --- 0.05373 0.05414 0.05506 0.05927 0.06135 Eigenvalues --- 0.06302 0.06532 0.06979 0.07185 0.07708 Eigenvalues --- 0.07765 0.07806 0.09049 0.09185 0.09278 Eigenvalues --- 0.10895 0.11820 0.12682 0.12735 0.13492 Eigenvalues --- 0.13775 0.13975 0.15290 0.15713 0.15977 Eigenvalues --- 0.15999 0.16000 0.16000 0.16005 0.16007 Eigenvalues --- 0.16029 0.16044 0.16054 0.16598 0.16889 Eigenvalues --- 0.17412 0.17762 0.19152 0.19449 0.20019 Eigenvalues --- 0.22060 0.22219 0.23022 0.23575 0.23797 Eigenvalues --- 0.24314 0.24838 0.24997 0.25006 0.25124 Eigenvalues --- 0.25801 0.25819 0.25995 0.26429 0.26831 Eigenvalues --- 0.27310 0.28040 0.28311 0.28633 0.28877 Eigenvalues --- 0.33876 0.34258 0.34306 0.34325 0.34361 Eigenvalues --- 0.34452 0.34483 0.34628 0.34638 0.34679 Eigenvalues --- 0.34830 0.34860 0.34868 0.34912 0.35150 Eigenvalues --- 0.36322 0.36617 0.38479 0.38720 0.39858 Eigenvalues --- 0.40915 0.41449 0.43127 0.43978 0.44019 Eigenvalues --- 0.44084 0.44557 0.46716 0.50046 0.50673 Eigenvalues --- 0.50926 0.51304 0.51633 0.52890 0.53678 Eigenvalues --- 0.54991 0.55705 0.61233 0.62581 0.64271 Eigenvalues --- 0.68249 0.72351 0.85378 0.978011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.349 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20642 -0.24900 0.04259 Cosine: 0.988 > 0.840 Length: 1.010 GDIIS step was calculated using 3 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.07412872 RMS(Int)= 0.00113329 Iteration 2 RMS(Cart)= 0.00283490 RMS(Int)= 0.00005895 Iteration 3 RMS(Cart)= 0.00000347 RMS(Int)= 0.00005892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005892 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.43779 0.00146 0.00122 0.00551 0.00673 3.44452 R2 2.06506 -0.00001 0.00016 -0.00009 0.00007 2.06513 R3 2.06549 -0.00018 -0.00024 -0.00026 -0.00050 2.06499 R4 2.06232 0.00024 0.00020 0.00089 0.00109 2.06340 R5 2.51732 0.00078 0.00077 0.00079 0.00156 2.51888 R6 2.53722 0.00019 -0.00002 0.00099 0.00099 2.53821 R7 2.05389 0.00019 0.00062 0.00130 0.00192 2.05581 R8 2.46950 0.00008 -0.00017 -0.00015 -0.00035 2.46914 R9 2.62388 0.00189 0.00108 0.00451 0.00558 2.62946 R10 2.04192 0.00022 0.00052 0.00124 0.00176 2.04368 R11 2.89403 -0.00046 -0.00109 -0.00165 -0.00274 2.89129 R12 2.90915 0.00043 -0.00082 0.00167 0.00086 2.91001 R13 2.07108 0.00044 0.00000 0.00151 0.00151 2.07260 R14 2.06562 0.00005 0.00012 0.00013 0.00026 2.06587 R15 3.46852 0.00069 -0.00038 0.00139 0.00101 3.46953 R16 2.06875 0.00062 0.00039 0.00180 0.00219 2.07094 R17 2.06613 0.00039 0.00002 0.00154 0.00157 2.06770 R18 2.86700 0.00360 0.00257 0.01184 0.01441 2.88140 R19 3.48652 0.00099 0.00010 0.00311 0.00322 3.48974 R20 2.06931 -0.00065 -0.00049 -0.00158 -0.00207 2.06724 R21 2.06775 0.00021 0.00040 0.00033 0.00072 2.06847 R22 2.67286 0.00004 -0.00022 0.00053 0.00029 2.67315 R23 2.63889 -0.00036 -0.00057 -0.00153 -0.00208 2.63680 R24 2.61094 0.00140 0.00093 0.00258 0.00349 2.61442 R25 2.54246 -0.00052 0.00023 -0.00068 -0.00045 2.54201 R26 2.54845 0.00034 0.00014 0.00107 0.00119 2.54964 R27 2.54643 -0.00158 -0.00105 -0.00289 -0.00393 2.54251 R28 2.61445 0.00207 0.00051 0.00439 0.00494 2.61939 R29 2.92800 0.00055 0.00302 0.00504 0.00794 2.93594 R30 2.70228 0.00125 0.00094 0.00510 0.00597 2.70825 R31 2.07418 0.00027 0.00010 0.00085 0.00095 2.07513 R32 2.92672 -0.00028 -0.00124 -0.00163 -0.00286 2.92386 R33 2.66044 -0.00208 0.00031 -0.00400 -0.00369 2.65675 R34 2.07805 0.00078 0.00023 0.00110 0.00134 2.07939 R35 2.91767 0.00150 -0.00126 0.00471 0.00356 2.92123 R36 2.61463 0.00251 0.00149 0.00649 0.00798 2.62261 R37 2.08575 -0.00109 -0.00057 -0.00341 -0.00398 2.08177 R38 2.75082 -0.00405 -0.00355 -0.01006 -0.01361 2.73721 R39 2.70270 0.00201 0.00222 0.00268 0.00497 2.70767 R40 2.07905 -0.00101 -0.00052 -0.00310 -0.00362 2.07543 R41 2.89741 0.00132 0.00132 0.00449 0.00581 2.90323 R42 2.76556 0.00076 0.00020 0.00237 0.00257 2.76813 R43 2.07564 0.00020 0.00015 0.00066 0.00081 2.07645 R44 2.53873 0.00318 0.00073 0.00513 0.00586 2.54459 R45 2.28763 0.00028 -0.00015 -0.00012 -0.00027 2.28736 R46 1.90833 -0.00027 0.00029 0.00055 0.00084 1.90918 R47 1.90682 -0.00030 0.00030 0.00048 0.00078 1.90760 R48 1.92288 0.00036 0.00036 0.00075 0.00111 1.92398 R49 1.92695 0.00041 0.00037 0.00101 0.00138 1.92833 R50 1.83714 0.00316 0.00116 0.00539 0.00655 1.84369 R51 1.89269 -0.00553 -0.00289 -0.01067 -0.01356 1.87912 R52 1.84423 0.00098 0.00092 0.00269 0.00361 1.84784 A1 1.87018 0.00022 0.00066 0.00131 0.00196 1.87214 A2 1.93993 -0.00066 -0.00213 -0.00242 -0.00455 1.93538 A3 1.88824 -0.00060 0.00183 -0.00664 -0.00481 1.88342 A4 1.92623 0.00048 0.00041 0.00532 0.00574 1.93197 A5 1.90495 0.00011 -0.00087 0.00097 0.00009 1.90504 A6 1.93267 0.00042 0.00015 0.00128 0.00141 1.93409 A7 2.24022 -0.00012 0.00123 -0.00016 0.00095 2.24116 A8 2.02428 -0.00016 -0.00063 -0.00155 -0.00235 2.02193 A9 2.01868 0.00028 -0.00059 0.00190 0.00114 2.01982 A10 1.98540 -0.00022 -0.00042 0.00125 0.00068 1.98609 A11 2.18877 0.00029 0.00099 0.00162 0.00260 2.19136 A12 2.10857 -0.00007 -0.00067 -0.00231 -0.00300 2.10557 A13 1.91032 -0.00001 -0.00113 0.00092 -0.00021 1.91011 A14 1.92695 0.00018 -0.00227 0.00360 0.00132 1.92827 A15 1.95437 -0.00011 0.00163 -0.00217 -0.00054 1.95383 A16 1.90005 -0.00011 0.00037 -0.00070 -0.00035 1.89971 A17 1.90208 0.00019 0.00137 0.00166 0.00303 1.90511 A18 1.86892 -0.00014 0.00011 -0.00338 -0.00327 1.86565 A19 1.94620 0.00112 0.00153 0.00059 0.00213 1.94833 A20 1.96326 0.00029 0.00057 0.00495 0.00550 1.96876 A21 1.91404 -0.00025 -0.00007 0.00201 0.00193 1.91597 A22 1.89676 -0.00125 -0.00277 -0.01184 -0.01461 1.88214 A23 1.84907 -0.00056 0.00116 -0.00615 -0.00500 1.84407 A24 1.89022 0.00059 -0.00045 0.01003 0.00952 1.89973 A25 1.94084 0.00025 0.00080 -0.00211 -0.00133 1.93951 A26 1.94206 0.00115 0.00236 0.00763 0.00995 1.95201 A27 1.92566 0.00006 -0.00163 0.00750 0.00582 1.93148 A28 1.90859 -0.00158 -0.00288 -0.01615 -0.01900 1.88959 A29 1.81591 0.00054 0.00218 0.00913 0.01130 1.82722 A30 1.92697 -0.00050 -0.00094 -0.00639 -0.00733 1.91964 A31 2.02924 -0.00001 -0.00076 -0.00057 -0.00132 2.02792 A32 2.31243 -0.00069 0.00021 -0.00196 -0.00172 2.31072 A33 1.94130 0.00069 0.00054 0.00242 0.00292 1.94421 A34 2.13785 0.00007 -0.00015 0.00013 -0.00001 2.13784 A35 2.07176 -0.00005 -0.00033 0.00054 0.00018 2.07193 A36 2.07355 -0.00002 0.00049 -0.00068 -0.00017 2.07338 A37 2.19719 0.00052 0.00266 0.00158 0.00411 2.20131 A38 1.83444 -0.00041 -0.00041 -0.00048 -0.00102 1.83341 A39 2.25081 -0.00008 -0.00208 -0.00017 -0.00240 2.24840 A40 1.98872 0.00000 0.00087 -0.00215 -0.00120 1.98752 A41 1.88393 0.00085 -0.00201 -0.00493 -0.00685 1.87708 A42 1.93709 -0.00013 0.00141 -0.00117 0.00019 1.93729 A43 1.87553 -0.00088 -0.00152 -0.00049 -0.00229 1.87325 A44 1.86034 0.00007 -0.00080 -0.00120 -0.00196 1.85837 A45 1.91691 0.00006 0.00210 0.01069 0.01286 1.92977 A46 1.79387 0.00095 -0.00071 0.00133 0.00048 1.79434 A47 1.87259 0.00032 0.00841 0.00599 0.01449 1.88708 A48 1.97897 -0.00086 -0.00108 -0.01335 -0.01440 1.96457 A49 1.95774 -0.00160 -0.00831 -0.01707 -0.02526 1.93248 A50 1.92046 0.00038 0.00273 0.01300 0.01584 1.93630 A51 1.93619 0.00074 -0.00115 0.00846 0.00730 1.94349 A52 1.76720 0.00033 0.00202 -0.00016 0.00168 1.76888 A53 1.89909 0.00063 -0.00055 0.00204 0.00153 1.90062 A54 1.89184 0.00051 0.00512 0.01839 0.02347 1.91531 A55 2.04502 -0.00080 -0.00368 -0.01266 -0.01634 2.02868 A56 1.85140 0.00067 -0.00226 0.01446 0.01194 1.86335 A57 1.99195 -0.00108 0.00036 -0.01753 -0.01728 1.97467 A58 1.99615 0.00164 -0.00595 0.01657 0.01063 2.00678 A59 1.79473 -0.00092 -0.00213 0.00219 -0.00003 1.79470 A60 1.92581 0.00049 0.00122 0.00022 0.00140 1.92720 A61 1.87287 0.00111 0.00386 0.00798 0.01172 1.88459 A62 1.93823 -0.00184 0.00040 -0.01323 -0.01284 1.92538 A63 1.92995 -0.00041 0.00291 -0.01328 -0.01035 1.91960 A64 1.90714 -0.00030 0.00025 -0.00354 -0.00329 1.90385 A65 1.91916 0.00040 -0.00145 0.00406 0.00261 1.92178 A66 1.90346 0.00008 0.00074 0.00135 0.00208 1.90554 A67 2.00519 -0.00007 0.00083 -0.00081 0.00003 2.00522 A68 1.86302 -0.00011 0.00023 -0.00355 -0.00332 1.85970 A69 1.86257 -0.00000 -0.00054 0.00254 0.00199 1.86456 A70 1.93851 -0.00088 -0.00107 -0.00449 -0.00556 1.93295 A71 2.17988 0.00017 0.00052 0.00085 0.00137 2.18125 A72 2.16477 0.00071 0.00054 0.00368 0.00421 2.16899 A73 2.08067 0.00003 0.00001 0.00059 0.00056 2.08123 A74 2.10559 -0.00002 -0.00009 -0.00008 -0.00021 2.10538 A75 2.09432 0.00002 0.00020 0.00049 0.00065 2.09496 A76 1.92452 0.00001 -0.00008 -0.00046 -0.00054 1.92398 A77 1.92579 -0.00010 -0.00139 -0.00084 -0.00224 1.92355 A78 1.85518 -0.00003 -0.00015 -0.00163 -0.00178 1.85340 A79 2.07355 -0.00043 -0.00033 -0.00112 -0.00145 2.07210 A80 1.95403 0.00010 -0.00238 0.00014 -0.00218 1.95185 A81 1.81901 0.00003 -0.00014 -0.00087 -0.00118 1.81783 A82 1.84391 -0.00008 0.00027 -0.00125 -0.00102 1.84289 A83 2.22029 -0.00206 -0.00080 -0.00841 -0.00925 2.21104 A84 2.21049 0.00215 -0.00040 0.01033 0.00992 2.22041 A85 1.87295 -0.00439 -0.00345 -0.02603 -0.02948 1.84347 A86 1.85230 -0.00267 0.00446 -0.01415 -0.00969 1.84260 A87 1.87576 0.00033 -0.00029 0.00052 0.00022 1.87599 A88 1.85860 0.00079 0.00144 0.00912 0.01032 1.86892 A89 1.81037 -0.00101 -0.00066 -0.01309 -0.01375 1.79663 A90 1.76298 0.00038 0.00121 0.00089 0.00210 1.76508 A91 1.79132 0.00088 0.00099 0.00182 0.00281 1.79412 D1 2.96376 0.00061 0.00221 0.03380 0.03601 2.99976 D2 1.11237 -0.00017 0.00096 0.03517 0.03613 1.14850 D3 0.85788 0.00026 0.00255 0.02789 0.03044 0.88831 D4 -0.99351 -0.00052 0.00130 0.02925 0.03056 -0.96295 D5 -1.26760 0.00054 0.00247 0.03218 0.03465 -1.23295 D6 -3.11898 -0.00024 0.00123 0.03355 0.03477 -3.08422 D7 -0.01334 0.00031 -0.00132 0.01936 0.01804 0.00471 D8 3.13466 -0.00035 0.00282 -0.01773 -0.01490 3.11976 D9 -0.00752 -0.00012 0.00340 -0.00958 -0.00621 -0.01374 D10 3.12769 0.00054 -0.00073 0.02740 0.02668 -3.12882 D11 0.03351 -0.00056 0.00683 -0.03267 -0.02583 0.00768 D12 -3.14009 -0.00039 -0.00060 -0.01265 -0.01321 3.12988 D13 -0.03808 0.00030 -0.00784 0.02488 0.01706 -0.02102 D14 -3.04642 -0.00004 -0.00008 0.01871 0.01871 -3.02771 D15 3.13389 0.00014 -0.00078 0.00581 0.00502 3.13891 D16 0.12555 -0.00020 0.00698 -0.00036 0.00667 0.13222 D17 3.02982 -0.00020 -0.00944 -0.07466 -0.08409 2.94574 D18 -1.11730 -0.00079 -0.01151 -0.08606 -0.09758 -1.21488 D19 0.98734 -0.00002 -0.01174 -0.06869 -0.08041 0.90692 D20 0.93857 -0.00016 -0.00774 -0.07660 -0.08435 0.85423 D21 3.07463 -0.00075 -0.00981 -0.08801 -0.09784 2.97679 D22 -1.10391 0.00001 -0.01004 -0.07064 -0.08067 -1.18459 D23 -1.14212 -0.00003 -0.00742 -0.07335 -0.08076 -1.22288 D24 0.99394 -0.00062 -0.00949 -0.08476 -0.09426 0.89968 D25 3.09858 0.00014 -0.00972 -0.06738 -0.07709 3.02149 D26 3.06659 -0.00021 0.00479 -0.05058 -0.04579 3.02081 D27 -1.00065 -0.00024 0.00501 -0.05126 -0.04626 -1.04691 D28 1.03609 0.00004 0.00396 -0.04510 -0.04114 0.99495 D29 -1.10891 -0.00007 0.00153 -0.04605 -0.04451 -1.15342 D30 1.10703 -0.00009 0.00175 -0.04673 -0.04498 1.06205 D31 -3.13941 0.00018 0.00071 -0.04057 -0.03986 3.10391 D32 0.92393 -0.00020 0.00262 -0.04955 -0.04693 0.87700 D33 3.13987 -0.00022 0.00283 -0.05023 -0.04740 3.09247 D34 -1.10657 0.00005 0.00179 -0.04407 -0.04228 -1.14885 D35 1.18882 -0.00004 0.00832 0.01776 0.02608 1.21490 D36 3.01877 0.00034 0.00972 0.01539 0.02511 3.04388 D37 -0.98502 -0.00028 0.00850 0.01948 0.02799 -0.95702 D38 0.84493 0.00010 0.00991 0.01711 0.02702 0.87195 D39 -3.01286 -0.00007 0.00977 0.01674 0.02651 -2.98635 D40 -1.18291 0.00031 0.01118 0.01437 0.02554 -1.15738 D41 3.07753 0.00017 -0.01453 -0.01504 -0.02964 3.04789 D42 0.99594 0.00070 -0.01177 -0.00968 -0.02135 0.97460 D43 -1.10554 0.00016 -0.01393 -0.01898 -0.03289 -1.13844 D44 -1.07334 -0.00086 -0.01600 -0.03187 -0.04798 -1.12132 D45 3.12826 -0.00034 -0.01324 -0.02652 -0.03969 3.08857 D46 1.02678 -0.00087 -0.01540 -0.03581 -0.05124 0.97554 D47 1.07183 -0.00067 -0.01670 -0.02947 -0.04625 1.02557 D48 -1.00976 -0.00015 -0.01394 -0.02411 -0.03796 -1.04772 D49 -3.11124 -0.00068 -0.01610 -0.03341 -0.04950 3.12244 D50 3.13369 -0.00052 0.01740 -0.02838 -0.01097 3.12271 D51 1.26724 0.00020 0.01747 -0.01526 0.00223 1.26947 D52 0.98209 -0.00105 0.01586 -0.02542 -0.00960 0.97249 D53 -0.88436 -0.00033 0.01593 -0.01229 0.00360 -0.88076 D54 -1.07667 -0.00001 0.01712 -0.01527 0.00188 -1.07479 D55 -2.94312 0.00071 0.01720 -0.00214 0.01508 -2.92803 D56 3.13514 -0.00011 0.00170 -0.00623 -0.00452 3.13062 D57 0.00175 -0.00006 0.00027 -0.00447 -0.00419 -0.00244 D58 0.01803 0.00003 0.00159 0.00005 0.00162 0.01965 D59 -3.11536 0.00008 0.00016 0.00181 0.00195 -3.11341 D60 -0.02511 0.00025 0.00207 0.01482 0.01697 -0.00814 D61 -3.12812 -0.00030 -0.00139 -0.00914 -0.01056 -3.13868 D62 3.09711 0.00012 0.00215 0.00981 0.01205 3.10916 D63 -0.00589 -0.00043 -0.00131 -0.01416 -0.01548 -0.02137 D64 3.10167 0.00045 -0.00318 0.02241 0.01928 3.12095 D65 -0.01636 0.00059 -0.00327 0.02848 0.02524 0.00887 D66 3.07725 0.00082 0.00109 0.02795 0.02903 3.10628 D67 0.01326 0.00039 -0.00060 0.01306 0.01246 0.02572 D68 -0.07256 0.00076 0.00251 0.02619 0.02871 -0.04385 D69 -3.13655 0.00033 0.00083 0.01130 0.01213 -3.12441 D70 0.01546 -0.00020 -0.00068 -0.01069 -0.01136 0.00410 D71 -3.11824 -0.00015 -0.00206 -0.00900 -0.01105 -3.12928 D72 0.02721 -0.00017 -0.00369 -0.00827 -0.01200 0.01521 D73 3.12088 0.00051 0.00072 0.02150 0.02221 -3.14009 D74 0.02452 0.00008 0.00510 -0.00535 -0.00025 0.02427 D75 3.03384 0.00000 -0.00277 -0.00110 -0.00384 3.03000 D76 -3.07687 -0.00051 0.00130 -0.03038 -0.02899 -3.10586 D77 -0.06754 -0.00059 -0.00658 -0.02612 -0.03258 -0.10013 D78 -2.06338 -0.00021 0.00463 0.04448 0.04910 -2.01428 D79 2.15305 0.00102 0.01073 0.06059 0.07132 2.22436 D80 0.00901 0.00041 0.00695 0.05424 0.06117 0.07018 D81 0.02296 0.00025 0.00160 0.03663 0.03823 0.06120 D82 -2.04380 0.00147 0.00770 0.05274 0.06045 -1.98335 D83 2.09535 0.00087 0.00392 0.04640 0.05031 2.14566 D84 2.07714 -0.00009 0.00286 0.04820 0.05103 2.12817 D85 0.01038 0.00114 0.00896 0.06431 0.07325 0.08363 D86 -2.13365 0.00053 0.00518 0.05796 0.06310 -2.07055 D87 2.60594 -0.00021 -0.00177 -0.04406 -0.04581 2.56013 D88 0.45392 -0.00019 -0.00071 -0.03827 -0.03904 0.41488 D89 -1.56314 0.00019 -0.00003 -0.04216 -0.04217 -1.60531 D90 -0.44357 -0.00026 -0.00241 -0.02077 -0.02326 -0.46683 D91 -2.60832 0.00020 0.00098 -0.00700 -0.00601 -2.61433 D92 1.49951 0.00080 -0.00235 0.00151 -0.00084 1.49867 D93 1.56238 -0.00006 0.00339 -0.02055 -0.01719 1.54519 D94 -0.60236 0.00039 0.00678 -0.00678 0.00006 -0.60231 D95 -2.77773 0.00099 0.00346 0.00173 0.00523 -2.77250 D96 -2.55648 0.00003 -0.00210 -0.01220 -0.01435 -2.57084 D97 1.56196 0.00049 0.00129 0.00156 0.00289 1.56485 D98 -0.61340 0.00109 -0.00203 0.01008 0.00807 -0.60534 D99 2.66242 -0.00023 0.00569 -0.04515 -0.03975 2.62267 D100 0.70502 -0.00073 0.00567 -0.04156 -0.03561 0.66941 D101 -1.45050 -0.00062 0.00921 -0.05234 -0.04313 -1.49363 D102 2.75367 0.00102 0.00174 0.01715 0.01894 2.77260 D103 0.72933 -0.00052 0.00133 -0.00160 -0.00027 0.72906 D104 -1.32949 0.00023 -0.00145 0.01251 0.01110 -1.31838 D105 -1.46756 0.00161 0.00063 0.01322 0.01388 -1.45368 D106 2.79130 0.00008 0.00022 -0.00553 -0.00533 2.78597 D107 0.73247 0.00082 -0.00256 0.00859 0.00605 0.73852 D108 0.77986 0.00010 -0.00392 -0.00782 -0.01174 0.76812 D109 -1.24447 -0.00143 -0.00433 -0.02657 -0.03095 -1.27542 D110 2.97989 -0.00069 -0.00712 -0.01246 -0.01957 2.96032 D111 -3.10726 0.00034 -0.00636 0.00209 -0.00426 -3.11153 D112 1.18644 -0.00005 -0.00632 0.00844 0.00226 1.18870 D113 -0.99212 0.00072 0.00002 0.01545 0.01532 -0.97679 D114 -2.66465 0.00064 0.00010 0.01693 0.01698 -2.64767 D115 0.63709 0.00050 0.00949 0.01080 0.02024 0.65733 D116 -0.68613 0.00109 -0.00321 0.03349 0.03030 -0.65583 D117 2.61561 0.00094 0.00617 0.02735 0.03356 2.64917 D118 1.42499 0.00020 0.00294 0.01444 0.01738 1.44238 D119 -1.55645 0.00006 0.01232 0.00830 0.02064 -1.53581 D120 -0.74556 0.00043 -0.00017 0.02457 0.02452 -0.72104 D121 -2.85650 -0.00147 0.00590 0.00096 0.00694 -2.84956 D122 1.31034 0.00032 0.00142 0.01997 0.02145 1.33179 D123 3.07199 -0.00002 -0.00311 -0.00579 -0.00890 3.06309 D124 -0.06266 0.00003 -0.00110 -0.01313 -0.01423 -0.07689 D125 0.90577 -0.00026 -0.00201 -0.00776 -0.00977 0.89601 D126 -2.22888 -0.00021 0.00000 -0.01510 -0.01510 -2.24398 D127 -1.15513 -0.00014 -0.00197 -0.00802 -0.00999 -1.16512 D128 1.99341 -0.00009 0.00003 -0.01536 -0.01532 1.97809 D129 2.97313 -0.00010 0.00718 -0.02898 -0.02181 2.95132 D130 -1.26593 -0.00019 0.00610 -0.03177 -0.02566 -1.29159 D131 -1.15021 -0.00023 0.00698 -0.03105 -0.02407 -1.17428 D132 0.89392 -0.00033 0.00590 -0.03383 -0.02793 0.86599 D133 0.91095 -0.00041 0.00738 -0.03422 -0.02684 0.88410 D134 2.95507 -0.00050 0.00631 -0.03701 -0.03070 2.92437 D135 3.13399 0.00026 0.00228 0.00165 0.00393 3.13792 D136 -0.01447 0.00020 0.00030 0.00890 0.00920 -0.00527 Item Value Threshold Converged? Maximum Force 0.005531 0.002500 NO RMS Force 0.000909 0.001667 YES Maximum Displacement 0.341780 0.010000 NO RMS Displacement 0.074373 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.703410 0.000000 3 C 6.627018 4.370380 0.000000 4 C 3.362090 10.730367 6.988799 0.000000 5 C 2.862175 9.589909 6.213384 1.530003 0.000000 6 C 2.834160 7.473511 5.052339 4.272503 2.878017 7 C 8.349870 2.670338 2.122579 9.061488 8.188181 8 C 9.634164 2.307728 3.521560 10.469230 9.588178 9 C 7.809564 2.226755 2.212274 8.594034 7.541364 10 C 4.226159 6.502506 4.264763 4.834865 3.401907 11 C 5.410524 5.864658 4.808357 6.307340 4.821283 12 C 6.199694 4.325461 3.815995 7.185761 5.805399 13 C 5.994915 4.419330 2.538160 6.463487 5.255880 14 C 4.799513 11.634946 7.934960 1.539911 2.506118 15 C 5.651220 12.914085 9.007986 2.505692 3.854650 16 N 10.435139 3.531205 4.283866 11.211056 10.462065 17 N 5.611351 11.018099 7.375333 2.463366 2.916311 18 N 10.232542 1.332935 4.439597 11.215387 10.199506 19 N 8.542760 1.343165 3.532917 9.487696 8.304924 20 N 7.692454 4.033122 1.306614 8.156978 7.462373 21 N 6.631874 3.574800 1.391450 7.217216 6.185791 22 O 6.352008 6.419345 5.592406 6.686578 5.211368 23 O 7.528228 3.930027 4.635320 8.372953 6.968025 24 O 6.914763 13.760619 9.908390 3.700208 4.877366 25 O 5.492438 13.242706 9.214474 2.774171 4.281707 26 O 4.612659 5.645146 2.846262 5.135268 3.945279 27 S 1.822761 8.452061 5.144059 2.789767 1.835999 28 H 1.092819 9.315363 6.484842 4.378489 3.812169 29 H 1.092745 10.222297 7.393488 3.594113 2.970262 30 H 1.091905 10.461834 7.088185 3.075004 3.106804 31 H 10.424890 1.087888 5.404653 11.536802 10.325369 32 H 5.975478 5.432471 1.081468 6.052552 5.417645 33 H 3.651155 10.434096 6.449636 1.096770 2.172132 34 H 3.029862 11.406179 7.706466 1.093212 2.187749 35 H 2.960585 10.044848 6.996569 2.200340 1.095893 36 H 3.796442 9.085715 5.748083 2.161257 1.094178 37 H 2.940054 8.284098 6.106625 4.373249 2.942267 38 H 2.940896 7.089107 4.959961 5.066716 3.799660 39 H 4.575088 7.173049 4.775197 4.434642 3.012394 40 H 5.293374 6.326635 5.586637 6.671099 5.163604 41 H 5.998923 4.144832 3.828052 7.458338 6.117427 42 H 6.607994 4.793229 3.015413 6.565474 5.392159 43 H 4.956423 12.022687 8.565861 2.165757 2.708644 44 H 11.350144 3.833644 5.272762 12.208313 11.437251 45 H 10.206995 4.354630 4.103451 10.858647 10.233023 46 H 6.501713 11.703917 8.189232 3.349962 3.770440 47 H 5.942461 10.943658 7.095937 2.784304 3.428001 48 H 7.202214 5.928243 5.777253 7.629732 6.163059 49 H 8.076233 2.950365 4.367941 8.977397 7.631581 50 H 7.499573 14.564967 10.612196 4.388714 5.685216 6 7 8 9 10 6 C 0.000000 7 C 6.585984 0.000000 8 C 7.866837 1.414572 0.000000 9 C 5.702188 1.395337 2.385441 0.000000 10 C 1.524773 5.737100 7.026727 4.724073 0.000000 11 C 2.580004 5.772049 6.886037 4.523754 1.553631 12 C 3.513524 4.375215 5.398152 3.061866 2.423539 13 C 3.559606 3.622626 4.875675 2.539348 2.305043 14 C 5.377020 10.018394 11.432253 9.512542 5.688026 15 C 6.717244 11.124146 12.529340 10.744915 7.127761 16 N 8.906040 2.419649 1.345173 3.643505 8.142227 17 N 5.523012 9.424740 10.822574 8.919250 5.431065 18 N 8.233152 2.378070 1.349212 2.679505 7.331064 19 N 6.206780 2.443514 2.818832 1.345437 5.176539 20 N 6.254133 1.383493 2.560093 2.295531 5.517036 21 N 4.559080 2.207379 3.530363 1.386123 3.561448 22 O 3.577279 6.522232 7.596921 5.230464 2.397716 23 O 4.773452 4.716441 5.488891 3.321576 3.596973 24 O 7.751354 12.012526 13.412698 11.612881 8.010781 25 O 7.011295 11.329218 12.718155 11.048543 7.593138 26 O 2.386751 4.464106 5.815076 3.629790 1.433143 27 S 1.846689 7.008132 8.365760 6.430539 2.786552 28 H 3.015034 8.028985 9.235465 7.532523 4.440390 29 H 2.968480 9.077549 10.358559 8.407476 4.410914 30 H 3.800972 8.899906 10.195843 8.488731 5.082282 31 H 8.087900 3.757896 3.271830 3.214176 7.106401 32 H 4.689539 3.178709 4.554735 3.239263 4.033419 33 H 4.570864 8.554808 9.951354 8.242722 5.021534 34 H 4.627758 9.746095 11.137299 9.294195 5.465040 35 H 2.928164 8.876503 10.254015 8.105344 3.604743 36 H 3.046580 7.719481 9.123311 7.038013 3.040849 37 H 1.093935 7.592875 8.848629 6.629049 2.182380 38 H 1.094587 6.281608 7.480295 5.441014 2.168199 39 H 2.175033 6.363979 7.679450 5.370865 1.098111 40 H 2.621746 6.430178 7.468407 5.184676 2.221803 41 H 3.549723 4.198804 5.143961 2.994092 2.875474 42 H 4.139259 4.086958 5.293293 3.052713 2.691026 43 H 5.441326 10.599565 12.011031 9.971810 5.808406 44 H 9.792923 3.325007 2.039140 4.424520 9.026227 45 H 8.893495 2.639459 2.052348 4.009995 8.198793 46 H 6.324717 10.197458 11.580130 9.655145 6.150528 47 H 5.934718 9.164652 10.547224 8.800760 5.779965 48 H 4.385631 6.399367 7.340683 5.046949 3.178537 49 H 5.424376 4.036166 4.643554 2.671447 4.279665 50 H 8.561763 12.726712 14.119464 12.393560 8.884017 11 12 13 14 15 11 C 0.000000 12 C 1.547240 0.000000 13 C 2.392687 1.545846 0.000000 14 C 7.069470 8.034837 7.279530 0.000000 15 C 8.551800 9.462353 8.632537 1.536321 0.000000 16 N 8.130609 6.674826 6.036646 12.188275 13.181219 17 N 6.752128 7.604985 6.712645 1.464831 2.529901 18 N 6.899579 5.354831 5.176817 12.157737 13.346451 19 N 4.558296 3.018008 3.109495 10.368478 11.682111 20 N 5.922143 4.747159 3.645318 9.119925 10.114836 21 N 3.715116 2.525645 1.448469 8.128324 9.360939 22 O 1.405892 2.431031 3.072710 7.161712 8.689833 23 O 2.389756 1.387824 2.492472 9.090232 10.554240 24 O 9.366379 10.309893 9.460570 2.374716 1.346538 25 O 9.071542 9.912467 9.068429 2.440775 1.210419 26 O 2.407090 2.329428 1.432835 6.085398 7.409700 27 S 4.219765 4.919899 4.438470 4.156702 5.293171 28 H 5.462573 6.073501 5.984165 5.850875 6.683247 29 H 5.443533 6.449023 6.430638 4.836677 5.742018 30 H 6.373895 7.110279 6.741580 4.530282 5.110732 31 H 6.263598 4.780234 5.138567 12.415148 13.741298 32 H 4.906097 4.222292 2.820769 6.995025 8.001804 33 H 6.560799 7.225649 6.318614 2.159935 2.776071 34 H 6.897071 7.820430 7.214010 2.161294 2.649742 35 H 4.811607 6.012570 5.722841 2.862559 4.212053 36 H 4.439185 5.364334 4.683194 2.673523 4.140903 37 H 2.890086 4.133164 4.406582 5.338546 6.698900 38 H 2.830067 3.438141 3.678512 6.300452 7.559195 39 H 2.141819 3.153025 2.836679 5.026340 6.521344 40 H 1.100363 2.195855 3.318648 7.511401 8.975079 41 H 2.181484 1.101623 2.141366 8.470785 9.844086 42 H 2.751250 2.186452 1.098273 7.165159 8.538583 43 H 7.060313 8.189274 7.612618 1.098810 2.128277 44 H 8.913750 7.419214 6.898901 13.190332 14.190617 45 H 8.375728 6.999475 6.185519 11.839506 12.742553 46 H 7.363691 8.270338 7.417619 2.052806 2.809944 47 H 7.159536 7.836037 6.778484 2.054221 2.683501 48 H 1.914990 2.399109 3.263753 8.100759 9.626397 49 H 3.242131 1.912033 2.704920 9.746258 11.172059 50 H 10.270358 11.186638 10.305159 3.222784 1.886951 16 17 18 19 20 16 N 0.000000 17 N 11.583108 0.000000 18 N 2.319123 11.535230 0.000000 19 N 4.163009 9.766815 2.409440 0.000000 20 N 3.072063 8.550496 3.719494 3.590576 0.000000 21 N 4.626613 7.558488 4.043513 2.463720 2.260620 22 O 8.866229 6.663581 7.525805 5.133533 6.710868 23 O 6.825472 8.536740 5.144131 2.751239 5.377546 24 O 14.069455 2.859554 14.213331 12.521511 11.015374 25 O 13.293935 3.535024 13.599012 12.048174 10.254900 26 O 6.851850 5.708169 6.291346 4.371072 4.112651 27 S 9.213214 4.518493 8.992449 7.233914 6.319122 28 H 10.010627 6.590136 9.805885 8.231452 7.446147 29 H 11.237990 5.734843 10.859645 9.021016 8.512994 30 H 10.899155 5.500015 10.898255 9.325610 8.105792 31 H 4.373497 11.793854 2.055394 2.063049 5.119707 32 H 5.197579 6.467231 5.517405 4.519974 2.126074 33 H 10.591903 2.707051 10.799141 9.249403 7.537790 34 H 11.859392 3.401016 11.884358 10.176346 8.841693 35 H 11.202331 3.430713 10.758873 8.733649 8.267338 36 H 10.024022 2.488099 9.714303 7.788694 7.023816 37 H 9.927836 5.614124 9.130184 7.005370 7.318483 38 H 8.500568 6.510741 7.813172 5.904260 6.039349 39 H 8.778707 4.613936 8.006286 5.833458 6.065550 40 H 8.717241 7.377210 7.397233 5.094764 6.644022 41 H 6.384663 8.186729 5.100519 2.960572 4.622803 42 H 6.432846 6.403940 5.564372 3.523815 4.086997 43 H 12.847547 2.070082 12.644766 10.720397 9.799471 44 H 1.010292 12.578703 2.507180 4.715659 4.078834 45 H 1.009456 11.254820 3.240867 4.780332 2.803612 46 H 12.356580 1.018129 12.255558 10.448624 9.360031 47 H 11.210567 1.020428 11.351274 9.746308 8.190995 48 H 8.647890 7.538846 7.112071 4.718143 6.778492 49 H 5.987677 9.159058 4.191780 1.842579 4.892014 50 H 14.718921 3.771923 14.968236 13.344845 11.675665 21 22 23 24 25 21 N 0.000000 22 O 4.478153 0.000000 23 O 3.251187 2.613176 0.000000 24 O 10.236194 9.328282 11.307145 0.000000 25 O 9.677246 9.372918 11.089641 2.261416 0.000000 26 O 2.330732 3.311878 3.591663 8.334091 7.772556 27 S 5.144929 5.075134 6.245027 6.460442 5.405896 28 H 6.474053 6.573663 7.413874 7.965575 6.455465 29 H 7.240065 6.261323 7.700316 6.926042 5.689219 30 H 7.278273 7.268828 8.457503 6.427178 4.753027 31 H 4.494177 6.712481 4.118044 14.568009 14.108837 32 H 2.153963 5.671887 5.204505 8.914057 8.179726 33 H 6.875123 7.029972 8.445258 3.981113 2.818404 34 H 7.940492 7.374931 9.054865 3.937073 2.552835 35 H 6.794880 5.102464 7.105786 5.137160 4.702754 36 H 5.674756 4.633209 6.425618 4.970856 4.763076 37 H 5.529408 3.638530 5.242506 7.676640 7.053025 38 H 4.448795 4.079565 4.736846 8.663068 7.727835 39 H 4.160507 2.321829 4.096923 7.276103 7.132933 40 H 4.497141 2.077000 2.911403 9.841036 9.436936 41 H 2.640307 3.344885 2.083567 10.792245 10.175280 42 H 2.099747 2.908845 2.679292 9.232708 9.095788 43 H 8.602093 7.045635 9.186370 2.657148 3.064099 44 H 5.520835 9.628628 7.450402 15.077256 14.300768 45 H 4.742080 9.147551 7.309326 13.635566 12.797828 46 H 8.319000 7.103277 9.101676 2.648559 3.960647 47 H 7.453202 7.147204 8.787941 3.017096 3.508458 48 H 4.537821 0.975638 2.043320 10.242108 10.314796 49 H 2.997825 3.575475 0.994388 11.948418 11.660557 50 H 11.018350 10.276036 12.213464 0.977833 2.322987 26 27 28 29 30 26 O 0.000000 27 S 3.011374 0.000000 28 H 4.686913 2.387289 0.000000 29 H 5.098605 2.436583 1.797864 0.000000 30 H 5.324257 2.395614 1.780283 1.798428 0.000000 31 H 6.407618 9.219633 10.021295 10.868248 11.240200 32 H 2.627466 4.442450 5.950573 6.786696 6.326545 33 H 5.009287 2.894146 4.525926 4.163752 3.242035 34 H 5.828146 3.098568 4.066904 3.175569 2.504878 35 H 4.477132 2.409279 3.934077 2.655532 3.352062 36 H 3.521152 2.377492 4.638919 3.944215 4.108601 37 H 3.355184 2.423486 3.259161 2.657971 3.943055 38 H 2.647335 2.373542 2.707734 3.196012 3.955450 39 H 2.089381 3.035552 5.016744 4.659078 5.325256 40 H 3.192006 4.446532 5.235372 5.192520 6.335876 41 H 2.639362 4.937098 5.683089 6.311094 6.925816 42 H 2.082034 4.930790 6.744721 6.982517 7.307908 43 H 6.444111 4.485905 6.039892 4.746770 4.805697 44 H 7.773451 10.165417 10.885025 12.140933 11.832124 45 H 6.837277 8.996227 9.808313 11.071672 10.577994 46 H 6.510420 5.456393 7.506262 6.523213 6.398872 47 H 5.807427 4.769990 6.859813 6.233448 5.734871 48 H 3.857705 5.932019 7.338781 7.134956 8.140369 49 H 3.972521 6.779816 7.879885 8.347354 8.971584 50 H 9.153712 7.173912 8.529180 7.541279 6.901029 31 32 33 34 35 31 H 0.000000 32 H 6.450692 0.000000 33 H 11.307246 5.444413 0.000000 34 H 12.205058 6.782979 1.759228 0.000000 35 H 10.698520 6.290431 3.097182 2.521871 0.000000 36 H 9.815600 4.977379 2.556457 3.080901 1.781269 37 H 8.811073 5.747024 4.910153 4.612816 2.577021 38 H 7.689663 4.735110 5.257930 5.296613 3.877262 39 H 7.766401 4.421498 4.712278 5.191323 3.187020 40 H 6.628995 5.702456 7.019002 7.112637 4.979041 41 H 4.618189 4.303367 7.456437 7.980302 6.332418 42 H 5.456023 3.206686 6.442185 7.425381 5.858890 43 H 12.736493 7.690865 3.064834 2.524188 2.622813 44 H 4.483588 6.202967 11.596609 12.847830 12.156048 45 H 5.273496 4.874133 10.163557 11.493740 11.041454 46 H 12.444123 7.314563 3.675787 4.180306 4.095762 47 H 11.777659 6.134035 2.612886 3.733229 4.151493 48 H 6.094182 6.023919 7.927810 8.329421 6.075905 49 H 3.137885 5.110648 8.946903 9.668248 7.863391 50 H 15.398243 9.590151 4.564087 4.472880 5.963066 36 37 38 39 40 36 H 0.000000 37 H 3.233963 0.000000 38 H 4.057856 1.792594 0.000000 39 H 2.388041 2.514265 3.083902 0.000000 40 H 4.985146 2.668582 2.630814 2.898024 0.000000 41 H 5.846116 4.233551 3.133088 3.822746 2.393088 42 H 4.630401 4.867969 4.483832 2.801748 3.816142 43 H 2.939288 5.182969 6.408448 5.092621 7.403995 44 H 10.999773 10.796651 9.346654 9.681024 9.457689 45 H 9.821957 9.951105 8.518990 8.802906 8.998056 46 H 3.302320 6.318178 7.352308 5.237981 7.996446 47 H 2.979050 6.188725 6.851415 5.039799 7.858416 48 H 5.560158 4.493936 4.736129 3.220150 2.463062 49 H 7.085862 6.007872 5.271658 4.843610 3.741496 50 H 5.850678 8.502472 9.430905 8.188660 10.730747 41 42 43 44 45 41 H 0.000000 42 H 3.058699 0.000000 43 H 8.654766 7.483405 0.000000 44 H 7.098396 7.284159 13.838586 0.000000 45 H 6.717720 6.581297 12.563837 1.749440 0.000000 46 H 8.928487 7.000505 2.302971 13.343344 12.047014 47 H 8.390468 6.464831 2.924143 12.210842 10.811390 48 H 3.336735 3.054408 7.998530 9.340708 9.027645 49 H 2.283871 2.958805 9.923739 6.554145 6.547680 50 H 11.632183 10.103515 3.529641 15.728146 14.237765 46 47 48 49 50 46 H 0.000000 47 H 1.630117 0.000000 48 H 7.951835 7.981840 0.000000 49 H 9.756034 9.320079 3.003695 0.000000 50 H 3.579044 3.785145 11.192983 12.834070 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.015676 0.646880 3.140074 2 6 0 -6.052711 0.303464 -0.295414 3 6 0 -2.228611 -1.802069 -0.087536 4 6 0 4.621895 -0.517326 0.425607 5 6 0 3.514411 0.533416 0.323971 6 6 0 1.099437 1.717989 1.347528 7 6 0 -4.348067 -1.730293 0.002454 8 6 0 -5.742883 -1.951981 0.082185 9 6 0 -3.946064 -0.415488 -0.235551 10 6 0 0.304489 1.626166 0.049624 11 6 0 -0.733301 2.767632 -0.134275 12 6 0 -2.082775 2.011055 -0.112775 13 6 0 -1.655984 0.613366 -0.616715 14 6 0 5.549823 -0.403979 -0.798087 15 6 0 6.752635 -1.340006 -0.604750 16 7 0 -6.269716 -3.171287 0.294862 17 7 0 4.788346 -0.624970 -2.029771 18 7 0 -6.575916 -0.901696 -0.070562 19 7 0 -4.757936 0.644323 -0.402481 20 7 0 -3.261806 -2.583109 0.084874 21 7 0 -2.561274 -0.463697 -0.272550 22 8 0 -0.514604 3.359211 -1.390753 23 8 0 -2.994804 2.696114 -0.903315 24 8 0 7.536944 -1.341240 -1.699292 25 8 0 6.971451 -1.991925 0.391360 26 8 0 -0.420287 0.390028 0.073349 27 16 0 2.191966 0.245043 1.564483 28 1 0 2.248386 0.640019 3.918195 29 1 0 3.503045 1.623477 3.086957 30 1 0 3.744071 -0.139457 3.348326 31 1 0 -6.766922 1.112569 -0.432355 32 1 0 -1.193904 -2.116461 -0.077025 33 1 0 4.192465 -1.526177 0.452339 34 1 0 5.214122 -0.399889 1.336973 35 1 0 3.885111 1.555707 0.459928 36 1 0 3.024627 0.461887 -0.651847 37 1 0 1.723772 2.615687 1.379761 38 1 0 0.429706 1.696767 2.213052 39 1 0 0.969837 1.666574 -0.823031 40 1 0 -0.687802 3.513723 0.673238 41 1 0 -2.421472 1.883850 0.927742 42 1 0 -1.482093 0.633569 -1.700947 43 1 0 5.952993 0.616766 -0.852092 44 1 0 -7.272178 -3.268917 0.373783 45 1 0 -5.671936 -3.973805 0.427619 46 1 0 5.350803 -0.375792 -2.841029 47 1 0 4.563693 -1.615044 -2.132514 48 1 0 -1.386238 3.686416 -1.682402 49 1 0 -3.845764 2.186652 -0.831738 50 1 0 8.284914 -1.946224 -1.524101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3187029 0.0651687 0.0601049 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2690.7547136093 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02290373 A.U. after 12 cycles Convg = 0.8089D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002931427 RMS 0.000462596 Step number 15 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00215 0.00246 0.00257 0.00296 0.00317 Eigenvalues --- 0.00353 0.00404 0.00553 0.00650 0.00953 Eigenvalues --- 0.01313 0.01396 0.01790 0.01874 0.02097 Eigenvalues --- 0.02174 0.02222 0.02257 0.02304 0.02365 Eigenvalues --- 0.02375 0.02501 0.02590 0.02837 0.02895 Eigenvalues --- 0.03310 0.03447 0.03815 0.03976 0.04003 Eigenvalues --- 0.04134 0.04263 0.04313 0.04357 0.04487 Eigenvalues --- 0.04653 0.04838 0.05088 0.05111 0.05258 Eigenvalues --- 0.05395 0.05410 0.05517 0.05946 0.06156 Eigenvalues --- 0.06225 0.06543 0.07009 0.07212 0.07723 Eigenvalues --- 0.07774 0.07812 0.09075 0.09186 0.09438 Eigenvalues --- 0.11407 0.11818 0.12669 0.12761 0.13514 Eigenvalues --- 0.13649 0.14224 0.15420 0.15676 0.15963 Eigenvalues --- 0.15998 0.16000 0.16001 0.16007 0.16016 Eigenvalues --- 0.16037 0.16051 0.16092 0.16836 0.16978 Eigenvalues --- 0.17637 0.17883 0.19237 0.19705 0.20534 Eigenvalues --- 0.21938 0.22312 0.23029 0.23556 0.23793 Eigenvalues --- 0.24299 0.24862 0.24997 0.25005 0.25128 Eigenvalues --- 0.25782 0.25856 0.25988 0.26463 0.26870 Eigenvalues --- 0.27286 0.28039 0.28311 0.28798 0.29029 Eigenvalues --- 0.33888 0.34205 0.34306 0.34318 0.34363 Eigenvalues --- 0.34429 0.34485 0.34628 0.34648 0.34694 Eigenvalues --- 0.34826 0.34862 0.34871 0.34918 0.35152 Eigenvalues --- 0.36295 0.36424 0.38592 0.38855 0.39863 Eigenvalues --- 0.41135 0.41428 0.43128 0.44003 0.44028 Eigenvalues --- 0.44083 0.44564 0.46650 0.49960 0.50749 Eigenvalues --- 0.50949 0.51423 0.51649 0.52889 0.53686 Eigenvalues --- 0.55031 0.55669 0.61233 0.62630 0.64323 Eigenvalues --- 0.68775 0.72323 0.85228 0.978821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.05749 0.03945 -0.17705 0.20265 -0.12254 Cosine: 0.846 > 0.670 Length: 1.191 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.08230747 RMS(Int)= 0.00133559 Iteration 2 RMS(Cart)= 0.00305825 RMS(Int)= 0.00010094 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00010093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010093 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44452 0.00044 0.00043 0.00280 0.00324 3.44775 R2 2.06513 -0.00015 0.00004 -0.00057 -0.00053 2.06459 R3 2.06499 -0.00009 -0.00006 -0.00013 -0.00019 2.06480 R4 2.06340 -0.00010 0.00011 -0.00005 0.00006 2.06346 R5 2.51888 0.00033 0.00019 0.00029 0.00049 2.51938 R6 2.53821 -0.00016 0.00007 0.00028 0.00036 2.53858 R7 2.05581 -0.00052 0.00020 -0.00138 -0.00118 2.05463 R8 2.46914 0.00027 0.00004 0.00090 0.00091 2.47005 R9 2.62946 0.00007 0.00046 0.00098 0.00145 2.63091 R10 2.04368 -0.00054 0.00017 -0.00121 -0.00103 2.04264 R11 2.89129 -0.00023 -0.00051 -0.00025 -0.00076 2.89052 R12 2.91001 0.00008 -0.00021 0.00180 0.00159 2.91160 R13 2.07260 0.00015 0.00007 0.00104 0.00110 2.07370 R14 2.06587 -0.00018 0.00010 -0.00069 -0.00058 2.06529 R15 3.46953 0.00126 -0.00035 0.00590 0.00555 3.47509 R16 2.07094 -0.00019 0.00020 -0.00015 0.00005 2.07099 R17 2.06770 0.00033 0.00009 0.00132 0.00141 2.06911 R18 2.88140 -0.00054 0.00120 0.00187 0.00307 2.88447 R19 3.48974 0.00016 0.00029 0.00188 0.00217 3.49190 R20 2.06724 0.00018 -0.00019 0.00026 0.00007 2.06730 R21 2.06847 -0.00016 0.00005 -0.00064 -0.00060 2.06787 R22 2.67315 -0.00013 -0.00004 0.00012 0.00006 2.67322 R23 2.63680 -0.00035 -0.00032 -0.00116 -0.00149 2.63531 R24 2.61442 0.00021 0.00035 0.00034 0.00067 2.61509 R25 2.54201 -0.00047 -0.00002 -0.00145 -0.00146 2.54055 R26 2.54964 0.00040 0.00015 0.00132 0.00147 2.55111 R27 2.54251 -0.00044 -0.00031 -0.00084 -0.00115 2.54136 R28 2.61939 -0.00092 0.00008 -0.00079 -0.00067 2.61872 R29 2.93594 -0.00073 0.00042 -0.00069 -0.00040 2.93554 R30 2.70825 -0.00106 0.00079 0.00041 0.00119 2.70944 R31 2.07513 -0.00023 0.00004 -0.00088 -0.00084 2.07429 R32 2.92386 -0.00033 -0.00004 -0.00385 -0.00395 2.91991 R33 2.65675 0.00008 0.00012 -0.00026 -0.00014 2.65661 R34 2.07939 0.00045 -0.00009 0.00149 0.00140 2.08078 R35 2.92123 -0.00026 -0.00024 0.00121 0.00105 2.92227 R36 2.62261 0.00293 0.00056 0.00925 0.00981 2.63242 R37 2.08177 -0.00022 -0.00028 -0.00186 -0.00214 2.07962 R38 2.73721 -0.00110 -0.00123 -0.00384 -0.00507 2.73214 R39 2.70767 -0.00020 0.00071 -0.00097 -0.00014 2.70753 R40 2.07543 0.00017 -0.00021 -0.00033 -0.00054 2.07490 R41 2.90323 0.00027 0.00053 0.00114 0.00167 2.90489 R42 2.76813 -0.00057 0.00016 -0.00112 -0.00096 2.76717 R43 2.07645 -0.00010 0.00009 -0.00010 -0.00002 2.07643 R44 2.54459 0.00065 0.00036 0.00167 0.00203 2.54662 R45 2.28736 -0.00058 -0.00002 -0.00038 -0.00040 2.28696 R46 1.90918 -0.00067 0.00011 -0.00126 -0.00115 1.90802 R47 1.90760 -0.00068 0.00010 -0.00129 -0.00118 1.90641 R48 1.92398 -0.00016 0.00012 -0.00038 -0.00026 1.92373 R49 1.92833 -0.00028 0.00014 -0.00054 -0.00039 1.92793 R50 1.84369 0.00120 0.00037 0.00442 0.00479 1.84848 R51 1.87912 0.00021 -0.00097 -0.00035 -0.00132 1.87781 R52 1.84784 -0.00075 0.00034 -0.00099 -0.00065 1.84718 A1 1.87214 0.00038 0.00006 0.00303 0.00309 1.87523 A2 1.93538 -0.00024 -0.00074 -0.00095 -0.00169 1.93368 A3 1.88342 -0.00043 0.00014 -0.00673 -0.00660 1.87682 A4 1.93197 0.00004 0.00041 0.00265 0.00305 1.93502 A5 1.90504 0.00009 -0.00001 0.00186 0.00185 1.90689 A6 1.93409 0.00016 0.00015 0.00004 0.00017 1.93426 A7 2.24116 -0.00053 0.00021 -0.00330 -0.00337 2.23780 A8 2.02193 0.00028 -0.00014 0.00162 0.00112 2.02305 A9 2.01982 0.00028 -0.00008 0.00273 0.00229 2.02211 A10 1.98609 -0.00052 -0.00014 -0.00120 -0.00140 1.98468 A11 2.19136 0.00024 0.00045 0.00033 0.00075 2.19211 A12 2.10557 0.00027 -0.00032 0.00071 0.00036 2.10593 A13 1.91011 -0.00030 -0.00040 0.00017 -0.00023 1.90988 A14 1.92827 0.00015 -0.00062 0.00336 0.00274 1.93101 A15 1.95383 0.00013 0.00038 -0.00017 0.00021 1.95404 A16 1.89971 -0.00015 0.00019 -0.00434 -0.00414 1.89557 A17 1.90511 0.00014 0.00055 0.00049 0.00105 1.90616 A18 1.86565 0.00003 -0.00009 0.00032 0.00023 1.86588 A19 1.94833 0.00069 -0.00011 0.00201 0.00190 1.95023 A20 1.96876 -0.00020 0.00026 0.00114 0.00139 1.97015 A21 1.91597 -0.00072 0.00044 -0.00572 -0.00528 1.91069 A22 1.88214 -0.00024 -0.00123 -0.00295 -0.00417 1.87797 A23 1.84407 0.00004 0.00021 -0.00381 -0.00361 1.84046 A24 1.89973 0.00046 0.00044 0.00931 0.00974 1.90947 A25 1.93951 0.00005 0.00046 0.00000 0.00046 1.93997 A26 1.95201 -0.00009 0.00090 0.00159 0.00248 1.95449 A27 1.93148 0.00023 -0.00046 0.00479 0.00431 1.93579 A28 1.88959 0.00007 -0.00129 -0.00454 -0.00583 1.88376 A29 1.82722 -0.00023 0.00097 0.00054 0.00150 1.82872 A30 1.91964 -0.00003 -0.00060 -0.00268 -0.00330 1.91635 A31 2.02792 -0.00022 -0.00026 -0.00036 -0.00069 2.02723 A32 2.31072 0.00044 0.00006 0.00116 0.00114 2.31186 A33 1.94421 -0.00021 0.00021 -0.00023 -0.00013 1.94409 A34 2.13784 0.00017 -0.00008 0.00086 0.00078 2.13862 A35 2.07193 -0.00020 -0.00007 -0.00038 -0.00044 2.07150 A36 2.07338 0.00004 0.00014 -0.00046 -0.00032 2.07306 A37 2.20131 0.00056 0.00079 0.00012 0.00089 2.20220 A38 1.83341 0.00025 -0.00005 0.00087 0.00082 1.83424 A39 2.24840 -0.00081 -0.00067 -0.00096 -0.00168 2.24672 A40 1.98752 -0.00088 -0.00009 -0.00579 -0.00572 1.98180 A41 1.87708 0.00040 -0.00025 -0.00029 -0.00034 1.87674 A42 1.93729 -0.00001 0.00025 -0.00269 -0.00253 1.93475 A43 1.87325 0.00027 -0.00051 0.00256 0.00159 1.87484 A44 1.85837 0.00061 -0.00044 0.00801 0.00766 1.86603 A45 1.92977 -0.00040 0.00107 -0.00168 -0.00054 1.92923 A46 1.79434 0.00045 -0.00049 0.00149 0.00030 1.79464 A47 1.88708 -0.00132 0.00064 -0.00741 -0.00659 1.88048 A48 1.96457 0.00012 -0.00081 -0.00615 -0.00676 1.95781 A49 1.93248 0.00085 -0.00127 0.00266 0.00156 1.93404 A50 1.93630 -0.00026 0.00164 0.00508 0.00693 1.94323 A51 1.94349 0.00018 0.00008 0.00385 0.00386 1.94735 A52 1.76888 -0.00094 -0.00063 -0.00708 -0.00812 1.76075 A53 1.90062 0.00068 0.00037 0.00186 0.00243 1.90305 A54 1.91531 0.00015 0.00269 0.00535 0.00809 1.92340 A55 2.02868 -0.00016 -0.00033 -0.00404 -0.00427 2.02441 A56 1.86335 0.00089 -0.00038 0.01659 0.01627 1.87962 A57 1.97467 -0.00063 -0.00130 -0.01153 -0.01295 1.96172 A58 2.00678 -0.00096 -0.00168 0.00361 0.00206 2.00884 A59 1.79470 0.00072 -0.00144 0.00780 0.00617 1.80086 A60 1.92720 -0.00031 0.00120 -0.00551 -0.00439 1.92281 A61 1.88459 0.00007 0.00176 0.00093 0.00277 1.88736 A62 1.92538 0.00058 0.00036 -0.00025 0.00008 1.92546 A63 1.91960 -0.00008 -0.00022 -0.00649 -0.00669 1.91290 A64 1.90385 0.00039 -0.00009 0.00122 0.00113 1.90498 A65 1.92178 -0.00050 -0.00026 0.00088 0.00062 1.92240 A66 1.90554 0.00011 0.00023 -0.00004 0.00019 1.90573 A67 2.00522 0.00022 0.00033 0.00028 0.00061 2.00583 A68 1.85970 -0.00024 -0.00018 -0.00248 -0.00265 1.85705 A69 1.86456 0.00003 -0.00003 -0.00003 -0.00005 1.86451 A70 1.93295 0.00023 -0.00043 0.00038 -0.00005 1.93289 A71 2.18125 0.00029 0.00014 0.00058 0.00072 2.18197 A72 2.16899 -0.00052 0.00029 -0.00096 -0.00067 2.16832 A73 2.08123 -0.00004 0.00007 0.00016 0.00018 2.08141 A74 2.10538 0.00009 -0.00010 0.00074 0.00059 2.10597 A75 2.09496 -0.00003 0.00009 -0.00006 -0.00002 2.09495 A76 1.92398 -0.00023 -0.00007 -0.00117 -0.00123 1.92275 A77 1.92355 0.00031 -0.00043 0.00306 0.00263 1.92618 A78 1.85340 0.00003 -0.00013 0.00045 0.00032 1.85372 A79 2.07210 0.00031 -0.00006 0.00166 0.00166 2.07376 A80 1.95185 0.00009 -0.00059 0.00245 0.00192 1.95377 A81 1.81783 0.00011 -0.00011 0.00047 0.00028 1.81811 A82 1.84289 0.00036 0.00005 0.00016 0.00009 1.84298 A83 2.21104 0.00144 -0.00035 0.00259 0.00211 2.21315 A84 2.22041 -0.00181 -0.00002 -0.00251 -0.00272 2.21769 A85 1.84347 0.00111 -0.00189 -0.00145 -0.00334 1.84013 A86 1.84260 0.00179 0.00056 0.00422 0.00478 1.84738 A87 1.87599 0.00025 -0.00006 0.00244 0.00238 1.87836 A88 1.86892 -0.00055 0.00066 0.00321 0.00323 1.87215 A89 1.79663 0.00019 -0.00128 -0.00274 -0.00403 1.79260 A90 1.76508 0.00001 0.00059 0.00102 0.00162 1.76670 A91 1.79412 0.00010 0.00091 0.00171 0.00262 1.79675 D1 2.99976 0.00013 0.00333 0.01917 0.02251 3.02227 D2 1.14850 -0.00003 0.00253 0.01780 0.02034 1.16884 D3 0.88831 -0.00002 0.00324 0.01458 0.01782 0.90613 D4 -0.96295 -0.00018 0.00244 0.01321 0.01565 -0.94730 D5 -1.23295 0.00020 0.00343 0.01946 0.02287 -1.21008 D6 -3.08422 0.00005 0.00263 0.01808 0.02070 -3.06351 D7 0.00471 -0.00061 0.00008 -0.02196 -0.02185 -0.01714 D8 3.11976 0.00079 -0.00016 0.02897 0.02878 -3.13464 D9 -0.01374 0.00063 0.00026 0.02339 0.02360 0.00987 D10 -3.12882 -0.00077 0.00051 -0.02748 -0.02699 3.12738 D11 0.00768 0.00075 0.00298 0.02063 0.02358 0.03126 D12 3.12988 0.00038 -0.00035 0.01078 0.01035 3.14024 D13 -0.02102 -0.00053 -0.00395 -0.01209 -0.01603 -0.03705 D14 -3.02771 -0.00030 0.00190 -0.01368 -0.01192 -3.03963 D15 3.13891 -0.00018 -0.00080 -0.00277 -0.00354 3.13537 D16 0.13222 0.00005 0.00505 -0.00436 0.00057 0.13279 D17 2.94574 -0.00020 -0.00315 -0.05108 -0.05423 2.89151 D18 -1.21488 -0.00015 -0.00464 -0.05262 -0.05727 -1.27215 D19 0.90692 -0.00021 -0.00362 -0.04401 -0.04763 0.85930 D20 0.85423 0.00008 -0.00276 -0.04792 -0.05067 0.80356 D21 2.97679 0.00013 -0.00424 -0.04946 -0.05371 2.92309 D22 -1.18459 0.00006 -0.00322 -0.04085 -0.04407 -1.22865 D23 -1.22288 -0.00015 -0.00248 -0.05045 -0.05293 -1.27581 D24 0.89968 -0.00010 -0.00396 -0.05200 -0.05597 0.84372 D25 3.02149 -0.00016 -0.00294 -0.04338 -0.04633 2.97516 D26 3.02081 0.00006 -0.00074 0.01260 0.01186 3.03266 D27 -1.04691 0.00026 -0.00057 0.01446 0.01389 -1.03302 D28 0.99495 0.00007 -0.00062 0.01491 0.01429 1.00925 D29 -1.15342 -0.00003 -0.00163 0.01414 0.01252 -1.14091 D30 1.06205 0.00018 -0.00145 0.01600 0.01455 1.07660 D31 3.10391 -0.00001 -0.00150 0.01645 0.01496 3.11886 D32 0.87700 0.00000 -0.00132 0.01239 0.01107 0.88807 D33 3.09247 0.00020 -0.00114 0.01424 0.01310 3.10557 D34 -1.14885 0.00002 -0.00119 0.01469 0.01351 -1.13535 D35 1.21490 0.00009 0.00177 -0.01188 -0.01009 1.20481 D36 3.04388 0.00018 0.00230 -0.01109 -0.00878 3.03509 D37 -0.95702 0.00005 0.00240 -0.01257 -0.01017 -0.96720 D38 0.87195 0.00014 0.00293 -0.01179 -0.00886 0.86309 D39 -2.98635 -0.00038 0.00238 -0.02001 -0.01763 -3.00398 D40 -1.15738 -0.00029 0.00291 -0.01922 -0.01632 -1.17369 D41 3.04789 -0.00031 -0.00304 -0.04116 -0.04437 3.00351 D42 0.97460 -0.00038 -0.00219 -0.04067 -0.04269 0.93191 D43 -1.13844 -0.00014 -0.00348 -0.03681 -0.04029 -1.17872 D44 -1.12132 -0.00025 -0.00374 -0.04589 -0.04980 -1.17112 D45 3.08857 -0.00032 -0.00289 -0.04539 -0.04812 3.04046 D46 0.97554 -0.00008 -0.00418 -0.04153 -0.04572 0.92982 D47 1.02557 -0.00019 -0.00423 -0.04476 -0.04916 0.97642 D48 -1.04772 -0.00026 -0.00338 -0.04427 -0.04747 -1.09519 D49 3.12244 -0.00002 -0.00466 -0.04041 -0.04507 3.07736 D50 3.12271 -0.00013 0.00533 -0.02706 -0.02173 3.10098 D51 1.26947 -0.00035 0.00628 -0.02492 -0.01865 1.25082 D52 0.97249 -0.00009 0.00477 -0.02597 -0.02119 0.95130 D53 -0.88076 -0.00032 0.00572 -0.02383 -0.01811 -0.89886 D54 -1.07479 0.00003 0.00558 -0.02104 -0.01546 -1.09024 D55 -2.92803 -0.00019 0.00653 -0.01890 -0.01237 -2.94040 D56 3.13062 0.00022 0.00006 0.00813 0.00820 3.13882 D57 -0.00244 0.00012 0.00029 0.00516 0.00545 0.00300 D58 0.01965 -0.00034 0.00088 -0.01779 -0.01692 0.00273 D59 -3.11341 -0.00044 0.00111 -0.02076 -0.01967 -3.13308 D60 -0.00814 -0.00007 0.00003 -0.00250 -0.00244 -0.01058 D61 -3.13868 -0.00006 -0.00081 -0.00570 -0.00653 3.13798 D62 3.10916 0.00039 -0.00061 0.01808 0.01748 3.12665 D63 -0.02137 0.00040 -0.00145 0.01488 0.01340 -0.00798 D64 3.12095 -0.00017 -0.00168 0.00321 0.00159 3.12254 D65 0.00887 -0.00071 -0.00087 -0.02177 -0.02261 -0.01374 D66 3.10628 0.00031 0.00148 0.01877 0.02024 3.12652 D67 0.02572 -0.00006 0.00085 0.00282 0.00367 0.02939 D68 -0.04385 0.00041 0.00126 0.02174 0.02300 -0.02085 D69 -3.12441 0.00003 0.00063 0.00579 0.00642 -3.11799 D70 0.00410 0.00017 -0.00036 0.00549 0.00515 0.00925 D71 -3.12928 0.00007 -0.00015 0.00263 0.00250 -3.12679 D72 0.01521 -0.00026 -0.00028 -0.01021 -0.01053 0.00467 D73 -3.14009 -0.00027 0.00086 -0.00622 -0.00545 3.13764 D74 0.02427 0.00006 0.00304 -0.00216 0.00090 0.02518 D75 3.03000 0.00016 -0.00254 -0.00003 -0.00273 3.02727 D76 -3.10586 0.00006 0.00204 -0.00549 -0.00335 -3.10921 D77 -0.10013 0.00016 -0.00355 -0.00336 -0.00698 -0.10711 D78 -2.01428 0.00007 0.00796 0.04771 0.05568 -1.95860 D79 2.22436 -0.00055 0.00941 0.04711 0.05654 2.28091 D80 0.07018 0.00009 0.00919 0.05161 0.06075 0.13094 D81 0.06120 0.00022 0.00724 0.04560 0.05290 0.11409 D82 -1.98335 -0.00040 0.00870 0.04501 0.05377 -1.92958 D83 2.14566 0.00024 0.00848 0.04951 0.05798 2.20363 D84 2.12817 0.00021 0.00801 0.04907 0.05706 2.18523 D85 0.08363 -0.00042 0.00946 0.04847 0.05793 0.14155 D86 -2.07055 0.00022 0.00924 0.05297 0.06214 -2.00842 D87 2.56013 -0.00095 -0.00466 -0.05165 -0.05628 2.50385 D88 0.41488 -0.00027 -0.00413 -0.04604 -0.05016 0.36472 D89 -1.60531 -0.00094 -0.00388 -0.05614 -0.05992 -1.66523 D90 -0.46683 -0.00003 -0.00743 -0.02750 -0.03490 -0.50173 D91 -2.61433 0.00035 -0.00685 -0.01988 -0.02673 -2.64106 D92 1.49867 0.00058 -0.00717 -0.01024 -0.01749 1.48118 D93 1.54519 -0.00095 -0.00757 -0.03412 -0.04167 1.50352 D94 -0.60231 -0.00057 -0.00698 -0.02651 -0.03350 -0.63581 D95 -2.77250 -0.00035 -0.00730 -0.01686 -0.02426 -2.79675 D96 -2.57084 -0.00030 -0.00701 -0.02361 -0.03050 -2.60134 D97 1.56485 0.00008 -0.00642 -0.01599 -0.02234 1.54251 D98 -0.60534 0.00031 -0.00674 -0.00635 -0.01309 -0.61843 D99 2.62267 -0.00018 -0.02722 -0.07472 -0.10219 2.52049 D100 0.66941 -0.00042 -0.02615 -0.07382 -0.09977 0.56964 D101 -1.49363 -0.00083 -0.02768 -0.08508 -0.11272 -1.60635 D102 2.77260 0.00015 0.00550 0.01160 0.01705 2.78965 D103 0.72906 0.00008 0.00513 0.00370 0.00867 0.73773 D104 -1.31838 -0.00008 0.00561 0.00950 0.01510 -1.30329 D105 -1.45368 0.00027 0.00541 0.00720 0.01261 -1.44107 D106 2.78597 0.00020 0.00504 -0.00070 0.00423 2.79020 D107 0.73852 0.00004 0.00553 0.00510 0.01066 0.74918 D108 0.76812 0.00006 0.00297 0.00271 0.00572 0.77384 D109 -1.27542 -0.00001 0.00260 -0.00518 -0.00266 -1.27808 D110 2.96032 -0.00017 0.00309 0.00061 0.00377 2.96408 D111 -3.11153 -0.00029 0.00229 0.00206 0.00418 -3.10735 D112 1.18870 0.00053 0.00291 0.01209 0.01524 1.20394 D113 -0.97679 -0.00002 0.00512 0.00247 0.00751 -0.96928 D114 -2.64767 -0.00023 -0.01023 -0.01278 -0.02297 -2.67064 D115 0.65733 -0.00020 -0.00334 -0.01503 -0.01832 0.63901 D116 -0.65583 0.00016 -0.01178 -0.00047 -0.01230 -0.66813 D117 2.64917 0.00020 -0.00489 -0.00272 -0.00765 2.64152 D118 1.44238 0.00045 -0.01075 -0.00795 -0.01870 1.42368 D119 -1.53581 0.00049 -0.00386 -0.01020 -0.01406 -1.54986 D120 -0.72104 -0.00012 -0.00071 0.02540 0.02494 -0.69611 D121 -2.84956 0.00058 0.00117 0.01671 0.01796 -2.83159 D122 1.33179 -0.00013 -0.00023 0.02027 0.02012 1.35191 D123 3.06309 -0.00036 -0.00246 -0.00910 -0.01156 3.05153 D124 -0.07689 -0.00011 -0.00239 -0.01499 -0.01738 -0.09426 D125 0.89601 -0.00016 -0.00229 -0.01144 -0.01373 0.88227 D126 -2.24398 0.00008 -0.00222 -0.01733 -0.01955 -2.26352 D127 -1.16512 -0.00016 -0.00233 -0.00987 -0.01220 -1.17732 D128 1.97809 0.00008 -0.00226 -0.01576 -0.01802 1.96007 D129 2.95132 -0.00035 0.00086 -0.03938 -0.03852 2.91280 D130 -1.29159 -0.00026 0.00040 -0.03769 -0.03729 -1.32889 D131 -1.17428 -0.00007 0.00079 -0.03685 -0.03606 -1.21034 D132 0.86599 0.00002 0.00033 -0.03516 -0.03483 0.83116 D133 0.88410 -0.00022 0.00074 -0.03980 -0.03905 0.84505 D134 2.92437 -0.00014 0.00028 -0.03811 -0.03782 2.88655 D135 3.13792 0.00015 0.00042 -0.00181 -0.00140 3.13652 D136 -0.00527 -0.00008 0.00034 0.00402 0.00437 -0.00091 Item Value Threshold Converged? Maximum Force 0.002931 0.002500 NO RMS Force 0.000463 0.001667 YES Maximum Displacement 0.319740 0.010000 NO RMS Displacement 0.083438 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.595969 0.000000 3 C 6.611642 4.372658 0.000000 4 C 3.354813 10.653723 6.900284 0.000000 5 C 2.861214 9.524268 6.135832 1.529599 0.000000 6 C 2.838255 7.406822 5.050011 4.277799 2.884222 7 C 8.283769 2.672705 2.123471 8.964527 8.106146 8 C 9.545349 2.309757 3.522663 10.365408 9.501795 9 C 7.736805 2.227857 2.212679 8.517012 7.473718 10 C 4.231225 6.486170 4.272313 4.833994 3.396027 11 C 5.410357 5.843141 4.809954 6.321940 4.835965 12 C 6.155390 4.306770 3.821614 7.164518 5.786668 13 C 5.976602 4.413053 2.537772 6.438429 5.228912 14 C 4.812416 11.539353 7.776643 1.540754 2.506274 15 C 5.668319 12.809347 8.848889 2.508107 3.856917 16 N 10.348829 3.531886 4.285657 11.094975 10.367432 17 N 5.596600 10.895828 7.148704 2.464190 2.908836 18 N 10.123181 1.333196 4.440517 11.120363 10.119644 19 N 8.444034 1.343357 3.532475 9.419944 8.244907 20 N 7.649758 4.035826 1.307095 8.050498 7.372483 21 N 6.590027 3.574919 1.392217 7.148719 6.123045 22 O 6.379681 6.396152 5.552067 6.737318 5.260087 23 O 7.496426 3.899893 4.629879 8.388179 6.984413 24 O 6.939586 13.635683 9.698239 3.702765 4.879522 25 O 5.504467 13.152942 9.104990 2.778435 4.285851 26 O 4.611472 5.639070 2.853766 5.082478 3.888880 27 S 1.824473 8.352848 5.101023 2.793753 1.838936 28 H 1.092536 9.204248 6.499028 4.368377 3.814852 29 H 1.092643 10.122813 7.373689 3.595171 2.974732 30 H 1.091936 10.348210 7.060550 3.045896 3.086577 31 H 10.293415 1.087265 5.406576 11.463580 10.262013 32 H 6.000731 5.433987 1.080920 5.966562 5.341947 33 H 3.602823 10.351093 6.363295 1.097354 2.174195 34 H 3.050407 11.345062 7.664218 1.092904 2.187306 35 H 2.960019 9.986158 6.927285 2.200975 1.095919 36 H 3.796505 9.036850 5.648905 2.157601 1.094924 37 H 2.928043 8.240922 6.107114 4.376960 2.952184 38 H 2.955045 6.991713 4.979624 5.073339 3.807065 39 H 4.580710 7.197078 4.795638 4.453688 3.019976 40 H 5.286405 6.313097 5.614460 6.675298 5.169508 41 H 5.921224 4.124345 3.859189 7.400414 6.067520 42 H 6.620802 4.795324 3.007990 6.588751 5.405168 43 H 5.002641 11.947115 8.422282 2.166629 2.715704 44 H 11.256457 3.833030 5.273985 12.090621 11.342052 45 H 10.136248 4.355601 4.106641 10.737090 10.135132 46 H 6.487689 11.562360 7.931037 3.346821 3.748623 47 H 5.931388 10.831078 6.877262 2.804741 3.442817 48 H 7.219447 5.852988 5.657417 7.651716 6.188722 49 H 8.025820 2.920843 4.369234 8.975344 7.632717 50 H 7.526487 14.438235 10.409227 4.392893 5.688827 6 7 8 9 10 6 C 0.000000 7 C 6.551296 0.000000 8 C 7.819088 1.414605 0.000000 9 C 5.657555 1.394548 2.384287 0.000000 10 C 1.526398 5.733735 7.018737 4.716175 0.000000 11 C 2.576369 5.764582 6.874065 4.511727 1.553421 12 C 3.479019 4.370247 5.387905 3.053442 2.422030 13 C 3.545023 3.618878 4.871023 2.534902 2.308238 14 C 5.381812 9.870843 11.284182 9.399630 5.666231 15 C 6.725812 10.968266 12.369039 10.626979 7.112324 16 N 8.863073 2.419519 1.344399 3.642005 8.136497 17 N 5.504580 9.224878 10.628035 8.766070 5.386646 18 N 8.169608 2.378456 1.349991 2.678150 7.316308 19 N 6.141010 2.442820 2.817910 1.344827 5.158854 20 N 6.235954 1.383845 2.561089 2.295069 5.519048 21 N 4.533810 2.207167 3.529797 1.385767 3.560059 22 O 3.593111 6.487321 7.564579 5.200166 2.391761 23 O 4.753199 4.698424 5.465002 3.305002 3.608876 24 O 7.757810 11.814778 13.213268 11.464459 7.981626 25 O 7.024594 11.208969 12.588240 10.957592 7.594253 26 O 2.388287 4.465442 5.813973 3.627091 1.433775 27 S 1.847837 6.929061 8.272106 6.350748 2.789252 28 H 3.033441 7.977655 9.154738 7.468877 4.464244 29 H 2.963416 9.015739 10.276953 8.338914 4.402818 30 H 3.801039 8.822663 10.095795 8.408087 5.081472 31 H 8.004017 3.759715 3.273496 3.215097 7.082764 32 H 4.713857 3.179188 4.555568 3.239131 4.049633 33 H 4.567749 8.452191 9.838598 8.163616 5.033836 34 H 4.644558 9.684619 11.065108 9.242667 5.472749 35 H 2.926928 8.804183 10.177999 8.044366 3.585197 36 H 3.059714 7.633362 9.039295 6.974369 3.040259 37 H 1.093970 7.571540 8.816726 6.602824 2.185606 38 H 1.094272 6.246804 7.423921 5.384185 2.172494 39 H 2.174306 6.387349 7.703111 5.395582 1.097665 40 H 2.611313 6.445093 7.475782 5.189429 2.217361 41 H 3.494727 4.211175 5.144742 2.997081 2.869470 42 H 4.142293 4.084200 5.293267 3.053386 2.699537 43 H 5.463728 10.471238 11.884422 9.875536 5.788756 44 H 9.745863 3.324455 2.038049 4.422316 9.018763 45 H 8.862082 2.639895 2.051466 4.009283 8.198102 46 H 6.288798 9.970733 11.361217 9.476996 6.076039 47 H 5.933933 8.969918 10.355745 8.659284 5.765546 48 H 4.392314 6.289331 7.238070 4.946984 3.150338 49 H 5.394757 4.022508 4.621901 2.661770 4.291480 50 H 8.570841 12.530528 13.918886 12.247022 8.859889 11 12 13 14 15 11 C 0.000000 12 C 1.545151 0.000000 13 C 2.383521 1.546400 0.000000 14 C 7.078452 8.003550 7.218066 0.000000 15 C 8.562345 9.430276 8.575016 1.537203 0.000000 16 N 8.120538 6.665684 6.032856 12.018839 12.995912 17 N 6.744599 7.552857 6.614838 1.464325 2.530720 18 N 6.880558 5.337916 5.170283 12.033581 13.210321 19 N 4.535530 2.997753 3.102510 10.282833 11.590221 20 N 5.919535 4.746868 3.644096 8.946038 9.933560 21 N 3.708872 2.525537 1.445784 8.014011 9.246538 22 O 1.405815 2.430517 3.037187 7.209556 8.738536 23 O 2.394185 1.393015 2.493955 9.103717 10.565475 24 O 9.371028 10.267574 9.375895 2.376274 1.347611 25 O 9.088755 9.890679 9.038959 2.441846 1.210207 26 O 2.408820 2.335526 1.432762 5.987217 7.320754 27 S 4.216268 4.874088 4.410526 4.153848 5.296209 28 H 5.473118 6.035437 5.980926 5.857705 6.691133 29 H 5.438945 6.405210 6.407059 4.873125 5.782694 30 H 6.369625 7.062781 6.717913 4.521046 5.108251 31 H 6.234414 4.754496 5.132491 12.336573 13.652788 32 H 4.913790 4.232895 2.822169 6.820424 7.830835 33 H 6.579366 7.205095 6.305899 2.158036 2.769123 34 H 6.914312 7.807701 7.208076 2.162576 2.658020 35 H 4.822562 5.994517 5.692939 2.891276 4.237344 36 H 4.466257 5.360372 4.656087 2.648077 4.120217 37 H 2.910114 4.124660 4.405461 5.361040 6.720425 38 H 2.807497 3.376581 3.658323 6.306284 7.570199 39 H 2.147151 3.179105 2.868756 5.019989 6.522653 40 H 1.101102 2.199574 3.322215 7.519678 8.984563 41 H 2.184723 1.100488 2.153346 8.407165 9.777137 42 H 2.729790 2.183526 1.097987 7.146315 8.526803 43 H 7.079118 8.171946 7.556172 1.098800 2.127017 44 H 8.902021 7.408304 6.893572 13.022164 14.004889 45 H 8.370473 6.994550 6.184054 11.653744 12.539708 46 H 7.329327 8.195035 7.288125 2.051417 2.825531 47 H 7.172784 7.802338 6.705987 2.055411 2.673491 48 H 1.914408 2.363938 3.155887 8.119707 9.643877 49 H 3.246529 1.919350 2.716207 9.739414 11.161368 50 H 10.276799 11.145683 10.226345 3.224971 1.889212 16 17 18 19 20 16 N 0.000000 17 N 11.361269 0.000000 18 N 2.318905 11.376583 0.000000 19 N 4.161329 9.655998 2.407884 0.000000 20 N 3.073878 8.311495 3.720749 3.590042 0.000000 21 N 4.626342 7.396238 4.042203 2.461859 2.260635 22 O 8.831812 6.702163 7.498082 5.110772 6.672322 23 O 6.801336 8.537693 5.114986 2.725966 5.366045 24 O 13.837165 2.854952 14.048791 12.411233 10.781680 25 O 13.143744 3.541522 13.483556 11.971437 10.120454 26 O 6.852630 5.562958 6.285958 4.361853 4.116402 27 S 9.120140 4.484365 8.888198 7.140859 6.254252 28 H 9.935094 6.566200 9.695993 8.131126 7.427842 29 H 11.158795 5.749921 10.759081 8.928452 8.470496 30 H 10.799627 5.463275 10.779963 9.221994 8.049977 31 H 4.373894 11.700311 2.055831 2.064174 5.122031 32 H 5.199607 6.208691 5.517870 4.518801 2.126443 33 H 10.464698 2.711515 10.695230 9.178750 7.427154 34 H 11.780241 3.401987 11.811545 10.122626 8.780834 35 H 11.119342 3.460256 10.688029 8.678718 8.187783 36 H 9.927903 2.454940 9.646435 7.745129 6.918553 37 H 9.897583 5.628222 9.087064 6.963753 7.305988 38 H 8.455167 6.484206 7.727048 5.807721 6.036614 39 H 8.802228 4.603748 8.029532 5.857007 6.086656 40 H 8.728800 7.371321 7.390895 5.078818 6.666606 41 H 6.388150 8.099737 5.086107 2.936022 4.643001 42 H 6.433179 6.354753 5.566063 3.528429 4.085874 43 H 12.700843 2.069598 12.542324 10.652045 9.643979 44 H 1.009682 12.360372 2.506140 4.713115 4.080163 45 H 1.008830 11.008849 3.240402 4.779081 2.806479 46 H 12.109024 1.017993 12.076308 10.317513 9.091593 47 H 10.987334 1.020219 11.198468 9.648687 7.953896 48 H 8.539912 7.535782 7.024675 4.640711 6.660033 49 H 5.965270 9.137089 4.163654 1.821553 4.885735 50 H 14.484191 3.769450 14.801314 13.234188 11.445711 21 22 23 24 25 21 N 0.000000 22 O 4.442810 0.000000 23 O 3.245204 2.630857 0.000000 24 O 10.086691 9.372257 11.312744 0.000000 25 O 9.597080 9.426007 11.105824 2.261795 0.000000 26 O 2.330841 3.280850 3.600286 8.215695 7.717951 27 S 5.086949 5.096762 6.219301 6.457528 5.419425 28 H 6.450355 6.607111 7.378840 7.980244 6.458238 29 H 7.197373 6.289591 7.671705 6.983740 5.713961 30 H 7.227907 7.290685 8.423879 6.431571 4.748904 31 H 4.493879 6.696997 4.087184 14.469052 14.026287 32 H 2.154415 5.629313 5.203825 8.682557 8.070994 33 H 6.810272 7.089563 8.462103 3.972349 2.816202 34 H 7.902381 7.421013 9.071246 3.947261 2.561702 35 H 6.736925 5.151696 7.123783 5.174753 4.714158 36 H 5.606551 4.693783 6.462703 4.941509 4.754006 37 H 5.516902 3.688473 5.252689 7.708070 7.065174 38 H 4.425327 4.072211 4.676230 8.670917 7.745599 39 H 4.184116 2.325345 4.146063 7.262506 7.151214 40 H 4.510721 2.080181 2.910408 9.851510 9.446854 41 H 2.659052 3.350692 2.078419 10.717667 10.115613 42 H 2.097247 2.849205 2.677397 9.189119 9.116038 43 H 8.500486 7.097898 9.212754 2.661859 3.057404 44 H 5.519774 9.594384 7.422842 14.845737 14.147628 45 H 4.743194 9.112049 7.289024 13.377833 12.636748 46 H 8.128066 7.110768 9.080648 2.664915 3.981082 47 H 7.306719 7.206054 8.805995 2.983773 3.514955 48 H 4.428141 0.978175 2.025600 10.253816 10.336808 49 H 3.001115 3.589913 0.993692 11.929307 11.656725 50 H 10.873981 10.321029 12.218969 0.977488 2.325414 26 27 28 29 30 26 O 0.000000 27 S 2.986616 0.000000 28 H 4.716194 2.391098 0.000000 29 H 5.086345 2.436769 1.799442 0.000000 30 H 5.312966 2.391948 1.781250 1.798476 0.000000 31 H 6.396554 9.107917 9.877628 10.745545 11.104377 32 H 2.640692 4.431934 6.015162 6.799716 6.338598 33 H 4.968431 2.878218 4.470092 4.128495 3.166370 34 H 5.805696 3.130440 4.086191 3.188039 2.513275 35 H 4.419767 2.408620 3.939895 2.660334 3.333431 36 H 3.448765 2.377681 4.644030 3.951605 4.087663 37 H 3.356227 2.419920 3.261064 2.636421 3.925712 38 H 2.674194 2.375598 2.738400 3.200689 3.970269 39 H 2.089205 3.057417 5.038916 4.642413 5.326392 40 H 3.211349 4.436930 5.242533 5.178562 6.326185 41 H 2.659836 4.858257 5.611629 6.236989 6.845187 42 H 2.076989 4.942152 6.767922 6.984873 7.318839 43 H 6.353110 4.503371 6.084578 4.818849 4.828973 44 H 7.773534 10.067756 10.799707 12.055521 11.725136 45 H 6.841588 8.912728 9.754128 11.006324 10.492665 46 H 6.335503 5.413698 7.483687 6.539136 6.367395 47 H 5.689416 4.751372 6.836005 6.250440 5.700347 48 H 3.777712 5.924479 7.362018 7.168163 8.146407 49 H 3.985698 6.737744 7.824250 8.301833 8.918838 50 H 9.044007 7.175303 8.545093 7.599368 6.909374 31 32 33 34 35 31 H 0.000000 32 H 6.451816 0.000000 33 H 11.227307 5.365623 0.000000 34 H 12.138648 6.753962 1.759601 0.000000 35 H 10.640729 6.222619 3.096096 2.505328 0.000000 36 H 9.778437 4.864047 2.571720 3.076038 1.788083 37 H 8.752850 5.764329 4.904107 4.612269 2.580494 38 H 7.562423 4.796366 5.246757 5.324400 3.881147 39 H 7.789753 4.438286 4.765792 5.202665 3.160310 40 H 6.597382 5.738433 7.021305 7.118033 4.980708 41 H 4.577092 4.341981 7.389227 7.935228 6.286963 42 H 5.465902 3.195671 6.493225 7.459623 5.859294 43 H 12.678503 7.529374 3.064040 2.520597 2.665434 44 H 4.482619 6.204483 11.466276 12.765404 12.072960 45 H 5.273826 4.878007 10.030557 11.415538 10.955906 46 H 12.336252 7.021917 3.683188 4.177621 4.110771 47 H 11.694856 5.881825 2.640942 3.752630 4.192753 48 H 6.041730 5.902515 7.946047 8.356501 6.121247 49 H 3.107973 5.116011 8.944573 9.670319 7.867420 50 H 15.295900 9.369746 4.556278 4.485985 5.997906 36 37 38 39 40 36 H 0.000000 37 H 3.260864 0.000000 38 H 4.067172 1.790293 0.000000 39 H 2.414484 2.500035 3.084706 0.000000 40 H 5.004829 2.675545 2.606913 2.878696 0.000000 41 H 5.812505 4.203644 3.049441 3.835301 2.408752 42 H 4.645069 4.880393 4.475259 2.850082 3.800496 43 H 2.911994 5.226029 6.438458 5.067202 7.427470 44 H 10.905449 10.763701 9.294025 9.703837 9.467292 45 H 9.716107 9.928555 8.494226 8.826908 9.017401 46 H 3.246443 6.317689 7.311223 5.186842 7.967970 47 H 2.980482 6.216077 6.837648 5.074639 7.869753 48 H 5.587199 4.557164 4.720102 3.203369 2.509025 49 H 7.108141 6.007438 5.200809 4.896642 3.742865 50 H 5.824795 8.532716 9.442367 8.180594 10.741988 41 42 43 44 45 41 H 0.000000 42 H 3.064924 0.000000 43 H 8.613552 7.455207 0.000000 44 H 7.099599 7.281948 13.694343 0.000000 45 H 6.728794 6.582350 12.400796 1.748361 0.000000 46 H 8.824052 6.909859 2.288339 13.099977 11.773061 47 H 8.316417 6.451458 2.921711 11.990336 10.560806 48 H 3.328721 2.897805 8.035710 9.235882 8.914209 49 H 2.278159 2.973352 9.931689 6.527529 6.529351 50 H 11.557619 10.067671 3.532527 15.492847 13.977869 46 47 48 49 50 46 H 0.000000 47 H 1.630037 0.000000 48 H 7.921755 7.987380 0.000000 49 H 9.713549 9.313798 2.975580 0.000000 50 H 3.599244 3.755308 11.204684 12.814460 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.975757 0.804926 3.122619 2 6 0 -6.011679 0.234904 -0.191545 3 6 0 -2.141576 -1.800062 -0.154690 4 6 0 4.598430 -0.461562 0.473522 5 6 0 3.492597 0.583601 0.317189 6 6 0 1.071997 1.821911 1.279488 7 6 0 -4.258039 -1.771415 0.015289 8 6 0 -5.644119 -2.019618 0.150515 9 6 0 -3.890617 -0.446158 -0.215922 10 6 0 0.304805 1.700428 -0.034495 11 6 0 -0.765902 2.808309 -0.232737 12 6 0 -2.093055 2.021243 -0.150996 13 6 0 -1.642588 0.634844 -0.667070 14 6 0 5.491970 -0.453932 -0.781648 15 6 0 6.688836 -1.391367 -0.554226 16 7 0 -6.140149 -3.249254 0.372681 17 7 0 4.692379 -0.751559 -1.971740 18 7 0 -6.501504 -0.982121 0.045802 19 7 0 -4.726723 0.600789 -0.331630 20 7 0 -3.151550 -2.601242 0.061093 21 7 0 -2.507819 -0.465267 -0.304547 22 8 0 -0.586366 3.352879 -1.516298 23 8 0 -3.056406 2.674121 -0.916630 24 8 0 7.432214 -1.496546 -1.673325 25 8 0 6.939514 -1.957852 0.485416 26 8 0 -0.378949 0.440272 -0.020413 27 16 0 2.155140 0.350882 1.557647 28 1 0 2.211357 0.812030 3.903181 29 1 0 3.456019 1.782813 3.039244 30 1 0 3.711033 0.029079 3.345678 31 1 0 -6.743148 1.036391 -0.260237 32 1 0 -1.101957 -2.093796 -0.190754 33 1 0 4.168901 -1.464447 0.591475 34 1 0 5.215832 -0.274452 1.355703 35 1 0 3.860537 1.611222 0.415450 36 1 0 3.010267 0.461608 -0.658174 37 1 0 1.703697 2.714735 1.303847 38 1 0 0.386771 1.829305 2.132624 39 1 0 0.987255 1.758669 -0.892246 40 1 0 -0.711118 3.583541 0.547287 41 1 0 -2.400992 1.903437 0.898942 42 1 0 -1.498845 0.664334 -1.755208 43 1 0 5.908834 0.552970 -0.922131 44 1 0 -7.137657 -3.367997 0.474335 45 1 0 -5.524252 -4.041560 0.475934 46 1 0 5.222945 -0.537083 -2.813648 47 1 0 4.478865 -1.748211 -2.015817 48 1 0 -1.486058 3.560900 -1.838957 49 1 0 -3.892976 2.149610 -0.804992 50 1 0 8.179049 -2.095938 -1.477245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3108893 0.0666467 0.0610412 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2696.8444079946 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02315583 A.U. after 12 cycles Convg = 0.8270D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002127631 RMS 0.000429828 Step number 16 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.11D-01 RLast= 3.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00225 0.00240 0.00257 0.00309 0.00345 Eigenvalues --- 0.00353 0.00361 0.00607 0.00642 0.00883 Eigenvalues --- 0.01301 0.01402 0.01795 0.01876 0.02096 Eigenvalues --- 0.02166 0.02222 0.02303 0.02312 0.02362 Eigenvalues --- 0.02380 0.02560 0.02745 0.02868 0.02899 Eigenvalues --- 0.03369 0.03520 0.03849 0.03988 0.04021 Eigenvalues --- 0.04132 0.04254 0.04296 0.04352 0.04466 Eigenvalues --- 0.04664 0.04827 0.05073 0.05132 0.05242 Eigenvalues --- 0.05395 0.05409 0.05555 0.06068 0.06158 Eigenvalues --- 0.06290 0.06552 0.07049 0.07237 0.07731 Eigenvalues --- 0.07753 0.07785 0.09100 0.09202 0.09426 Eigenvalues --- 0.11507 0.11833 0.12660 0.12777 0.13525 Eigenvalues --- 0.13713 0.13983 0.15392 0.15737 0.15861 Eigenvalues --- 0.15998 0.16000 0.16001 0.16006 0.16013 Eigenvalues --- 0.16041 0.16050 0.16073 0.16833 0.17450 Eigenvalues --- 0.17646 0.17873 0.19167 0.19631 0.20840 Eigenvalues --- 0.21915 0.22272 0.23053 0.23572 0.23830 Eigenvalues --- 0.24302 0.24858 0.24998 0.25004 0.25133 Eigenvalues --- 0.25741 0.25817 0.25982 0.26681 0.26878 Eigenvalues --- 0.27428 0.28108 0.28272 0.28882 0.28982 Eigenvalues --- 0.33895 0.34199 0.34315 0.34336 0.34362 Eigenvalues --- 0.34414 0.34484 0.34636 0.34652 0.34690 Eigenvalues --- 0.34824 0.34861 0.34869 0.34911 0.35152 Eigenvalues --- 0.36226 0.36459 0.38559 0.38892 0.39871 Eigenvalues --- 0.41121 0.41400 0.43140 0.43986 0.44020 Eigenvalues --- 0.44085 0.44560 0.46861 0.49993 0.50767 Eigenvalues --- 0.50946 0.51274 0.51628 0.52910 0.53686 Eigenvalues --- 0.55132 0.55733 0.61234 0.62856 0.64607 Eigenvalues --- 0.72060 0.72973 0.85126 0.978231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.298 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.69450 0.30422 -0.02658 -0.10316 0.13102 Cosine: 0.663 > 0.500 Length: 1.605 GDIIS step was calculated using 5 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.11720456 RMS(Int)= 0.00117198 Iteration 2 RMS(Cart)= 0.00328084 RMS(Int)= 0.00006115 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00006113 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44775 0.00002 -0.00076 0.00140 0.00063 3.44839 R2 2.06459 -0.00007 0.00006 -0.00049 -0.00043 2.06416 R3 2.06480 -0.00006 0.00011 -0.00031 -0.00020 2.06459 R4 2.06346 -0.00011 0.00002 -0.00041 -0.00039 2.06307 R5 2.51938 -0.00036 -0.00006 0.00036 0.00030 2.51967 R6 2.53858 -0.00018 0.00005 -0.00040 -0.00035 2.53823 R7 2.05463 -0.00017 0.00007 -0.00131 -0.00124 2.05340 R8 2.47005 -0.00065 0.00029 -0.00033 -0.00005 2.47000 R9 2.63091 -0.00023 -0.00086 0.00038 -0.00051 2.63040 R10 2.04264 -0.00012 -0.00001 -0.00117 -0.00118 2.04146 R11 2.89052 -0.00009 0.00019 -0.00000 0.00019 2.89071 R12 2.91160 0.00018 0.00023 0.00127 0.00149 2.91310 R13 2.07370 -0.00013 -0.00021 0.00027 0.00006 2.07376 R14 2.06529 -0.00001 0.00020 -0.00036 -0.00015 2.06513 R15 3.47509 0.00041 -0.00121 0.00526 0.00405 3.47914 R16 2.07099 -0.00034 -0.00019 -0.00076 -0.00095 2.07003 R17 2.06911 0.00002 -0.00019 0.00045 0.00026 2.06937 R18 2.88447 -0.00067 -0.00111 -0.00082 -0.00194 2.88254 R19 3.49190 -0.00037 0.00110 -0.00068 0.00042 3.49232 R20 2.06730 0.00024 0.00004 0.00082 0.00086 2.06816 R21 2.06787 0.00010 -0.00004 -0.00027 -0.00030 2.06757 R22 2.67322 -0.00006 0.00012 -0.00019 -0.00007 2.67315 R23 2.63531 0.00059 0.00019 0.00013 0.00034 2.63566 R24 2.61509 -0.00054 -0.00024 -0.00013 -0.00033 2.61475 R25 2.54055 0.00007 0.00027 -0.00064 -0.00037 2.54018 R26 2.55111 -0.00056 -0.00023 -0.00001 -0.00024 2.55087 R27 2.54136 0.00013 0.00023 -0.00096 -0.00073 2.54063 R28 2.61872 0.00098 -0.00078 0.00035 -0.00045 2.61827 R29 2.93554 0.00001 0.00084 -0.00270 -0.00178 2.93376 R30 2.70944 -0.00034 -0.00071 -0.00237 -0.00308 2.70636 R31 2.07429 -0.00038 0.00016 -0.00114 -0.00098 2.07331 R32 2.91991 -0.00100 0.00433 -0.00529 -0.00092 2.91899 R33 2.65661 0.00067 0.00001 0.00066 0.00067 2.65728 R34 2.08078 -0.00017 -0.00126 0.00142 0.00016 2.08094 R35 2.92227 -0.00069 0.00041 -0.00198 -0.00164 2.92063 R36 2.63242 -0.00094 -0.00277 0.00591 0.00314 2.63556 R37 2.07962 0.00007 0.00072 -0.00104 -0.00033 2.07930 R38 2.73214 0.00169 0.00189 -0.00146 0.00044 2.73257 R39 2.70753 -0.00009 -0.00160 0.00101 -0.00065 2.70688 R40 2.07490 0.00027 0.00035 0.00034 0.00069 2.07559 R41 2.90489 -0.00033 -0.00069 -0.00016 -0.00085 2.90404 R42 2.76717 -0.00022 0.00013 -0.00115 -0.00102 2.76615 R43 2.07643 -0.00011 -0.00012 -0.00029 -0.00041 2.07602 R44 2.54662 -0.00023 -0.00020 0.00007 -0.00013 2.54648 R45 2.28696 -0.00058 0.00008 -0.00060 -0.00052 2.28644 R46 1.90802 -0.00009 0.00014 -0.00108 -0.00094 1.90709 R47 1.90641 -0.00009 0.00011 -0.00110 -0.00098 1.90543 R48 1.92373 -0.00014 -0.00011 -0.00038 -0.00049 1.92324 R49 1.92793 -0.00026 -0.00009 -0.00067 -0.00076 1.92717 R50 1.84848 -0.00028 -0.00270 0.00297 0.00027 1.84875 R51 1.87781 0.00095 -0.00010 -0.00003 -0.00012 1.87768 R52 1.84718 -0.00052 -0.00014 -0.00128 -0.00142 1.84576 A1 1.87523 0.00015 -0.00097 0.00356 0.00259 1.87783 A2 1.93368 0.00000 0.00086 -0.00175 -0.00090 1.93278 A3 1.87682 0.00020 0.00061 -0.00281 -0.00221 1.87461 A4 1.93502 -0.00015 -0.00053 0.00063 0.00010 1.93512 A5 1.90689 -0.00011 0.00007 0.00076 0.00083 1.90772 A6 1.93426 -0.00009 -0.00003 -0.00034 -0.00038 1.93388 A7 2.23780 0.00050 0.00029 -0.00082 -0.00048 2.23732 A8 2.02305 -0.00017 -0.00015 0.00037 0.00028 2.02333 A9 2.02211 -0.00030 -0.00015 0.00051 0.00041 2.02252 A10 1.98468 0.00052 0.00009 -0.00070 -0.00061 1.98407 A11 2.19211 -0.00031 -0.00044 -0.00006 -0.00046 2.19165 A12 2.10593 -0.00020 0.00043 0.00085 0.00132 2.10725 A13 1.90988 -0.00023 0.00069 -0.00112 -0.00042 1.90946 A14 1.93101 -0.00002 0.00026 0.00101 0.00126 1.93227 A15 1.95404 0.00016 -0.00080 0.00136 0.00056 1.95459 A16 1.89557 0.00009 0.00051 -0.00250 -0.00198 1.89359 A17 1.90616 -0.00002 -0.00039 -0.00041 -0.00080 1.90536 A18 1.86588 0.00003 -0.00028 0.00158 0.00130 1.86718 A19 1.95023 0.00016 -0.00260 0.00354 0.00095 1.95117 A20 1.97015 -0.00014 0.00020 -0.00176 -0.00158 1.96857 A21 1.91069 -0.00044 0.00185 -0.00778 -0.00591 1.90478 A22 1.87797 0.00014 0.00128 0.00102 0.00230 1.88027 A23 1.84046 0.00024 -0.00056 0.00140 0.00085 1.84131 A24 1.90947 0.00007 -0.00024 0.00402 0.00376 1.91323 A25 1.93997 -0.00008 -0.00062 0.00320 0.00258 1.94255 A26 1.95449 -0.00042 -0.00086 -0.00086 -0.00173 1.95277 A27 1.93579 0.00032 0.00040 0.00094 0.00134 1.93713 A28 1.88376 0.00050 0.00189 0.00066 0.00256 1.88632 A29 1.82872 -0.00038 -0.00149 -0.00281 -0.00431 1.82441 A30 1.91635 0.00009 0.00073 -0.00126 -0.00056 1.91579 A31 2.02723 0.00044 -0.00041 0.00050 0.00009 2.02732 A32 2.31186 -0.00039 0.00079 0.00000 0.00078 2.31265 A33 1.94409 -0.00005 -0.00046 -0.00045 -0.00087 1.94322 A34 2.13862 0.00005 0.00009 0.00068 0.00077 2.13939 A35 2.07150 0.00002 0.00006 -0.00051 -0.00045 2.07105 A36 2.07306 -0.00007 -0.00016 -0.00016 -0.00032 2.07273 A37 2.20220 -0.00087 0.00060 -0.00058 0.00002 2.20222 A38 1.83424 -0.00022 0.00031 0.00003 0.00030 1.83453 A39 2.24672 0.00109 -0.00086 0.00058 -0.00030 2.24643 A40 1.98180 -0.00063 0.00262 -0.00844 -0.00581 1.97599 A41 1.87674 0.00044 0.00029 0.00299 0.00330 1.88003 A42 1.93475 0.00002 -0.00058 -0.00206 -0.00261 1.93214 A43 1.87484 0.00018 0.00072 0.00231 0.00315 1.87799 A44 1.86603 0.00039 -0.00295 0.00967 0.00666 1.87269 A45 1.92923 -0.00043 -0.00013 -0.00459 -0.00477 1.92446 A46 1.79464 -0.00060 -0.00058 0.00342 0.00301 1.79765 A47 1.88048 0.00110 0.00065 -0.00065 -0.00008 1.88041 A48 1.95781 0.00008 -0.00025 -0.00209 -0.00230 1.95551 A49 1.93404 -0.00027 0.00441 0.00050 0.00485 1.93889 A50 1.94323 0.00043 -0.00381 0.00436 0.00054 1.94377 A51 1.94735 -0.00070 -0.00038 -0.00501 -0.00530 1.94205 A52 1.76075 0.00090 0.00250 0.00083 0.00342 1.76417 A53 1.90305 -0.00087 0.00263 -0.00534 -0.00273 1.90033 A54 1.92340 -0.00029 -0.00399 0.00459 0.00055 1.92395 A55 2.02441 -0.00041 0.00072 -0.01090 -0.01011 2.01429 A56 1.87962 -0.00043 -0.00327 0.01078 0.00743 1.88704 A57 1.96172 0.00105 0.00119 0.00061 0.00177 1.96349 A58 2.00884 0.00124 -0.00029 0.00241 0.00210 2.01094 A59 1.80086 -0.00052 0.00040 0.00888 0.00919 1.81005 A60 1.92281 -0.00070 0.00075 -0.01153 -0.01076 1.91205 A61 1.88736 -0.00072 -0.00082 -0.00174 -0.00254 1.88482 A62 1.92546 0.00013 -0.00100 0.00062 -0.00042 1.92504 A63 1.91290 0.00052 0.00111 0.00217 0.00336 1.91627 A64 1.90498 -0.00012 -0.00104 0.00193 0.00088 1.90586 A65 1.92240 -0.00006 0.00080 -0.00002 0.00078 1.92318 A66 1.90573 0.00008 0.00003 0.00000 0.00004 1.90577 A67 2.00583 0.00026 -0.00090 0.00110 0.00020 2.00603 A68 1.85705 -0.00009 0.00059 -0.00203 -0.00144 1.85561 A69 1.86451 -0.00007 0.00058 -0.00117 -0.00059 1.86391 A70 1.93289 0.00011 0.00012 0.00107 0.00117 1.93407 A71 2.18197 0.00004 -0.00020 0.00027 0.00006 2.18203 A72 2.16832 -0.00014 0.00008 -0.00131 -0.00124 2.16708 A73 2.08141 -0.00006 -0.00008 -0.00014 -0.00026 2.08115 A74 2.10597 0.00008 -0.00005 0.00099 0.00089 2.10686 A75 2.09495 -0.00002 -0.00001 -0.00003 -0.00009 2.09486 A76 1.92275 0.00006 0.00058 -0.00097 -0.00038 1.92237 A77 1.92618 0.00026 0.00051 0.00236 0.00288 1.92906 A78 1.85372 -0.00009 0.00021 0.00031 0.00054 1.85426 A79 2.07376 -0.00022 0.00013 0.00046 0.00058 2.07434 A80 1.95377 0.00013 -0.00065 0.00096 0.00031 1.95409 A81 1.81811 0.00021 0.00005 0.00091 0.00098 1.81909 A82 1.84298 -0.00044 0.00012 0.00030 0.00049 1.84348 A83 2.21315 -0.00166 0.00442 -0.00070 0.00381 2.21696 A84 2.21769 0.00213 -0.00385 0.00182 -0.00181 2.21589 A85 1.84013 0.00172 0.00559 0.00794 0.01353 1.85366 A86 1.84738 -0.00065 -0.00089 0.00272 0.00183 1.84921 A87 1.87836 -0.00030 -0.00063 0.00092 0.00030 1.87866 A88 1.87215 0.00014 -0.00071 0.00460 0.00389 1.87604 A89 1.79260 0.00064 0.00027 0.00147 0.00174 1.79434 A90 1.76670 -0.00013 -0.00000 -0.00106 -0.00104 1.76566 A91 1.79675 -0.00045 0.00130 -0.00090 0.00040 1.79715 D1 3.02227 -0.00024 -0.00485 0.00845 0.00360 3.02587 D2 1.16884 0.00011 -0.00631 0.00932 0.00301 1.17184 D3 0.90613 -0.00016 -0.00410 0.00647 0.00237 0.90850 D4 -0.94730 0.00019 -0.00556 0.00734 0.00178 -0.94552 D5 -1.21008 -0.00018 -0.00495 0.00973 0.00477 -1.20531 D6 -3.06351 0.00016 -0.00642 0.01059 0.00418 -3.05934 D7 -0.01714 0.00058 0.00756 0.00066 0.00823 -0.00891 D8 -3.13464 -0.00090 -0.00794 -0.00252 -0.01044 3.13811 D9 0.00987 -0.00065 -0.00740 0.00040 -0.00699 0.00287 D10 3.12738 0.00083 0.00808 0.00357 0.01167 3.13905 D11 0.03126 -0.00048 -0.00781 0.00198 -0.00581 0.02544 D12 3.14024 -0.00015 -0.00073 0.00521 0.00466 -3.13829 D13 -0.03705 0.00039 0.00644 0.00315 0.00959 -0.02746 D14 -3.03963 -0.00003 -0.00307 -0.00744 -0.01007 -3.04970 D15 3.13537 0.00008 -0.00027 0.00011 -0.00029 3.13508 D16 0.13279 -0.00033 -0.00978 -0.01048 -0.01995 0.11284 D17 2.89151 0.00003 0.01298 -0.01016 0.00282 2.89432 D18 -1.27215 0.00023 0.01287 -0.00749 0.00537 -1.26678 D19 0.85930 -0.00008 0.01402 -0.00915 0.00487 0.86417 D20 0.80356 0.00008 0.01172 -0.00699 0.00474 0.80830 D21 2.92309 0.00028 0.01162 -0.00432 0.00730 2.93039 D22 -1.22865 -0.00003 0.01277 -0.00597 0.00680 -1.22185 D23 -1.27581 -0.00005 0.01244 -0.01055 0.00189 -1.27392 D24 0.84372 0.00015 0.01233 -0.00788 0.00444 0.84816 D25 2.97516 -0.00017 0.01348 -0.00954 0.00394 2.97911 D26 3.03266 -0.00002 -0.00275 0.02319 0.02043 3.05309 D27 -1.03302 0.00018 -0.00409 0.02597 0.02188 -1.01114 D28 1.00925 0.00011 -0.00290 0.02454 0.02164 1.03088 D29 -1.14091 -0.00013 -0.00171 0.02221 0.02051 -1.12040 D30 1.07660 0.00007 -0.00304 0.02499 0.02196 1.09856 D31 3.11886 0.00000 -0.00186 0.02357 0.02171 3.14058 D32 0.88807 -0.00005 -0.00196 0.02249 0.02053 0.90859 D33 3.10557 0.00015 -0.00329 0.02527 0.02198 3.12755 D34 -1.13535 0.00008 -0.00211 0.02384 0.02173 -1.11361 D35 1.20481 0.00016 -0.00145 -0.00636 -0.00779 1.19702 D36 3.03509 0.00008 -0.00096 -0.00732 -0.00826 3.02683 D37 -0.96720 0.00014 -0.00084 -0.00719 -0.00803 -0.97523 D38 0.86309 0.00006 -0.00035 -0.00814 -0.00851 0.85458 D39 -3.00398 -0.00013 -0.00087 -0.01298 -0.01386 -3.01784 D40 -1.17369 -0.00021 -0.00038 -0.01393 -0.01434 -1.18803 D41 3.00351 -0.00029 0.01161 -0.06909 -0.05744 2.94607 D42 0.93191 -0.00044 0.00887 -0.06891 -0.06008 0.87183 D43 -1.17872 -0.00021 0.00918 -0.06396 -0.05477 -1.23349 D44 -1.17112 -0.00000 0.01301 -0.06659 -0.05355 -1.22467 D45 3.04046 -0.00015 0.01027 -0.06641 -0.05618 2.98427 D46 0.92982 0.00008 0.01059 -0.06146 -0.05087 0.87895 D47 0.97642 0.00004 0.01359 -0.06816 -0.05453 0.92188 D48 -1.09519 -0.00011 0.01086 -0.06798 -0.05717 -1.15236 D49 3.07736 0.00012 0.01117 -0.06303 -0.05186 3.02551 D50 3.10098 -0.00006 -0.01532 -0.03993 -0.05524 3.04574 D51 1.25082 -0.00058 -0.01595 -0.04094 -0.05688 1.19393 D52 0.95130 0.00019 -0.01511 -0.04136 -0.05647 0.89483 D53 -0.89886 -0.00033 -0.01575 -0.04236 -0.05811 -0.95698 D54 -1.09024 0.00005 -0.01604 -0.03881 -0.05486 -1.14510 D55 -2.94040 -0.00047 -0.01667 -0.03982 -0.05651 -2.99691 D56 3.13882 -0.00014 -0.00266 0.00194 -0.00071 3.13811 D57 0.00300 -0.00010 -0.00125 -0.00063 -0.00190 0.00111 D58 0.00273 0.00011 0.00173 -0.01173 -0.01006 -0.00732 D59 -3.13308 0.00015 0.00313 -0.01430 -0.01124 3.13886 D60 -0.01058 -0.00002 0.00101 0.00188 0.00297 -0.00762 D61 3.13798 0.00001 0.00090 -0.00239 -0.00153 3.13645 D62 3.12665 -0.00021 -0.00248 0.01271 0.01036 3.13701 D63 -0.00798 -0.00019 -0.00259 0.00844 0.00587 -0.00211 D64 3.12254 0.00018 0.00210 0.00667 0.00879 3.13134 D65 -0.01374 0.00042 0.00633 -0.00652 -0.00021 -0.01395 D66 3.12652 0.00016 -0.00311 0.01480 0.01168 3.13821 D67 0.02939 -0.00014 0.00074 -0.00649 -0.00576 0.02363 D68 -0.02085 0.00012 -0.00451 0.01737 0.01287 -0.00798 D69 -3.11799 -0.00018 -0.00066 -0.00392 -0.00457 -3.12256 D70 0.00925 -0.00015 -0.00251 -0.00049 -0.00302 0.00622 D71 -3.12679 -0.00011 -0.00116 -0.00297 -0.00417 -3.13095 D72 0.00467 0.00035 0.00285 -0.00172 0.00105 0.00573 D73 3.13764 0.00031 0.00306 0.00356 0.00662 -3.13893 D74 0.02518 -0.00011 -0.00202 -0.00675 -0.00876 0.01641 D75 3.02727 -0.00010 0.00744 0.00362 0.01147 3.03875 D76 -3.10921 -0.00008 -0.00223 -0.01115 -0.01342 -3.12262 D77 -0.10711 -0.00006 0.00723 -0.00079 0.00682 -0.10029 D78 -1.95860 -0.00018 -0.02095 0.01997 -0.00099 -1.95959 D79 2.28091 -0.00005 -0.02590 0.01804 -0.00788 2.27302 D80 0.13094 0.00001 -0.02590 0.02616 0.00031 0.13125 D81 0.11409 0.00012 -0.01846 0.02019 0.00174 0.11583 D82 -1.92958 0.00025 -0.02340 0.01827 -0.00516 -1.93474 D83 2.20363 0.00031 -0.02340 0.02639 0.00304 2.20667 D84 2.18523 -0.00008 -0.01979 0.02109 0.00131 2.18654 D85 0.14155 0.00005 -0.02473 0.01917 -0.00558 0.13597 D86 -2.00842 0.00011 -0.02473 0.02728 0.00261 -2.00580 D87 2.50385 -0.00059 0.01874 -0.03980 -0.02110 2.48275 D88 0.36472 -0.00020 0.01495 -0.03276 -0.01787 0.34685 D89 -1.66523 -0.00054 0.01815 -0.04317 -0.02507 -1.69030 D90 -0.50173 -0.00020 0.01488 -0.00142 0.01353 -0.48820 D91 -2.64106 0.00018 0.01143 0.01306 0.02454 -2.61652 D92 1.48118 -0.00035 0.01092 0.01286 0.02380 1.50498 D93 1.50352 0.00063 0.01726 -0.00015 0.01712 1.52065 D94 -0.63581 0.00101 0.01380 0.01432 0.02814 -0.60767 D95 -2.79675 0.00048 0.01329 0.01412 0.02739 -2.76936 D96 -2.60134 -0.00016 0.01726 -0.00309 0.01421 -2.58713 D97 1.54251 0.00022 0.01380 0.01138 0.02523 1.56774 D98 -0.61843 -0.00031 0.01329 0.01118 0.02448 -0.59395 D99 2.52049 0.00042 0.08993 0.02880 0.11881 2.63930 D100 0.56964 0.00067 0.08821 0.02486 0.11288 0.68252 D101 -1.60635 0.00083 0.08990 0.02250 0.11249 -1.49386 D102 2.78965 -0.00056 -0.00752 -0.01240 -0.01990 2.76976 D103 0.73773 0.00003 -0.00667 -0.01728 -0.02391 0.71383 D104 -1.30329 0.00001 -0.00850 -0.01933 -0.02777 -1.33106 D105 -1.44107 -0.00122 -0.00227 -0.02345 -0.02572 -1.46679 D106 2.79020 -0.00063 -0.00142 -0.02833 -0.02973 2.76047 D107 0.74918 -0.00065 -0.00325 -0.03038 -0.03359 0.71558 D108 0.77384 -0.00048 -0.00295 -0.02181 -0.02480 0.74904 D109 -1.27808 0.00010 -0.00211 -0.02669 -0.02881 -1.30689 D110 2.96408 0.00009 -0.00394 -0.02874 -0.03268 2.93141 D111 -3.10735 -0.00011 -0.01206 -0.01340 -0.02543 -3.13278 D112 1.20394 -0.00042 -0.01759 -0.00450 -0.02206 1.18188 D113 -0.96928 -0.00039 -0.01449 -0.01093 -0.02547 -0.99475 D114 -2.67064 0.00054 0.03407 0.02714 0.06123 -2.60940 D115 0.63901 0.00033 0.02262 0.01451 0.03719 0.67620 D116 -0.66813 0.00013 0.03385 0.03842 0.07221 -0.59592 D117 2.64152 -0.00008 0.02241 0.02579 0.04817 2.68969 D118 1.42368 0.00040 0.03415 0.04036 0.07450 1.49818 D119 -1.54986 0.00019 0.02271 0.02773 0.05046 -1.49940 D120 -0.69611 0.00042 -0.00505 0.03082 0.02572 -0.67038 D121 -2.83159 -0.00039 -0.00449 0.02411 0.01958 -2.81201 D122 1.35191 -0.00042 -0.00347 0.02314 0.01965 1.37156 D123 3.05153 -0.00029 0.00712 -0.01181 -0.00469 3.04684 D124 -0.09426 0.00015 0.00840 -0.00486 0.00353 -0.09073 D125 0.88227 -0.00030 0.00755 -0.01413 -0.00659 0.87569 D126 -2.26352 0.00014 0.00883 -0.00719 0.00164 -2.26188 D127 -1.17732 -0.00031 0.00695 -0.01193 -0.00498 -1.18230 D128 1.96007 0.00013 0.00823 -0.00498 0.00325 1.96331 D129 2.91280 -0.00007 0.00090 -0.02142 -0.02052 2.89228 D130 -1.32889 0.00002 0.00185 -0.02020 -0.01835 -1.34724 D131 -1.21034 -0.00008 -0.00052 -0.01804 -0.01856 -1.22890 D132 0.83116 0.00000 0.00043 -0.01682 -0.01639 0.81477 D133 0.84505 -0.00009 0.00008 -0.02073 -0.02064 0.82441 D134 2.88655 -0.00001 0.00103 -0.01951 -0.01848 2.86807 D135 3.13652 0.00015 0.00048 0.00330 0.00378 3.14030 D136 -0.00091 -0.00029 -0.00079 -0.00359 -0.00437 -0.00527 Item Value Threshold Converged? Maximum Force 0.002128 0.002500 YES RMS Force 0.000430 0.001667 YES Maximum Displacement 0.443581 0.010000 NO RMS Displacement 0.118606 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.624119 0.000000 3 C 6.544658 4.372831 0.000000 4 C 3.354709 10.522498 6.679493 0.000000 5 C 2.865144 9.416380 5.932942 1.529698 0.000000 6 C 2.837471 7.425470 4.996434 4.279791 2.886530 7 C 8.258727 2.672757 2.124116 8.765472 7.933996 8 C 9.529893 2.310176 3.523377 10.166637 9.335136 9 C 7.738546 2.227622 2.212689 8.363989 7.338756 10 C 4.228805 6.501198 4.249595 4.808302 3.359766 11 C 5.403250 5.864128 4.794382 6.316040 4.828150 12 C 6.156740 4.327641 3.811463 7.107563 5.731490 13 C 5.974013 4.410613 2.540154 6.337632 5.126214 14 C 4.813676 11.363101 7.514163 1.541544 2.506624 15 C 5.674211 12.611945 8.570357 2.509173 3.858480 16 N 10.316665 3.531887 4.287182 10.867841 10.179444 17 N 5.592907 10.663487 6.854006 2.465083 2.896940 18 N 10.133070 1.333352 4.440593 10.953609 9.982293 19 N 8.474728 1.343172 3.532131 9.304070 8.146712 20 N 7.585183 4.035549 1.307070 7.812380 7.163635 21 N 6.574396 3.574352 1.391947 6.992994 5.977280 22 O 6.367782 6.418484 5.573938 6.760315 5.274456 23 O 7.498526 3.928188 4.637168 8.332286 6.931277 24 O 6.945608 13.402984 9.393539 3.704047 4.880628 25 O 5.514436 12.970350 8.840575 2.779347 4.289075 26 O 4.615348 5.652927 2.831846 4.974032 3.770043 27 S 1.824809 8.307411 4.983212 2.796563 1.841079 28 H 1.092307 9.284005 6.492008 4.368709 3.819693 29 H 1.092536 10.166827 7.300064 3.593913 2.979035 30 H 1.091730 10.349448 6.969844 3.041160 3.085888 31 H 10.342543 1.086610 5.406078 11.355426 10.176802 32 H 5.902095 5.433695 1.080296 5.719206 5.110585 33 H 3.603463 10.203305 6.142331 1.097387 2.175219 34 H 3.049476 11.249674 7.472466 1.092822 2.187725 35 H 2.970574 9.909478 6.742208 2.199566 1.095415 36 H 3.801205 8.884540 5.407050 2.153457 1.095062 37 H 2.900618 8.285206 6.057815 4.400007 2.985871 38 H 2.981773 7.024889 4.943790 5.078129 3.811991 39 H 4.570861 7.209967 4.795711 4.453513 3.001634 40 H 5.272677 6.343362 5.580444 6.690509 5.188897 41 H 5.940802 4.150264 3.835542 7.349704 6.023685 42 H 6.633399 4.758424 3.038614 6.518461 5.328410 43 H 5.005384 11.805255 8.180806 2.167188 2.726084 44 H 11.234824 3.832126 5.274857 11.868070 11.160248 45 H 10.087649 4.355812 4.109516 10.488893 9.929579 46 H 6.477753 11.308423 7.625562 3.345260 3.731191 47 H 5.941457 10.571076 6.571300 2.816270 3.438274 48 H 7.215518 5.943594 5.780023 7.695143 6.218793 49 H 8.036905 2.950398 4.373000 8.892436 7.557213 50 H 7.533855 14.196207 10.098720 4.393326 5.689700 6 7 8 9 10 6 C 0.000000 7 C 6.530292 0.000000 8 C 7.805657 1.414569 0.000000 9 C 5.656052 1.394730 2.384476 0.000000 10 C 1.525374 5.729161 7.018342 4.721030 0.000000 11 C 2.569818 5.765291 6.879381 4.520841 1.552479 12 C 3.476503 4.374688 5.396313 3.065204 2.423814 13 C 3.539947 3.619414 4.870988 2.533761 2.309950 14 C 5.385061 9.621906 11.032262 9.202156 5.629298 15 C 6.729388 10.694469 12.086771 10.412859 7.077955 16 N 8.838963 2.419830 1.344204 3.642301 8.131365 17 N 5.497782 8.929395 10.325292 8.520375 5.340181 18 N 8.174108 2.378001 1.349864 2.677712 7.324362 19 N 6.162858 2.442655 2.817987 1.344444 5.175673 20 N 6.187136 1.383668 2.561337 2.294394 5.500063 21 N 4.517366 2.207376 3.529895 1.385530 3.556104 22 O 3.585010 6.512015 7.590282 5.222610 2.391195 23 O 4.750368 4.718114 5.489757 3.323536 3.603337 24 O 7.761240 11.505000 12.890554 11.218504 7.941016 25 O 7.029224 10.949489 12.319381 10.759459 7.567073 26 O 2.389030 4.463817 5.816198 3.633502 1.432146 27 S 1.848058 6.837677 8.184310 6.288473 2.791068 28 H 3.036249 8.014076 9.201184 7.525672 4.481115 29 H 2.960613 8.995500 10.272066 8.345191 4.382447 30 H 3.799154 8.768708 10.048814 8.385166 5.077250 31 H 8.038102 3.759153 3.273280 3.214366 7.104721 32 H 4.638878 3.179023 4.555424 3.238840 4.016061 33 H 4.574447 8.241266 9.622451 8.003143 5.029024 34 H 4.643284 9.520540 10.903741 9.122127 5.444699 35 H 2.927430 8.658776 10.042770 7.932503 3.528196 36 H 3.071144 7.416081 8.825772 6.796115 3.009517 37 H 1.094424 7.563167 8.819592 6.617411 2.183821 38 H 1.094111 6.244660 7.429146 5.399740 2.172431 39 H 2.171130 6.393818 7.711021 5.405136 1.097146 40 H 2.599932 6.437006 7.475527 5.197055 2.214948 41 H 3.506233 4.207922 5.146326 3.009808 2.884707 42 H 4.152812 4.080956 5.281880 3.033201 2.714625 43 H 5.476192 10.251718 11.666082 9.704982 5.752654 44 H 9.728573 3.324097 2.037315 4.421787 9.016430 45 H 8.827846 2.641075 2.051365 4.010505 8.188708 46 H 6.272855 9.657343 11.038210 9.212303 6.013836 47 H 5.934997 8.649972 10.022552 8.394779 5.734178 48 H 4.393018 6.409492 7.354340 5.057814 3.183746 49 H 5.396985 4.040945 4.647373 2.676435 4.286190 50 H 8.573683 12.210150 13.582324 11.994476 8.820086 11 12 13 14 15 11 C 0.000000 12 C 1.544664 0.000000 13 C 2.385836 1.545531 0.000000 14 C 7.073979 7.932694 7.085249 0.000000 15 C 8.555858 9.355169 8.439675 1.536754 0.000000 16 N 8.121548 6.670806 6.033716 11.733941 12.672840 17 N 6.727993 7.454385 6.450315 1.463786 2.530045 18 N 6.894392 5.352847 5.168581 11.816141 12.965413 19 N 4.558162 3.021943 3.099569 10.125165 11.416770 20 N 5.907106 4.740183 3.645345 8.659283 9.620321 21 N 3.707889 2.526666 1.446016 7.817775 9.040032 22 O 1.406172 2.434440 3.055126 7.238120 8.766566 23 O 2.392776 1.394676 2.486695 9.031689 10.488199 24 O 9.364221 10.182001 9.220393 2.376793 1.347540 25 O 9.081903 9.821957 8.919091 2.441239 1.209931 26 O 2.409534 2.343026 1.432418 5.845949 7.183755 27 S 4.208156 4.844126 4.374829 4.157406 5.298825 28 H 5.470762 6.059879 6.019345 5.859304 6.695561 29 H 5.430507 6.411149 6.393833 4.873578 5.791505 30 H 6.360841 7.053351 6.702592 4.517547 5.110077 31 H 6.263074 4.780763 5.128830 12.184376 13.480413 32 H 4.890156 4.216959 2.826234 6.535962 7.534004 33 H 6.579119 7.148846 6.218427 2.157283 2.758674 34 H 6.905042 7.762653 7.124875 2.162625 2.667773 35 H 4.810203 5.948126 5.590840 2.887348 4.242181 36 H 4.468972 5.291625 4.524572 2.644796 4.111673 37 H 2.926168 4.144894 4.409250 5.396690 6.753650 38 H 2.777552 3.366249 3.662436 6.310766 7.576366 39 H 2.150999 3.184235 2.879308 5.006382 6.513581 40 H 1.101187 2.199594 3.320766 7.550482 9.011607 41 H 2.184566 1.100316 2.158037 8.344840 9.708777 42 H 2.740071 2.175153 1.098355 7.037532 8.417182 43 H 7.087994 8.120371 7.434492 1.098582 2.125374 44 H 8.905686 7.415419 6.893096 12.739430 13.681968 45 H 8.367269 6.996742 6.186727 11.345691 12.189764 46 H 7.302551 8.083977 7.105483 2.050491 2.832725 47 H 7.158276 7.700015 6.544684 2.056595 2.669340 48 H 1.924151 2.419473 3.260687 8.168310 9.693374 49 H 3.246523 1.922014 2.698784 9.629654 11.043536 50 H 10.268252 11.058023 10.070581 3.224628 1.888797 16 17 18 19 20 16 N 0.000000 17 N 11.028080 0.000000 18 N 2.318407 11.103366 0.000000 19 N 4.161189 9.445511 2.407578 0.000000 20 N 3.075308 7.988070 3.720398 3.589142 0.000000 21 N 4.626877 7.159761 4.041571 2.461124 2.259934 22 O 8.858771 6.734021 7.522214 5.131831 6.695786 23 O 6.825995 8.435729 5.142556 2.751586 5.379057 24 O 13.469494 2.852735 13.764070 12.206271 10.435503 25 O 12.831936 3.540164 13.252888 11.813592 9.819425 26 O 6.851229 5.392792 6.294719 4.377132 4.101069 27 S 9.016433 4.482271 8.821603 7.104602 6.132493 28 H 9.968089 6.564352 9.763488 8.211015 7.426990 29 H 11.137295 5.741932 10.784414 8.970164 8.404830 30 H 10.732786 5.458255 10.759659 9.228628 7.956118 31 H 4.373180 11.487991 2.055615 2.063743 5.121116 32 H 5.200253 5.903101 5.517261 4.518234 2.125631 33 H 10.217574 2.721237 10.509450 9.051896 7.179725 34 H 11.590952 3.402315 11.682992 10.039299 8.575076 35 H 10.964131 3.437084 10.584195 8.606223 8.002567 36 H 9.693068 2.435740 9.461915 7.605072 6.668384 37 H 9.887023 5.660233 9.113901 7.009032 7.262778 38 H 8.450613 6.469139 7.748533 5.843967 6.006641 39 H 8.808645 4.599157 8.039996 5.870286 6.087534 40 H 8.719952 7.389177 7.407357 5.111405 6.636318 41 H 6.382698 8.003812 5.099943 2.970520 4.621756 42 H 6.429795 6.217257 5.539666 3.487441 4.105398 43 H 12.450568 2.068532 12.360635 10.524344 9.383703 44 H 1.009186 12.025803 2.505008 4.712089 4.081064 45 H 1.008309 10.657208 3.239819 4.779535 2.809388 46 H 11.755188 1.017735 11.781255 10.086059 8.754818 47 H 10.620118 1.019815 10.893901 9.416718 7.608825 48 H 8.661596 7.595698 7.127034 4.733322 6.785744 49 H 5.990982 8.986784 4.192685 1.845885 4.897065 50 H 14.098317 3.766344 14.503980 13.022812 11.088564 21 22 23 24 25 21 N 0.000000 22 O 4.462865 0.000000 23 O 3.251807 2.622947 0.000000 24 O 9.853451 9.403291 11.222948 0.000000 25 O 9.407231 9.451659 11.035679 2.260754 0.000000 26 O 2.328604 3.284231 3.598007 8.060300 7.600199 27 S 5.017918 5.110113 6.192348 6.459691 5.421799 28 H 6.488438 6.596106 7.403199 7.984896 6.465329 29 H 7.177433 6.259667 7.678012 6.993163 5.729850 30 H 7.191838 7.284428 8.415686 6.433387 4.755542 31 H 4.492791 6.716590 4.115809 14.261136 13.869273 32 H 2.154445 5.649704 5.206059 8.365431 7.787807 33 H 6.656674 7.131358 8.407507 3.963454 2.798091 34 H 7.774768 7.427514 9.026723 3.955672 2.578852 35 H 6.606266 5.137433 7.077310 5.178239 4.726277 36 H 5.420513 4.737436 6.396977 4.932916 4.743728 37 H 5.510397 3.688821 5.274670 7.747667 7.092895 38 H 4.425794 4.039535 4.665219 8.675167 7.754926 39 H 4.190937 2.331076 4.138918 7.247466 7.149525 40 H 4.502358 2.076883 2.920876 9.886099 9.466372 41 H 2.659022 3.349843 2.080941 10.639304 10.052220 42 H 2.097432 2.878971 2.645405 9.055396 9.024910 43 H 8.324216 7.127351 9.160257 2.663505 3.056653 44 H 5.519509 9.620136 7.448213 14.475124 13.836496 45 H 4.745044 9.139858 7.311967 12.982472 12.296633 46 H 7.875210 7.129487 8.963171 2.674387 3.988031 47 H 7.061458 7.247877 8.697986 2.968709 3.512653 48 H 4.541368 0.978319 2.066063 10.306420 10.384205 49 H 3.000927 3.580577 0.993626 11.791112 11.550466 50 H 10.637323 10.350739 12.126767 0.976735 2.324049 26 27 28 29 30 26 O 0.000000 27 S 2.955199 0.000000 28 H 4.768367 2.393303 0.000000 29 H 5.071577 2.436310 1.799226 0.000000 30 H 5.304006 2.390355 1.781417 1.797985 0.000000 31 H 6.414925 9.079771 9.975467 10.814809 11.127130 32 H 2.605783 4.292150 5.977390 6.688024 6.217999 33 H 4.880658 2.884241 4.471527 4.127939 3.161178 34 H 5.717318 3.132549 4.085144 3.184265 2.509855 35 H 4.300631 2.412039 3.951068 2.672412 3.339955 36 H 3.294931 2.380389 4.650369 3.959588 4.084854 37 H 3.352912 2.422464 3.223177 2.605821 3.903375 38 H 2.703568 2.372141 2.770017 3.238644 3.990981 39 H 2.084025 3.086782 5.045763 4.594308 5.322476 40 H 3.211631 4.422018 5.216113 5.180228 6.311722 41 H 2.689112 4.829320 5.654178 6.273711 6.849839 42 H 2.079367 4.940638 6.817423 6.976236 7.323718 43 H 6.218415 4.513315 6.087968 4.820678 4.823800 44 H 7.774470 9.969971 10.843700 12.047469 11.668025 45 H 6.837000 8.797002 9.773118 10.965170 10.408078 46 H 6.149370 5.406011 7.475642 6.522838 6.358059 47 H 5.531774 4.759689 6.848304 6.255436 5.710723 48 H 3.848494 5.957062 7.358498 7.136793 8.152281 49 H 3.982071 6.703093 7.868426 8.320263 8.914480 50 H 8.891317 7.176132 8.550310 7.612105 6.912859 31 32 33 34 35 31 H 0.000000 32 H 6.450911 0.000000 33 H 11.100141 5.123921 0.000000 34 H 12.067560 6.533241 1.760409 0.000000 35 H 10.589216 6.005714 3.096163 2.505578 0.000000 36 H 9.648412 4.598302 2.565433 3.073495 1.790159 37 H 8.817344 5.687347 4.927455 4.620152 2.614973 38 H 7.610611 4.740240 5.247045 5.336380 3.899616 39 H 7.804191 4.434553 4.806391 5.183956 3.081120 40 H 6.644071 5.691147 7.028321 7.128746 5.012642 41 H 4.614969 4.311053 7.327550 7.902851 6.266365 42 H 5.418515 3.244429 6.448715 7.400381 5.765864 43 H 12.563087 7.261921 3.063523 2.512168 2.670562 44 H 4.481094 6.204567 11.221545 12.582633 11.926331 45 H 5.273205 4.880043 9.762945 11.204042 10.781508 46 H 12.101093 6.711414 3.692783 4.174512 4.077581 47 H 11.452854 5.572316 2.663498 3.767375 4.178279 48 H 6.113389 6.022435 8.016841 8.378293 6.112026 49 H 3.137034 5.114870 8.858909 9.607725 7.806099 50 H 15.079057 9.048943 4.543079 4.496737 6.004344 36 37 38 39 40 36 H 0.000000 37 H 3.319077 0.000000 38 H 4.066746 1.790183 0.000000 39 H 2.428967 2.478456 3.081096 0.000000 40 H 5.039077 2.701943 2.554457 2.879826 0.000000 41 H 5.748835 4.241010 3.054829 3.850681 2.403156 42 H 4.544488 4.894963 4.488011 2.879611 3.808336 43 H 2.927985 5.272815 6.458195 5.034335 7.482637 44 H 10.674845 10.762224 9.297030 9.710440 9.464234 45 H 9.465041 9.903417 8.480742 8.832378 8.999877 46 H 3.224666 6.342278 7.288817 5.157797 7.983157 47 H 2.959654 6.252870 6.825807 5.099536 7.881288 48 H 5.651024 4.548284 4.691239 3.244635 2.471529 49 H 7.007329 6.035061 5.205122 4.886218 3.758382 50 H 5.813642 8.570227 9.446756 8.167296 10.773405 41 42 43 44 45 41 H 0.000000 42 H 3.060788 0.000000 43 H 8.578469 7.347023 0.000000 44 H 7.098624 7.271468 13.448162 0.000000 45 H 6.718174 6.588966 12.125893 1.747437 0.000000 46 H 8.719030 6.746036 2.280028 12.742739 11.401765 47 H 8.209796 6.324954 2.920104 11.619212 10.175258 48 H 3.354921 3.024692 8.076827 9.352225 9.041610 49 H 2.291566 2.918197 9.845335 6.554344 6.552964 50 H 11.476203 9.935075 3.533590 15.102630 13.562502 46 47 48 49 50 46 H 0.000000 47 H 1.629836 0.000000 48 H 7.966680 8.064383 0.000000 49 H 9.544641 9.152129 3.021370 0.000000 50 H 3.609272 3.739223 11.256528 12.673035 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.013897 1.056110 3.079511 2 6 0 -5.963433 0.094306 -0.253076 3 6 0 -2.007481 -1.756395 -0.036276 4 6 0 4.520019 -0.437098 0.480280 5 6 0 3.423714 0.610565 0.279048 6 6 0 1.064891 1.973807 1.232770 7 6 0 -4.127117 -1.817698 0.087236 8 6 0 -5.502873 -2.120178 0.216876 9 6 0 -3.814814 -0.492474 -0.215284 10 6 0 0.305314 1.808455 -0.079658 11 6 0 -0.801826 2.877255 -0.284831 12 6 0 -2.103582 2.050513 -0.195855 13 6 0 -1.611368 0.668298 -0.681521 14 6 0 5.368453 -0.543414 -0.802379 15 6 0 6.543498 -1.501899 -0.553005 16 7 0 -5.948517 -3.355872 0.502087 17 7 0 4.519094 -0.891805 -1.942502 18 7 0 -6.402898 -1.129465 0.042023 19 7 0 -4.693973 0.507717 -0.400292 20 7 0 -2.984951 -2.589644 0.205961 21 7 0 -2.431396 -0.453350 -0.280993 22 8 0 -0.636555 3.424137 -1.569715 23 8 0 -3.076430 2.653309 -0.992928 24 8 0 7.239659 -1.711352 -1.687621 25 8 0 6.812453 -2.008238 0.512461 26 8 0 -0.330387 0.525334 -0.056646 27 16 0 2.128240 0.503410 1.582827 28 1 0 2.281346 1.136681 3.885743 29 1 0 3.507706 2.014921 2.904953 30 1 0 3.743794 0.284142 3.330884 31 1 0 -6.728347 0.854381 -0.386924 32 1 0 -0.955981 -2.004158 -0.036505 33 1 0 4.082450 -1.421212 0.690785 34 1 0 5.171747 -0.190867 1.322230 35 1 0 3.811145 1.635175 0.277120 36 1 0 2.905880 0.411481 -0.665078 37 1 0 1.704899 2.861550 1.224653 38 1 0 0.375615 2.022325 2.081077 39 1 0 0.988915 1.878555 -0.934938 40 1 0 -0.769611 3.659564 0.489487 41 1 0 -2.420658 1.951652 0.853137 42 1 0 -1.493016 0.683066 -1.773381 43 1 0 5.811602 0.436962 -1.024556 44 1 0 -6.941602 -3.514622 0.585978 45 1 0 -5.301672 -4.114171 0.654608 46 1 0 5.020039 -0.733268 -2.814113 47 1 0 4.285457 -1.884329 -1.924274 48 1 0 -1.526249 3.706250 -1.862911 49 1 0 -3.892391 2.094377 -0.897552 50 1 0 7.971889 -2.322507 -1.477048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2949864 0.0692401 0.0626098 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2704.6140267769 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02342939 A.U. after 13 cycles Convg = 0.4125D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001572975 RMS 0.000291934 Step number 17 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.02D-01 RLast= 3.66D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00187 0.00231 0.00248 0.00309 0.00327 Eigenvalues --- 0.00352 0.00433 0.00634 0.00683 0.00839 Eigenvalues --- 0.01291 0.01407 0.01790 0.01872 0.02104 Eigenvalues --- 0.02182 0.02222 0.02304 0.02338 0.02355 Eigenvalues --- 0.02380 0.02563 0.02815 0.02870 0.03013 Eigenvalues --- 0.03422 0.03523 0.03850 0.03972 0.04022 Eigenvalues --- 0.04128 0.04236 0.04340 0.04356 0.04455 Eigenvalues --- 0.04678 0.04837 0.05078 0.05144 0.05248 Eigenvalues --- 0.05399 0.05472 0.05580 0.06080 0.06177 Eigenvalues --- 0.06407 0.06572 0.07018 0.07269 0.07713 Eigenvalues --- 0.07733 0.07779 0.09102 0.09248 0.09275 Eigenvalues --- 0.11500 0.11839 0.12646 0.12741 0.13494 Eigenvalues --- 0.13569 0.14076 0.15373 0.15748 0.15941 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16048 0.16070 0.16273 0.16852 0.17487 Eigenvalues --- 0.17715 0.17824 0.19348 0.19887 0.21070 Eigenvalues --- 0.22005 0.22433 0.23073 0.23619 0.23847 Eigenvalues --- 0.24365 0.24876 0.24999 0.25002 0.25136 Eigenvalues --- 0.25782 0.25881 0.25990 0.26729 0.27052 Eigenvalues --- 0.27464 0.28060 0.28269 0.28894 0.28958 Eigenvalues --- 0.33886 0.34275 0.34308 0.34337 0.34363 Eigenvalues --- 0.34420 0.34485 0.34639 0.34642 0.34698 Eigenvalues --- 0.34825 0.34862 0.34868 0.34915 0.35173 Eigenvalues --- 0.36398 0.37390 0.38732 0.38880 0.39882 Eigenvalues --- 0.41387 0.41938 0.43155 0.43982 0.44018 Eigenvalues --- 0.44088 0.44559 0.46959 0.50030 0.50831 Eigenvalues --- 0.50936 0.51542 0.51920 0.52933 0.53686 Eigenvalues --- 0.55130 0.55733 0.61236 0.62975 0.64688 Eigenvalues --- 0.72086 0.72994 0.85212 0.978121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.75906 0.31099 -0.09748 -0.02614 0.04013 DIIS coeff's: -0.07040 0.08383 Cosine: 0.522 > 0.500 Length: 1.410 GDIIS step was calculated using 7 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04592245 RMS(Int)= 0.00025130 Iteration 2 RMS(Cart)= 0.00111532 RMS(Int)= 0.00004190 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00004190 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44839 -0.00014 0.00013 0.00052 0.00065 3.44904 R2 2.06416 0.00007 0.00001 -0.00016 -0.00015 2.06401 R3 2.06459 -0.00003 0.00006 -0.00029 -0.00023 2.06437 R4 2.06307 0.00000 0.00008 -0.00023 -0.00015 2.06292 R5 2.51967 -0.00003 -0.00001 0.00001 0.00001 2.51968 R6 2.53823 -0.00020 0.00015 -0.00038 -0.00023 2.53799 R7 2.05340 0.00027 0.00004 -0.00034 -0.00030 2.05309 R8 2.47000 -0.00007 0.00030 -0.00031 -0.00001 2.46999 R9 2.63040 -0.00032 -0.00009 -0.00036 -0.00047 2.62992 R10 2.04146 0.00013 0.00002 -0.00049 -0.00046 2.04100 R11 2.89071 -0.00005 0.00006 -0.00023 -0.00017 2.89054 R12 2.91310 0.00012 0.00014 0.00127 0.00142 2.91451 R13 2.07376 -0.00018 0.00010 -0.00030 -0.00020 2.07356 R14 2.06513 0.00008 -0.00004 0.00007 0.00003 2.06516 R15 3.47914 -0.00064 -0.00015 0.00152 0.00137 3.48050 R16 2.07003 -0.00005 0.00009 -0.00070 -0.00061 2.06942 R17 2.06937 -0.00014 0.00011 -0.00020 -0.00009 2.06928 R18 2.88254 0.00034 0.00028 0.00064 0.00092 2.88346 R19 3.49232 -0.00027 0.00075 -0.00022 0.00053 3.49286 R20 2.06816 -0.00007 -0.00013 0.00036 0.00022 2.06839 R21 2.06757 0.00029 -0.00005 0.00038 0.00033 2.06790 R22 2.67315 -0.00007 0.00009 -0.00022 -0.00013 2.67301 R23 2.63566 0.00026 -0.00019 0.00055 0.00036 2.63602 R24 2.61475 -0.00016 0.00003 -0.00025 -0.00019 2.61457 R25 2.54018 0.00039 -0.00006 0.00001 -0.00006 2.54012 R26 2.55087 -0.00031 0.00020 -0.00038 -0.00018 2.55069 R27 2.54063 0.00014 0.00006 -0.00012 -0.00006 2.54057 R28 2.61827 -0.00046 -0.00034 -0.00052 -0.00089 2.61738 R29 2.93376 -0.00080 0.00094 -0.00331 -0.00242 2.93134 R30 2.70636 0.00049 0.00031 0.00045 0.00069 2.70705 R31 2.07331 -0.00018 0.00013 -0.00130 -0.00117 2.07213 R32 2.91899 0.00002 0.00128 -0.00364 -0.00231 2.91668 R33 2.65728 -0.00068 -0.00028 -0.00007 -0.00034 2.65694 R34 2.08094 -0.00002 -0.00023 0.00025 0.00002 2.08096 R35 2.92063 -0.00077 0.00086 -0.00374 -0.00282 2.91781 R36 2.63556 -0.00129 -0.00005 0.00063 0.00057 2.63613 R37 2.07930 0.00028 0.00003 -0.00004 -0.00001 2.07929 R38 2.73257 0.00109 -0.00007 0.00154 0.00147 2.73404 R39 2.70688 -0.00023 -0.00078 0.00067 -0.00010 2.70678 R40 2.07559 0.00009 -0.00008 0.00057 0.00048 2.07607 R41 2.90404 -0.00022 0.00012 -0.00038 -0.00026 2.90378 R42 2.76615 0.00015 0.00005 -0.00067 -0.00063 2.76553 R43 2.07602 0.00005 0.00001 -0.00011 -0.00010 2.07592 R44 2.54648 -0.00009 0.00029 0.00030 0.00059 2.54707 R45 2.28644 -0.00005 0.00007 -0.00061 -0.00054 2.28589 R46 1.90709 0.00035 0.00002 -0.00021 -0.00020 1.90689 R47 1.90543 0.00033 0.00001 -0.00026 -0.00025 1.90518 R48 1.92324 -0.00000 -0.00001 -0.00027 -0.00029 1.92295 R49 1.92717 -0.00001 0.00002 -0.00047 -0.00045 1.92672 R50 1.84875 -0.00157 -0.00035 -0.00078 -0.00113 1.84763 R51 1.87768 0.00032 -0.00018 0.00079 0.00062 1.87830 R52 1.84576 0.00014 0.00006 -0.00059 -0.00052 1.84524 A1 1.87783 -0.00017 -0.00035 0.00105 0.00070 1.87852 A2 1.93278 0.00015 0.00044 -0.00094 -0.00050 1.93228 A3 1.87461 0.00045 -0.00053 0.00133 0.00080 1.87541 A4 1.93512 -0.00012 0.00023 -0.00076 -0.00054 1.93458 A5 1.90772 -0.00015 0.00013 -0.00032 -0.00019 1.90753 A6 1.93388 -0.00016 0.00005 -0.00025 -0.00020 1.93368 A7 2.23732 0.00057 -0.00045 0.00133 0.00085 2.23817 A8 2.02333 -0.00023 0.00009 -0.00029 -0.00023 2.02311 A9 2.02252 -0.00034 0.00032 -0.00094 -0.00065 2.02187 A10 1.98407 0.00018 -0.00006 0.00018 0.00010 1.98417 A11 2.19165 -0.00005 -0.00009 -0.00001 -0.00005 2.19160 A12 2.10725 -0.00013 0.00006 -0.00009 0.00002 2.10728 A13 1.90946 0.00014 0.00051 -0.00002 0.00049 1.90995 A14 1.93227 -0.00017 0.00056 -0.00070 -0.00014 1.93214 A15 1.95459 0.00005 -0.00053 0.00144 0.00090 1.95550 A16 1.89359 0.00010 -0.00027 -0.00044 -0.00070 1.89289 A17 1.90536 -0.00014 0.00007 -0.00109 -0.00103 1.90433 A18 1.86718 0.00002 -0.00036 0.00076 0.00040 1.86758 A19 1.95117 -0.00041 -0.00077 0.00038 -0.00039 1.95079 A20 1.96857 0.00014 0.00074 -0.00045 0.00029 1.96886 A21 1.90478 0.00024 0.00088 -0.00318 -0.00228 1.90250 A22 1.88027 0.00017 -0.00054 0.00110 0.00056 1.88083 A23 1.84131 0.00004 -0.00131 0.00089 -0.00043 1.84088 A24 1.91323 -0.00019 0.00085 0.00144 0.00230 1.91553 A25 1.94255 -0.00032 -0.00105 0.00217 0.00112 1.94366 A26 1.95277 -0.00028 0.00035 -0.00217 -0.00182 1.95094 A27 1.93713 0.00042 0.00098 0.00175 0.00274 1.93987 A28 1.88632 0.00036 -0.00069 0.00161 0.00092 1.88723 A29 1.82441 -0.00015 0.00041 -0.00304 -0.00264 1.82177 A30 1.91579 -0.00001 -0.00003 -0.00035 -0.00038 1.91541 A31 2.02732 -0.00009 -0.00031 0.00013 -0.00019 2.02712 A32 2.31265 0.00012 0.00040 0.00029 0.00068 2.31333 A33 1.94322 -0.00003 -0.00008 -0.00041 -0.00049 1.94273 A34 2.13939 0.00003 0.00006 0.00050 0.00056 2.13995 A35 2.07105 -0.00006 0.00005 -0.00049 -0.00044 2.07061 A36 2.07273 0.00003 -0.00011 -0.00001 -0.00012 2.07261 A37 2.20222 0.00030 0.00032 0.00061 0.00094 2.20316 A38 1.83453 -0.00003 0.00022 0.00014 0.00033 1.83486 A39 2.24643 -0.00027 -0.00054 -0.00075 -0.00127 2.24516 A40 1.97599 -0.00012 0.00157 -0.00508 -0.00345 1.97255 A41 1.88003 0.00032 -0.00089 0.00368 0.00284 1.88287 A42 1.93214 -0.00007 -0.00019 -0.00082 -0.00102 1.93112 A43 1.87799 -0.00039 0.00006 -0.00081 -0.00083 1.87716 A44 1.87269 0.00016 -0.00119 0.00475 0.00355 1.87624 A45 1.92446 0.00010 0.00066 -0.00182 -0.00115 1.92331 A46 1.79765 0.00011 -0.00069 -0.00098 -0.00159 1.79605 A47 1.88041 -0.00011 -0.00029 0.00001 -0.00029 1.88012 A48 1.95551 0.00011 -0.00079 0.00236 0.00161 1.95712 A49 1.93889 -0.00024 0.00079 -0.00164 -0.00086 1.93804 A50 1.94377 -0.00019 -0.00104 0.00181 0.00077 1.94454 A51 1.94205 0.00030 0.00182 -0.00155 0.00022 1.94227 A52 1.76417 0.00027 -0.00068 -0.00064 -0.00123 1.76295 A53 1.90033 -0.00006 0.00214 -0.00285 -0.00077 1.89956 A54 1.92395 -0.00020 -0.00119 0.00171 0.00051 1.92446 A55 2.01429 -0.00007 0.00141 -0.00456 -0.00311 2.01119 A56 1.88704 -0.00013 0.00029 0.00240 0.00263 1.88967 A57 1.96349 0.00018 -0.00194 0.00365 0.00172 1.96521 A58 2.01094 -0.00092 0.00033 -0.00562 -0.00531 2.00563 A59 1.81005 -0.00034 0.00003 0.00031 0.00033 1.81039 A60 1.91205 0.00013 0.00135 -0.00522 -0.00384 1.90821 A61 1.88482 0.00053 0.00025 -0.00056 -0.00034 1.88448 A62 1.92504 0.00047 -0.00072 0.00557 0.00484 1.92989 A63 1.91627 0.00012 -0.00133 0.00584 0.00453 1.92079 A64 1.90586 -0.00057 -0.00042 -0.00184 -0.00226 1.90360 A65 1.92318 0.00035 0.00036 0.00139 0.00175 1.92493 A66 1.90577 0.00004 0.00001 0.00005 0.00006 1.90583 A67 2.00603 0.00016 -0.00047 0.00119 0.00073 2.00675 A68 1.85561 0.00013 0.00016 -0.00113 -0.00097 1.85464 A69 1.86391 -0.00010 0.00038 0.00026 0.00065 1.86456 A70 1.93407 -0.00010 -0.00015 0.00034 0.00020 1.93427 A71 2.18203 -0.00014 0.00003 -0.00005 -0.00001 2.18202 A72 2.16708 0.00024 0.00012 -0.00031 -0.00019 2.16689 A73 2.08115 -0.00004 0.00003 -0.00030 -0.00031 2.08084 A74 2.10686 0.00002 -0.00006 0.00065 0.00055 2.10741 A75 2.09486 0.00002 -0.00001 0.00007 0.00002 2.09488 A76 1.92237 0.00024 0.00013 0.00066 0.00079 1.92316 A77 1.92906 0.00001 0.00021 0.00174 0.00196 1.93102 A78 1.85426 -0.00011 0.00009 -0.00017 -0.00008 1.85418 A79 2.07434 -0.00007 0.00027 -0.00012 0.00016 2.07449 A80 1.95409 -0.00065 0.00011 -0.00143 -0.00133 1.95276 A81 1.81909 -0.00017 -0.00011 0.00021 0.00010 1.81919 A82 1.84348 0.00005 -0.00005 -0.00004 -0.00001 1.84346 A83 2.21696 0.00083 0.00168 0.00241 0.00425 2.22121 A84 2.21589 -0.00088 -0.00191 -0.00204 -0.00371 2.21218 A85 1.85366 -0.00095 -0.00081 0.00293 0.00212 1.85578 A86 1.84921 -0.00057 0.00023 -0.00103 -0.00080 1.84841 A87 1.87866 -0.00043 0.00015 -0.00170 -0.00154 1.87712 A88 1.87604 0.00033 -0.00072 0.00641 0.00557 1.88161 A89 1.79434 0.00041 -0.00054 0.00214 0.00161 1.79594 A90 1.76566 -0.00023 0.00038 -0.00175 -0.00137 1.76429 A91 1.79715 -0.00020 0.00063 -0.00075 -0.00012 1.79703 D1 3.02587 -0.00017 0.00013 -0.00575 -0.00562 3.02025 D2 1.17184 -0.00001 -0.00051 -0.00502 -0.00553 1.16632 D3 0.90850 -0.00001 -0.00019 -0.00491 -0.00510 0.90341 D4 -0.94552 0.00015 -0.00083 -0.00418 -0.00501 -0.95053 D5 -1.20531 -0.00020 -0.00017 -0.00489 -0.00506 -1.21037 D6 -3.05934 -0.00003 -0.00081 -0.00416 -0.00497 -3.06431 D7 -0.00891 0.00012 -0.00309 0.00867 0.00559 -0.00332 D8 3.13811 -0.00019 0.00522 -0.01479 -0.00955 3.12855 D9 0.00287 -0.00016 0.00342 -0.01034 -0.00690 -0.00403 D10 3.13905 0.00014 -0.00488 0.01311 0.00824 -3.13590 D11 0.02544 -0.00023 0.00126 -0.00540 -0.00412 0.02133 D12 -3.13829 -0.00011 0.00076 -0.00107 -0.00019 -3.13847 D13 -0.02746 0.00003 -0.00077 0.00100 0.00023 -0.02724 D14 -3.04970 0.00015 -0.00270 -0.00170 -0.00412 -3.05382 D15 3.13508 -0.00009 -0.00032 -0.00309 -0.00349 3.13159 D16 0.11284 0.00002 -0.00225 -0.00579 -0.00784 0.10500 D17 2.89432 0.00005 -0.00629 0.00790 0.00161 2.89593 D18 -1.26678 0.00008 -0.00703 0.00929 0.00227 -1.26451 D19 0.86417 0.00010 -0.00478 0.00855 0.00377 0.86793 D20 0.80830 -0.00006 -0.00664 0.00889 0.00225 0.81055 D21 2.93039 -0.00003 -0.00738 0.01028 0.00290 2.93329 D22 -1.22185 -0.00001 -0.00514 0.00954 0.00440 -1.21745 D23 -1.27392 0.00000 -0.00621 0.00745 0.00124 -1.27268 D24 0.84816 0.00002 -0.00694 0.00884 0.00190 0.85006 D25 2.97911 0.00005 -0.00470 0.00810 0.00340 2.98250 D26 3.05309 -0.00007 -0.00313 0.00093 -0.00220 3.05089 D27 -1.01114 -0.00003 -0.00378 0.00213 -0.00165 -1.01279 D28 1.03088 0.00008 -0.00310 0.00328 0.00018 1.03106 D29 -1.12040 -0.00013 -0.00230 -0.00020 -0.00250 -1.12290 D30 1.09856 -0.00008 -0.00295 0.00100 -0.00195 1.09660 D31 3.14058 0.00002 -0.00227 0.00215 -0.00012 3.14046 D32 0.90859 -0.00013 -0.00284 -0.00013 -0.00297 0.90562 D33 3.12755 -0.00009 -0.00349 0.00107 -0.00242 3.12513 D34 -1.11361 0.00002 -0.00281 0.00222 -0.00059 -1.11421 D35 1.19702 0.00011 -0.00084 0.00529 0.00445 1.20147 D36 3.02683 -0.00008 -0.00040 0.00383 0.00343 3.03027 D37 -0.97523 0.00008 -0.00089 0.00483 0.00395 -0.97128 D38 0.85458 -0.00010 -0.00045 0.00338 0.00293 0.85751 D39 -3.01784 0.00020 -0.00096 0.00221 0.00125 -3.01660 D40 -1.18803 0.00001 -0.00052 0.00076 0.00023 -1.18780 D41 2.94607 -0.00015 0.00967 -0.02405 -0.01440 2.93167 D42 0.87183 0.00020 0.00923 -0.02244 -0.01318 0.85865 D43 -1.23349 -0.00008 0.00908 -0.02203 -0.01295 -1.24644 D44 -1.22467 -0.00011 0.00829 -0.02198 -0.01372 -1.23839 D45 2.98427 0.00024 0.00785 -0.02037 -0.01250 2.97178 D46 0.87895 -0.00004 0.00770 -0.01996 -0.01226 0.86669 D47 0.92188 -0.00003 0.00921 -0.02272 -0.01353 0.90836 D48 -1.15236 0.00032 0.00877 -0.02110 -0.01231 -1.16467 D49 3.02551 0.00004 0.00862 -0.02070 -0.01208 3.01343 D50 3.04574 -0.00018 -0.00032 -0.04966 -0.04998 2.99577 D51 1.19393 -0.00050 -0.00004 -0.05121 -0.05125 1.14269 D52 0.89483 0.00013 0.00039 -0.04943 -0.04904 0.84579 D53 -0.95698 -0.00018 0.00067 -0.05098 -0.05031 -1.00728 D54 -1.14510 0.00006 0.00055 -0.04825 -0.04770 -1.19281 D55 -2.99691 -0.00025 0.00083 -0.04980 -0.04897 -3.04588 D56 3.13811 -0.00004 0.00079 -0.00069 0.00010 3.13821 D57 0.00111 0.00002 0.00082 0.00016 0.00097 0.00208 D58 -0.00732 0.00023 -0.00080 0.00212 0.00129 -0.00603 D59 3.13886 0.00029 -0.00076 0.00296 0.00216 3.14103 D60 -0.00762 -0.00009 -0.00031 -0.00268 -0.00295 -0.01057 D61 3.13645 -0.00012 -0.00037 -0.00521 -0.00559 3.13086 D62 3.13701 -0.00030 0.00094 -0.00490 -0.00390 3.13311 D63 -0.00211 -0.00033 0.00087 -0.00743 -0.00653 -0.00864 D64 3.13134 0.00009 0.00022 0.00522 0.00544 3.13678 D65 -0.01395 0.00035 -0.00131 0.00793 0.00659 -0.00736 D66 3.13821 0.00005 -0.00043 0.01054 0.01010 -3.13488 D67 0.02363 -0.00017 0.00204 -0.00744 -0.00541 0.01822 D68 -0.00798 -0.00001 -0.00047 0.00969 0.00923 0.00125 D69 -3.12256 -0.00023 0.00200 -0.00828 -0.00628 -3.12884 D70 0.00622 -0.00004 0.00065 -0.00276 -0.00212 0.00411 D71 -3.13095 0.00002 0.00069 -0.00196 -0.00128 -3.13224 D72 0.00573 0.00014 -0.00159 0.00707 0.00544 0.01117 D73 -3.13893 0.00019 -0.00153 0.01021 0.00870 -3.13022 D74 0.01641 0.00018 -0.00010 0.00386 0.00376 0.02017 D75 3.03875 0.00022 0.00155 0.00696 0.00879 3.04754 D76 -3.12262 0.00014 -0.00016 0.00124 0.00103 -3.12159 D77 -0.10029 0.00018 0.00150 0.00434 0.00606 -0.09422 D78 -1.95959 -0.00006 -0.00200 0.03619 0.03419 -1.92540 D79 2.27302 0.00020 -0.00247 0.03851 0.03605 2.30907 D80 0.13125 -0.00017 -0.00398 0.03893 0.03495 0.16620 D81 0.11583 -0.00000 -0.00209 0.03717 0.03511 0.15094 D82 -1.93474 0.00026 -0.00255 0.03949 0.03696 -1.89778 D83 2.20667 -0.00011 -0.00407 0.03992 0.03586 2.24253 D84 2.18654 -0.00001 -0.00193 0.03713 0.03520 2.22174 D85 0.13597 0.00026 -0.00239 0.03945 0.03706 0.17303 D86 -2.00580 -0.00011 -0.00391 0.03988 0.03595 -1.96985 D87 2.48275 -0.00016 0.00428 -0.04179 -0.03754 2.44521 D88 0.34685 0.00003 0.00286 -0.03736 -0.03457 0.31228 D89 -1.69030 0.00001 0.00389 -0.04158 -0.03770 -1.72800 D90 -0.48820 -0.00015 0.00081 -0.02366 -0.02282 -0.51102 D91 -2.61652 -0.00018 -0.00149 -0.01683 -0.01828 -2.63480 D92 1.50498 -0.00024 0.00031 -0.02061 -0.02026 1.48472 D93 1.52065 -0.00032 0.00052 -0.02488 -0.02438 1.49627 D94 -0.60767 -0.00036 -0.00178 -0.01805 -0.01984 -0.62751 D95 -2.76936 -0.00041 0.00002 -0.02183 -0.02181 -2.79117 D96 -2.58713 -0.00025 0.00260 -0.02678 -0.02416 -2.61129 D97 1.56774 -0.00028 0.00030 -0.01995 -0.01962 1.54812 D98 -0.59395 -0.00033 0.00210 -0.02373 -0.02160 -0.61555 D99 2.63930 -0.00062 0.01122 -0.02087 -0.00968 2.62962 D100 0.68252 -0.00057 0.01167 -0.01890 -0.00721 0.67531 D101 -1.49386 -0.00037 0.01116 -0.01890 -0.00773 -1.50159 D102 2.76976 -0.00010 0.00157 -0.00191 -0.00032 2.76943 D103 0.71383 -0.00004 0.00109 0.00151 0.00264 0.71647 D104 -1.33106 -0.00006 0.00200 -0.00302 -0.00101 -1.33207 D105 -1.46679 -0.00003 0.00439 -0.00786 -0.00346 -1.47025 D106 2.76047 0.00003 0.00391 -0.00444 -0.00050 2.75997 D107 0.71558 0.00001 0.00481 -0.00897 -0.00414 0.71144 D108 0.74904 0.00005 0.00312 -0.00443 -0.00132 0.74772 D109 -1.30689 0.00011 0.00264 -0.00101 0.00165 -1.30524 D110 2.93141 0.00009 0.00354 -0.00554 -0.00200 2.92941 D111 -3.13278 0.00026 -0.00118 -0.00720 -0.00834 -3.14112 D112 1.18188 -0.00000 -0.00258 -0.00192 -0.00454 1.17733 D113 -0.99475 0.00008 -0.00250 -0.00460 -0.00709 -1.00184 D114 -2.60940 0.00027 0.00383 0.01783 0.02165 -2.58775 D115 0.67620 0.00031 0.00166 0.01434 0.01601 0.69221 D116 -0.59592 -0.00033 0.00421 0.01457 0.01876 -0.57716 D117 2.68969 -0.00030 0.00203 0.01108 0.01312 2.70280 D118 1.49818 0.00042 0.00233 0.02462 0.02694 1.52512 D119 -1.49940 0.00045 0.00015 0.02114 0.02130 -1.47810 D120 -0.67038 -0.00002 -0.00245 0.02225 0.01978 -0.65060 D121 -2.81201 0.00097 -0.00295 0.02890 0.02594 -2.78607 D122 1.37156 0.00001 -0.00144 0.01904 0.01758 1.38914 D123 3.04684 0.00002 0.00322 -0.01112 -0.00790 3.03894 D124 -0.09073 0.00005 0.00073 -0.00763 -0.00691 -0.09764 D125 0.87569 -0.00010 0.00342 -0.01238 -0.00895 0.86673 D126 -2.26188 -0.00007 0.00093 -0.00889 -0.00796 -2.26984 D127 -1.18230 -0.00016 0.00311 -0.01263 -0.00952 -1.19182 D128 1.96331 -0.00013 0.00062 -0.00914 -0.00852 1.95479 D129 2.89228 0.00019 -0.00292 -0.00959 -0.01251 2.87977 D130 -1.34724 0.00021 -0.00259 -0.00835 -0.01094 -1.35818 D131 -1.22890 -0.00017 -0.00355 -0.01002 -0.01357 -1.24246 D132 0.81477 -0.00015 -0.00322 -0.00878 -0.01199 0.80277 D133 0.82441 0.00002 -0.00336 -0.01056 -0.01391 0.81050 D134 2.86807 0.00004 -0.00302 -0.00931 -0.01234 2.85573 D135 3.14030 -0.00008 -0.00093 -0.00042 -0.00135 3.13895 D136 -0.00527 -0.00011 0.00154 -0.00387 -0.00233 -0.00761 Item Value Threshold Converged? Maximum Force 0.001573 0.002500 YES RMS Force 0.000292 0.001667 YES Maximum Displacement 0.140093 0.010000 NO RMS Displacement 0.046696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.606811 0.000000 3 C 6.538926 4.371413 0.000000 4 C 3.360324 10.442938 6.584048 0.000000 5 C 2.867817 9.342405 5.843854 1.529609 0.000000 6 C 2.836356 7.390675 4.972492 4.280366 2.887185 7 C 8.244074 2.672271 2.124114 8.670375 7.846796 8 C 9.508766 2.310204 3.523427 10.069174 9.246763 9 C 7.730261 2.226492 2.212106 8.282741 7.262125 10 C 4.225454 6.495023 4.247637 4.779788 3.325730 11 C 5.399787 5.854630 4.788818 6.294262 4.804858 12 C 6.141832 4.320558 3.803826 7.058670 5.682240 13 C 5.979771 4.405304 2.543312 6.283276 5.070210 14 C 4.819106 11.264456 7.391695 1.542294 2.507600 15 C 5.677106 12.512721 8.450653 2.507659 3.857624 16 N 10.291825 3.531810 4.288185 10.762930 10.086045 17 N 5.600733 10.548784 6.711177 2.466940 2.900843 18 N 10.111508 1.333356 4.439822 10.863453 9.899826 19 N 8.466285 1.343048 3.531263 9.231959 8.078497 20 N 7.573843 4.034772 1.307064 7.709670 7.070672 21 N 6.571397 3.572583 1.391696 6.914084 5.900947 22 O 6.370693 6.400282 5.557073 6.751539 5.266056 23 O 7.484357 3.910557 4.631614 8.296291 6.895809 24 O 6.950352 13.287935 9.254127 3.703240 4.881633 25 O 5.514334 12.884241 8.741107 2.776726 4.286111 26 O 4.630693 5.652410 2.831036 4.911442 3.701769 27 S 1.825153 8.264150 4.947753 2.796755 1.841802 28 H 1.092227 9.287195 6.518756 4.375023 3.821923 29 H 1.092415 10.149546 7.284045 3.596665 2.979076 30 H 1.091649 10.326665 6.958539 3.051667 3.092210 31 H 10.328573 1.086450 5.404392 11.282409 10.109138 32 H 5.902276 5.431961 1.080050 5.620477 5.019059 33 H 3.611563 10.121379 6.049508 1.097283 2.174962 34 H 3.055833 11.184612 7.394833 1.092837 2.188297 35 H 2.972002 9.842750 6.658781 2.199444 1.095091 36 H 3.803086 8.791026 5.290918 2.151664 1.095014 37 H 2.875786 8.255368 6.037102 4.421459 3.013275 38 H 3.006064 6.972034 4.911547 5.081276 3.814472 39 H 4.550663 7.224781 4.813116 4.427604 2.968467 40 H 5.273220 6.336319 5.581765 6.681458 5.178702 41 H 5.907639 4.153213 3.820797 7.279175 5.954754 42 H 6.656480 4.742473 3.056010 6.494018 5.300868 43 H 5.009129 11.710212 8.059996 2.167851 2.727351 44 H 11.209921 3.831581 5.275538 11.763648 11.067540 45 H 10.065847 4.355977 4.111712 10.380568 9.834397 46 H 6.480603 11.180729 7.471624 3.345715 3.729343 47 H 5.959413 10.461150 6.435672 2.824733 3.450190 48 H 7.216733 5.918511 5.755017 7.678629 6.203590 49 H 8.018542 2.930802 4.362128 8.840841 7.507944 50 H 7.535802 14.082314 9.963301 4.390739 5.688836 6 7 8 9 10 6 C 0.000000 7 C 6.496851 0.000000 8 C 7.766727 1.414498 0.000000 9 C 5.628619 1.394922 2.384433 0.000000 10 C 1.525863 5.724978 7.012265 4.718514 0.000000 11 C 2.566232 5.757610 6.869772 4.514758 1.551201 12 C 3.451936 4.365893 5.386182 3.059546 2.420321 13 C 3.532464 3.619729 4.870173 2.531694 2.314910 14 C 5.386582 9.502580 10.911869 9.098355 5.590799 15 C 6.728998 10.574592 11.964040 10.310483 7.042802 16 N 8.797424 2.420112 1.344174 3.642504 8.124917 17 N 5.501992 8.790569 10.186128 8.398701 5.305699 18 N 8.134913 2.377550 1.349769 2.676920 7.317444 19 N 6.136067 2.443380 2.818967 1.344410 5.172325 20 N 6.157075 1.383570 2.561568 2.294090 5.496555 21 N 4.496123 2.207432 3.529647 1.385059 3.555455 22 O 3.596188 6.494783 7.573048 5.204432 2.389740 23 O 4.730993 4.706869 5.475728 3.311959 3.605140 24 O 7.762832 11.365281 12.747812 11.098838 7.902320 25 O 7.026377 10.846914 12.212582 10.673157 7.537458 26 O 2.392194 4.464612 5.816659 3.634590 1.432511 27 S 1.848341 6.792182 8.132826 6.252230 2.792746 28 H 3.032260 8.027921 9.206364 7.543186 4.489713 29 H 2.961182 8.976768 10.249566 8.332333 4.365389 30 H 3.798829 8.747480 10.020571 8.371523 5.074666 31 H 8.006776 3.758466 3.272993 3.213111 7.099494 32 H 4.622236 3.178754 4.555279 3.238004 4.015749 33 H 4.574281 8.144603 9.521552 7.922419 5.012370 34 H 4.645556 9.442161 10.822331 9.056674 5.418493 35 H 2.929935 8.579153 9.962942 7.861683 3.482459 36 H 3.071267 7.305144 8.715352 6.696394 2.971824 37 H 1.094543 7.533768 8.784395 6.594997 2.183049 38 H 1.094286 6.196160 7.372273 5.358466 2.174959 39 H 2.170356 6.411839 7.728571 5.422680 1.096524 40 H 2.599036 6.434227 7.468999 5.196902 2.214971 41 H 3.459732 4.196916 5.134915 3.009376 2.870660 42 H 4.164696 4.085448 5.283039 3.026901 2.732478 43 H 5.478697 10.136061 11.550475 9.603075 5.705847 44 H 9.686375 3.324041 2.037021 4.421441 9.009592 45 H 8.789206 2.642021 2.051542 4.011506 8.184002 46 H 6.270004 9.506589 10.887340 9.077300 5.966200 47 H 5.948520 8.514990 9.885560 8.280083 5.718578 48 H 4.398536 6.384025 7.329369 5.031186 3.180662 49 H 5.371128 4.024787 4.629294 2.660271 4.285248 50 H 8.573222 12.072415 13.440483 11.877344 8.782484 11 12 13 14 15 11 C 0.000000 12 C 1.543440 0.000000 13 C 2.382538 1.544040 0.000000 14 C 7.044903 7.874120 7.009431 0.000000 15 C 8.528088 9.298233 8.369212 1.536615 0.000000 16 N 8.111442 6.659613 6.034264 11.604875 12.539360 17 N 6.699895 7.391328 6.362828 1.463454 2.530235 18 N 6.883976 5.343387 5.165192 11.705276 12.852614 19 N 4.551439 3.018459 3.093805 10.032910 11.325524 20 N 5.900160 4.731041 3.647464 8.529058 9.489565 21 N 3.703355 2.521782 1.446794 7.715211 8.941100 22 O 1.405991 2.432551 3.035311 7.221558 8.750750 23 O 2.391339 1.394980 2.483227 8.988510 10.445866 24 O 9.334006 10.119457 9.136606 2.377087 1.347852 25 O 9.057380 9.771272 8.863488 2.440857 1.209643 26 O 2.408038 2.342092 1.432364 5.758980 7.104951 27 S 4.204845 4.817515 4.365902 4.159000 5.297727 28 H 5.473864 6.057025 6.047157 5.865305 6.699912 29 H 5.420876 6.393470 6.387785 4.875538 5.791100 30 H 6.357466 7.036290 6.706182 4.528141 5.117694 31 H 6.254917 4.776530 5.122197 12.092946 13.388231 32 H 4.886137 4.210362 2.830671 6.407306 7.409730 33 H 6.562445 7.102350 6.173016 2.157344 2.757403 34 H 6.886824 7.721656 7.082054 2.162537 2.663513 35 H 4.782319 5.900348 5.532034 2.887238 4.240356 36 H 4.441917 5.231794 4.447856 2.645225 4.111020 37 H 2.927222 4.127345 4.406217 5.428463 6.778608 38 H 2.770250 3.328364 3.647361 6.312973 7.577908 39 H 2.152108 3.196451 2.901198 4.970978 6.481851 40 H 1.101199 2.199073 3.323863 7.537574 8.998844 41 H 2.183855 1.100312 2.158695 8.267629 9.631361 42 H 2.734627 2.171205 1.098611 6.988615 8.374991 43 H 7.055228 8.061431 7.353845 1.098530 2.124478 44 H 8.895057 7.404139 6.892443 12.610723 13.548257 45 H 8.358880 6.986495 6.189299 11.210953 12.049651 46 H 7.261919 8.009805 7.002465 2.050625 2.839588 47 H 7.143457 7.648388 6.473116 2.057453 2.667082 48 H 1.925020 2.416801 3.232287 8.143339 9.668992 49 H 3.245095 1.921955 2.692438 9.568218 10.982432 50 H 10.238227 10.996338 9.990589 3.223934 1.887839 16 17 18 19 20 16 N 0.000000 17 N 10.879867 0.000000 18 N 2.318215 10.975001 0.000000 19 N 4.162113 9.337100 2.407969 0.000000 20 N 3.076492 7.836480 3.720092 3.589119 0.000000 21 N 4.627224 7.039877 4.040381 2.459920 2.259788 22 O 8.842186 6.721285 7.504303 5.112544 6.678616 23 O 6.812355 8.390373 5.125810 2.734879 5.370491 24 O 13.313930 2.849578 13.633174 12.099542 10.282817 25 O 12.714800 3.542306 13.154332 11.736244 9.708548 26 O 6.852029 5.292869 6.294583 4.377639 4.101306 27 S 8.960552 4.487757 8.771610 7.070795 6.088721 28 H 9.970760 6.572786 9.764777 8.224164 7.448427 29 H 11.111441 5.745718 10.763160 8.959411 8.386265 30 H 10.699884 5.470984 10.731568 9.215356 7.937909 31 H 4.372689 11.380576 2.055343 2.063090 5.120131 32 H 5.201226 5.752901 5.516271 4.516923 2.125383 33 H 10.108067 2.721958 10.415708 8.979608 7.076057 34 H 11.502053 3.403125 11.608141 9.981796 8.490375 35 H 10.879883 3.439096 10.510164 8.543576 7.917075 36 H 9.577860 2.439619 9.358841 7.516332 6.549687 37 H 9.848225 5.701355 9.078887 6.987616 7.235636 38 H 8.390766 6.463997 7.690270 5.802401 5.965361 39 H 8.826839 4.583701 8.056036 5.885391 6.104851 40 H 8.712319 7.376659 7.399113 5.109710 6.635536 41 H 6.367003 7.920789 5.094566 2.982277 4.606005 42 H 6.436138 6.159319 5.531664 3.467054 4.118969 43 H 12.327159 2.068688 12.254453 10.434015 9.257240 44 H 1.009082 11.877554 2.504443 4.712393 4.082081 45 H 1.008178 10.502248 3.239745 4.780995 2.811640 46 H 11.595908 1.017583 11.640623 9.963536 8.592187 47 H 10.472014 1.019576 10.768439 9.315243 7.460140 48 H 8.637218 7.570732 7.102024 4.705899 6.760152 49 H 5.973168 8.919267 4.173354 1.824995 4.883004 50 H 13.942755 3.764168 14.373821 12.918038 10.938467 21 22 23 24 25 21 N 0.000000 22 O 4.444978 0.000000 23 O 3.245643 2.627436 0.000000 24 O 9.737827 9.385310 11.176421 0.000000 25 O 9.325554 9.438285 10.997612 2.260670 0.000000 26 O 2.328904 3.263144 3.595981 7.968064 7.538715 27 S 4.988869 5.120599 6.172960 6.459644 5.418550 28 H 6.513046 6.602865 7.395630 7.990483 6.467771 29 H 7.165863 6.253724 7.661481 6.995838 5.725744 30 H 7.184213 7.288650 8.400828 6.442463 4.759720 31 H 4.490805 6.698573 4.097419 14.153727 13.789406 32 H 2.154029 5.634033 5.203211 8.220775 7.686361 33 H 6.581697 7.129048 8.373161 3.959675 2.799049 34 H 7.711557 7.419284 8.996092 3.953962 2.570587 35 H 6.533693 5.120568 7.042018 5.180128 4.721068 36 H 5.319402 4.729946 6.355064 4.933530 4.741700 37 H 5.493868 3.714100 5.264013 7.780998 7.106831 38 H 4.394783 4.043592 4.625960 8.676539 7.756459 39 H 4.209087 2.336484 4.162707 7.214515 7.121459 40 H 4.505026 2.076887 2.910839 9.873231 9.454202 41 H 2.654284 3.351636 2.082376 10.557507 9.979345 42 H 2.101739 2.850768 2.635794 8.997869 8.999000 43 H 8.221514 7.104586 9.116594 2.667312 3.052845 44 H 5.519332 9.602683 7.432783 14.318732 13.718961 45 H 4.746509 9.124312 7.300409 12.818278 12.174193 46 H 7.742091 7.101907 8.906746 2.681106 3.996264 47 H 6.951846 7.248480 8.662987 2.954844 3.516679 48 H 4.515252 0.977723 2.068926 10.278813 10.363029 49 H 2.990520 3.581399 0.993953 11.723133 11.495590 50 H 10.525320 10.332879 12.080702 0.976459 2.322485 26 27 28 29 30 26 O 0.000000 27 S 2.952807 0.000000 28 H 4.812126 2.394111 0.000000 29 H 5.070653 2.436154 1.798727 0.000000 30 H 5.315343 2.391246 1.781166 1.797694 0.000000 31 H 6.415002 9.040569 9.980038 10.802122 11.107855 32 H 2.603964 4.264308 6.012512 6.673691 6.213085 33 H 4.830743 2.884963 4.481452 4.132815 3.174568 34 H 5.669614 3.132625 4.092394 3.188971 2.520209 35 H 4.230405 2.412913 3.951313 2.671628 3.344518 36 H 3.198144 2.380656 4.651556 3.959458 4.090338 37 H 3.353923 2.423529 3.181644 2.583028 3.885905 38 H 2.715269 2.370328 2.793039 3.276583 4.009223 39 H 2.083052 3.094580 5.036447 4.548574 5.307270 40 H 3.223525 4.421899 5.218253 5.179334 6.312309 41 H 2.689368 4.775134 5.634102 6.245155 6.811844 42 H 2.082732 4.961230 6.858187 6.981670 7.348690 43 H 6.125751 4.514872 6.091611 4.821124 4.832161 44 H 7.775377 9.913583 10.845605 12.022674 11.634876 45 H 6.839150 8.742913 9.781376 10.941053 10.377744 46 H 6.034952 5.406748 7.478912 6.520223 6.367670 47 H 5.451196 4.775666 6.868230 6.268166 5.733024 48 H 3.823814 5.959977 7.364275 7.132678 8.153541 49 H 3.977734 6.673197 7.860208 8.301355 8.893499 50 H 8.803838 7.173834 8.553499 7.611854 6.918752 31 32 33 34 35 31 H 0.000000 32 H 6.448866 0.000000 33 H 11.024201 5.030126 0.000000 34 H 12.008985 6.453591 1.760595 0.000000 35 H 10.529053 5.919133 3.095988 2.506997 0.000000 36 H 9.561865 4.477489 2.561565 3.072799 1.791305 37 H 8.791050 5.672253 4.944474 4.635042 2.647195 38 H 7.562173 4.720041 5.242103 5.350133 3.915163 39 H 7.817771 4.450625 4.803801 5.149543 3.014177 40 H 6.638555 5.694646 7.020918 7.123551 5.001615 41 H 4.626478 4.295027 7.254228 7.842545 6.206101 42 H 5.395339 3.268091 6.439335 7.382921 5.725845 43 H 12.475539 7.134448 3.063599 2.512230 2.670802 44 H 4.480064 6.205308 11.111950 12.494402 11.843212 45 H 5.272929 4.882308 9.649974 11.112270 10.695440 46 H 11.980012 6.551478 3.694808 4.174153 4.071946 47 H 11.349838 5.430274 2.672769 3.773214 4.186604 48 H 6.089057 5.998905 8.004038 8.364971 6.093038 49 H 3.119292 5.106370 8.807102 9.564194 7.760155 50 H 14.972556 8.909512 4.538395 4.492025 6.003908 36 37 38 39 40 36 H 0.000000 37 H 3.356540 0.000000 38 H 4.057046 1.790183 0.000000 39 H 2.411557 2.472169 3.081427 0.000000 40 H 5.026029 2.698012 2.557171 2.869498 0.000000 41 H 5.668342 4.200727 2.993154 3.847868 2.408608 42 H 4.501150 4.911622 4.486818 2.923695 3.804073 43 H 2.930437 5.307897 6.467286 4.978650 7.468780 44 H 10.560324 10.722546 9.236142 9.728041 9.455980 45 H 9.347204 9.866849 8.425697 8.851602 8.994915 46 H 3.222919 6.378594 7.278087 5.125388 7.959610 47 H 2.970607 6.299283 6.825553 5.111584 7.879234 48 H 5.633021 4.569861 4.687902 3.251617 2.475672 49 H 6.947673 6.018338 5.158516 4.908432 3.752966 50 H 5.813050 8.598555 9.446797 8.135297 10.759769 41 42 43 44 45 41 H 0.000000 42 H 3.059193 0.000000 43 H 8.505782 7.286523 0.000000 44 H 7.085073 7.273768 13.325474 0.000000 45 H 6.701402 6.600431 11.996986 1.747244 0.000000 46 H 8.628217 6.667178 2.276434 12.582912 11.235896 47 H 8.134543 6.287915 2.919689 11.470497 10.019217 48 H 3.361985 2.978459 8.048598 9.327017 9.017822 49 H 2.295277 2.904545 9.785355 6.535344 6.536488 50 H 11.394110 9.882500 3.535007 14.945816 13.398117 46 47 48 49 50 46 H 0.000000 47 H 1.629477 0.000000 48 H 7.927325 8.050322 0.000000 49 H 9.466092 9.093093 3.019932 0.000000 50 H 3.618021 3.727491 11.229171 12.605629 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021563 1.156823 3.066225 2 6 0 -5.928122 0.056652 -0.247925 3 6 0 -1.952078 -1.746947 -0.030317 4 6 0 4.477778 -0.427586 0.485361 5 6 0 3.382805 0.619048 0.272540 6 6 0 1.043661 2.018152 1.224776 7 6 0 -4.070017 -1.830576 0.108238 8 6 0 -5.441250 -2.144719 0.256022 9 6 0 -3.774464 -0.507495 -0.220261 10 6 0 0.314246 1.844812 -0.104196 11 6 0 -0.807465 2.893924 -0.321802 12 6 0 -2.094970 2.049857 -0.211836 13 6 0 -1.591199 0.677501 -0.708737 14 6 0 5.304625 -0.575441 -0.808137 15 6 0 6.480019 -1.529931 -0.546250 16 7 0 -5.872137 -3.379409 0.566955 17 7 0 4.437389 -0.954741 -1.924260 18 7 0 -6.352607 -1.166383 0.071191 19 7 0 -4.664955 0.480175 -0.417678 20 7 0 -2.918504 -2.588123 0.228254 21 7 0 -2.392363 -0.453028 -0.292500 22 8 0 -0.657076 3.418811 -1.617444 23 8 0 -3.087628 2.638321 -0.995614 24 8 0 7.152667 -1.785731 -1.685906 25 8 0 6.767341 -1.997929 0.531553 26 8 0 -0.299155 0.550276 -0.103672 27 16 0 2.110562 0.556943 1.602870 28 1 0 2.302171 1.270219 3.880213 29 1 0 3.517154 2.106132 2.850413 30 1 0 3.751599 0.390698 3.334176 31 1 0 -6.702387 0.803924 -0.397829 32 1 0 -0.898129 -1.982921 -0.034562 33 1 0 4.039494 -1.403118 0.730866 34 1 0 5.145549 -0.161003 1.308347 35 1 0 3.774417 1.640928 0.232208 36 1 0 2.847106 0.391169 -0.654904 37 1 0 1.676115 2.911471 1.227441 38 1 0 0.337706 2.062509 2.059714 39 1 0 1.014333 1.931680 -0.943658 40 1 0 -0.783144 3.690946 0.437674 41 1 0 -2.394086 1.946587 0.841991 42 1 0 -1.494233 0.700047 -1.802828 43 1 0 5.748554 0.395733 -1.066043 44 1 0 -6.863227 -3.547930 0.654060 45 1 0 -5.217191 -4.129969 0.722289 46 1 0 4.920671 -0.812893 -2.808451 47 1 0 4.208667 -1.947364 -1.880431 48 1 0 -1.552092 3.675812 -1.915503 49 1 0 -3.892066 2.063585 -0.893136 50 1 0 7.886278 -2.391208 -1.465257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2905153 0.0704861 0.0634983 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2710.3512033767 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02357182 A.U. after 12 cycles Convg = 0.7114D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001654026 RMS 0.000307999 Step number 18 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.08D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00230 0.00247 0.00304 0.00315 Eigenvalues --- 0.00353 0.00434 0.00631 0.00685 0.00803 Eigenvalues --- 0.01289 0.01409 0.01792 0.01868 0.02102 Eigenvalues --- 0.02183 0.02223 0.02302 0.02341 0.02358 Eigenvalues --- 0.02386 0.02589 0.02785 0.02840 0.03238 Eigenvalues --- 0.03494 0.03699 0.03970 0.03988 0.04021 Eigenvalues --- 0.04136 0.04219 0.04338 0.04366 0.04454 Eigenvalues --- 0.04717 0.04834 0.05080 0.05156 0.05256 Eigenvalues --- 0.05436 0.05450 0.05597 0.05991 0.06173 Eigenvalues --- 0.06404 0.06566 0.07229 0.07332 0.07708 Eigenvalues --- 0.07764 0.07788 0.09118 0.09182 0.09387 Eigenvalues --- 0.11541 0.11802 0.12621 0.12690 0.13492 Eigenvalues --- 0.13722 0.14212 0.15491 0.15832 0.15949 Eigenvalues --- 0.15984 0.15999 0.16000 0.16001 0.16007 Eigenvalues --- 0.16047 0.16067 0.16521 0.16868 0.17669 Eigenvalues --- 0.17695 0.17910 0.19378 0.19932 0.20692 Eigenvalues --- 0.22122 0.22431 0.23064 0.23625 0.23783 Eigenvalues --- 0.24297 0.24881 0.24999 0.25024 0.25140 Eigenvalues --- 0.25786 0.25977 0.26033 0.26638 0.27000 Eigenvalues --- 0.27528 0.28123 0.28267 0.28896 0.28933 Eigenvalues --- 0.33955 0.34168 0.34288 0.34319 0.34367 Eigenvalues --- 0.34409 0.34484 0.34626 0.34658 0.34707 Eigenvalues --- 0.34826 0.34866 0.34881 0.34916 0.35144 Eigenvalues --- 0.36394 0.36589 0.38647 0.39031 0.39886 Eigenvalues --- 0.41312 0.41578 0.43139 0.43988 0.44020 Eigenvalues --- 0.44088 0.44579 0.47366 0.49967 0.50626 Eigenvalues --- 0.50936 0.51455 0.51712 0.52908 0.53806 Eigenvalues --- 0.55130 0.55732 0.61235 0.62966 0.64698 Eigenvalues --- 0.72326 0.81091 0.85259 0.980741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.032 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.42501 -0.44176 0.03394 0.00707 -0.04243 DIIS coeff's: 0.07046 -0.05229 Cosine: 0.829 > 0.500 Length: 1.365 GDIIS step was calculated using 7 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.06293873 RMS(Int)= 0.00053824 Iteration 2 RMS(Cart)= 0.00222208 RMS(Int)= 0.00008445 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00008445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44904 -0.00034 0.00023 -0.00096 -0.00073 3.44831 R2 2.06401 0.00013 -0.00005 0.00024 0.00019 2.06420 R3 2.06437 0.00003 -0.00009 -0.00004 -0.00013 2.06423 R4 2.06292 0.00006 -0.00007 0.00007 0.00000 2.06292 R5 2.51968 -0.00032 -0.00009 -0.00027 -0.00035 2.51932 R6 2.53799 0.00003 -0.00012 -0.00004 -0.00015 2.53784 R7 2.05309 0.00039 -0.00006 0.00044 0.00038 2.05347 R8 2.46999 -0.00017 -0.00017 -0.00007 -0.00024 2.46975 R9 2.62992 -0.00020 -0.00003 -0.00076 -0.00078 2.62915 R10 2.04100 0.00028 -0.00011 0.00015 0.00005 2.04105 R11 2.89054 -0.00005 0.00001 -0.00004 -0.00003 2.89051 R12 2.91451 -0.00016 0.00048 0.00035 0.00084 2.91535 R13 2.07356 -0.00014 -0.00008 -0.00042 -0.00049 2.07307 R14 2.06516 0.00005 -0.00002 0.00013 0.00012 2.06528 R15 3.48050 -0.00093 0.00051 -0.00222 -0.00171 3.47880 R16 2.06942 0.00012 -0.00018 -0.00013 -0.00031 2.06911 R17 2.06928 -0.00013 -0.00007 -0.00033 -0.00040 2.06888 R18 2.88346 0.00035 0.00053 0.00170 0.00223 2.88569 R19 3.49286 -0.00009 -0.00031 0.00022 -0.00008 3.49277 R20 2.06839 -0.00013 0.00008 -0.00005 0.00003 2.06841 R21 2.06790 0.00019 0.00018 0.00050 0.00068 2.06858 R22 2.67301 0.00008 -0.00007 0.00003 -0.00004 2.67298 R23 2.63602 0.00028 0.00025 0.00040 0.00063 2.63665 R24 2.61457 -0.00032 -0.00009 -0.00027 -0.00038 2.61419 R25 2.54012 0.00034 -0.00002 0.00038 0.00036 2.54048 R26 2.55069 -0.00019 -0.00012 -0.00016 -0.00028 2.55042 R27 2.54057 0.00036 0.00006 0.00058 0.00064 2.54120 R28 2.61738 0.00049 0.00002 -0.00053 -0.00051 2.61687 R29 2.93134 -0.00066 -0.00148 -0.00298 -0.00460 2.92674 R30 2.70705 0.00066 0.00050 0.00134 0.00173 2.70878 R31 2.07213 -0.00007 -0.00045 -0.00114 -0.00160 2.07053 R32 2.91668 0.00003 -0.00204 -0.00151 -0.00353 2.91315 R33 2.65694 -0.00063 -0.00028 -0.00063 -0.00091 2.65603 R34 2.08096 -0.00005 0.00033 -0.00035 -0.00003 2.08094 R35 2.91781 0.00050 -0.00115 0.00018 -0.00081 2.91700 R36 2.63613 -0.00123 0.00027 -0.00095 -0.00069 2.63544 R37 2.07929 0.00039 -0.00008 0.00076 0.00068 2.07997 R38 2.73404 0.00165 0.00057 0.00300 0.00357 2.73761 R39 2.70678 -0.00023 0.00036 -0.00053 -0.00010 2.70667 R40 2.07607 -0.00029 0.00010 -0.00073 -0.00063 2.07544 R41 2.90378 0.00003 -0.00005 -0.00001 -0.00006 2.90372 R42 2.76553 0.00006 -0.00017 -0.00068 -0.00086 2.76467 R43 2.07592 0.00009 0.00001 0.00016 0.00017 2.07609 R44 2.54707 -0.00021 0.00018 0.00014 0.00032 2.54739 R45 2.28589 0.00040 -0.00020 -0.00001 -0.00021 2.28568 R46 1.90689 0.00046 -0.00003 0.00037 0.00034 1.90723 R47 1.90518 0.00045 -0.00004 0.00030 0.00026 1.90544 R48 1.92295 0.00005 -0.00007 -0.00012 -0.00019 1.92276 R49 1.92672 0.00009 -0.00013 -0.00015 -0.00028 1.92644 R50 1.84763 -0.00098 0.00004 -0.00177 -0.00173 1.84589 R51 1.87830 0.00070 0.00049 0.00153 0.00202 1.88032 R52 1.84524 0.00042 -0.00013 0.00001 -0.00012 1.84512 A1 1.87852 -0.00029 0.00027 -0.00133 -0.00106 1.87746 A2 1.93228 0.00014 -0.00017 0.00002 -0.00015 1.93213 A3 1.87541 0.00039 0.00040 0.00265 0.00305 1.87847 A4 1.93458 -0.00003 -0.00024 -0.00088 -0.00112 1.93346 A5 1.90753 -0.00009 -0.00017 -0.00052 -0.00068 1.90684 A6 1.93368 -0.00011 -0.00007 0.00012 0.00005 1.93373 A7 2.23817 0.00023 0.00043 0.00058 0.00098 2.23915 A8 2.02311 -0.00010 -0.00012 -0.00008 -0.00025 2.02286 A9 2.02187 -0.00013 -0.00033 -0.00033 -0.00071 2.02116 A10 1.98417 0.00041 0.00022 0.00027 0.00049 1.98466 A11 2.19160 -0.00017 0.00000 0.00003 0.00001 2.19160 A12 2.10728 -0.00024 -0.00018 -0.00023 -0.00042 2.10685 A13 1.90995 -0.00000 0.00014 0.00055 0.00069 1.91064 A14 1.93214 -0.00018 -0.00008 -0.00172 -0.00180 1.93034 A15 1.95550 0.00009 0.00040 0.00124 0.00165 1.95715 A16 1.89289 0.00016 -0.00013 0.00062 0.00049 1.89338 A17 1.90433 -0.00005 -0.00050 -0.00050 -0.00100 1.90333 A18 1.86758 -0.00002 0.00013 -0.00021 -0.00007 1.86751 A19 1.95079 -0.00064 0.00041 -0.00346 -0.00305 1.94774 A20 1.96886 0.00016 0.00001 0.00059 0.00060 1.96946 A21 1.90250 0.00053 -0.00099 0.00296 0.00196 1.90445 A22 1.88083 0.00025 0.00015 0.00057 0.00073 1.88156 A23 1.84088 -0.00004 0.00006 -0.00081 -0.00075 1.84013 A24 1.91553 -0.00029 0.00040 0.00004 0.00044 1.91597 A25 1.94366 -0.00037 0.00047 0.00005 0.00051 1.94418 A26 1.95094 -0.00012 -0.00075 -0.00195 -0.00270 1.94824 A27 1.93987 0.00023 0.00097 0.00195 0.00292 1.94279 A28 1.88723 0.00028 0.00015 0.00231 0.00246 1.88969 A29 1.82177 0.00001 -0.00069 -0.00251 -0.00319 1.81858 A30 1.91541 -0.00002 -0.00016 0.00017 0.00002 1.91542 A31 2.02712 0.00013 0.00020 -0.00025 -0.00005 2.02707 A32 2.31333 -0.00025 -0.00018 0.00038 0.00022 2.31355 A33 1.94273 0.00012 -0.00002 -0.00013 -0.00017 1.94257 A34 2.13995 -0.00011 0.00014 0.00000 0.00014 2.14010 A35 2.07061 0.00018 -0.00011 0.00018 0.00006 2.07067 A36 2.07261 -0.00006 -0.00003 -0.00017 -0.00020 2.07241 A37 2.20316 -0.00052 -0.00016 0.00018 0.00002 2.20318 A38 1.83486 -0.00014 -0.00002 -0.00005 -0.00006 1.83480 A39 2.24516 0.00065 0.00015 -0.00013 0.00003 2.24520 A40 1.97255 0.00020 -0.00192 -0.00094 -0.00265 1.96989 A41 1.88287 -0.00003 0.00119 0.00067 0.00199 1.88486 A42 1.93112 -0.00006 -0.00014 -0.00122 -0.00146 1.92965 A43 1.87716 -0.00014 -0.00065 0.00007 -0.00106 1.87610 A44 1.87624 -0.00005 0.00181 0.00244 0.00431 1.88055 A45 1.92331 0.00007 -0.00029 -0.00103 -0.00118 1.92213 A46 1.79605 0.00019 -0.00044 0.00017 -0.00078 1.79528 A47 1.88012 0.00002 -0.00055 0.00264 0.00224 1.88236 A48 1.95712 0.00001 0.00123 0.00255 0.00388 1.96100 A49 1.93804 -0.00044 -0.00162 -0.00743 -0.00896 1.92908 A50 1.94454 -0.00011 0.00104 0.00129 0.00250 1.94704 A51 1.94227 0.00031 0.00030 0.00067 0.00084 1.94310 A52 1.76295 0.00022 -0.00096 0.00123 -0.00003 1.76291 A53 1.89956 -0.00039 -0.00133 -0.00180 -0.00302 1.89653 A54 1.92446 -0.00023 0.00075 -0.00027 0.00054 1.92499 A55 2.01119 0.00046 -0.00090 -0.00091 -0.00176 2.00943 A56 1.88967 -0.00039 0.00126 -0.00150 -0.00014 1.88953 A57 1.96521 0.00030 0.00100 0.00301 0.00400 1.96921 A58 2.00563 0.00090 -0.00131 -0.00203 -0.00321 2.00242 A59 1.81039 -0.00033 -0.00043 0.00311 0.00251 1.81290 A60 1.90821 0.00000 -0.00145 -0.00039 -0.00187 1.90634 A61 1.88448 -0.00033 -0.00031 -0.00099 -0.00125 1.88323 A62 1.92989 -0.00023 0.00205 -0.00040 0.00163 1.93152 A63 1.92079 -0.00004 0.00144 0.00103 0.00248 1.92327 A64 1.90360 -0.00024 -0.00082 -0.00217 -0.00299 1.90062 A65 1.92493 0.00000 0.00065 0.00046 0.00111 1.92604 A66 1.90583 0.00003 -0.00006 -0.00031 -0.00037 1.90546 A67 2.00675 0.00019 0.00045 0.00142 0.00188 2.00863 A68 1.85464 0.00006 -0.00047 0.00014 -0.00033 1.85431 A69 1.86456 -0.00004 0.00021 0.00045 0.00066 1.86521 A70 1.93427 -0.00005 0.00004 0.00036 0.00040 1.93467 A71 2.18202 -0.00009 -0.00004 -0.00008 -0.00013 2.18189 A72 2.16689 0.00014 -0.00000 -0.00026 -0.00027 2.16663 A73 2.08084 -0.00000 -0.00010 -0.00018 -0.00040 2.08044 A74 2.10741 -0.00003 0.00019 0.00022 0.00030 2.10771 A75 2.09488 0.00003 0.00000 0.00017 0.00006 2.09494 A76 1.92316 0.00018 0.00025 0.00113 0.00137 1.92453 A77 1.93102 -0.00016 0.00050 0.00032 0.00082 1.93184 A78 1.85418 -0.00002 -0.00017 -0.00016 -0.00033 1.85385 A79 2.07449 -0.00017 -0.00013 -0.00013 -0.00025 2.07424 A80 1.95276 0.00015 -0.00024 -0.00055 -0.00079 1.95197 A81 1.81919 -0.00011 -0.00003 -0.00014 -0.00017 1.81901 A82 1.84346 -0.00029 -0.00012 0.00014 -0.00001 1.84345 A83 2.22121 -0.00109 -0.00013 0.00229 0.00212 2.22332 A84 2.21218 0.00138 0.00036 -0.00184 -0.00157 2.21061 A85 1.85578 -0.00156 -0.00124 -0.00584 -0.00708 1.84870 A86 1.84841 0.00008 -0.00133 0.00086 -0.00047 1.84794 A87 1.87712 -0.00021 -0.00061 -0.00168 -0.00229 1.87483 A88 1.88161 0.00034 0.00231 0.00760 0.00918 1.89079 A89 1.79594 0.00010 0.00069 0.00092 0.00161 1.79756 A90 1.76429 -0.00019 -0.00083 -0.00164 -0.00248 1.76181 A91 1.79703 0.00018 -0.00082 0.00295 0.00213 1.79916 D1 3.02025 0.00000 -0.00222 -0.01336 -0.01558 3.00467 D2 1.16632 -0.00016 -0.00128 -0.01626 -0.01754 1.14877 D3 0.90341 0.00014 -0.00200 -0.01144 -0.01344 0.88997 D4 -0.95053 -0.00002 -0.00106 -0.01434 -0.01540 -0.96593 D5 -1.21037 -0.00005 -0.00207 -0.01327 -0.01534 -1.22571 D6 -3.06431 -0.00021 -0.00113 -0.01617 -0.01730 -3.08161 D7 -0.00332 -0.00021 0.00216 -0.00870 -0.00655 -0.00986 D8 3.12855 0.00035 -0.00443 0.01369 0.00926 3.13781 D9 -0.00403 0.00023 -0.00295 0.00988 0.00693 0.00291 D10 -3.13590 -0.00033 0.00363 -0.01249 -0.00886 3.13842 D11 0.02133 -0.00008 -0.00258 -0.00202 -0.00460 0.01672 D12 -3.13847 -0.00006 -0.00108 0.00219 0.00106 -3.13741 D13 -0.02724 0.00008 0.00058 0.00296 0.00354 -0.02370 D14 -3.05382 -0.00002 0.00105 -0.00213 -0.00123 -3.05505 D15 3.13159 0.00006 -0.00083 -0.00103 -0.00182 3.12977 D16 0.10500 -0.00004 -0.00037 -0.00612 -0.00659 0.09841 D17 2.89593 0.00002 0.00026 0.00998 0.01024 2.90617 D18 -1.26451 -0.00000 0.00077 0.00860 0.00937 -1.25515 D19 0.86793 0.00011 0.00057 0.01115 0.01173 0.87966 D20 0.81055 -0.00007 0.00038 0.00993 0.01031 0.82086 D21 2.93329 -0.00010 0.00089 0.00855 0.00944 2.94273 D22 -1.21745 0.00002 0.00069 0.01111 0.01180 -1.20565 D23 -1.27268 0.00001 -0.00000 0.01054 0.01053 -1.26215 D24 0.85006 -0.00001 0.00051 0.00916 0.00966 0.85972 D25 2.98250 0.00010 0.00031 0.01171 0.01202 2.99453 D26 3.05089 0.00000 -0.00312 -0.00519 -0.00831 3.04259 D27 -1.01279 0.00007 -0.00267 -0.00460 -0.00727 -1.02006 D28 1.03106 0.00004 -0.00208 -0.00398 -0.00606 1.02500 D29 -1.12290 -0.00011 -0.00321 -0.00658 -0.00979 -1.13268 D30 1.09660 -0.00005 -0.00275 -0.00600 -0.00875 1.08785 D31 3.14046 -0.00007 -0.00216 -0.00537 -0.00754 3.13292 D32 0.90562 -0.00008 -0.00339 -0.00676 -0.01015 0.89548 D33 3.12513 -0.00001 -0.00294 -0.00617 -0.00911 3.11601 D34 -1.11421 -0.00004 -0.00235 -0.00555 -0.00790 -1.12210 D35 1.20147 -0.00006 0.00295 -0.01547 -0.01253 1.18895 D36 3.03027 -0.00018 0.00202 -0.01607 -0.01406 3.01621 D37 -0.97128 -0.00002 0.00255 -0.01432 -0.01177 -0.98306 D38 0.85751 -0.00014 0.00162 -0.01492 -0.01330 0.84421 D39 -3.01660 0.00021 0.00198 -0.01423 -0.01225 -3.02884 D40 -1.18780 0.00009 0.00105 -0.01484 -0.01377 -1.20158 D41 2.93167 -0.00005 -0.00396 -0.01796 -0.02210 2.90957 D42 0.85865 0.00003 -0.00276 -0.01793 -0.02050 0.83815 D43 -1.24644 -0.00001 -0.00306 -0.01635 -0.01943 -1.26587 D44 -1.23839 -0.00003 -0.00397 -0.01632 -0.02047 -1.25885 D45 2.97178 0.00004 -0.00277 -0.01629 -0.01887 2.95290 D46 0.86669 0.00000 -0.00307 -0.01471 -0.01780 0.84889 D47 0.90836 0.00002 -0.00401 -0.01609 -0.02027 0.88808 D48 -1.16467 0.00010 -0.00280 -0.01606 -0.01868 -1.18334 D49 3.01343 0.00006 -0.00311 -0.01448 -0.01760 2.99583 D50 2.99577 -0.00013 -0.01552 -0.05261 -0.06813 2.92763 D51 1.14269 -0.00023 -0.01579 -0.05390 -0.06968 1.07301 D52 0.84579 0.00007 -0.01498 -0.05177 -0.06676 0.77904 D53 -1.00728 -0.00003 -0.01525 -0.05306 -0.06831 -1.07559 D54 -1.19281 -0.00005 -0.01454 -0.05176 -0.06630 -1.25910 D55 -3.04588 -0.00014 -0.01480 -0.05305 -0.06785 -3.11373 D56 3.13821 0.00007 -0.00009 0.00476 0.00467 -3.14030 D57 0.00208 0.00005 0.00026 0.00278 0.00304 0.00512 D58 -0.00603 0.00017 0.00147 0.00404 0.00553 -0.00050 D59 3.14103 0.00014 0.00181 0.00205 0.00390 -3.13826 D60 -0.01057 -0.00001 -0.00132 -0.00107 -0.00242 -0.01299 D61 3.13086 0.00007 -0.00213 0.00086 -0.00126 3.12960 D62 3.13311 -0.00008 -0.00255 -0.00050 -0.00310 3.13001 D63 -0.00864 -0.00001 -0.00337 0.00143 -0.00194 -0.01058 D64 3.13678 -0.00003 0.00217 0.00101 0.00316 3.13994 D65 -0.00736 0.00006 0.00366 0.00032 0.00399 -0.00337 D66 -3.13488 -0.00005 0.00390 0.00558 0.00948 -3.12540 D67 0.01822 -0.00025 -0.00242 -0.01437 -0.01678 0.00143 D68 0.00125 -0.00003 0.00355 0.00756 0.01111 0.01236 D69 -3.12884 -0.00023 -0.00277 -0.01238 -0.01515 3.13919 D70 0.00411 0.00005 -0.00060 0.00147 0.00087 0.00498 D71 -3.13224 0.00003 -0.00027 -0.00043 -0.00069 -3.13293 D72 0.01117 -0.00011 0.00246 -0.00463 -0.00213 0.00904 D73 -3.13022 -0.00021 0.00343 -0.00701 -0.00357 -3.13379 D74 0.02017 -0.00005 0.00168 -0.00248 -0.00081 0.01936 D75 3.04754 -0.00016 0.00144 0.00293 0.00424 3.05177 D76 -3.12159 0.00003 0.00089 -0.00049 0.00039 -3.12120 D77 -0.09422 -0.00008 0.00065 0.00492 0.00544 -0.08879 D78 -1.92540 -0.00004 0.01745 0.02988 0.04727 -1.87813 D79 2.30907 0.00036 0.01973 0.03709 0.05684 2.36591 D80 0.16620 -0.00005 0.01901 0.03278 0.05172 0.21791 D81 0.15094 -0.00005 0.01731 0.03019 0.04746 0.19840 D82 -1.89778 0.00035 0.01959 0.03740 0.05703 -1.84075 D83 2.24253 -0.00006 0.01887 0.03309 0.05191 2.29444 D84 2.22174 -0.00006 0.01758 0.03031 0.04780 2.26954 D85 0.17303 0.00034 0.01986 0.03752 0.05737 0.23040 D86 -1.96985 -0.00007 0.01914 0.03322 0.05225 -1.91760 D87 2.44521 0.00011 -0.01797 -0.03800 -0.05599 2.38922 D88 0.31228 -0.00003 -0.01595 -0.03730 -0.05334 0.25894 D89 -1.72800 0.00007 -0.01758 -0.03969 -0.05725 -1.78525 D90 -0.51102 0.00017 -0.01225 -0.01235 -0.02460 -0.53562 D91 -2.63480 -0.00030 -0.01007 -0.01116 -0.02125 -2.65605 D92 1.48472 -0.00026 -0.01099 -0.01355 -0.02457 1.46015 D93 1.49627 0.00010 -0.01384 -0.01242 -0.02627 1.47000 D94 -0.62751 -0.00037 -0.01166 -0.01123 -0.02292 -0.65043 D95 -2.79117 -0.00033 -0.01258 -0.01362 -0.02624 -2.81742 D96 -2.61129 0.00010 -0.01391 -0.01611 -0.02998 -2.64127 D97 1.54812 -0.00037 -0.01173 -0.01492 -0.02663 1.52149 D98 -0.61555 -0.00033 -0.01265 -0.01731 -0.02995 -0.64550 D99 2.62962 -0.00044 -0.03042 -0.00132 -0.03195 2.59767 D100 0.67531 -0.00046 -0.02878 0.00075 -0.02777 0.64754 D101 -1.50159 -0.00022 -0.02907 0.00408 -0.02503 -1.52663 D102 2.76943 -0.00055 0.00152 -0.01033 -0.00883 2.76060 D103 0.71647 -0.00040 0.00291 -0.01009 -0.00727 0.70919 D104 -1.33207 -0.00018 0.00214 -0.01272 -0.01058 -1.34265 D105 -1.47025 -0.00067 -0.00114 -0.01213 -0.01327 -1.48352 D106 2.75997 -0.00052 0.00025 -0.01189 -0.01171 2.74826 D107 0.71144 -0.00030 -0.00052 -0.01452 -0.01502 0.69642 D108 0.74772 -0.00024 0.00064 -0.01003 -0.00936 0.73836 D109 -1.30524 -0.00010 0.00202 -0.00979 -0.00780 -1.31305 D110 2.92941 0.00013 0.00125 -0.01242 -0.01111 2.91829 D111 -3.14112 0.00012 0.00155 -0.01041 -0.00896 3.13310 D112 1.17733 -0.00016 0.00420 -0.01025 -0.00597 1.17137 D113 -1.00184 -0.00026 0.00224 -0.01001 -0.00776 -1.00960 D114 -2.58775 0.00021 -0.00143 0.02039 0.01899 -2.56876 D115 0.69221 0.00025 -0.00099 0.01406 0.01308 0.70529 D116 -0.57716 0.00010 -0.00297 0.02243 0.01943 -0.55773 D117 2.70280 0.00014 -0.00253 0.01609 0.01352 2.71633 D118 1.52512 -0.00029 -0.00020 0.02282 0.02265 1.54777 D119 -1.47810 -0.00026 0.00025 0.01649 0.01675 -1.46136 D120 -0.65060 0.00035 0.00810 0.02964 0.03793 -0.61268 D121 -2.78607 -0.00035 0.01002 0.03082 0.04093 -2.74514 D122 1.38914 0.00015 0.00686 0.03132 0.03823 1.42738 D123 3.03894 -0.00005 -0.00454 -0.00932 -0.01386 3.02507 D124 -0.09764 -0.00010 -0.00458 -0.01324 -0.01782 -0.11546 D125 0.86673 0.00000 -0.00508 -0.00924 -0.01432 0.85241 D126 -2.26984 -0.00005 -0.00512 -0.01316 -0.01828 -2.28812 D127 -1.19182 -0.00010 -0.00528 -0.01072 -0.01600 -1.20782 D128 1.95479 -0.00015 -0.00532 -0.01464 -0.01996 1.93483 D129 2.87977 0.00014 -0.00327 0.00001 -0.00327 2.87650 D130 -1.35818 0.00013 -0.00304 0.00070 -0.00234 -1.36052 D131 -1.24246 -0.00004 -0.00350 -0.00144 -0.00495 -1.24741 D132 0.80277 -0.00005 -0.00326 -0.00075 -0.00402 0.79876 D133 0.81050 0.00012 -0.00368 -0.00013 -0.00381 0.80669 D134 2.85573 0.00011 -0.00344 0.00056 -0.00288 2.85285 D135 3.13895 -0.00010 -0.00090 -0.00487 -0.00576 3.13319 D136 -0.00761 -0.00005 -0.00086 -0.00098 -0.00184 -0.00945 Item Value Threshold Converged? Maximum Force 0.001654 0.002500 YES RMS Force 0.000308 0.001667 YES Maximum Displacement 0.215306 0.010000 NO RMS Displacement 0.064351 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.566847 0.000000 3 C 6.505068 4.370355 0.000000 4 C 3.349480 10.332543 6.442796 0.000000 5 C 2.868650 9.233974 5.699925 1.529594 0.000000 6 C 2.833134 7.342636 4.929481 4.279019 2.888887 7 C 8.196418 2.671809 2.123712 8.527900 7.707158 8 C 9.452888 2.309743 3.523062 9.922210 9.105899 9 C 7.694827 2.226111 2.211551 8.166563 7.143865 10 C 4.216867 6.494476 4.241512 4.747326 3.281181 11 C 5.394103 5.856684 4.781708 6.269333 4.774639 12 C 6.119489 4.324433 3.798916 6.996675 5.613515 13 C 5.976763 4.404428 2.545977 6.213896 4.988471 14 C 4.808452 11.141727 7.222715 1.542737 2.508562 15 C 5.654589 12.394936 8.296596 2.505322 3.856087 16 N 10.226328 3.531502 4.288316 10.599543 9.932937 17 N 5.600233 10.419169 6.522347 2.467889 2.907218 18 N 10.059695 1.333168 4.439235 10.731834 9.773180 19 N 8.434986 1.342967 3.531042 9.133941 7.978978 20 N 7.527990 4.034072 1.306937 7.552794 6.918057 21 N 6.547062 3.572035 1.391285 6.803641 5.783640 22 O 6.378453 6.391195 5.531833 6.750634 5.261002 23 O 7.462052 3.918896 4.634180 8.248930 6.842312 24 O 6.932330 13.157118 9.077390 3.701363 4.882607 25 O 5.480765 12.783140 8.620458 2.773674 4.281646 26 O 4.642284 5.656664 2.827761 4.830383 3.602337 27 S 1.824768 8.192035 4.877941 2.793108 1.840899 28 H 1.092330 9.269142 6.529073 4.368685 3.820959 29 H 1.092344 10.119803 7.239588 3.573461 2.973884 30 H 1.091651 10.271838 6.912128 3.052259 3.104584 31 H 10.288080 1.086650 5.403551 11.181994 10.010947 32 H 5.876806 5.430873 1.080075 5.473288 4.868184 33 H 3.602160 10.010200 5.918219 1.097022 2.173453 34 H 3.037786 11.083941 7.271997 1.092899 2.189499 35 H 2.979912 9.737769 6.515733 2.199724 1.094927 36 H 3.803736 8.661478 5.110138 2.152934 1.094804 37 H 2.842693 8.217592 5.998854 4.446418 3.054011 38 H 3.039277 6.894434 4.857063 5.080385 3.816326 39 H 4.518682 7.256239 4.833828 4.405085 2.930754 40 H 5.279116 6.340347 5.584790 6.674067 5.170291 41 H 5.863811 4.159108 3.806464 7.188056 5.861342 42 H 6.678420 4.728928 3.068220 6.467662 5.259855 43 H 4.997438 11.583380 7.882732 2.168031 2.725358 44 H 11.144436 3.830981 5.275648 11.601125 10.916365 45 H 10.003351 4.355937 4.112345 10.208519 9.674818 46 H 6.478409 11.043072 7.271067 3.346642 3.733273 47 H 5.961252 10.338504 6.259812 2.827362 3.459924 48 H 7.215365 5.885720 5.700543 7.659091 6.181142 49 H 7.992292 2.938611 4.363267 8.775195 7.437320 50 H 7.510175 13.956903 9.798888 4.386797 5.687350 6 7 8 9 10 6 C 0.000000 7 C 6.441895 0.000000 8 C 7.706081 1.414479 0.000000 9 C 5.582672 1.395254 2.384662 0.000000 10 C 1.527043 5.719011 7.005560 4.716347 0.000000 11 C 2.562920 5.753142 6.865729 4.512842 1.548765 12 C 3.419736 4.363613 5.384329 3.059657 2.416205 13 C 3.520009 3.621429 4.871369 2.532154 2.323332 14 C 5.390923 9.338399 10.745122 8.964765 5.552033 15 C 6.727567 10.418613 11.802276 10.186256 7.008946 16 N 8.731059 2.420357 1.344365 3.643009 8.115881 17 N 5.523742 8.610171 10.004067 8.255305 5.289527 18 N 8.077469 2.377454 1.349623 2.677011 7.313215 19 N 6.094816 2.443991 2.819449 1.344747 5.173609 20 N 6.104829 1.383371 2.561490 2.294071 5.488864 21 N 4.459742 2.207434 3.529551 1.384790 3.554464 22 O 3.616320 6.475842 7.557172 5.186888 2.389290 23 O 4.703711 4.713024 5.482847 3.317854 3.604935 24 O 7.767472 11.188345 12.565128 10.958823 7.868388 25 O 7.016930 10.717852 12.075439 10.571158 7.507672 26 O 2.395622 4.465386 5.818138 3.636674 1.433426 27 S 1.848296 6.707476 8.040423 6.183527 2.794119 28 H 3.017715 8.017172 9.184543 7.537553 4.490370 29 H 2.965027 8.930263 10.199702 8.298306 4.341138 30 H 3.798164 8.683071 9.945477 8.323396 5.069870 31 H 7.959752 3.758240 3.272706 3.212849 7.099691 32 H 4.588425 3.178391 4.554995 3.237364 4.009112 33 H 4.575619 8.003805 9.372576 7.811271 5.002042 34 H 4.636282 9.314791 10.689335 8.952410 5.378604 35 H 2.926400 8.443956 9.828708 7.743594 3.407115 36 H 3.080473 7.135571 8.546944 6.552003 2.934030 37 H 1.094558 7.485795 8.730595 6.558342 2.182184 38 H 1.094644 6.118342 7.284917 5.288577 2.178361 39 H 2.169703 6.437706 7.755387 5.451768 1.095680 40 H 2.603382 6.436247 7.469410 5.200664 2.215564 41 H 3.399617 4.186905 5.125978 3.005883 2.854035 42 H 4.182213 4.087292 5.282050 3.022046 2.762463 43 H 5.476050 9.967715 11.381952 9.461797 5.643379 44 H 9.620045 3.324218 2.037109 4.421749 9.001367 45 H 8.725832 2.642621 2.051999 4.012419 8.175281 46 H 6.289507 9.315555 10.695335 8.923728 5.939790 47 H 5.977761 8.341157 9.706738 8.148299 5.727199 48 H 4.403431 6.336208 7.286343 4.984449 3.168663 49 H 5.337068 4.030154 4.636140 2.664610 4.284136 50 H 8.573389 11.904226 13.264916 11.745352 8.749956 11 12 13 14 15 11 C 0.000000 12 C 1.541572 0.000000 13 C 2.380733 1.543612 0.000000 14 C 7.018114 7.807309 6.921315 0.000000 15 C 8.502927 9.236770 8.294560 1.536583 0.000000 16 N 8.105652 6.656291 6.036240 11.418935 12.356028 17 N 6.693066 7.334943 6.274325 1.463000 2.531343 18 N 6.882746 5.344070 5.165426 11.558375 12.709806 19 N 4.553735 3.023018 3.092993 9.922656 11.222169 20 N 5.893400 4.726774 3.649875 8.343928 9.314617 21 N 3.700140 2.520401 1.448681 7.583817 8.822917 22 O 1.405511 2.423111 3.008662 7.219557 8.750225 23 O 2.386916 1.394617 2.481176 8.940095 10.402462 24 O 9.311380 10.055868 9.049850 2.377521 1.348019 25 O 9.032032 9.716498 8.808929 2.440652 1.209531 26 O 2.405823 2.344003 1.432308 5.651603 7.014292 27 S 4.199458 4.779096 4.345316 4.158541 5.292877 28 H 5.469150 6.045167 6.068711 5.858236 6.683536 29 H 5.412510 6.373063 6.373645 4.850785 5.750427 30 H 6.353128 7.010067 6.699462 4.528275 5.103887 31 H 6.258052 4.780978 5.120988 11.984390 13.283245 32 H 4.877582 4.204431 2.833147 6.225975 7.247757 33 H 6.549960 7.049941 6.122228 2.157906 2.759704 34 H 6.855832 7.660397 7.019303 2.162235 2.655052 35 H 4.732807 5.821600 5.434775 2.884079 4.234072 36 H 4.416981 5.155562 4.343971 2.653120 4.118109 37 H 2.931363 4.105091 4.401718 5.471247 6.805611 38 H 2.761268 3.277774 3.622049 6.314607 7.575434 39 H 2.152606 3.212473 2.935049 4.944844 6.460148 40 H 1.101185 2.199205 3.330115 7.531293 8.990112 41 H 2.182869 1.100671 2.158481 8.174521 9.540312 42 H 2.737451 2.169199 1.098278 6.941448 8.343506 43 H 7.011263 7.981476 7.246484 1.098619 2.124259 44 H 8.890422 7.401897 6.893915 12.425999 13.364707 45 H 8.353250 6.983569 6.192005 11.011111 11.852019 46 H 7.248104 7.946770 6.900039 2.051084 2.844172 47 H 7.154646 7.609054 6.409421 2.057495 2.667978 48 H 1.919086 2.388609 3.174842 8.123845 9.651364 49 H 3.242050 1.922081 2.687446 9.497937 10.918191 50 H 10.215386 10.935506 9.912244 3.223224 1.886416 16 17 18 19 20 16 N 0.000000 17 N 10.675778 0.000000 18 N 2.318115 10.817128 0.000000 19 N 4.162789 9.222287 2.408298 0.000000 20 N 3.076833 7.628937 3.719842 3.589409 0.000000 21 N 4.627456 6.898050 4.040168 2.460000 2.259699 22 O 8.825653 6.743314 7.492763 5.101386 6.655333 23 O 6.819560 8.356156 5.133743 2.742540 5.374876 24 O 13.105890 2.845557 13.473459 11.984643 10.082246 25 O 12.558251 3.548245 13.031482 11.649324 9.567045 26 O 6.852640 5.181776 6.297660 4.381965 4.099802 27 S 8.858509 4.497275 8.685265 7.009748 6.004253 28 H 9.942962 6.576026 9.740088 8.214112 7.448002 29 H 11.051847 5.735447 10.721327 8.934597 8.334975 30 H 10.612103 5.475725 10.661726 9.172277 7.874962 31 H 4.372480 11.268957 2.055183 2.062730 5.119670 32 H 5.201494 5.546628 5.515722 4.516550 2.125293 33 H 9.940459 2.719460 10.281397 8.884615 6.922434 34 H 11.353496 3.403200 11.488145 9.892487 8.352336 35 H 10.735389 3.440599 10.389609 8.443722 7.769412 36 H 9.396391 2.454177 9.208270 7.396514 6.362059 37 H 9.786721 5.771887 9.029895 6.957246 7.187717 38 H 8.298394 6.468757 7.603092 5.733544 5.897521 39 H 8.851804 4.604427 8.085552 5.917555 6.125795 40 H 8.710880 7.389470 7.400353 5.114468 6.637924 41 H 6.353983 7.834925 5.092167 2.989697 4.592005 42 H 6.439325 6.115637 5.524326 3.453173 4.127627 43 H 12.141633 2.068851 12.105544 10.316490 9.068274 44 H 1.009261 11.674829 2.504056 4.712696 4.082487 45 H 1.008316 10.279775 3.239912 4.782066 2.812420 46 H 11.381228 1.017482 11.474142 9.840082 8.372806 47 H 10.267480 1.019429 10.614652 9.211283 7.258045 48 H 8.593644 7.568759 7.065769 4.668415 6.707450 49 H 5.980315 8.856550 4.181074 1.831446 4.886477 50 H 13.741366 3.763015 14.219918 12.809110 10.748799 21 22 23 24 25 21 N 0.000000 22 O 4.422310 0.000000 23 O 3.248724 2.619960 0.000000 24 O 9.603040 9.388781 11.133522 0.000000 25 O 9.232667 9.435941 10.958257 2.260564 0.000000 26 O 2.329331 3.231847 3.594140 7.862788 7.472612 27 S 4.932959 5.136636 6.141628 6.456850 5.410262 28 H 6.522329 6.607141 7.376913 7.977159 6.442896 29 H 7.135263 6.255968 7.642292 6.962483 5.669298 30 H 7.150152 7.300730 8.376439 6.432115 4.733387 31 H 4.490378 6.694230 4.105712 14.039198 13.697014 32 H 2.153423 5.605935 5.204022 8.033366 7.564128 33 H 6.482615 7.141140 8.334554 3.956255 2.809887 34 H 7.614006 7.409669 8.946386 3.949887 2.553100 35 H 6.412545 5.090985 6.976268 5.178819 4.708903 36 H 5.172239 4.736525 6.299391 4.942665 4.747212 37 H 5.465625 3.757229 5.248910 7.823377 7.111186 38 H 4.342042 4.051724 4.572742 8.676750 7.749747 39 H 4.236378 2.348009 4.189795 7.197101 7.099605 40 H 4.510648 2.077039 2.895716 9.869671 9.440257 41 H 2.648106 3.348488 2.085058 10.465084 9.892940 42 H 2.104285 2.822632 2.626480 8.952936 8.988716 43 H 8.078483 7.082361 9.054265 2.674938 3.046108 44 H 5.519452 9.587439 7.440157 14.110146 13.561218 45 H 4.747228 9.105529 7.307476 12.591433 12.007530 46 H 7.588498 7.116128 8.867021 2.683157 4.004026 47 H 6.827134 7.289569 8.645995 2.943388 3.528172 48 H 4.462392 0.976805 2.041783 10.265053 10.344226 49 H 2.991276 3.570100 0.995023 11.655488 11.439622 50 H 10.400281 10.336083 12.040390 0.976395 2.320167 26 27 28 29 30 26 O 0.000000 27 S 2.944977 0.000000 28 H 4.858420 2.392991 0.000000 29 H 5.061633 2.435638 1.798057 0.000000 30 H 5.322433 2.393326 1.780819 1.797666 0.000000 31 H 6.419466 8.971116 9.955464 10.774994 11.053213 32 H 2.597361 4.205258 6.036852 6.629141 6.177018 33 H 4.775616 2.883183 4.479913 4.112863 3.170617 34 H 5.599928 3.124268 4.079237 3.155807 2.516598 35 H 4.114980 2.412565 3.952625 2.674576 3.368112 36 H 3.064862 2.379092 4.649896 3.958858 4.098200 37 H 3.354321 2.425448 3.115316 2.559846 3.865698 38 H 2.730241 2.367879 2.818389 3.333825 4.032473 39 H 2.082366 3.105099 5.011494 4.483183 5.287311 40 H 3.240791 4.426045 5.217501 5.189842 6.318971 41 H 2.695654 4.702486 5.602806 6.213329 6.759090 42 H 2.084186 4.980407 6.898267 6.986173 7.372323 43 H 5.996949 4.510137 6.080263 4.794929 4.835856 44 H 7.776972 9.811270 10.816399 11.965353 11.546144 45 H 6.839970 8.642112 9.762427 10.881123 10.291898 46 H 5.908700 5.414113 7.479570 6.507571 6.372346 47 H 5.369119 4.791183 6.876681 6.259627 5.736063 48 H 3.772527 5.955324 7.360017 7.134424 8.153097 49 H 3.976299 6.629848 7.843156 8.280292 8.861751 50 H 8.707922 7.167933 8.533555 7.568418 6.899896 31 32 33 34 35 31 H 0.000000 32 H 6.447971 0.000000 33 H 10.921691 4.898007 0.000000 34 H 11.916020 6.328621 1.760386 0.000000 35 H 10.434368 5.768372 3.095587 2.511915 0.000000 36 H 9.446504 4.283698 2.556861 3.075136 1.791274 37 H 8.755044 5.639766 4.965823 4.640249 2.689234 38 H 7.483415 4.683483 5.233847 5.353229 3.929305 39 H 7.850157 4.465219 4.818053 5.104587 2.911320 40 H 6.640643 5.698083 7.020839 7.109717 4.980716 41 H 4.634145 4.279781 7.165448 7.755071 6.114194 42 H 5.380213 3.284712 6.437591 7.358272 5.657189 43 H 12.363495 6.943734 3.063827 2.514570 2.663842 44 H 4.479432 6.205609 10.943931 12.346399 11.701460 45 H 5.272986 4.883066 9.473816 10.957371 10.544962 46 H 11.862221 6.333388 3.693521 4.174807 4.069993 47 H 11.244736 5.239312 2.672871 3.772600 4.191074 48 H 6.065335 5.943035 7.991400 8.341522 6.056471 49 H 3.126963 5.105946 8.748124 9.500228 7.681788 50 H 14.862164 8.737209 4.535966 4.482622 5.998654 36 37 38 39 40 36 H 0.000000 37 H 3.419936 0.000000 38 H 4.048129 1.790497 0.000000 39 H 2.413354 2.463445 3.081780 0.000000 40 H 5.023714 2.699123 2.566849 2.854120 0.000000 41 H 5.564747 4.148582 2.912219 3.844902 2.417595 42 H 4.444994 4.939824 4.483368 2.993205 3.807369 43 H 2.936707 5.348268 6.470480 4.911720 7.449859 44 H 10.381336 10.661097 9.142821 9.753944 9.455402 45 H 9.156324 9.806704 8.340681 8.874571 8.995977 46 H 3.235629 6.451785 7.282164 5.132024 7.967609 47 H 2.987007 6.370918 6.831451 5.168535 7.904756 48 H 5.614917 4.605365 4.676990 3.259575 2.480145 49 H 6.868088 5.996564 5.096880 4.936530 3.744916 50 H 5.821270 8.630486 9.443638 8.118334 10.753362 41 42 43 44 45 41 H 0.000000 42 H 3.057000 0.000000 43 H 8.407007 7.212033 0.000000 44 H 7.075101 7.273722 13.141969 0.000000 45 H 6.688882 6.605696 11.798185 1.747549 0.000000 46 H 8.539310 6.603974 2.276581 12.369428 11.000985 47 H 8.059173 6.276076 2.919761 11.266188 9.794232 48 H 3.348895 2.907305 8.015501 9.285509 8.970813 49 H 2.301301 2.886839 9.703508 6.542638 6.543325 50 H 11.302659 9.847580 3.538245 14.743015 13.178537 46 47 48 49 50 46 H 0.000000 47 H 1.629076 0.000000 48 H 7.920132 8.062980 0.000000 49 H 9.396852 9.045728 2.986214 0.000000 50 H 3.623282 3.721641 11.215616 12.541916 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.021278 1.239239 3.040066 2 6 0 -5.886894 -0.006017 -0.218520 3 6 0 -1.872899 -1.726609 -0.052940 4 6 0 4.413242 -0.421331 0.485861 5 6 0 3.313869 0.616829 0.255079 6 6 0 1.008749 2.063453 1.224289 7 6 0 -3.985772 -1.852464 0.120497 8 6 0 -5.347703 -2.192627 0.294241 9 6 0 -3.722159 -0.525141 -0.219288 10 6 0 0.319944 1.903275 -0.129133 11 6 0 -0.820006 2.928314 -0.349315 12 6 0 -2.089156 2.062287 -0.224012 13 6 0 -1.572317 0.704690 -0.746072 14 6 0 5.222457 -0.611006 -0.813844 15 6 0 6.408014 -1.546379 -0.529911 16 7 0 -5.748552 -3.432857 0.623582 17 7 0 4.343402 -1.036826 -1.903023 18 7 0 -6.281433 -1.234224 0.117908 19 7 0 -4.635641 0.443556 -0.407756 20 7 0 -2.817717 -2.586623 0.222343 21 7 0 -2.343078 -0.443645 -0.314873 22 8 0 -0.696707 3.436159 -1.654056 23 8 0 -3.102668 2.642909 -0.986000 24 8 0 7.058486 -1.855906 -1.669311 25 8 0 6.722404 -1.955916 0.563892 26 8 0 -0.262328 0.594333 -0.177516 27 16 0 2.073809 0.604439 1.615597 28 1 0 2.317457 1.396707 3.860448 29 1 0 3.529687 2.170823 2.781442 30 1 0 3.742003 0.471001 3.326541 31 1 0 -6.678059 0.726852 -0.351824 32 1 0 -0.814663 -1.941557 -0.075210 33 1 0 3.978187 -1.387822 0.768846 34 1 0 5.093211 -0.129250 1.290074 35 1 0 3.703673 1.636189 0.166629 36 1 0 2.756370 0.353617 -0.649636 37 1 0 1.632840 2.962116 1.255456 38 1 0 0.280165 2.090678 2.040787 39 1 0 1.041186 2.025526 -0.944840 40 1 0 -0.806456 3.736822 0.398174 41 1 0 -2.366250 1.941963 0.834392 42 1 0 -1.508330 0.739268 -1.841939 43 1 0 5.656338 0.353044 -1.112705 44 1 0 -6.735178 -3.621904 0.720731 45 1 0 -5.077119 -4.172519 0.760619 46 1 0 4.811309 -0.921569 -2.799153 47 1 0 4.124160 -2.029086 -1.821851 48 1 0 -1.604963 3.643029 -1.948038 49 1 0 -3.894890 2.049835 -0.882469 50 1 0 7.802131 -2.442170 -1.431333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2849620 0.0722174 0.0646407 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2718.0694045243 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02372791 A.U. after 12 cycles Convg = 0.5066D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001020602 RMS 0.000200737 Step number 19 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 2.98D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00076 0.00230 0.00248 0.00304 0.00315 Eigenvalues --- 0.00353 0.00437 0.00626 0.00646 0.00795 Eigenvalues --- 0.01258 0.01414 0.01812 0.01867 0.02091 Eigenvalues --- 0.02160 0.02223 0.02294 0.02353 0.02373 Eigenvalues --- 0.02541 0.02707 0.02742 0.02833 0.03143 Eigenvalues --- 0.03613 0.03693 0.03964 0.04009 0.04019 Eigenvalues --- 0.04172 0.04210 0.04333 0.04372 0.04462 Eigenvalues --- 0.04739 0.04840 0.05080 0.05154 0.05251 Eigenvalues --- 0.05427 0.05471 0.05593 0.06109 0.06200 Eigenvalues --- 0.06542 0.06582 0.07221 0.07327 0.07704 Eigenvalues --- 0.07745 0.07783 0.09143 0.09213 0.09914 Eigenvalues --- 0.11466 0.11800 0.12617 0.12677 0.13513 Eigenvalues --- 0.13999 0.14240 0.15513 0.15872 0.15936 Eigenvalues --- 0.15999 0.16000 0.16001 0.16006 0.16035 Eigenvalues --- 0.16050 0.16119 0.16411 0.16840 0.17604 Eigenvalues --- 0.17784 0.17880 0.19107 0.20155 0.20907 Eigenvalues --- 0.22043 0.22464 0.23073 0.23729 0.23876 Eigenvalues --- 0.24243 0.24883 0.24999 0.25031 0.25141 Eigenvalues --- 0.25748 0.25840 0.26015 0.26622 0.26870 Eigenvalues --- 0.27676 0.28255 0.28645 0.28898 0.29580 Eigenvalues --- 0.33970 0.34082 0.34308 0.34343 0.34371 Eigenvalues --- 0.34410 0.34490 0.34640 0.34688 0.34712 Eigenvalues --- 0.34828 0.34861 0.34871 0.34917 0.35101 Eigenvalues --- 0.36407 0.36623 0.38621 0.39409 0.39910 Eigenvalues --- 0.41285 0.42011 0.43188 0.44004 0.44030 Eigenvalues --- 0.44094 0.44669 0.47220 0.49987 0.50894 Eigenvalues --- 0.50975 0.51535 0.51987 0.52972 0.53913 Eigenvalues --- 0.55210 0.55782 0.61234 0.62872 0.64639 Eigenvalues --- 0.72340 0.80808 0.85236 0.981371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.470 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.22480 -0.22480 Cosine: 0.923 > 0.500 Length: 1.112 GDIIS step was calculated using 2 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.09531152 RMS(Int)= 0.00081985 Iteration 2 RMS(Cart)= 0.00278398 RMS(Int)= 0.00007477 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00007476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007476 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44831 -0.00022 -0.00016 -0.00145 -0.00161 3.44670 R2 2.06420 0.00011 0.00004 0.00036 0.00040 2.06460 R3 2.06423 0.00008 -0.00003 0.00019 0.00016 2.06439 R4 2.06292 0.00002 0.00000 -0.00003 -0.00003 2.06289 R5 2.51932 -0.00007 -0.00008 -0.00026 -0.00034 2.51899 R6 2.53784 0.00015 -0.00003 0.00018 0.00015 2.53799 R7 2.05347 0.00028 0.00009 0.00047 0.00056 2.05403 R8 2.46975 0.00020 -0.00005 0.00048 0.00043 2.47018 R9 2.62915 -0.00008 -0.00017 -0.00091 -0.00108 2.62806 R10 2.04105 0.00024 0.00001 0.00024 0.00025 2.04129 R11 2.89051 -0.00008 -0.00001 -0.00001 -0.00002 2.89050 R12 2.91535 -0.00034 0.00019 -0.00031 -0.00012 2.91523 R13 2.07307 0.00006 -0.00011 -0.00008 -0.00019 2.07288 R14 2.06528 -0.00005 0.00003 -0.00012 -0.00010 2.06518 R15 3.47880 -0.00058 -0.00038 -0.00279 -0.00317 3.47562 R16 2.06911 0.00021 -0.00007 0.00026 0.00019 2.06930 R17 2.06888 -0.00008 -0.00009 -0.00055 -0.00064 2.06824 R18 2.88569 0.00033 0.00050 0.00251 0.00301 2.88870 R19 3.49277 0.00013 -0.00002 0.00050 0.00048 3.49325 R20 2.06841 -0.00013 0.00001 -0.00017 -0.00017 2.06825 R21 2.06858 -0.00005 0.00015 0.00014 0.00029 2.06887 R22 2.67298 0.00011 -0.00001 0.00020 0.00018 2.67316 R23 2.63665 -0.00008 0.00014 0.00011 0.00025 2.63690 R24 2.61419 0.00000 -0.00008 -0.00035 -0.00044 2.61375 R25 2.54048 0.00015 0.00008 0.00031 0.00039 2.54087 R26 2.55042 0.00009 -0.00006 0.00005 -0.00002 2.55040 R27 2.54120 0.00017 0.00014 0.00077 0.00092 2.54212 R28 2.61687 0.00007 -0.00011 -0.00091 -0.00102 2.61585 R29 2.92674 -0.00036 -0.00103 -0.00433 -0.00549 2.92126 R30 2.70878 0.00050 0.00039 0.00248 0.00277 2.71155 R31 2.07053 0.00013 -0.00036 -0.00077 -0.00113 2.06941 R32 2.91315 0.00102 -0.00079 0.00150 0.00073 2.91388 R33 2.65603 0.00046 -0.00020 0.00116 0.00095 2.65698 R34 2.08094 -0.00010 -0.00001 -0.00041 -0.00041 2.08052 R35 2.91700 0.00083 -0.00018 0.00151 0.00147 2.91848 R36 2.63544 -0.00065 -0.00015 -0.00182 -0.00198 2.63347 R37 2.07997 0.00026 0.00015 0.00110 0.00125 2.08122 R38 2.73761 0.00044 0.00080 0.00326 0.00406 2.74167 R39 2.70667 -0.00037 -0.00002 -0.00139 -0.00138 2.70529 R40 2.07544 -0.00035 -0.00014 -0.00111 -0.00125 2.07419 R41 2.90372 0.00027 -0.00001 0.00018 0.00017 2.90389 R42 2.76467 -0.00004 -0.00019 -0.00071 -0.00091 2.76376 R43 2.07609 0.00006 0.00004 0.00019 0.00023 2.07632 R44 2.54739 -0.00025 0.00007 -0.00046 -0.00039 2.54699 R45 2.28568 0.00063 -0.00005 0.00045 0.00040 2.28608 R46 1.90723 0.00031 0.00008 0.00041 0.00049 1.90771 R47 1.90544 0.00032 0.00006 0.00036 0.00042 1.90586 R48 1.92276 0.00008 -0.00004 -0.00003 -0.00007 1.92269 R49 1.92644 0.00014 -0.00006 0.00003 -0.00003 1.92641 R50 1.84589 0.00029 -0.00039 -0.00054 -0.00093 1.84497 R51 1.88032 0.00004 0.00045 0.00150 0.00196 1.88228 R52 1.84512 0.00054 -0.00003 0.00014 0.00011 1.84523 A1 1.87746 -0.00020 -0.00024 -0.00202 -0.00226 1.87520 A2 1.93213 0.00011 -0.00003 0.00120 0.00116 1.93329 A3 1.87847 0.00014 0.00069 0.00227 0.00296 1.88143 A4 1.93346 0.00001 -0.00025 -0.00098 -0.00124 1.93222 A5 1.90684 -0.00003 -0.00015 -0.00065 -0.00080 1.90604 A6 1.93373 -0.00004 0.00001 0.00019 0.00019 1.93392 A7 2.23915 -0.00011 0.00022 -0.00006 0.00009 2.23924 A8 2.02286 0.00004 -0.00006 0.00017 0.00003 2.02289 A9 2.02116 0.00006 -0.00016 0.00002 -0.00022 2.02094 A10 1.98466 -0.00002 0.00011 -0.00007 0.00004 1.98470 A11 2.19160 -0.00001 0.00000 -0.00024 -0.00024 2.19137 A12 2.10685 0.00003 -0.00010 0.00032 0.00022 2.10707 A13 1.91064 -0.00009 0.00015 0.00044 0.00060 1.91123 A14 1.93034 -0.00010 -0.00040 -0.00208 -0.00248 1.92785 A15 1.95715 0.00006 0.00037 0.00126 0.00163 1.95878 A16 1.89338 0.00010 0.00011 0.00045 0.00056 1.89394 A17 1.90333 0.00004 -0.00022 -0.00034 -0.00057 1.90276 A18 1.86751 -0.00000 -0.00002 0.00026 0.00025 1.86775 A19 1.94774 -0.00031 -0.00069 -0.00306 -0.00374 1.94399 A20 1.96946 0.00001 0.00013 0.00061 0.00074 1.97020 A21 1.90445 0.00044 0.00044 0.00383 0.00426 1.90872 A22 1.88156 0.00025 0.00016 0.00316 0.00332 1.88488 A23 1.84013 -0.00022 -0.00017 -0.00391 -0.00407 1.83606 A24 1.91597 -0.00020 0.00010 -0.00098 -0.00089 1.91508 A25 1.94418 -0.00046 0.00012 -0.00133 -0.00121 1.94296 A26 1.94824 0.00013 -0.00061 -0.00163 -0.00223 1.94601 A27 1.94279 0.00008 0.00066 0.00252 0.00318 1.94597 A28 1.88969 0.00014 0.00055 0.00214 0.00269 1.89238 A29 1.81858 0.00019 -0.00072 -0.00146 -0.00217 1.81641 A30 1.91542 -0.00008 0.00000 -0.00020 -0.00020 1.91522 A31 2.02707 -0.00005 -0.00001 -0.00044 -0.00046 2.02661 A32 2.31355 -0.00000 0.00005 0.00073 0.00078 2.31433 A33 1.94257 0.00006 -0.00004 -0.00029 -0.00032 1.94224 A34 2.14010 -0.00010 0.00003 -0.00013 -0.00010 2.14000 A35 2.07067 0.00010 0.00001 0.00023 0.00025 2.07092 A36 2.07241 -0.00000 -0.00005 -0.00010 -0.00014 2.07226 A37 2.20318 -0.00005 0.00000 0.00029 0.00029 2.20348 A38 1.83480 -0.00001 -0.00001 0.00021 0.00019 1.83500 A39 2.24520 0.00006 0.00001 -0.00050 -0.00049 2.24470 A40 1.96989 0.00043 -0.00060 0.00155 0.00116 1.97105 A41 1.88486 -0.00026 0.00045 0.00176 0.00233 1.88719 A42 1.92965 -0.00012 -0.00033 -0.00232 -0.00274 1.92691 A43 1.87610 0.00002 -0.00024 -0.00006 -0.00071 1.87539 A44 1.88055 -0.00011 0.00097 0.00243 0.00344 1.88398 A45 1.92213 0.00005 -0.00027 -0.00348 -0.00362 1.91851 A46 1.79528 0.00010 -0.00017 -0.00142 -0.00202 1.79326 A47 1.88236 -0.00033 0.00050 -0.00240 -0.00177 1.88058 A48 1.96100 -0.00005 0.00087 0.00096 0.00196 1.96296 A49 1.92908 0.00027 -0.00201 -0.00016 -0.00212 1.92696 A50 1.94704 -0.00012 0.00056 0.00078 0.00150 1.94854 A51 1.94310 0.00012 0.00019 0.00188 0.00198 1.94509 A52 1.76291 -0.00026 -0.00001 -0.00111 -0.00135 1.76156 A53 1.89653 0.00022 -0.00068 0.00311 0.00254 1.89907 A54 1.92499 0.00006 0.00012 -0.00028 -0.00012 1.92487 A55 2.00943 0.00031 -0.00040 0.00181 0.00149 2.01092 A56 1.88953 -0.00013 -0.00003 -0.00303 -0.00301 1.88652 A57 1.96921 -0.00020 0.00090 -0.00055 0.00030 1.96951 A58 2.00242 0.00011 -0.00072 -0.00304 -0.00366 1.99876 A59 1.81290 0.00003 0.00056 0.00248 0.00287 1.81576 A60 1.90634 0.00048 -0.00042 0.00470 0.00426 1.91060 A61 1.88323 0.00011 -0.00028 0.00098 0.00079 1.88402 A62 1.93152 -0.00043 0.00037 -0.00289 -0.00255 1.92897 A63 1.92327 -0.00029 0.00056 -0.00203 -0.00146 1.92181 A64 1.90062 0.00024 -0.00067 -0.00018 -0.00085 1.89977 A65 1.92604 -0.00037 0.00025 -0.00065 -0.00040 1.92564 A66 1.90546 0.00002 -0.00008 -0.00095 -0.00103 1.90442 A67 2.00863 0.00017 0.00042 0.00214 0.00257 2.01120 A68 1.85431 -0.00010 -0.00008 -0.00034 -0.00041 1.85389 A69 1.86521 0.00004 0.00015 -0.00016 -0.00001 1.86520 A70 1.93467 0.00002 0.00009 0.00076 0.00085 1.93552 A71 2.18189 -0.00003 -0.00003 -0.00034 -0.00037 2.18152 A72 2.16663 0.00002 -0.00006 -0.00042 -0.00048 2.16615 A73 2.08044 0.00003 -0.00009 -0.00014 -0.00038 2.08006 A74 2.10771 -0.00005 0.00007 -0.00016 -0.00024 2.10747 A75 2.09494 0.00002 0.00001 -0.00000 -0.00014 2.09481 A76 1.92453 0.00000 0.00031 0.00057 0.00088 1.92541 A77 1.93184 -0.00020 0.00018 -0.00041 -0.00022 1.93161 A78 1.85385 0.00007 -0.00007 -0.00010 -0.00018 1.85367 A79 2.07424 -0.00000 -0.00006 0.00026 0.00022 2.07445 A80 1.95197 0.00011 -0.00018 -0.00020 -0.00036 1.95161 A81 1.81901 -0.00006 -0.00004 -0.00009 -0.00013 1.81888 A82 1.84345 0.00003 -0.00000 0.00022 0.00022 1.84367 A83 2.22332 -0.00015 0.00048 0.00322 0.00369 2.22702 A84 2.21061 0.00011 -0.00035 -0.00358 -0.00394 2.20667 A85 1.84870 -0.00021 -0.00159 -0.00227 -0.00387 1.84483 A86 1.84794 0.00044 -0.00011 0.00147 0.00137 1.84931 A87 1.87483 0.00016 -0.00051 -0.00035 -0.00087 1.87396 A88 1.89079 0.00026 0.00206 0.00644 0.00782 1.89861 A89 1.79756 -0.00001 0.00036 0.00305 0.00341 1.80097 A90 1.76181 -0.00005 -0.00056 0.00004 -0.00054 1.76127 A91 1.79916 0.00044 0.00048 0.00671 0.00718 1.80635 D1 3.00467 0.00018 -0.00350 -0.01942 -0.02293 2.98175 D2 1.14877 -0.00026 -0.00394 -0.02737 -0.03132 1.11746 D3 0.88997 0.00023 -0.00302 -0.01766 -0.02068 0.86929 D4 -0.96593 -0.00022 -0.00346 -0.02561 -0.02907 -0.99500 D5 -1.22571 0.00012 -0.00345 -0.02005 -0.02350 -1.24921 D6 -3.08161 -0.00033 -0.00389 -0.02800 -0.03189 -3.11350 D7 -0.00986 0.00020 -0.00147 0.01252 0.01104 0.00118 D8 3.13781 -0.00019 0.00208 -0.01387 -0.01179 3.12602 D9 0.00291 -0.00016 0.00156 -0.01120 -0.00964 -0.00673 D10 3.13842 0.00023 -0.00199 0.01517 0.01317 -3.13159 D11 0.01672 0.00014 -0.00103 0.00235 0.00132 0.01804 D12 -3.13741 0.00005 0.00024 0.00294 0.00317 -3.13424 D13 -0.02370 -0.00007 0.00080 -0.00140 -0.00060 -0.02430 D14 -3.05505 0.00003 -0.00028 0.00027 -0.00001 -3.05506 D15 3.12977 0.00001 -0.00041 -0.00194 -0.00235 3.12741 D16 0.09841 0.00012 -0.00148 -0.00028 -0.00176 0.09665 D17 2.90617 -0.00012 0.00230 -0.00080 0.00150 2.90767 D18 -1.25515 -0.00001 0.00211 0.00150 0.00360 -1.25154 D19 0.87966 0.00006 0.00264 0.00341 0.00605 0.88571 D20 0.82086 -0.00012 0.00232 -0.00035 0.00197 0.82282 D21 2.94273 -0.00001 0.00212 0.00195 0.00407 2.94680 D22 -1.20565 0.00006 0.00265 0.00386 0.00652 -1.19913 D23 -1.26215 -0.00009 0.00237 -0.00010 0.00226 -1.25989 D24 0.85972 0.00002 0.00217 0.00220 0.00437 0.86409 D25 2.99453 0.00009 0.00270 0.00411 0.00682 3.00134 D26 3.04259 0.00004 -0.00187 0.00224 0.00038 3.04296 D27 -1.02006 0.00016 -0.00163 0.00439 0.00276 -1.01731 D28 1.02500 0.00001 -0.00136 0.00326 0.00190 1.02690 D29 -1.13268 -0.00008 -0.00220 0.00025 -0.00195 -1.13463 D30 1.08785 0.00004 -0.00197 0.00240 0.00043 1.08828 D31 3.13292 -0.00011 -0.00169 0.00126 -0.00043 3.13249 D32 0.89548 -0.00001 -0.00228 0.00062 -0.00166 0.89382 D33 3.11601 0.00012 -0.00205 0.00277 0.00072 3.11673 D34 -1.12210 -0.00004 -0.00178 0.00164 -0.00014 -1.12224 D35 1.18895 -0.00013 -0.00282 -0.00984 -0.01267 1.17628 D36 3.01621 -0.00006 -0.00316 -0.00687 -0.01003 3.00618 D37 -0.98306 -0.00011 -0.00265 -0.01080 -0.01345 -0.99651 D38 0.84421 -0.00004 -0.00299 -0.00783 -0.01081 0.83339 D39 -3.02884 0.00010 -0.00275 -0.00920 -0.01195 -3.04080 D40 -1.20158 0.00018 -0.00310 -0.00623 -0.00931 -1.21089 D41 2.90957 -0.00001 -0.00497 -0.02682 -0.03193 2.87765 D42 0.83815 -0.00012 -0.00461 -0.02883 -0.03328 0.80486 D43 -1.26587 0.00005 -0.00437 -0.02428 -0.02867 -1.29454 D44 -1.25885 -0.00007 -0.00460 -0.02614 -0.03088 -1.28974 D45 2.95290 -0.00018 -0.00424 -0.02816 -0.03224 2.92066 D46 0.84889 -0.00000 -0.00400 -0.02361 -0.02763 0.82126 D47 0.88808 -0.00001 -0.00456 -0.02575 -0.03045 0.85763 D48 -1.18334 -0.00012 -0.00420 -0.02777 -0.03181 -1.21515 D49 2.99583 0.00006 -0.00396 -0.02322 -0.02720 2.96863 D50 2.92763 -0.00002 -0.01532 -0.05741 -0.07273 2.85490 D51 1.07301 -0.00011 -0.01566 -0.06247 -0.07814 0.99487 D52 0.77904 0.00002 -0.01501 -0.05597 -0.07097 0.70807 D53 -1.07559 -0.00007 -0.01536 -0.06102 -0.07638 -1.15197 D54 -1.25910 -0.00005 -0.01490 -0.05597 -0.07087 -1.32997 D55 -3.11373 -0.00014 -0.01525 -0.06103 -0.07628 3.09318 D56 -3.14030 -0.00000 0.00105 0.00079 0.00184 -3.13846 D57 0.00512 -0.00006 0.00068 -0.00197 -0.00129 0.00383 D58 -0.00050 0.00007 0.00124 0.00610 0.00734 0.00684 D59 -3.13826 0.00001 0.00088 0.00333 0.00421 -3.13405 D60 -0.01299 0.00010 -0.00054 0.00284 0.00229 -0.01070 D61 3.12960 0.00018 -0.00028 0.00587 0.00558 3.13518 D62 3.13001 0.00005 -0.00070 -0.00135 -0.00205 3.12796 D63 -0.01058 0.00012 -0.00044 0.00167 0.00124 -0.00934 D64 3.13994 -0.00023 0.00071 -0.00758 -0.00687 3.13307 D65 -0.00337 -0.00016 0.00090 -0.00247 -0.00157 -0.00494 D66 -3.12540 -0.00004 0.00213 0.00582 0.00794 -3.11745 D67 0.00143 -0.00021 -0.00377 -0.01784 -0.02161 -0.02018 D68 0.01236 0.00002 0.00250 0.00859 0.01108 0.02344 D69 3.13919 -0.00015 -0.00341 -0.01507 -0.01848 3.12072 D70 0.00498 -0.00007 0.00020 -0.00476 -0.00456 0.00042 D71 -3.13293 -0.00013 -0.00016 -0.00742 -0.00757 -3.14051 D72 0.00904 -0.00000 -0.00048 0.00305 0.00257 0.01161 D73 -3.13379 -0.00009 -0.00080 -0.00069 -0.00149 -3.13528 D74 0.01936 -0.00003 -0.00018 -0.00022 -0.00040 0.01896 D75 3.05177 -0.00015 0.00095 -0.00130 -0.00035 3.05142 D76 -3.12120 0.00005 0.00009 0.00291 0.00299 -3.11820 D77 -0.08879 -0.00008 0.00122 0.00182 0.00304 -0.08575 D78 -1.87813 0.00013 0.01063 0.03296 0.04354 -1.83459 D79 2.36591 -0.00009 0.01278 0.03483 0.04762 2.41354 D80 0.21791 0.00003 0.01163 0.03350 0.04508 0.26300 D81 0.19840 0.00007 0.01067 0.03601 0.04665 0.24505 D82 -1.84075 -0.00014 0.01282 0.03788 0.05073 -1.79002 D83 2.29444 -0.00003 0.01167 0.03656 0.04819 2.34263 D84 2.26954 0.00008 0.01075 0.03318 0.04383 2.31338 D85 0.23040 -0.00014 0.01290 0.03505 0.04792 0.27831 D86 -1.91760 -0.00003 0.01175 0.03372 0.04538 -1.87222 D87 2.38922 0.00030 -0.01259 -0.03775 -0.05038 2.33883 D88 0.25894 -0.00008 -0.01199 -0.04058 -0.05271 0.20623 D89 -1.78525 0.00002 -0.01287 -0.04157 -0.05445 -1.83970 D90 -0.53562 0.00015 -0.00553 -0.01813 -0.02364 -0.55926 D91 -2.65605 -0.00016 -0.00478 -0.02098 -0.02574 -2.68179 D92 1.46015 -0.00010 -0.00552 -0.02222 -0.02776 1.43239 D93 1.47000 -0.00006 -0.00591 -0.02170 -0.02761 1.44239 D94 -0.65043 -0.00037 -0.00515 -0.02455 -0.02972 -0.68015 D95 -2.81742 -0.00031 -0.00590 -0.02578 -0.03173 -2.84915 D96 -2.64127 0.00021 -0.00674 -0.01882 -0.02551 -2.66677 D97 1.52149 -0.00010 -0.00599 -0.02167 -0.02761 1.49387 D98 -0.64550 -0.00004 -0.00673 -0.02290 -0.02963 -0.67512 D99 2.59767 0.00004 -0.00718 -0.01254 -0.01991 2.57776 D100 0.64754 -0.00004 -0.00624 -0.00951 -0.01556 0.63198 D101 -1.52663 -0.00017 -0.00563 -0.01175 -0.01739 -1.54401 D102 2.76060 -0.00006 -0.00198 -0.00449 -0.00650 2.75410 D103 0.70919 -0.00026 -0.00163 -0.00572 -0.00742 0.70178 D104 -1.34265 -0.00016 -0.00238 -0.00683 -0.00921 -1.35186 D105 -1.48352 0.00018 -0.00298 -0.00064 -0.00364 -1.48716 D106 2.74826 -0.00002 -0.00263 -0.00187 -0.00455 2.74371 D107 0.69642 0.00008 -0.00338 -0.00298 -0.00635 0.69007 D108 0.73836 0.00004 -0.00210 -0.00253 -0.00462 0.73374 D109 -1.31305 -0.00016 -0.00175 -0.00376 -0.00553 -1.31858 D110 2.91829 -0.00006 -0.00250 -0.00487 -0.00732 2.91097 D111 3.13310 -0.00019 -0.00201 -0.01746 -0.01956 3.11354 D112 1.17137 -0.00018 -0.00134 -0.01911 -0.02037 1.15100 D113 -1.00960 -0.00009 -0.00174 -0.01595 -0.01770 -1.02730 D114 -2.56876 0.00000 0.00427 0.01258 0.01690 -2.55187 D115 0.70529 0.00014 0.00294 0.01421 0.01721 0.72250 D116 -0.55773 0.00017 0.00437 0.01456 0.01887 -0.53886 D117 2.71633 0.00030 0.00304 0.01620 0.01918 2.73551 D118 1.54777 -0.00038 0.00509 0.01096 0.01606 1.56383 D119 -1.46136 -0.00024 0.00376 0.01260 0.01637 -1.44499 D120 -0.61268 0.00012 0.00853 0.02875 0.03740 -0.57528 D121 -2.74514 -0.00007 0.00920 0.03047 0.03972 -2.70543 D122 1.42738 0.00056 0.00860 0.03460 0.04321 1.47059 D123 3.02507 -0.00022 -0.00312 -0.01650 -0.01962 3.00546 D124 -0.11546 -0.00015 -0.00401 -0.01622 -0.02023 -0.13569 D125 0.85241 -0.00004 -0.00322 -0.01707 -0.02029 0.83212 D126 -2.28812 0.00003 -0.00411 -0.01679 -0.02090 -2.30902 D127 -1.20782 -0.00012 -0.00360 -0.01788 -0.02148 -1.22930 D128 1.93483 -0.00005 -0.00449 -0.01761 -0.02209 1.91274 D129 2.87650 -0.00000 -0.00073 0.00542 0.00469 2.88119 D130 -1.36052 -0.00004 -0.00053 0.00540 0.00488 -1.35564 D131 -1.24741 0.00015 -0.00111 0.00628 0.00517 -1.24224 D132 0.79876 0.00011 -0.00090 0.00626 0.00536 0.80411 D133 0.80669 0.00015 -0.00086 0.00701 0.00616 0.81284 D134 2.85285 0.00012 -0.00065 0.00699 0.00634 2.85920 D135 3.13319 0.00002 -0.00130 -0.00281 -0.00410 3.12909 D136 -0.00945 -0.00005 -0.00041 -0.00308 -0.00350 -0.01295 Item Value Threshold Converged? Maximum Force 0.001021 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.355501 0.010000 NO RMS Displacement 0.097013 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.533770 0.000000 3 C 6.460533 4.370045 0.000000 4 C 3.339295 10.178604 6.244307 0.000000 5 C 2.870553 9.094246 5.512586 1.529585 0.000000 6 C 2.832044 7.301342 4.890710 4.281642 2.895993 7 C 8.149148 2.672317 2.123594 8.331315 7.528599 8 C 9.406065 2.309730 3.523184 9.722630 8.928566 9 C 7.658680 2.226310 2.210844 8.003289 6.990423 10 C 4.205774 6.491931 4.238099 4.714534 3.237567 11 C 5.393087 5.857028 4.778208 6.245345 4.747427 12 C 6.100735 4.324956 3.795683 6.918595 5.533610 13 C 5.965846 4.400914 2.549720 6.111388 4.879238 14 C 4.800974 10.953397 6.973967 1.542673 2.509029 15 C 5.640200 12.202103 8.053527 2.504578 3.855975 16 N 10.172297 3.531567 4.289074 10.380347 9.742302 17 N 5.593964 10.196878 6.235016 2.467101 2.905553 18 N 10.020410 1.332990 4.439027 10.552385 9.613337 19 N 8.407569 1.343048 3.530666 8.994752 7.848954 20 N 7.474963 4.034250 1.307162 7.335657 6.722024 21 N 6.514999 3.571600 1.390711 6.646375 5.629622 22 O 6.382238 6.384543 5.513512 6.746127 5.252929 23 O 7.444762 3.911276 4.635167 8.188110 6.781348 24 O 6.922205 12.930064 8.793942 3.699840 4.883299 25 O 5.458077 12.617457 8.419994 2.773583 4.280696 26 O 4.643952 5.660789 2.828961 4.723846 3.478835 27 S 1.823916 8.110302 4.793689 2.788144 1.839219 28 H 1.092541 9.269875 6.542304 4.363977 3.819482 29 H 1.092428 10.106784 7.185182 3.546628 2.968298 30 H 1.091637 10.210097 6.842885 3.059468 3.122879 31 H 10.265504 1.086945 5.403352 11.043791 9.886674 32 H 5.833850 5.430646 1.080207 5.264843 4.670400 33 H 3.585595 9.847428 5.727231 1.096923 2.171574 34 H 3.025329 10.953974 7.102734 1.092847 2.190604 35 H 2.992619 9.612881 6.335698 2.200312 1.095025 36 H 3.803195 8.484208 4.874885 2.155802 1.094464 37 H 2.812643 8.191385 5.963598 4.482255 3.106456 38 H 3.078938 6.834536 4.818762 5.080260 3.819948 39 H 4.482335 7.279367 4.853037 4.393156 2.905052 40 H 5.294521 6.344381 5.589228 6.676525 5.173446 41 H 5.824749 4.168771 3.791790 7.077174 5.754112 42 H 6.686428 4.710299 3.075636 6.401850 5.186002 43 H 4.993858 11.404284 7.635039 2.167302 2.725983 44 H 11.094270 3.830737 5.276368 11.383877 10.728871 45 H 9.950720 4.356100 4.113339 9.977887 9.476191 46 H 6.475685 10.808200 6.968399 3.346828 3.734454 47 H 5.947627 10.097252 5.963159 2.824029 3.454043 48 H 7.214669 5.865821 5.664988 7.634108 6.154278 49 H 7.968993 2.929138 4.356423 8.682679 7.348266 50 H 7.495520 13.732642 9.525928 4.384687 5.687138 6 7 8 9 10 6 C 0.000000 7 C 6.394926 0.000000 8 C 7.657637 1.414577 0.000000 9 C 5.542183 1.395385 2.384514 0.000000 10 C 1.528636 5.714869 7.001501 4.713776 0.000000 11 C 2.562806 5.751003 6.864260 4.511907 1.545862 12 C 3.392176 4.361294 5.382519 3.058994 2.412293 13 C 3.508139 3.622437 4.870980 2.531096 2.330470 14 C 5.399768 9.094477 10.496888 8.763154 5.511552 15 C 6.732230 10.171100 11.545752 9.985401 6.972768 16 N 8.679179 2.420560 1.344572 3.643112 8.111091 17 N 5.537126 8.326200 9.713687 8.020281 5.261034 18 N 8.032136 2.377705 1.349615 2.676887 7.310075 19 N 6.058966 2.444720 2.819643 1.345232 5.172339 20 N 6.058463 1.383139 2.561806 2.293735 5.483996 21 N 4.426081 2.207273 3.529216 1.384249 3.553588 22 O 3.632512 6.462563 7.545434 5.174798 2.385745 23 O 4.681768 4.710436 5.477660 3.315387 3.608060 24 O 7.776184 10.897347 12.261487 10.723487 7.829265 25 O 7.015755 10.507842 11.855690 10.402011 7.477204 26 O 2.400122 4.469585 5.823523 3.639772 1.434891 27 S 1.848549 6.612229 7.942099 6.102621 2.794449 28 H 2.996777 8.022599 9.189950 7.542752 4.482011 29 H 2.979780 8.888399 10.164039 8.270154 4.319529 30 H 3.799292 8.604263 9.863424 8.261831 5.063717 31 H 7.925726 3.758968 3.272906 3.213328 7.099774 32 H 4.557356 3.178340 4.555248 3.236811 4.006776 33 H 4.575214 7.802924 9.163911 7.647279 4.990095 34 H 4.633931 9.146861 10.519302 8.813369 5.338859 35 H 2.933394 8.278928 9.668162 7.599640 3.332912 36 H 3.090371 6.912712 8.325470 6.358105 2.896423 37 H 1.094470 7.447105 8.691237 6.529766 2.181935 38 H 1.094798 6.061783 7.224539 5.235603 2.182155 39 H 2.168676 6.459407 7.777312 5.474865 1.095083 40 H 2.610783 6.440444 7.474127 5.205430 2.214211 41 H 3.343393 4.179598 5.123475 3.004951 2.835562 42 H 4.197043 4.082680 5.272000 3.012151 2.790166 43 H 5.485685 9.731185 11.144275 9.264036 5.585170 44 H 9.569732 3.324471 2.037285 4.421756 8.997476 45 H 8.677390 2.642732 2.052234 4.012574 8.171849 46 H 6.307986 9.014340 10.385910 8.675160 5.907699 47 H 5.984888 8.037875 9.392154 7.900996 5.710461 48 H 4.408824 6.306232 7.258685 4.955584 3.158500 49 H 5.307838 4.021445 4.626210 2.656020 4.283596 50 H 8.579211 11.618675 12.964263 11.516031 8.712678 11 12 13 14 15 11 C 0.000000 12 C 1.541958 0.000000 13 C 2.380304 1.544391 0.000000 14 C 6.991211 7.717168 6.787630 0.000000 15 C 8.477144 9.149380 8.170553 1.536671 0.000000 16 N 8.103557 6.653714 6.037075 11.144636 12.068210 17 N 6.670292 7.235763 6.123394 1.462520 2.533078 18 N 6.882623 5.343755 5.163051 11.336388 12.480111 19 N 4.554660 3.024828 3.088997 9.751784 11.050530 20 N 5.889772 4.723088 3.652919 8.072399 9.040314 21 N 3.699080 2.519895 1.450829 7.387497 8.633035 22 O 1.406015 2.422068 2.988307 7.213754 8.745258 23 O 2.388572 1.393571 2.482153 8.871781 10.335164 24 O 9.284588 9.958078 8.903036 2.378124 1.347811 25 O 9.008361 9.640629 8.711217 2.440681 1.209744 26 O 2.403968 2.346693 1.431580 5.509291 6.887706 27 S 4.193249 4.734456 4.311978 4.155149 5.287085 28 H 5.461284 6.035754 6.085865 5.854043 6.676262 29 H 5.420092 6.367846 6.356843 4.827459 5.716061 30 H 6.352118 6.981042 6.678634 4.538207 5.105196 31 H 6.261496 4.784880 5.116425 11.814491 13.108304 32 H 4.873980 4.201514 2.838192 5.961648 6.994429 33 H 6.532989 6.974944 6.037275 2.158193 2.760188 34 H 6.829409 7.590678 6.930033 2.161721 2.652782 35 H 4.693032 5.740751 5.314726 2.883537 4.233954 36 H 4.389021 5.057827 4.203209 2.660220 4.124229 37 H 2.944661 4.093452 4.399473 5.529379 6.850825 38 H 2.752958 3.234611 3.604346 6.315926 7.574907 39 H 2.152209 3.226455 2.964215 4.931380 6.448961 40 H 1.100966 2.200458 3.335906 7.537641 8.994842 41 H 2.183617 1.101335 2.157394 8.054543 9.419881 42 H 2.744802 2.172529 1.097615 6.840831 8.253523 43 H 6.977388 7.889756 7.101420 1.098741 2.124109 44 H 8.889430 7.400366 6.893894 12.152755 13.076002 45 H 8.352121 6.981955 6.193870 10.718418 11.543853 46 H 7.226163 7.845832 6.736895 2.051228 2.844645 47 H 7.133530 7.507394 6.266692 2.056906 2.672148 48 H 1.916516 2.377970 3.134829 8.095167 9.623752 49 H 3.244612 1.922865 2.680688 9.389772 10.810351 50 H 10.188953 10.840485 9.773543 3.223326 1.885701 16 17 18 19 20 16 N 0.000000 17 N 10.356713 0.000000 18 N 2.318186 10.555457 0.000000 19 N 4.163182 9.021364 2.408266 0.000000 20 N 3.077622 7.314881 3.720026 3.589645 0.000000 21 N 4.627533 6.671341 4.039625 2.459655 2.259424 22 O 8.813482 6.749612 7.483764 5.093285 6.638842 23 O 6.814676 8.281531 5.126582 2.736475 5.374117 24 O 12.763712 2.840223 13.201378 11.783123 9.760536 25 O 12.310121 3.555538 12.834055 11.503649 9.336016 26 O 6.858611 5.024279 6.303039 4.385142 4.102883 27 S 8.752919 4.494458 8.593551 6.937917 5.906880 28 H 9.947755 6.571873 9.744428 8.217640 7.456876 29 H 11.007201 5.718873 10.699823 8.923141 8.277565 30 H 10.518658 5.481959 10.588862 9.120826 7.790258 31 H 4.372656 11.065498 2.055284 2.062900 5.120036 32 H 5.202431 5.242669 5.515631 4.516211 2.125485 33 H 9.710113 2.719332 10.091258 8.741481 6.704044 34 H 11.165421 3.402160 11.336435 9.774797 8.166172 35 H 10.563107 3.436104 10.247200 8.323891 7.585617 36 H 9.160905 2.459210 9.006587 7.230769 6.119587 37 H 9.741260 5.844001 8.996911 6.936884 7.144957 38 H 8.236393 6.458338 7.542099 5.680456 5.848317 39 H 8.873093 4.632836 8.108194 5.941110 6.144989 40 H 8.715065 7.397043 7.405595 5.119592 6.641629 41 H 6.347975 7.701006 5.097545 3.001669 4.577691 42 H 6.432637 6.002839 5.507823 3.434047 4.131333 43 H 11.879776 2.068519 11.894730 10.150891 8.803334 44 H 1.009518 11.355573 2.503923 4.712799 4.083357 45 H 1.008540 9.939552 3.240051 4.782559 2.813295 46 H 11.039531 1.017443 11.195855 9.627918 8.040144 47 H 9.919693 1.019413 10.329629 8.997077 6.924134 48 H 8.565522 7.543726 7.042351 4.645373 6.673843 49 H 5.970645 8.732873 4.171063 1.821164 4.878492 50 H 13.400225 3.761143 13.950079 12.611807 10.434422 21 22 23 24 25 21 N 0.000000 22 O 4.406614 0.000000 23 O 3.250038 2.632779 0.000000 24 O 9.381275 9.385438 11.058287 0.000000 25 O 9.076293 9.430644 10.899001 2.260277 0.000000 26 O 2.331156 3.201139 3.594943 7.714172 7.375856 27 S 4.862243 5.146919 6.104531 6.450176 5.404215 28 H 6.533312 6.599912 7.360172 7.971943 6.431428 29 H 7.101537 6.261693 7.642463 6.937467 5.620298 30 H 7.097798 7.310207 8.350428 6.436732 4.724680 31 H 4.490177 6.690157 4.097270 13.832040 13.546738 32 H 2.153146 5.585659 5.206808 7.739291 7.359122 33 H 6.333435 7.148382 8.274354 3.949350 2.818547 34 H 7.479699 7.396646 8.890800 3.951300 2.545262 35 H 6.262011 5.060447 6.914012 5.183855 4.704546 36 H 4.976264 4.737818 6.226106 4.947583 4.753980 37 H 5.441289 3.797910 5.247009 7.884502 7.134494 38 H 4.302372 4.055182 4.524362 8.675348 7.748934 39 H 4.259519 2.353833 4.219621 7.190043 7.086872 40 H 4.516687 2.078684 2.885664 9.878157 9.441130 41 H 2.641648 3.352364 2.084871 10.334636 9.782420 42 H 2.103846 2.806012 2.630180 8.838098 8.925932 43 H 7.880309 7.063694 8.985573 2.685383 3.038824 44 H 5.519420 9.575909 7.434218 13.765046 13.311962 45 H 4.747526 9.091541 7.304000 12.223327 11.743236 46 H 7.348752 7.122587 8.792242 2.678336 4.008159 47 H 6.596639 7.302322 8.567261 2.934535 3.542820 48 H 4.428970 0.976315 2.047521 10.236190 10.318936 49 H 2.985136 3.575694 0.996059 11.532215 11.345844 50 H 10.187071 10.332687 11.966935 0.976454 2.318831 26 27 28 29 30 26 O 0.000000 27 S 2.928716 0.000000 28 H 4.896749 2.390576 0.000000 29 H 5.043830 2.435813 1.797533 0.000000 30 H 5.316843 2.394893 1.780474 1.797844 0.000000 31 H 6.424662 8.898704 9.961519 10.776987 11.002749 32 H 2.596622 4.130518 6.056850 6.564937 6.112650 33 H 4.697966 2.875712 4.473283 4.082769 3.161972 34 H 5.508703 3.118864 4.074078 3.119597 2.527601 35 H 3.975595 2.413759 3.955671 2.681533 3.402240 36 H 2.900982 2.374031 4.644552 3.957312 4.109332 37 H 3.354497 2.427744 3.037421 2.553268 3.850801 38 H 2.752550 2.366406 2.845181 3.407030 4.057669 39 H 2.080617 3.118412 4.973233 4.414390 5.268653 40 H 3.255278 4.431068 5.214118 5.226650 6.333576 41 H 2.699618 4.620684 5.577307 6.200294 6.701717 42 H 2.082012 4.982405 6.927704 6.980986 7.376752 43 H 5.837484 4.507333 6.076198 4.775578 4.854080 44 H 7.783755 9.707147 10.824395 11.927585 11.455238 45 H 6.846860 8.538478 9.775721 10.832244 10.198729 46 H 5.739059 5.413825 7.477636 6.495312 6.382772 47 H 5.228820 4.782769 6.867703 6.236301 5.731252 48 H 3.730352 5.948473 7.351199 7.143778 8.153211 49 H 3.973145 6.575959 7.830674 8.276287 8.823363 50 H 8.569362 7.160006 8.525554 7.536259 6.899116 31 32 33 34 35 31 H 0.000000 32 H 6.447802 0.000000 33 H 10.772707 4.704833 0.000000 34 H 11.801320 6.151693 1.760425 0.000000 35 H 10.326035 5.575262 3.094903 2.515400 0.000000 36 H 9.285941 4.034870 2.555586 3.078190 1.790518 37 H 8.738103 5.606953 4.990330 4.658337 2.751943 38 H 7.430333 4.660452 5.219107 5.363071 3.951370 39 H 7.873682 4.481382 4.844246 5.064958 2.813200 40 H 6.648423 5.703284 7.020898 7.110686 4.982724 41 H 4.654390 4.263446 7.047019 7.657987 6.020749 42 H 5.355803 3.298377 6.397842 7.298931 5.558485 43 H 12.204073 6.677994 3.063560 2.513245 2.662967 44 H 4.479129 6.206539 10.713845 12.160873 11.533675 45 H 5.273220 4.884226 9.233158 10.759647 10.363910 46 H 11.647252 6.015409 3.693151 4.174669 4.068759 47 H 11.021364 4.930606 2.669509 3.769842 4.183954 48 H 6.049753 5.906215 7.972894 8.314183 6.017082 49 H 3.119268 5.100453 8.653474 9.419357 7.597196 50 H 14.657007 8.457030 4.530489 4.481616 6.001726 36 37 38 39 40 36 H 0.000000 37 H 3.489448 0.000000 38 H 4.033998 1.790426 0.000000 39 H 2.436222 2.451399 3.081295 0.000000 40 H 5.025400 2.715193 2.571658 2.838718 0.000000 41 H 5.435105 4.108277 2.839372 3.838483 2.427387 42 H 4.348605 4.966623 4.483918 3.055524 3.814458 43 H 2.945385 5.413420 6.481962 4.860458 7.456972 44 H 10.148457 10.617951 9.081795 9.775718 9.461202 45 H 8.911165 9.761976 8.286792 8.895268 9.002984 46 H 3.244356 6.535909 7.277659 5.153739 7.980536 47 H 2.984982 6.431035 6.806946 5.222195 7.906684 48 H 5.588003 4.641281 4.667186 3.264713 2.485599 49 H 6.757390 5.987768 5.043606 4.962676 3.744263 50 H 5.826206 8.683076 9.441031 8.111065 10.760125 41 42 43 44 45 41 H 0.000000 42 H 3.057565 0.000000 43 H 8.295013 7.090445 0.000000 44 H 7.073455 7.263133 12.882283 0.000000 45 H 6.682797 6.600696 11.517664 1.747897 0.000000 46 H 8.407649 6.471903 2.278877 12.026302 10.634895 47 H 7.913795 6.180589 2.920005 10.916667 9.423497 48 H 3.352090 2.859773 7.979861 9.258308 8.939840 49 H 2.308881 2.874229 9.598032 6.532655 6.534007 50 H 11.173366 9.741868 3.544446 14.397669 12.811406 46 47 48 49 50 46 H 0.000000 47 H 1.628924 0.000000 48 H 7.895541 8.040052 0.000000 49 H 9.269546 8.914121 2.982571 0.000000 50 H 3.621296 3.719226 11.187380 12.421230 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.040388 1.401177 2.985024 2 6 0 -5.821776 -0.102743 -0.191931 3 6 0 -1.755757 -1.696811 -0.037881 4 6 0 4.329865 -0.399920 0.486186 5 6 0 3.232971 0.633799 0.225655 6 6 0 0.977059 2.165029 1.201858 7 6 0 -3.861664 -1.884491 0.161076 8 6 0 -5.211457 -2.263745 0.348839 9 6 0 -3.642077 -0.555757 -0.204092 10 6 0 0.321936 1.994741 -0.168742 11 6 0 -0.845982 2.979625 -0.404669 12 6 0 -2.087540 2.078395 -0.249896 13 6 0 -1.540970 0.733787 -0.777565 14 6 0 5.098394 -0.676441 -0.822530 15 6 0 6.283070 -1.605816 -0.515671 16 7 0 -5.571404 -3.509366 0.704841 17 7 0 4.182930 -1.154423 -1.858110 18 7 0 -6.175739 -1.338104 0.162264 19 7 0 -4.586749 0.381244 -0.402269 20 7 0 -2.670716 -2.580333 0.263636 21 7 0 -2.267770 -0.434163 -0.316523 22 8 0 -0.746308 3.454478 -1.724312 23 8 0 -3.134531 2.625008 -0.989533 24 8 0 6.882973 -2.011356 -1.652442 25 8 0 6.637167 -1.935394 0.593146 26 8 0 -0.213654 0.665774 -0.245562 27 16 0 2.040485 0.713016 1.623664 28 1 0 2.359073 1.632739 3.807116 29 1 0 3.572361 2.298211 2.659857 30 1 0 3.742188 0.629393 3.306734 31 1 0 -6.637223 0.599673 -0.343944 32 1 0 -0.691770 -1.880435 -0.070434 33 1 0 3.892790 -1.342045 0.839182 34 1 0 5.036675 -0.068894 1.251141 35 1 0 3.628144 1.641599 0.060556 36 1 0 2.639874 0.323147 -0.640129 37 1 0 1.593370 3.068569 1.242352 38 1 0 0.231046 2.190213 2.002739 39 1 0 1.057866 2.147081 -0.965238 40 1 0 -0.851809 3.807113 0.321524 41 1 0 -2.337055 1.951730 0.815298 42 1 0 -1.507179 0.757767 -1.874398 43 1 0 5.532836 0.263435 -1.190125 44 1 0 -6.551727 -3.728954 0.804216 45 1 0 -4.877288 -4.229419 0.834760 46 1 0 4.626058 -1.102949 -2.772537 47 1 0 3.951628 -2.135966 -1.708858 48 1 0 -1.663974 3.609558 -2.019323 49 1 0 -3.901903 1.999185 -0.881737 50 1 0 7.630457 -2.586061 -1.398583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754668 0.0750045 0.0663282 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2728.5307992116 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02383654 A.U. after 12 cycles Convg = 0.7573D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000997620 RMS 0.000204991 Step number 20 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00068 0.00232 0.00250 0.00306 0.00316 Eigenvalues --- 0.00350 0.00464 0.00617 0.00683 0.00785 Eigenvalues --- 0.01242 0.01424 0.01766 0.01872 0.02092 Eigenvalues --- 0.02139 0.02223 0.02293 0.02354 0.02372 Eigenvalues --- 0.02565 0.02701 0.02826 0.02882 0.03298 Eigenvalues --- 0.03539 0.03817 0.03959 0.04016 0.04124 Eigenvalues --- 0.04201 0.04245 0.04355 0.04433 0.04495 Eigenvalues --- 0.04781 0.04841 0.05101 0.05194 0.05227 Eigenvalues --- 0.05454 0.05477 0.05634 0.06116 0.06250 Eigenvalues --- 0.06524 0.06573 0.07222 0.07344 0.07705 Eigenvalues --- 0.07744 0.07779 0.09134 0.09222 0.09572 Eigenvalues --- 0.11460 0.11850 0.12609 0.12660 0.13589 Eigenvalues --- 0.13894 0.14219 0.15501 0.15918 0.15951 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16024 Eigenvalues --- 0.16052 0.16119 0.16486 0.16875 0.17572 Eigenvalues --- 0.17759 0.17948 0.19067 0.20079 0.20839 Eigenvalues --- 0.22033 0.22462 0.23024 0.23653 0.23866 Eigenvalues --- 0.24264 0.24900 0.24999 0.25026 0.25147 Eigenvalues --- 0.25690 0.25799 0.26015 0.26613 0.26906 Eigenvalues --- 0.27724 0.28247 0.28267 0.28889 0.29291 Eigenvalues --- 0.33940 0.34106 0.34297 0.34336 0.34361 Eigenvalues --- 0.34410 0.34487 0.34645 0.34662 0.34693 Eigenvalues --- 0.34827 0.34856 0.34872 0.34917 0.35134 Eigenvalues --- 0.36401 0.36988 0.38609 0.39243 0.39855 Eigenvalues --- 0.41207 0.41864 0.43172 0.43981 0.44019 Eigenvalues --- 0.44091 0.44606 0.47155 0.50050 0.50928 Eigenvalues --- 0.51007 0.51545 0.52067 0.52953 0.53843 Eigenvalues --- 0.55223 0.55773 0.61234 0.62833 0.64628 Eigenvalues --- 0.72329 0.81371 0.85064 0.978301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.127 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12709 0.10795 -0.64990 0.53343 -0.08165 DIIS coeff's: -0.01870 0.01464 -0.08970 0.12498 -0.06814 Cosine: 0.624 > 0.500 Length: 1.729 GDIIS step was calculated using 10 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.08189803 RMS(Int)= 0.00043774 Iteration 2 RMS(Cart)= 0.00166820 RMS(Int)= 0.00004534 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00004534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44670 0.00006 -0.00038 -0.00031 -0.00069 3.44601 R2 2.06460 0.00004 0.00008 0.00017 0.00025 2.06485 R3 2.06439 0.00003 0.00005 0.00012 0.00017 2.06456 R4 2.06289 0.00000 0.00005 -0.00015 -0.00010 2.06280 R5 2.51899 -0.00002 -0.00004 0.00008 0.00003 2.51901 R6 2.53799 0.00010 0.00010 0.00001 0.00011 2.53810 R7 2.05403 0.00007 0.00009 0.00025 0.00035 2.05437 R8 2.47018 0.00012 0.00014 0.00034 0.00047 2.47064 R9 2.62806 0.00013 -0.00009 -0.00010 -0.00019 2.62787 R10 2.04129 0.00011 0.00004 0.00023 0.00027 2.04157 R11 2.89050 -0.00007 -0.00010 0.00014 0.00004 2.89053 R12 2.91523 -0.00017 -0.00014 -0.00030 -0.00045 2.91478 R13 2.07288 0.00019 0.00002 0.00048 0.00050 2.07339 R14 2.06518 -0.00005 0.00001 -0.00019 -0.00018 2.06500 R15 3.47562 -0.00014 -0.00080 -0.00144 -0.00225 3.47338 R16 2.06930 0.00011 0.00012 0.00027 0.00039 2.06968 R17 2.06824 0.00004 0.00000 -0.00027 -0.00027 2.06797 R18 2.88870 0.00018 0.00064 0.00169 0.00232 2.89103 R19 3.49325 0.00028 0.00027 0.00003 0.00030 3.49355 R20 2.06825 -0.00008 -0.00003 -0.00017 -0.00020 2.06805 R21 2.06887 -0.00018 -0.00004 -0.00031 -0.00036 2.06851 R22 2.67316 0.00011 0.00007 0.00018 0.00025 2.67342 R23 2.63690 -0.00010 -0.00012 -0.00011 -0.00023 2.63667 R24 2.61375 0.00007 -0.00002 0.00001 -0.00002 2.61373 R25 2.54087 -0.00007 0.00002 0.00014 0.00016 2.54103 R26 2.55040 0.00005 0.00012 -0.00013 -0.00001 2.55039 R27 2.54212 -0.00020 0.00012 -0.00028 -0.00016 2.54196 R28 2.61585 0.00048 -0.00014 0.00006 -0.00007 2.61578 R29 2.92126 0.00010 -0.00105 -0.00228 -0.00335 2.91791 R30 2.71155 0.00031 0.00039 0.00166 0.00204 2.71359 R31 2.06941 0.00021 -0.00019 0.00034 0.00015 2.06956 R32 2.91388 0.00003 0.00047 -0.00061 -0.00014 2.91374 R33 2.65698 0.00050 0.00021 0.00123 0.00144 2.65842 R34 2.08052 -0.00005 -0.00019 0.00019 0.00000 2.08053 R35 2.91848 0.00090 0.00103 0.00120 0.00226 2.92073 R36 2.63347 -0.00044 0.00019 -0.00224 -0.00205 2.63141 R37 2.08122 0.00012 0.00016 0.00074 0.00089 2.08211 R38 2.74167 0.00004 0.00045 0.00086 0.00132 2.74298 R39 2.70529 -0.00002 -0.00030 -0.00024 -0.00053 2.70477 R40 2.07419 -0.00019 -0.00045 -0.00047 -0.00092 2.07328 R41 2.90389 0.00030 0.00016 0.00033 0.00049 2.90438 R42 2.76376 0.00002 -0.00019 0.00020 0.00000 2.76377 R43 2.07632 0.00004 0.00007 0.00017 0.00024 2.07656 R44 2.54699 -0.00012 -0.00005 -0.00066 -0.00071 2.54628 R45 2.28608 0.00037 0.00015 0.00034 0.00050 2.28658 R46 1.90771 0.00011 0.00007 0.00029 0.00036 1.90807 R47 1.90586 0.00012 0.00005 0.00031 0.00036 1.90622 R48 1.92269 0.00010 -0.00001 0.00023 0.00023 1.92292 R49 1.92641 0.00015 0.00002 0.00036 0.00037 1.92679 R50 1.84497 0.00098 0.00002 0.00143 0.00145 1.84642 R51 1.88228 -0.00032 0.00024 -0.00037 -0.00014 1.88214 R52 1.84523 0.00051 0.00003 0.00059 0.00062 1.84585 A1 1.87520 0.00007 -0.00046 -0.00001 -0.00047 1.87474 A2 1.93329 0.00002 0.00003 0.00138 0.00140 1.93470 A3 1.88143 -0.00017 0.00007 -0.00018 -0.00011 1.88132 A4 1.93222 -0.00000 0.00009 -0.00072 -0.00063 1.93159 A5 1.90604 0.00002 0.00013 -0.00057 -0.00044 1.90560 A6 1.93392 0.00006 0.00013 0.00009 0.00022 1.93414 A7 2.23924 -0.00020 -0.00038 0.00004 -0.00037 2.23888 A8 2.02289 0.00010 0.00015 0.00016 0.00028 2.02317 A9 2.02094 0.00011 0.00027 -0.00005 0.00019 2.02114 A10 1.98470 0.00004 -0.00014 0.00018 0.00005 1.98475 A11 2.19137 -0.00006 0.00007 -0.00044 -0.00037 2.19100 A12 2.10707 0.00001 0.00007 0.00027 0.00033 2.10740 A13 1.91123 0.00005 -0.00007 0.00101 0.00094 1.91217 A14 1.92785 0.00003 -0.00047 0.00038 -0.00009 1.92777 A15 1.95878 -0.00013 0.00029 -0.00165 -0.00136 1.95741 A16 1.89394 -0.00003 0.00008 0.00070 0.00078 1.89472 A17 1.90276 0.00007 0.00021 -0.00055 -0.00034 1.90242 A18 1.86775 0.00001 -0.00003 0.00014 0.00011 1.86786 A19 1.94399 -0.00012 -0.00131 -0.00046 -0.00177 1.94223 A20 1.97020 -0.00005 0.00007 -0.00039 -0.00033 1.96988 A21 1.90872 0.00019 0.00131 0.00170 0.00300 1.91172 A22 1.88488 0.00013 0.00023 0.00306 0.00329 1.88817 A23 1.83606 -0.00010 -0.00067 -0.00234 -0.00301 1.83305 A24 1.91508 -0.00006 0.00033 -0.00174 -0.00142 1.91367 A25 1.94296 -0.00031 -0.00002 -0.00193 -0.00195 1.94101 A26 1.94601 0.00025 -0.00012 0.00043 0.00030 1.94631 A27 1.94597 -0.00001 0.00028 0.00152 0.00180 1.94777 A28 1.89238 0.00000 0.00043 0.00089 0.00131 1.89370 A29 1.81641 0.00016 -0.00031 -0.00012 -0.00044 1.81596 A30 1.91522 -0.00010 -0.00024 -0.00084 -0.00109 1.91414 A31 2.02661 0.00006 -0.00014 -0.00014 -0.00029 2.02632 A32 2.31433 -0.00014 0.00018 0.00018 0.00034 2.31467 A33 1.94224 0.00008 -0.00001 -0.00007 -0.00009 1.94215 A34 2.14000 -0.00005 -0.00008 -0.00007 -0.00016 2.13984 A35 2.07092 0.00006 0.00014 -0.00004 0.00011 2.07103 A36 2.07226 -0.00001 -0.00006 0.00011 0.00005 2.07231 A37 2.20348 -0.00021 -0.00005 0.00031 0.00025 2.20372 A38 1.83500 0.00001 0.00003 0.00024 0.00028 1.83527 A39 2.24470 0.00020 0.00004 -0.00053 -0.00052 2.24418 A40 1.97105 0.00035 0.00005 0.00239 0.00253 1.97358 A41 1.88719 -0.00022 0.00011 0.00074 0.00093 1.88813 A42 1.92691 -0.00007 -0.00082 -0.00078 -0.00165 1.92526 A43 1.87539 0.00005 0.00046 -0.00096 -0.00069 1.87470 A44 1.88398 -0.00005 0.00083 0.00208 0.00294 1.88692 A45 1.91851 -0.00006 -0.00064 -0.00368 -0.00429 1.91422 A46 1.79326 0.00014 0.00031 0.00041 0.00043 1.79370 A47 1.88058 0.00010 -0.00056 -0.00127 -0.00176 1.87882 A48 1.96296 -0.00015 -0.00047 0.00010 -0.00028 1.96268 A49 1.92696 -0.00003 -0.00045 0.00056 0.00017 1.92713 A50 1.94854 -0.00000 0.00104 -0.00059 0.00055 1.94908 A51 1.94509 -0.00004 0.00001 0.00074 0.00077 1.94586 A52 1.76156 -0.00011 -0.00011 -0.00128 -0.00155 1.76001 A53 1.89907 -0.00027 0.00034 -0.00064 -0.00020 1.89887 A54 1.92487 0.00008 0.00081 -0.00005 0.00077 1.92564 A55 2.01092 0.00038 -0.00001 0.00163 0.00167 2.01259 A56 1.88652 -0.00013 0.00000 -0.00093 -0.00090 1.88561 A57 1.96951 0.00003 -0.00086 0.00099 0.00007 1.96958 A58 1.99876 0.00070 0.00078 -0.00109 -0.00025 1.99851 A59 1.81576 0.00001 0.00179 0.00084 0.00249 1.81825 A60 1.91060 0.00020 0.00073 0.00383 0.00454 1.91513 A61 1.88402 -0.00022 0.00024 0.00121 0.00155 1.88558 A62 1.92897 -0.00049 -0.00177 -0.00312 -0.00493 1.92404 A63 1.92181 -0.00020 -0.00168 -0.00153 -0.00320 1.91861 A64 1.89977 0.00026 0.00016 0.00088 0.00104 1.90081 A65 1.92564 -0.00018 -0.00034 0.00039 0.00005 1.92568 A66 1.90442 -0.00003 -0.00019 -0.00103 -0.00122 1.90321 A67 2.01120 -0.00001 0.00054 0.00081 0.00135 2.01255 A68 1.85389 -0.00009 -0.00010 -0.00106 -0.00115 1.85274 A69 1.86520 0.00005 -0.00012 -0.00019 -0.00030 1.86490 A70 1.93552 0.00000 0.00019 0.00030 0.00050 1.93602 A71 2.18152 -0.00006 -0.00002 -0.00066 -0.00069 2.18083 A72 2.16615 0.00006 -0.00017 0.00036 0.00019 2.16634 A73 2.08006 0.00004 -0.00001 -0.00004 -0.00016 2.07990 A74 2.10747 -0.00004 -0.00009 -0.00036 -0.00056 2.10690 A75 2.09481 -0.00000 -0.00000 -0.00020 -0.00032 2.09449 A76 1.92541 -0.00010 0.00002 -0.00082 -0.00080 1.92461 A77 1.93161 -0.00021 -0.00014 -0.00188 -0.00202 1.92959 A78 1.85367 0.00008 0.00001 -0.00083 -0.00082 1.85285 A79 2.07445 -0.00005 0.00012 0.00002 0.00014 2.07460 A80 1.95161 0.00034 0.00033 -0.00015 0.00019 1.95180 A81 1.81888 0.00001 0.00001 -0.00012 -0.00011 1.81878 A82 1.84367 -0.00014 0.00012 -0.00027 -0.00018 1.84349 A83 2.22702 -0.00088 0.00035 -0.00027 0.00000 2.22702 A84 2.20667 0.00100 -0.00033 -0.00035 -0.00076 2.20591 A85 1.84483 0.00051 -0.00135 0.00277 0.00142 1.84626 A86 1.84931 0.00039 0.00092 0.00006 0.00098 1.85028 A87 1.87396 0.00026 0.00012 0.00077 0.00088 1.87484 A88 1.89861 0.00002 0.00156 0.00187 0.00302 1.90163 A89 1.80097 -0.00007 -0.00038 0.00358 0.00318 1.80415 A90 1.76127 0.00004 0.00011 0.00088 0.00097 1.76224 A91 1.80635 0.00039 0.00224 0.00438 0.00661 1.81296 D1 2.98175 0.00022 -0.00157 -0.00848 -0.01004 2.97170 D2 1.11746 -0.00018 -0.00388 -0.01437 -0.01825 1.09921 D3 0.86929 0.00017 -0.00140 -0.00841 -0.00981 0.85948 D4 -0.99500 -0.00024 -0.00371 -0.01430 -0.01801 -1.01301 D5 -1.24921 0.00019 -0.00162 -0.00924 -0.01086 -1.26008 D6 -3.11350 -0.00021 -0.00393 -0.01514 -0.01907 -3.13257 D7 0.00118 -0.00034 -0.00227 -0.00303 -0.00529 -0.00412 D8 3.12602 0.00056 0.00444 0.00877 0.01321 3.13923 D9 -0.00673 0.00038 0.00322 0.00425 0.00746 0.00073 D10 -3.13159 -0.00052 -0.00348 -0.00755 -0.01102 3.14057 D11 0.01804 0.00006 0.00233 -0.00439 -0.00207 0.01597 D12 -3.13424 -0.00002 0.00200 -0.00302 -0.00103 -3.13527 D13 -0.02430 -0.00005 -0.00036 -0.00033 -0.00070 -0.02499 D14 -3.05506 0.00001 -0.00022 0.00812 0.00786 -3.04720 D15 3.12741 0.00003 -0.00005 -0.00163 -0.00168 3.12574 D16 0.09665 0.00009 0.00009 0.00682 0.00688 0.10353 D17 2.90767 -0.00005 0.00002 0.00606 0.00608 2.91375 D18 -1.25154 0.00000 -0.00059 0.00943 0.00883 -1.24271 D19 0.88571 0.00003 0.00080 0.00816 0.00897 0.89468 D20 0.82282 -0.00006 0.00025 0.00433 0.00458 0.82741 D21 2.94680 -0.00001 -0.00036 0.00769 0.00733 2.95413 D22 -1.19913 0.00002 0.00104 0.00643 0.00747 -1.19167 D23 -1.25989 -0.00001 0.00042 0.00498 0.00540 -1.25449 D24 0.86409 0.00004 -0.00019 0.00834 0.00815 0.87224 D25 3.00134 0.00006 0.00120 0.00708 0.00828 3.00962 D26 3.04296 -0.00005 0.00177 -0.00876 -0.00699 3.03597 D27 -1.01731 -0.00000 0.00234 -0.00681 -0.00447 -1.02178 D28 1.02690 -0.00007 0.00189 -0.00742 -0.00553 1.02137 D29 -1.13463 -0.00001 0.00121 -0.00726 -0.00605 -1.14069 D30 1.08828 0.00004 0.00178 -0.00531 -0.00353 1.08475 D31 3.13249 -0.00002 0.00133 -0.00592 -0.00459 3.12790 D32 0.89382 0.00003 0.00133 -0.00701 -0.00568 0.88814 D33 3.11673 0.00008 0.00190 -0.00506 -0.00316 3.11357 D34 -1.12224 0.00002 0.00145 -0.00568 -0.00422 -1.12646 D35 1.17628 -0.00012 -0.00833 0.00974 0.00141 1.17769 D36 3.00618 0.00002 -0.00764 0.01313 0.00550 3.01168 D37 -0.99651 -0.00007 -0.00769 0.00840 0.00069 -0.99582 D38 0.83339 0.00007 -0.00701 0.01179 0.00478 0.83818 D39 -3.04080 -0.00000 -0.00784 0.01014 0.00229 -3.03850 D40 -1.21089 0.00013 -0.00715 0.01353 0.00639 -1.20451 D41 2.87765 -0.00007 -0.01201 -0.02510 -0.03718 2.84047 D42 0.80486 -0.00019 -0.01271 -0.02585 -0.03848 0.76638 D43 -1.29454 0.00006 -0.01149 -0.02134 -0.03284 -1.32738 D44 -1.28974 -0.00010 -0.01156 -0.02501 -0.03664 -1.32638 D45 2.92066 -0.00023 -0.01226 -0.02576 -0.03795 2.88272 D46 0.82126 0.00003 -0.01105 -0.02125 -0.03230 0.78896 D47 0.85763 -0.00006 -0.01177 -0.02469 -0.03653 0.82110 D48 -1.21515 -0.00019 -0.01247 -0.02543 -0.03783 -1.25298 D49 2.96863 0.00007 -0.01126 -0.02093 -0.03219 2.93644 D50 2.85490 0.00009 -0.01292 -0.02089 -0.03380 2.82110 D51 0.99487 0.00005 -0.01315 -0.02616 -0.03932 0.95555 D52 0.70807 -0.00003 -0.01304 -0.02078 -0.03381 0.67426 D53 -1.15197 -0.00008 -0.01327 -0.02605 -0.03932 -1.19129 D54 -1.32997 0.00000 -0.01279 -0.02015 -0.03293 -1.36291 D55 3.09318 -0.00004 -0.01301 -0.02543 -0.03845 3.05473 D56 -3.13846 0.00001 0.00144 -0.00241 -0.00097 -3.13943 D57 0.00383 0.00003 0.00037 -0.00085 -0.00049 0.00333 D58 0.00684 0.00002 -0.00021 0.00682 0.00660 0.01345 D59 -3.13405 0.00004 -0.00128 0.00838 0.00708 -3.12697 D60 -0.01070 0.00004 0.00085 0.00254 0.00341 -0.00729 D61 3.13518 0.00003 0.00199 -0.00061 0.00137 3.13655 D62 3.12796 0.00003 0.00216 -0.00474 -0.00257 3.12540 D63 -0.00934 0.00002 0.00330 -0.00790 -0.00461 -0.01395 D64 3.13307 -0.00006 -0.00189 -0.00128 -0.00315 3.12992 D65 -0.00494 -0.00005 -0.00347 0.00761 0.00415 -0.00080 D66 -3.11745 0.00005 0.00189 0.00468 0.00657 -3.11089 D67 -0.02018 -0.00012 -0.00441 -0.01084 -0.01526 -0.03543 D68 0.02344 0.00003 0.00297 0.00313 0.00609 0.02953 D69 3.12072 -0.00014 -0.00334 -0.01240 -0.01574 3.10498 D70 0.00042 0.00010 0.00023 0.00105 0.00128 0.00170 D71 -3.14051 0.00012 -0.00080 0.00254 0.00174 -3.13876 D72 0.01161 -0.00022 -0.00242 -0.00394 -0.00638 0.00523 D73 -3.13528 -0.00021 -0.00377 -0.00004 -0.00385 -3.13913 D74 0.01896 0.00002 -0.00176 0.00488 0.00313 0.02209 D75 3.05142 -0.00020 -0.00175 -0.00343 -0.00523 3.04619 D76 -3.11820 0.00001 -0.00065 0.00162 0.00102 -3.11719 D77 -0.08575 -0.00021 -0.00065 -0.00669 -0.00734 -0.09309 D78 -1.83459 0.00010 0.00728 0.01220 0.01947 -1.81511 D79 2.41354 0.00003 0.00790 0.01190 0.01980 2.43334 D80 0.26300 0.00010 0.00846 0.01180 0.02025 0.28325 D81 0.24505 0.00006 0.00777 0.01390 0.02169 0.26673 D82 -1.79002 -0.00001 0.00840 0.01361 0.02202 -1.76800 D83 2.34263 0.00007 0.00895 0.01350 0.02247 2.36510 D84 2.31338 -0.00001 0.00769 0.01016 0.01782 2.33120 D85 0.27831 -0.00008 0.00832 0.00986 0.01815 0.29647 D86 -1.87222 -0.00001 0.00887 0.00975 0.01860 -1.85362 D87 2.33883 0.00028 -0.01020 -0.01232 -0.02252 2.31631 D88 0.20623 -0.00003 -0.01062 -0.01506 -0.02570 0.18053 D89 -1.83970 0.00003 -0.01152 -0.01501 -0.02650 -1.86620 D90 -0.55926 0.00011 -0.00210 -0.00745 -0.00951 -0.56876 D91 -2.68179 -0.00015 -0.00217 -0.00837 -0.01053 -2.69232 D92 1.43239 -0.00006 -0.00182 -0.00915 -0.01100 1.42139 D93 1.44239 0.00028 -0.00279 -0.00846 -0.01123 1.43116 D94 -0.68015 0.00002 -0.00286 -0.00938 -0.01225 -0.69240 D95 -2.84915 0.00011 -0.00251 -0.01016 -0.01272 -2.86187 D96 -2.66677 0.00020 -0.00226 -0.00751 -0.00971 -2.67648 D97 1.49387 -0.00006 -0.00233 -0.00844 -0.01073 1.48314 D98 -0.67512 0.00003 -0.00198 -0.00922 -0.01120 -0.68633 D99 2.57776 0.00033 -0.00365 0.00463 0.00091 2.57867 D100 0.63198 0.00013 -0.00333 0.00455 0.00124 0.63322 D101 -1.54401 0.00019 -0.00455 0.00436 -0.00015 -1.54416 D102 2.75410 -0.00004 -0.00213 -0.00015 -0.00231 2.75179 D103 0.70178 -0.00014 -0.00401 -0.00160 -0.00567 0.69610 D104 -1.35186 -0.00000 -0.00335 -0.00205 -0.00542 -1.35728 D105 -1.48716 -0.00025 -0.00177 -0.00097 -0.00275 -1.48991 D106 2.74371 -0.00035 -0.00365 -0.00242 -0.00612 2.73759 D107 0.69007 -0.00022 -0.00300 -0.00287 -0.00586 0.68421 D108 0.73374 -0.00003 -0.00297 0.00084 -0.00213 0.73161 D109 -1.31858 -0.00012 -0.00485 -0.00061 -0.00550 -1.32407 D110 2.91097 0.00001 -0.00420 -0.00107 -0.00524 2.90573 D111 3.11354 -0.00012 -0.00343 -0.00796 -0.01147 3.10207 D112 1.15100 -0.00002 -0.00361 -0.00688 -0.01037 1.14063 D113 -1.02730 -0.00019 -0.00272 -0.00782 -0.01058 -1.03787 D114 -2.55187 -0.00004 0.00140 0.00142 0.00288 -2.54899 D115 0.72250 0.00014 0.00148 0.01154 0.01308 0.73557 D116 -0.53886 0.00023 0.00426 0.00263 0.00684 -0.53202 D117 2.73551 0.00041 0.00434 0.01275 0.01704 2.75255 D118 1.56383 -0.00045 0.00132 -0.00035 0.00097 1.56480 D119 -1.44499 -0.00027 0.00140 0.00977 0.01117 -1.43382 D120 -0.57528 0.00015 0.00903 0.01025 0.01936 -0.55591 D121 -2.70543 -0.00056 0.00706 0.01047 0.01754 -2.68789 D122 1.47059 0.00029 0.01004 0.01444 0.02448 1.49507 D123 3.00546 -0.00011 -0.00400 -0.01109 -0.01509 2.99037 D124 -0.13569 -0.00010 -0.00478 -0.01025 -0.01503 -0.15072 D125 0.83212 -0.00007 -0.00408 -0.01291 -0.01699 0.81514 D126 -2.30902 -0.00007 -0.00486 -0.01207 -0.01693 -2.32595 D127 -1.22930 -0.00007 -0.00418 -0.01242 -0.01660 -1.24590 D128 1.91274 -0.00006 -0.00496 -0.01158 -0.01654 1.89620 D129 2.88119 0.00000 0.00000 0.01290 0.01290 2.89409 D130 -1.35564 -0.00009 -0.00005 0.01023 0.01017 -1.34546 D131 -1.24224 0.00020 0.00036 0.01501 0.01537 -1.22688 D132 0.80411 0.00011 0.00030 0.01234 0.01264 0.81675 D133 0.81284 0.00011 0.00047 0.01403 0.01451 0.82735 D134 2.85920 0.00002 0.00042 0.01136 0.01178 2.87098 D135 3.12909 0.00003 -0.00093 -0.00026 -0.00119 3.12790 D136 -0.01295 0.00003 -0.00016 -0.00109 -0.00125 -0.01420 Item Value Threshold Converged? Maximum Force 0.000998 0.002500 YES RMS Force 0.000205 0.001667 YES Maximum Displacement 0.330232 0.010000 NO RMS Displacement 0.082800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.511988 0.000000 3 C 6.416031 4.370070 0.000000 4 C 3.341447 10.046091 6.067404 0.000000 5 C 2.872946 8.993203 5.366736 1.529604 0.000000 6 C 2.833019 7.293018 4.874195 4.286206 2.902717 7 C 8.108599 2.672685 2.123688 8.157217 7.392186 8 C 9.367992 2.309834 3.523473 9.545689 8.793532 9 C 7.627777 2.226434 2.210585 7.861342 6.876492 10 C 4.200447 6.496134 4.236512 4.698517 3.219190 11 C 5.396295 5.863675 4.776461 6.235515 4.740221 12 C 6.088280 4.332034 3.796345 6.859295 5.483319 13 C 5.948319 4.400160 2.550260 6.022649 4.799655 14 C 4.801478 10.798725 6.766811 1.542437 2.509686 15 C 5.638919 12.035517 7.843097 2.505529 3.856840 16 N 10.129031 3.531740 4.289562 10.184518 9.595342 17 N 5.598800 10.017918 6.008516 2.466946 2.909072 18 N 9.990615 1.333004 4.439109 10.394845 9.494019 19 N 8.385020 1.343107 3.530224 8.874938 7.754875 20 N 7.428505 4.034516 1.307409 7.141836 6.569741 21 N 6.481452 3.571542 1.390610 6.509142 5.513676 22 O 6.389468 6.386297 5.504886 6.754391 5.261574 23 O 7.433845 3.916581 4.638254 8.137369 6.741062 24 O 6.922231 12.737518 8.557292 3.699285 4.884099 25 O 5.453366 12.465649 8.233739 2.775616 4.281019 26 O 4.632508 5.666183 2.829555 4.638503 3.392290 27 S 1.823549 8.051704 4.726169 2.785475 1.838031 28 H 1.092674 9.276416 6.541304 4.367510 3.820141 29 H 1.092520 10.105332 7.136249 3.543826 2.968562 30 H 1.091584 10.159127 6.773356 3.069575 3.131909 31 H 10.244748 1.087128 5.403575 10.923323 9.796127 32 H 5.785306 5.430821 1.080351 5.076930 4.513044 33 H 3.590626 9.692278 5.543058 1.097189 2.171728 34 H 3.023262 10.839362 6.942710 1.092752 2.189585 35 H 2.998376 9.541173 6.206584 2.200258 1.095230 36 H 3.803135 8.353864 4.701222 2.157910 1.094322 37 H 2.801050 8.201039 5.947128 4.508077 3.137100 38 H 3.099381 6.828708 4.821730 5.081211 3.823064 39 H 4.470002 7.291959 4.858600 4.405062 2.911905 40 H 5.309639 6.356506 5.591796 6.688098 5.187573 41 H 5.803070 4.183628 3.790240 6.998892 5.688771 42 H 6.678653 4.697978 3.072428 6.332970 5.125700 43 H 4.990360 11.266708 7.435457 2.166289 2.723211 44 H 11.055133 3.830851 5.276837 11.189743 10.584726 45 H 9.906907 4.356018 4.113554 9.770140 9.321027 46 H 6.483328 10.629566 6.740100 3.347750 3.742987 47 H 5.946072 9.888199 5.717892 2.817707 3.451176 48 H 7.221322 5.868089 5.657924 7.630002 6.152826 49 H 7.953006 2.934340 4.357498 8.605989 7.287043 50 H 7.495166 13.537932 9.293339 4.385368 5.688554 6 7 8 9 10 6 C 0.000000 7 C 6.379250 0.000000 8 C 7.643399 1.414710 0.000000 9 C 5.529552 1.395265 2.384310 0.000000 10 C 1.529866 5.715592 7.003315 4.715725 0.000000 11 C 2.564493 5.753089 6.868040 4.514962 1.544089 12 C 3.382207 4.365019 5.387450 3.063665 2.411268 13 C 3.502943 3.622794 4.870993 2.531200 2.333640 14 C 5.407535 8.889848 10.287266 8.598348 5.494036 15 C 6.738779 9.953998 11.318775 9.813441 6.957458 16 N 8.663805 2.420647 1.344655 3.642966 8.112510 17 N 5.549156 8.098320 9.478680 7.834768 5.251213 18 N 8.020796 2.377890 1.349609 2.676730 7.313214 19 N 6.049117 2.444693 2.819456 1.345149 5.175405 20 N 6.042274 1.383127 2.562109 2.293555 5.483637 21 N 4.411787 2.207381 3.529294 1.384210 3.553609 22 O 3.640095 6.458713 7.543151 5.172517 2.383349 23 O 4.672820 4.715377 5.482790 3.320570 3.608237 24 O 7.783838 10.649333 11.999794 10.527503 7.812180 25 O 7.019774 10.311247 11.648496 10.247268 7.464281 26 O 2.402806 4.473363 5.828365 3.643662 1.435969 27 S 1.848708 6.540516 7.869671 6.040684 2.793716 28 H 2.987206 8.023535 9.193950 7.543926 4.476942 29 H 2.991610 8.855259 10.137638 8.250057 4.312249 30 H 3.800175 8.532286 9.790575 8.204900 5.059801 31 H 7.916031 3.759594 3.273307 3.213663 7.103177 32 H 4.540932 3.178503 4.555616 3.236804 4.003854 33 H 4.576837 7.611242 8.965490 7.489842 4.979872 34 H 4.636371 8.990049 10.360244 8.687695 5.320433 35 H 2.947330 8.166339 9.559941 7.508921 3.308754 36 H 3.091771 6.748304 8.161989 6.215876 2.874619 37 H 1.094363 7.439103 8.687095 6.528838 2.183158 38 H 1.094609 6.059457 7.222144 5.230845 2.184383 39 H 2.168625 6.468305 7.787079 5.485714 1.095163 40 H 2.615649 6.447508 7.483681 5.212769 2.212441 41 H 3.322732 4.184681 5.132028 3.012143 2.829644 42 H 4.203718 4.074699 5.261710 3.003769 2.803020 43 H 5.491583 9.540471 10.951463 9.110983 5.558882 44 H 9.556647 3.324646 2.037419 4.421648 9.000047 45 H 8.663696 2.642452 2.052147 4.012096 8.173461 46 H 6.328480 8.782280 10.144639 8.489943 5.904753 47 H 5.988270 7.781354 9.124154 7.691927 5.699738 48 H 4.414953 6.303718 7.257561 4.954228 3.157788 49 H 5.296730 4.025338 4.630842 2.659643 4.282608 50 H 8.586739 11.369761 12.698998 11.320698 8.697176 11 12 13 14 15 11 C 0.000000 12 C 1.541886 0.000000 13 C 2.379649 1.545585 0.000000 14 C 6.983731 7.654217 6.684153 0.000000 15 C 8.469576 9.085594 8.069871 1.536930 0.000000 16 N 8.107046 6.658406 6.037331 10.910013 11.810404 17 N 6.661711 7.165097 6.010663 1.462522 2.534381 18 N 6.888188 5.349894 5.162544 11.150619 12.278218 19 N 4.559646 3.030717 3.088181 9.613941 10.904816 20 N 5.890118 4.725623 3.653507 7.842549 8.798349 21 N 3.698671 2.521286 1.451525 7.229078 8.473124 22 O 1.406778 2.422761 2.980487 7.226635 8.758306 23 O 2.387483 1.392484 2.483593 8.819539 10.280650 24 O 9.276346 9.887330 8.788647 2.378448 1.347434 25 O 9.000888 9.582361 8.624398 2.440715 1.210006 26 O 2.402757 2.349711 1.431301 5.407478 6.794227 27 S 4.186500 4.699691 4.277859 4.154103 5.286105 28 H 5.458087 6.030020 6.087864 5.855695 6.678135 29 H 5.437447 6.372035 6.341282 4.821673 5.705894 30 H 6.352438 6.956677 6.649154 4.546893 5.111823 31 H 6.267540 4.790478 5.115718 11.676198 12.957855 32 H 4.870471 4.200975 2.839202 5.741118 6.775771 33 H 6.516112 6.904833 5.947813 2.158760 2.765044 34 H 6.823052 7.540387 6.851129 2.161191 2.651081 35 H 4.697087 5.708756 5.244336 2.879967 4.229561 36 H 4.370825 4.988242 4.100019 2.667820 4.132635 37 H 2.964494 4.101858 4.402502 5.564461 6.880711 38 H 2.743199 3.217811 3.604591 6.317813 7.576930 39 H 2.152914 3.233373 2.976570 4.945525 6.463718 40 H 1.100968 2.200788 3.337881 7.555539 9.011715 41 H 2.184470 1.101807 2.158106 7.973802 9.336129 42 H 2.750145 2.176552 1.097130 6.754518 8.170384 43 H 6.972084 7.833313 6.997498 1.098866 2.123544 44 H 8.894330 7.406192 6.893892 11.918568 12.816617 45 H 8.355443 6.986830 6.193815 10.466154 11.266115 46 H 7.229410 7.785168 6.627906 2.050772 2.838794 47 H 7.114614 7.422316 6.147502 2.055687 2.676630 48 H 1.918706 2.380658 3.126937 8.093959 9.622554 49 H 3.243894 1.922548 2.678237 9.305890 10.722614 50 H 10.181243 10.770841 9.662996 3.224252 1.886199 16 17 18 19 20 16 N 0.000000 17 N 10.096294 0.000000 18 N 2.318287 10.343784 0.000000 19 N 4.163082 8.862926 2.408118 0.000000 20 N 3.078004 7.062227 3.720242 3.589462 0.000000 21 N 4.627743 6.496568 4.039534 2.459239 2.259582 22 O 8.810427 6.764863 7.483889 5.094582 6.631790 23 O 6.819822 8.220452 5.131768 2.741995 5.378322 24 O 12.465101 2.835057 12.967721 11.616222 9.485369 25 O 12.073552 3.561225 12.649400 11.371449 9.118544 26 O 6.863512 4.918952 6.308407 4.389135 4.105572 27 S 8.676369 4.498922 8.526557 6.882458 5.834092 28 H 9.952355 6.577596 9.750416 8.219381 7.458772 29 H 10.973145 5.718634 10.687694 8.918577 8.229790 30 H 10.437015 5.492983 10.525648 9.073360 7.712417 31 H 4.373133 10.904003 2.055625 2.063223 5.120570 32 H 5.202959 5.005315 5.515828 4.515987 2.125632 33 H 9.492149 2.718318 9.910163 8.602794 6.496175 34 H 10.986989 3.401739 11.197300 9.671000 7.989756 35 H 10.442364 3.434695 10.157367 8.255921 7.453247 36 H 8.986809 2.470407 8.857799 7.109086 5.940669 37 H 9.733357 5.885697 9.000422 6.944459 7.129974 38 H 8.235989 6.457253 7.537671 5.671446 5.851945 39 H 8.881908 4.670000 8.119537 5.953528 6.151298 40 H 8.724760 7.410663 7.417082 5.128454 6.647271 41 H 6.355666 7.610499 5.109803 3.013116 4.579933 42 H 6.422712 5.908495 5.495809 3.424240 4.125035 43 H 11.662872 2.068389 11.727088 10.026968 8.585671 44 H 1.009706 11.094171 2.504043 4.712729 4.083754 45 H 1.008729 9.661099 3.239975 4.782128 2.813329 46 H 10.768416 1.017563 10.980576 9.472317 7.781181 47 H 9.623295 1.019612 10.084831 8.813432 6.643601 48 H 8.563801 7.540240 7.043324 4.647427 6.668263 49 H 5.975353 8.635311 4.176130 1.826174 4.881195 50 H 13.095426 3.758754 13.712725 12.444445 10.159759 21 22 23 24 25 21 N 0.000000 22 O 4.400841 0.000000 23 O 3.253389 2.637684 0.000000 24 O 9.200997 9.400147 10.997578 0.000000 25 O 8.934529 9.441963 10.848248 2.260279 0.000000 26 O 2.332810 3.186799 3.595883 7.608663 7.298344 27 S 4.803391 5.152334 6.073043 6.448051 5.403506 28 H 6.531401 6.597055 7.351073 7.974077 6.432007 29 H 7.071627 6.278138 7.651723 6.931207 5.603156 30 H 7.043231 7.319592 8.328092 6.444235 4.727391 31 H 4.490203 6.694491 4.101794 13.658516 13.408116 32 H 2.153371 5.574939 5.209352 7.496062 7.168389 33 H 6.188370 7.151953 8.209422 3.947134 2.831599 34 H 7.357057 7.405550 8.848995 3.952196 2.538999 35 H 6.163557 5.073787 6.893657 5.182110 4.697213 36 H 4.832665 4.741543 6.168032 4.954711 4.762882 37 H 5.434287 3.824709 5.259839 7.921205 7.154161 38 H 4.299062 4.049304 4.501626 8.675733 7.751602 39 H 4.268729 2.356393 4.231269 7.207200 7.099273 40 H 4.519664 2.079881 2.880084 9.897187 9.454830 41 H 2.641411 3.355351 2.084343 10.243731 9.703360 42 H 2.100585 2.803092 2.634960 8.739864 8.857312 43 H 7.728250 7.076207 8.942545 2.692673 3.032744 44 H 5.519630 9.573566 7.439545 13.462666 13.073659 45 H 4.747488 9.086232 7.308840 11.900663 11.489401 46 H 7.175622 7.150972 8.742804 2.665381 4.005230 47 H 6.406296 7.310461 8.489295 2.931097 3.554077 48 H 4.424322 0.977084 2.054864 10.234610 10.317718 49 H 2.985925 3.576291 0.995988 11.433048 11.265432 50 H 10.009979 10.347639 11.906503 0.976781 2.319716 26 27 28 29 30 26 O 0.000000 27 S 2.906793 0.000000 28 H 4.909175 2.389965 0.000000 29 H 5.023378 2.436618 1.797325 0.000000 30 H 5.297472 2.394442 1.780258 1.798011 0.000000 31 H 6.429332 8.841309 9.963300 10.781112 10.953759 32 H 2.594811 4.066813 6.054814 6.502871 6.042241 33 H 4.623855 2.874700 4.481427 4.082912 3.172984 34 H 5.432055 3.112044 4.074210 3.112346 2.534396 35 H 3.890387 2.415439 3.958033 2.685839 3.415339 36 H 2.788270 2.370411 4.641622 3.956856 4.115735 37 H 3.353241 2.428851 3.000075 2.558193 3.845974 38 H 2.774495 2.366059 2.859942 3.446003 4.069403 39 H 2.078563 3.134091 4.955872 4.386402 5.267266 40 H 3.261043 4.431099 5.214135 5.266103 6.345565 41 H 2.705328 4.566467 5.565865 6.202763 6.662305 42 H 2.079128 4.967699 6.935335 6.970741 7.361014 43 H 5.727467 4.502333 6.072321 4.765783 4.860591 44 H 7.789380 9.632389 10.833081 11.899984 11.376540 45 H 6.851644 8.463300 9.785127 10.792366 10.115775 46 H 5.636190 5.422502 7.485865 6.498710 6.395273 47 H 5.126792 4.780351 6.868008 6.230213 5.734835 48 H 3.718277 5.946838 7.350167 7.163803 8.158610 49 H 3.972807 6.533685 7.824228 8.280800 8.790973 50 H 8.469648 7.158715 8.528265 7.528137 6.906066 31 32 33 34 35 31 H 0.000000 32 H 6.448185 0.000000 33 H 10.627438 4.516880 0.000000 34 H 11.698170 5.981166 1.760635 0.000000 35 H 10.266746 5.430173 3.095597 2.516488 0.000000 36 H 9.167367 3.850850 2.555199 3.079313 1.789677 37 H 8.749448 5.584205 5.009167 4.678084 2.795576 38 H 7.417972 4.667693 5.212118 5.368439 3.969763 39 H 7.886688 4.484131 4.871102 5.062624 2.788890 40 H 6.658257 5.703691 7.019441 7.127548 5.016342 41 H 4.666370 4.259191 6.952048 7.591156 5.981917 42 H 5.345929 3.298879 6.332698 7.236847 5.499035 43 H 12.084557 6.461965 3.063491 2.513353 2.654864 44 H 4.479579 6.207043 10.496198 11.984756 11.417251 45 H 5.273504 4.884435 9.005257 10.569177 10.232335 46 H 11.488708 5.777574 3.691053 4.174954 4.073449 47 H 10.828886 4.680243 2.660872 3.763562 4.178163 48 H 6.055102 5.897380 7.960828 8.314061 6.025413 49 H 3.124217 5.100899 8.560565 9.354662 7.558827 50 H 14.480636 8.220897 4.531487 4.482399 5.999562 36 37 38 39 40 36 H 0.000000 37 H 3.519599 0.000000 38 H 4.022808 1.789500 0.000000 39 H 2.464015 2.441356 3.080110 0.000000 40 H 5.026474 2.742794 2.560195 2.832523 0.000000 41 H 5.348337 4.107666 2.813183 3.837754 2.431841 42 H 4.269587 4.981525 4.490417 3.082930 3.819780 43 H 2.950110 5.449610 6.486287 4.854122 7.482149 44 H 9.976198 10.613976 9.083037 9.785254 9.473174 45 H 8.729569 9.752184 8.292533 8.902732 9.013582 46 H 3.262399 6.589318 7.284917 5.196248 8.008494 47 H 2.988470 6.461743 6.793384 5.266109 7.905189 48 H 5.576903 4.669440 4.659279 3.270420 2.488249 49 H 6.674006 5.997884 5.023526 4.972432 3.743239 50 H 5.834462 8.717115 9.442296 8.128420 10.778943 41 42 43 44 45 41 H 0.000000 42 H 3.059845 0.000000 43 H 8.225833 6.998936 0.000000 44 H 7.084130 7.251285 12.666912 0.000000 45 H 6.691208 6.589508 11.282094 1.748062 0.000000 46 H 8.328252 6.378017 2.282685 11.752990 10.342157 47 H 7.803392 6.085149 2.920305 10.617865 9.108608 48 H 3.359404 2.852512 7.981753 9.257009 8.935630 49 H 2.312806 2.869254 9.525378 6.537658 6.538045 50 H 11.082634 9.647867 3.549657 14.087723 12.482066 46 47 48 49 50 46 H 0.000000 47 H 1.628677 0.000000 48 H 7.905256 8.026758 0.000000 49 H 9.180767 8.796725 2.984426 0.000000 50 H 3.609670 3.720321 11.186279 12.322254 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.054006 1.529772 2.937306 2 6 0 -5.767989 -0.196265 -0.172535 3 6 0 -1.655711 -1.667406 -0.022773 4 6 0 4.254794 -0.393027 0.482470 5 6 0 3.176874 0.655708 0.203310 6 6 0 0.964079 2.265461 1.171814 7 6 0 -3.753938 -1.914921 0.192246 8 6 0 -5.091351 -2.332331 0.388463 9 6 0 -3.575646 -0.584116 -0.187142 10 6 0 0.317179 2.077418 -0.201740 11 6 0 -0.876729 3.026288 -0.443486 12 6 0 -2.093196 2.095878 -0.264723 13 6 0 -1.517765 0.760903 -0.789656 14 6 0 4.997650 -0.731047 -0.826354 15 6 0 6.172582 -1.668093 -0.504431 16 7 0 -5.412743 -3.584826 0.757326 17 7 0 4.057721 -1.228910 -1.830166 18 7 0 -6.083458 -1.437761 0.196339 19 7 0 -4.548265 0.323118 -0.388056 20 7 0 -2.542695 -2.575463 0.290293 21 7 0 -2.206174 -0.422513 -0.307428 22 8 0 -0.797820 3.481053 -1.772390 23 8 0 -3.162616 2.610590 -0.993025 24 8 0 6.735194 -2.140100 -1.634146 25 8 0 6.548765 -1.950386 0.610429 26 8 0 -0.179535 0.732531 -0.282748 27 16 0 2.016473 0.813116 1.620014 28 1 0 2.390614 1.814845 3.757417 29 1 0 3.606286 2.397332 2.568625 30 1 0 3.738159 0.752602 3.282990 31 1 0 -6.603965 0.483733 -0.316038 32 1 0 -0.586938 -1.820476 -0.060882 33 1 0 3.802655 -1.312492 0.874868 34 1 0 4.979922 -0.051027 1.224988 35 1 0 3.592140 1.646439 -0.010075 36 1 0 2.556476 0.328152 -0.636544 37 1 0 1.584214 3.166607 1.203418 38 1 0 0.214222 2.306062 1.968202 39 1 0 1.053015 2.247149 -0.994909 40 1 0 -0.898186 3.865140 0.269254 41 1 0 -2.325127 1.970247 0.805046 42 1 0 -1.501996 0.770258 -1.886633 43 1 0 5.442039 0.187581 -1.233966 44 1 0 -6.386129 -3.834104 0.856762 45 1 0 -4.697578 -4.285818 0.878501 46 1 0 4.492343 -1.230038 -2.750240 47 1 0 3.804650 -2.197074 -1.634664 48 1 0 -1.721319 3.608736 -2.064861 49 1 0 -3.909891 1.961997 -0.879450 50 1 0 7.479205 -2.716042 -1.371775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2667349 0.0775252 0.0676942 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2736.2525109657 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02388034 A.U. after 12 cycles Convg = 0.5301D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000420728 RMS 0.000118722 Step number 21 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.20D-01 RLast= 1.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00129 0.00228 0.00250 0.00298 0.00313 Eigenvalues --- 0.00341 0.00480 0.00594 0.00674 0.00801 Eigenvalues --- 0.01204 0.01410 0.01678 0.01859 0.02100 Eigenvalues --- 0.02174 0.02223 0.02295 0.02353 0.02375 Eigenvalues --- 0.02608 0.02726 0.02840 0.03047 0.03285 Eigenvalues --- 0.03452 0.03816 0.03981 0.04014 0.04199 Eigenvalues --- 0.04229 0.04256 0.04378 0.04425 0.04455 Eigenvalues --- 0.04749 0.04841 0.05098 0.05175 0.05233 Eigenvalues --- 0.05474 0.05486 0.05619 0.06108 0.06222 Eigenvalues --- 0.06509 0.06569 0.07226 0.07333 0.07713 Eigenvalues --- 0.07746 0.07780 0.09118 0.09211 0.09400 Eigenvalues --- 0.11420 0.11846 0.12572 0.12685 0.13526 Eigenvalues --- 0.13849 0.14184 0.15465 0.15906 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16058 0.16119 0.16461 0.16876 0.17406 Eigenvalues --- 0.17664 0.17938 0.19057 0.19975 0.20610 Eigenvalues --- 0.22027 0.22494 0.22944 0.23518 0.23797 Eigenvalues --- 0.24294 0.24870 0.24999 0.25022 0.25144 Eigenvalues --- 0.25670 0.25812 0.26014 0.26549 0.27069 Eigenvalues --- 0.27555 0.28037 0.28268 0.28887 0.29350 Eigenvalues --- 0.33935 0.34125 0.34252 0.34321 0.34360 Eigenvalues --- 0.34408 0.34488 0.34623 0.34654 0.34692 Eigenvalues --- 0.34833 0.34858 0.34872 0.34920 0.35129 Eigenvalues --- 0.36392 0.36850 0.38623 0.38961 0.39848 Eigenvalues --- 0.41349 0.41732 0.43134 0.43957 0.44017 Eigenvalues --- 0.44091 0.44618 0.47063 0.50030 0.50654 Eigenvalues --- 0.50936 0.51495 0.51798 0.52918 0.53831 Eigenvalues --- 0.55246 0.55756 0.61234 0.62836 0.64639 Eigenvalues --- 0.72247 0.79239 0.85043 0.977061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.319 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.77161 0.09519 0.13320 Cosine: 0.709 > 0.500 Length: 1.595 GDIIS step was calculated using 3 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.04130399 RMS(Int)= 0.00016570 Iteration 2 RMS(Cart)= 0.00040334 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44601 0.00013 0.00037 0.00014 0.00051 3.44652 R2 2.06485 -0.00003 -0.00011 0.00010 -0.00001 2.06484 R3 2.06456 -0.00004 -0.00006 -0.00001 -0.00007 2.06450 R4 2.06280 0.00004 0.00003 0.00008 0.00011 2.06290 R5 2.51901 0.00003 0.00004 0.00013 0.00017 2.51918 R6 2.53810 0.00001 -0.00005 0.00006 0.00001 2.53812 R7 2.05437 -0.00007 -0.00015 0.00026 0.00011 2.05448 R8 2.47064 0.00002 -0.00016 0.00016 -0.00000 2.47064 R9 2.62787 0.00012 0.00019 0.00020 0.00039 2.62826 R10 2.04157 -0.00003 -0.00010 0.00026 0.00017 2.04173 R11 2.89053 -0.00003 -0.00001 -0.00023 -0.00023 2.89030 R12 2.91478 -0.00025 0.00012 -0.00109 -0.00097 2.91381 R13 2.07339 0.00006 -0.00009 0.00030 0.00021 2.07359 R14 2.06500 0.00003 0.00005 -0.00001 0.00005 2.06505 R15 3.47338 0.00009 0.00094 -0.00107 -0.00013 3.47324 R16 2.06968 0.00000 -0.00011 0.00028 0.00017 2.06986 R17 2.06797 0.00006 0.00015 0.00006 0.00021 2.06818 R18 2.89103 0.00009 -0.00093 0.00078 -0.00015 2.89087 R19 3.49355 0.00033 -0.00013 0.00068 0.00055 3.49410 R20 2.06805 -0.00003 0.00007 -0.00028 -0.00021 2.06784 R21 2.06851 -0.00005 0.00004 -0.00013 -0.00009 2.06842 R22 2.67342 0.00003 -0.00008 0.00011 0.00002 2.67344 R23 2.63667 -0.00009 0.00002 -0.00031 -0.00029 2.63638 R24 2.61373 0.00015 0.00006 0.00032 0.00038 2.61411 R25 2.54103 -0.00010 -0.00009 0.00009 -0.00000 2.54103 R26 2.55039 0.00003 0.00000 0.00004 0.00004 2.55043 R27 2.54196 -0.00023 -0.00009 -0.00038 -0.00047 2.54150 R28 2.61578 0.00018 0.00015 0.00029 0.00044 2.61622 R29 2.91791 0.00031 0.00150 -0.00034 0.00118 2.91908 R30 2.71359 0.00037 -0.00083 0.00131 0.00050 2.71409 R31 2.06956 0.00001 0.00012 0.00041 0.00052 2.07008 R32 2.91374 -0.00017 -0.00007 0.00051 0.00044 2.91418 R33 2.65842 -0.00009 -0.00046 0.00004 -0.00041 2.65801 R34 2.08053 -0.00006 0.00005 -0.00007 -0.00002 2.08051 R35 2.92073 0.00026 -0.00071 0.00156 0.00082 2.92155 R36 2.63141 0.00015 0.00073 -0.00117 -0.00044 2.63097 R37 2.08211 -0.00006 -0.00037 0.00032 -0.00005 2.08206 R38 2.74298 -0.00019 -0.00084 -0.00020 -0.00104 2.74195 R39 2.70477 0.00014 0.00030 0.00020 0.00049 2.70526 R40 2.07328 0.00001 0.00038 -0.00034 0.00003 2.07331 R41 2.90438 0.00022 -0.00013 0.00078 0.00065 2.90503 R42 2.76377 -0.00005 0.00012 0.00011 0.00023 2.76400 R43 2.07656 0.00005 -0.00008 0.00021 0.00012 2.07668 R44 2.54628 0.00006 0.00022 -0.00011 0.00010 2.54638 R45 2.28658 0.00001 -0.00017 0.00021 0.00005 2.28663 R46 1.90807 -0.00004 -0.00015 0.00025 0.00010 1.90817 R47 1.90622 -0.00004 -0.00014 0.00027 0.00013 1.90635 R48 1.92292 0.00006 -0.00004 0.00027 0.00023 1.92315 R49 1.92679 0.00005 -0.00008 0.00034 0.00026 1.92705 R50 1.84642 0.00020 -0.00021 0.00061 0.00041 1.84683 R51 1.88214 -0.00039 -0.00023 -0.00097 -0.00120 1.88095 R52 1.84585 0.00020 -0.00016 0.00071 0.00055 1.84640 A1 1.87474 0.00011 0.00041 0.00025 0.00066 1.87539 A2 1.93470 -0.00011 -0.00048 0.00004 -0.00043 1.93426 A3 1.88132 -0.00016 -0.00037 -0.00038 -0.00075 1.88058 A4 1.93159 0.00004 0.00031 0.00007 0.00038 1.93197 A5 1.90560 0.00004 0.00021 -0.00018 0.00003 1.90563 A6 1.93414 0.00007 -0.00008 0.00018 0.00010 1.93424 A7 2.23888 -0.00014 0.00007 -0.00023 -0.00016 2.23871 A8 2.02317 0.00006 -0.00007 0.00012 0.00005 2.02322 A9 2.02114 0.00007 -0.00001 0.00012 0.00011 2.02125 A10 1.98475 0.00000 -0.00002 0.00005 0.00003 1.98478 A11 2.19100 -0.00003 0.00012 -0.00011 0.00000 2.19100 A12 2.10740 0.00002 -0.00010 0.00004 -0.00006 2.10733 A13 1.91217 -0.00010 -0.00029 -0.00015 -0.00044 1.91173 A14 1.92777 0.00003 0.00035 -0.00032 0.00003 1.92780 A15 1.95741 0.00001 0.00009 -0.00058 -0.00049 1.95693 A16 1.89472 0.00002 -0.00025 0.00054 0.00029 1.89501 A17 1.90242 0.00007 0.00015 0.00058 0.00074 1.90316 A18 1.86786 -0.00002 -0.00006 -0.00003 -0.00009 1.86777 A19 1.94223 -0.00021 0.00090 -0.00121 -0.00031 1.94192 A20 1.96988 -0.00001 -0.00002 -0.00057 -0.00060 1.96928 A21 1.91172 0.00016 -0.00125 0.00285 0.00160 1.91332 A22 1.88817 0.00001 -0.00120 -0.00008 -0.00128 1.88690 A23 1.83305 0.00004 0.00123 -0.00032 0.00091 1.83396 A24 1.91367 0.00002 0.00044 -0.00069 -0.00025 1.91342 A25 1.94101 0.00004 0.00061 -0.00176 -0.00115 1.93986 A26 1.94631 0.00022 0.00023 0.00174 0.00197 1.94828 A27 1.94777 -0.00012 -0.00083 0.00011 -0.00072 1.94705 A28 1.89370 -0.00015 -0.00066 -0.00030 -0.00096 1.89273 A29 1.81596 0.00005 0.00039 0.00058 0.00097 1.81693 A30 1.91414 -0.00005 0.00027 -0.00048 -0.00020 1.91394 A31 2.02632 -0.00001 0.00013 -0.00029 -0.00016 2.02616 A32 2.31467 -0.00002 -0.00018 0.00010 -0.00007 2.31459 A33 1.94215 0.00004 0.00006 0.00018 0.00024 1.94240 A34 2.13984 0.00002 0.00005 -0.00012 -0.00007 2.13977 A35 2.07103 -0.00000 -0.00006 0.00007 0.00001 2.07104 A36 2.07231 -0.00001 0.00001 0.00006 0.00006 2.07238 A37 2.20372 0.00001 -0.00010 0.00044 0.00035 2.20407 A38 1.83527 0.00001 -0.00009 0.00004 -0.00005 1.83522 A39 2.24418 -0.00001 0.00018 -0.00048 -0.00030 2.24389 A40 1.97358 0.00017 -0.00073 0.00220 0.00143 1.97501 A41 1.88813 -0.00020 -0.00052 -0.00210 -0.00265 1.88548 A42 1.92526 0.00004 0.00074 0.00047 0.00124 1.92650 A43 1.87470 -0.00002 0.00025 -0.00028 0.00006 1.87476 A44 1.88692 -0.00006 -0.00113 -0.00008 -0.00122 1.88571 A45 1.91422 0.00007 0.00146 -0.00028 0.00116 1.91538 A46 1.79370 0.00005 0.00017 0.00112 0.00137 1.79507 A47 1.87882 0.00029 0.00064 0.00031 0.00092 1.87975 A48 1.96268 -0.00008 -0.00020 -0.00046 -0.00068 1.96200 A49 1.92713 -0.00019 0.00024 -0.00038 -0.00015 1.92698 A50 1.94908 0.00005 -0.00033 -0.00036 -0.00072 1.94836 A51 1.94586 -0.00010 -0.00044 -0.00013 -0.00055 1.94530 A52 1.76001 0.00008 0.00053 0.00020 0.00078 1.76080 A53 1.89887 -0.00016 -0.00029 0.00004 -0.00028 1.89859 A54 1.92564 -0.00002 -0.00016 -0.00011 -0.00028 1.92536 A55 2.01259 0.00013 -0.00058 0.00174 0.00115 2.01373 A56 1.88561 -0.00013 0.00061 -0.00180 -0.00120 1.88442 A57 1.96958 0.00008 -0.00006 -0.00006 -0.00011 1.96947 A58 1.99851 0.00020 0.00054 -0.00024 0.00029 1.99880 A59 1.81825 0.00005 -0.00095 0.00068 -0.00023 1.81802 A60 1.91513 -0.00007 -0.00160 0.00275 0.00115 1.91628 A61 1.88558 -0.00018 -0.00046 0.00030 -0.00018 1.88539 A62 1.92404 0.00001 0.00146 -0.00198 -0.00051 1.92353 A63 1.91861 -0.00002 0.00093 -0.00150 -0.00057 1.91803 A64 1.90081 0.00011 -0.00012 0.00091 0.00079 1.90159 A65 1.92568 -0.00018 0.00004 -0.00098 -0.00093 1.92475 A66 1.90321 0.00001 0.00042 -0.00041 0.00000 1.90321 A67 2.01255 0.00007 -0.00065 0.00093 0.00028 2.01283 A68 1.85274 -0.00005 0.00032 -0.00030 0.00002 1.85276 A69 1.86490 0.00003 0.00007 -0.00022 -0.00015 1.86475 A70 1.93602 -0.00004 -0.00023 -0.00024 -0.00047 1.93555 A71 2.18083 0.00005 0.00021 -0.00002 0.00019 2.18102 A72 2.16634 -0.00001 0.00002 0.00026 0.00028 2.16662 A73 2.07990 0.00001 0.00009 0.00003 0.00018 2.08008 A74 2.10690 -0.00000 0.00016 -0.00029 -0.00007 2.10683 A75 2.09449 -0.00002 0.00009 -0.00012 0.00003 2.09452 A76 1.92461 -0.00007 0.00007 -0.00068 -0.00061 1.92400 A77 1.92959 -0.00010 0.00049 -0.00177 -0.00128 1.92831 A78 1.85285 0.00004 0.00021 -0.00048 -0.00027 1.85258 A79 2.07460 0.00001 -0.00006 0.00004 -0.00002 2.07458 A80 1.95180 0.00014 0.00000 -0.00001 -0.00001 1.95180 A81 1.81878 -0.00001 0.00004 -0.00020 -0.00016 1.81862 A82 1.84349 -0.00003 0.00001 -0.00011 -0.00010 1.84339 A83 2.22702 -0.00025 -0.00049 -0.00082 -0.00131 2.22571 A84 2.20591 0.00027 0.00070 -0.00000 0.00069 2.20660 A85 1.84626 0.00017 0.00019 0.00011 0.00030 1.84655 A86 1.85028 0.00042 -0.00040 0.00186 0.00145 1.85174 A87 1.87484 0.00009 -0.00009 0.00063 0.00054 1.87539 A88 1.90163 -0.00009 -0.00173 0.00081 -0.00077 1.90086 A89 1.80415 -0.00038 -0.00118 -0.00041 -0.00158 1.80257 A90 1.76224 0.00010 -0.00015 0.00083 0.00070 1.76294 A91 1.81296 0.00020 -0.00247 0.00257 0.00011 1.81307 D1 2.97170 0.00009 0.00535 -0.00114 0.00420 2.97591 D2 1.09921 -0.00004 0.00834 -0.00403 0.00431 1.10352 D3 0.85948 0.00004 0.00499 -0.00142 0.00358 0.86306 D4 -1.01301 -0.00010 0.00799 -0.00430 0.00369 -1.00933 D5 -1.26008 0.00012 0.00561 -0.00142 0.00420 -1.25588 D6 -3.13257 -0.00002 0.00860 -0.00430 0.00430 -3.12827 D7 -0.00412 0.00007 -0.00026 0.00232 0.00206 -0.00205 D8 3.13923 -0.00013 -0.00145 -0.00221 -0.00366 3.13557 D9 0.00073 -0.00007 -0.00042 -0.00149 -0.00191 -0.00118 D10 3.14057 0.00013 0.00076 0.00304 0.00380 -3.13881 D11 0.01597 0.00019 0.00030 0.00413 0.00442 0.02039 D12 -3.13527 0.00008 -0.00019 0.00146 0.00127 -3.13401 D13 -0.02499 -0.00008 0.00024 -0.00275 -0.00251 -0.02750 D14 -3.04720 -0.00001 -0.00179 0.00542 0.00361 -3.04359 D15 3.12574 0.00002 0.00070 -0.00022 0.00048 3.12622 D16 0.10353 0.00009 -0.00134 0.00795 0.00660 0.11014 D17 2.91375 0.00005 -0.00159 0.00282 0.00124 2.91499 D18 -1.24271 -0.00010 -0.00250 0.00141 -0.00109 -1.24379 D19 0.89468 0.00002 -0.00285 0.00220 -0.00066 0.89402 D20 0.82741 0.00007 -0.00131 0.00245 0.00114 0.82855 D21 2.95413 -0.00008 -0.00222 0.00103 -0.00118 2.95295 D22 -1.19167 0.00005 -0.00257 0.00182 -0.00076 -1.19242 D23 -1.25449 0.00007 -0.00153 0.00308 0.00155 -1.25294 D24 0.87224 -0.00008 -0.00244 0.00166 -0.00078 0.87146 D25 3.00962 0.00005 -0.00280 0.00245 -0.00035 3.00927 D26 3.03597 -0.00000 0.00155 -0.00046 0.00109 3.03706 D27 -1.02178 0.00005 0.00065 0.00070 0.00136 -1.02042 D28 1.02137 -0.00001 0.00101 -0.00038 0.00063 1.02201 D29 -1.14069 -0.00001 0.00164 -0.00060 0.00104 -1.13965 D30 1.08475 0.00003 0.00075 0.00056 0.00131 1.08606 D31 3.12790 -0.00002 0.00111 -0.00052 0.00059 3.12848 D32 0.88814 0.00001 0.00152 -0.00003 0.00149 0.88963 D33 3.11357 0.00006 0.00063 0.00114 0.00176 3.11534 D34 -1.12646 0.00000 0.00098 0.00006 0.00104 -1.12542 D35 1.17769 -0.00011 0.00137 0.00151 0.00289 1.18057 D36 3.01168 -0.00007 0.00008 0.00308 0.00316 3.01484 D37 -0.99582 0.00003 0.00163 0.00310 0.00474 -0.99108 D38 0.83818 0.00008 0.00035 0.00467 0.00502 0.84320 D39 -3.03850 -0.00001 0.00107 0.00410 0.00517 -3.03334 D40 -1.20451 0.00004 -0.00022 0.00567 0.00544 -1.19907 D41 2.84047 -0.00000 0.01274 -0.00240 0.01038 2.85085 D42 0.76638 0.00006 0.01322 -0.00198 0.01120 0.77759 D43 -1.32738 0.00007 0.01132 -0.00063 0.01069 -1.31669 D44 -1.32638 -0.00001 0.01248 -0.00281 0.00970 -1.31668 D45 2.88272 0.00004 0.01296 -0.00239 0.01053 2.89325 D46 0.78896 0.00005 0.01106 -0.00104 0.01002 0.79897 D47 0.82110 -0.00001 0.01240 -0.00208 0.01035 0.83145 D48 -1.25298 0.00005 0.01288 -0.00167 0.01118 -1.24181 D49 2.93644 0.00006 0.01097 -0.00032 0.01066 2.94711 D50 2.82110 0.00007 0.01741 0.01466 0.03207 2.85317 D51 0.95555 0.00039 0.01939 0.01412 0.03351 0.98906 D52 0.67426 -0.00013 0.01717 0.01383 0.03100 0.70526 D53 -1.19129 0.00019 0.01915 0.01329 0.03244 -1.15885 D54 -1.36291 -0.00003 0.01696 0.01422 0.03118 -1.33172 D55 3.05473 0.00029 0.01894 0.01368 0.03262 3.08735 D56 -3.13943 0.00007 -0.00002 0.00092 0.00090 -3.13853 D57 0.00333 -0.00003 0.00028 -0.00162 -0.00134 0.00200 D58 0.01345 -0.00004 -0.00249 0.00261 0.00013 0.01357 D59 -3.12697 -0.00014 -0.00218 0.00007 -0.00211 -3.12908 D60 -0.00729 0.00003 -0.00109 0.00257 0.00149 -0.00580 D61 3.13655 0.00009 -0.00106 0.00377 0.00272 3.13927 D62 3.12540 0.00012 0.00086 0.00124 0.00210 3.12749 D63 -0.01395 0.00018 0.00089 0.00244 0.00332 -0.01063 D64 3.12992 -0.00012 0.00163 -0.00564 -0.00401 3.12592 D65 -0.00080 -0.00022 -0.00074 -0.00401 -0.00475 -0.00554 D66 -3.11089 0.00003 -0.00256 0.00050 -0.00205 -3.11294 D67 -0.03543 -0.00008 0.00636 -0.00598 0.00038 -0.03506 D68 0.02953 0.00013 -0.00287 0.00305 0.00019 0.02972 D69 3.10498 0.00003 0.00605 -0.00344 0.00262 3.10760 D70 0.00170 -0.00001 0.00031 -0.00053 -0.00021 0.00149 D71 -3.13876 -0.00011 0.00061 -0.00298 -0.00236 -3.14113 D72 0.00523 0.00002 0.00111 -0.00109 0.00003 0.00526 D73 -3.13913 -0.00006 0.00108 -0.00257 -0.00149 -3.14062 D74 0.02209 -0.00006 -0.00066 0.00007 -0.00059 0.02150 D75 3.04619 -0.00018 0.00124 -0.00804 -0.00681 3.03939 D76 -3.11719 0.00000 -0.00063 0.00130 0.00067 -3.11651 D77 -0.09309 -0.00011 0.00127 -0.00680 -0.00554 -0.09863 D78 -1.81511 0.00012 -0.01025 0.00166 -0.00858 -1.82369 D79 2.43334 0.00019 -0.01087 0.00143 -0.00944 2.42390 D80 0.28325 0.00017 -0.01063 0.00168 -0.00894 0.27431 D81 0.26673 -0.00004 -0.01117 0.00019 -0.01097 0.25576 D82 -1.76800 0.00003 -0.01179 -0.00004 -0.01183 -1.77983 D83 2.36510 0.00001 -0.01155 0.00021 -0.01134 2.35376 D84 2.33120 -0.00000 -0.00991 -0.00033 -0.01022 2.32098 D85 0.29647 0.00007 -0.01053 -0.00056 -0.01108 0.28539 D86 -1.85362 0.00005 -0.01029 -0.00031 -0.01059 -1.86421 D87 2.31631 0.00007 0.01186 -0.00075 0.01112 2.32742 D88 0.18053 -0.00000 0.01289 -0.00201 0.01090 0.19143 D89 -1.86620 0.00005 0.01330 -0.00161 0.01170 -1.85450 D90 -0.56876 0.00007 0.00532 0.00174 0.00705 -0.56171 D91 -2.69232 -0.00005 0.00583 -0.00037 0.00546 -2.68686 D92 1.42139 -0.00004 0.00621 -0.00024 0.00598 1.42737 D93 1.43116 0.00035 0.00624 0.00251 0.00876 1.43991 D94 -0.69240 0.00023 0.00676 0.00040 0.00716 -0.68524 D95 -2.86187 0.00025 0.00713 0.00054 0.00768 -2.85419 D96 -2.67648 0.00012 0.00562 0.00180 0.00740 -2.66908 D97 1.48314 -0.00000 0.00613 -0.00031 0.00581 1.48895 D98 -0.68633 0.00001 0.00651 -0.00018 0.00633 -0.68000 D99 2.57867 0.00030 0.00244 0.00984 0.01232 2.59100 D100 0.63322 0.00018 0.00179 0.00855 0.01030 0.64352 D101 -1.54416 0.00033 0.00235 0.00939 0.01174 -1.53242 D102 2.75179 -0.00012 0.00139 -0.00258 -0.00118 2.75060 D103 0.69610 -0.00003 0.00228 -0.00327 -0.00097 0.69514 D104 -1.35728 -0.00001 0.00246 -0.00319 -0.00072 -1.35800 D105 -1.48991 -0.00020 0.00111 -0.00162 -0.00050 -1.49042 D106 2.73759 -0.00011 0.00200 -0.00230 -0.00029 2.73730 D107 0.68421 -0.00008 0.00218 -0.00223 -0.00004 0.68417 D108 0.73161 -0.00009 0.00110 -0.00188 -0.00079 0.73083 D109 -1.32407 -0.00001 0.00199 -0.00257 -0.00057 -1.32464 D110 2.90573 0.00002 0.00217 -0.00249 -0.00032 2.90541 D111 3.10207 -0.00001 0.00523 -0.00166 0.00358 3.10565 D112 1.14063 -0.00008 0.00508 -0.00292 0.00214 1.14278 D113 -1.03787 -0.00008 0.00477 -0.00183 0.00295 -1.03493 D114 -2.54899 -0.00010 -0.00291 -0.00557 -0.00849 -2.55748 D115 0.73557 0.00002 -0.00528 0.00423 -0.00106 0.73452 D116 -0.53202 -0.00004 -0.00408 -0.00466 -0.00872 -0.54074 D117 2.75255 0.00008 -0.00645 0.00514 -0.00130 2.75125 D118 1.56480 -0.00017 -0.00236 -0.00747 -0.00983 1.55497 D119 -1.43382 -0.00005 -0.00473 0.00233 -0.00240 -1.43622 D120 -0.55591 0.00009 -0.00940 0.00323 -0.00620 -0.56211 D121 -2.68789 -0.00008 -0.00930 0.00298 -0.00632 -2.69421 D122 1.49507 0.00003 -0.01135 0.00609 -0.00526 1.48981 D123 2.99037 -0.00008 0.00606 -0.00728 -0.00123 2.98914 D124 -0.15072 -0.00016 0.00613 -0.00724 -0.00111 -0.15183 D125 0.81514 0.00001 0.00658 -0.00741 -0.00083 0.81431 D126 -2.32595 -0.00007 0.00665 -0.00737 -0.00072 -2.32667 D127 -1.24590 -0.00004 0.00665 -0.00747 -0.00082 -1.24672 D128 1.89620 -0.00012 0.00672 -0.00743 -0.00070 1.89550 D129 2.89409 0.00000 -0.00357 0.00974 0.00617 2.90026 D130 -1.34546 -0.00005 -0.00297 0.00766 0.00468 -1.34078 D131 -1.22688 0.00006 -0.00420 0.01088 0.00668 -1.22020 D132 0.81675 0.00001 -0.00360 0.00879 0.00519 0.82194 D133 0.82735 0.00006 -0.00413 0.01090 0.00676 0.83411 D134 2.87098 0.00001 -0.00354 0.00881 0.00528 2.87626 D135 3.12790 -0.00001 0.00082 0.00048 0.00130 3.12920 D136 -0.01420 0.00007 0.00075 0.00044 0.00119 -0.01301 Item Value Threshold Converged? Maximum Force 0.000421 0.002500 YES RMS Force 0.000119 0.001667 YES Maximum Displacement 0.166743 0.010000 NO RMS Displacement 0.041132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.509509 0.000000 3 C 6.415450 4.370182 0.000000 4 C 3.341038 10.106094 6.141568 0.000000 5 C 2.871303 9.051742 5.440829 1.529481 0.000000 6 C 2.834263 7.302918 4.881635 4.286474 2.903016 7 C 8.108106 2.672747 2.123717 8.231206 7.463810 8 C 9.369172 2.309919 3.523484 9.621572 8.865621 9 C 7.625174 2.226230 2.210847 7.923998 6.939399 10 C 4.206664 6.497790 4.238805 4.714110 3.239982 11 C 5.399588 5.864204 4.778180 6.249201 4.756394 12 C 6.090948 4.332055 3.798165 6.892676 5.519850 13 C 5.947434 4.400407 2.549125 6.065802 4.848350 14 C 4.799398 10.883846 6.871946 1.541923 2.508775 15 C 5.639278 12.117662 7.940624 2.506093 3.856976 16 N 10.131408 3.531863 4.289465 10.266911 9.671841 17 N 5.596088 10.123276 6.137235 2.465817 2.906300 18 N 9.990746 1.333093 4.439177 10.464173 9.560328 19 N 8.381114 1.343115 3.530181 8.929389 7.809473 20 N 7.427395 4.034805 1.307409 7.221824 6.646254 21 N 6.478495 3.571510 1.390815 6.569347 5.576411 22 O 6.395960 6.388277 5.511031 6.763864 5.272826 23 O 7.436581 3.919200 4.639730 8.167029 6.772771 24 O 6.921824 12.835269 8.670791 3.699264 4.883229 25 O 5.455997 12.532281 8.311116 2.777065 4.282289 26 O 4.630213 5.665840 2.829964 4.679697 3.442828 27 S 1.823818 8.073678 4.745056 2.785028 1.837962 28 H 1.092667 9.252827 6.514001 4.366193 3.819486 29 H 1.092485 10.104784 7.147478 3.546579 2.967758 30 H 1.091641 10.162451 6.776862 3.065364 3.127115 31 H 10.243129 1.087186 5.403709 10.979089 9.850370 32 H 5.785115 5.430998 1.080439 5.154186 4.590229 33 H 3.592866 9.748466 5.606526 1.097299 2.171729 34 H 3.021325 10.884253 6.999908 1.092777 2.189153 35 H 2.992736 9.598769 6.282112 2.199797 1.095320 36 H 3.802219 8.432798 4.801774 2.159053 1.094433 37 H 2.814587 8.206932 5.954698 4.495327 3.118877 38 H 3.082703 6.841025 4.824271 5.081578 3.824885 39 H 4.487614 7.287981 4.856803 4.412769 2.923810 40 H 5.309242 6.355759 5.590974 6.691753 5.191878 41 H 5.806530 4.181233 3.793443 7.039469 5.731190 42 H 6.676909 4.700097 3.067233 6.367365 5.165963 43 H 4.986275 11.354040 7.544937 2.165887 2.722516 44 H 11.057673 3.831224 5.276852 11.272043 10.660767 45 H 9.909006 4.356175 4.113260 9.856197 9.400000 46 H 6.481924 10.750286 6.882066 3.347243 3.743083 47 H 5.940849 9.989869 5.839281 2.813449 3.444748 48 H 7.227020 5.876154 5.672905 7.648882 6.172875 49 H 7.956031 2.938183 4.361947 8.646868 7.329159 50 H 7.496743 13.632165 9.400402 4.386340 5.688738 6 7 8 9 10 6 C 0.000000 7 C 6.390286 0.000000 8 C 7.656940 1.414722 0.000000 9 C 5.537836 1.395110 2.384068 0.000000 10 C 1.529785 5.718497 7.006958 4.717456 0.000000 11 C 2.566154 5.754942 6.870428 4.515866 1.544711 12 C 3.390242 4.366925 5.389841 3.064231 2.413258 13 C 3.505619 3.622129 4.870442 2.531355 2.333428 14 C 5.406819 8.994341 10.393787 8.687579 5.515292 15 C 6.739393 10.054291 11.422823 9.897518 6.976650 16 N 8.678603 2.420606 1.344654 3.642713 8.116712 17 N 5.545192 8.227612 9.610595 7.944347 5.264929 18 N 8.033759 2.377927 1.349631 2.676490 7.316307 19 N 6.056318 2.444548 2.819363 1.344901 5.176034 20 N 6.051584 1.383327 2.562261 2.293782 5.486376 21 N 4.417142 2.207399 3.529317 1.384444 3.554445 22 O 3.638541 6.463231 7.546739 5.177019 2.384494 23 O 4.679484 4.717792 5.485600 3.322955 3.608246 24 O 7.783045 10.767816 12.123301 10.626663 7.831880 25 O 7.022095 10.392315 11.733607 10.314551 7.481266 26 O 2.400649 4.473533 5.828780 3.643570 1.436234 27 S 1.848998 6.565103 7.897707 6.060348 2.792811 28 H 2.991541 7.996467 9.168804 7.518169 4.478093 29 H 2.990665 8.861566 10.143392 8.253609 4.327277 30 H 3.800955 8.537647 9.798448 8.207196 5.064185 31 H 7.926397 3.759708 3.273456 3.213533 7.104847 32 H 4.545941 3.178642 4.555734 3.237151 4.005709 33 H 4.576497 7.679507 9.037730 7.545338 4.983801 34 H 4.636880 9.046414 10.418118 8.735279 5.338227 35 H 2.948776 8.237038 9.629838 7.572875 3.344896 36 H 3.089729 6.844706 8.258202 6.301086 2.890563 37 H 1.094253 7.448293 8.698265 6.534506 2.184406 38 H 1.094563 6.069011 7.235854 5.238491 2.183760 39 H 2.169658 6.465766 7.784500 5.482524 1.095440 40 H 2.615975 6.447503 7.485006 5.211364 2.212501 41 H 3.336908 4.187331 5.135653 3.010927 2.834696 42 H 4.202084 4.071670 5.258654 3.004478 2.799715 43 H 5.491512 9.647229 11.059114 9.204213 5.589854 44 H 9.572115 3.324759 2.037566 4.421569 9.004423 45 H 8.677700 2.642331 2.052160 4.011814 8.177448 46 H 6.328110 8.926939 10.292629 8.614407 5.926756 47 H 5.979477 7.907673 9.255168 7.795028 5.700220 48 H 4.415685 6.316461 7.268551 4.966994 3.161973 49 H 5.305821 4.030448 4.635766 2.664850 4.284273 50 H 8.587254 11.483374 12.818465 11.415188 8.716427 11 12 13 14 15 11 C 0.000000 12 C 1.542118 0.000000 13 C 2.380930 1.546018 0.000000 14 C 7.002291 7.699039 6.747446 0.000000 15 C 8.487018 9.127062 8.126272 1.537274 0.000000 16 N 8.109875 6.661279 6.036542 11.025821 11.925307 17 N 6.676003 7.214432 6.082138 1.462643 2.535004 18 N 6.890036 5.351542 5.162401 11.248006 12.373307 19 N 4.559406 3.029614 3.088595 9.692012 10.978852 20 N 5.891994 4.727675 3.652601 7.956331 8.907241 21 N 3.699127 2.521432 1.450975 7.315395 8.552375 22 O 1.406559 2.422655 2.987302 7.240641 8.771905 23 O 2.387254 1.392251 2.484671 8.860542 10.319003 24 O 9.294541 9.933745 8.853929 2.378403 1.347487 25 O 9.016519 9.617027 8.668561 2.441166 1.210031 26 O 2.403526 2.350053 1.431563 5.466895 6.845496 27 S 4.189024 4.712925 4.285088 4.153211 5.286240 28 H 5.458572 6.022422 6.070663 5.853326 6.677140 29 H 5.444036 6.377183 6.350574 4.821919 5.709950 30 H 6.355342 6.961542 6.649606 4.540845 5.108327 31 H 6.268061 4.790373 5.116130 11.754827 13.034129 32 H 4.872075 4.202693 2.837870 5.851014 6.875922 33 H 6.522722 6.931638 5.976947 2.158604 2.765431 34 H 6.837053 7.567756 6.886733 2.161302 2.653071 35 H 4.722234 5.749820 5.302766 2.879162 4.229714 36 H 4.385220 5.033287 4.163487 2.668110 4.133552 37 H 2.963146 4.105774 4.404145 5.543804 6.865495 38 H 2.748460 3.229516 3.606289 6.319662 7.578323 39 H 2.152751 3.231108 2.972020 4.955585 6.473736 40 H 1.100957 2.200469 3.337179 7.559777 9.016482 41 H 2.184452 1.101780 2.157564 8.024624 9.384288 42 H 2.752730 2.177790 1.097148 6.811253 8.219781 43 H 6.997084 7.883148 7.070845 1.098931 2.123905 44 H 8.897299 7.409147 6.893348 12.034298 12.932177 45 H 8.358111 6.989620 6.192683 10.587927 11.387552 46 H 7.251507 7.844082 6.712961 2.050552 2.836065 47 H 7.119076 7.462201 6.203617 2.055026 2.678071 48 H 1.918873 2.384218 3.142847 8.120333 9.647969 49 H 3.243900 1.922898 2.681337 9.362038 10.775716 50 H 10.199247 10.815316 9.724030 3.224838 1.886820 16 17 18 19 20 16 N 0.000000 17 N 10.239715 0.000000 18 N 2.318349 10.464485 0.000000 19 N 4.162992 8.958773 2.408110 0.000000 20 N 3.077985 7.203240 3.720463 3.589547 0.000000 21 N 4.627726 6.601080 4.039556 2.459051 2.259777 22 O 8.814210 6.768233 7.486417 5.097278 6.637540 23 O 6.822665 8.265116 5.134677 2.744489 5.380437 24 O 12.602115 2.834915 13.080841 11.704040 9.613697 25 O 12.168182 3.562099 12.727215 11.430822 9.205962 26 O 6.864045 4.982990 6.308600 4.388419 4.105740 27 S 8.706818 4.496891 8.553254 6.900206 5.856924 28 H 9.926477 6.575107 9.726750 8.195515 7.428707 29 H 10.980409 5.716468 10.690271 8.918059 8.238746 30 H 10.446775 5.488017 10.532370 9.074329 7.716762 31 H 4.373347 11.001031 2.055782 2.063347 5.120900 32 H 5.202976 5.138996 5.515984 4.515998 2.125711 33 H 9.571869 2.717866 9.976455 8.651530 6.569064 34 H 11.050166 3.401311 11.249715 9.711884 8.050840 35 H 10.515803 3.432475 10.221513 8.311510 7.529068 36 H 9.088275 2.468328 8.946522 7.182961 6.043888 37 H 9.746427 5.857524 9.010037 6.947851 7.138977 38 H 8.250286 6.463703 7.552507 5.680319 5.856992 39 H 8.879791 4.658742 8.116323 5.949225 6.149565 40 H 8.726678 7.411845 7.418122 5.126290 6.646691 41 H 6.360620 7.669828 5.111359 3.008022 4.583255 42 H 6.418352 5.969250 5.494991 3.427963 4.120594 43 H 11.778855 2.068426 11.825704 10.108775 8.701592 44 H 1.009760 11.237565 2.504314 4.712900 4.083850 45 H 1.008797 9.811834 3.240095 4.781996 2.813094 46 H 10.928701 1.017685 11.117247 9.582988 7.937041 47 H 9.768290 1.019751 10.203867 8.903136 6.782531 48 H 8.575070 7.561092 7.052277 4.657206 6.682827 49 H 5.980276 8.700002 4.180471 1.831037 4.886297 50 H 13.228841 3.758817 13.822270 12.528474 10.282324 21 22 23 24 25 21 N 0.000000 22 O 4.406451 0.000000 23 O 3.254703 2.634200 0.000000 24 O 9.293639 9.413519 11.041010 0.000000 25 O 8.997096 9.454955 10.880258 2.260516 0.000000 26 O 2.332421 3.194748 3.596489 7.666720 7.338233 27 S 4.818511 5.150045 6.084128 6.447400 5.404796 28 H 6.505681 6.602168 7.345625 7.972666 6.432351 29 H 7.077963 6.291904 7.656330 6.933961 5.610599 30 H 7.043987 7.324048 8.332623 6.440297 4.726428 31 H 4.490193 6.695202 4.104271 13.749192 13.470418 32 H 2.153591 5.581607 5.210291 7.611397 7.246961 33 H 6.237911 7.150654 8.232569 3.946940 2.832848 34 H 7.403437 7.419947 8.873863 3.954041 2.542009 35 H 6.229720 5.100629 6.930829 5.181619 4.698132 36 H 4.918133 4.744424 6.206227 4.954124 4.764943 37 H 5.438299 3.819047 5.261617 7.901141 7.146290 38 H 4.301564 4.052235 4.515081 8.677866 7.751860 39 H 4.265541 2.354952 4.225058 7.214690 7.110716 40 H 4.517278 2.079298 2.882052 9.901046 9.460269 41 H 2.640368 3.354200 2.084042 10.297018 9.744769 42 H 2.099759 2.813210 2.637613 8.798845 8.894107 43 H 7.820600 7.101249 8.989192 2.693004 3.032978 44 H 5.519766 9.577044 7.442647 13.600978 13.169134 45 H 4.747347 9.090471 7.311373 12.045754 11.589317 46 H 7.294118 7.163590 8.798022 2.660695 4.002654 47 H 6.500614 7.301228 8.524739 2.933799 3.555041 48 H 4.438868 0.977298 2.054139 10.261924 10.340443 49 H 2.990140 3.574223 0.995354 11.494026 11.309559 50 H 10.097307 10.361217 11.948203 0.977072 2.320641 26 27 28 29 30 26 O 0.000000 27 S 2.908451 0.000000 28 H 4.890328 2.390725 0.000000 29 H 5.034171 2.436506 1.797527 0.000000 30 H 5.295848 2.394133 1.780319 1.798092 0.000000 31 H 6.429129 8.863192 9.943005 10.779642 10.957844 32 H 2.595375 4.081518 6.027701 6.517898 6.045051 33 H 4.648148 2.874719 4.481739 4.087795 3.173744 34 H 5.466380 3.110352 4.070662 3.115930 2.526855 35 H 3.951835 2.414427 3.954660 2.680275 3.405549 36 H 2.854689 2.371167 4.642011 3.954802 4.113161 37 H 3.353547 2.428278 3.027296 2.566073 3.855584 38 H 2.766023 2.367088 2.842604 3.421703 4.057047 39 H 2.079829 3.128188 4.970992 4.420195 5.279480 40 H 3.257999 4.432359 5.215895 5.263037 6.345377 41 H 2.704967 4.589819 5.557099 6.203744 6.670362 42 H 2.078962 4.965605 6.919471 6.982993 7.358352 43 H 5.797763 4.501269 6.068670 4.763666 4.851481 44 H 7.790011 9.663725 10.807722 11.906291 11.386793 45 H 6.851992 8.493143 9.757375 10.800977 10.125246 46 H 5.711495 5.422756 7.484976 6.498194 6.390338 47 H 5.172863 4.773867 6.862193 6.226174 5.728587 48 H 3.732435 5.950309 7.352171 7.174181 8.164045 49 H 3.975302 6.550209 7.815174 8.285376 8.797239 50 H 8.523568 7.159136 8.528384 7.533598 6.904263 31 32 33 34 35 31 H 0.000000 32 H 6.448366 0.000000 33 H 10.680293 4.579994 0.000000 34 H 11.739869 6.041140 1.760687 0.000000 35 H 10.319794 5.509692 3.095335 2.515222 0.000000 36 H 9.240035 3.955854 2.556850 3.079936 1.789685 37 H 8.755207 5.591089 4.999802 4.671020 2.773891 38 H 7.432353 4.665794 5.216313 5.362036 3.965473 39 H 7.882447 4.483046 4.860978 5.082140 2.832929 40 H 6.658254 5.702604 7.021390 7.130918 5.023216 41 H 4.663786 4.262793 6.991319 7.622037 6.021807 42 H 5.348648 3.292571 6.347656 7.267940 5.556896 43 H 12.165025 6.576797 3.063422 2.513161 2.654123 44 H 4.480039 6.207142 10.576517 12.047767 11.489821 45 H 5.273750 4.884243 9.088288 10.635422 10.308411 46 H 11.600555 5.922480 3.689904 4.174984 4.074946 47 H 10.922454 4.804621 2.656323 3.760777 4.173148 48 H 6.060355 5.912721 7.970527 8.334417 6.056982 49 H 3.126629 5.104824 8.595619 9.387618 7.604245 50 H 14.568341 8.328663 4.531958 4.485690 6.000218 36 37 38 39 40 36 H 0.000000 37 H 3.493184 0.000000 38 H 4.031649 1.789245 0.000000 39 H 2.452013 2.447348 3.081252 0.000000 40 H 5.029054 2.740008 2.564593 2.835741 0.000000 41 H 5.402786 4.116712 2.830919 3.840120 2.429366 42 H 4.319267 4.979690 4.490203 3.072683 3.822124 43 H 2.950215 5.426582 6.485161 4.881760 7.488136 44 H 10.076940 10.627429 9.098716 9.783069 9.475479 45 H 8.834158 9.765261 8.304630 8.900802 9.015022 46 H 3.263358 6.562326 7.294496 5.194673 8.014805 47 H 2.982783 6.432243 6.797636 5.237755 7.900860 48 H 5.594114 4.663086 4.664491 3.271076 2.483453 49 H 6.727183 6.001701 5.038367 4.967586 3.743613 50 H 5.834656 8.700657 9.444664 8.136800 10.783634 41 42 43 44 45 41 H 0.000000 42 H 3.060067 0.000000 43 H 8.276821 7.071800 0.000000 44 H 7.088964 7.247547 12.782537 0.000000 45 H 6.696405 6.584149 11.403891 1.748184 0.000000 46 H 8.394899 6.456557 2.284407 11.913779 10.510048 47 H 7.857581 6.125084 2.920380 10.763303 9.262098 48 H 3.358726 2.876026 8.017312 9.267583 8.947870 49 H 2.312331 2.873774 9.586169 6.542525 6.542978 50 H 11.134299 9.702143 3.550749 14.222901 12.623502 46 47 48 49 50 46 H 0.000000 47 H 1.628719 0.000000 48 H 7.936356 8.036193 0.000000 49 H 9.257347 8.853340 2.986040 0.000000 50 H 3.604695 3.722926 11.213176 12.380854 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033579 1.446321 2.967721 2 6 0 -5.795008 -0.162309 -0.178564 3 6 0 -1.698812 -1.678301 -0.032148 4 6 0 4.286590 -0.402014 0.482532 5 6 0 3.211454 0.652201 0.214157 6 6 0 0.971389 2.222794 1.185163 7 6 0 -3.800200 -1.905838 0.174177 8 6 0 -5.142693 -2.311995 0.359078 9 6 0 -3.607001 -0.572918 -0.189596 10 6 0 0.315172 2.048329 -0.185670 11 6 0 -0.869750 3.011475 -0.418998 12 6 0 -2.096791 2.092600 -0.251172 13 6 0 -1.533004 0.753310 -0.779015 14 6 0 5.056764 -0.696265 -0.820455 15 6 0 6.227586 -1.641456 -0.505810 16 7 0 -5.478243 -3.564946 0.713499 17 7 0 4.137693 -1.162597 -1.858322 18 7 0 -6.124806 -1.405094 0.173367 19 7 0 -4.569088 0.346546 -0.383850 20 7 0 -2.595926 -2.579471 0.271823 21 7 0 -2.235369 -0.424450 -0.304786 22 8 0 -0.785514 3.480416 -1.742405 23 8 0 -3.157061 2.622835 -0.981270 24 8 0 6.812445 -2.076087 -1.639282 25 8 0 6.582984 -1.958709 0.606492 26 8 0 -0.197252 0.709025 -0.266007 27 16 0 2.023068 0.763100 1.611849 28 1 0 2.355304 1.701256 3.785566 29 1 0 3.585262 2.328441 2.634503 30 1 0 3.717797 0.663297 3.299985 31 1 0 -6.623568 0.527008 -0.321056 32 1 0 -0.631501 -1.842156 -0.068835 33 1 0 3.829335 -1.334581 0.836513 34 1 0 4.994703 -0.081402 1.250612 35 1 0 3.628496 1.650249 0.041809 36 1 0 2.608991 0.351439 -0.648608 37 1 0 1.594725 3.121376 1.222501 38 1 0 0.226278 2.257932 1.986189 39 1 0 1.048033 2.212590 -0.983117 40 1 0 -0.883439 3.842751 0.302736 41 1 0 -2.334996 1.963780 0.816809 42 1 0 -1.511470 0.765767 -1.875882 43 1 0 5.506945 0.235927 -1.189243 44 1 0 -6.454489 -3.805370 0.807067 45 1 0 -4.770472 -4.274015 0.831615 46 1 0 4.592909 -1.138816 -2.768210 47 1 0 3.879793 -2.135690 -1.695627 48 1 0 -1.707159 3.630956 -2.030538 49 1 0 -3.913097 1.984513 -0.873174 50 1 0 7.552213 -2.660201 -1.381944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2702629 0.0763191 0.0669851 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2731.9847756745 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02390888 A.U. after 11 cycles Convg = 0.9953D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000184425 RMS 0.000050103 Step number 22 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 1.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00115 0.00238 0.00250 0.00301 0.00325 Eigenvalues --- 0.00363 0.00488 0.00545 0.00653 0.00804 Eigenvalues --- 0.01024 0.01301 0.01638 0.01854 0.02097 Eigenvalues --- 0.02178 0.02223 0.02296 0.02347 0.02375 Eigenvalues --- 0.02626 0.02737 0.02764 0.03051 0.03340 Eigenvalues --- 0.03465 0.03841 0.03976 0.04018 0.04206 Eigenvalues --- 0.04224 0.04302 0.04376 0.04433 0.04562 Eigenvalues --- 0.04838 0.04857 0.05089 0.05188 0.05246 Eigenvalues --- 0.05461 0.05481 0.05671 0.06107 0.06263 Eigenvalues --- 0.06515 0.06580 0.07216 0.07364 0.07713 Eigenvalues --- 0.07769 0.07814 0.09114 0.09221 0.09739 Eigenvalues --- 0.11419 0.11844 0.12640 0.12679 0.13685 Eigenvalues --- 0.13893 0.14243 0.15485 0.15916 0.15972 Eigenvalues --- 0.15999 0.16000 0.16001 0.16007 0.16026 Eigenvalues --- 0.16053 0.16140 0.16486 0.16901 0.17504 Eigenvalues --- 0.17855 0.17981 0.19117 0.20053 0.20551 Eigenvalues --- 0.22005 0.22456 0.23048 0.23604 0.23771 Eigenvalues --- 0.24263 0.24897 0.25004 0.25020 0.25143 Eigenvalues --- 0.25772 0.25874 0.26026 0.26565 0.26963 Eigenvalues --- 0.27790 0.28120 0.28350 0.28914 0.29391 Eigenvalues --- 0.33975 0.34110 0.34312 0.34328 0.34356 Eigenvalues --- 0.34410 0.34488 0.34640 0.34661 0.34718 Eigenvalues --- 0.34834 0.34869 0.34876 0.34921 0.35135 Eigenvalues --- 0.36381 0.36752 0.38526 0.38899 0.39884 Eigenvalues --- 0.41427 0.41739 0.43121 0.43966 0.44017 Eigenvalues --- 0.44091 0.44646 0.47135 0.49994 0.50622 Eigenvalues --- 0.50936 0.51549 0.52003 0.52918 0.53841 Eigenvalues --- 0.55238 0.55736 0.61235 0.62911 0.64662 Eigenvalues --- 0.72281 0.79464 0.85081 0.979311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.272 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.04459 0.11741 -0.18754 -0.02687 0.05241 Cosine: 0.626 > 0.500 Length: 1.422 GDIIS step was calculated using 5 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01820545 RMS(Int)= 0.00006915 Iteration 2 RMS(Cart)= 0.00013271 RMS(Int)= 0.00001150 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44652 0.00005 -0.00001 0.00036 0.00035 3.44687 R2 2.06484 -0.00005 0.00002 -0.00008 -0.00006 2.06478 R3 2.06450 -0.00000 0.00003 -0.00007 -0.00005 2.06445 R4 2.06290 -0.00000 -0.00001 0.00004 0.00003 2.06294 R5 2.51918 -0.00001 0.00004 0.00006 0.00010 2.51928 R6 2.53812 0.00002 0.00002 0.00000 0.00003 2.53815 R7 2.05448 -0.00011 0.00003 -0.00007 -0.00004 2.05444 R8 2.47064 -0.00001 0.00008 0.00004 0.00012 2.47076 R9 2.62826 0.00001 0.00005 0.00001 0.00007 2.62833 R10 2.04173 -0.00007 0.00004 -0.00007 -0.00003 2.04171 R11 2.89030 0.00004 -0.00000 -0.00006 -0.00006 2.89024 R12 2.91381 0.00001 -0.00016 -0.00035 -0.00050 2.91331 R13 2.07359 -0.00002 0.00012 -0.00003 0.00009 2.07368 R14 2.06505 0.00000 -0.00003 0.00005 0.00002 2.06507 R15 3.47324 0.00018 -0.00020 0.00033 0.00013 3.47338 R16 2.06986 -0.00005 0.00008 -0.00008 -0.00000 2.06985 R17 2.06818 -0.00003 0.00000 -0.00010 -0.00010 2.06808 R18 2.89087 -0.00008 0.00018 0.00045 0.00063 2.89150 R19 3.49410 0.00001 0.00007 0.00067 0.00074 3.49484 R20 2.06784 0.00007 -0.00004 0.00006 0.00002 2.06786 R21 2.06842 -0.00001 -0.00010 0.00008 -0.00002 2.06840 R22 2.67344 0.00001 0.00004 0.00004 0.00008 2.67352 R23 2.63638 -0.00000 -0.00009 -0.00005 -0.00014 2.63623 R24 2.61411 0.00005 0.00004 0.00021 0.00025 2.61436 R25 2.54103 -0.00008 -0.00000 -0.00002 -0.00002 2.54100 R26 2.55043 0.00001 0.00001 -0.00001 0.00000 2.55044 R27 2.54150 -0.00001 -0.00010 -0.00021 -0.00032 2.54118 R28 2.61622 0.00006 0.00006 0.00008 0.00014 2.61637 R29 2.91908 0.00003 -0.00011 -0.00083 -0.00092 2.91816 R30 2.71409 0.00004 0.00019 0.00083 0.00103 2.71512 R31 2.07008 -0.00009 0.00016 -0.00037 -0.00021 2.06987 R32 2.91418 -0.00016 0.00016 -0.00047 -0.00031 2.91387 R33 2.65801 -0.00003 0.00024 -0.00056 -0.00033 2.65769 R34 2.08051 -0.00000 0.00001 -0.00001 0.00000 2.08051 R35 2.92155 -0.00001 0.00041 0.00031 0.00070 2.92225 R36 2.63097 0.00016 -0.00027 0.00013 -0.00014 2.63083 R37 2.08206 -0.00006 0.00007 0.00003 0.00010 2.08216 R38 2.74195 -0.00007 -0.00012 0.00019 0.00007 2.74201 R39 2.70526 -0.00006 -0.00002 -0.00006 -0.00009 2.70517 R40 2.07331 0.00006 -0.00008 -0.00003 -0.00011 2.07320 R41 2.90503 0.00002 0.00011 0.00048 0.00059 2.90561 R42 2.76400 -0.00001 0.00008 -0.00017 -0.00009 2.76390 R43 2.07668 0.00003 0.00003 0.00019 0.00022 2.07690 R44 2.54638 -0.00002 -0.00012 0.00019 0.00008 2.54646 R45 2.28663 -0.00011 0.00008 -0.00007 0.00001 2.28664 R46 1.90817 -0.00010 0.00003 0.00000 0.00003 1.90820 R47 1.90635 -0.00010 0.00004 -0.00000 0.00004 1.90639 R48 1.92315 -0.00000 0.00006 0.00007 0.00013 1.92327 R49 1.92705 -0.00001 0.00009 0.00005 0.00014 1.92719 R50 1.84683 -0.00008 0.00037 -0.00044 -0.00007 1.84675 R51 1.88095 -0.00013 -0.00023 -0.00063 -0.00086 1.88008 R52 1.84640 -0.00008 0.00013 0.00020 0.00033 1.84673 A1 1.87539 0.00003 0.00007 0.00034 0.00040 1.87580 A2 1.93426 -0.00001 0.00019 -0.00032 -0.00013 1.93413 A3 1.88058 -0.00010 -0.00029 -0.00039 -0.00068 1.87990 A4 1.93197 0.00001 0.00001 0.00018 0.00019 1.93216 A5 1.90563 0.00003 -0.00001 0.00003 0.00002 1.90565 A6 1.93424 0.00003 0.00003 0.00015 0.00019 1.93443 A7 2.23871 -0.00006 -0.00012 -0.00011 -0.00024 2.23848 A8 2.02322 0.00001 0.00006 -0.00003 0.00003 2.02324 A9 2.02125 0.00005 0.00008 0.00014 0.00022 2.02146 A10 1.98478 -0.00001 -0.00002 0.00002 0.00001 1.98479 A11 2.19100 -0.00001 -0.00005 -0.00012 -0.00018 2.19082 A12 2.10733 0.00002 0.00007 0.00010 0.00016 2.10750 A13 1.91173 0.00005 0.00008 0.00013 0.00021 1.91194 A14 1.92780 -0.00000 0.00015 -0.00041 -0.00026 1.92754 A15 1.95693 -0.00001 -0.00037 0.00031 -0.00006 1.95687 A16 1.89501 -0.00002 0.00010 0.00013 0.00022 1.89523 A17 1.90316 -0.00003 0.00004 -0.00007 -0.00002 1.90314 A18 1.86777 0.00001 0.00001 -0.00009 -0.00008 1.86769 A19 1.94192 -0.00007 -0.00004 -0.00139 -0.00144 1.94048 A20 1.96928 -0.00000 -0.00013 -0.00041 -0.00054 1.96874 A21 1.91332 -0.00008 0.00035 0.00065 0.00099 1.91431 A22 1.88690 0.00003 0.00035 -0.00008 0.00027 1.88716 A23 1.83396 0.00009 -0.00030 0.00056 0.00026 1.83422 A24 1.91342 0.00003 -0.00024 0.00076 0.00052 1.91394 A25 1.93986 0.00014 -0.00036 0.00019 -0.00018 1.93968 A26 1.94828 -0.00002 0.00034 0.00053 0.00087 1.94915 A27 1.94705 0.00001 0.00002 0.00080 0.00082 1.94787 A28 1.89273 -0.00005 -0.00003 -0.00027 -0.00029 1.89244 A29 1.81693 -0.00010 0.00019 -0.00107 -0.00088 1.81605 A30 1.91394 0.00001 -0.00018 -0.00032 -0.00050 1.91344 A31 2.02616 0.00001 -0.00004 -0.00019 -0.00023 2.02593 A32 2.31459 -0.00000 0.00002 0.00020 0.00023 2.31482 A33 1.94240 -0.00001 0.00001 -0.00001 0.00001 1.94240 A34 2.13977 0.00002 -0.00003 0.00015 0.00011 2.13988 A35 2.07104 -0.00001 0.00001 -0.00004 -0.00003 2.07101 A36 2.07238 -0.00002 0.00003 -0.00011 -0.00009 2.07229 A37 2.20407 -0.00004 0.00005 0.00031 0.00036 2.20443 A38 1.83522 -0.00000 0.00004 0.00003 0.00007 1.83530 A39 2.24389 0.00004 -0.00009 -0.00034 -0.00043 2.24346 A40 1.97501 -0.00008 0.00058 -0.00024 0.00031 1.97532 A41 1.88548 0.00006 -0.00013 -0.00027 -0.00042 1.88506 A42 1.92650 -0.00002 -0.00007 -0.00028 -0.00033 1.92617 A43 1.87476 0.00002 -0.00004 -0.00042 -0.00039 1.87437 A44 1.88571 0.00004 0.00011 0.00088 0.00098 1.88669 A45 1.91538 -0.00003 -0.00049 0.00033 -0.00018 1.91520 A46 1.79507 -0.00001 0.00022 0.00015 0.00044 1.79551 A47 1.87975 0.00008 -0.00032 0.00046 0.00013 1.87987 A48 1.96200 -0.00002 -0.00033 0.00020 -0.00015 1.96185 A49 1.92698 -0.00006 0.00054 -0.00150 -0.00097 1.92602 A50 1.94836 0.00005 -0.00011 0.00053 0.00039 1.94876 A51 1.94530 -0.00003 0.00000 0.00012 0.00014 1.94544 A52 1.76080 0.00002 -0.00018 0.00034 0.00019 1.76099 A53 1.89859 -0.00002 0.00005 -0.00008 -0.00004 1.89855 A54 1.92536 -0.00001 0.00009 -0.00016 -0.00008 1.92529 A55 2.01373 -0.00002 0.00038 -0.00035 0.00001 2.01374 A56 1.88442 0.00002 -0.00012 0.00002 -0.00010 1.88431 A57 1.96947 0.00001 -0.00021 0.00023 0.00003 1.96950 A58 1.99880 0.00002 0.00023 -0.00081 -0.00059 1.99821 A59 1.81802 0.00003 0.00019 0.00080 0.00102 1.81903 A60 1.91628 -0.00007 0.00078 -0.00054 0.00024 1.91653 A61 1.88539 -0.00009 0.00029 -0.00074 -0.00047 1.88493 A62 1.92353 0.00008 -0.00084 0.00078 -0.00006 1.92348 A63 1.91803 0.00003 -0.00064 0.00054 -0.00011 1.91793 A64 1.90159 -0.00006 0.00038 -0.00054 -0.00016 1.90143 A65 1.92475 0.00002 -0.00008 -0.00021 -0.00029 1.92446 A66 1.90321 0.00001 -0.00015 -0.00017 -0.00032 1.90289 A67 2.01283 0.00005 0.00007 0.00115 0.00121 2.01404 A68 1.85276 -0.00001 -0.00016 -0.00033 -0.00049 1.85228 A69 1.86475 -0.00001 -0.00009 0.00006 -0.00003 1.86472 A70 1.93555 0.00005 0.00002 0.00003 0.00004 1.93560 A71 2.18102 -0.00004 -0.00009 -0.00010 -0.00019 2.18082 A72 2.16662 -0.00001 0.00007 0.00008 0.00014 2.16676 A73 2.08008 -0.00000 0.00001 -0.00026 -0.00025 2.07983 A74 2.10683 0.00001 -0.00010 -0.00012 -0.00022 2.10661 A75 2.09452 -0.00001 -0.00005 -0.00027 -0.00032 2.09420 A76 1.92400 -0.00003 -0.00025 -0.00022 -0.00048 1.92352 A77 1.92831 0.00005 -0.00042 -0.00017 -0.00059 1.92772 A78 1.85258 -0.00002 -0.00012 -0.00038 -0.00050 1.85208 A79 2.07458 0.00003 0.00003 0.00012 0.00015 2.07473 A80 1.95180 0.00006 0.00008 -0.00009 -0.00001 1.95178 A81 1.81862 0.00002 -0.00001 -0.00006 -0.00007 1.81855 A82 1.84339 0.00001 -0.00004 -0.00001 -0.00005 1.84333 A83 2.22571 0.00001 -0.00026 0.00057 0.00029 2.22600 A84 2.20660 -0.00003 0.00009 -0.00117 -0.00109 2.20551 A85 1.84655 0.00009 0.00071 -0.00066 0.00006 1.84661 A86 1.85174 -0.00008 0.00021 0.00083 0.00104 1.85277 A87 1.87539 0.00000 0.00031 -0.00015 0.00016 1.87554 A88 1.90086 -0.00007 -0.00023 0.00155 0.00143 1.90229 A89 1.80257 -0.00005 0.00027 -0.00150 -0.00123 1.80134 A90 1.76294 -0.00004 0.00033 -0.00128 -0.00095 1.76199 A91 1.81307 -0.00007 0.00078 0.00010 0.00088 1.81395 D1 2.97591 -0.00003 -0.00004 0.00079 0.00075 2.97666 D2 1.10352 0.00007 -0.00104 0.00149 0.00045 1.10397 D3 0.86306 -0.00005 -0.00020 0.00054 0.00034 0.86340 D4 -1.00933 0.00005 -0.00120 0.00124 0.00004 -1.00929 D5 -1.25588 -0.00002 -0.00017 0.00080 0.00063 -1.25525 D6 -3.12827 0.00008 -0.00118 0.00150 0.00033 -3.12794 D7 -0.00205 -0.00007 -0.00070 0.00026 -0.00045 -0.00250 D8 3.13557 0.00007 0.00179 -0.00103 0.00076 3.13633 D9 -0.00118 0.00006 0.00101 -0.00004 0.00097 -0.00021 D10 -3.13881 -0.00008 -0.00149 0.00126 -0.00023 -3.13904 D11 0.02039 -0.00001 0.00007 0.00209 0.00215 0.02255 D12 -3.13401 -0.00001 -0.00025 0.00160 0.00135 -3.13266 D13 -0.02750 0.00000 -0.00039 -0.00108 -0.00147 -0.02897 D14 -3.04359 0.00008 0.00150 0.00403 0.00553 -3.03806 D15 3.12622 0.00000 -0.00009 -0.00061 -0.00071 3.12551 D16 0.11014 0.00008 0.00180 0.00449 0.00630 0.11643 D17 2.91499 0.00002 0.00047 -0.00157 -0.00111 2.91388 D18 -1.24379 0.00001 0.00080 -0.00300 -0.00220 -1.24599 D19 0.89402 -0.00001 0.00065 -0.00183 -0.00118 0.89284 D20 0.82855 0.00001 0.00020 -0.00155 -0.00135 0.82720 D21 2.95295 -0.00000 0.00054 -0.00298 -0.00244 2.95051 D22 -1.19242 -0.00002 0.00039 -0.00181 -0.00142 -1.19384 D23 -1.25294 0.00001 0.00033 -0.00136 -0.00103 -1.25397 D24 0.87146 -0.00000 0.00067 -0.00279 -0.00212 0.86934 D25 3.00927 -0.00002 0.00052 -0.00162 -0.00110 3.00817 D26 3.03706 -0.00003 -0.00066 0.00012 -0.00054 3.03652 D27 -1.02042 0.00001 -0.00035 0.00105 0.00069 -1.01973 D28 1.02201 0.00000 -0.00060 0.00090 0.00030 1.02231 D29 -1.13965 -0.00001 -0.00037 -0.00023 -0.00060 -1.14025 D30 1.08606 0.00003 -0.00007 0.00070 0.00063 1.08669 D31 3.12848 0.00002 -0.00031 0.00056 0.00024 3.12873 D32 0.88963 -0.00003 -0.00028 -0.00030 -0.00058 0.88905 D33 3.11534 0.00001 0.00003 0.00062 0.00065 3.11598 D34 -1.12542 0.00001 -0.00022 0.00048 0.00026 -1.12516 D35 1.18057 0.00002 0.00134 -0.01229 -0.01096 1.16962 D36 3.01484 -0.00006 0.00202 -0.01412 -0.01210 3.00275 D37 -0.99108 0.00005 0.00128 -0.01080 -0.00951 -1.00059 D38 0.84320 -0.00004 0.00197 -0.01262 -0.01065 0.83254 D39 -3.03334 -0.00005 0.00155 -0.01192 -0.01037 -3.04370 D40 -1.19907 -0.00014 0.00224 -0.01374 -0.01151 -1.21057 D41 2.85085 -0.00001 -0.00359 -0.00524 -0.00880 2.84205 D42 0.77759 -0.00003 -0.00381 -0.00439 -0.00823 0.76936 D43 -1.31669 -0.00002 -0.00309 -0.00447 -0.00755 -1.32424 D44 -1.31668 0.00001 -0.00364 -0.00508 -0.00870 -1.32537 D45 2.89325 -0.00001 -0.00386 -0.00424 -0.00813 2.88512 D46 0.79897 -0.00000 -0.00315 -0.00431 -0.00745 0.79152 D47 0.83145 0.00001 -0.00362 -0.00452 -0.00811 0.82335 D48 -1.24181 -0.00000 -0.00384 -0.00367 -0.00754 -1.24934 D49 2.94711 0.00000 -0.00312 -0.00374 -0.00686 2.94024 D50 2.85317 -0.00007 0.00138 -0.01326 -0.01188 2.84129 D51 0.98906 0.00002 0.00077 -0.01128 -0.01051 0.97855 D52 0.70526 -0.00009 0.00122 -0.01387 -0.01265 0.69261 D53 -1.15885 -0.00001 0.00061 -0.01189 -0.01128 -1.17013 D54 -1.33172 -0.00004 0.00134 -0.01285 -0.01151 -1.34323 D55 3.08735 0.00004 0.00073 -0.01087 -0.01014 3.07721 D56 -3.13853 0.00000 -0.00041 0.00164 0.00124 -3.13730 D57 0.00200 0.00002 -0.00027 0.00018 -0.00008 0.00191 D58 0.01357 -0.00002 0.00060 0.00026 0.00086 0.01443 D59 -3.12908 0.00000 0.00074 -0.00120 -0.00046 -3.12954 D60 -0.00580 -0.00003 0.00069 0.00004 0.00073 -0.00507 D61 3.13927 -0.00002 0.00027 0.00064 0.00091 3.14017 D62 3.12749 -0.00001 -0.00011 0.00114 0.00103 3.12852 D63 -0.01063 -0.00001 -0.00053 0.00174 0.00121 -0.00942 D64 3.12592 0.00003 -0.00068 -0.00101 -0.00169 3.12423 D65 -0.00554 0.00001 0.00029 -0.00234 -0.00205 -0.00759 D66 -3.11294 0.00010 0.00027 0.00557 0.00584 -3.10710 D67 -0.03506 -0.00004 -0.00102 -0.00607 -0.00710 -0.04215 D68 0.02972 0.00008 0.00013 0.00703 0.00716 0.03688 D69 3.10760 -0.00006 -0.00117 -0.00461 -0.00578 3.10182 D70 0.00149 0.00002 0.00027 -0.00032 -0.00005 0.00144 D71 -3.14113 0.00004 0.00041 -0.00172 -0.00132 3.14074 D72 0.00526 -0.00001 -0.00099 -0.00012 -0.00110 0.00416 D73 -3.14062 -0.00001 -0.00046 -0.00086 -0.00132 3.14124 D74 0.02150 0.00001 0.00053 -0.00044 0.00010 0.02159 D75 3.03939 -0.00007 -0.00136 -0.00531 -0.00667 3.03271 D76 -3.11651 0.00001 0.00010 0.00018 0.00028 -3.11624 D77 -0.09863 -0.00006 -0.00180 -0.00469 -0.00649 -0.10512 D78 -1.82369 -0.00004 -0.00082 0.00788 0.00707 -1.81662 D79 2.42390 -0.00001 -0.00141 0.00931 0.00790 2.43180 D80 0.27431 -0.00001 -0.00098 0.00870 0.00773 0.28204 D81 0.25576 0.00000 -0.00066 0.00713 0.00648 0.26224 D82 -1.77983 0.00004 -0.00125 0.00855 0.00730 -1.77253 D83 2.35376 0.00004 -0.00082 0.00795 0.00714 2.36090 D84 2.32098 -0.00000 -0.00119 0.00776 0.00658 2.32756 D85 0.28539 0.00003 -0.00178 0.00919 0.00741 0.29279 D86 -1.86421 0.00003 -0.00136 0.00858 0.00724 -1.85696 D87 2.32742 -0.00003 0.00107 -0.01015 -0.00907 2.31835 D88 0.19143 0.00002 0.00047 -0.00946 -0.00898 0.18245 D89 -1.85450 -0.00003 0.00062 -0.01046 -0.00984 -1.86434 D90 -0.56171 -0.00001 0.00067 -0.00241 -0.00175 -0.56346 D91 -2.68686 0.00001 0.00031 -0.00215 -0.00185 -2.68871 D92 1.42737 0.00002 0.00048 -0.00228 -0.00180 1.42557 D93 1.43991 0.00005 0.00065 -0.00244 -0.00178 1.43813 D94 -0.68524 0.00007 0.00029 -0.00217 -0.00188 -0.68712 D95 -2.85419 0.00008 0.00047 -0.00231 -0.00183 -2.85602 D96 -2.66908 0.00000 0.00098 -0.00301 -0.00204 -2.67112 D97 1.48895 0.00002 0.00062 -0.00275 -0.00213 1.48682 D98 -0.68000 0.00003 0.00079 -0.00288 -0.00209 -0.68209 D99 2.59100 0.00012 0.00288 0.01492 0.01783 2.60882 D100 0.64352 0.00012 0.00251 0.01523 0.01771 0.66124 D101 -1.53242 0.00013 0.00226 0.01556 0.01782 -1.51460 D102 2.75060 -0.00003 0.00020 -0.00414 -0.00393 2.74667 D103 0.69514 0.00005 -0.00039 -0.00333 -0.00372 0.69142 D104 -1.35800 0.00003 -0.00012 -0.00414 -0.00426 -1.36225 D105 -1.49042 -0.00004 0.00032 -0.00418 -0.00386 -1.49427 D106 2.73730 0.00004 -0.00027 -0.00338 -0.00364 2.73366 D107 0.68417 0.00002 -0.00000 -0.00418 -0.00418 0.67999 D108 0.73083 -0.00004 0.00023 -0.00413 -0.00390 0.72693 D109 -1.32464 0.00004 -0.00037 -0.00332 -0.00368 -1.32832 D110 2.90541 0.00003 -0.00009 -0.00412 -0.00422 2.90119 D111 3.10565 -0.00000 -0.00073 -0.00496 -0.00567 3.09997 D112 1.14278 -0.00000 -0.00075 -0.00513 -0.00589 1.13689 D113 -1.03493 -0.00002 -0.00072 -0.00506 -0.00578 -1.04071 D114 -2.55748 -0.00004 -0.00134 0.00405 0.00271 -2.55477 D115 0.73452 0.00005 0.00095 0.01006 0.01099 0.74551 D116 -0.54074 -0.00005 -0.00078 0.00409 0.00332 -0.53742 D117 2.75125 0.00004 0.00150 0.01010 0.01161 2.76286 D118 1.55497 -0.00002 -0.00188 0.00475 0.00287 1.55784 D119 -1.43622 0.00007 0.00041 0.01075 0.01116 -1.42507 D120 -0.56211 -0.00001 -0.00008 0.00804 0.00793 -0.55418 D121 -2.69421 -0.00001 -0.00060 0.00891 0.00830 -2.68591 D122 1.48981 -0.00007 0.00062 0.00810 0.00872 1.49853 D123 2.98914 -0.00001 -0.00127 -0.00739 -0.00866 2.98048 D124 -0.15183 -0.00011 -0.00103 -0.01286 -0.01390 -0.16573 D125 0.81431 -0.00002 -0.00152 -0.00752 -0.00904 0.80526 D126 -2.32667 -0.00013 -0.00128 -0.01300 -0.01428 -2.34095 D127 -1.24672 -0.00003 -0.00134 -0.00804 -0.00938 -1.25610 D128 1.89550 -0.00013 -0.00110 -0.01351 -0.01462 1.88088 D129 2.90026 0.00002 0.00242 0.00113 0.00355 2.90381 D130 -1.34078 0.00000 0.00185 0.00043 0.00229 -1.33849 D131 -1.22020 -0.00001 0.00291 0.00110 0.00402 -1.21618 D132 0.82194 -0.00002 0.00235 0.00040 0.00276 0.82470 D133 0.83411 0.00000 0.00269 0.00141 0.00411 0.83822 D134 2.87626 -0.00001 0.00213 0.00071 0.00284 2.87910 D135 3.12920 -0.00006 0.00027 -0.00306 -0.00279 3.12641 D136 -0.01301 0.00005 0.00004 0.00235 0.00239 -0.01061 Item Value Threshold Converged? Maximum Force 0.000184 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.081470 0.010000 NO RMS Displacement 0.018239 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.506770 0.000000 3 C 6.398478 4.370220 0.000000 4 C 3.330312 10.085277 6.110684 0.000000 5 C 2.870106 9.027532 5.403275 1.529451 0.000000 6 C 2.833603 7.301286 4.871053 4.285872 2.904380 7 C 8.097293 2.672941 2.123813 8.201926 7.430241 8 C 9.361186 2.310068 3.523649 9.592167 8.832980 9 C 7.616776 2.226095 2.210894 7.900999 6.911377 10 C 4.204344 6.500270 4.236723 4.712808 3.234681 11 C 5.399083 5.867606 4.776520 6.248644 4.753579 12 C 6.086978 4.335798 3.797632 6.883896 5.507027 13 C 5.942558 4.398957 2.549374 6.054255 4.829401 14 C 4.790798 10.856164 6.832964 1.541658 2.508717 15 C 5.626176 12.093885 7.908785 2.505984 3.857052 16 N 10.121826 3.531929 4.289874 10.233898 9.636378 17 N 5.588483 10.090212 6.091742 2.465308 2.905541 18 N 9.986303 1.333143 4.439190 10.438659 9.531773 19 N 8.376614 1.343130 3.529974 8.910595 7.786507 20 N 7.410986 4.035092 1.307470 7.187651 6.607502 21 N 6.466478 3.571354 1.390852 6.546730 5.546989 22 O 6.396960 6.387651 5.509108 6.768882 5.274764 23 O 7.433139 3.922091 4.641401 8.160543 6.762270 24 O 6.910888 12.802044 8.628770 3.698520 4.883299 25 O 5.437860 12.521065 8.295380 2.777960 4.282281 26 O 4.627912 5.667807 2.828829 4.667517 3.421700 27 S 1.824005 8.060246 4.721992 2.783710 1.838032 28 H 1.092634 9.259585 6.507131 4.356704 3.818791 29 H 1.092461 10.102919 7.127808 3.533286 2.966238 30 H 1.091659 10.155122 6.755953 3.052332 3.124847 31 H 10.242751 1.087164 5.403729 10.960877 9.829238 32 H 5.764032 5.431011 1.080425 5.120486 4.548729 33 H 3.576999 9.731824 5.583251 1.097346 2.171545 34 H 3.008784 10.866831 6.973774 1.092786 2.189089 35 H 2.996389 9.572278 6.241787 2.199391 1.095319 36 H 3.801961 8.403541 4.756826 2.159714 1.094381 37 H 2.807952 8.209868 5.944917 4.495691 3.126309 38 H 3.088142 6.839473 4.814998 5.080143 3.825210 39 H 4.482150 7.292933 4.859353 4.417430 2.924313 40 H 5.311502 6.362090 5.589417 6.693246 5.193832 41 H 5.800790 4.188971 3.790997 7.025793 5.715106 42 H 6.676357 4.691074 3.068473 6.364033 5.154315 43 H 4.981787 11.323206 7.501575 2.165504 2.722398 44 H 11.051438 3.831047 5.277055 11.239785 10.626420 45 H 9.898787 4.356160 4.113755 9.820973 9.362539 46 H 6.476778 10.714606 6.833763 3.346989 3.743985 47 H 5.928081 9.957433 5.796835 2.811456 3.442089 48 H 7.227494 5.883777 5.684074 7.657355 6.176922 49 H 7.952176 2.941581 4.363255 8.635438 7.313408 50 H 7.483899 13.603225 9.364645 4.386117 5.689043 6 7 8 9 10 6 C 0.000000 7 C 6.383825 0.000000 8 C 7.652357 1.414765 0.000000 9 C 5.532504 1.395034 2.383870 0.000000 10 C 1.530117 5.719008 7.008405 4.718430 0.000000 11 C 2.566286 5.756024 6.872583 4.517335 1.544225 12 C 3.386380 4.368877 5.392694 3.066460 2.413175 13 C 3.503093 3.621633 4.869604 2.530757 2.335023 14 C 5.408830 8.955837 10.354068 8.658080 5.514638 15 C 6.739669 10.021158 11.387778 9.873042 6.977083 16 N 8.673293 2.420708 1.344642 3.642580 8.117954 17 N 5.551983 8.181040 9.561577 7.910190 5.271735 18 N 8.031169 2.377946 1.349633 2.676182 7.318509 19 N 6.053396 2.444551 2.819339 1.344733 5.177802 20 N 6.041918 1.383461 2.562549 2.293834 5.485170 21 N 4.408874 2.207460 3.529330 1.384521 3.553552 22 O 3.641294 6.462026 7.545601 5.176269 2.384067 23 O 4.676380 4.720578 5.488555 3.325835 3.608388 24 O 7.785115 10.722701 12.074802 10.593364 7.832828 25 O 7.019743 10.375687 11.715948 10.302927 7.482075 26 O 2.400992 4.474712 5.830606 3.644783 1.436781 27 S 1.849389 6.545376 7.879378 6.043565 2.793243 28 H 2.991227 7.996375 9.172144 7.518980 4.479119 29 H 2.989574 8.849776 10.135103 8.244560 4.320692 30 H 3.800250 8.521908 9.785043 8.194746 5.061959 31 H 7.926225 3.759880 3.273558 3.213446 7.107838 32 H 4.533315 3.178697 4.555867 3.237236 4.002201 33 H 4.577571 7.655329 9.012423 7.528104 4.990379 34 H 4.631303 9.022525 10.394839 8.715359 5.331013 35 H 2.945558 8.201625 9.595999 7.541645 3.327452 36 H 3.097954 6.803655 8.217527 6.268024 2.894227 37 H 1.094264 7.443930 8.696198 6.532428 2.185328 38 H 1.094551 6.063600 7.232622 5.233107 2.184632 39 H 2.169627 6.469774 7.788839 5.487172 1.095327 40 H 2.617080 6.450098 7.489514 5.214169 2.211964 41 H 3.330055 4.190151 5.140840 3.014090 2.833708 42 H 4.204895 4.067016 5.251816 2.999483 2.805560 43 H 5.491900 9.605551 11.016825 9.170659 5.582158 44 H 9.568821 3.324705 2.037425 4.421206 9.006378 45 H 8.672399 2.642380 2.052040 4.011700 8.178610 46 H 6.337482 8.876451 10.238859 8.577889 5.934508 47 H 5.985046 7.861702 9.205622 7.762952 5.710913 48 H 4.417407 6.327246 7.278470 4.977555 3.165520 49 H 5.302236 4.033392 4.639122 2.667617 4.283941 50 H 8.588547 11.443943 12.775509 11.386679 8.718013 11 12 13 14 15 11 C 0.000000 12 C 1.541953 0.000000 13 C 2.381279 1.546387 0.000000 14 C 7.004075 7.690184 6.732306 0.000000 15 C 8.489131 9.120448 8.116128 1.537585 0.000000 16 N 8.111792 6.663901 6.035977 10.980667 11.884563 17 N 6.685135 7.209189 6.068233 1.462595 2.536199 18 N 6.893107 5.355052 5.161082 11.213434 12.342880 19 N 4.562009 3.032745 3.087155 9.668011 10.958898 20 N 5.891348 4.728140 3.652605 7.912070 8.869211 21 N 3.698350 2.521300 1.451011 7.287402 8.530206 22 O 1.406387 2.421568 2.985489 7.249251 8.781006 23 O 2.387021 1.392177 2.484936 8.854849 10.315578 24 O 9.298303 9.925651 8.839222 2.378735 1.347527 25 O 9.017580 9.613873 8.666465 2.441334 1.210037 26 O 2.403219 2.351240 1.431514 5.449498 6.833528 27 S 4.187697 4.704223 4.276350 4.152091 5.284712 28 H 5.460332 6.023175 6.072642 5.845466 6.664329 29 H 5.442460 6.372863 6.342854 4.811846 5.693732 30 H 6.354253 6.955879 6.642810 4.528916 5.091549 31 H 6.272135 4.794414 5.114577 11.730605 13.013277 32 H 4.869180 4.201225 2.838664 5.809139 6.842612 33 H 6.527706 6.928517 5.974426 2.158573 2.765730 34 H 6.830694 7.556270 6.874275 2.161060 2.652551 35 H 4.711012 5.730721 5.275946 2.879816 4.229905 36 H 4.390116 5.023464 4.143853 2.668544 4.134537 37 H 2.968182 4.106633 4.404679 5.550436 6.867109 38 H 2.746452 3.223441 3.603463 6.319826 7.577219 39 H 2.152978 3.233715 2.977743 4.962742 6.481079 40 H 1.100957 2.200604 3.338122 7.565036 9.020378 41 H 2.184291 1.101834 2.157849 8.010811 9.371941 42 H 2.755643 2.178250 1.097091 6.804359 8.218470 43 H 6.993659 7.869500 7.048606 1.099049 2.123888 44 H 8.899977 7.412420 6.892269 11.988916 12.890910 45 H 8.359844 6.992211 6.192287 10.538858 11.343075 46 H 7.263227 7.840197 6.697954 2.050233 2.835311 47 H 7.130694 7.459713 6.195477 2.054636 2.680068 48 H 1.918735 2.388990 3.152473 8.133218 9.662118 49 H 3.243616 1.923223 2.679529 9.349160 10.765937 50 H 10.203159 10.809004 9.712982 3.225386 1.887086 16 17 18 19 20 16 N 0.000000 17 N 10.183353 0.000000 18 N 2.318281 10.421993 0.000000 19 N 4.162950 8.931557 2.408029 0.000000 20 N 3.078473 7.149869 3.720677 3.589557 0.000000 21 N 4.627896 6.570279 4.039380 2.458715 2.259864 22 O 8.813022 6.787156 7.485471 5.096777 6.635908 23 O 6.825584 8.264046 5.137590 2.747517 5.382734 24 O 12.545545 2.832773 13.038351 11.676614 9.562847 25 O 12.147158 3.566881 12.712212 11.421573 9.186302 26 O 6.865957 4.966579 6.310649 4.389710 4.105733 27 S 8.687014 4.495142 8.537559 6.886644 5.833395 28 H 9.928925 6.568627 9.733067 8.199425 7.423283 29 H 10.970335 5.709814 10.686381 8.913969 8.220350 30 H 10.431231 5.474873 10.522725 9.065882 7.695319 31 H 4.373332 10.972271 2.055825 2.063480 5.121172 32 H 5.203381 5.090685 5.515971 4.515790 2.125658 33 H 9.542362 2.717806 9.954763 8.637755 6.540525 34 H 11.024601 3.400906 11.229340 9.695071 8.022957 35 H 10.479854 3.433029 10.191523 8.285195 7.488816 36 H 9.043678 2.468083 8.911028 7.156490 5.996785 37 H 9.742874 5.872255 9.011144 6.949509 7.129983 38 H 8.246777 6.465676 7.550815 5.676714 5.848824 39 H 8.883956 4.679615 8.121017 5.954046 6.152438 40 H 8.730857 7.424211 7.424176 5.130957 6.646653 41 H 6.365135 7.657725 5.118489 3.013951 4.582722 42 H 6.412299 5.965292 5.486265 3.420305 4.119423 43 H 11.731730 2.068452 11.788482 10.080907 8.654279 44 H 1.009778 11.180104 2.504083 4.712635 4.084203 45 H 1.008816 9.749982 3.239919 4.781893 2.813622 46 H 10.866315 1.017753 11.070741 9.554157 7.879533 47 H 9.710245 1.019823 10.161088 8.877679 6.729670 48 H 8.585380 7.585613 7.060733 4.665813 6.694250 49 H 5.983622 8.688956 4.183896 1.834489 4.888608 50 H 13.178133 3.758628 13.784704 12.505033 10.237935 21 22 23 24 25 21 N 0.000000 22 O 4.405099 0.000000 23 O 3.256437 2.633528 0.000000 24 O 9.264125 9.425801 11.036770 0.000000 25 O 8.986833 9.461613 10.879701 2.260641 0.000000 26 O 2.332016 3.190327 3.596666 7.650077 7.334460 27 S 4.800110 5.152403 6.076408 6.444954 5.404404 28 H 6.502181 6.604512 7.346055 7.961543 6.414695 29 H 7.064101 6.291105 7.653166 6.922514 5.585126 30 H 7.028821 7.324854 8.327463 6.424826 4.705454 31 H 4.490030 6.694951 4.106992 13.719783 13.460812 32 H 2.153710 5.579437 5.211517 7.568262 7.230609 33 H 6.222823 7.162610 8.231814 3.943788 2.839161 34 H 7.382892 7.417416 8.863931 3.954940 2.538576 35 H 6.195840 5.091966 6.913811 5.184480 4.694500 36 H 4.884457 4.756293 6.199479 4.953635 4.767837 37 H 5.432643 3.828252 5.264249 7.908190 7.139489 38 H 4.293139 4.051840 4.508404 8.677274 7.749753 39 H 4.269421 2.356828 4.228729 7.224701 7.115709 40 H 4.516751 2.079242 2.881114 9.908052 9.460546 41 H 2.638631 3.353558 2.084038 10.282677 9.736121 42 H 2.099707 2.814003 2.636854 8.793124 8.900679 43 H 7.787430 7.102804 8.978361 2.697379 3.028060 44 H 5.519702 9.575456 7.445428 13.542841 13.148199 45 H 4.747605 9.088936 7.314241 11.983754 11.566516 46 H 7.261609 7.185752 8.798803 2.657081 4.004167 47 H 6.473749 7.324298 8.526887 2.930114 3.564020 48 H 4.449888 0.977259 2.058629 10.279573 10.352506 49 H 2.991160 3.571539 0.994897 11.481066 11.305515 50 H 10.072646 10.373373 11.945695 0.977245 2.321006 26 27 28 29 30 26 O 0.000000 27 S 2.903735 0.000000 28 H 4.896196 2.391192 0.000000 29 H 5.026419 2.436556 1.797597 0.000000 30 H 5.292152 2.393777 1.780318 1.798202 0.000000 31 H 6.431218 8.851684 9.951579 10.780870 10.952966 32 H 2.592779 4.056372 6.016784 6.492926 6.020360 33 H 4.646889 2.872019 4.467299 4.070888 3.152139 34 H 5.453693 3.109243 4.059001 3.097119 2.515392 35 H 3.921498 2.414702 3.957570 2.684060 3.410190 36 H 2.831544 2.371406 4.642856 3.956246 4.109194 37 H 3.353542 2.428406 3.017288 2.560162 3.850077 38 H 2.770457 2.366700 2.849674 3.428766 4.061184 39 H 2.080090 3.132388 4.967550 4.407378 5.275479 40 H 3.259901 4.432846 5.218808 5.266150 6.347140 41 H 2.708125 4.576619 5.556612 6.199260 6.662387 42 H 2.078801 4.963784 6.924628 6.978942 7.356207 43 H 5.772456 4.500845 6.064474 4.757622 4.845713 44 H 7.792202 9.645909 10.814177 11.899767 11.374482 45 H 6.853883 8.473183 9.759896 10.789448 10.108898 46 H 5.693445 5.422659 7.480893 6.494621 6.379201 47 H 5.163077 4.769116 6.850453 6.214740 5.708980 48 H 3.737390 5.953665 7.353326 7.172079 8.165049 49 H 3.974867 6.539908 7.817027 8.281866 8.790893 50 H 8.510536 7.157107 8.515138 7.518882 6.887134 31 32 33 34 35 31 H 0.000000 32 H 6.448360 0.000000 33 H 10.665798 4.555574 0.000000 34 H 11.724438 6.012598 1.760679 0.000000 35 H 10.296460 5.465542 3.094796 2.514004 0.000000 36 H 9.214682 3.906264 2.557973 3.080324 1.789971 37 H 8.760419 5.577991 4.999811 4.662632 2.779314 38 H 7.431896 4.655206 5.214488 5.358360 3.964704 39 H 7.887594 4.484473 4.876244 5.076611 2.813421 40 H 6.665666 5.699159 7.025830 7.126252 5.019589 41 H 4.672379 4.258491 6.980849 7.607094 6.002473 42 H 5.339102 3.297049 6.355053 7.262327 5.534910 43 H 12.137848 6.530150 3.063325 2.512599 2.654859 44 H 4.479771 6.207343 10.547512 12.023493 11.455176 45 H 5.273645 4.884751 9.056723 10.608700 10.270645 46 H 11.569739 5.871898 3.689388 4.174642 4.077883 47 H 10.894123 4.760656 2.654339 3.759265 4.172020 48 H 6.066403 5.923684 7.987076 8.334532 6.049333 49 H 3.129764 5.105583 8.589900 9.374703 7.582981 50 H 14.542744 8.292458 4.530424 4.486288 6.002190 36 37 38 39 40 36 H 0.000000 37 H 3.510976 0.000000 38 H 4.034789 1.788930 0.000000 39 H 2.470170 2.445835 3.081174 0.000000 40 H 5.038785 2.746042 2.563550 2.833254 0.000000 41 H 5.388259 4.114030 2.821843 3.840673 2.430099 42 H 4.308403 4.986302 4.490948 3.085059 3.824814 43 H 2.950140 5.433423 6.485383 4.878047 7.490484 44 H 10.032862 10.626269 9.097805 9.787275 9.481323 45 H 8.786507 9.760835 8.301945 8.904661 9.019062 46 H 3.264837 6.581554 7.299070 5.216334 8.030971 47 H 2.980894 6.444090 6.797056 5.264589 7.913452 48 H 5.608752 4.668659 4.661676 3.277867 2.476506 49 H 6.712391 6.003584 5.032481 4.970339 3.744299 50 H 5.835049 8.704752 9.443770 8.146548 10.789715 41 42 43 44 45 41 H 0.000000 42 H 3.060052 0.000000 43 H 8.260505 7.055584 0.000000 44 H 7.095545 7.239389 12.735292 0.000000 45 H 6.700835 6.578597 11.352986 1.748056 0.000000 46 H 8.384518 6.450604 2.285351 11.849576 10.441156 47 H 7.845890 6.129344 2.920480 10.703801 9.198021 48 H 3.361344 2.889838 8.022052 9.276778 8.958448 49 H 2.315052 2.867725 9.568385 6.545721 6.546114 50 H 11.121524 9.700321 3.553312 14.170538 12.567806 46 47 48 49 50 46 H 0.000000 47 H 1.628524 0.000000 48 H 7.964330 8.066230 0.000000 49 H 9.246856 8.845341 2.989787 0.000000 50 H 3.602410 3.722742 11.231127 12.370518 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039461 1.462698 2.950575 2 6 0 -5.786424 -0.182314 -0.176144 3 6 0 -1.679936 -1.669857 -0.025146 4 6 0 4.275260 -0.396392 0.479226 5 6 0 3.194689 0.649986 0.202318 6 6 0 0.967506 2.237400 1.179658 7 6 0 -3.779892 -1.911890 0.180244 8 6 0 -5.119836 -2.327305 0.363383 9 6 0 -3.595769 -0.577874 -0.183923 10 6 0 0.312934 2.065145 -0.192611 11 6 0 -0.877147 3.021903 -0.422726 12 6 0 -2.099348 2.097870 -0.249503 13 6 0 -1.532403 0.760644 -0.780267 14 6 0 5.037638 -0.707888 -0.824023 15 6 0 6.214392 -1.643830 -0.502417 16 7 0 -5.447247 -3.581967 0.719316 17 7 0 4.112868 -1.192125 -1.848473 18 7 0 -6.107936 -1.427311 0.175827 19 7 0 -4.563670 0.334973 -0.379333 20 7 0 -2.570812 -2.576775 0.280330 21 7 0 -2.225075 -0.419817 -0.298446 22 8 0 -0.800771 3.488834 -1.747137 23 8 0 -3.165140 2.623798 -0.974517 24 8 0 6.786688 -2.102512 -1.632867 25 8 0 6.586772 -1.931396 0.612405 26 8 0 -0.192298 0.722860 -0.278349 27 16 0 2.015657 0.774819 1.606833 28 1 0 2.368944 1.725609 3.772240 29 1 0 3.592198 2.340233 2.607233 30 1 0 3.722838 0.678593 3.282076 31 1 0 -6.619566 0.501261 -0.319409 32 1 0 -0.611572 -1.826615 -0.061809 33 1 0 3.823402 -1.324867 0.850612 34 1 0 4.987382 -0.061776 1.237576 35 1 0 3.607511 1.646956 0.014299 36 1 0 2.587613 0.335667 -0.652277 37 1 0 1.592775 3.134543 1.219498 38 1 0 0.221923 2.272944 1.980210 39 1 0 1.045748 2.236011 -0.988557 40 1 0 -0.891783 3.854286 0.297711 41 1 0 -2.332034 1.967838 0.819603 42 1 0 -1.519936 0.771392 -1.877234 43 1 0 5.482335 0.220278 -1.209589 44 1 0 -6.422145 -3.830228 0.806457 45 1 0 -4.735115 -4.287255 0.833975 46 1 0 4.563367 -1.183749 -2.761052 47 1 0 3.857401 -2.162757 -1.667779 48 1 0 -1.723374 3.650216 -2.026055 49 1 0 -3.916558 1.980461 -0.868173 50 1 0 7.532476 -2.677430 -1.371567 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2691205 0.0767459 0.0671916 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2733.5345145921 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02391908 A.U. after 10 cycles Convg = 0.9560D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000252960 RMS 0.000067199 Step number 23 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.23D-01 RLast= 7.72D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00114 0.00238 0.00251 0.00287 0.00343 Eigenvalues --- 0.00366 0.00471 0.00572 0.00648 0.00799 Eigenvalues --- 0.00913 0.01295 0.01668 0.01850 0.02094 Eigenvalues --- 0.02160 0.02223 0.02299 0.02358 0.02375 Eigenvalues --- 0.02703 0.02730 0.02791 0.03191 0.03348 Eigenvalues --- 0.03511 0.03851 0.03983 0.04017 0.04221 Eigenvalues --- 0.04236 0.04307 0.04376 0.04436 0.04610 Eigenvalues --- 0.04844 0.04857 0.05084 0.05197 0.05243 Eigenvalues --- 0.05484 0.05554 0.05722 0.06144 0.06290 Eigenvalues --- 0.06520 0.06583 0.07212 0.07372 0.07724 Eigenvalues --- 0.07775 0.07822 0.09149 0.09217 0.09663 Eigenvalues --- 0.11547 0.11839 0.12630 0.12696 0.13764 Eigenvalues --- 0.13941 0.14557 0.15554 0.15936 0.15991 Eigenvalues --- 0.15998 0.16001 0.16007 0.16019 0.16022 Eigenvalues --- 0.16062 0.16130 0.16565 0.16904 0.17581 Eigenvalues --- 0.17917 0.18052 0.19081 0.20245 0.20506 Eigenvalues --- 0.22165 0.22537 0.23156 0.23557 0.23760 Eigenvalues --- 0.24308 0.24899 0.25002 0.25021 0.25147 Eigenvalues --- 0.25730 0.25929 0.26080 0.26577 0.26975 Eigenvalues --- 0.27790 0.28175 0.28638 0.29126 0.29624 Eigenvalues --- 0.33972 0.34090 0.34306 0.34316 0.34367 Eigenvalues --- 0.34412 0.34491 0.34637 0.34665 0.34712 Eigenvalues --- 0.34833 0.34864 0.34884 0.34934 0.35150 Eigenvalues --- 0.36454 0.36907 0.38801 0.39007 0.39890 Eigenvalues --- 0.41399 0.41703 0.43136 0.43991 0.44019 Eigenvalues --- 0.44090 0.44643 0.47226 0.50039 0.50830 Eigenvalues --- 0.50938 0.51542 0.52007 0.52918 0.53836 Eigenvalues --- 0.55258 0.55740 0.61234 0.62972 0.64652 Eigenvalues --- 0.72453 0.80420 0.85071 0.981461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.380 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.78534 0.31866 0.01249 -0.18675 0.05695 DIIS coeff's: 0.09191 -0.08177 0.00316 Cosine: 0.687 > 0.500 Length: 1.430 GDIIS step was calculated using 8 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.00582003 RMS(Int)= 0.00001326 Iteration 2 RMS(Cart)= 0.00002426 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44687 0.00006 0.00007 0.00017 0.00023 3.44710 R2 2.06478 -0.00003 -0.00000 -0.00006 -0.00006 2.06472 R3 2.06445 -0.00000 -0.00000 0.00000 -0.00000 2.06445 R4 2.06294 -0.00003 -0.00002 -0.00002 -0.00004 2.06290 R5 2.51928 -0.00001 0.00003 -0.00003 -0.00000 2.51927 R6 2.53815 0.00001 -0.00002 0.00004 0.00003 2.53817 R7 2.05444 -0.00010 -0.00000 -0.00015 -0.00015 2.05429 R8 2.47076 -0.00002 0.00000 -0.00001 -0.00001 2.47075 R9 2.62833 -0.00004 0.00005 -0.00000 0.00005 2.62838 R10 2.04171 -0.00008 0.00000 -0.00009 -0.00009 2.04162 R11 2.89024 0.00012 -0.00002 0.00025 0.00023 2.89048 R12 2.91331 0.00016 0.00006 0.00002 0.00008 2.91339 R13 2.07368 0.00001 0.00007 0.00002 0.00008 2.07377 R14 2.06507 -0.00003 -0.00001 -0.00006 -0.00007 2.06499 R15 3.47338 0.00025 0.00004 0.00060 0.00064 3.47402 R16 2.06985 -0.00005 0.00001 -0.00004 -0.00003 2.06982 R17 2.06808 -0.00002 0.00005 -0.00009 -0.00003 2.06805 R18 2.89150 -0.00017 -0.00004 -0.00018 -0.00022 2.89128 R19 3.49484 -0.00005 -0.00006 0.00008 0.00002 3.49486 R20 2.06786 0.00005 -0.00002 0.00010 0.00008 2.06794 R21 2.06840 -0.00000 -0.00005 0.00000 -0.00005 2.06835 R22 2.67352 -0.00003 -0.00001 0.00001 -0.00000 2.67352 R23 2.63623 0.00002 -0.00002 0.00001 -0.00001 2.63622 R24 2.61436 -0.00002 0.00000 0.00003 0.00003 2.61439 R25 2.54100 -0.00001 -0.00001 -0.00002 -0.00003 2.54097 R26 2.55044 0.00001 -0.00001 0.00002 0.00001 2.55045 R27 2.54118 0.00006 -0.00007 0.00005 -0.00002 2.54116 R28 2.61637 -0.00008 0.00002 0.00010 0.00012 2.61649 R29 2.91816 -0.00008 0.00019 -0.00040 -0.00023 2.91793 R30 2.71512 -0.00016 -0.00009 0.00020 0.00011 2.71523 R31 2.06987 -0.00005 0.00013 -0.00022 -0.00009 2.06978 R32 2.91387 -0.00009 -0.00009 -0.00031 -0.00040 2.91347 R33 2.65769 0.00009 0.00011 0.00010 0.00021 2.65789 R34 2.08051 0.00004 0.00003 0.00007 0.00010 2.08060 R35 2.92225 -0.00015 -0.00011 0.00014 0.00005 2.92230 R36 2.63083 0.00017 -0.00007 0.00039 0.00032 2.63115 R37 2.08216 -0.00004 -0.00002 -0.00006 -0.00008 2.08208 R38 2.74201 -0.00005 -0.00019 0.00004 -0.00015 2.74186 R39 2.70517 -0.00001 0.00010 -0.00001 0.00010 2.70527 R40 2.07320 0.00005 0.00005 -0.00005 0.00000 2.07320 R41 2.90561 -0.00010 -0.00003 0.00006 0.00003 2.90564 R42 2.76390 0.00000 0.00007 -0.00006 0.00001 2.76391 R43 2.07690 -0.00003 -0.00003 0.00006 0.00002 2.07693 R44 2.54646 -0.00010 -0.00002 -0.00013 -0.00015 2.54631 R45 2.28664 -0.00016 -0.00001 -0.00002 -0.00003 2.28661 R46 1.90820 -0.00011 -0.00001 -0.00010 -0.00010 1.90810 R47 1.90639 -0.00011 -0.00000 -0.00009 -0.00010 1.90629 R48 1.92327 -0.00003 0.00001 0.00000 0.00001 1.92329 R49 1.92719 -0.00004 0.00001 -0.00001 0.00001 1.92719 R50 1.84675 -0.00016 0.00023 -0.00015 0.00007 1.84682 R51 1.88008 0.00007 -0.00007 -0.00009 -0.00016 1.87993 R52 1.84673 -0.00023 0.00002 -0.00011 -0.00009 1.84664 A1 1.87580 -0.00002 0.00015 -0.00008 0.00006 1.87586 A2 1.93413 -0.00002 0.00003 -0.00019 -0.00016 1.93397 A3 1.87990 0.00002 -0.00012 -0.00005 -0.00018 1.87972 A4 1.93216 0.00001 -0.00002 0.00017 0.00015 1.93231 A5 1.90565 0.00001 -0.00000 0.00013 0.00013 1.90578 A6 1.93443 -0.00001 -0.00003 0.00002 -0.00002 1.93441 A7 2.23848 -0.00001 0.00004 -0.00019 -0.00016 2.23832 A8 2.02324 -0.00000 0.00001 0.00000 0.00001 2.02326 A9 2.02146 0.00001 -0.00004 0.00019 0.00015 2.02161 A10 1.98479 -0.00002 0.00001 0.00000 0.00001 1.98480 A11 2.19082 0.00000 0.00001 -0.00011 -0.00010 2.19072 A12 2.10750 0.00002 -0.00002 0.00010 0.00008 2.10758 A13 1.91194 0.00009 0.00001 0.00012 0.00013 1.91207 A14 1.92754 0.00002 0.00023 -0.00006 0.00018 1.92771 A15 1.95687 -0.00002 -0.00026 0.00028 0.00002 1.95689 A16 1.89523 -0.00006 -0.00002 -0.00015 -0.00017 1.89506 A17 1.90314 -0.00006 0.00002 -0.00027 -0.00025 1.90289 A18 1.86769 0.00002 0.00003 0.00005 0.00008 1.86777 A19 1.94048 0.00021 0.00034 0.00009 0.00043 1.94091 A20 1.96874 -0.00000 -0.00002 0.00005 0.00004 1.96877 A21 1.91431 -0.00016 -0.00018 -0.00045 -0.00064 1.91368 A22 1.88716 -0.00009 -0.00001 0.00004 0.00002 1.88719 A23 1.83422 -0.00001 -0.00005 0.00010 0.00005 1.83426 A24 1.91394 0.00006 -0.00008 0.00019 0.00011 1.91405 A25 1.93968 0.00002 -0.00015 0.00010 -0.00005 1.93963 A26 1.94915 -0.00000 0.00011 0.00036 0.00047 1.94962 A27 1.94787 -0.00005 -0.00009 -0.00028 -0.00037 1.94750 A28 1.89244 -0.00001 -0.00004 -0.00017 -0.00021 1.89223 A29 1.81605 0.00002 0.00024 -0.00010 0.00014 1.81619 A30 1.91344 0.00002 -0.00006 0.00006 0.00000 1.91344 A31 2.02593 0.00002 0.00002 0.00007 0.00009 2.02602 A32 2.31482 0.00004 -0.00002 -0.00002 -0.00004 2.31477 A33 1.94240 -0.00005 0.00000 -0.00005 -0.00005 1.94235 A34 2.13988 0.00002 -0.00000 0.00005 0.00004 2.13992 A35 2.07101 -0.00002 -0.00003 0.00001 -0.00002 2.07099 A36 2.07229 -0.00000 0.00004 -0.00005 -0.00002 2.07228 A37 2.20443 -0.00001 0.00004 -0.00021 -0.00017 2.20426 A38 1.83530 0.00003 0.00002 0.00002 0.00005 1.83534 A39 2.24346 -0.00002 -0.00006 0.00019 0.00012 2.24358 A40 1.97532 -0.00014 0.00008 -0.00027 -0.00017 1.97514 A41 1.88506 0.00008 -0.00005 0.00014 0.00011 1.88517 A42 1.92617 0.00001 0.00015 -0.00021 -0.00007 1.92610 A43 1.87437 0.00003 -0.00000 0.00009 0.00004 1.87441 A44 1.88669 0.00006 -0.00004 0.00056 0.00053 1.88722 A45 1.91520 -0.00005 -0.00015 -0.00033 -0.00046 1.91474 A46 1.79551 -0.00001 0.00012 -0.00032 -0.00026 1.79525 A47 1.87987 -0.00012 -0.00006 -0.00030 -0.00035 1.87952 A48 1.96185 0.00003 -0.00013 0.00006 -0.00005 1.96180 A49 1.92602 0.00010 0.00040 -0.00014 0.00027 1.92628 A50 1.94876 -0.00003 -0.00017 0.00037 0.00022 1.94898 A51 1.94544 0.00003 -0.00011 0.00026 0.00014 1.94557 A52 1.76099 -0.00004 -0.00015 -0.00023 -0.00041 1.76058 A53 1.89855 0.00004 -0.00023 0.00011 -0.00011 1.89844 A54 1.92529 0.00002 0.00012 0.00023 0.00035 1.92564 A55 2.01374 -0.00004 0.00002 0.00018 0.00020 2.01394 A56 1.88431 0.00010 0.00019 0.00027 0.00047 1.88478 A57 1.96950 -0.00007 0.00005 -0.00051 -0.00047 1.96902 A58 1.99821 -0.00013 0.00000 0.00020 0.00021 1.99842 A59 1.81903 0.00003 -0.00019 0.00016 -0.00004 1.81899 A60 1.91653 -0.00005 0.00005 -0.00023 -0.00018 1.91634 A61 1.88493 0.00003 0.00020 -0.00024 -0.00004 1.88489 A62 1.92348 0.00010 -0.00008 0.00035 0.00027 1.92375 A63 1.91793 0.00002 0.00000 -0.00027 -0.00026 1.91767 A64 1.90143 -0.00007 0.00016 0.00000 0.00016 1.90159 A65 1.92446 0.00008 0.00012 0.00001 0.00013 1.92459 A66 1.90289 -0.00001 0.00001 -0.00026 -0.00025 1.90263 A67 2.01404 0.00002 -0.00022 0.00086 0.00064 2.01468 A68 1.85228 -0.00003 -0.00007 -0.00063 -0.00070 1.85158 A69 1.86472 -0.00001 -0.00000 -0.00006 -0.00006 1.86466 A70 1.93560 0.00008 -0.00005 0.00027 0.00021 1.93581 A71 2.18082 -0.00005 0.00001 -0.00022 -0.00021 2.18061 A72 2.16676 -0.00003 0.00005 -0.00004 0.00000 2.16676 A73 2.07983 -0.00001 0.00006 -0.00014 -0.00009 2.07973 A74 2.10661 0.00001 0.00003 -0.00011 -0.00009 2.10652 A75 2.09420 -0.00001 0.00005 -0.00021 -0.00017 2.09403 A76 1.92352 0.00002 -0.00007 -0.00004 -0.00011 1.92341 A77 1.92772 0.00008 -0.00009 0.00011 0.00002 1.92774 A78 1.85208 -0.00004 -0.00001 -0.00018 -0.00018 1.85189 A79 2.07473 0.00003 -0.00002 0.00007 0.00006 2.07479 A80 1.95178 -0.00002 -0.00005 0.00025 0.00020 1.95199 A81 1.81855 0.00003 0.00000 0.00005 0.00005 1.81860 A82 1.84333 0.00001 -0.00004 -0.00003 -0.00007 1.84326 A83 2.22600 0.00023 -0.00016 -0.00018 -0.00035 2.22565 A84 2.20551 -0.00025 0.00023 -0.00035 -0.00013 2.20538 A85 1.84661 0.00010 0.00067 -0.00036 0.00032 1.84693 A86 1.85277 -0.00020 -0.00012 -0.00015 -0.00026 1.85251 A87 1.87554 -0.00003 0.00009 0.00002 0.00011 1.87566 A88 1.90229 -0.00006 -0.00028 0.00006 -0.00027 1.90201 A89 1.80134 0.00006 0.00033 -0.00054 -0.00020 1.80113 A90 1.76199 0.00005 0.00036 -0.00016 0.00019 1.76219 A91 1.81395 -0.00015 0.00005 -0.00045 -0.00040 1.81355 D1 2.97666 -0.00007 0.00047 0.00031 0.00078 2.97743 D2 1.10397 0.00006 0.00022 0.00098 0.00120 1.10517 D3 0.86340 -0.00007 0.00038 0.00027 0.00064 0.86405 D4 -1.00929 0.00007 0.00012 0.00094 0.00107 -1.00822 D5 -1.25525 -0.00006 0.00048 0.00039 0.00087 -1.25438 D6 -3.12794 0.00008 0.00022 0.00107 0.00129 -3.12665 D7 -0.00250 -0.00004 -0.00058 -0.00044 -0.00102 -0.00352 D8 3.13633 0.00004 0.00098 0.00007 0.00105 3.13738 D9 -0.00021 0.00003 0.00053 0.00038 0.00090 0.00069 D10 -3.13904 -0.00005 -0.00104 -0.00013 -0.00116 -3.14021 D11 0.02255 -0.00009 -0.00058 -0.00021 -0.00079 0.02176 D12 -3.13266 -0.00005 -0.00055 -0.00036 -0.00091 -3.13356 D13 -0.02897 0.00003 -0.00004 -0.00014 -0.00018 -0.02916 D14 -3.03806 0.00009 -0.00017 0.00431 0.00413 -3.03392 D15 3.12551 -0.00001 -0.00008 0.00001 -0.00007 3.12544 D16 0.11643 0.00006 -0.00020 0.00445 0.00425 0.12068 D17 2.91388 0.00000 0.00095 -0.00189 -0.00094 2.91294 D18 -1.24599 0.00004 0.00117 -0.00174 -0.00057 -1.24656 D19 0.89284 -0.00001 0.00093 -0.00179 -0.00086 0.89198 D20 0.82720 0.00001 0.00083 -0.00175 -0.00092 0.82627 D21 2.95051 0.00004 0.00105 -0.00160 -0.00055 2.94996 D22 -1.19384 -0.00001 0.00081 -0.00165 -0.00085 -1.19469 D23 -1.25397 -0.00002 0.00080 -0.00196 -0.00116 -1.25513 D24 0.86934 0.00001 0.00102 -0.00181 -0.00079 0.86855 D25 3.00817 -0.00003 0.00078 -0.00186 -0.00108 3.00709 D26 3.03652 -0.00006 -0.00074 0.00019 -0.00055 3.03597 D27 -1.01973 -0.00002 -0.00082 0.00131 0.00049 -1.01924 D28 1.02231 0.00002 -0.00075 0.00109 0.00034 1.02265 D29 -1.14025 -0.00002 -0.00046 0.00010 -0.00036 -1.14061 D30 1.08669 0.00002 -0.00055 0.00122 0.00067 1.08736 D31 3.12873 0.00006 -0.00047 0.00100 0.00052 3.12925 D32 0.88905 -0.00006 -0.00043 -0.00006 -0.00049 0.88856 D33 3.11598 -0.00002 -0.00051 0.00106 0.00054 3.11653 D34 -1.12516 0.00002 -0.00044 0.00083 0.00039 -1.12477 D35 1.16962 0.00008 0.00425 0.00107 0.00532 1.17493 D36 3.00275 0.00010 0.00475 0.00058 0.00534 3.00808 D37 -1.00059 0.00001 0.00405 0.00092 0.00497 -0.99562 D38 0.83254 0.00003 0.00456 0.00043 0.00499 0.83753 D39 -3.04370 -0.00001 0.00417 0.00063 0.00481 -3.03890 D40 -1.21057 0.00001 0.00468 0.00015 0.00483 -1.20575 D41 2.84205 0.00002 0.00022 -0.00095 -0.00074 2.84130 D42 0.76936 0.00001 0.00021 -0.00099 -0.00076 0.76860 D43 -1.32424 0.00001 0.00034 -0.00056 -0.00023 -1.32447 D44 -1.32537 0.00002 0.00014 -0.00084 -0.00072 -1.32610 D45 2.88512 0.00001 0.00013 -0.00089 -0.00074 2.88438 D46 0.79152 0.00001 0.00025 -0.00046 -0.00020 0.79132 D47 0.82335 0.00001 0.00008 -0.00071 -0.00065 0.82269 D48 -1.24934 0.00000 0.00007 -0.00076 -0.00067 -1.25001 D49 2.94024 0.00001 0.00019 -0.00032 -0.00013 2.94011 D50 2.84129 0.00004 0.00421 0.00083 0.00503 2.84633 D51 0.97855 0.00001 0.00373 0.00157 0.00530 0.98385 D52 0.69261 0.00004 0.00420 0.00042 0.00462 0.69723 D53 -1.17013 0.00001 0.00372 0.00117 0.00489 -1.16524 D54 -1.34323 0.00001 0.00416 0.00049 0.00465 -1.33859 D55 3.07721 -0.00002 0.00368 0.00123 0.00491 3.08213 D56 -3.13730 -0.00002 -0.00047 0.00042 -0.00005 -3.13734 D57 0.00191 0.00003 -0.00005 0.00060 0.00056 0.00247 D58 0.01443 0.00001 0.00014 0.00018 0.00033 0.01476 D59 -3.12954 0.00005 0.00056 0.00037 0.00093 -3.12861 D60 -0.00507 -0.00004 0.00003 -0.00070 -0.00067 -0.00574 D61 3.14017 -0.00008 -0.00056 -0.00076 -0.00132 3.13885 D62 3.12852 -0.00006 -0.00046 -0.00051 -0.00097 3.12755 D63 -0.00942 -0.00010 -0.00104 -0.00057 -0.00162 -0.01104 D64 3.12423 0.00009 0.00042 0.00071 0.00113 3.12536 D65 -0.00759 0.00012 0.00101 0.00049 0.00149 -0.00610 D66 -3.10710 0.00009 -0.00063 0.00380 0.00317 -3.10393 D67 -0.04215 -0.00001 0.00112 -0.00307 -0.00195 -0.04410 D68 0.03688 0.00004 -0.00105 0.00361 0.00256 0.03944 D69 3.10182 -0.00006 0.00070 -0.00325 -0.00255 3.09927 D70 0.00144 0.00001 0.00029 -0.00011 0.00018 0.00162 D71 3.14074 0.00005 0.00069 0.00007 0.00076 3.14150 D72 0.00416 0.00002 -0.00023 0.00023 -0.00000 0.00415 D73 3.14124 0.00006 0.00050 0.00030 0.00080 -3.14114 D74 0.02159 0.00005 0.00064 0.00042 0.00106 0.02266 D75 3.03271 0.00003 0.00074 -0.00394 -0.00321 3.02951 D76 -3.11624 0.00001 0.00004 0.00035 0.00039 -3.11584 D77 -0.10512 -0.00001 0.00013 -0.00401 -0.00388 -0.10900 D78 -1.81662 -0.00001 -0.00114 0.00335 0.00221 -1.81441 D79 2.43180 -0.00007 -0.00161 0.00379 0.00218 2.43398 D80 0.28204 -0.00004 -0.00134 0.00363 0.00229 0.28433 D81 0.26224 0.00003 -0.00116 0.00343 0.00227 0.26450 D82 -1.77253 -0.00003 -0.00163 0.00387 0.00223 -1.77029 D83 2.36090 -0.00000 -0.00136 0.00371 0.00234 2.36324 D84 2.32756 0.00002 -0.00135 0.00339 0.00203 2.32959 D85 0.29279 -0.00004 -0.00183 0.00382 0.00200 0.29479 D86 -1.85696 -0.00001 -0.00155 0.00367 0.00211 -1.85486 D87 2.31835 -0.00010 0.00188 -0.00369 -0.00181 2.31654 D88 0.18245 -0.00000 0.00182 -0.00350 -0.00168 0.18077 D89 -1.86434 -0.00007 0.00194 -0.00404 -0.00210 -1.86644 D90 -0.56346 -0.00004 0.00015 -0.00207 -0.00192 -0.56538 D91 -2.68871 0.00000 0.00031 -0.00221 -0.00189 -2.69060 D92 1.42557 0.00005 0.00034 -0.00179 -0.00146 1.42411 D93 1.43813 -0.00015 0.00030 -0.00265 -0.00234 1.43579 D94 -0.68712 -0.00010 0.00046 -0.00278 -0.00232 -0.68943 D95 -2.85602 -0.00005 0.00049 -0.00236 -0.00188 -2.85791 D96 -2.67112 -0.00006 0.00032 -0.00214 -0.00181 -2.67293 D97 1.48682 -0.00001 0.00048 -0.00227 -0.00179 1.48504 D98 -0.68209 0.00004 0.00051 -0.00186 -0.00135 -0.68344 D99 2.60882 -0.00004 -0.00175 0.00131 -0.00047 2.60836 D100 0.66124 -0.00002 -0.00205 0.00191 -0.00011 0.66113 D101 -1.51460 -0.00007 -0.00203 0.00134 -0.00069 -1.51529 D102 2.74667 0.00006 0.00106 0.00006 0.00112 2.74779 D103 0.69142 0.00006 0.00094 0.00015 0.00108 0.69250 D104 -1.36225 0.00005 0.00100 0.00048 0.00149 -1.36077 D105 -1.49427 0.00006 0.00070 0.00013 0.00083 -1.49345 D106 2.73366 0.00006 0.00057 0.00022 0.00078 2.73445 D107 0.67999 0.00005 0.00064 0.00056 0.00119 0.68118 D108 0.72693 0.00002 0.00093 -0.00020 0.00073 0.72766 D109 -1.32832 0.00002 0.00080 -0.00011 0.00069 -1.32763 D110 2.90119 0.00001 0.00087 0.00023 0.00110 2.90229 D111 3.09997 0.00004 0.00117 -0.00069 0.00047 3.10045 D112 1.13689 0.00009 0.00150 -0.00058 0.00093 1.13782 D113 -1.04071 0.00005 0.00119 -0.00066 0.00053 -1.04018 D114 -2.55477 -0.00005 -0.00106 -0.00310 -0.00416 -2.55893 D115 0.74551 -0.00000 -0.00119 0.00220 0.00101 0.74652 D116 -0.53742 -0.00006 -0.00116 -0.00295 -0.00411 -0.54153 D117 2.76286 -0.00001 -0.00129 0.00235 0.00106 2.76392 D118 1.55784 0.00004 -0.00107 -0.00322 -0.00429 1.55355 D119 -1.42507 0.00009 -0.00120 0.00208 0.00088 -1.42418 D120 -0.55418 -0.00005 -0.00175 0.00216 0.00043 -0.55375 D121 -2.68591 0.00006 -0.00175 0.00197 0.00022 -2.68568 D122 1.49853 -0.00008 -0.00179 0.00185 0.00007 1.49860 D123 2.98048 -0.00008 0.00093 -0.00832 -0.00739 2.97309 D124 -0.16573 0.00002 0.00222 -0.00738 -0.00516 -0.17089 D125 0.80526 -0.00015 0.00081 -0.00899 -0.00818 0.79708 D126 -2.34095 -0.00006 0.00210 -0.00805 -0.00595 -2.34690 D127 -1.25610 -0.00013 0.00098 -0.00897 -0.00798 -1.26408 D128 1.88088 -0.00004 0.00227 -0.00803 -0.00575 1.87513 D129 2.90381 -0.00001 0.00018 0.00002 0.00020 2.90401 D130 -1.33849 0.00000 0.00007 -0.00015 -0.00008 -1.33857 D131 -1.21618 -0.00001 0.00032 0.00070 0.00102 -1.21517 D132 0.82470 -0.00000 0.00021 0.00053 0.00073 0.82543 D133 0.83822 -0.00004 0.00010 0.00037 0.00047 0.83869 D134 2.87910 -0.00003 -0.00001 0.00020 0.00019 2.87929 D135 3.12641 0.00003 0.00084 0.00009 0.00093 3.12734 D136 -0.01061 -0.00006 -0.00043 -0.00084 -0.00128 -0.01189 Item Value Threshold Converged? Maximum Force 0.000253 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.026736 0.010000 NO RMS Displacement 0.005819 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.499253 0.000000 3 C 6.397187 4.370367 0.000000 4 C 3.334640 10.085699 6.112148 0.000000 5 C 2.870237 9.032767 5.410749 1.529574 0.000000 6 C 2.833933 7.299429 4.872874 4.286540 2.904200 7 C 8.093061 2.672982 2.123865 8.202785 7.436850 8 C 9.355620 2.310109 3.523695 9.592704 8.839249 9 C 7.611317 2.226249 2.210906 7.901666 6.917214 10 C 4.205400 6.500092 4.237604 4.714003 3.237649 11 C 5.399152 5.867577 4.777202 6.249727 4.756018 12 C 6.082962 4.336098 3.798585 6.884349 5.510362 13 C 5.940372 4.399098 2.549109 6.055898 4.835471 14 C 4.794492 10.860745 6.837471 1.541701 2.508967 15 C 5.631703 12.095018 7.909370 2.506173 3.857343 16 N 10.117095 3.531931 4.289904 10.234488 9.642981 17 N 5.591145 10.097318 6.099278 2.465464 2.905661 18 N 9.979155 1.333142 4.439253 10.438976 9.537417 19 N 8.369480 1.343144 3.530002 8.911059 7.791558 20 N 7.409780 4.035149 1.307463 7.189105 6.615078 21 N 6.462067 3.571578 1.390881 6.547513 5.553003 22 O 6.399468 6.387119 5.506764 6.770274 5.277713 23 O 7.429589 3.921653 4.641485 8.162228 6.766851 24 O 6.916503 12.801120 8.625758 3.698102 4.883502 25 O 5.444108 12.520555 8.295238 2.778421 4.282459 26 O 4.627293 5.667984 2.829489 4.668613 3.427129 27 S 1.824129 8.057424 4.723071 2.784502 1.838371 28 H 1.092602 9.247835 6.502940 4.360297 3.819050 29 H 1.092459 10.097003 7.128174 3.539253 2.966407 30 H 1.091640 10.147603 6.754435 3.056216 3.124264 31 H 10.233815 1.087083 5.403823 10.960996 9.833822 32 H 5.765099 5.431144 1.080379 5.122542 4.557063 33 H 3.582800 9.727398 5.579842 1.097390 2.171814 34 H 3.014620 10.865832 6.973623 1.092747 2.189181 35 H 2.993916 9.581762 6.252475 2.199515 1.095304 36 H 3.801886 8.412637 4.768932 2.159344 1.094364 37 H 2.810076 8.208544 5.946690 4.495662 3.123181 38 H 3.085785 6.836260 4.817582 5.080945 3.825368 39 H 4.485269 7.293670 4.859293 4.418561 2.926925 40 H 5.311427 6.362761 5.591967 6.693851 5.194339 41 H 5.793438 4.190120 3.793901 7.024474 5.716362 42 H 6.676096 4.691537 3.066819 6.367110 5.161908 43 H 4.983936 11.332173 7.509738 2.165364 2.722593 44 H 11.046782 3.830929 5.276950 11.240385 10.632983 45 H 9.896304 4.356058 4.113746 9.822057 9.369791 46 H 6.479107 10.725318 6.843791 3.347098 3.744268 47 H 5.931793 9.960014 5.799935 2.811674 3.442114 48 H 7.229108 5.883190 5.681274 7.658723 6.180277 49 H 7.946711 2.941041 4.363306 8.636761 7.318243 50 H 7.490229 13.600319 9.359751 4.385793 5.689244 6 7 8 9 10 6 C 0.000000 7 C 6.384504 0.000000 8 C 7.652563 1.414763 0.000000 9 C 5.531572 1.395026 2.383928 0.000000 10 C 1.530002 5.719615 7.008884 4.718411 0.000000 11 C 2.565940 5.756697 6.873230 4.517388 1.544102 12 C 3.384349 4.369865 5.393617 3.066908 2.412663 13 C 3.502236 3.621442 4.869487 2.530660 2.334884 14 C 5.408593 8.960436 10.358728 8.662468 5.515717 15 C 6.740225 10.021688 11.388197 9.873946 6.977869 16 N 8.674405 2.420718 1.344623 3.642618 8.118737 17 N 5.548814 8.189306 9.570441 7.916956 5.268703 18 N 8.030169 2.377932 1.349638 2.676261 7.318598 19 N 6.051071 2.444430 2.819244 1.344723 5.177368 20 N 6.044500 1.383477 2.562537 2.293804 5.486401 21 N 4.407890 2.207544 3.529443 1.384585 3.553342 22 O 3.641595 6.460206 7.544076 5.174841 2.383749 23 O 4.674693 4.720381 5.488278 3.325596 3.608511 24 O 7.784660 10.719964 12.072047 10.591789 7.832191 25 O 7.021364 10.374958 11.714805 10.302564 7.483535 26 O 2.401033 4.475214 5.831034 3.644932 1.436837 27 S 1.849399 6.544932 7.878339 6.041685 2.793115 28 H 2.992324 7.988522 9.162612 7.509802 4.479569 29 H 2.989265 8.847180 10.131120 8.240862 4.322881 30 H 3.800418 8.517493 9.779271 8.189244 5.062607 31 H 7.923247 3.759843 3.273520 3.213538 7.107247 32 H 4.536175 3.178683 4.555834 3.237238 4.003409 33 H 4.577023 7.651514 9.008407 7.523829 4.987898 34 H 4.634535 9.021320 10.392935 8.714758 5.335015 35 H 2.947658 8.211632 9.605600 7.551632 3.336373 36 H 3.094996 6.815068 8.228864 6.277803 2.893517 37 H 1.094306 7.444851 8.696718 6.531936 2.185590 38 H 1.094525 6.064468 7.232778 5.231486 2.184244 39 H 2.169439 6.470042 7.789202 5.487534 1.095278 40 H 2.616981 6.452616 7.491941 5.215378 2.211856 41 H 3.326809 4.193345 5.143812 3.015904 2.832625 42 H 4.204230 4.065819 5.250962 2.999251 2.805251 43 H 5.492794 9.613965 11.025317 9.179261 5.586735 44 H 9.570089 3.324586 2.037310 4.421128 9.007171 45 H 8.674897 2.642339 2.051932 4.011651 8.179827 46 H 6.334552 8.887821 10.251130 8.587861 5.932594 47 H 5.980879 7.865776 9.210462 7.765105 5.704655 48 H 4.417599 6.324967 7.276546 4.975863 3.165327 49 H 5.299865 4.033062 4.638680 2.667376 4.283799 50 H 8.588518 11.438995 12.770316 11.383259 8.717386 11 12 13 14 15 11 C 0.000000 12 C 1.541740 0.000000 13 C 2.380737 1.546414 0.000000 14 C 7.005056 7.692326 6.736404 0.000000 15 C 8.489884 9.121105 8.117797 1.537599 0.000000 16 N 8.112739 6.665051 6.035795 10.985344 11.884627 17 N 6.681689 7.209637 6.071530 1.462601 2.536729 18 N 6.893404 5.355644 5.161069 11.218076 12.343584 19 N 4.561653 3.032710 3.087314 9.672394 10.960135 20 N 5.892472 4.729500 3.652278 7.916641 8.869478 21 N 3.698117 2.521427 1.450932 7.291648 8.531146 22 O 1.406497 2.421702 2.983648 7.250210 8.781791 23 O 2.386887 1.392346 2.485257 8.858667 10.317779 24 O 9.297721 9.924826 8.838833 2.378858 1.347448 25 O 9.019001 9.614285 8.667615 2.441202 1.210022 26 O 2.403200 2.351268 1.431568 5.452070 6.834203 27 S 4.187266 4.701971 4.275274 4.152738 5.285683 28 H 5.459811 6.016988 6.067826 5.848663 6.669280 29 H 5.443381 6.369979 6.342543 4.816991 5.701494 30 H 6.354100 6.951972 6.640574 4.532436 5.097123 31 H 6.271688 4.794256 5.114791 11.735118 13.014538 32 H 4.869985 4.202167 2.838514 5.813750 6.843228 33 H 6.525086 6.924773 5.970803 2.158518 2.766002 34 H 6.834800 7.557948 6.876531 2.160884 2.652324 35 H 4.719128 5.739118 5.287533 2.880380 4.230220 36 H 4.389181 5.026778 4.151281 2.667864 4.134096 37 H 2.968554 4.105337 4.404353 5.548367 6.867000 38 H 2.745460 3.220048 3.601792 6.320098 7.578068 39 H 2.153234 3.234187 2.978240 4.963213 6.481635 40 H 1.101008 2.200612 3.338191 7.564624 9.020553 41 H 2.184330 1.101792 2.158193 8.011272 9.370958 42 H 2.754140 2.178141 1.097092 6.810153 8.221680 43 H 6.998367 7.875634 7.057380 1.099062 2.123373 44 H 8.900951 7.413599 6.891926 11.993502 12.890879 45 H 8.361109 6.993637 6.191946 10.543530 11.342980 46 H 7.260866 7.842697 6.703863 2.050171 2.835419 47 H 7.123784 7.456088 6.193563 2.054656 2.681071 48 H 1.919077 2.389531 3.150459 8.134603 9.662944 49 H 3.243288 1.923127 2.680071 9.353519 10.768092 50 H 10.202590 10.807497 9.711514 3.225478 1.887059 16 17 18 19 20 16 N 0.000000 17 N 10.193071 0.000000 18 N 2.318259 10.430256 0.000000 19 N 4.162836 8.937722 2.407949 0.000000 20 N 3.078474 7.158377 3.720667 3.589472 0.000000 21 N 4.627986 6.576415 4.039519 2.458837 2.259893 22 O 8.811252 6.781323 7.484482 5.096246 6.633553 23 O 6.825330 8.265777 5.137190 2.747145 5.382702 24 O 12.541880 2.830271 13.036476 11.676007 9.559010 25 O 12.145658 3.568809 12.711179 11.421343 9.185761 26 O 6.866520 4.967681 6.310901 4.389709 4.106573 27 S 8.686849 4.495256 8.535364 6.883559 5.835109 28 H 9.920370 6.570729 9.721653 8.188270 7.419086 29 H 10.967055 5.712592 10.680815 8.908545 8.220603 30 H 10.426217 5.478650 10.515450 9.058816 7.693866 31 H 4.373251 10.979074 2.055766 2.063520 5.121154 32 H 5.203305 5.098262 5.515983 4.515847 2.125559 33 H 9.538718 2.718174 9.950388 8.633250 6.537514 34 H 11.022200 3.400875 11.227549 9.694601 8.022206 35 H 10.489296 3.433391 10.200923 8.294816 7.499188 36 H 9.055772 2.467282 8.921324 7.164896 6.009295 37 H 9.744225 5.865971 9.010582 6.947787 7.132550 38 H 8.248352 6.464340 7.549057 5.672795 5.852536 39 H 8.884231 4.673651 8.121555 5.954743 6.152504 40 H 8.733988 7.419376 7.425735 5.131014 6.650125 41 H 6.368697 7.657960 5.120537 3.014270 4.586795 42 H 6.410987 5.969259 5.486094 3.421201 4.117224 43 H 11.739924 2.068419 11.797254 10.089775 8.662258 44 H 1.009724 11.189599 2.503982 4.712407 4.084066 45 H 1.008765 9.759846 3.239789 4.781682 2.813604 46 H 10.879367 1.017760 11.082652 9.563769 7.890594 47 H 9.716355 1.019827 10.165100 8.879144 6.734234 48 H 8.583110 7.580773 7.059527 4.665295 6.691289 49 H 5.983161 8.692713 4.183353 1.834117 4.888426 50 H 13.171733 3.756851 13.780525 12.502690 10.231859 21 22 23 24 25 21 N 0.000000 22 O 4.403340 0.000000 23 O 3.256457 2.634605 0.000000 24 O 9.262624 9.425206 11.037702 0.000000 25 O 8.986724 9.463242 10.881391 2.260560 0.000000 26 O 2.331967 3.188850 3.597103 7.648621 7.335145 27 S 4.798341 5.152325 6.074665 6.444736 5.406128 28 H 6.494427 6.606527 7.339891 7.966325 6.420594 29 H 7.061589 6.295646 7.651053 6.931445 5.593331 30 H 7.024361 7.326728 8.324009 6.430424 4.711886 31 H 4.490209 6.694993 4.106478 13.719473 13.460226 32 H 2.153748 5.576982 5.211782 7.564868 7.230840 33 H 6.218504 7.159038 8.228674 3.941012 2.841701 34 H 7.382741 7.423095 8.867042 3.955790 2.537177 35 H 6.206130 5.102808 6.924144 5.186738 4.693318 36 H 4.894263 4.753762 6.203784 4.951880 4.768170 37 H 5.432044 3.829971 5.263383 7.907682 7.140903 38 H 4.291608 4.051450 4.504772 8.676960 7.751570 39 H 4.269520 2.357214 4.230397 7.224055 7.117126 40 H 4.517532 2.079471 2.880311 9.907091 9.461841 41 H 2.639547 3.354014 2.083831 10.280292 9.734797 42 H 2.099831 2.810552 2.637388 8.794277 8.903291 43 H 7.795877 7.109072 8.986924 2.700704 3.025533 44 H 5.519678 9.573586 7.444999 13.538965 13.146654 45 H 4.747636 9.086687 7.313963 11.979232 11.565218 46 H 7.270709 7.181072 8.803018 2.655071 4.005145 47 H 6.475097 7.313760 8.523846 2.925147 3.567958 48 H 4.447934 0.977297 2.060109 10.278905 10.353967 49 H 2.991308 3.572325 0.994814 11.481917 11.306663 50 H 10.069521 10.372872 11.945826 0.977198 2.321023 26 27 28 29 30 26 O 0.000000 27 S 2.903286 0.000000 28 H 4.893803 2.391333 0.000000 29 H 5.027410 2.436548 1.797663 0.000000 30 H 5.291285 2.393736 1.780358 1.798176 0.000000 31 H 6.431183 8.847857 9.938168 10.773493 10.944079 32 H 2.593641 4.059010 6.015377 6.495550 6.021159 33 H 4.643291 2.872671 4.472001 4.077761 3.159273 34 H 5.455790 3.110689 4.064108 3.106216 2.519281 35 H 3.931979 2.415017 3.956036 2.681267 3.405893 36 H 2.837616 2.371735 4.642823 3.955047 4.109667 37 H 3.353745 2.428277 3.021907 2.561085 3.851429 38 H 2.770511 2.366805 2.847552 3.424869 4.059567 39 H 2.079774 3.132296 4.970259 4.412541 5.277788 40 H 3.260610 4.432786 5.219218 5.265590 6.347018 41 H 2.708121 4.572802 5.546885 6.192366 6.655413 42 H 2.078665 4.963572 6.921629 6.981025 7.355882 43 H 5.778990 4.501571 6.066560 4.761220 4.846587 44 H 7.792720 9.645893 10.805744 11.896447 11.369556 45 H 6.854655 8.474594 9.754072 10.788251 10.106148 46 H 5.696440 5.422926 7.482774 6.497022 6.382416 47 H 5.159737 4.768995 6.853353 6.218597 5.714684 48 H 3.736000 5.953361 7.354117 7.175695 8.166131 49 H 3.975207 6.537313 7.808198 8.277990 8.785580 50 H 8.508381 7.157070 8.520675 7.528823 6.893483 31 32 33 34 35 31 H 0.000000 32 H 6.448458 0.000000 33 H 10.661041 4.552709 0.000000 34 H 11.723260 6.013080 1.760736 0.000000 35 H 10.305479 5.476602 3.094989 2.513898 0.000000 36 H 9.222903 3.919328 2.558042 3.079989 1.790014 37 H 8.758006 5.580561 4.999400 4.666552 2.777351 38 H 7.426971 4.659172 5.214844 5.360656 3.965536 39 H 7.888410 4.484284 4.872982 5.081783 2.824681 40 H 6.665293 5.701832 7.024151 7.130112 5.023911 41 H 4.672257 4.261094 6.976456 7.606104 6.007163 42 H 5.340255 3.295444 6.351959 7.266552 5.549256 43 H 12.146907 6.538164 3.063188 2.512046 2.655456 44 H 4.479600 6.207133 10.543948 12.021152 11.464624 45 H 5.273457 4.884636 9.053851 10.606706 10.280347 46 H 11.580350 5.881477 3.689632 4.174457 4.078498 47 H 10.896364 4.763767 2.654763 3.759462 4.172269 48 H 6.066675 5.920786 7.983217 8.339830 6.060358 49 H 3.129234 5.105807 8.586227 9.376539 7.593234 50 H 14.540510 8.287304 4.528010 4.487052 6.004147 36 37 38 39 40 36 H 0.000000 37 H 3.503626 0.000000 38 H 4.034085 1.788944 0.000000 39 H 2.465751 2.446026 3.080791 0.000000 40 H 5.035723 2.746031 2.563455 2.832734 0.000000 41 H 5.390810 4.111321 2.817165 3.840215 2.430814 42 H 4.316493 4.986153 4.489308 3.085708 3.823564 43 H 2.949476 5.431758 6.486125 4.883123 7.492440 44 H 10.044748 10.627826 9.099606 9.787506 9.484633 45 H 8.799200 9.763473 8.305581 8.904810 9.022977 46 H 3.264276 6.574915 7.297877 5.211522 8.026449 47 H 2.980049 6.437653 6.795152 5.254976 7.906473 48 H 5.607586 4.670283 4.661079 3.278423 2.477237 49 H 6.718431 6.001987 5.027941 4.971877 3.743440 50 H 5.833487 8.705181 9.443770 8.146115 10.789147 41 42 43 44 45 41 H 0.000000 42 H 3.060291 0.000000 43 H 8.263847 7.067159 0.000000 44 H 7.099389 7.237689 12.743434 0.000000 45 H 6.705246 6.576448 11.360864 1.747878 0.000000 46 H 8.386542 6.457706 2.285367 11.862418 10.453969 47 H 7.843191 6.126828 2.920488 10.709674 9.204552 48 H 3.362580 2.885799 8.028986 9.274363 8.955525 49 H 2.314350 2.869197 9.577533 6.545061 6.545595 50 H 11.118424 9.700327 3.555745 14.163877 12.560473 46 47 48 49 50 46 H 0.000000 47 H 1.628420 0.000000 48 H 7.960931 8.056238 0.000000 49 H 9.253629 8.844201 2.990885 0.000000 50 H 3.600915 3.719073 11.230344 12.370198 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.032191 1.459530 2.955773 2 6 0 -5.786540 -0.181319 -0.170473 3 6 0 -1.680299 -1.671025 -0.030205 4 6 0 4.275787 -0.397365 0.480852 5 6 0 3.199620 0.654238 0.205912 6 6 0 0.967249 2.237508 1.177588 7 6 0 -3.780102 -1.912751 0.177639 8 6 0 -5.119879 -2.328011 0.362335 9 6 0 -3.595901 -0.577721 -0.182723 10 6 0 0.313082 2.064837 -0.194693 11 6 0 -0.876822 3.021534 -0.425145 12 6 0 -2.098749 2.098119 -0.248613 13 6 0 -1.533000 0.760748 -0.780369 14 6 0 5.042075 -0.704126 -0.821278 15 6 0 6.215028 -1.645165 -0.500597 16 7 0 -5.447274 -3.583589 0.714963 17 7 0 4.119634 -1.178918 -1.852237 18 7 0 -6.107899 -1.427035 0.179079 19 7 0 -4.563817 0.335996 -0.373870 20 7 0 -2.571215 -2.578758 0.272696 21 7 0 -2.225204 -0.419651 -0.297961 22 8 0 -0.801462 3.485719 -1.750696 23 8 0 -3.166156 2.624296 -0.971391 24 8 0 6.784359 -2.106737 -1.631273 25 8 0 6.585649 -1.935685 0.614030 26 8 0 -0.192157 0.722486 -0.280304 27 16 0 2.014283 0.774465 1.605959 28 1 0 2.358309 1.719098 3.775704 29 1 0 3.585160 2.338704 2.617033 30 1 0 3.715267 0.675182 3.287258 31 1 0 -6.619536 0.503223 -0.309286 32 1 0 -0.612097 -1.828159 -0.068566 33 1 0 3.819653 -1.326551 0.845296 34 1 0 4.986314 -0.069368 1.243521 35 1 0 3.616349 1.650999 0.025648 36 1 0 2.595620 0.346650 -0.653277 37 1 0 1.593215 3.134209 1.217576 38 1 0 0.221141 2.273901 1.977577 39 1 0 1.046244 2.234957 -0.990412 40 1 0 -0.890162 3.855352 0.293736 41 1 0 -2.329451 1.968729 0.820957 42 1 0 -1.521764 0.771990 -1.877346 43 1 0 5.491501 0.224774 -1.199560 44 1 0 -6.422154 -3.832193 0.800680 45 1 0 -4.735455 -4.289981 0.824194 46 1 0 4.573975 -1.167018 -2.762879 47 1 0 3.859906 -2.149660 -1.678319 48 1 0 -1.724212 3.646654 -2.029518 49 1 0 -3.917519 1.981446 -0.862520 50 1 0 7.527277 -2.685506 -1.370474 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2690569 0.0767342 0.0671846 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2733.3932754696 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02392641 A.U. after 9 cycles Convg = 0.9781D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000198252 RMS 0.000050703 Step number 24 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 2.94D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00100 0.00238 0.00246 0.00278 0.00327 Eigenvalues --- 0.00365 0.00408 0.00581 0.00616 0.00701 Eigenvalues --- 0.00885 0.01299 0.01689 0.01847 0.02091 Eigenvalues --- 0.02131 0.02223 0.02307 0.02359 0.02388 Eigenvalues --- 0.02719 0.02739 0.02898 0.03246 0.03412 Eigenvalues --- 0.03564 0.03852 0.03989 0.04023 0.04226 Eigenvalues --- 0.04237 0.04322 0.04375 0.04443 0.04621 Eigenvalues --- 0.04842 0.05044 0.05109 0.05193 0.05211 Eigenvalues --- 0.05480 0.05551 0.05887 0.06116 0.06283 Eigenvalues --- 0.06525 0.06586 0.07215 0.07335 0.07715 Eigenvalues --- 0.07779 0.07799 0.09135 0.09266 0.09549 Eigenvalues --- 0.11494 0.11873 0.12558 0.12791 0.13606 Eigenvalues --- 0.14042 0.14359 0.15502 0.15909 0.15974 Eigenvalues --- 0.15999 0.16000 0.16001 0.16012 0.16040 Eigenvalues --- 0.16066 0.16151 0.16383 0.16906 0.17553 Eigenvalues --- 0.17709 0.17997 0.19039 0.20132 0.20841 Eigenvalues --- 0.22207 0.22517 0.23059 0.23708 0.23949 Eigenvalues --- 0.24293 0.24908 0.24997 0.25024 0.25148 Eigenvalues --- 0.25635 0.25804 0.26016 0.26635 0.27007 Eigenvalues --- 0.27683 0.28111 0.28384 0.28936 0.29461 Eigenvalues --- 0.33943 0.34140 0.34286 0.34322 0.34379 Eigenvalues --- 0.34417 0.34497 0.34646 0.34656 0.34703 Eigenvalues --- 0.34834 0.34864 0.34876 0.34956 0.35296 Eigenvalues --- 0.36402 0.36791 0.38699 0.39125 0.39859 Eigenvalues --- 0.41334 0.41873 0.43161 0.43981 0.44018 Eigenvalues --- 0.44090 0.44605 0.47077 0.50050 0.50917 Eigenvalues --- 0.51047 0.51516 0.51920 0.52927 0.53831 Eigenvalues --- 0.55256 0.55803 0.61234 0.62813 0.64672 Eigenvalues --- 0.72258 0.79376 0.85079 0.976781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.338 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.35456 -0.99003 -0.44668 0.02966 0.10034 DIIS coeff's: -0.02021 -0.02763 Cosine: 0.628 > 0.500 Length: 1.764 GDIIS step was calculated using 7 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01362676 RMS(Int)= 0.00006909 Iteration 2 RMS(Cart)= 0.00009813 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44710 0.00002 0.00034 0.00027 0.00061 3.44772 R2 2.06472 -0.00001 -0.00009 -0.00002 -0.00011 2.06461 R3 2.06445 -0.00000 -0.00002 0.00000 -0.00002 2.06443 R4 2.06290 -0.00001 -0.00004 -0.00002 -0.00006 2.06284 R5 2.51927 -0.00001 -0.00001 -0.00002 -0.00004 2.51924 R6 2.53817 -0.00001 0.00004 -0.00003 0.00001 2.53818 R7 2.05429 -0.00005 -0.00021 -0.00007 -0.00028 2.05401 R8 2.47075 -0.00004 0.00002 -0.00007 -0.00006 2.47069 R9 2.62838 -0.00003 0.00000 0.00006 0.00007 2.62845 R10 2.04162 -0.00004 -0.00014 -0.00002 -0.00016 2.04146 R11 2.89048 0.00004 0.00031 0.00003 0.00034 2.89082 R12 2.91339 0.00014 0.00005 0.00044 0.00049 2.91388 R13 2.07377 -0.00002 0.00008 0.00009 0.00017 2.07393 R14 2.06499 -0.00001 -0.00009 -0.00007 -0.00016 2.06484 R15 3.47402 0.00010 0.00085 0.00039 0.00124 3.47525 R16 2.06982 -0.00005 -0.00007 -0.00011 -0.00019 2.06964 R17 2.06805 0.00000 -0.00012 0.00012 -0.00000 2.06805 R18 2.89128 -0.00007 0.00003 0.00021 0.00024 2.89152 R19 3.49486 -0.00007 0.00025 0.00007 0.00032 3.49518 R20 2.06794 0.00003 0.00013 -0.00001 0.00012 2.06806 R21 2.06835 0.00002 -0.00001 0.00001 -0.00001 2.06834 R22 2.67352 -0.00003 0.00002 -0.00008 -0.00006 2.67345 R23 2.63622 0.00003 -0.00001 0.00005 0.00004 2.63625 R24 2.61439 -0.00003 0.00007 0.00001 0.00007 2.61446 R25 2.54097 0.00003 -0.00003 0.00010 0.00007 2.54104 R26 2.55045 -0.00001 0.00000 -0.00003 -0.00002 2.55042 R27 2.54116 0.00005 -0.00003 -0.00004 -0.00008 2.54108 R28 2.61649 -0.00009 0.00012 0.00002 0.00015 2.61663 R29 2.91793 -0.00004 -0.00096 -0.00033 -0.00131 2.91662 R30 2.71523 -0.00015 0.00055 -0.00009 0.00044 2.71567 R31 2.06978 -0.00002 -0.00035 0.00003 -0.00032 2.06945 R32 2.91347 -0.00005 -0.00075 -0.00028 -0.00102 2.91245 R33 2.65789 0.00000 0.00014 0.00029 0.00043 2.65833 R34 2.08060 0.00000 0.00011 -0.00004 0.00007 2.08068 R35 2.92230 -0.00019 0.00019 -0.00025 -0.00003 2.92227 R36 2.63115 0.00009 0.00041 0.00014 0.00055 2.63171 R37 2.08208 -0.00002 -0.00003 0.00005 0.00001 2.08210 R38 2.74186 0.00000 0.00013 0.00003 0.00016 2.74202 R39 2.70527 0.00000 0.00003 0.00020 0.00024 2.70551 R40 2.07320 0.00005 -0.00007 -0.00002 -0.00008 2.07312 R41 2.90564 -0.00008 0.00018 0.00010 0.00028 2.90592 R42 2.76391 -0.00006 -0.00010 -0.00044 -0.00055 2.76337 R43 2.07693 0.00000 0.00011 0.00012 0.00023 2.07716 R44 2.54631 -0.00005 -0.00016 -0.00012 -0.00027 2.54604 R45 2.28661 -0.00012 -0.00005 -0.00007 -0.00012 2.28649 R46 1.90810 -0.00005 -0.00012 -0.00003 -0.00015 1.90795 R47 1.90629 -0.00005 -0.00012 -0.00003 -0.00015 1.90614 R48 1.92329 -0.00004 0.00003 -0.00007 -0.00004 1.92325 R49 1.92719 -0.00005 0.00001 -0.00008 -0.00007 1.92713 R50 1.84682 -0.00020 -0.00013 -0.00005 -0.00018 1.84664 R51 1.87993 0.00013 -0.00027 0.00018 -0.00009 1.87984 R52 1.84664 -0.00019 -0.00008 -0.00014 -0.00022 1.84642 A1 1.87586 -0.00001 0.00007 0.00003 0.00010 1.87596 A2 1.93397 0.00001 -0.00025 0.00009 -0.00016 1.93381 A3 1.87972 0.00002 -0.00019 -0.00015 -0.00034 1.87938 A4 1.93231 -0.00000 0.00019 0.00003 0.00022 1.93253 A5 1.90578 0.00000 0.00014 0.00012 0.00027 1.90604 A6 1.93441 -0.00002 0.00004 -0.00012 -0.00008 1.93433 A7 2.23832 0.00004 -0.00023 0.00011 -0.00012 2.23820 A8 2.02326 -0.00001 0.00000 0.00002 0.00002 2.02328 A9 2.02161 -0.00002 0.00023 -0.00013 0.00010 2.02171 A10 1.98480 0.00001 0.00003 0.00013 0.00017 1.98497 A11 2.19072 0.00001 -0.00019 -0.00004 -0.00024 2.19049 A12 2.10758 -0.00001 0.00016 -0.00012 0.00003 2.10761 A13 1.91207 0.00005 0.00028 0.00003 0.00032 1.91238 A14 1.92771 -0.00000 -0.00002 0.00015 0.00012 1.92783 A15 1.95689 -0.00000 0.00024 -0.00003 0.00020 1.95709 A16 1.89506 -0.00002 -0.00017 0.00012 -0.00005 1.89501 A17 1.90289 -0.00004 -0.00044 -0.00043 -0.00087 1.90201 A18 1.86777 0.00001 0.00009 0.00017 0.00026 1.86803 A19 1.94091 0.00009 -0.00009 0.00022 0.00013 1.94104 A20 1.96877 0.00002 -0.00003 0.00024 0.00021 1.96898 A21 1.91368 -0.00010 -0.00053 -0.00037 -0.00090 1.91278 A22 1.88719 -0.00006 0.00024 -0.00044 -0.00020 1.88699 A23 1.83426 0.00002 0.00002 -0.00008 -0.00006 1.83420 A24 1.91405 0.00003 0.00040 0.00042 0.00082 1.91487 A25 1.93963 0.00005 0.00002 -0.00011 -0.00009 1.93955 A26 1.94962 -0.00006 0.00059 -0.00011 0.00048 1.95010 A27 1.94750 0.00001 -0.00001 0.00027 0.00026 1.94775 A28 1.89223 0.00001 -0.00019 0.00003 -0.00016 1.89207 A29 1.81619 -0.00003 -0.00038 0.00005 -0.00033 1.81585 A30 1.91344 0.00002 -0.00012 -0.00012 -0.00024 1.91320 A31 2.02602 0.00001 0.00004 0.00010 0.00014 2.02616 A32 2.31477 0.00002 0.00005 -0.00003 0.00003 2.31480 A33 1.94235 -0.00003 -0.00010 -0.00007 -0.00017 1.94219 A34 2.13992 0.00002 0.00011 0.00007 0.00018 2.14010 A35 2.07099 -0.00002 -0.00004 -0.00010 -0.00013 2.07085 A36 2.07228 0.00000 -0.00008 0.00003 -0.00005 2.07223 A37 2.20426 0.00001 -0.00013 -0.00002 -0.00015 2.20411 A38 1.83534 0.00001 0.00009 0.00011 0.00020 1.83555 A39 2.24358 -0.00002 0.00004 -0.00009 -0.00005 2.24353 A40 1.97514 -0.00012 -0.00039 -0.00049 -0.00084 1.97430 A41 1.88517 0.00010 0.00033 0.00065 0.00101 1.88618 A42 1.92610 0.00001 -0.00040 0.00013 -0.00029 1.92581 A43 1.87441 -0.00001 -0.00012 -0.00037 -0.00057 1.87384 A44 1.88722 0.00005 0.00131 0.00076 0.00209 1.88931 A45 1.91474 -0.00003 -0.00077 -0.00074 -0.00148 1.91326 A46 1.79525 -0.00001 -0.00044 0.00033 -0.00021 1.79504 A47 1.87952 -0.00006 -0.00043 -0.00035 -0.00076 1.87877 A48 1.96180 0.00003 0.00014 0.00014 0.00031 1.96211 A49 1.92628 0.00004 -0.00034 0.00012 -0.00020 1.92608 A50 1.94898 -0.00001 0.00061 -0.00016 0.00048 1.94946 A51 1.94557 0.00001 0.00036 -0.00006 0.00028 1.94586 A52 1.76058 -0.00001 -0.00053 -0.00022 -0.00079 1.75979 A53 1.89844 0.00004 -0.00009 -0.00038 -0.00045 1.89799 A54 1.92564 -0.00001 0.00044 0.00015 0.00060 1.92623 A55 2.01394 -0.00006 0.00012 0.00007 0.00020 2.01414 A56 1.88478 0.00006 0.00059 0.00041 0.00101 1.88579 A57 1.96902 -0.00002 -0.00050 -0.00004 -0.00055 1.96847 A58 1.99842 -0.00009 -0.00021 0.00011 -0.00007 1.99835 A59 1.81899 0.00000 0.00041 0.00030 0.00068 1.81967 A60 1.91634 -0.00005 -0.00034 -0.00024 -0.00059 1.91576 A61 1.88489 0.00004 -0.00028 0.00020 -0.00006 1.88483 A62 1.92375 0.00008 0.00057 -0.00012 0.00044 1.92419 A63 1.91767 0.00003 -0.00018 -0.00024 -0.00041 1.91725 A64 1.90159 -0.00012 -0.00009 -0.00056 -0.00065 1.90094 A65 1.92459 0.00011 0.00016 0.00061 0.00077 1.92536 A66 1.90263 -0.00001 -0.00046 -0.00072 -0.00118 1.90145 A67 2.01468 0.00002 0.00139 0.00117 0.00256 2.01724 A68 1.85158 0.00002 -0.00110 -0.00076 -0.00186 1.84972 A69 1.86466 -0.00002 -0.00005 0.00011 0.00006 1.86472 A70 1.93581 0.00008 0.00037 0.00053 0.00090 1.93671 A71 2.18061 -0.00004 -0.00036 -0.00035 -0.00071 2.17989 A72 2.16676 -0.00004 -0.00001 -0.00019 -0.00020 2.16657 A73 2.07973 -0.00001 -0.00025 -0.00025 -0.00064 2.07910 A74 2.10652 0.00001 -0.00017 -0.00019 -0.00049 2.10604 A75 2.09403 -0.00001 -0.00034 -0.00029 -0.00076 2.09327 A76 1.92341 0.00003 -0.00015 0.00012 -0.00003 1.92338 A77 1.92774 0.00005 0.00003 -0.00006 -0.00003 1.92771 A78 1.85189 -0.00003 -0.00038 -0.00036 -0.00075 1.85115 A79 2.07479 0.00001 0.00013 0.00000 0.00013 2.07492 A80 1.95199 -0.00005 0.00022 -0.00009 0.00013 1.95211 A81 1.81860 0.00001 0.00005 -0.00005 0.00000 1.81860 A82 1.84326 0.00000 -0.00009 -0.00021 -0.00032 1.84294 A83 2.22565 0.00017 -0.00002 -0.00019 -0.00026 2.22539 A84 2.20538 -0.00018 -0.00082 -0.00047 -0.00133 2.20404 A85 1.84693 0.00003 -0.00003 0.00080 0.00078 1.84770 A86 1.85251 -0.00016 -0.00010 -0.00034 -0.00044 1.85207 A87 1.87566 -0.00006 0.00002 -0.00029 -0.00027 1.87539 A88 1.90201 -0.00000 0.00068 0.00043 0.00096 1.90297 A89 1.80113 0.00006 -0.00055 0.00023 -0.00033 1.80080 A90 1.76219 0.00001 -0.00028 0.00030 0.00001 1.76220 A91 1.81355 -0.00013 -0.00017 -0.00035 -0.00053 1.81302 D1 2.97743 -0.00006 -0.00002 0.00151 0.00149 2.97892 D2 1.10517 0.00006 0.00041 0.00173 0.00214 1.10730 D3 0.86405 -0.00005 -0.00014 0.00140 0.00125 0.86530 D4 -1.00822 0.00007 0.00029 0.00162 0.00190 -1.00632 D5 -1.25438 -0.00005 0.00009 0.00159 0.00167 -1.25271 D6 -3.12665 0.00007 0.00051 0.00181 0.00232 -3.12433 D7 -0.00352 0.00001 -0.00109 0.00032 -0.00076 -0.00428 D8 3.13738 -0.00003 0.00100 -0.00126 -0.00026 3.13712 D9 0.00069 -0.00002 0.00107 -0.00060 0.00047 0.00116 D10 -3.14021 0.00002 -0.00101 0.00098 -0.00003 -3.14024 D11 0.02176 -0.00002 -0.00060 0.00253 0.00193 0.02369 D12 -3.13356 -0.00002 -0.00060 -0.00013 -0.00073 -3.13429 D13 -0.02916 0.00000 -0.00047 -0.00303 -0.00350 -0.03266 D14 -3.03392 0.00004 0.00687 0.00366 0.01055 -3.02338 D15 3.12544 -0.00001 -0.00047 -0.00051 -0.00098 3.12447 D16 0.12068 0.00004 0.00688 0.00618 0.01307 0.13375 D17 2.91294 0.00002 -0.00175 0.00471 0.00296 2.91590 D18 -1.24656 0.00002 -0.00152 0.00447 0.00295 -1.24361 D19 0.89198 0.00000 -0.00140 0.00490 0.00350 0.89548 D20 0.82627 0.00001 -0.00170 0.00446 0.00276 0.82903 D21 2.94996 0.00001 -0.00147 0.00421 0.00274 2.95270 D22 -1.19469 -0.00001 -0.00136 0.00465 0.00329 -1.19140 D23 -1.25513 0.00000 -0.00195 0.00417 0.00221 -1.25292 D24 0.86855 0.00000 -0.00172 0.00392 0.00220 0.87075 D25 3.00709 -0.00002 -0.00161 0.00436 0.00275 3.00984 D26 3.03597 -0.00004 -0.00087 -0.00562 -0.00650 3.02947 D27 -1.01924 -0.00002 0.00096 -0.00408 -0.00312 -1.02236 D28 1.02265 0.00001 0.00073 -0.00403 -0.00330 1.01934 D29 -1.14061 -0.00002 -0.00084 -0.00536 -0.00619 -1.14680 D30 1.08736 -0.00000 0.00100 -0.00382 -0.00281 1.08455 D31 3.12925 0.00003 0.00076 -0.00376 -0.00300 3.12626 D32 0.88856 -0.00004 -0.00106 -0.00533 -0.00639 0.88217 D33 3.11653 -0.00002 0.00078 -0.00379 -0.00301 3.11352 D34 -1.12477 0.00001 0.00054 -0.00373 -0.00319 -1.12796 D35 1.17493 0.00004 0.00194 0.00251 0.00445 1.17938 D36 3.00808 0.00003 0.00140 0.00279 0.00420 3.01228 D37 -0.99562 0.00000 0.00187 0.00237 0.00424 -0.99138 D38 0.83753 -0.00001 0.00133 0.00265 0.00398 0.84151 D39 -3.03890 -0.00002 0.00128 0.00214 0.00341 -3.03548 D40 -1.20575 -0.00003 0.00073 0.00242 0.00316 -1.20259 D41 2.84130 0.00001 -0.00525 -0.00160 -0.00689 2.83442 D42 0.76860 0.00003 -0.00509 -0.00128 -0.00634 0.76226 D43 -1.32447 -0.00001 -0.00412 -0.00087 -0.00499 -1.32946 D44 -1.32610 0.00002 -0.00507 -0.00172 -0.00682 -1.33291 D45 2.88438 0.00003 -0.00490 -0.00140 -0.00627 2.87812 D46 0.79132 -0.00000 -0.00393 -0.00098 -0.00492 0.78640 D47 0.82269 0.00000 -0.00479 -0.00176 -0.00658 0.81611 D48 -1.25001 0.00002 -0.00462 -0.00144 -0.00604 -1.25605 D49 2.94011 -0.00001 -0.00366 -0.00103 -0.00469 2.93542 D50 2.84633 -0.00001 -0.00373 -0.00096 -0.00469 2.84164 D51 0.98385 -0.00004 -0.00300 -0.00119 -0.00419 0.97966 D52 0.69723 0.00003 -0.00436 -0.00076 -0.00513 0.69210 D53 -1.16524 -0.00001 -0.00363 -0.00100 -0.00463 -1.16987 D54 -1.33859 0.00001 -0.00396 -0.00066 -0.00462 -1.34321 D55 3.08213 -0.00002 -0.00323 -0.00090 -0.00413 3.07800 D56 -3.13734 0.00000 0.00058 0.00176 0.00235 -3.13500 D57 0.00247 0.00001 0.00088 0.00053 0.00142 0.00389 D58 0.01476 0.00000 0.00090 0.00093 0.00183 0.01659 D59 -3.12861 0.00001 0.00120 -0.00030 0.00091 -3.12771 D60 -0.00574 -0.00003 -0.00090 -0.00093 -0.00183 -0.00757 D61 3.13885 -0.00004 -0.00153 -0.00135 -0.00288 3.13597 D62 3.12755 -0.00003 -0.00116 -0.00027 -0.00142 3.12613 D63 -0.01104 -0.00004 -0.00178 -0.00070 -0.00248 -0.01352 D64 3.12536 0.00004 0.00117 -0.00028 0.00090 3.12625 D65 -0.00610 0.00004 0.00148 -0.00108 0.00040 -0.00570 D66 -3.10393 0.00006 0.00688 0.00486 0.01173 -3.09220 D67 -0.04410 -0.00003 -0.00595 -0.00558 -0.01153 -0.05563 D68 0.03944 0.00005 0.00658 0.00608 0.01266 0.05210 D69 3.09927 -0.00004 -0.00625 -0.00436 -0.01060 3.08867 D70 0.00162 -0.00000 -0.00001 -0.00027 -0.00028 0.00134 D71 3.14150 0.00000 0.00028 -0.00145 -0.00117 3.14033 D72 0.00415 0.00003 -0.00001 0.00092 0.00090 0.00505 D73 -3.14114 0.00005 0.00076 0.00144 0.00220 -3.13894 D74 0.02266 0.00002 0.00132 0.00208 0.00340 0.02606 D75 3.02951 0.00002 -0.00584 -0.00448 -0.01031 3.01919 D76 -3.11584 0.00001 0.00068 0.00164 0.00232 -3.11352 D77 -0.10900 0.00000 -0.00648 -0.00492 -0.01139 -0.12039 D78 -1.81441 -0.00004 0.00864 0.00194 0.01057 -1.80384 D79 2.43398 -0.00005 0.00941 0.00179 0.01121 2.44518 D80 0.28433 -0.00005 0.00917 0.00201 0.01118 0.29550 D81 0.26450 0.00001 0.00874 0.00221 0.01094 0.27544 D82 -1.77029 -0.00001 0.00951 0.00206 0.01158 -1.75872 D83 2.36324 -0.00000 0.00927 0.00228 0.01155 2.37479 D84 2.32959 -0.00001 0.00847 0.00155 0.01000 2.33959 D85 0.29479 -0.00002 0.00924 0.00140 0.01064 0.30543 D86 -1.85486 -0.00001 0.00900 0.00163 0.01061 -1.84425 D87 2.31654 -0.00009 -0.00945 -0.00316 -0.01262 2.30393 D88 0.18077 0.00000 -0.00910 -0.00274 -0.01185 0.16892 D89 -1.86644 -0.00003 -0.01018 -0.00304 -0.01322 -1.87966 D90 -0.56538 -0.00003 -0.00513 -0.00093 -0.00606 -0.57144 D91 -2.69060 0.00002 -0.00495 -0.00073 -0.00568 -2.69628 D92 1.42411 0.00003 -0.00456 -0.00052 -0.00508 1.41903 D93 1.43579 -0.00009 -0.00600 -0.00111 -0.00712 1.42867 D94 -0.68943 -0.00003 -0.00582 -0.00091 -0.00674 -0.69617 D95 -2.85791 -0.00003 -0.00542 -0.00070 -0.00614 -2.86405 D96 -2.67293 -0.00005 -0.00535 -0.00121 -0.00655 -2.67948 D97 1.48504 0.00000 -0.00517 -0.00101 -0.00617 1.47887 D98 -0.68344 0.00001 -0.00477 -0.00080 -0.00557 -0.68901 D99 2.60836 -0.00004 0.00297 -0.00030 0.00263 2.61099 D100 0.66113 -0.00001 0.00389 -0.00055 0.00337 0.66450 D101 -1.51529 -0.00003 0.00308 -0.00039 0.00269 -1.51260 D102 2.74779 0.00002 -0.00026 -0.00030 -0.00056 2.74722 D103 0.69250 0.00003 -0.00008 -0.00080 -0.00089 0.69160 D104 -1.36077 0.00002 0.00007 -0.00057 -0.00050 -1.36126 D105 -1.49345 0.00004 -0.00064 -0.00087 -0.00151 -1.49496 D106 2.73445 0.00004 -0.00046 -0.00137 -0.00184 2.73260 D107 0.68118 0.00003 -0.00031 -0.00113 -0.00145 0.67974 D108 0.72766 0.00001 -0.00073 -0.00052 -0.00124 0.72642 D109 -1.32763 0.00002 -0.00055 -0.00102 -0.00157 -1.32920 D110 2.90229 0.00001 -0.00040 -0.00079 -0.00118 2.90112 D111 3.10045 0.00003 -0.00230 0.00053 -0.00179 3.09866 D112 1.13782 0.00005 -0.00165 0.00102 -0.00062 1.13720 D113 -1.04018 0.00003 -0.00214 0.00042 -0.00172 -1.04190 D114 -2.55893 -0.00003 -0.00276 -0.00637 -0.00913 -2.56805 D115 0.74652 -0.00000 0.00597 0.00161 0.00759 0.75411 D116 -0.54153 -0.00006 -0.00256 -0.00580 -0.00837 -0.54990 D117 2.76392 -0.00003 0.00617 0.00219 0.00835 2.77227 D118 1.55355 0.00004 -0.00261 -0.00604 -0.00864 1.54491 D119 -1.42418 0.00007 0.00612 0.00195 0.00807 -1.41611 D120 -0.55375 -0.00004 0.00580 0.00210 0.00793 -0.54582 D121 -2.68568 0.00006 0.00596 0.00170 0.00767 -2.67801 D122 1.49860 -0.00008 0.00554 0.00186 0.00741 1.50601 D123 2.97309 -0.00000 -0.01360 -0.01191 -0.02551 2.94758 D124 -0.17089 -0.00005 -0.01264 -0.01601 -0.02865 -0.19954 D125 0.79708 -0.00007 -0.01478 -0.01314 -0.02793 0.76916 D126 -2.34690 -0.00011 -0.01382 -0.01725 -0.03107 -2.37796 D127 -1.26408 -0.00006 -0.01477 -0.01343 -0.02820 -1.29228 D128 1.87513 -0.00011 -0.01380 -0.01754 -0.03134 1.84378 D129 2.90401 0.00000 0.00052 -0.00220 -0.00169 2.90233 D130 -1.33857 0.00001 -0.00002 -0.00261 -0.00264 -1.34121 D131 -1.21517 -0.00005 0.00160 -0.00155 0.00005 -1.21512 D132 0.82543 -0.00004 0.00106 -0.00196 -0.00090 0.82453 D133 0.83869 -0.00003 0.00100 -0.00173 -0.00073 0.83796 D134 2.87929 -0.00002 0.00046 -0.00214 -0.00168 2.87761 D135 3.12734 -0.00006 -0.00016 -0.00347 -0.00363 3.12371 D136 -0.01189 -0.00001 -0.00111 0.00060 -0.00051 -0.01241 Item Value Threshold Converged? Maximum Force 0.000198 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.075659 0.010000 NO RMS Displacement 0.013650 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.482243 0.000000 3 C 6.390062 4.370248 0.000000 4 C 3.338284 10.062380 6.085513 0.000000 5 C 2.870630 9.016830 5.392204 1.529755 0.000000 6 C 2.834325 7.289812 4.870944 4.287238 2.904248 7 C 8.081231 2.672935 2.123872 8.175053 7.418087 8 C 9.341921 2.310169 3.523677 9.563869 8.820040 9 C 7.597160 2.226314 2.210727 7.877885 6.900479 10 C 4.205034 6.499709 4.239073 4.710603 3.234581 11 C 5.398426 5.867814 4.777999 6.246704 4.753942 12 C 6.073403 4.337113 3.800566 6.872710 5.501433 13 C 5.934900 4.398103 2.549052 6.043543 4.826793 14 C 4.796668 10.841566 6.810888 1.541958 2.509605 15 C 5.632424 12.074725 7.883605 2.505924 3.857234 16 N 10.104147 3.531972 4.290102 10.203165 9.622540 17 N 5.595928 10.082202 6.074973 2.466103 2.908855 18 N 9.963023 1.333122 4.439104 10.412195 9.519417 19 N 8.353000 1.343149 3.529779 8.889900 7.776714 20 N 7.402137 4.035114 1.307432 7.159607 6.595386 21 N 6.448615 3.571692 1.390917 6.524655 5.536117 22 O 6.403380 6.385076 5.499821 6.770908 5.279743 23 O 7.420891 3.921820 4.642646 8.154385 6.762026 24 O 6.919268 12.768956 8.583047 3.696071 4.884137 25 O 5.441004 12.510787 8.286145 2.779764 4.281173 26 O 4.626944 5.668977 2.831591 4.655175 3.415563 27 S 1.824453 8.039329 4.712769 2.785330 1.839025 28 H 1.092543 9.231553 6.501018 4.363131 3.819653 29 H 1.092448 10.082359 7.119886 3.544798 2.967036 30 H 1.091609 10.128068 6.744771 3.058632 3.123299 31 H 10.215467 1.086935 5.403559 10.939123 9.818910 32 H 5.761978 5.430976 1.080295 5.095773 4.538500 33 H 3.590505 9.697288 5.548746 1.097477 2.172128 34 H 3.017701 10.842070 6.947656 1.092664 2.189422 35 H 2.991823 9.572310 6.238064 2.199747 1.095204 36 H 3.802112 8.397150 4.748948 2.158847 1.094363 37 H 2.808100 8.202253 5.944981 4.499190 3.125465 38 H 3.088649 6.821990 4.817994 5.081646 3.825302 39 H 4.483990 7.298662 4.862096 4.418602 2.927100 40 H 5.313037 6.364921 5.597394 6.693668 5.193928 41 H 5.776583 4.193802 3.799202 7.006022 5.700891 42 H 6.677326 4.687145 3.063862 6.363942 5.162394 43 H 4.981757 11.316054 7.484557 2.164807 2.720737 44 H 11.036036 3.830460 5.276601 11.209548 10.613099 45 H 9.889153 4.355710 4.113937 9.790707 9.349905 46 H 6.481991 10.713598 6.821123 3.347421 3.746188 47 H 5.940729 9.944055 5.776588 2.813587 3.447761 48 H 7.231251 5.882783 5.675820 7.658224 6.181581 49 H 7.934462 2.941026 4.363938 8.624282 7.309869 50 H 7.491308 13.570061 9.321110 4.383735 5.689127 6 7 8 9 10 6 C 0.000000 7 C 6.379684 0.000000 8 C 7.646824 1.414731 0.000000 9 C 5.523675 1.395046 2.384023 0.000000 10 C 1.530126 5.720849 7.009989 4.718323 0.000000 11 C 2.564749 5.758117 6.874834 4.517500 1.543408 12 C 3.376334 4.372406 5.396162 3.068204 2.411498 13 C 3.498622 3.620890 4.868779 2.529952 2.335977 14 C 5.409155 8.934156 10.331701 8.641754 5.512038 15 C 6.740342 9.994748 11.359794 9.852946 6.974671 16 N 8.669874 2.420837 1.344658 3.642785 8.120321 17 N 5.551599 8.166115 9.546846 7.899961 5.267253 18 N 8.022196 2.377802 1.349626 2.676253 7.318916 19 N 6.040825 2.444317 2.819234 1.344681 5.176464 20 N 6.042953 1.383515 2.562559 2.293721 5.488377 21 N 4.399636 2.207794 3.529675 1.384663 3.552416 22 O 3.644155 6.454966 7.539559 5.170649 2.382700 23 O 4.667834 4.721437 5.489125 3.326542 3.608792 24 O 7.784973 10.675837 12.025665 10.558092 7.827355 25 O 7.020848 10.363809 11.702367 10.293438 7.482148 26 O 2.402200 4.477499 5.833307 3.646011 1.437072 27 S 1.849568 6.530295 7.862226 6.025489 2.793276 28 H 2.993980 7.980549 9.152277 7.497865 4.481507 29 H 2.988514 8.835999 10.118700 8.227893 4.320201 30 H 3.800592 8.502607 9.762186 8.172783 5.061827 31 H 7.912417 3.759645 3.273424 3.213472 7.106354 32 H 4.537081 3.178568 4.555681 3.237030 4.005309 33 H 4.577671 7.617848 8.973122 7.494250 4.983875 34 H 4.636439 8.993384 10.363429 8.690906 5.333132 35 H 2.949250 8.198145 9.592036 7.540516 3.335008 36 H 3.093111 6.795923 8.209706 6.260994 2.888191 37 H 1.094370 7.441598 8.692851 6.526626 2.186089 38 H 1.094521 6.059620 7.226286 5.221017 2.184536 39 H 2.169211 6.474044 7.793458 5.491915 1.095107 40 H 2.617374 6.458582 7.498060 5.218342 2.211490 41 H 3.313257 4.200406 5.151042 3.019928 2.829200 42 H 4.205670 4.060733 5.245390 2.995697 2.809737 43 H 5.490743 9.590130 11.001213 9.160746 5.580770 44 H 9.566850 3.324185 2.036905 4.420752 9.009018 45 H 8.674338 2.642290 2.051622 4.011584 8.182667 46 H 6.335966 8.866935 10.230114 8.573599 5.929943 47 H 5.987054 7.842134 9.185803 7.748228 5.706691 48 H 4.418675 6.321095 7.273370 4.973338 3.165216 49 H 5.291030 4.033632 4.639086 2.668054 4.283408 50 H 8.588196 11.398066 12.726794 11.352133 8.712840 11 12 13 14 15 11 C 0.000000 12 C 1.541200 0.000000 13 C 2.379527 1.546396 0.000000 14 C 7.002379 7.683270 6.725866 0.000000 15 C 8.487299 9.112036 8.108182 1.537747 0.000000 16 N 8.114796 6.667915 6.035298 10.954866 11.852172 17 N 6.679875 7.203402 6.063529 1.462310 2.538662 18 N 6.894413 5.357472 5.160075 11.194415 12.318471 19 N 4.561110 3.032997 3.086375 9.655555 10.942651 20 N 5.894185 4.732313 3.651928 7.886621 8.839198 21 N 3.696955 2.521424 1.451016 7.271807 8.511784 22 O 1.406727 2.421267 2.977619 7.250803 8.782519 23 O 2.386283 1.392638 2.485639 8.854570 10.313479 24 O 9.294257 9.911557 8.821234 2.379601 1.347304 25 O 9.017334 9.609319 8.666032 2.440836 1.209959 26 O 2.402315 2.351966 1.431694 5.437479 6.821594 27 S 4.185166 4.691001 4.268162 4.154367 5.286790 28 H 5.460647 6.008498 6.064518 5.850594 6.669690 29 H 5.442242 6.361014 6.336585 4.819909 5.702657 30 H 6.352766 6.941673 6.634101 4.533387 5.096693 31 H 6.271500 4.794634 5.113654 11.718131 12.996263 32 H 4.870698 4.203911 2.838940 5.785436 6.816693 33 H 6.519389 6.909312 5.954775 2.158767 2.768696 34 H 6.834299 7.547502 6.865311 2.160406 2.648256 35 H 4.721267 5.735191 5.283129 2.879726 4.227276 36 H 4.384061 5.016648 4.140976 2.669254 4.136187 37 H 2.970974 4.101112 4.403257 5.551508 6.868614 38 H 2.741890 3.207492 3.595974 6.320621 7.578522 39 H 2.154057 3.237485 2.984148 4.962975 6.481519 40 H 1.101047 2.200508 3.338767 7.563765 9.019641 41 H 2.184292 1.101798 2.158943 7.995856 9.355036 42 H 2.752763 2.177661 1.097048 6.808961 8.221620 43 H 6.995145 7.867129 7.047264 1.099184 2.122170 44 H 8.903291 7.416707 6.890542 11.962622 12.857891 45 H 8.364044 6.997381 6.191231 10.510628 11.308177 46 H 7.258477 7.837645 6.697024 2.049876 2.837689 47 H 7.123871 7.451319 6.187336 2.054355 2.683357 48 H 1.919744 2.391041 3.145818 8.134900 9.663378 49 H 3.242446 1.923040 2.679856 9.345378 10.759613 50 H 10.199121 10.795035 9.696058 3.225790 1.886668 16 17 18 19 20 16 N 0.000000 17 N 10.166000 0.000000 18 N 2.318246 10.410458 0.000000 19 N 4.162854 8.924987 2.407865 0.000000 20 N 3.078722 7.130508 3.720597 3.589322 0.000000 21 N 4.628339 6.560598 4.039607 2.458840 2.260025 22 O 8.806307 6.780303 7.481255 5.094133 6.626851 23 O 6.826275 8.264284 5.137564 2.747557 5.383896 24 O 12.488350 2.822549 12.996069 11.648506 9.508710 25 O 12.131589 3.578114 12.699476 11.413019 9.174308 26 O 6.869255 4.954715 6.312539 4.390107 4.109264 27 S 8.671356 4.500329 8.517572 6.866025 5.823964 28 H 9.911604 6.575662 9.707440 8.172343 7.417066 29 H 10.955073 5.716731 10.666749 8.894116 8.212223 30 H 10.409443 5.482704 10.496194 9.040336 7.683068 31 H 4.373120 10.966332 2.055641 2.063468 5.120967 32 H 5.203345 5.071426 5.515740 4.515619 2.125329 33 H 9.501048 2.717711 9.916768 8.605806 6.502776 34 H 10.989747 3.400739 11.200068 9.673250 7.992871 35 H 10.474109 3.435118 10.189166 8.286189 7.483849 36 H 9.035546 2.471822 8.903683 7.150425 5.988552 37 H 9.740986 5.871001 9.005285 6.941059 7.131302 38 H 8.244279 6.466587 7.538265 5.657384 5.853620 39 H 8.888260 4.676689 8.126191 5.959707 6.155537 40 H 8.741266 7.419020 7.430117 5.131683 6.657313 41 H 6.376526 7.646679 5.126293 3.016040 4.594378 42 H 6.405417 5.969775 5.480687 3.418100 4.112323 43 H 11.712479 2.068305 11.776769 10.075527 8.634325 44 H 1.009644 11.161242 2.503575 4.711874 4.083838 45 H 1.008687 9.728860 3.239380 4.781370 2.813874 46 H 10.854587 1.017738 11.065971 9.554284 7.864309 47 H 9.687824 1.019791 10.144161 8.866136 6.706068 48 H 8.579438 7.579868 7.057745 4.665034 6.685877 49 H 5.983606 8.687850 4.183410 1.834496 4.889043 50 H 13.121193 3.753039 13.742431 12.477033 10.185582 21 22 23 24 25 21 N 0.000000 22 O 4.398123 0.000000 23 O 3.257575 2.636385 0.000000 24 O 9.231716 9.426240 11.030037 0.000000 25 O 8.978716 9.463869 10.880324 2.260258 0.000000 26 O 2.332085 3.181038 3.597688 7.628111 7.331104 27 S 4.782838 5.153719 6.065395 6.443393 5.409200 28 H 6.483580 6.611517 7.330701 7.967751 6.418305 29 H 7.048484 6.300342 7.643805 6.938967 5.585803 30 H 7.009100 7.329543 8.314629 6.430947 4.708651 31 H 4.490184 6.694241 4.106199 13.690996 13.450842 32 H 2.153729 5.569446 5.213044 7.520357 7.222706 33 H 6.190873 7.155231 8.215625 3.932563 2.858182 34 H 7.359955 7.427691 8.860419 3.955913 2.525530 35 H 6.194147 5.110990 6.925221 5.191007 4.682404 36 H 4.877245 4.751232 6.198095 4.951453 4.772819 37 H 5.425944 3.838914 5.260966 7.913887 7.136937 38 H 4.281605 4.050695 4.491111 8.675811 7.753283 39 H 4.273161 2.359712 4.237050 7.225040 7.116167 40 H 4.518789 2.079897 2.877141 9.906872 9.460169 41 H 2.640061 3.354692 2.083720 10.259771 9.723190 42 H 2.100186 2.802766 2.636717 8.786425 8.910905 43 H 7.777422 7.110808 8.984524 2.713339 3.013479 44 H 5.519508 9.567965 7.445238 13.483915 13.132680 45 H 4.747912 9.080328 7.314823 11.920205 11.551690 46 H 7.257394 7.179466 8.803572 2.651762 4.011802 47 H 6.460517 7.312886 8.522602 2.906372 3.586187 48 H 4.444719 0.977200 2.063736 10.278889 10.355038 49 H 2.992179 3.572651 0.994767 11.468017 11.303264 50 H 10.041402 10.373727 11.938806 0.977082 2.320365 26 27 28 29 30 26 O 0.000000 27 S 2.901115 0.000000 28 H 4.898103 2.391660 0.000000 29 H 5.024097 2.436712 1.797742 0.000000 30 H 5.289815 2.393737 1.780454 1.798090 0.000000 31 H 6.431726 8.829076 9.919575 10.757982 10.923349 32 H 2.595641 4.053077 6.018384 6.489772 6.015723 33 H 4.629268 2.874815 4.478487 4.086518 3.168056 34 H 5.444403 3.110410 4.066088 3.113760 2.519174 35 H 3.922823 2.415381 3.955006 2.679157 3.401422 36 H 2.821809 2.372271 4.643244 3.954584 4.109547 37 H 3.354305 2.428352 3.020160 2.558307 3.849392 38 H 2.774853 2.366678 2.852226 3.427053 4.062330 39 H 2.078795 3.134861 4.970553 4.407735 5.276475 40 H 3.263516 4.432953 5.222747 5.266240 6.348310 41 H 2.710467 4.554517 5.531297 6.176535 6.637792 42 H 2.078446 4.964229 6.923719 6.981776 7.356530 43 H 5.762700 4.500229 6.064426 4.759622 4.842750 44 H 7.795348 9.631736 10.799670 11.886643 11.354968 45 H 6.858093 8.463446 9.752905 10.780965 10.095202 46 H 5.682840 5.426903 7.485988 6.498764 6.384647 47 H 5.150928 4.777849 6.862573 6.226440 5.723254 48 H 3.730295 5.953089 7.357032 7.178910 8.167274 49 H 3.975564 6.524449 7.795490 8.267595 8.772268 50 H 8.490263 7.155667 8.520569 7.533561 6.892549 31 32 33 34 35 31 H 0.000000 32 H 6.448160 0.000000 33 H 10.632075 4.522633 0.000000 34 H 11.700917 5.987559 1.760909 0.000000 35 H 10.297421 5.461153 3.095454 2.515030 0.000000 36 H 9.208655 3.898536 2.556341 3.079796 1.790450 37 H 8.750907 5.580391 5.002785 4.671611 2.781395 38 H 7.410213 4.664088 5.215389 5.362873 3.967386 39 H 7.893540 4.486134 4.873089 5.082440 2.824312 40 H 6.665965 5.707251 7.022367 7.132790 5.026721 41 H 4.674466 4.265406 6.954788 7.587999 5.996425 42 H 5.336208 3.294222 6.344356 7.264617 5.553796 43 H 12.133260 6.510703 3.062905 2.511792 2.651998 44 H 4.479011 6.206639 10.506767 11.989651 11.450193 45 H 5.272904 4.884696 9.016810 10.574847 10.265069 46 H 11.571361 5.855853 3.689506 4.173989 4.078501 47 H 10.882544 4.738708 2.656064 3.759633 4.175922 48 H 6.067685 5.914753 7.977694 8.343025 6.068064 49 H 3.128882 5.106507 8.567986 9.364736 7.591042 50 H 14.513526 8.247653 4.522552 4.484779 6.005450 36 37 38 39 40 36 H 0.000000 37 H 3.504287 0.000000 38 H 4.031425 1.788844 0.000000 39 H 2.465926 2.444776 3.080387 0.000000 40 H 5.031906 2.748343 2.563174 2.829897 0.000000 41 H 5.375224 4.100910 2.798786 3.839501 2.432871 42 H 4.315621 4.990572 4.486655 3.097839 3.822354 43 H 2.949029 5.432280 6.484263 4.879617 7.490048 44 H 10.024349 10.626138 9.097274 9.791313 9.492970 45 H 8.778438 9.763573 8.307768 8.908492 9.032537 46 H 3.267970 6.578302 7.298902 5.212859 8.024662 47 H 2.986972 6.445529 6.800867 5.261653 7.908678 48 H 5.604942 4.677455 4.658074 3.282535 2.477093 49 H 6.709768 5.997461 5.012270 4.978124 3.741311 50 H 5.833798 8.709287 9.442480 8.146664 10.788397 41 42 43 44 45 41 H 0.000000 42 H 3.060395 0.000000 43 H 8.248613 7.066859 0.000000 44 H 7.108933 7.229624 12.715677 0.000000 45 H 6.715575 6.569121 11.330702 1.747356 0.000000 46 H 8.376588 6.459414 2.284934 11.835841 10.424105 47 H 7.833991 6.128117 2.920221 10.679542 9.171909 48 H 3.365812 2.877525 8.030980 9.269676 8.950046 49 H 2.314409 2.867534 9.571561 6.544720 6.545762 50 H 11.098501 9.694784 3.563216 14.111762 12.504946 46 47 48 49 50 46 H 0.000000 47 H 1.627915 0.000000 48 H 7.960106 8.055042 0.000000 49 H 9.251483 8.839309 2.993007 0.000000 50 H 3.600635 3.707895 11.230389 12.357348 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.025169 1.472805 2.952477 2 6 0 -5.778025 -0.191049 -0.153694 3 6 0 -1.666869 -1.668963 -0.038672 4 6 0 4.262121 -0.400058 0.481349 5 6 0 3.191635 0.657267 0.205168 6 6 0 0.962456 2.249077 1.170339 7 6 0 -3.764992 -1.918109 0.177282 8 6 0 -5.102609 -2.338161 0.366503 9 6 0 -3.586171 -0.580576 -0.176525 10 6 0 0.313510 2.075414 -0.204433 11 6 0 -0.879433 3.026923 -0.436004 12 6 0 -2.097435 2.101266 -0.249115 13 6 0 -1.531568 0.765054 -0.783600 14 6 0 5.030693 -0.708966 -0.819231 15 6 0 6.203554 -1.648779 -0.493940 16 7 0 -5.424770 -3.595915 0.716319 17 7 0 4.110484 -1.181963 -1.852595 18 7 0 -6.094036 -1.439264 0.191718 19 7 0 -4.557685 0.330937 -0.359483 20 7 0 -2.553695 -2.581090 0.262896 21 7 0 -2.216255 -0.416953 -0.294203 22 8 0 -0.810082 3.482038 -1.765268 23 8 0 -3.171200 2.624358 -0.965246 24 8 0 6.755983 -2.138271 -1.621081 25 8 0 6.589278 -1.913893 0.621826 26 8 0 -0.186332 0.731104 -0.294792 27 16 0 2.005661 0.784904 1.604877 28 1 0 2.352107 1.735370 3.772048 29 1 0 3.578965 2.350296 2.610773 30 1 0 3.707583 0.688530 3.285398 31 1 0 -6.613585 0.491437 -0.285905 32 1 0 -0.598463 -1.822771 -0.082133 33 1 0 3.800663 -1.327626 0.843466 34 1 0 4.972743 -0.076538 1.245722 35 1 0 3.613554 1.651667 0.024540 36 1 0 2.586647 0.351331 -0.653914 37 1 0 1.589674 3.144900 1.212109 38 1 0 0.213416 2.287415 1.967487 39 1 0 1.049012 2.248344 -0.997144 40 1 0 -0.892297 3.865566 0.277309 41 1 0 -2.320884 1.973176 0.822157 42 1 0 -1.529161 0.775542 -1.880595 43 1 0 5.482447 0.219599 -1.195917 44 1 0 -6.398773 -3.849799 0.795329 45 1 0 -4.711170 -4.302598 0.810254 46 1 0 4.567010 -1.169620 -2.762113 47 1 0 3.850258 -2.152886 -1.680650 48 1 0 -1.733756 3.641262 -2.041662 49 1 0 -3.919685 1.979118 -0.851249 50 1 0 7.501423 -2.712013 -1.356833 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2680945 0.0770757 0.0673782 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2734.5857645867 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02393964 A.U. after 10 cycles Convg = 0.8721D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000188572 RMS 0.000044193 Step number 25 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.63D+00 RLast= 9.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00077 0.00205 0.00240 0.00260 0.00314 Eigenvalues --- 0.00347 0.00407 0.00572 0.00609 0.00705 Eigenvalues --- 0.00869 0.01306 0.01817 0.01900 0.02117 Eigenvalues --- 0.02171 0.02226 0.02315 0.02377 0.02413 Eigenvalues --- 0.02730 0.02776 0.02914 0.03260 0.03407 Eigenvalues --- 0.03567 0.03851 0.03988 0.04028 0.04230 Eigenvalues --- 0.04239 0.04364 0.04389 0.04436 0.04656 Eigenvalues --- 0.04855 0.04981 0.05108 0.05206 0.05208 Eigenvalues --- 0.05485 0.05545 0.05927 0.06122 0.06292 Eigenvalues --- 0.06533 0.06584 0.07224 0.07327 0.07715 Eigenvalues --- 0.07782 0.07850 0.09138 0.09329 0.09500 Eigenvalues --- 0.11570 0.11968 0.12569 0.12827 0.13503 Eigenvalues --- 0.13994 0.14291 0.15450 0.15911 0.15998 Eigenvalues --- 0.16000 0.16001 0.16001 0.16028 0.16046 Eigenvalues --- 0.16084 0.16144 0.16493 0.16995 0.17562 Eigenvalues --- 0.17749 0.18083 0.19088 0.20074 0.20868 Eigenvalues --- 0.22179 0.22567 0.23022 0.23685 0.23946 Eigenvalues --- 0.24269 0.24911 0.24996 0.25023 0.25167 Eigenvalues --- 0.25722 0.25820 0.26070 0.26908 0.27164 Eigenvalues --- 0.27733 0.28018 0.28842 0.29194 0.29567 Eigenvalues --- 0.33940 0.34148 0.34289 0.34337 0.34383 Eigenvalues --- 0.34429 0.34500 0.34638 0.34650 0.34711 Eigenvalues --- 0.34833 0.34869 0.34879 0.34968 0.35712 Eigenvalues --- 0.36390 0.36729 0.38733 0.39245 0.39899 Eigenvalues --- 0.41415 0.42471 0.43256 0.43999 0.44026 Eigenvalues --- 0.44091 0.44605 0.47056 0.50064 0.50931 Eigenvalues --- 0.51064 0.51550 0.51858 0.52925 0.53842 Eigenvalues --- 0.55263 0.55847 0.61236 0.62920 0.64829 Eigenvalues --- 0.72214 0.79162 0.85069 0.977341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.369 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.20665 0.55921 -0.47623 -0.31812 -0.06112 DIIS coeff's: 0.12844 -0.03882 Cosine: 0.534 > 0.500 Length: 1.633 GDIIS step was calculated using 7 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00714692 RMS(Int)= 0.00005477 Iteration 2 RMS(Cart)= 0.00006238 RMS(Int)= 0.00001660 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44772 -0.00008 0.00039 -0.00010 0.00030 3.44801 R2 2.06461 0.00002 -0.00009 0.00004 -0.00005 2.06456 R3 2.06443 -0.00000 -0.00003 0.00000 -0.00002 2.06440 R4 2.06284 0.00001 -0.00002 0.00001 -0.00001 2.06283 R5 2.51924 -0.00000 -0.00000 -0.00004 -0.00004 2.51920 R6 2.53818 -0.00001 0.00003 0.00000 0.00003 2.53821 R7 2.05401 0.00005 -0.00020 0.00009 -0.00011 2.05390 R8 2.47069 -0.00005 -0.00001 -0.00009 -0.00010 2.47059 R9 2.62845 0.00001 0.00004 0.00006 0.00011 2.62856 R10 2.04146 0.00003 -0.00013 0.00009 -0.00004 2.04142 R11 2.89082 -0.00011 0.00024 -0.00033 -0.00009 2.89073 R12 2.91388 0.00005 0.00008 0.00024 0.00032 2.91420 R13 2.07393 -0.00005 0.00007 -0.00003 0.00003 2.07396 R14 2.06484 0.00002 -0.00007 -0.00001 -0.00008 2.06476 R15 3.47525 -0.00010 0.00087 -0.00015 0.00072 3.47597 R16 2.06964 -0.00001 -0.00009 -0.00004 -0.00013 2.06950 R17 2.06805 0.00000 -0.00006 0.00003 -0.00003 2.06801 R18 2.89152 0.00002 -0.00002 0.00013 0.00011 2.89163 R19 3.49518 -0.00007 0.00027 -0.00002 0.00025 3.49543 R20 2.06806 -0.00002 0.00011 -0.00007 0.00004 2.06810 R21 2.06834 0.00003 0.00000 0.00002 0.00002 2.06837 R22 2.67345 -0.00003 -0.00001 -0.00007 -0.00007 2.67338 R23 2.63625 0.00002 -0.00001 0.00003 0.00002 2.63627 R24 2.61446 -0.00001 0.00009 0.00001 0.00009 2.61455 R25 2.54104 0.00009 -0.00002 0.00017 0.00015 2.54119 R26 2.55042 -0.00001 0.00000 -0.00002 -0.00002 2.55041 R27 2.54108 0.00005 -0.00006 0.00004 -0.00002 2.54106 R28 2.61663 -0.00007 0.00012 0.00001 0.00014 2.61677 R29 2.91662 0.00005 -0.00066 -0.00006 -0.00073 2.91588 R30 2.71567 -0.00014 0.00038 -0.00022 0.00015 2.71583 R31 2.06945 0.00002 -0.00027 0.00011 -0.00016 2.06929 R32 2.91245 0.00010 -0.00058 0.00033 -0.00024 2.91220 R33 2.65833 -0.00013 0.00008 0.00001 0.00009 2.65842 R34 2.08068 -0.00003 0.00007 -0.00010 -0.00003 2.08065 R35 2.92227 -0.00019 0.00007 -0.00030 -0.00022 2.92205 R36 2.63171 -0.00005 0.00044 -0.00026 0.00018 2.63189 R37 2.08210 -0.00001 -0.00006 0.00007 0.00001 2.08210 R38 2.74202 -0.00000 0.00001 0.00012 0.00012 2.74215 R39 2.70551 0.00002 0.00008 0.00007 0.00015 2.70566 R40 2.07312 0.00003 -0.00001 0.00001 -0.00000 2.07312 R41 2.90592 -0.00001 0.00019 0.00016 0.00035 2.90627 R42 2.76337 -0.00014 -0.00017 -0.00056 -0.00074 2.76263 R43 2.07716 0.00001 0.00012 0.00010 0.00022 2.07737 R44 2.54604 0.00002 -0.00010 -0.00005 -0.00015 2.54588 R45 2.28649 0.00001 -0.00007 0.00001 -0.00006 2.28643 R46 1.90795 0.00005 -0.00012 0.00008 -0.00004 1.90791 R47 1.90614 0.00004 -0.00011 0.00008 -0.00004 1.90611 R48 1.92325 -0.00004 0.00001 -0.00007 -0.00006 1.92319 R49 1.92713 -0.00005 -0.00001 -0.00008 -0.00010 1.92703 R50 1.84664 -0.00015 -0.00018 -0.00014 -0.00033 1.84632 R51 1.87984 0.00012 -0.00027 0.00022 -0.00004 1.87979 R52 1.84642 -0.00007 -0.00009 -0.00005 -0.00014 1.84628 A1 1.87596 -0.00001 0.00012 -0.00004 0.00008 1.87604 A2 1.93381 0.00001 -0.00026 0.00008 -0.00017 1.93364 A3 1.87938 0.00004 -0.00026 0.00016 -0.00010 1.87928 A4 1.93253 -0.00001 0.00021 -0.00010 0.00012 1.93265 A5 1.90604 -0.00001 0.00017 -0.00001 0.00016 1.90620 A6 1.93433 -0.00002 0.00001 -0.00009 -0.00008 1.93425 A7 2.23820 0.00006 -0.00017 0.00015 -0.00003 2.23817 A8 2.02328 -0.00002 -0.00000 0.00001 0.00001 2.02329 A9 2.02171 -0.00004 0.00017 -0.00016 0.00001 2.02172 A10 1.98497 -0.00001 0.00004 0.00006 0.00011 1.98509 A11 2.19049 0.00003 -0.00015 0.00010 -0.00005 2.19043 A12 2.10761 -0.00002 0.00010 -0.00015 -0.00006 2.10755 A13 1.91238 -0.00008 0.00018 -0.00037 -0.00020 1.91218 A14 1.92783 -0.00005 -0.00001 -0.00072 -0.00072 1.92711 A15 1.95709 0.00008 0.00024 0.00059 0.00083 1.95792 A16 1.89501 0.00007 -0.00013 0.00025 0.00011 1.89512 A17 1.90201 -0.00001 -0.00039 -0.00011 -0.00050 1.90152 A18 1.86803 -0.00000 0.00010 0.00038 0.00047 1.86851 A19 1.94104 -0.00002 -0.00004 0.00001 -0.00002 1.94101 A20 1.96898 -0.00000 -0.00001 -0.00009 -0.00010 1.96888 A21 1.91278 0.00004 -0.00053 0.00047 -0.00007 1.91271 A22 1.88699 -0.00001 -0.00007 -0.00028 -0.00035 1.88664 A23 1.83420 0.00000 0.00018 0.00001 0.00019 1.83440 A24 1.91487 -0.00002 0.00051 -0.00012 0.00038 1.91526 A25 1.93955 0.00008 0.00006 0.00010 0.00016 1.93970 A26 1.95010 -0.00009 0.00054 -0.00047 0.00007 1.95016 A27 1.94775 0.00001 -0.00001 0.00006 0.00005 1.94781 A28 1.89207 0.00002 -0.00026 0.00023 -0.00003 1.89204 A29 1.81585 -0.00003 -0.00029 0.00015 -0.00014 1.81571 A30 1.91320 0.00002 -0.00010 -0.00002 -0.00012 1.91308 A31 2.02616 -0.00001 0.00004 0.00003 0.00008 2.02624 A32 2.31480 0.00001 0.00004 -0.00003 0.00001 2.31482 A33 1.94219 0.00000 -0.00008 -0.00001 -0.00009 1.94210 A34 2.14010 -0.00001 0.00011 -0.00001 0.00011 2.14021 A35 2.07085 0.00000 -0.00005 -0.00000 -0.00006 2.07080 A36 2.07223 0.00000 -0.00006 0.00001 -0.00005 2.07218 A37 2.20411 0.00004 -0.00008 0.00001 -0.00007 2.20404 A38 1.83555 -0.00001 0.00008 0.00001 0.00011 1.83565 A39 2.24353 -0.00003 -0.00000 -0.00003 -0.00004 2.24349 A40 1.97430 -0.00005 -0.00044 -0.00035 -0.00078 1.97353 A41 1.88618 0.00003 0.00025 0.00042 0.00068 1.88686 A42 1.92581 0.00003 -0.00020 0.00017 -0.00004 1.92577 A43 1.87384 -0.00001 -0.00016 -0.00008 -0.00029 1.87355 A44 1.88931 -0.00003 0.00103 -0.00010 0.00094 1.89025 A45 1.91326 0.00003 -0.00050 -0.00005 -0.00054 1.91272 A46 1.79504 -0.00007 -0.00027 0.00009 -0.00022 1.79482 A47 1.87877 0.00001 -0.00032 -0.00014 -0.00046 1.87831 A48 1.96211 0.00004 0.00010 0.00023 0.00035 1.96246 A49 1.92608 0.00002 -0.00021 0.00038 0.00018 1.92626 A50 1.94946 0.00001 0.00041 -0.00035 0.00008 1.94954 A51 1.94586 -0.00002 0.00023 -0.00018 0.00004 1.94589 A52 1.75979 0.00004 -0.00035 0.00028 -0.00009 1.75970 A53 1.89799 0.00007 -0.00006 0.00026 0.00021 1.89820 A54 1.92623 -0.00003 0.00030 -0.00029 0.00002 1.92626 A55 2.01414 -0.00010 0.00007 -0.00001 0.00007 2.01421 A56 1.88579 0.00001 0.00054 -0.00026 0.00028 1.88608 A57 1.96847 0.00001 -0.00046 0.00002 -0.00044 1.96803 A58 1.99835 -0.00009 -0.00015 -0.00020 -0.00034 1.99801 A59 1.81967 -0.00003 0.00030 -0.00005 0.00023 1.81990 A60 1.91576 0.00000 -0.00047 0.00032 -0.00015 1.91561 A61 1.88483 0.00004 -0.00028 -0.00002 -0.00029 1.88454 A62 1.92419 0.00004 0.00064 0.00000 0.00064 1.92483 A63 1.91725 0.00003 -0.00007 -0.00007 -0.00013 1.91712 A64 1.90094 -0.00005 -0.00021 -0.00025 -0.00047 1.90048 A65 1.92536 -0.00003 0.00018 -0.00004 0.00015 1.92551 A66 1.90145 0.00001 -0.00046 -0.00056 -0.00102 1.90043 A67 2.01724 0.00008 0.00134 0.00125 0.00259 2.01984 A68 1.84972 -0.00001 -0.00097 -0.00065 -0.00163 1.84809 A69 1.86472 0.00000 -0.00001 0.00014 0.00013 1.86485 A70 1.93671 0.00004 0.00036 0.00042 0.00078 1.93749 A71 2.17989 -0.00001 -0.00033 -0.00024 -0.00057 2.17933 A72 2.16657 -0.00003 -0.00004 -0.00019 -0.00023 2.16634 A73 2.07910 -0.00001 -0.00028 -0.00022 -0.00064 2.07846 A74 2.10604 -0.00000 -0.00019 -0.00023 -0.00055 2.10549 A75 2.09327 0.00000 -0.00036 -0.00022 -0.00072 2.09255 A76 1.92338 0.00004 -0.00010 0.00024 0.00014 1.92352 A77 1.92771 0.00003 0.00005 0.00003 0.00008 1.92779 A78 1.85115 -0.00002 -0.00037 -0.00017 -0.00053 1.85061 A79 2.07492 -0.00001 0.00011 -0.00006 0.00005 2.07496 A80 1.95211 -0.00008 0.00015 -0.00013 0.00002 1.95213 A81 1.81860 0.00000 0.00003 0.00000 0.00003 1.81863 A82 1.84294 0.00002 -0.00011 -0.00004 -0.00018 1.84276 A83 2.22539 0.00008 -0.00006 -0.00015 -0.00026 2.22513 A84 2.20404 -0.00009 -0.00080 -0.00013 -0.00098 2.20306 A85 1.84770 -0.00014 0.00013 0.00007 0.00021 1.84791 A86 1.85207 -0.00011 -0.00007 -0.00043 -0.00050 1.85157 A87 1.87539 -0.00006 -0.00005 -0.00030 -0.00035 1.87503 A88 1.90297 0.00006 0.00046 0.00037 0.00076 1.90373 A89 1.80080 0.00002 -0.00069 0.00033 -0.00035 1.80045 A90 1.76220 -0.00001 -0.00025 0.00026 0.00001 1.76221 A91 1.81302 -0.00003 -0.00048 0.00008 -0.00040 1.81262 D1 2.97892 -0.00002 0.00101 0.00065 0.00166 2.98058 D2 1.10730 0.00001 0.00179 0.00039 0.00218 1.10949 D3 0.86530 -0.00001 0.00083 0.00074 0.00157 0.86687 D4 -1.00632 0.00003 0.00160 0.00049 0.00209 -1.00422 D5 -1.25271 -0.00002 0.00114 0.00070 0.00184 -1.25087 D6 -3.12433 0.00002 0.00191 0.00045 0.00236 -3.12197 D7 -0.00428 0.00003 -0.00022 -0.00069 -0.00092 -0.00520 D8 3.13712 -0.00005 -0.00057 0.00042 -0.00015 3.13697 D9 0.00116 -0.00003 0.00008 0.00060 0.00069 0.00185 D10 -3.14024 0.00005 0.00043 -0.00051 -0.00008 -3.14032 D11 0.02369 -0.00006 0.00053 -0.00104 -0.00050 0.02319 D12 -3.13429 0.00000 -0.00027 -0.00030 -0.00057 -3.13486 D13 -0.03266 0.00006 -0.00118 0.00084 -0.00034 -0.03300 D14 -3.02338 0.00002 0.00614 0.00311 0.00926 -3.01411 D15 3.12447 0.00001 -0.00041 0.00014 -0.00028 3.12419 D16 0.13375 -0.00004 0.00690 0.00241 0.00932 0.14307 D17 2.91590 0.00002 -0.00095 0.00270 0.00175 2.91765 D18 -1.24361 -0.00000 -0.00108 0.00228 0.00120 -1.24241 D19 0.89548 0.00000 -0.00083 0.00240 0.00157 0.89705 D20 0.82903 0.00002 -0.00090 0.00308 0.00218 0.83121 D21 2.95270 -0.00000 -0.00103 0.00266 0.00163 2.95433 D22 -1.19140 0.00000 -0.00077 0.00278 0.00200 -1.18939 D23 -1.25292 0.00001 -0.00117 0.00270 0.00153 -1.25139 D24 0.87075 -0.00002 -0.00130 0.00228 0.00098 0.87173 D25 3.00984 -0.00001 -0.00105 0.00240 0.00135 3.01119 D26 3.02947 0.00001 -0.00131 -0.00158 -0.00289 3.02659 D27 -1.02236 0.00005 0.00040 -0.00018 0.00022 -1.02215 D28 1.01934 0.00004 0.00021 -0.00036 -0.00015 1.01919 D29 -1.14680 -0.00006 -0.00129 -0.00253 -0.00382 -1.15062 D30 1.08455 -0.00002 0.00041 -0.00113 -0.00072 1.08383 D31 3.12626 -0.00003 0.00023 -0.00131 -0.00108 3.12517 D32 0.88217 -0.00003 -0.00146 -0.00200 -0.00346 0.87871 D33 3.11352 0.00001 0.00024 -0.00060 -0.00036 3.11316 D34 -1.12796 0.00000 0.00006 -0.00079 -0.00073 -1.12869 D35 1.17938 -0.00003 0.00112 -0.00161 -0.00050 1.17889 D36 3.01228 -0.00004 0.00048 -0.00120 -0.00072 3.01155 D37 -0.99138 -0.00001 0.00121 -0.00131 -0.00011 -0.99149 D38 0.84151 -0.00002 0.00057 -0.00090 -0.00033 0.84118 D39 -3.03548 0.00001 0.00057 -0.00105 -0.00048 -3.03596 D40 -1.20259 0.00000 -0.00007 -0.00064 -0.00071 -1.20329 D41 2.83442 0.00002 -0.00275 0.00150 -0.00126 2.83315 D42 0.76226 0.00005 -0.00244 0.00154 -0.00088 0.76138 D43 -1.32946 -0.00003 -0.00187 0.00125 -0.00062 -1.33008 D44 -1.33291 0.00004 -0.00267 0.00154 -0.00115 -1.33406 D45 2.87812 0.00007 -0.00237 0.00158 -0.00077 2.87735 D46 0.78640 -0.00001 -0.00179 0.00129 -0.00050 0.78589 D47 0.81611 0.00001 -0.00241 0.00121 -0.00122 0.81489 D48 -1.25605 0.00003 -0.00211 0.00125 -0.00084 -1.25688 D49 2.93542 -0.00004 -0.00153 0.00096 -0.00057 2.93485 D50 2.84164 -0.00002 -0.00126 0.00134 0.00008 2.84172 D51 0.97966 -0.00003 -0.00031 0.00088 0.00057 0.98022 D52 0.69210 0.00003 -0.00179 0.00171 -0.00008 0.69202 D53 -1.16987 0.00002 -0.00085 0.00125 0.00040 -1.16947 D54 -1.34321 0.00001 -0.00142 0.00155 0.00014 -1.34307 D55 3.07800 -0.00000 -0.00047 0.00109 0.00062 3.07862 D56 -3.13500 0.00001 0.00094 0.00126 0.00220 -3.13280 D57 0.00389 0.00000 0.00073 0.00075 0.00148 0.00537 D58 0.01659 0.00002 0.00057 0.00153 0.00210 0.01869 D59 -3.12771 0.00001 0.00036 0.00103 0.00138 -3.12632 D60 -0.00757 -0.00001 -0.00094 -0.00088 -0.00182 -0.00939 D61 3.13597 0.00001 -0.00133 -0.00015 -0.00148 3.13449 D62 3.12613 -0.00001 -0.00065 -0.00109 -0.00174 3.12439 D63 -0.01352 0.00001 -0.00103 -0.00037 -0.00140 -0.01492 D64 3.12625 0.00002 0.00069 0.00059 0.00128 3.12753 D65 -0.00570 0.00003 0.00033 0.00085 0.00118 -0.00452 D66 -3.09220 0.00000 0.00632 0.00297 0.00928 -3.08292 D67 -0.05563 -0.00003 -0.00541 -0.00446 -0.00986 -0.06549 D68 0.05210 0.00001 0.00653 0.00348 0.01000 0.06210 D69 3.08867 -0.00002 -0.00520 -0.00395 -0.00914 3.07953 D70 0.00134 -0.00001 -0.00022 -0.00007 -0.00029 0.00105 D71 3.14033 -0.00002 -0.00042 -0.00055 -0.00098 3.13936 D72 0.00505 0.00002 0.00053 0.00023 0.00076 0.00582 D73 -3.13894 -0.00001 0.00101 -0.00067 0.00035 -3.13860 D74 0.02606 -0.00004 0.00127 -0.00025 0.00102 0.02708 D75 3.01919 0.00002 -0.00587 -0.00248 -0.00834 3.01085 D76 -3.11352 -0.00002 0.00087 0.00050 0.00136 -3.11216 D77 -0.12039 0.00005 -0.00627 -0.00173 -0.00800 -0.12838 D78 -1.80384 -0.00002 0.00611 -0.00088 0.00524 -1.79861 D79 2.44518 -0.00002 0.00661 -0.00129 0.00533 2.45051 D80 0.29550 -0.00003 0.00649 -0.00111 0.00537 0.30088 D81 0.27544 -0.00002 0.00605 -0.00063 0.00542 0.28087 D82 -1.75872 -0.00002 0.00655 -0.00104 0.00552 -1.75320 D83 2.37479 -0.00003 0.00643 -0.00087 0.00556 2.38035 D84 2.33959 -0.00001 0.00592 -0.00079 0.00513 2.34472 D85 0.30543 0.00000 0.00642 -0.00120 0.00522 0.31065 D86 -1.84425 -0.00001 0.00630 -0.00102 0.00527 -1.83898 D87 2.30393 -0.00005 -0.00687 -0.00008 -0.00695 2.29697 D88 0.16892 0.00001 -0.00639 0.00016 -0.00625 0.16267 D89 -1.87966 0.00003 -0.00726 0.00035 -0.00691 -1.88657 D90 -0.57144 -0.00001 -0.00350 0.00072 -0.00277 -0.57422 D91 -2.69628 0.00005 -0.00337 0.00048 -0.00289 -2.69918 D92 1.41903 0.00001 -0.00295 0.00046 -0.00249 1.41653 D93 1.42867 -0.00002 -0.00410 0.00076 -0.00334 1.42533 D94 -0.69617 0.00004 -0.00397 0.00052 -0.00346 -0.69963 D95 -2.86405 -0.00001 -0.00355 0.00050 -0.00306 -2.86710 D96 -2.67948 -0.00003 -0.00366 0.00056 -0.00310 -2.68257 D97 1.47887 0.00003 -0.00354 0.00032 -0.00322 1.47565 D98 -0.68901 -0.00001 -0.00312 0.00030 -0.00282 -0.69182 D99 2.61099 -0.00005 0.00414 0.00019 0.00431 2.61530 D100 0.66450 0.00001 0.00473 -0.00003 0.00472 0.66922 D101 -1.51260 -0.00000 0.00419 0.00027 0.00446 -1.50814 D102 2.74722 -0.00001 -0.00041 -0.00095 -0.00136 2.74586 D103 0.69160 0.00001 -0.00019 -0.00079 -0.00098 0.69062 D104 -1.36126 -0.00002 -0.00005 -0.00083 -0.00088 -1.36215 D105 -1.49496 0.00006 -0.00068 -0.00047 -0.00115 -1.49611 D106 2.73260 0.00007 -0.00045 -0.00030 -0.00077 2.73184 D107 0.67974 0.00005 -0.00031 -0.00035 -0.00067 0.67907 D108 0.72642 0.00001 -0.00079 -0.00066 -0.00145 0.72497 D109 -1.32920 0.00002 -0.00057 -0.00050 -0.00107 -1.33027 D110 2.90112 -0.00000 -0.00043 -0.00055 -0.00097 2.90015 D111 3.09866 0.00004 -0.00148 0.00206 0.00057 3.09923 D112 1.13720 0.00000 -0.00104 0.00155 0.00051 1.13772 D113 -1.04190 0.00006 -0.00145 0.00190 0.00045 -1.04145 D114 -2.56805 0.00004 -0.00365 -0.00224 -0.00588 -2.57393 D115 0.75411 -0.00003 0.00505 0.00047 0.00552 0.75963 D116 -0.54990 -0.00002 -0.00355 -0.00243 -0.00598 -0.55587 D117 2.77227 -0.00009 0.00515 0.00028 0.00542 2.77769 D118 1.54491 0.00007 -0.00342 -0.00252 -0.00594 1.53897 D119 -1.41611 0.00000 0.00528 0.00019 0.00546 -1.41065 D120 -0.54582 -0.00003 0.00416 0.00033 0.00450 -0.54133 D121 -2.67801 0.00007 0.00431 0.00060 0.00491 -2.67310 D122 1.50601 -0.00002 0.00374 0.00064 0.00439 1.51040 D123 2.94758 -0.00006 -0.01282 -0.01190 -0.02472 2.92286 D124 -0.19954 -0.00008 -0.01331 -0.01355 -0.02686 -0.22640 D125 0.76916 -0.00003 -0.01390 -0.01258 -0.02648 0.74267 D126 -2.37796 -0.00006 -0.01439 -0.01423 -0.02862 -2.40658 D127 -1.29228 -0.00007 -0.01398 -0.01303 -0.02701 -1.31929 D128 1.84378 -0.00010 -0.01447 -0.01468 -0.02915 1.81464 D129 2.90233 -0.00002 -0.00032 -0.00214 -0.00245 2.89987 D130 -1.34121 0.00000 -0.00080 -0.00218 -0.00298 -1.34419 D131 -1.21512 -0.00005 0.00058 -0.00154 -0.00096 -1.21608 D132 0.82453 -0.00003 0.00010 -0.00159 -0.00148 0.82305 D133 0.83796 -0.00002 0.00014 -0.00153 -0.00138 0.83658 D134 2.87761 0.00000 -0.00034 -0.00157 -0.00191 2.87571 D135 3.12371 -0.00005 -0.00094 -0.00231 -0.00325 3.12046 D136 -0.01241 -0.00003 -0.00045 -0.00068 -0.00113 -0.01353 Item Value Threshold Converged? Maximum Force 0.000189 0.002500 YES RMS Force 0.000044 0.001667 YES Maximum Displacement 0.044340 0.010000 NO RMS Displacement 0.007150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.473470 0.000000 3 C 6.387026 4.370201 0.000000 4 C 3.337814 10.061190 6.085528 0.000000 5 C 2.870648 9.015776 5.392048 1.529706 0.000000 6 C 2.834560 7.284967 4.869761 4.287147 2.904193 7 C 8.076226 2.672881 2.123892 8.174463 7.417596 8 C 9.336061 2.310175 3.523661 9.562929 8.819317 9 C 7.589635 2.226332 2.210681 7.876947 6.899521 10 C 4.205413 6.499663 4.239824 4.711017 3.234892 11 C 5.397740 5.868256 4.778551 6.246761 4.753974 12 C 6.068254 4.337809 3.801542 6.871928 5.500593 13 C 5.932713 4.397352 2.548999 6.045626 4.828627 14 C 4.795813 10.845350 6.814169 1.542129 2.509529 15 C 5.630168 12.079758 7.888858 2.505796 3.856905 16 N 10.099167 3.532020 4.290240 10.202258 9.621929 17 N 5.595788 10.090705 6.081475 2.466055 2.908591 18 N 9.955422 1.333101 4.439043 10.410995 9.518441 19 N 8.343798 1.343165 3.529718 8.888750 7.775568 20 N 7.400266 4.035085 1.307378 7.159632 6.595431 21 N 6.441312 3.571769 1.390973 6.523794 5.535035 22 O 6.405219 6.384678 5.496950 6.772093 5.281087 23 O 7.416109 3.921496 4.643036 8.155567 6.763133 24 O 6.918729 12.763151 8.573190 3.693865 4.883866 25 O 5.435756 12.526270 8.305934 2.781731 4.280641 26 O 4.627887 5.669512 2.832746 4.655903 3.415920 27 S 1.824610 8.033124 4.710249 2.785595 1.839405 28 H 1.092517 9.220602 6.497172 4.362411 3.819915 29 H 1.092435 10.073952 7.117080 3.545188 2.967460 30 H 1.091604 10.119799 6.741997 3.056749 3.122097 31 H 10.205708 1.086876 5.403455 10.937765 9.817704 32 H 5.761059 5.430914 1.080273 5.096401 4.538769 33 H 3.591316 9.694403 5.547282 1.097494 2.171574 34 H 3.016903 10.838569 6.946354 1.092623 2.189933 35 H 2.991477 9.571419 6.237955 2.199576 1.095133 36 H 3.802298 8.399115 4.750134 2.158740 1.094346 37 H 2.808254 8.197995 5.944049 4.498541 3.125050 38 H 3.088679 6.814038 4.816175 5.081686 3.825336 39 H 4.484535 7.301336 4.863827 4.419246 2.927680 40 H 5.312935 6.366144 5.599981 6.693133 5.193289 41 H 5.767047 4.196127 3.801642 7.001682 5.696632 42 H 6.679177 4.684047 3.062088 6.370952 5.169019 43 H 4.978905 11.319803 7.487577 2.164283 2.719705 44 H 11.033050 3.830051 5.276284 11.208996 10.612812 45 H 9.888724 4.355368 4.113966 9.791012 9.350378 46 H 6.480689 10.724035 6.828667 3.347184 3.744874 47 H 5.943390 9.955072 5.785860 2.814977 3.449448 48 H 7.231938 5.884861 5.675852 7.660645 6.183894 49 H 7.927260 2.940445 4.364099 8.624657 7.310173 50 H 7.489324 13.567091 9.315295 4.381653 5.688429 6 7 8 9 10 6 C 0.000000 7 C 6.377717 0.000000 8 C 7.644574 1.414692 0.000000 9 C 5.519229 1.395056 2.384056 0.000000 10 C 1.530184 5.721799 7.010940 4.718221 0.000000 11 C 2.563816 5.759279 6.876161 4.517673 1.543020 12 C 3.372038 4.373996 5.397837 3.068759 2.410877 13 C 3.496797 3.620390 4.868148 2.529445 2.336741 14 C 5.409081 8.937495 10.334976 8.645398 5.512836 15 C 6.739929 9.999943 11.364945 9.857962 6.975706 16 N 8.668523 2.420944 1.344740 3.642920 8.121660 17 N 5.552227 8.173352 9.554316 7.907986 5.268653 18 N 8.018637 2.377721 1.349618 2.676245 7.319412 19 N 6.035009 2.444278 2.819246 1.344673 5.175862 20 N 6.043087 1.383562 2.562574 2.293697 5.489851 21 N 4.394620 2.207950 3.529803 1.384735 3.551690 22 O 3.644978 6.452904 7.537819 5.169287 2.382020 23 O 4.664206 4.721631 5.489166 3.326664 3.609088 24 O 7.784396 10.665751 12.014941 10.551618 7.826698 25 O 7.020316 10.383697 11.722776 10.309510 7.484827 26 O 2.402904 4.478902 5.834713 3.646514 1.437153 27 S 1.849701 6.526592 7.858069 6.019763 2.793583 28 H 2.995495 7.974206 9.144838 7.488552 4.482928 29 H 2.987486 8.831307 10.113169 8.220822 4.319632 30 H 3.800749 8.497948 9.756681 8.165732 5.061943 31 H 7.906846 3.759532 3.273373 3.213435 7.105999 32 H 4.537094 3.178561 4.555635 3.236971 4.006101 33 H 4.577760 7.615711 8.970625 7.491637 4.983762 34 H 4.636405 8.991001 10.360454 8.687954 5.333707 35 H 2.948582 8.197774 9.591451 7.539703 3.334891 36 H 3.093553 6.797348 8.211087 6.262761 2.889045 37 H 1.094390 7.439991 8.690940 6.522854 2.186203 38 H 1.094533 6.056330 7.222544 5.213925 2.184634 39 H 2.169170 6.476384 7.795902 5.494326 1.095023 40 H 2.617259 6.461928 7.501636 5.219555 2.211381 41 H 3.305915 4.204652 5.155649 3.021605 2.827275 42 H 4.206799 4.057008 5.241219 2.993542 2.812618 43 H 5.488963 9.593337 11.004422 9.164273 5.580424 44 H 9.566688 3.323839 2.036592 4.420410 9.010551 45 H 8.675823 2.642177 2.051367 4.011451 8.184851 46 H 6.334993 8.875777 10.239506 8.583228 5.929796 47 H 5.990584 7.852040 9.195900 7.758849 5.710551 48 H 4.418643 6.321774 7.274254 4.974892 3.165496 49 H 5.285933 4.033473 4.638744 2.668010 4.283237 50 H 8.587137 11.391938 12.720114 11.348704 8.712410 11 12 13 14 15 11 C 0.000000 12 C 1.541070 0.000000 13 C 2.379246 1.546281 0.000000 14 C 7.003169 7.685090 6.730939 0.000000 15 C 8.488206 9.114256 8.114238 1.537931 0.000000 16 N 8.116475 6.669869 6.034847 10.957966 11.857425 17 N 6.681544 7.207891 6.071103 1.461921 2.540562 18 N 6.895408 5.358757 5.159303 11.197922 12.323560 19 N 4.560863 3.032941 3.085723 9.659415 10.947584 20 N 5.895586 4.734133 3.651542 7.889551 8.844387 21 N 3.696328 2.521106 1.451082 7.275407 8.516694 22 O 1.406774 2.421345 2.975308 7.252510 8.784412 23 O 2.386428 1.392735 2.485673 8.859183 10.318523 24 O 9.294352 9.909576 8.819875 2.380329 1.347223 25 O 9.019076 9.615585 8.679158 2.440623 1.209927 26 O 2.401803 2.352149 1.431776 5.438986 6.824222 27 S 4.184450 4.686958 4.266473 4.154958 5.287178 28 H 5.460973 6.002981 6.061620 5.849732 6.667225 29 H 5.440579 6.355361 6.334449 4.819434 5.700412 30 H 6.352009 6.937006 6.632237 4.530983 5.092853 31 H 6.271672 4.794955 5.112843 11.721996 13.001201 32 H 4.871041 4.204631 2.839180 5.788594 6.822066 33 H 6.518787 6.907562 5.955223 2.159015 2.770469 34 H 6.834397 7.545666 6.866490 2.160158 2.645985 35 H 4.721083 5.734173 5.285062 2.878891 4.225463 36 H 4.384915 5.017965 4.144637 2.669699 4.137058 37 H 2.970601 4.097563 4.402349 5.550333 6.866467 38 H 2.740399 3.200803 3.592081 6.320842 7.578496 39 H 2.154354 3.239100 2.987543 4.963784 6.482418 40 H 1.101031 2.200440 3.339166 7.563005 9.018734 41 H 2.184197 1.101802 2.159056 7.994219 9.353582 42 H 2.752873 2.177452 1.097047 6.819487 8.233262 43 H 6.994938 7.868236 7.052115 1.099299 2.121163 44 H 8.905138 7.418826 6.889328 11.965338 12.862906 45 H 8.366287 6.999903 6.190445 10.513460 11.313603 46 H 7.258711 7.841916 6.704768 2.049602 2.840490 47 H 7.127870 7.458307 6.196958 2.054024 2.685481 48 H 1.919805 2.393029 3.146078 8.138717 9.667530 49 H 3.242290 1.922762 2.679754 9.350122 10.764973 50 H 10.199225 10.794019 9.696711 3.226114 1.886310 16 17 18 19 20 16 N 0.000000 17 N 10.173173 0.000000 18 N 2.318275 10.418548 0.000000 19 N 4.162941 8.933532 2.407846 0.000000 20 N 3.078906 7.136415 3.720568 3.589275 0.000000 21 N 4.628584 6.568426 4.039678 2.458874 2.260111 22 O 8.804389 6.781316 7.480198 5.093816 6.623931 23 O 6.826441 8.271772 5.137356 2.747307 5.384224 24 O 12.475266 2.815664 12.987493 11.644205 9.496150 25 O 12.154469 3.586574 12.717705 11.426873 9.196600 26 O 6.871030 4.957147 6.313550 4.390166 4.111016 27 S 8.667946 4.501651 8.512245 6.859280 5.822528 28 H 9.905162 6.575844 9.697880 8.160954 7.414535 29 H 10.950392 5.716393 10.659503 8.885327 8.210430 30 H 10.404776 5.481264 10.489009 9.031711 7.681478 31 H 4.373094 10.975088 2.055583 2.063443 5.120876 32 H 5.203452 5.077074 5.515656 4.515550 2.125232 33 H 9.498676 2.717551 9.913931 8.602941 6.501448 34 H 10.986803 3.400315 11.196600 9.669869 7.991622 35 H 10.473618 3.433729 10.188345 8.285200 7.483948 36 H 9.036737 2.472128 8.905326 7.152482 5.989522 37 H 9.739836 5.870243 9.002171 6.935993 7.131551 38 H 8.241957 6.467901 7.532415 5.647982 5.853633 39 H 8.890699 4.677541 8.128771 5.962301 6.157452 40 H 8.745609 7.419186 7.432756 5.131601 6.661496 41 H 6.381617 7.648644 5.130099 3.016446 4.599107 42 H 6.401220 5.982259 5.476720 3.416278 4.108510 43 H 11.715546 2.068148 11.780242 10.079327 8.637048 44 H 1.009625 11.167333 2.503231 4.711468 4.083608 45 H 1.008668 9.734386 3.239035 4.781107 2.813977 46 H 10.863856 1.017706 11.076104 9.564577 7.871434 47 H 9.697589 1.019741 10.154833 8.877150 6.714663 48 H 8.580150 7.584118 7.059172 4.667493 6.685694 49 H 5.983349 8.696400 4.182860 1.834134 4.889009 50 H 13.112690 3.749731 13.737358 12.475194 10.177625 21 22 23 24 25 21 N 0.000000 22 O 4.396294 0.000000 23 O 3.257930 2.638244 0.000000 24 O 9.225960 9.428702 11.031630 0.000000 25 O 8.993885 9.465485 10.888780 2.260021 0.000000 26 O 2.331960 3.177098 3.597818 7.623501 7.340746 27 S 4.776842 5.154101 6.062090 6.440630 5.412486 28 H 6.474726 6.614341 7.324845 7.965924 6.413851 29 H 7.041698 6.302322 7.638898 6.943025 5.575540 30 H 7.002271 7.330700 8.310314 6.427681 4.702930 31 H 4.490199 6.694467 4.105652 13.686483 13.464926 32 H 2.153727 5.566159 5.213507 7.509674 7.243538 33 H 6.188342 7.154596 8.215260 3.923525 2.872801 34 H 7.357256 7.429907 8.860436 3.956991 2.517704 35 H 6.193187 5.113519 6.926533 5.195584 4.674152 36 H 4.878908 4.752239 6.201602 4.949088 4.776749 37 H 5.421760 3.841896 5.258300 7.915686 7.130440 38 H 4.274079 4.050556 4.484085 8.674079 7.754609 39 H 4.275201 2.360689 4.240624 7.226668 7.116541 40 H 4.518903 2.079953 2.875834 9.906771 9.458457 41 H 2.639383 3.355102 2.083508 10.253542 9.726262 42 H 2.100699 2.800308 2.636387 8.791104 8.929095 43 H 7.780834 7.112736 8.988957 2.725610 3.002309 44 H 5.519301 9.565296 7.444790 13.469861 13.156008 45 H 4.747997 9.077321 7.314770 11.904730 11.577232 46 H 7.266541 7.178993 8.811394 2.650200 4.018231 47 H 6.470960 7.314908 8.532043 2.888521 3.602873 48 H 4.446053 0.977028 2.067594 10.283048 10.359510 49 H 2.992498 3.574100 0.994744 11.468190 11.313696 50 H 10.038530 10.375994 11.941307 0.977010 2.319696 26 27 28 29 30 26 O 0.000000 27 S 2.901825 0.000000 28 H 4.899778 2.391847 0.000000 29 H 5.024200 2.436712 1.797782 0.000000 30 H 5.290728 2.393796 1.780530 1.798026 0.000000 31 H 6.431985 8.822290 9.907424 10.748545 10.914121 32 H 2.596635 4.052210 6.017034 6.488910 6.014985 33 H 4.629283 2.875302 4.478760 4.088009 3.168350 34 H 5.445094 3.110437 4.064741 3.114601 2.516354 35 H 3.922747 2.415396 3.955214 2.679187 3.399686 36 H 2.822310 2.372758 4.643810 3.955002 4.108565 37 H 3.354829 2.428461 3.022091 2.557003 3.849073 38 H 2.776080 2.366687 2.853475 3.425506 4.062921 39 H 2.078418 3.135448 4.972101 4.407593 5.276367 40 H 3.264889 4.433165 5.224552 5.264028 6.348297 41 H 2.711432 4.547041 5.521260 6.166137 6.629114 42 H 2.078421 4.966239 6.924327 6.984227 7.358595 43 H 5.763268 4.499310 6.061716 4.756974 4.838274 44 H 7.796987 9.629644 10.795773 11.883667 11.352389 45 H 6.860311 8.463221 9.752004 10.780418 10.095199 46 H 5.684227 5.427219 7.485078 6.496906 6.382293 47 H 5.156022 4.782016 6.865624 6.228637 5.724673 48 H 3.728812 5.953461 7.358153 7.179322 8.167762 49 H 3.975608 6.519346 7.786529 8.260541 8.765648 50 H 8.487563 7.153125 8.517380 7.535051 6.888072 31 32 33 34 35 31 H 0.000000 32 H 6.448044 0.000000 33 H 10.628996 4.521924 0.000000 34 H 11.697118 5.987263 1.761198 0.000000 35 H 10.296387 5.461372 3.095040 2.515880 0.000000 36 H 9.210725 3.899383 2.554874 3.080133 1.790619 37 H 8.745917 5.580428 5.002543 4.671284 2.780325 38 H 7.401108 4.664149 5.215906 5.362645 3.966680 39 H 7.896226 4.487326 4.872933 5.083536 2.824609 40 H 6.666369 5.709656 7.022191 7.132244 5.024927 41 H 4.675959 4.267093 6.950247 7.581944 5.991480 42 H 5.333406 3.293635 6.348766 7.271051 5.561054 43 H 12.137124 6.513508 3.062667 2.510975 2.649907 44 H 4.478563 6.206302 10.504903 11.987474 11.450013 45 H 5.272467 4.884734 9.015961 10.573916 10.265595 46 H 11.582137 5.862160 3.689700 4.173393 4.075540 47 H 10.893748 4.747197 2.657765 3.760254 4.176239 48 H 6.070179 5.914322 7.978512 8.345763 6.070928 49 H 3.128159 5.106767 8.566661 9.363402 7.591566 50 H 14.511500 8.241340 4.516210 4.484100 6.007727 36 37 38 39 40 36 H 0.000000 37 H 3.504402 0.000000 38 H 4.032026 1.788795 0.000000 39 H 2.467033 2.444674 3.080333 0.000000 40 H 5.032061 2.747359 2.563945 2.828480 0.000000 41 H 5.373793 4.093785 2.788749 3.838932 2.433618 42 H 4.323879 4.993107 4.484864 3.104902 3.822378 43 H 2.949272 5.429184 6.482570 4.879590 7.487323 44 H 10.025270 10.626215 9.096754 9.793439 9.498162 45 H 8.779446 9.765165 8.309619 8.910699 9.038463 46 H 3.267318 6.575586 7.298738 5.211922 8.022732 47 H 2.988807 6.447496 6.805451 5.264397 7.911915 48 H 5.607916 4.678675 4.656510 3.284832 2.475464 49 H 6.713042 5.993311 5.003212 4.981613 3.740004 50 H 5.832220 8.709401 9.440596 8.147940 10.787739 41 42 43 44 45 41 H 0.000000 42 H 3.060310 0.000000 43 H 8.245663 7.078001 0.000000 44 H 7.115432 7.223372 12.718304 0.000000 45 H 6.722546 6.563256 11.333394 1.746960 0.000000 46 H 8.378376 6.472420 2.284391 11.843654 10.431071 47 H 7.839268 6.141416 2.919922 10.688109 9.179881 48 H 3.368046 2.877112 8.034789 9.269300 8.949434 49 H 2.313559 2.867156 9.576254 6.543779 6.545176 50 H 11.093181 9.701548 3.570615 14.102428 12.494649 46 47 48 49 50 46 H 0.000000 47 H 1.627523 0.000000 48 H 7.963324 8.060548 0.000000 49 H 9.261082 8.849940 2.996916 0.000000 50 H 3.601722 3.697200 11.234617 12.358927 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.019917 1.467724 2.952585 2 6 0 -5.778264 -0.189654 -0.144468 3 6 0 -1.667512 -1.669611 -0.043952 4 6 0 4.261194 -0.401569 0.481558 5 6 0 3.191002 0.655749 0.204487 6 6 0 0.960583 2.247031 1.167494 7 6 0 -3.765341 -1.918961 0.174807 8 6 0 -5.102662 -2.339177 0.365455 9 6 0 -3.586540 -0.579680 -0.172381 10 6 0 0.313679 2.075238 -0.208538 11 6 0 -0.878887 3.026813 -0.439194 12 6 0 -2.096732 2.102129 -0.247594 13 6 0 -1.533958 0.765754 -0.784599 14 6 0 5.033803 -0.706985 -0.817657 15 6 0 6.208695 -1.643654 -0.489770 16 7 0 -5.424665 -3.597994 0.711892 17 7 0 4.117242 -1.177700 -1.854748 18 7 0 -6.094045 -1.439140 0.196454 19 7 0 -4.558067 0.332913 -0.349737 20 7 0 -2.554175 -2.583114 0.253671 21 7 0 -2.216673 -0.415747 -0.291047 22 8 0 -0.811857 3.478800 -1.769693 23 8 0 -3.173253 2.626082 -0.959131 24 8 0 6.746693 -2.155424 -1.613896 25 8 0 6.608505 -1.887276 0.625902 26 8 0 -0.186253 0.731118 -0.302444 27 16 0 2.002212 0.781696 1.602458 28 1 0 2.345944 1.727858 3.772149 29 1 0 3.573134 2.346425 2.613098 30 1 0 3.702890 0.683395 3.284210 31 1 0 -6.613781 0.493637 -0.272239 32 1 0 -0.599275 -1.823651 -0.090126 33 1 0 3.798393 -1.330020 0.839731 34 1 0 4.969856 -0.080072 1.248541 35 1 0 3.613063 1.650432 0.026200 36 1 0 2.587828 0.350564 -0.656115 37 1 0 1.588295 3.142435 1.211295 38 1 0 0.210337 2.285030 1.963542 39 1 0 1.050384 2.249085 -0.999815 40 1 0 -0.889805 3.867085 0.272209 41 1 0 -2.316157 1.974216 0.824534 42 1 0 -1.536842 0.776282 -1.881592 43 1 0 5.485570 0.223422 -1.190091 44 1 0 -6.398817 -3.853272 0.784028 45 1 0 -4.711810 -4.306908 0.793680 46 1 0 4.575683 -1.160739 -2.763191 47 1 0 3.859119 -2.149978 -1.687658 48 1 0 -1.735457 3.641964 -2.043415 49 1 0 -3.921503 1.981272 -0.841410 50 1 0 7.495715 -2.723406 -1.347605 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2683365 0.0770441 0.0673556 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2734.5899889591 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02394701 A.U. after 10 cycles Convg = 0.7253D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192022 RMS 0.000044581 Step number 26 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 7.81D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00165 0.00241 0.00267 0.00310 Eigenvalues --- 0.00349 0.00403 0.00582 0.00594 0.00715 Eigenvalues --- 0.00867 0.01320 0.01777 0.01940 0.02108 Eigenvalues --- 0.02222 0.02259 0.02344 0.02370 0.02426 Eigenvalues --- 0.02742 0.02817 0.02902 0.03272 0.03414 Eigenvalues --- 0.03778 0.03890 0.04018 0.04022 0.04232 Eigenvalues --- 0.04238 0.04350 0.04406 0.04432 0.04739 Eigenvalues --- 0.04859 0.05033 0.05103 0.05212 0.05267 Eigenvalues --- 0.05500 0.05543 0.05936 0.06138 0.06324 Eigenvalues --- 0.06549 0.06572 0.07228 0.07354 0.07717 Eigenvalues --- 0.07795 0.07933 0.09115 0.09261 0.09779 Eigenvalues --- 0.11630 0.11899 0.12646 0.12873 0.13430 Eigenvalues --- 0.13964 0.14208 0.15422 0.15914 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16035 0.16047 Eigenvalues --- 0.16079 0.16168 0.16662 0.17074 0.17559 Eigenvalues --- 0.17653 0.18041 0.19125 0.20113 0.20744 Eigenvalues --- 0.22166 0.22570 0.23095 0.23651 0.23830 Eigenvalues --- 0.24278 0.24926 0.24998 0.25025 0.25160 Eigenvalues --- 0.25748 0.25852 0.26089 0.26938 0.27469 Eigenvalues --- 0.27869 0.28023 0.28859 0.29526 0.29709 Eigenvalues --- 0.33951 0.34139 0.34317 0.34347 0.34385 Eigenvalues --- 0.34440 0.34499 0.34634 0.34674 0.34719 Eigenvalues --- 0.34835 0.34872 0.34886 0.34980 0.35797 Eigenvalues --- 0.36370 0.36703 0.38693 0.39043 0.39959 Eigenvalues --- 0.41540 0.42378 0.43162 0.43946 0.44017 Eigenvalues --- 0.44091 0.44684 0.47164 0.49993 0.50583 Eigenvalues --- 0.50940 0.51607 0.51966 0.52917 0.53893 Eigenvalues --- 0.55267 0.55812 0.61237 0.63152 0.65060 Eigenvalues --- 0.72175 0.79193 0.85088 0.981681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.48838 -0.17383 -0.57661 0.12792 0.08990 DIIS coeff's: -0.04246 0.08983 0.00107 -0.04980 0.04836 DIIS coeff's: -0.00823 0.00566 0.00131 -0.00152 Cosine: 0.540 > 0.500 Length: 2.145 GDIIS step was calculated using 14 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01004226 RMS(Int)= 0.00007682 Iteration 2 RMS(Cart)= 0.00009236 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001413 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44801 -0.00012 0.00022 -0.00016 0.00006 3.44808 R2 2.06456 0.00003 -0.00004 0.00002 -0.00003 2.06453 R3 2.06440 0.00000 -0.00001 0.00001 -0.00001 2.06440 R4 2.06283 0.00001 -0.00001 -0.00000 -0.00001 2.06282 R5 2.51920 0.00000 -0.00005 -0.00000 -0.00005 2.51914 R6 2.53821 -0.00001 0.00000 0.00004 0.00005 2.53826 R7 2.05390 0.00009 -0.00011 0.00007 -0.00003 2.05387 R8 2.47059 -0.00004 -0.00013 -0.00003 -0.00015 2.47043 R9 2.62856 0.00003 0.00006 0.00009 0.00016 2.62872 R10 2.04142 0.00006 -0.00005 0.00005 0.00000 2.04142 R11 2.89073 -0.00011 0.00002 -0.00024 -0.00022 2.89051 R12 2.91420 0.00007 0.00037 0.00035 0.00071 2.91491 R13 2.07396 -0.00002 -0.00002 0.00006 0.00004 2.07400 R14 2.06476 0.00001 -0.00005 -0.00004 -0.00009 2.06466 R15 3.47597 -0.00019 0.00065 -0.00007 0.00058 3.47655 R16 2.06950 0.00003 -0.00013 0.00007 -0.00006 2.06944 R17 2.06801 0.00000 0.00001 -0.00004 -0.00003 2.06799 R18 2.89163 0.00004 -0.00012 -0.00001 -0.00013 2.89150 R19 3.49543 -0.00012 0.00003 -0.00014 -0.00011 3.49532 R20 2.06810 -0.00003 0.00005 -0.00001 0.00004 2.06813 R21 2.06837 0.00003 0.00005 -0.00003 0.00003 2.06840 R22 2.67338 -0.00002 -0.00008 -0.00003 -0.00011 2.67327 R23 2.63627 0.00002 0.00007 -0.00003 0.00004 2.63632 R24 2.61455 -0.00003 0.00002 0.00005 0.00006 2.61461 R25 2.54119 0.00012 0.00011 0.00014 0.00025 2.54144 R26 2.55041 -0.00001 -0.00002 0.00002 -0.00000 2.55041 R27 2.54106 0.00004 0.00005 0.00002 0.00007 2.54113 R28 2.61677 -0.00005 0.00009 0.00001 0.00011 2.61688 R29 2.91588 0.00011 -0.00026 0.00019 -0.00005 2.91584 R30 2.71583 -0.00016 -0.00017 -0.00026 -0.00042 2.71541 R31 2.06929 0.00005 -0.00012 0.00006 -0.00006 2.06924 R32 2.91220 0.00006 -0.00021 0.00012 -0.00009 2.91211 R33 2.65842 -0.00012 0.00008 -0.00008 -0.00000 2.65841 R34 2.08065 -0.00002 -0.00002 -0.00003 -0.00005 2.08060 R35 2.92205 -0.00013 -0.00035 -0.00011 -0.00049 2.92156 R36 2.63189 -0.00009 0.00033 -0.00012 0.00020 2.63209 R37 2.08210 0.00001 -0.00005 0.00000 -0.00005 2.08206 R38 2.74215 0.00002 0.00003 0.00001 0.00005 2.74219 R39 2.70566 0.00004 0.00018 -0.00007 0.00010 2.70576 R40 2.07312 -0.00000 0.00004 0.00002 0.00006 2.07318 R41 2.90627 0.00000 0.00011 0.00022 0.00033 2.90660 R42 2.76263 -0.00012 -0.00051 -0.00044 -0.00094 2.76169 R43 2.07737 0.00001 0.00012 0.00009 0.00021 2.07759 R44 2.54588 0.00006 -0.00011 0.00004 -0.00007 2.54581 R45 2.28643 0.00008 -0.00008 0.00002 -0.00006 2.28637 R46 1.90791 0.00009 -0.00006 0.00008 0.00002 1.90793 R47 1.90611 0.00009 -0.00006 0.00008 0.00002 1.90612 R48 1.92319 -0.00003 -0.00008 -0.00004 -0.00012 1.92307 R49 1.92703 -0.00003 -0.00011 -0.00005 -0.00016 1.92687 R50 1.84632 -0.00003 -0.00034 0.00002 -0.00033 1.84599 R51 1.87979 0.00013 0.00014 0.00001 0.00015 1.87994 R52 1.84628 0.00002 -0.00020 0.00004 -0.00016 1.84612 A1 1.87604 -0.00002 -0.00004 0.00003 -0.00001 1.87603 A2 1.93364 0.00003 -0.00016 0.00007 -0.00010 1.93354 A3 1.87928 0.00005 0.00005 -0.00003 0.00003 1.87931 A4 1.93265 -0.00002 0.00010 -0.00004 0.00006 1.93271 A5 1.90620 -0.00002 0.00015 -0.00002 0.00014 1.90634 A6 1.93425 -0.00002 -0.00010 -0.00002 -0.00012 1.93413 A7 2.23817 0.00006 0.00005 -0.00003 0.00002 2.23819 A8 2.02329 -0.00001 -0.00002 0.00003 0.00001 2.02331 A9 2.02172 -0.00004 -0.00004 0.00000 -0.00004 2.02168 A10 1.98509 0.00000 0.00010 -0.00004 0.00006 1.98515 A11 2.19043 0.00003 -0.00001 0.00011 0.00009 2.19052 A12 2.10755 -0.00003 -0.00010 -0.00008 -0.00018 2.10737 A13 1.91218 -0.00005 -0.00015 -0.00008 -0.00023 1.91196 A14 1.92711 -0.00003 -0.00036 -0.00034 -0.00070 1.92641 A15 1.95792 0.00004 0.00060 0.00026 0.00086 1.95877 A16 1.89512 0.00004 0.00003 0.00002 0.00005 1.89517 A17 1.90152 -0.00000 -0.00041 -0.00023 -0.00064 1.90087 A18 1.86851 0.00000 0.00028 0.00037 0.00066 1.86916 A19 1.94101 -0.00001 0.00028 0.00013 0.00040 1.94142 A20 1.96888 0.00000 0.00012 -0.00008 0.00003 1.96891 A21 1.91271 0.00005 -0.00048 0.00014 -0.00034 1.91237 A22 1.88664 0.00000 -0.00051 0.00008 -0.00043 1.88621 A23 1.83440 -0.00001 0.00029 -0.00003 0.00026 1.83465 A24 1.91526 -0.00003 0.00032 -0.00023 0.00010 1.91535 A25 1.93970 0.00002 0.00026 -0.00003 0.00023 1.93993 A26 1.95016 -0.00009 -0.00010 -0.00027 -0.00037 1.94979 A27 1.94781 0.00002 -0.00017 0.00011 -0.00005 1.94775 A28 1.89204 0.00004 -0.00005 0.00007 0.00002 1.89206 A29 1.81571 -0.00001 0.00000 0.00009 0.00009 1.81581 A30 1.91308 0.00002 0.00006 0.00006 0.00013 1.91321 A31 2.02624 -0.00001 0.00013 -0.00001 0.00012 2.02635 A32 2.31482 -0.00001 -0.00006 0.00001 -0.00005 2.31477 A33 1.94210 0.00002 -0.00006 0.00000 -0.00006 1.94203 A34 2.14021 -0.00002 0.00007 -0.00001 0.00006 2.14027 A35 2.07080 0.00001 -0.00005 0.00003 -0.00002 2.07077 A36 2.07218 0.00001 -0.00002 -0.00002 -0.00004 2.07214 A37 2.20404 0.00002 -0.00015 0.00001 -0.00014 2.20390 A38 1.83565 -0.00002 0.00005 0.00000 0.00005 1.83571 A39 2.24349 -0.00000 0.00010 -0.00001 0.00009 2.24358 A40 1.97353 0.00000 -0.00075 -0.00018 -0.00097 1.97256 A41 1.88686 -0.00001 0.00059 0.00005 0.00061 1.88747 A42 1.92577 0.00002 0.00009 -0.00008 0.00003 1.92580 A43 1.87355 -0.00000 -0.00021 0.00021 0.00008 1.87364 A44 1.89025 -0.00006 0.00048 -0.00020 0.00027 1.89052 A45 1.91272 0.00004 -0.00022 0.00023 -0.00000 1.91272 A46 1.79482 -0.00007 -0.00020 -0.00005 -0.00016 1.79466 A47 1.87831 0.00005 -0.00016 0.00007 -0.00011 1.87821 A48 1.96246 0.00004 0.00033 0.00002 0.00033 1.96279 A49 1.92626 -0.00003 0.00000 0.00011 0.00010 1.92636 A50 1.94954 0.00002 0.00004 -0.00020 -0.00020 1.94934 A51 1.94589 -0.00002 -0.00003 0.00004 0.00003 1.94592 A52 1.75970 0.00005 0.00000 0.00031 0.00036 1.76005 A53 1.89820 0.00002 0.00002 0.00012 0.00012 1.89831 A54 1.92626 -0.00003 0.00004 -0.00028 -0.00025 1.92601 A55 2.01421 -0.00007 -0.00005 -0.00022 -0.00028 2.01394 A56 1.88608 -0.00003 0.00026 0.00000 0.00025 1.88633 A57 1.96803 0.00005 -0.00025 0.00008 -0.00016 1.96787 A58 1.99801 -0.00003 0.00002 -0.00027 -0.00027 1.99774 A59 1.81990 -0.00003 -0.00003 0.00012 0.00012 1.82002 A60 1.91561 0.00002 -0.00050 0.00027 -0.00022 1.91539 A61 1.88454 0.00003 -0.00019 -0.00007 -0.00027 1.88427 A62 1.92483 -0.00002 0.00062 -0.00006 0.00057 1.92540 A63 1.91712 0.00003 0.00006 0.00001 0.00006 1.91718 A64 1.90048 -0.00006 -0.00049 -0.00031 -0.00081 1.89967 A65 1.92551 0.00000 0.00027 0.00013 0.00040 1.92591 A66 1.90043 -0.00000 -0.00066 -0.00057 -0.00123 1.89920 A67 2.01984 0.00006 0.00160 0.00129 0.00289 2.02273 A68 1.84809 -0.00000 -0.00098 -0.00101 -0.00199 1.84610 A69 1.86485 0.00000 0.00010 0.00033 0.00043 1.86528 A70 1.93749 0.00005 0.00057 0.00043 0.00100 1.93849 A71 2.17933 -0.00005 -0.00037 -0.00046 -0.00083 2.17850 A72 2.16634 0.00001 -0.00021 0.00002 -0.00019 2.16615 A73 2.07846 -0.00000 -0.00044 -0.00023 -0.00070 2.07776 A74 2.10549 -0.00001 -0.00034 -0.00027 -0.00065 2.10484 A75 2.09255 0.00001 -0.00048 -0.00025 -0.00076 2.09179 A76 1.92352 0.00005 0.00022 0.00021 0.00043 1.92395 A77 1.92779 0.00001 0.00023 0.00014 0.00037 1.92816 A78 1.85061 -0.00002 -0.00030 -0.00023 -0.00053 1.85008 A79 2.07496 -0.00002 -0.00000 -0.00000 -0.00001 2.07496 A80 1.95213 -0.00006 0.00001 0.00001 0.00002 1.95214 A81 1.81863 -0.00001 0.00002 0.00002 0.00004 1.81867 A82 1.84276 0.00001 -0.00014 -0.00000 -0.00014 1.84262 A83 2.22513 -0.00003 -0.00029 -0.00005 -0.00036 2.22478 A84 2.20306 0.00004 -0.00051 -0.00002 -0.00055 2.20252 A85 1.84791 -0.00014 -0.00001 0.00015 0.00015 1.84806 A86 1.85157 -0.00002 -0.00056 -0.00007 -0.00063 1.85094 A87 1.87503 -0.00005 -0.00037 -0.00014 -0.00051 1.87452 A88 1.90373 0.00006 0.00014 0.00002 0.00028 1.90401 A89 1.80045 0.00005 -0.00030 0.00011 -0.00019 1.80026 A90 1.76221 -0.00002 0.00002 -0.00005 -0.00003 1.76217 A91 1.81262 -0.00002 -0.00093 -0.00008 -0.00101 1.81161 D1 2.98058 -0.00001 0.00168 0.00007 0.00176 2.98234 D2 1.10949 -0.00000 0.00274 0.00014 0.00289 1.11237 D3 0.86687 0.00000 0.00168 0.00006 0.00174 0.86861 D4 -1.00422 0.00001 0.00274 0.00013 0.00287 -1.00135 D5 -1.25087 -0.00002 0.00187 0.00006 0.00192 -1.24895 D6 -3.12197 -0.00001 0.00293 0.00012 0.00306 -3.11891 D7 -0.00520 0.00005 -0.00011 -0.00009 -0.00019 -0.00540 D8 3.13697 -0.00007 -0.00125 0.00026 -0.00098 3.13598 D9 0.00185 -0.00005 -0.00026 0.00044 0.00018 0.00203 D10 -3.14032 0.00008 0.00088 0.00009 0.00097 -3.13935 D11 0.02319 0.00002 0.00033 0.00054 0.00087 0.02406 D12 -3.13486 0.00001 -0.00045 -0.00013 -0.00059 -3.13545 D13 -0.03300 0.00000 -0.00079 -0.00062 -0.00141 -0.03440 D14 -3.01411 -0.00009 0.00541 -0.00010 0.00531 -3.00881 D15 3.12419 0.00001 -0.00004 0.00001 -0.00003 3.12416 D16 0.14307 -0.00009 0.00616 0.00053 0.00668 0.14975 D17 2.91765 0.00001 0.00180 -0.00033 0.00148 2.91913 D18 -1.24241 0.00000 0.00143 -0.00019 0.00123 -1.24117 D19 0.89705 0.00000 0.00158 -0.00044 0.00113 0.89819 D20 0.83121 0.00001 0.00208 -0.00009 0.00199 0.83320 D21 2.95433 0.00000 0.00171 0.00004 0.00175 2.95608 D22 -1.18939 -0.00000 0.00186 -0.00021 0.00165 -1.18774 D23 -1.25139 -0.00000 0.00158 -0.00051 0.00107 -1.25032 D24 0.87173 -0.00001 0.00120 -0.00037 0.00083 0.87257 D25 3.01119 -0.00001 0.00135 -0.00062 0.00073 3.01192 D26 3.02659 -0.00001 -0.00260 -0.00371 -0.00631 3.02028 D27 -1.02215 0.00002 -0.00071 -0.00218 -0.00289 -1.02504 D28 1.01919 0.00003 -0.00082 -0.00204 -0.00286 1.01633 D29 -1.15062 -0.00005 -0.00311 -0.00416 -0.00727 -1.15789 D30 1.08383 -0.00002 -0.00121 -0.00263 -0.00385 1.07999 D31 3.12517 -0.00002 -0.00133 -0.00249 -0.00382 3.12135 D32 0.87871 -0.00002 -0.00298 -0.00383 -0.00681 0.87189 D33 3.11316 0.00000 -0.00108 -0.00231 -0.00339 3.10977 D34 -1.12869 0.00001 -0.00120 -0.00216 -0.00336 -1.13205 D35 1.17889 -0.00002 0.00080 0.00056 0.00136 1.18025 D36 3.01155 -0.00003 0.00043 0.00053 0.00096 3.01251 D37 -0.99149 -0.00002 0.00082 0.00053 0.00135 -0.99013 D38 0.84118 -0.00003 0.00046 0.00049 0.00095 0.84213 D39 -3.03596 0.00003 0.00054 0.00077 0.00132 -3.03465 D40 -1.20329 0.00002 0.00018 0.00073 0.00091 -1.20238 D41 2.83315 0.00003 0.00180 0.00141 0.00324 2.83639 D42 0.76138 0.00003 0.00212 0.00122 0.00331 0.76469 D43 -1.33008 -0.00003 0.00196 0.00096 0.00292 -1.32715 D44 -1.33406 0.00004 0.00185 0.00128 0.00316 -1.33090 D45 2.87735 0.00004 0.00217 0.00110 0.00323 2.88058 D46 0.78589 -0.00002 0.00201 0.00084 0.00285 0.78874 D47 0.81489 0.00001 0.00173 0.00125 0.00301 0.81791 D48 -1.25688 0.00002 0.00205 0.00107 0.00309 -1.25380 D49 2.93485 -0.00004 0.00189 0.00080 0.00270 2.93755 D50 2.84172 -0.00002 0.00225 -0.00029 0.00195 2.84367 D51 0.98022 -0.00006 0.00282 -0.00038 0.00244 0.98266 D52 0.69202 0.00005 0.00224 0.00002 0.00226 0.69428 D53 -1.16947 0.00001 0.00281 -0.00006 0.00275 -1.16673 D54 -1.34307 0.00001 0.00219 -0.00013 0.00206 -1.34101 D55 3.07862 -0.00003 0.00276 -0.00021 0.00255 3.08117 D56 -3.13280 0.00001 0.00169 0.00073 0.00242 -3.13038 D57 0.00537 -0.00001 0.00107 0.00037 0.00144 0.00681 D58 0.01869 0.00001 0.00090 0.00068 0.00157 0.02027 D59 -3.12632 -0.00002 0.00027 0.00032 0.00060 -3.12573 D60 -0.00939 0.00002 -0.00157 0.00001 -0.00157 -0.01095 D61 3.13449 0.00003 -0.00135 -0.00016 -0.00151 3.13298 D62 3.12439 0.00002 -0.00095 0.00005 -0.00090 3.12349 D63 -0.01492 0.00003 -0.00073 -0.00011 -0.00084 -0.01576 D64 3.12753 -0.00002 0.00102 -0.00020 0.00082 3.12836 D65 -0.00452 -0.00003 0.00026 -0.00025 0.00001 -0.00451 D66 -3.08292 -0.00004 0.00566 0.00290 0.00856 -3.07436 D67 -0.06549 -0.00002 -0.00561 -0.00401 -0.00962 -0.07511 D68 0.06210 -0.00001 0.00629 0.00326 0.00954 0.07164 D69 3.07953 0.00000 -0.00499 -0.00365 -0.00864 3.07090 D70 0.00105 -0.00002 -0.00033 -0.00035 -0.00067 0.00038 D71 3.13936 -0.00005 -0.00092 -0.00069 -0.00161 3.13774 D72 0.00582 0.00001 0.00114 -0.00039 0.00076 0.00657 D73 -3.13860 -0.00000 0.00087 -0.00018 0.00068 -3.13791 D74 0.02708 -0.00002 0.00086 0.00041 0.00128 0.02835 D75 3.01085 0.00006 -0.00520 -0.00010 -0.00530 3.00555 D76 -3.11216 -0.00001 0.00109 0.00024 0.00134 -3.11082 D77 -0.12838 0.00007 -0.00497 -0.00027 -0.00524 -0.13363 D78 -1.79861 -0.00002 0.00157 -0.00119 0.00038 -1.79822 D79 2.45051 0.00002 0.00172 -0.00133 0.00039 2.45090 D80 0.30088 -0.00002 0.00166 -0.00145 0.00021 0.30109 D81 0.28087 -0.00004 0.00172 -0.00110 0.00062 0.28149 D82 -1.75320 0.00001 0.00188 -0.00124 0.00063 -1.75257 D83 2.38035 -0.00003 0.00181 -0.00136 0.00045 2.38080 D84 2.34472 -0.00001 0.00161 -0.00082 0.00080 2.34552 D85 0.31065 0.00003 0.00176 -0.00096 0.00081 0.31146 D86 -1.83898 -0.00001 0.00170 -0.00108 0.00063 -1.83835 D87 2.29697 0.00001 -0.00267 0.00061 -0.00206 2.29491 D88 0.16267 0.00002 -0.00199 0.00068 -0.00130 0.16137 D89 -1.88657 0.00006 -0.00233 0.00067 -0.00166 -1.88823 D90 -0.57422 0.00001 -0.00095 0.00106 0.00010 -0.57412 D91 -2.69918 0.00005 -0.00091 0.00110 0.00018 -2.69899 D92 1.41653 -0.00001 -0.00064 0.00111 0.00047 1.41701 D93 1.42533 0.00002 -0.00123 0.00117 -0.00006 1.42527 D94 -0.69963 0.00006 -0.00119 0.00120 0.00002 -0.69961 D95 -2.86710 0.00001 -0.00092 0.00121 0.00031 -2.86679 D96 -2.68257 -0.00001 -0.00124 0.00116 -0.00010 -2.68267 D97 1.47565 0.00004 -0.00120 0.00120 -0.00001 1.47564 D98 -0.69182 -0.00002 -0.00093 0.00121 0.00027 -0.69155 D99 2.61530 -0.00009 0.00107 0.00012 0.00123 2.61653 D100 0.66922 -0.00002 0.00138 0.00008 0.00142 0.67065 D101 -1.50814 -0.00001 0.00136 0.00023 0.00159 -1.50655 D102 2.74586 0.00000 -0.00053 -0.00078 -0.00130 2.74456 D103 0.69062 -0.00000 -0.00028 -0.00063 -0.00090 0.68972 D104 -1.36215 -0.00003 -0.00009 -0.00084 -0.00093 -1.36307 D105 -1.49611 0.00003 -0.00052 -0.00054 -0.00106 -1.49717 D106 2.73184 0.00002 -0.00027 -0.00040 -0.00066 2.73118 D107 0.67907 -0.00000 -0.00008 -0.00060 -0.00069 0.67838 D108 0.72497 0.00002 -0.00067 -0.00060 -0.00128 0.72369 D109 -1.33027 0.00002 -0.00042 -0.00046 -0.00088 -1.33115 D110 2.90015 -0.00001 -0.00024 -0.00066 -0.00090 2.89924 D111 3.09923 0.00003 0.00136 0.00170 0.00307 3.10230 D112 1.13772 -0.00001 0.00137 0.00136 0.00271 1.14043 D113 -1.04145 0.00004 0.00126 0.00147 0.00273 -1.03872 D114 -2.57393 0.00006 -0.00550 -0.00062 -0.00613 -2.58006 D115 0.75963 -0.00005 0.00187 -0.00000 0.00186 0.76149 D116 -0.55587 0.00002 -0.00566 -0.00067 -0.00632 -0.56219 D117 2.77769 -0.00009 0.00172 -0.00006 0.00167 2.77936 D118 1.53897 0.00007 -0.00535 -0.00074 -0.00608 1.53288 D119 -1.41065 -0.00004 0.00203 -0.00012 0.00191 -1.40875 D120 -0.54133 -0.00002 0.00142 -0.00000 0.00139 -0.53993 D121 -2.67310 0.00002 0.00151 0.00028 0.00178 -2.67132 D122 1.51040 0.00000 0.00085 0.00038 0.00122 1.51162 D123 2.92286 -0.00004 -0.01538 -0.01361 -0.02899 2.89387 D124 -0.22640 -0.00008 -0.01730 -0.01419 -0.03149 -0.25789 D125 0.74267 -0.00003 -0.01653 -0.01451 -0.03104 0.71163 D126 -2.40658 -0.00007 -0.01845 -0.01509 -0.03354 -2.44012 D127 -1.31929 -0.00007 -0.01691 -0.01497 -0.03187 -1.35116 D128 1.81464 -0.00011 -0.01883 -0.01554 -0.03437 1.78027 D129 2.89987 -0.00001 -0.00285 -0.00199 -0.00485 2.89503 D130 -1.34419 0.00001 -0.00294 -0.00206 -0.00501 -1.34919 D131 -1.21608 -0.00005 -0.00206 -0.00130 -0.00336 -1.21944 D132 0.82305 -0.00003 -0.00215 -0.00138 -0.00352 0.81953 D133 0.83658 -0.00001 -0.00227 -0.00158 -0.00384 0.83274 D134 2.87571 0.00000 -0.00236 -0.00165 -0.00400 2.87170 D135 3.12046 -0.00006 -0.00249 -0.00161 -0.00410 3.11636 D136 -0.01353 -0.00002 -0.00059 -0.00103 -0.00162 -0.01515 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.080558 0.010000 NO RMS Displacement 0.010051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.471472 0.000000 3 C 6.392037 4.370199 0.000000 4 C 3.339167 10.070496 6.099742 0.000000 5 C 2.870700 9.023190 5.404789 1.529590 0.000000 6 C 2.834503 7.282618 4.871733 4.286614 2.903242 7 C 8.079101 2.672802 2.123888 8.188022 7.428963 8 C 9.338093 2.310146 3.523585 9.576558 8.830368 9 C 7.589354 2.226397 2.210674 7.887107 6.908173 10 C 4.205780 6.499018 4.240831 4.711028 3.235392 11 C 5.396727 5.867720 4.779509 6.246197 4.753424 12 C 6.067399 4.337244 3.802446 6.875276 5.503591 13 C 5.933653 4.397126 2.548873 6.052388 4.835430 14 C 4.796695 10.859183 6.832733 1.542506 2.509542 15 C 5.629046 12.098432 7.912322 2.505523 3.856199 16 N 10.102233 3.532094 4.290266 10.217696 9.634262 17 N 5.597950 10.110241 6.103817 2.466306 2.910464 18 N 9.955347 1.333072 4.439002 10.422678 9.527763 19 N 8.341213 1.343191 3.529765 8.896776 7.782132 20 N 7.406175 4.035040 1.307296 7.175522 6.608922 21 N 6.441147 3.571907 1.391058 6.533373 5.543703 22 O 6.404646 6.385049 5.496881 6.770125 5.279634 23 O 7.415200 3.921222 4.643007 8.158701 6.765870 24 O 6.919246 12.769054 8.579336 3.690960 4.883559 25 O 5.431203 12.559095 8.347095 2.784026 4.279220 26 O 4.629868 5.669420 2.833893 4.661647 3.422448 27 S 1.824643 8.035354 4.716904 2.786145 1.839711 28 H 1.092503 9.215261 6.498431 4.363280 3.820157 29 H 1.092431 10.069864 7.122112 3.547969 2.968122 30 H 1.091598 10.121108 6.749697 3.056992 3.121010 31 H 10.202684 1.086859 5.403430 10.945863 9.823961 32 H 5.767933 5.430906 1.080274 5.111967 4.553034 33 H 3.594520 9.703821 5.560167 1.097514 2.170979 34 H 3.018714 10.845594 6.958651 1.092573 2.190397 35 H 2.990409 9.576984 6.249807 2.199471 1.095101 36 H 3.802410 8.409745 4.765225 2.158378 1.094331 37 H 2.809148 8.194031 5.946082 4.496831 3.122394 38 H 3.087457 6.809497 4.816140 5.081741 3.824833 39 H 4.484948 7.301687 4.864584 4.416404 2.925709 40 H 5.310942 6.364806 5.601448 6.690914 5.190749 41 H 5.765601 4.194783 3.804121 7.005880 5.699943 42 H 6.681272 4.683726 3.060144 6.378084 5.176563 43 H 4.977024 11.329696 7.503457 2.163784 2.717329 44 H 11.037874 3.829681 5.275862 11.224701 10.625230 45 H 9.896248 4.355011 4.113776 9.808730 9.364617 46 H 6.480748 10.743148 6.850857 3.347073 3.744146 47 H 5.950277 9.983201 5.815801 2.817833 3.455474 48 H 7.231114 5.886373 5.676577 7.660044 6.183580 49 H 7.925645 2.940000 4.364468 8.629986 7.314732 50 H 7.488002 13.578134 9.327376 4.378873 5.687411 6 7 8 9 10 6 C 0.000000 7 C 6.378338 0.000000 8 C 7.644669 1.414632 0.000000 9 C 5.517734 1.395079 2.384111 0.000000 10 C 1.530116 5.722288 7.011221 4.717795 0.000000 11 C 2.562921 5.759839 6.876544 4.517415 1.542996 12 C 3.370854 4.374582 5.398253 3.068435 2.410668 13 C 3.496346 3.620069 4.867801 2.529168 2.336837 14 C 5.408044 8.955916 10.353866 8.660007 5.512830 15 C 6.738507 10.024218 11.390314 9.877066 6.976101 16 N 8.669193 2.421048 1.344873 3.643101 8.122223 17 N 5.553283 8.196356 9.578078 7.927758 5.270645 18 N 8.017520 2.377651 1.349617 2.676318 7.319253 19 N 6.032071 2.444244 2.819251 1.344709 5.174905 20 N 6.045490 1.383594 2.562521 2.293693 5.490986 21 N 4.392991 2.208058 3.529886 1.384792 3.551117 22 O 3.644386 6.452854 7.537803 5.169491 2.381906 23 O 4.663196 4.721446 5.488961 3.326415 3.609038 24 O 7.782745 10.672689 12.022447 10.557215 7.825319 25 O 7.018786 10.426572 11.767738 10.343034 7.487024 26 O 2.403204 4.479612 5.835266 3.646521 1.436932 27 S 1.849643 6.532167 7.863244 6.022768 2.793695 28 H 2.997068 7.973158 9.142735 7.484851 4.484110 29 H 2.985847 8.833229 10.113892 8.219369 4.319422 30 H 3.800665 8.504256 9.762506 8.168398 5.062057 31 H 7.903960 3.759432 3.273336 3.213466 7.105144 32 H 4.540068 3.178578 4.555582 3.236933 4.007375 33 H 4.577312 7.628947 8.984322 7.501213 4.982278 34 H 4.636952 9.002343 10.371656 8.696047 5.334961 35 H 2.947415 8.207691 9.600793 7.547036 3.336533 36 H 3.092160 6.811408 8.224998 6.274448 2.888724 37 H 1.094410 7.440004 8.690178 6.520467 2.185893 38 H 1.094548 6.054924 7.220587 5.210076 2.184545 39 H 2.169106 6.476991 7.796436 5.494685 1.094993 40 H 2.616338 6.462726 7.502121 5.218880 2.211574 41 H 3.304477 4.206466 5.156999 3.021142 2.827120 42 H 4.207213 4.055041 5.239414 2.992961 2.813423 43 H 5.484709 9.608431 11.019749 9.175513 5.577961 44 H 9.568356 3.323484 2.036312 4.420127 9.011207 45 H 8.679045 2.642007 2.051125 4.011290 8.186197 46 H 6.332468 8.899140 10.264051 8.602545 5.928122 47 H 5.997487 7.883446 9.228357 7.786705 5.717864 48 H 4.417852 6.322622 7.275171 4.976238 3.165590 49 H 5.284223 4.033407 4.638494 2.668069 4.283224 50 H 8.584911 11.405370 12.734600 11.359359 8.711311 11 12 13 14 15 11 C 0.000000 12 C 1.541021 0.000000 13 C 2.379360 1.546024 0.000000 14 C 7.002176 7.689540 6.740299 0.000000 15 C 8.487717 9.120427 8.126009 1.538107 0.000000 16 N 8.117123 6.670526 6.034653 10.979319 11.886331 17 N 6.683376 7.216121 6.084226 1.461423 2.542594 18 N 6.895370 5.358750 5.158993 11.214624 12.346158 19 N 4.559996 3.031874 3.085565 9.671630 10.963856 20 N 5.896667 4.735197 3.651221 7.910264 8.871416 21 N 3.696032 2.520689 1.451106 7.289302 8.534314 22 O 1.406772 2.421382 2.975534 7.249573 8.781857 23 O 2.386572 1.392842 2.485324 8.863351 10.324641 24 O 9.292922 9.910330 8.823003 2.381261 1.347186 25 O 9.019729 9.627499 8.699722 2.440236 1.209897 26 O 2.401683 2.352089 1.431828 5.446484 6.833315 27 S 4.184561 4.688490 4.269096 4.155836 5.287879 28 H 5.461355 6.001814 6.060854 5.850437 6.665989 29 H 5.437397 6.352278 6.334804 4.821189 5.699240 30 H 6.351303 6.937615 6.634577 4.530820 5.090728 31 H 6.270894 4.794170 5.112596 11.734330 13.018098 32 H 4.872107 4.205543 2.839095 5.808340 6.846408 33 H 6.517793 6.910545 5.960087 2.159397 2.773724 34 H 6.834655 7.548704 6.872634 2.159977 2.641900 35 H 4.720178 5.736216 5.291867 2.878215 4.222257 36 H 4.384310 5.022251 4.153282 2.669735 4.138111 37 H 2.967814 4.094665 4.401372 5.546986 6.861799 38 H 2.740317 3.199127 3.589989 6.320695 7.578219 39 H 2.154509 3.239299 2.988345 4.960314 6.479042 40 H 1.101005 2.200235 3.339121 7.559534 9.015117 41 H 2.183955 1.101778 2.159005 7.999582 9.360776 42 H 2.753387 2.177085 1.097079 6.829511 8.245773 43 H 6.990455 7.869040 7.058958 1.099411 2.119868 44 H 8.905796 7.419521 6.888463 11.986265 12.891771 45 H 8.367512 7.001107 6.189770 10.536345 11.344829 46 H 7.256244 7.846887 6.715798 2.049409 2.844727 47 H 7.135865 7.473565 6.216305 2.053771 2.687341 48 H 1.919781 2.393710 3.147162 8.137581 9.667160 49 H 3.242241 1.922477 2.680155 9.357759 10.775266 50 H 10.197935 10.796561 9.702805 3.226493 1.885877 16 17 18 19 20 16 N 0.000000 17 N 10.199129 0.000000 18 N 2.318359 10.440648 0.000000 19 N 4.163071 8.951366 2.407857 0.000000 20 N 3.078972 7.160793 3.720521 3.589270 0.000000 21 N 4.628772 6.587217 4.039795 2.459009 2.260161 22 O 8.804469 6.780421 7.480348 5.094296 6.623681 23 O 6.826386 8.279841 5.137114 2.746963 5.384103 24 O 12.483971 2.807895 12.994444 11.649315 9.503408 25 O 12.205785 3.595921 12.757644 11.455345 9.244487 26 O 6.871835 4.967299 6.313800 4.389835 4.112186 27 S 8.673894 4.504321 8.516027 6.860701 5.830077 28 H 9.903584 6.578000 9.693983 8.155326 7.416345 29 H 10.952413 5.719066 10.657581 8.880898 8.216018 30 H 10.411984 5.482288 10.492624 9.032046 7.690785 31 H 4.373150 10.993294 2.055553 2.063429 5.120804 32 H 5.203507 5.099823 5.515625 4.515573 2.125208 33 H 9.514309 2.716265 9.925842 8.610717 6.516772 34 H 10.999631 3.399975 11.205841 9.675851 8.005421 35 H 10.484241 3.435282 10.195769 8.290210 7.496227 36 H 9.051862 2.474582 8.917753 7.162215 6.005166 37 H 9.739880 5.868632 8.999729 6.931572 7.133891 38 H 8.240511 6.470296 7.529206 5.642684 5.854218 39 H 8.891396 4.674926 8.129217 5.962584 6.158174 40 H 8.746485 7.418796 7.432401 5.129709 6.663296 41 H 6.383377 7.658193 5.130265 3.013955 4.602170 42 H 6.399448 5.995643 5.475528 3.416678 4.105877 43 H 11.733476 2.068124 11.793085 10.087824 8.654797 44 H 1.009633 11.192224 2.502934 4.711115 4.083268 45 H 1.008677 9.760402 3.238716 4.780833 2.813893 46 H 10.891487 1.017645 11.098509 9.581546 7.896461 47 H 9.732256 1.019655 10.185728 8.903165 6.747210 48 H 8.581139 7.585702 7.060327 4.669264 6.686197 49 H 5.983234 8.708776 4.182444 1.833894 4.889116 50 H 13.129420 3.746026 13.750583 12.484688 10.192005 21 22 23 24 25 21 N 0.000000 22 O 4.396636 0.000000 23 O 3.257870 2.638485 0.000000 24 O 9.230914 9.427009 11.032746 0.000000 25 O 9.024612 9.462545 10.900423 2.259849 0.000000 26 O 2.331790 3.176546 3.597615 7.624852 7.357408 27 S 4.779348 5.153659 6.063596 6.437538 5.416684 28 H 6.471261 6.615482 7.323844 7.964962 6.410651 29 H 7.041084 6.300362 7.635510 6.948989 5.564598 30 H 7.004528 7.329697 8.310831 6.425713 4.698842 31 H 4.490314 6.694873 4.105334 13.691941 13.494684 32 H 2.153698 5.565938 5.213446 7.515672 7.286041 33 H 6.196586 7.151350 8.217998 3.913313 2.892200 34 H 7.364975 7.429480 8.863342 3.956595 2.506802 35 H 6.201057 5.112766 6.928313 5.200460 4.662286 36 H 4.890635 4.749826 6.205538 4.946820 4.781161 37 H 5.419783 3.839890 5.255286 7.915388 7.120808 38 H 4.269877 4.050784 4.482877 8.671744 7.756032 39 H 4.275554 2.360950 4.241064 7.224284 7.112497 40 H 4.518172 2.079951 2.875805 9.904208 9.453804 41 H 2.638649 3.354948 2.083472 10.254420 9.740117 42 H 2.101149 2.801016 2.635479 8.795585 8.949773 43 H 7.791856 7.107019 8.989411 2.740139 2.988781 44 H 5.519059 9.564522 7.444186 13.477900 13.208101 45 H 4.747931 9.076590 7.314324 11.913299 11.633445 46 H 7.284616 7.173348 8.816081 2.650717 4.026143 47 H 6.497176 7.319049 8.547075 2.866571 3.621671 48 H 4.447567 0.976856 2.068515 10.282508 10.359856 49 H 2.993031 3.575110 0.994822 11.471494 11.331676 50 H 10.047969 10.374057 11.944299 0.976925 2.318963 26 27 28 29 30 26 O 0.000000 27 S 2.904586 0.000000 28 H 4.900419 2.391861 0.000000 29 H 5.026197 2.436664 1.797807 0.000000 30 H 5.293466 2.393842 1.780600 1.797945 0.000000 31 H 6.431732 8.823834 9.901392 10.742985 10.914344 32 H 2.597943 4.059861 6.020055 6.496522 6.024191 33 H 4.632675 2.876172 4.481125 4.092219 3.171894 34 H 5.450744 3.111103 4.065857 3.119052 2.515965 35 H 3.929750 2.415307 3.954880 2.678594 3.396969 36 H 2.829973 2.373231 4.644165 3.955148 4.108052 37 H 3.355189 2.428436 3.026025 2.555756 3.849160 38 H 2.774991 2.366722 2.853516 3.421894 4.062709 39 H 2.078200 3.134003 4.973814 4.408676 5.275434 40 H 3.265020 4.432848 5.225031 5.258575 6.346677 41 H 2.712011 4.549092 5.519099 6.161660 6.629891 42 H 2.078534 4.969130 6.924823 6.986443 7.361587 43 H 5.768611 4.497505 6.059846 4.755884 4.835449 44 H 7.797625 9.636780 10.796547 11.886966 11.361558 45 H 6.861500 8.472089 9.755346 10.786981 10.107073 46 H 5.691841 5.427662 7.485206 6.496884 6.381951 47 H 5.171785 4.790276 6.872734 6.235395 5.730208 48 H 3.728964 5.953669 7.358688 7.176526 8.167029 49 H 3.975883 6.521021 7.783628 8.256573 8.766085 50 H 8.491214 7.150345 8.514825 7.537600 6.884564 31 32 33 34 35 31 H 0.000000 32 H 6.448007 0.000000 33 H 10.637418 4.535495 0.000000 34 H 11.702988 6.000972 1.761601 0.000000 35 H 10.300623 5.475004 3.094696 2.516783 0.000000 36 H 9.220194 3.915642 2.553282 3.080257 1.790642 37 H 8.741055 5.583971 5.001510 4.671449 2.776852 38 H 7.396205 4.665150 5.216718 5.363082 3.965193 39 H 7.896487 4.488058 4.867677 5.083118 2.825896 40 H 6.664562 5.711426 7.020694 7.130798 5.020931 41 H 4.674045 4.269676 6.955170 7.585248 5.992818 42 H 5.333281 3.291823 6.352843 7.278066 5.569689 43 H 12.145278 6.530985 3.062418 2.511061 2.646564 44 H 4.478203 6.205920 10.521087 12.000994 11.460589 45 H 5.272067 4.884628 9.033967 10.589649 10.278264 46 H 11.599581 5.884629 3.689319 4.172957 4.073725 47 H 10.920608 4.777021 2.659918 3.761151 4.180916 48 H 6.071699 5.914792 7.976944 8.346156 6.070630 49 H 3.127529 5.107180 8.571637 9.367740 7.594879 50 H 14.521695 8.253282 4.509669 4.481265 6.009285 36 37 38 39 40 36 H 0.000000 37 H 3.500752 0.000000 38 H 4.031805 1.788903 0.000000 39 H 2.462275 2.445150 3.080441 0.000000 40 H 5.029604 2.743508 2.564853 2.828585 0.000000 41 H 5.378896 4.090261 2.786498 3.838978 2.433050 42 H 4.332796 4.993290 4.483670 3.106803 3.822701 43 H 2.946915 5.422252 6.478804 4.874736 7.479506 44 H 10.039905 10.627117 9.097012 9.793734 9.499621 45 H 8.795413 9.768103 8.311520 8.911325 9.040838 46 H 3.266667 6.569697 7.297782 5.205402 8.017491 47 H 2.996174 6.451316 6.814398 5.265791 7.918227 48 H 5.607398 4.675863 4.656391 3.285294 2.474851 49 H 6.719718 5.989665 5.000258 4.982607 3.739032 50 H 5.830929 8.707026 9.438156 8.145077 10.784470 41 42 43 44 45 41 H 0.000000 42 H 3.060075 0.000000 43 H 8.246670 7.086480 0.000000 44 H 7.118163 7.219922 12.735617 0.000000 45 H 6.726382 6.559505 11.353027 1.746591 0.000000 46 H 8.384781 6.484028 2.283465 11.869884 10.458696 47 H 7.856768 6.159666 2.919624 10.721711 9.214307 48 H 3.368316 2.878514 8.030481 9.269199 8.949281 49 H 2.312044 2.867742 9.580137 6.542981 6.544648 50 H 11.095996 9.709039 3.579241 14.118812 12.512036 46 47 48 49 50 46 H 0.000000 47 H 1.627082 0.000000 48 H 7.960325 8.067642 0.000000 49 H 9.270994 8.869734 2.998946 0.000000 50 H 3.605095 3.683711 11.234304 12.364957 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017132 1.457300 2.955593 2 6 0 -5.783280 -0.178971 -0.140235 3 6 0 -1.677579 -1.673362 -0.047204 4 6 0 4.265466 -0.405397 0.481313 5 6 0 3.194909 0.651830 0.205950 6 6 0 0.961115 2.237675 1.167237 7 6 0 -3.776086 -1.915974 0.172591 8 6 0 -5.114564 -2.331979 0.363899 9 6 0 -3.592813 -0.576193 -0.170401 10 6 0 0.315044 2.066672 -0.209210 11 6 0 -0.874586 3.021790 -0.440224 12 6 0 -2.095067 2.100744 -0.248269 13 6 0 -1.536711 0.762488 -0.784460 14 6 0 5.042032 -0.704027 -0.817567 15 6 0 6.222348 -1.633591 -0.488118 16 7 0 -5.440530 -3.590201 0.709305 17 7 0 4.130078 -1.174722 -1.858020 18 7 0 -6.103030 -1.428203 0.197794 19 7 0 -4.561445 0.340086 -0.344836 20 7 0 -2.567155 -2.584631 0.248204 21 7 0 -2.222366 -0.416404 -0.288675 22 8 0 -0.806041 3.472993 -1.770909 23 8 0 -3.170189 2.627349 -0.960175 24 8 0 6.743863 -2.169799 -1.608571 25 8 0 6.640408 -1.850886 0.626269 26 8 0 -0.188645 0.724214 -0.303435 27 16 0 2.002974 0.772549 1.602107 28 1 0 2.341471 1.712785 3.775210 29 1 0 3.568063 2.338710 2.619442 30 1 0 3.702204 0.674034 3.285375 31 1 0 -6.616610 0.507202 -0.266686 32 1 0 -0.609881 -1.830811 -0.094351 33 1 0 3.802001 -1.335810 0.833544 34 1 0 4.972285 -0.087141 1.251271 35 1 0 3.616342 1.647513 0.032014 36 1 0 2.593959 0.348892 -0.656980 37 1 0 1.588537 3.133279 1.211597 38 1 0 0.210356 2.275133 1.962845 39 1 0 1.052810 2.238347 -0.999930 40 1 0 -0.883342 3.862366 0.270808 41 1 0 -2.314920 1.974412 0.823934 42 1 0 -1.540584 0.772270 -1.881489 43 1 0 5.490715 0.229929 -1.185146 44 1 0 -6.415658 -3.843642 0.774503 45 1 0 -4.730593 -4.303083 0.781545 46 1 0 4.588765 -1.148983 -2.766064 47 1 0 3.878745 -2.149808 -1.697599 48 1 0 -1.728814 3.639994 -2.044492 49 1 0 -3.920799 1.985740 -0.839368 50 1 0 7.499174 -2.728583 -1.340901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692704 0.0767934 0.0672229 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2733.8838672617 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02395610 A.U. after 10 cycles Convg = 0.9166D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000273962 RMS 0.000050284 Step number 27 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 8.56D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00140 0.00241 0.00266 0.00303 Eigenvalues --- 0.00348 0.00407 0.00564 0.00610 0.00699 Eigenvalues --- 0.00882 0.01344 0.01703 0.01895 0.02105 Eigenvalues --- 0.02224 0.02286 0.02366 0.02375 0.02432 Eigenvalues --- 0.02756 0.02848 0.02914 0.03270 0.03468 Eigenvalues --- 0.03772 0.03871 0.03981 0.04021 0.04226 Eigenvalues --- 0.04240 0.04336 0.04387 0.04419 0.04786 Eigenvalues --- 0.04834 0.04934 0.05088 0.05213 0.05315 Eigenvalues --- 0.05499 0.05562 0.05773 0.06135 0.06305 Eigenvalues --- 0.06523 0.06622 0.07222 0.07422 0.07719 Eigenvalues --- 0.07792 0.07924 0.09111 0.09265 0.10000 Eigenvalues --- 0.11602 0.11911 0.12672 0.12822 0.13817 Eigenvalues --- 0.13904 0.14477 0.15548 0.15928 0.15993 Eigenvalues --- 0.16000 0.16001 0.16002 0.16031 0.16040 Eigenvalues --- 0.16079 0.16239 0.16644 0.17129 0.17585 Eigenvalues --- 0.17912 0.18044 0.19181 0.20329 0.20661 Eigenvalues --- 0.22180 0.22576 0.23025 0.23662 0.23834 Eigenvalues --- 0.24270 0.24940 0.25005 0.25027 0.25161 Eigenvalues --- 0.25740 0.25914 0.26117 0.26975 0.27118 Eigenvalues --- 0.27921 0.28248 0.28845 0.29572 0.29934 Eigenvalues --- 0.33968 0.34138 0.34332 0.34373 0.34408 Eigenvalues --- 0.34436 0.34500 0.34636 0.34703 0.34732 Eigenvalues --- 0.34835 0.34873 0.34886 0.35025 0.35544 Eigenvalues --- 0.36417 0.37437 0.38418 0.38949 0.39962 Eigenvalues --- 0.41663 0.41961 0.43126 0.43965 0.44017 Eigenvalues --- 0.44091 0.44692 0.47336 0.50011 0.50866 Eigenvalues --- 0.50963 0.51615 0.52744 0.52922 0.53891 Eigenvalues --- 0.55270 0.55758 0.61236 0.63265 0.64950 Eigenvalues --- 0.72464 0.80911 0.85225 0.987931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.316 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.32655 -1.03103 -0.59370 0.01780 0.19179 DIIS coeff's: -0.00495 0.10382 0.01730 -0.05321 0.02441 DIIS coeff's: 0.00573 0.00211 -0.00467 -0.00047 0.00526 DIIS coeff's: -0.01201 0.00789 -0.00260 Cosine: 0.936 > 0.500 Length: 1.638 GDIIS step was calculated using 18 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.01496621 RMS(Int)= 0.00028269 Iteration 2 RMS(Cart)= 0.00032837 RMS(Int)= 0.00001170 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001170 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44808 -0.00013 -0.00015 -0.00010 -0.00025 3.44782 R2 2.06453 0.00004 0.00002 -0.00000 0.00001 2.06454 R3 2.06440 0.00001 0.00000 -0.00000 0.00000 2.06440 R4 2.06282 0.00002 -0.00001 0.00001 0.00001 2.06283 R5 2.51914 0.00002 -0.00009 -0.00000 -0.00009 2.51905 R6 2.53826 -0.00002 0.00007 -0.00001 0.00005 2.53832 R7 2.05387 0.00011 0.00006 -0.00000 0.00006 2.05392 R8 2.47043 -0.00001 -0.00022 -0.00001 -0.00023 2.47020 R9 2.62872 0.00003 0.00020 0.00006 0.00025 2.62897 R10 2.04142 0.00007 0.00007 -0.00001 0.00006 2.04148 R11 2.89051 -0.00011 -0.00047 -0.00003 -0.00050 2.89001 R12 2.91491 0.00000 0.00096 0.00026 0.00123 2.91614 R13 2.07400 -0.00000 -0.00002 0.00014 0.00012 2.07412 R14 2.06466 0.00001 -0.00010 -0.00008 -0.00018 2.06448 R15 3.47655 -0.00027 0.00040 -0.00021 0.00019 3.47674 R16 2.06944 0.00006 -0.00005 0.00005 0.00001 2.06945 R17 2.06799 0.00003 -0.00005 0.00011 0.00006 2.06804 R18 2.89150 0.00008 -0.00009 -0.00006 -0.00015 2.89135 R19 3.49532 -0.00009 -0.00033 -0.00002 -0.00035 3.49497 R20 2.06813 -0.00004 0.00001 0.00003 0.00003 2.06817 R21 2.06840 0.00001 0.00006 -0.00003 0.00004 2.06843 R22 2.67327 -0.00001 -0.00016 -0.00003 -0.00019 2.67307 R23 2.63632 0.00001 0.00008 0.00004 0.00012 2.63643 R24 2.61461 -0.00003 0.00003 0.00001 0.00005 2.61466 R25 2.54144 0.00010 0.00037 0.00013 0.00051 2.54195 R26 2.55041 -0.00002 0.00000 -0.00004 -0.00004 2.55037 R27 2.54113 0.00000 0.00018 -0.00003 0.00014 2.54127 R28 2.61688 -0.00002 0.00009 0.00002 0.00011 2.61698 R29 2.91584 0.00012 0.00009 0.00028 0.00037 2.91621 R30 2.71541 -0.00013 -0.00074 -0.00028 -0.00102 2.71439 R31 2.06924 0.00007 -0.00002 0.00001 -0.00001 2.06923 R32 2.91211 0.00008 0.00015 -0.00011 0.00003 2.91214 R33 2.65841 -0.00009 -0.00004 -0.00006 -0.00010 2.65831 R34 2.08060 -0.00000 -0.00008 -0.00000 -0.00008 2.08051 R35 2.92156 -0.00004 -0.00078 0.00000 -0.00078 2.92078 R36 2.63209 -0.00012 0.00016 0.00000 0.00016 2.63225 R37 2.08206 0.00002 -0.00005 -0.00002 -0.00007 2.08199 R38 2.74219 0.00002 0.00012 0.00009 0.00021 2.74241 R39 2.70576 0.00005 0.00008 0.00001 0.00010 2.70586 R40 2.07318 -0.00003 0.00006 0.00002 0.00009 2.07327 R41 2.90660 0.00006 0.00038 0.00036 0.00074 2.90734 R42 2.76169 -0.00012 -0.00132 -0.00063 -0.00195 2.75974 R43 2.07759 0.00002 0.00025 0.00015 0.00040 2.07798 R44 2.54581 0.00004 -0.00004 -0.00004 -0.00009 2.54573 R45 2.28637 0.00014 -0.00004 0.00000 -0.00003 2.28634 R46 1.90793 0.00011 0.00008 0.00005 0.00013 1.90805 R47 1.90612 0.00011 0.00008 0.00005 0.00013 1.90625 R48 1.92307 -0.00001 -0.00018 -0.00003 -0.00021 1.92286 R49 1.92687 -0.00001 -0.00024 -0.00007 -0.00031 1.92656 R50 1.84599 0.00010 -0.00038 0.00002 -0.00037 1.84562 R51 1.87994 0.00006 0.00041 -0.00005 0.00036 1.88030 R52 1.84612 0.00012 -0.00021 0.00007 -0.00014 1.84598 A1 1.87603 -0.00002 -0.00013 -0.00001 -0.00014 1.87589 A2 1.93354 0.00004 -0.00003 0.00003 -0.00000 1.93354 A3 1.87931 0.00004 0.00029 0.00002 0.00031 1.87962 A4 1.93271 -0.00002 -0.00003 0.00001 -0.00002 1.93269 A5 1.90634 -0.00002 0.00008 0.00002 0.00010 1.90644 A6 1.93413 -0.00002 -0.00017 -0.00007 -0.00023 1.93390 A7 2.23819 0.00005 0.00013 0.00002 0.00015 2.23834 A8 2.02331 -0.00001 0.00001 0.00000 0.00001 2.02331 A9 2.02168 -0.00004 -0.00014 -0.00002 -0.00016 2.02153 A10 1.98515 0.00001 0.00005 0.00005 0.00010 1.98524 A11 2.19052 0.00002 0.00023 -0.00000 0.00023 2.19075 A12 2.10737 -0.00003 -0.00030 -0.00005 -0.00034 2.10704 A13 1.91196 -0.00007 -0.00049 -0.00014 -0.00063 1.91133 A14 1.92641 -0.00002 -0.00125 -0.00007 -0.00133 1.92508 A15 1.95877 0.00003 0.00139 0.00023 0.00162 1.96040 A16 1.89517 0.00004 0.00012 -0.00020 -0.00008 1.89509 A17 1.90087 0.00002 -0.00071 -0.00031 -0.00102 1.89985 A18 1.86916 0.00000 0.00094 0.00049 0.00144 1.87060 A19 1.94142 -0.00004 0.00060 0.00003 0.00063 1.94205 A20 1.96891 -0.00000 0.00004 0.00006 0.00010 1.96902 A21 1.91237 0.00007 -0.00024 -0.00019 -0.00043 1.91194 A22 1.88621 0.00002 -0.00048 -0.00004 -0.00052 1.88568 A23 1.83465 -0.00002 0.00021 -0.00008 0.00013 1.83478 A24 1.91535 -0.00004 -0.00013 0.00022 0.00009 1.91545 A25 1.93993 -0.00000 0.00046 0.00005 0.00050 1.94043 A26 1.94979 -0.00006 -0.00095 0.00003 -0.00091 1.94888 A27 1.94775 0.00003 -0.00003 -0.00015 -0.00018 1.94757 A28 1.89206 0.00004 0.00018 0.00009 0.00027 1.89233 A29 1.81581 -0.00000 0.00022 -0.00008 0.00013 1.81594 A30 1.91321 0.00001 0.00022 0.00006 0.00029 1.91349 A31 2.02635 -0.00001 0.00015 0.00004 0.00019 2.02654 A32 2.31477 -0.00003 -0.00009 -0.00007 -0.00016 2.31461 A33 1.94203 0.00004 -0.00005 0.00002 -0.00003 1.94201 A34 2.14027 -0.00003 0.00003 -0.00000 0.00003 2.14030 A35 2.07077 0.00002 0.00000 -0.00000 0.00000 2.07078 A36 2.07214 0.00001 -0.00004 -0.00000 -0.00004 2.07209 A37 2.20390 0.00002 -0.00018 -0.00006 -0.00024 2.20366 A38 1.83571 -0.00002 0.00002 0.00000 0.00001 1.83572 A39 2.24358 0.00000 0.00016 0.00006 0.00022 2.24380 A40 1.97256 0.00009 -0.00133 0.00029 -0.00104 1.97152 A41 1.88747 -0.00006 0.00094 -0.00019 0.00075 1.88822 A42 1.92580 0.00001 0.00002 -0.00003 -0.00001 1.92578 A43 1.87364 0.00000 0.00018 0.00008 0.00027 1.87391 A44 1.89052 -0.00009 -0.00000 -0.00034 -0.00034 1.89017 A45 1.91272 0.00005 0.00022 0.00021 0.00043 1.91314 A46 1.79466 -0.00006 -0.00030 -0.00014 -0.00044 1.79423 A47 1.87821 0.00006 -0.00004 0.00028 0.00025 1.87845 A48 1.96279 0.00002 0.00049 -0.00007 0.00041 1.96320 A49 1.92636 -0.00003 0.00014 -0.00008 0.00006 1.92642 A50 1.94934 0.00002 -0.00027 -0.00007 -0.00034 1.94900 A51 1.94592 -0.00001 -0.00001 0.00007 0.00005 1.94597 A52 1.76005 0.00003 0.00066 -0.00012 0.00053 1.76058 A53 1.89831 0.00001 0.00040 -0.00025 0.00015 1.89847 A54 1.92601 -0.00001 -0.00039 -0.00003 -0.00042 1.92559 A55 2.01394 -0.00004 -0.00059 0.00004 -0.00055 2.01338 A56 1.88633 -0.00004 0.00011 0.00009 0.00020 1.88653 A57 1.96787 0.00005 -0.00012 0.00023 0.00011 1.96798 A58 1.99774 0.00001 -0.00047 -0.00002 -0.00049 1.99725 A59 1.82002 -0.00004 0.00001 -0.00012 -0.00011 1.81991 A60 1.91539 0.00005 -0.00008 -0.00000 -0.00008 1.91530 A61 1.88427 0.00004 -0.00027 -0.00001 -0.00028 1.88399 A62 1.92540 -0.00007 0.00063 -0.00002 0.00061 1.92601 A63 1.91718 0.00002 0.00017 0.00017 0.00033 1.91751 A64 1.89967 -0.00002 -0.00102 -0.00039 -0.00142 1.89825 A65 1.92591 -0.00006 0.00035 0.00003 0.00037 1.92628 A66 1.89920 0.00001 -0.00151 -0.00083 -0.00235 1.89685 A67 2.02273 0.00007 0.00359 0.00195 0.00554 2.02826 A68 1.84610 -0.00001 -0.00236 -0.00115 -0.00352 1.84258 A69 1.86528 0.00001 0.00059 0.00021 0.00080 1.86608 A70 1.93849 0.00004 0.00127 0.00071 0.00198 1.94047 A71 2.17850 -0.00006 -0.00100 -0.00068 -0.00169 2.17681 A72 2.16615 0.00001 -0.00030 -0.00005 -0.00036 2.16579 A73 2.07776 0.00000 -0.00089 -0.00031 -0.00131 2.07646 A74 2.10484 -0.00001 -0.00085 -0.00036 -0.00132 2.10352 A75 2.09179 0.00001 -0.00092 -0.00036 -0.00139 2.09040 A76 1.92395 0.00004 0.00071 0.00020 0.00091 1.92485 A77 1.92816 -0.00003 0.00061 -0.00009 0.00051 1.92867 A78 1.85008 0.00000 -0.00053 -0.00033 -0.00086 1.84923 A79 2.07496 -0.00003 -0.00006 -0.00002 -0.00008 2.07487 A80 1.95214 -0.00004 -0.00005 0.00002 -0.00003 1.95211 A81 1.81867 -0.00002 0.00006 -0.00003 0.00004 1.81871 A82 1.84262 0.00000 -0.00011 -0.00004 -0.00014 1.84248 A83 2.22478 -0.00012 -0.00044 -0.00011 -0.00051 2.22426 A84 2.20252 0.00014 -0.00042 0.00026 -0.00014 2.20238 A85 1.84806 -0.00014 -0.00023 0.00016 -0.00007 1.84798 A86 1.85094 0.00004 -0.00091 0.00004 -0.00087 1.85007 A87 1.87452 -0.00002 -0.00074 -0.00021 -0.00095 1.87357 A88 1.90401 0.00006 0.00040 -0.00023 0.00017 1.90418 A89 1.80026 0.00004 0.00014 -0.00017 -0.00003 1.80023 A90 1.76217 -0.00003 -0.00002 0.00017 0.00015 1.76232 A91 1.81161 0.00006 -0.00114 0.00019 -0.00095 1.81066 D1 2.98234 0.00003 0.00151 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0.83320 0.00000 0.00219 0.00283 0.00502 0.83822 D21 2.95608 0.00001 0.00204 0.00284 0.00488 2.96096 D22 -1.18774 0.00001 0.00173 0.00302 0.00475 -1.18299 D23 -1.25032 -0.00001 0.00094 0.00211 0.00305 -1.24727 D24 0.87257 -0.00000 0.00078 0.00212 0.00290 0.87547 D25 3.01192 0.00000 0.00047 0.00230 0.00278 3.01470 D26 3.02028 -0.00000 -0.00699 -0.00166 -0.00865 3.01163 D27 -1.02504 0.00004 -0.00286 0.00058 -0.00229 -1.02732 D28 1.01633 0.00001 -0.00285 0.00036 -0.00249 1.01384 D29 -1.15789 -0.00004 -0.00874 -0.00196 -0.01070 -1.16858 D30 1.07999 -0.00001 -0.00461 0.00028 -0.00433 1.07565 D31 3.12135 -0.00003 -0.00460 0.00006 -0.00454 3.11681 D32 0.87189 -0.00001 -0.00794 -0.00165 -0.00959 0.86230 D33 3.10977 0.00003 -0.00381 0.00058 -0.00323 3.10653 D34 -1.13205 0.00001 -0.00380 0.00036 -0.00344 -1.13549 D35 1.18025 -0.00003 -0.00025 0.00046 0.00021 1.18046 D36 3.01251 -0.00003 -0.00058 0.00065 0.00007 3.01258 D37 -0.99013 -0.00003 -0.00037 0.00040 0.00003 -0.99010 D38 0.84213 -0.00002 -0.00070 0.00059 -0.00011 0.84202 D39 -3.03465 0.00002 -0.00010 0.00020 0.00011 -3.03454 D40 -1.20238 0.00002 -0.00043 0.00039 -0.00004 -1.20242 D41 2.83639 0.00002 0.00475 0.00001 0.00475 2.84114 D42 0.76469 0.00000 0.00470 -0.00015 0.00455 0.76924 D43 -1.32715 -0.00003 0.00384 -0.00026 0.00358 -1.32358 D44 -1.33090 0.00002 0.00464 0.00018 0.00482 -1.32609 D45 2.88058 0.00001 0.00459 0.00002 0.00462 2.88520 D46 0.78874 -0.00002 0.00373 -0.00009 0.00364 0.79238 D47 0.81791 0.00001 0.00421 0.00017 0.00438 0.82229 D48 -1.25380 -0.00001 0.00416 0.00002 0.00419 -1.24961 D49 2.93755 -0.00004 0.00330 -0.00009 0.00321 2.94076 D50 2.84367 -0.00002 0.00064 0.00034 0.00098 2.84465 D51 0.98266 -0.00007 0.00081 0.00042 0.00123 0.98389 D52 0.69428 0.00003 0.00141 0.00021 0.00162 0.69590 D53 -1.16673 -0.00002 0.00158 0.00028 0.00186 -1.16486 D54 -1.34101 0.00001 0.00097 0.00013 0.00110 -1.33990 D55 3.08117 -0.00004 0.00114 0.00021 0.00135 3.08252 D56 -3.13038 0.00000 0.00296 0.00074 0.00371 -3.12667 D57 0.00681 -0.00002 0.00178 -0.00012 0.00166 0.00847 D58 0.02027 0.00001 0.00210 0.00100 0.00310 0.02337 D59 -3.12573 -0.00002 0.00092 0.00013 0.00105 -3.12468 D60 -0.01095 0.00003 -0.00187 0.00021 -0.00167 -0.01262 D61 3.13298 0.00004 -0.00136 0.00006 -0.00130 3.13168 D62 3.12349 0.00003 -0.00119 0.00000 -0.00119 3.12230 D63 -0.01576 0.00004 -0.00068 -0.00014 -0.00082 -0.01658 D64 3.12836 -0.00004 0.00110 0.00000 0.00110 3.12946 D65 -0.00451 -0.00003 0.00027 0.00025 0.00052 -0.00399 D66 -3.07436 -0.00007 0.00954 0.00334 0.01288 -3.06148 D67 -0.07511 -0.00001 -0.01148 -0.00499 -0.01646 -0.09157 D68 0.07164 -0.00004 0.01073 0.00420 0.01492 0.08656 D69 3.07090 0.00002 -0.01030 -0.00413 -0.01441 3.05648 D70 0.00038 -0.00001 -0.00103 -0.00011 -0.00114 -0.00076 D71 3.13774 -0.00004 -0.00216 -0.00094 -0.00310 3.13464 D72 0.00657 -0.00001 0.00100 -0.00004 0.00097 0.00755 D73 -3.13791 -0.00002 0.00037 0.00015 0.00052 -3.13740 D74 0.02835 -0.00003 0.00078 -0.00001 0.00076 0.02911 D75 3.00555 0.00008 -0.00473 0.00066 -0.00408 3.00146 D76 -3.11082 -0.00002 0.00131 -0.00017 0.00114 -3.10968 D77 -0.13363 0.00009 -0.00419 0.00051 -0.00370 -0.13733 D78 -1.79822 -0.00000 -0.00083 -0.00041 -0.00124 -1.79946 D79 2.45090 0.00003 -0.00083 -0.00037 -0.00121 2.44970 D80 0.30109 -0.00001 -0.00109 -0.00061 -0.00170 0.29939 D81 0.28149 -0.00003 -0.00033 -0.00042 -0.00075 0.28074 D82 -1.75257 0.00001 -0.00034 -0.00039 -0.00072 -1.75329 D83 2.38080 -0.00003 -0.00060 -0.00062 -0.00122 2.37958 D84 2.34552 -0.00001 0.00003 -0.00031 -0.00028 2.34524 D85 0.31146 0.00003 0.00002 -0.00028 -0.00025 0.31121 D86 -1.83835 -0.00001 -0.00024 -0.00051 -0.00075 -1.83910 D87 2.29491 0.00009 -0.00149 0.00117 -0.00031 2.29460 D88 0.16137 0.00002 -0.00054 0.00089 0.00035 0.16171 D89 -1.88823 0.00009 -0.00077 0.00114 0.00038 -1.88786 D90 -0.57412 0.00001 0.00078 -0.00012 0.00066 -0.57346 D91 -2.69899 0.00003 0.00094 0.00001 0.00095 -2.69804 D92 1.41701 -0.00002 0.00107 -0.00009 0.00099 1.41799 D93 1.42527 0.00004 0.00065 0.00010 0.00074 1.42601 D94 -0.69961 0.00006 0.00081 0.00023 0.00104 -0.69857 D95 -2.86679 0.00000 0.00094 0.00013 0.00107 -2.86572 D96 -2.68267 0.00001 0.00053 0.00008 0.00060 -2.68207 D97 1.47564 0.00004 0.00069 0.00021 0.00090 1.47653 D98 -0.69155 -0.00002 0.00082 0.00011 0.00093 -0.69062 D99 2.61653 -0.00008 -0.00213 -0.00060 -0.00274 2.61379 D100 0.67065 -0.00003 -0.00185 -0.00055 -0.00239 0.66826 D101 -1.50655 -0.00002 -0.00157 -0.00045 -0.00203 -1.50858 D102 2.74456 0.00002 -0.00174 0.00064 -0.00110 2.74346 D103 0.68972 -0.00001 -0.00116 0.00073 -0.00043 0.68929 D104 -1.36307 -0.00003 -0.00132 0.00060 -0.00072 -1.36380 D105 -1.49717 0.00003 -0.00112 0.00028 -0.00084 -1.49801 D106 2.73118 0.00000 -0.00054 0.00037 -0.00017 2.73101 D107 0.67838 -0.00002 -0.00070 0.00024 -0.00046 0.67792 D108 0.72369 0.00003 -0.00164 0.00069 -0.00095 0.72274 D109 -1.33115 0.00000 -0.00106 0.00078 -0.00028 -1.33143 D110 2.89924 -0.00002 -0.00122 0.00065 -0.00057 2.89867 D111 3.10230 0.00001 0.00461 0.00140 0.00602 3.10832 D112 1.14043 -0.00002 0.00388 0.00170 0.00557 1.14600 D113 -1.03872 0.00003 0.00432 0.00134 0.00567 -1.03306 D114 -2.58006 0.00008 -0.00615 -0.00009 -0.00625 -2.58631 D115 0.76149 -0.00007 0.00053 -0.00093 -0.00040 0.76109 D116 -0.56219 0.00007 -0.00659 -0.00025 -0.00685 -0.56904 D117 2.77936 -0.00008 0.00009 -0.00109 -0.00100 2.77836 D118 1.53288 0.00007 -0.00619 -0.00006 -0.00626 1.52663 D119 -1.40875 -0.00008 0.00049 -0.00090 -0.00041 -1.40915 D120 -0.53993 -0.00001 0.00108 -0.00099 0.00008 -0.53985 D121 -2.67132 -0.00003 0.00176 -0.00091 0.00085 -2.67047 D122 1.51162 0.00003 0.00107 -0.00098 0.00009 1.51171 D123 2.89387 -0.00006 -0.03578 -0.01877 -0.05455 2.83931 D124 -0.25789 -0.00010 -0.03887 -0.02131 -0.06018 -0.31807 D125 0.71163 -0.00002 -0.03811 -0.01995 -0.05807 0.65356 D126 -2.44012 -0.00007 -0.04121 -0.02249 -0.06370 -2.50383 D127 -1.35116 -0.00006 -0.03927 -0.02054 -0.05981 -1.41097 D128 1.78027 -0.00011 -0.04237 -0.02308 -0.06544 1.71483 D129 2.89503 -0.00001 -0.00714 -0.00162 -0.00877 2.88626 D130 -1.34919 -0.00000 -0.00700 -0.00196 -0.00896 -1.35816 D131 -1.21944 -0.00003 -0.00544 -0.00062 -0.00605 -1.22549 D132 0.81953 -0.00002 -0.00529 -0.00096 -0.00625 0.81328 D133 0.83274 0.00001 -0.00587 -0.00076 -0.00662 0.82611 D134 2.87170 0.00002 -0.00572 -0.00110 -0.00682 2.86488 D135 3.11636 -0.00005 -0.00541 -0.00277 -0.00818 3.10819 D136 -0.01515 -0.00000 -0.00233 -0.00024 -0.00258 -0.01773 Item Value Threshold Converged? Maximum Force 0.000274 0.002500 YES RMS Force 0.000050 0.001667 YES Maximum Displacement 0.143571 0.010000 NO RMS Displacement 0.014985 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.471917 0.000000 3 C 6.401217 4.370170 0.000000 4 C 3.339831 10.082014 6.117575 0.000000 5 C 2.870643 9.030948 5.419016 1.529327 0.000000 6 C 2.834430 7.280284 4.874929 4.285797 2.902099 7 C 8.085603 2.672613 2.123844 8.204882 7.441370 8 C 9.343485 2.310031 3.523410 9.593421 8.842311 9 C 7.592155 2.226460 2.210705 7.899801 6.917459 10 C 4.206043 6.497885 4.241823 4.710732 3.235287 11 C 5.395756 5.866730 4.780651 6.245349 4.752268 12 C 6.068426 4.336059 3.803134 6.879327 5.506442 13 C 5.936353 4.397488 2.548769 6.060081 4.841934 14 C 4.796513 10.875796 6.855520 1.543156 2.509304 15 C 5.625525 12.122616 7.943050 2.505095 3.854957 16 N 10.108371 3.532224 4.290193 10.236618 9.647536 17 N 5.599357 10.133524 6.130839 2.466329 2.911390 18 N 9.958262 1.333026 4.438934 10.437174 9.537750 19 N 8.341179 1.343220 3.529920 8.906864 7.789061 20 N 7.416522 4.034896 1.307173 7.195424 6.623993 21 N 6.444577 3.572083 1.391190 6.545550 5.553237 22 O 6.403157 6.385980 5.497603 6.767428 5.277195 23 O 7.415982 3.920843 4.642378 8.161987 6.767923 24 O 6.917166 12.766823 8.575611 3.684500 4.882135 25 O 5.423422 12.611440 8.412687 2.789907 4.277755 26 O 4.632637 5.669077 2.835140 4.668503 3.429099 27 S 1.824509 8.039627 4.727104 2.786620 1.839813 28 H 1.092510 9.212825 6.504195 4.363555 3.820217 29 H 1.092431 10.067219 7.130519 3.549966 2.968953 30 H 1.091600 10.125783 6.762502 3.056747 3.120009 31 H 10.202006 1.086889 5.403416 10.955946 9.830453 32 H 5.779259 5.430887 1.080306 5.131515 4.569097 33 H 3.598766 9.716298 5.577095 1.097576 2.169830 34 H 3.019398 10.854573 6.974547 1.092477 2.191236 35 H 2.989893 9.581110 6.261845 2.199313 1.095105 36 H 3.802422 8.419894 4.779915 2.157856 1.094361 37 H 2.810084 8.189174 5.949165 4.495150 3.120272 38 H 3.086859 6.804857 4.817083 5.081609 3.824105 39 H 4.484687 7.301392 4.865100 4.412798 2.922887 40 H 5.308563 6.362003 5.602636 6.688207 5.187737 41 H 5.767234 4.191508 3.806301 7.011615 5.703874 42 H 6.683936 4.685492 3.058185 6.384912 5.182626 43 H 4.971863 11.340557 7.522256 2.162765 2.713880 44 H 11.046799 3.829066 5.275052 11.244027 10.638677 45 H 9.908879 4.354303 4.113198 9.830734 9.380390 46 H 6.478472 10.764061 6.876487 3.346557 3.740852 47 H 5.959928 10.019685 5.854786 2.822360 3.463044 48 H 7.229638 5.886484 5.675137 7.657693 6.181303 49 H 7.926053 2.939366 4.364947 8.636603 7.319417 50 H 7.483175 13.585387 9.334960 4.373162 5.685101 6 7 8 9 10 6 C 0.000000 7 C 6.379454 0.000000 8 C 7.644940 1.414530 0.000000 9 C 5.516730 1.395141 2.384218 0.000000 10 C 1.530039 5.722344 7.010937 4.716957 0.000000 11 C 2.562136 5.760109 6.876496 4.516843 1.543193 12 C 3.370547 4.374574 5.398010 3.067466 2.410417 13 C 3.496430 3.620004 4.867796 2.529229 2.336580 14 C 5.406610 8.978438 10.376944 8.677623 5.512486 15 C 6.736318 10.055927 11.423417 9.901885 6.976423 16 N 8.669678 2.421212 1.345140 3.643435 8.122096 17 N 5.554217 8.224212 9.606910 7.951266 5.272626 18 N 8.016511 2.377546 1.349596 2.676479 7.318595 19 N 6.029457 2.444218 2.819274 1.344784 5.173612 20 N 6.048897 1.383620 2.562361 2.293744 5.491935 21 N 4.392573 2.208164 3.529958 1.384848 3.550488 22 O 3.643558 6.453423 7.538408 5.170193 2.382241 23 O 4.662960 4.720678 5.488324 3.325557 3.608843 24 O 7.779443 10.669467 12.019353 10.554393 7.822031 25 O 7.017117 10.494766 11.839178 10.396645 7.491061 26 O 2.403363 4.480055 5.835450 3.646310 1.436393 27 S 1.849457 6.540598 7.870960 6.028372 2.793950 28 H 2.998539 7.976151 9.144384 7.484725 4.485305 29 H 2.984288 8.837883 10.117074 8.220048 4.318891 30 H 3.800658 8.515264 9.772836 8.175024 5.062249 31 H 7.901148 3.759265 3.273271 3.213506 7.103887 32 H 4.544522 3.178616 4.555491 3.236915 4.008737 33 H 4.577184 7.646162 9.002003 7.514022 4.980689 34 H 4.637060 9.016886 10.385949 8.706534 5.335795 35 H 2.945497 8.217207 9.609571 7.553345 3.336150 36 H 3.091047 6.824936 8.238317 6.285606 2.888458 37 H 1.094428 7.440095 8.689102 6.517897 2.185188 38 H 1.094567 6.053746 7.218477 5.206654 2.184362 39 H 2.169024 6.477047 7.796351 5.494385 1.094988 40 H 2.615296 6.462424 7.501196 5.217154 2.212006 41 H 3.304416 4.206959 5.156705 3.019247 2.827021 42 H 4.207540 4.054191 5.239116 2.993673 2.813543 43 H 5.478282 9.626099 11.037678 9.188118 5.573738 44 H 9.570368 3.322870 2.035846 4.419667 9.011199 45 H 8.683178 2.641589 2.050673 4.010912 8.187070 46 H 6.327203 8.926176 10.292649 8.623735 5.923492 47 H 6.007920 7.924264 9.270492 7.822809 5.728612 48 H 4.416789 6.321344 7.274162 4.975465 3.165092 49 H 5.283204 4.033174 4.638034 2.667967 4.283373 50 H 8.580817 11.414191 12.744271 11.366072 8.708693 11 12 13 14 15 11 C 0.000000 12 C 1.541038 0.000000 13 C 2.379573 1.545611 0.000000 14 C 7.000592 7.694413 6.750637 0.000000 15 C 8.486924 9.128129 8.140478 1.538499 0.000000 16 N 8.117279 6.670486 6.034849 11.005533 11.924074 17 N 6.685113 7.225163 6.098840 1.460392 2.546458 18 N 6.894909 5.358155 5.159213 11.234930 12.375588 19 N 4.558790 3.030225 3.086018 9.686248 10.984943 20 N 5.897741 4.735905 3.650990 7.935828 8.906900 21 N 3.695853 2.520035 1.451219 7.306011 8.557198 22 O 1.406720 2.421408 2.976379 7.245469 8.778396 23 O 2.386785 1.392929 2.484606 8.867136 10.331606 24 O 9.290212 9.906914 8.820051 2.383161 1.347141 25 O 9.021215 9.646822 8.731878 2.439522 1.209879 26 O 2.401655 2.351698 1.431879 5.455615 6.845205 27 S 4.185154 4.691777 4.273526 4.156887 5.288548 28 H 5.462061 6.003115 6.062349 5.850292 6.662706 29 H 5.433644 6.350299 6.336112 4.821206 5.694375 30 H 6.350873 6.940444 6.639155 4.529893 5.086374 31 H 6.269687 4.792887 5.112964 11.749052 13.039942 32 H 4.873448 4.206308 2.838731 5.832622 6.878316 33 H 6.517070 6.914868 5.966282 2.159950 2.778331 34 H 6.834410 7.552373 6.879603 2.159722 2.635897 35 H 4.716856 5.736387 5.296551 2.876125 4.217026 36 H 4.383880 5.026183 4.161055 2.670285 4.139861 37 H 2.963889 4.091570 4.400139 5.543111 6.855609 38 H 2.740689 3.198889 3.588662 6.320346 7.577512 39 H 2.154421 3.238830 2.988194 4.955840 6.474752 40 H 1.100960 2.199970 3.338908 7.555279 9.010470 41 H 2.183637 1.101743 2.158767 8.006239 9.370357 42 H 2.753999 2.176695 1.097125 6.839174 8.259801 43 H 6.983608 7.868479 7.065307 1.099621 2.117652 44 H 8.905919 7.419507 6.887629 12.011798 12.929380 45 H 8.368385 7.001712 6.188927 10.564415 11.385633 46 H 7.250283 7.849571 6.725699 2.049030 2.852691 47 H 7.147430 7.493712 6.241151 2.053086 2.690888 48 H 1.919548 2.392807 3.146213 8.134053 9.664876 49 H 3.242291 1.922083 2.681308 9.366590 10.788380 50 H 10.195550 10.796629 9.705636 3.227384 1.885149 16 17 18 19 20 16 N 0.000000 17 N 10.230981 0.000000 18 N 2.318541 10.467301 0.000000 19 N 4.163347 8.972428 2.407927 0.000000 20 N 3.078933 7.190550 3.720398 3.589318 0.000000 21 N 4.629003 6.609262 4.039977 2.459259 2.260241 22 O 8.805363 6.779060 7.481121 5.095262 6.624149 23 O 6.825997 8.287895 5.136680 2.746315 5.383362 24 O 12.480917 2.794910 12.991845 11.647167 9.499538 25 O 12.287042 3.612668 12.821218 11.501000 9.320620 26 O 6.872193 4.979736 6.313768 4.389404 4.113268 27 S 8.682059 4.507573 8.522147 6.864358 5.841104 28 H 9.905279 6.579800 9.693514 8.152771 7.422962 29 H 10.956730 5.720072 10.657682 8.878013 8.225220 30 H 10.423513 5.482899 10.500291 9.035745 7.705668 31 H 4.373322 11.014840 2.055542 2.063379 5.120672 32 H 5.203524 5.127349 5.515605 4.515689 2.125248 33 H 9.534107 2.714547 9.941398 8.621351 6.536665 34 H 11.015743 3.399100 11.217690 9.683684 8.023249 35 H 10.494523 3.433987 10.202228 8.293752 7.508870 36 H 9.066357 2.476769 8.929675 7.171559 6.020370 37 H 9.739402 5.866492 8.996673 6.926530 7.137096 38 H 8.238300 6.472834 7.525879 5.637748 5.855507 39 H 8.891532 4.671405 8.129060 5.962246 6.158564 40 H 8.745725 7.418098 7.430591 5.126639 6.664480 41 H 6.383285 7.669296 5.128675 3.009748 4.604594 42 H 6.399396 6.009254 5.476239 3.418971 4.103613 43 H 11.754804 2.067985 11.807802 10.096929 8.676059 44 H 1.009699 11.222399 2.502437 4.710564 4.082553 45 H 1.008745 9.791964 3.238132 4.780296 2.813475 46 H 10.924642 1.017531 11.124024 9.599495 7.926088 47 H 9.777373 1.019491 10.225827 8.936917 6.789586 48 H 8.580382 7.585151 7.059892 4.669361 6.684462 49 H 5.983047 8.723031 4.181846 1.833435 4.889175 50 H 13.140871 3.740305 13.759447 12.490768 10.201393 21 22 23 24 25 21 N 0.000000 22 O 4.397534 0.000000 23 O 3.257186 2.638331 0.000000 24 O 9.227801 9.425719 11.029420 0.000000 25 O 9.074039 9.457858 10.918461 2.259581 0.000000 26 O 2.331683 3.177100 3.597093 7.621575 7.384321 27 S 4.785037 5.153394 6.066650 6.429949 5.425307 28 H 6.471926 6.616023 7.325357 7.960449 6.406015 29 H 7.043157 6.296536 7.632847 6.955967 5.543346 30 H 7.011112 7.328070 8.313381 6.419810 4.693306 31 H 4.490491 6.695706 4.105087 13.689901 13.542224 32 H 2.153640 5.566421 5.212697 7.511459 7.353745 33 H 6.207963 7.147920 8.221600 3.891741 2.928000 34 H 7.375263 7.427948 8.866365 3.955530 2.491200 35 H 6.208193 5.108526 6.927420 5.209097 4.642409 36 H 4.901867 4.747898 6.208672 4.942080 4.789341 37 H 5.418438 3.836005 5.251796 7.916920 7.105730 38 H 4.266971 4.051179 4.483305 8.666212 7.759548 39 H 4.275388 2.361019 4.240441 7.222016 7.106798 40 H 4.517154 2.079905 2.876160 9.901503 9.447200 41 H 2.637631 3.354601 2.083595 10.250816 9.763372 42 H 2.101715 2.802512 2.634317 8.793582 8.980118 43 H 7.804183 7.098402 8.987638 2.767810 2.962767 44 H 5.518557 9.564058 7.442965 13.473637 13.290535 45 H 4.747574 9.076098 7.313035 11.908838 11.722357 46 H 7.303909 7.163438 8.817341 2.654571 4.039467 47 H 6.530982 7.325999 8.566096 2.826859 3.656136 48 H 4.446788 0.976662 2.067580 10.280068 10.358721 49 H 2.993660 3.576655 0.995010 11.470121 11.360249 50 H 10.053539 10.372205 11.944526 0.976850 2.317661 26 27 28 29 30 26 O 0.000000 27 S 2.908419 0.000000 28 H 4.901831 2.391637 0.000000 29 H 5.028659 2.436541 1.797798 0.000000 30 H 5.297423 2.393972 1.780668 1.797802 0.000000 31 H 6.431301 8.827370 9.898235 10.738710 10.917795 32 H 2.599444 4.071381 6.027740 6.507882 6.038780 33 H 4.637222 2.877878 4.484699 4.097231 3.176934 34 H 5.457230 3.111295 4.065825 3.122570 2.514400 35 H 3.935451 2.414987 3.954908 2.678891 3.395188 36 H 2.837578 2.373451 4.644313 3.955751 4.107402 37 H 3.355251 2.428493 3.029667 2.554716 3.849405 38 H 2.773217 2.366679 2.854201 3.419082 4.063088 39 H 2.078033 3.132385 4.975005 4.408839 5.273973 40 H 3.264712 4.432471 5.225190 5.252413 6.344807 41 H 2.711877 4.553577 5.520636 6.159586 6.634081 42 H 2.078850 4.972888 6.926537 6.988290 7.365584 43 H 5.774331 4.494140 6.054784 4.750677 4.829783 44 H 7.797715 9.646745 10.801947 11.893436 11.376135 45 H 6.862252 8.484495 9.764383 10.797729 10.125446 46 H 5.699430 5.427036 7.483339 6.493125 6.380263 47 H 5.193599 4.802872 6.883360 6.243628 5.738603 48 H 3.728021 5.953508 7.359175 7.172427 8.165728 49 H 3.976474 6.524715 7.783326 8.253629 8.769099 50 H 8.492483 7.143803 8.508097 7.538855 6.876470 31 32 33 34 35 31 H 0.000000 32 H 6.447990 0.000000 33 H 10.648745 4.553307 0.000000 34 H 11.710581 6.018687 1.762508 0.000000 35 H 10.303213 5.489282 3.094202 2.518929 0.000000 36 H 9.229239 3.931467 2.549816 3.080678 1.790728 37 H 8.735204 5.589052 5.001183 4.671616 2.773520 38 H 7.391404 4.667332 5.218079 5.363170 3.963277 39 H 7.896101 4.488631 4.861615 5.081933 2.824477 40 H 6.661366 5.713202 7.019299 7.128621 5.015164 41 H 4.670411 4.272344 6.962383 7.590101 5.993492 42 H 5.335216 3.289182 6.356910 7.284660 5.574658 43 H 12.153903 6.551858 3.061825 2.510184 2.640477 44 H 4.477667 6.205220 10.541674 12.018176 11.470860 45 H 5.271362 4.884242 9.056978 10.609896 10.291307 46 H 11.618140 5.910798 3.689035 4.171958 4.066580 47 H 10.955416 4.815858 2.664069 3.763017 4.185048 48 H 6.072064 5.913032 7.973923 8.344773 6.066379 49 H 3.126654 5.107705 8.578652 9.373160 7.596308 50 H 14.528365 8.260573 4.495292 4.476608 6.012497 36 37 38 39 40 36 H 0.000000 37 H 3.498375 0.000000 38 H 4.031371 1.789113 0.000000 39 H 2.458005 2.445340 3.080517 0.000000 40 H 5.027585 2.738485 2.565774 2.829005 0.000000 41 H 5.383998 4.087270 2.786212 3.838722 2.432051 42 H 4.339956 4.992448 4.482856 3.107015 3.823067 43 H 2.945413 5.412834 6.472985 4.867725 7.469056 44 H 10.053714 10.627966 9.097395 9.793206 9.499679 45 H 8.810630 9.771783 8.314184 8.911228 9.042227 46 H 3.264128 6.560300 7.294539 5.194702 8.008555 47 H 3.005045 6.457930 6.827435 5.269124 7.927853 48 H 5.605663 4.671810 4.656625 3.284523 2.475436 49 H 6.726341 5.985477 4.998353 4.983243 3.737608 50 H 5.828021 8.704933 9.432768 8.141943 10.780513 41 42 43 44 45 41 H 0.000000 42 H 3.059796 0.000000 43 H 8.247073 7.093314 0.000000 44 H 7.119518 7.217373 12.756000 0.000000 45 H 6.729384 6.555926 11.376454 1.746004 0.000000 46 H 8.389889 6.493074 2.281912 11.900800 10.491540 47 H 7.880137 6.181780 2.918950 10.765113 9.258657 48 H 3.367299 2.877755 8.022343 9.266816 8.946458 49 H 2.309515 2.870084 9.583363 6.541706 6.543595 50 H 11.096217 9.712842 3.595731 14.129510 12.523467 46 47 48 49 50 46 H 0.000000 47 H 1.626334 0.000000 48 H 7.951384 8.075724 0.000000 49 H 9.279788 8.895618 2.999841 0.000000 50 H 3.613247 3.659978 11.232195 12.368717 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.017275 1.447389 2.956384 2 6 0 -5.789759 -0.164979 -0.134513 3 6 0 -1.690807 -1.678217 -0.050296 4 6 0 4.270484 -0.410878 0.480343 5 6 0 3.198364 0.644701 0.206205 6 6 0 0.962469 2.226317 1.166123 7 6 0 -3.790092 -1.911524 0.171705 8 6 0 -5.129992 -2.321748 0.364787 9 6 0 -3.601016 -0.571674 -0.168103 10 6 0 0.316633 2.055097 -0.210321 11 6 0 -0.869216 3.014951 -0.442456 12 6 0 -2.093056 2.098260 -0.250901 13 6 0 -1.539656 0.757639 -0.785128 14 6 0 5.051216 -0.701949 -0.818528 15 6 0 6.240068 -1.620138 -0.486058 16 7 0 -5.460943 -3.578555 0.711642 17 7 0 4.144441 -1.173031 -1.861882 18 7 0 -6.114683 -1.413407 0.201360 19 7 0 -4.565920 0.349169 -0.339723 20 7 0 -2.584187 -2.586088 0.243547 21 7 0 -2.229906 -0.417795 -0.287188 22 8 0 -0.798317 3.465602 -1.773150 23 8 0 -3.165760 2.627625 -0.964573 24 8 0 6.727690 -2.206454 -1.596575 25 8 0 6.694200 -1.785212 0.623141 26 8 0 -0.191937 0.714975 -0.303348 27 16 0 2.005198 0.762258 1.601715 28 1 0 2.340761 1.699230 3.776435 29 1 0 3.565463 2.331156 2.621942 30 1 0 3.704976 0.665824 3.284735 31 1 0 -6.620280 0.524756 -0.260322 32 1 0 -0.623813 -1.840169 -0.098821 33 1 0 3.806815 -1.343661 0.826177 34 1 0 4.975561 -0.095298 1.252860 35 1 0 3.618015 1.641425 0.033899 36 1 0 2.598589 0.341663 -0.657545 37 1 0 1.589139 3.122509 1.209681 38 1 0 0.211449 2.263651 1.961517 39 1 0 1.055240 2.223673 -1.000915 40 1 0 -0.875769 3.855650 0.268386 41 1 0 -2.314212 1.974137 0.821256 42 1 0 -1.543300 0.766125 -1.882214 43 1 0 5.495323 0.236665 -1.180383 44 1 0 -6.437359 -3.829674 0.766802 45 1 0 -4.755001 -4.296786 0.769590 46 1 0 4.601480 -1.134719 -2.770187 47 1 0 3.903649 -2.152034 -1.710439 48 1 0 -1.720349 3.633645 -2.047900 49 1 0 -3.919918 1.990888 -0.838650 50 1 0 7.494266 -2.748632 -1.327056 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2705021 0.0764774 0.0670523 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2733.0132713720 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02397394 A.U. after 11 cycles Convg = 0.5814D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000291656 RMS 0.000061881 Step number 28 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.54D+00 RLast= 1.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00032 0.00126 0.00243 0.00268 0.00303 Eigenvalues --- 0.00349 0.00406 0.00538 0.00620 0.00689 Eigenvalues --- 0.00889 0.01332 0.01416 0.01907 0.02106 Eigenvalues --- 0.02224 0.02228 0.02341 0.02381 0.02429 Eigenvalues --- 0.02754 0.02809 0.03045 0.03282 0.03504 Eigenvalues --- 0.03808 0.03874 0.04018 0.04027 0.04219 Eigenvalues --- 0.04245 0.04337 0.04374 0.04402 0.04718 Eigenvalues --- 0.04850 0.04999 0.05089 0.05214 0.05328 Eigenvalues --- 0.05521 0.05557 0.05751 0.06139 0.06305 Eigenvalues --- 0.06508 0.06698 0.07220 0.07449 0.07722 Eigenvalues --- 0.07784 0.07885 0.09132 0.09309 0.09967 Eigenvalues --- 0.11562 0.11942 0.12674 0.12789 0.13811 Eigenvalues --- 0.14044 0.14741 0.15686 0.15939 0.15987 Eigenvalues --- 0.16000 0.16001 0.16003 0.16021 0.16041 Eigenvalues --- 0.16081 0.16306 0.16613 0.16976 0.17577 Eigenvalues --- 0.17984 0.18687 0.19175 0.20416 0.20945 Eigenvalues --- 0.22211 0.22560 0.23031 0.23703 0.23934 Eigenvalues --- 0.24313 0.24960 0.25010 0.25046 0.25209 Eigenvalues --- 0.25736 0.25971 0.26116 0.26779 0.27019 Eigenvalues --- 0.27912 0.28473 0.28805 0.29542 0.29661 Eigenvalues --- 0.33978 0.34164 0.34333 0.34380 0.34428 Eigenvalues --- 0.34432 0.34501 0.34639 0.34707 0.34758 Eigenvalues --- 0.34834 0.34873 0.34889 0.35014 0.35266 Eigenvalues --- 0.36422 0.37587 0.38807 0.39239 0.39930 Eigenvalues --- 0.41589 0.41837 0.43170 0.44014 0.44042 Eigenvalues --- 0.44095 0.44667 0.47343 0.50067 0.50932 Eigenvalues --- 0.51295 0.51612 0.52926 0.53864 0.54148 Eigenvalues --- 0.55276 0.55808 0.61235 0.63218 0.64764 Eigenvalues --- 0.72810 0.81867 0.85569 0.988891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.461 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.43751 -1.44686 -1.50783 0.94284 1.49476 DIIS coeff's: -0.60708 -0.35403 0.12885 -0.06887 -0.04014 DIIS coeff's: 0.02761 -0.01162 0.00161 -0.00108 0.00090 DIIS coeff's: -0.00313 0.00655 Cosine: 0.576 > 0.500 Length: 3.858 GDIIS step was calculated using 17 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01462465 RMS(Int)= 0.00031371 Iteration 2 RMS(Cart)= 0.00037616 RMS(Int)= 0.00002878 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00002878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44782 -0.00009 -0.00097 0.00030 -0.00067 3.44715 R2 2.06454 0.00003 0.00010 -0.00002 0.00009 2.06463 R3 2.06440 0.00001 0.00006 -0.00003 0.00004 2.06443 R4 2.06283 0.00001 0.00002 0.00000 0.00002 2.06285 R5 2.51905 0.00004 -0.00003 0.00005 0.00001 2.51907 R6 2.53832 -0.00003 0.00008 -0.00014 -0.00006 2.53825 R7 2.05392 0.00009 0.00026 -0.00009 0.00018 2.05410 R8 2.47020 0.00005 -0.00004 -0.00001 -0.00004 2.47016 R9 2.62897 0.00000 0.00013 -0.00011 0.00001 2.62898 R10 2.04148 0.00006 0.00015 -0.00004 0.00011 2.04159 R11 2.89001 -0.00006 -0.00054 0.00008 -0.00046 2.88955 R12 2.91614 -0.00003 0.00093 0.00031 0.00123 2.91738 R13 2.07412 0.00003 0.00017 0.00000 0.00017 2.07429 R14 2.06448 0.00001 -0.00013 0.00006 -0.00007 2.06441 R15 3.47674 -0.00028 -0.00112 0.00002 -0.00109 3.47565 R16 2.06945 0.00006 0.00031 -0.00017 0.00014 2.06959 R17 2.06804 0.00002 0.00003 0.00005 0.00008 2.06813 R18 2.89135 0.00011 -0.00038 0.00025 -0.00013 2.89122 R19 3.49497 -0.00004 -0.00073 0.00022 -0.00051 3.49446 R20 2.06817 -0.00004 0.00000 -0.00005 -0.00005 2.06812 R21 2.06843 -0.00000 -0.00008 0.00009 0.00001 2.06844 R22 2.67307 0.00002 -0.00007 -0.00004 -0.00011 2.67297 R23 2.63643 -0.00001 0.00005 0.00010 0.00016 2.63659 R24 2.61466 -0.00004 -0.00004 -0.00005 -0.00008 2.61458 R25 2.54195 0.00006 0.00042 0.00009 0.00052 2.54246 R26 2.55037 -0.00003 -0.00001 -0.00011 -0.00011 2.55025 R27 2.54127 -0.00005 0.00019 -0.00011 0.00008 2.54136 R28 2.61698 0.00001 -0.00010 -0.00003 -0.00013 2.61685 R29 2.91621 0.00011 0.00152 -0.00016 0.00136 2.91758 R30 2.71439 0.00003 -0.00139 0.00036 -0.00102 2.71337 R31 2.06923 0.00009 0.00025 0.00008 0.00033 2.06956 R32 2.91214 0.00010 0.00078 0.00028 0.00107 2.91321 R33 2.65831 -0.00004 -0.00025 -0.00015 -0.00040 2.65792 R34 2.08051 0.00001 -0.00009 0.00003 -0.00007 2.08045 R35 2.92078 0.00012 -0.00027 -0.00006 -0.00034 2.92044 R36 2.63225 -0.00013 -0.00037 0.00012 -0.00026 2.63200 R37 2.08199 0.00002 -0.00003 -0.00007 -0.00010 2.08189 R38 2.74241 -0.00004 0.00021 -0.00008 0.00012 2.74253 R39 2.70586 0.00004 -0.00038 0.00018 -0.00021 2.70565 R40 2.07327 -0.00006 0.00008 -0.00000 0.00008 2.07334 R41 2.90734 0.00007 0.00055 0.00012 0.00068 2.90802 R42 2.75974 -0.00002 -0.00140 -0.00035 -0.00176 2.75799 R43 2.07798 0.00000 0.00021 0.00006 0.00027 2.07825 R44 2.54573 -0.00001 0.00006 -0.00015 -0.00010 2.54563 R45 2.28634 0.00018 0.00014 -0.00005 0.00009 2.28643 R46 1.90805 0.00011 0.00026 -0.00002 0.00024 1.90829 R47 1.90625 0.00011 0.00027 -0.00001 0.00026 1.90651 R48 1.92286 0.00003 -0.00014 0.00002 -0.00012 1.92273 R49 1.92656 0.00004 -0.00020 0.00001 -0.00019 1.92637 R50 1.84562 0.00029 0.00012 -0.00001 0.00011 1.84573 R51 1.88030 -0.00008 0.00031 -0.00012 0.00019 1.88049 R52 1.84598 0.00025 0.00015 0.00003 0.00019 1.84617 A1 1.87589 0.00001 -0.00031 0.00024 -0.00007 1.87583 A2 1.93354 0.00003 0.00040 -0.00004 0.00036 1.93390 A3 1.87962 0.00001 0.00040 -0.00011 0.00030 1.87992 A4 1.93269 -0.00002 -0.00023 0.00001 -0.00022 1.93247 A5 1.90644 -0.00002 -0.00015 -0.00002 -0.00017 1.90627 A6 1.93390 -0.00001 -0.00011 -0.00008 -0.00019 1.93371 A7 2.23834 0.00002 0.00002 0.00019 0.00021 2.23855 A8 2.02331 -0.00000 0.00005 -0.00006 -0.00002 2.02330 A9 2.02153 -0.00001 -0.00006 -0.00012 -0.00019 2.02134 A10 1.98524 0.00000 -0.00013 0.00009 -0.00006 1.98518 A11 2.19075 -0.00000 0.00033 -0.00013 0.00021 2.19097 A12 2.10704 0.00000 -0.00020 0.00006 -0.00013 2.10690 A13 1.91133 -0.00001 -0.00045 0.00012 -0.00033 1.91101 A14 1.92508 -0.00001 -0.00076 -0.00019 -0.00095 1.92413 A15 1.96040 -0.00002 0.00079 -0.00004 0.00076 1.96115 A16 1.89509 0.00002 -0.00032 0.00047 0.00016 1.89525 A17 1.89985 0.00002 -0.00053 -0.00062 -0.00115 1.89870 A18 1.87060 0.00001 0.00126 0.00026 0.00152 1.87212 A19 1.94205 -0.00007 0.00051 -0.00020 0.00031 1.94236 A20 1.96902 -0.00002 0.00005 -0.00030 -0.00024 1.96877 A21 1.91194 0.00008 0.00001 0.00003 0.00004 1.91198 A22 1.88568 0.00006 0.00049 -0.00029 0.00020 1.88588 A23 1.83478 -0.00002 -0.00039 0.00053 0.00014 1.83493 A24 1.91545 -0.00004 -0.00072 0.00028 -0.00044 1.91500 A25 1.94043 -0.00007 0.00024 0.00005 0.00030 1.94073 A26 1.94888 0.00002 -0.00110 0.00036 -0.00075 1.94813 A27 1.94757 0.00003 -0.00030 0.00013 -0.00017 1.94740 A28 1.89233 0.00003 0.00052 -0.00016 0.00036 1.89268 A29 1.81594 0.00002 0.00027 -0.00022 0.00005 1.81599 A30 1.91349 -0.00002 0.00052 -0.00021 0.00030 1.91380 A31 2.02654 -0.00001 0.00004 0.00003 0.00007 2.02661 A32 2.31461 -0.00003 -0.00013 -0.00008 -0.00021 2.31440 A33 1.94201 0.00004 0.00009 0.00005 0.00014 1.94215 A34 2.14030 -0.00003 -0.00014 0.00002 -0.00013 2.14017 A35 2.07078 0.00001 0.00015 -0.00008 0.00007 2.07084 A36 2.07209 0.00002 -0.00001 0.00006 0.00005 2.07214 A37 2.20366 0.00001 -0.00018 0.00006 -0.00011 2.20355 A38 1.83572 -0.00002 -0.00013 -0.00006 -0.00021 1.83552 A39 2.24380 0.00001 0.00030 0.00001 0.00032 2.24412 A40 1.97152 0.00018 0.00041 0.00005 0.00046 1.97198 A41 1.88822 -0.00012 -0.00031 0.00002 -0.00029 1.88792 A42 1.92578 -0.00001 -0.00025 0.00031 0.00006 1.92585 A43 1.87391 0.00000 0.00108 -0.00052 0.00057 1.87447 A44 1.89017 -0.00010 -0.00208 0.00006 -0.00202 1.88815 A45 1.91314 0.00005 0.00126 0.00006 0.00131 1.91445 A46 1.79423 -0.00002 -0.00035 0.00038 0.00003 1.79426 A47 1.87845 0.00005 0.00073 -0.00046 0.00027 1.87872 A48 1.96320 -0.00002 -0.00027 -0.00018 -0.00044 1.96275 A49 1.92642 -0.00002 0.00046 0.00040 0.00086 1.92728 A50 1.94900 0.00002 -0.00072 0.00029 -0.00043 1.94857 A51 1.94597 -0.00002 0.00016 -0.00038 -0.00022 1.94575 A52 1.76058 0.00001 0.00083 -0.00010 0.00074 1.76132 A53 1.89847 -0.00001 0.00034 0.00037 0.00071 1.89917 A54 1.92559 0.00002 -0.00086 0.00040 -0.00047 1.92512 A55 2.01338 0.00000 -0.00054 -0.00002 -0.00056 2.01282 A56 1.88653 -0.00006 -0.00042 -0.00029 -0.00072 1.88581 A57 1.96798 0.00004 0.00062 -0.00029 0.00033 1.96831 A58 1.99725 0.00007 -0.00020 0.00016 -0.00004 1.99721 A59 1.81991 -0.00002 -0.00030 -0.00037 -0.00067 1.81924 A60 1.91530 0.00006 0.00082 -0.00047 0.00035 1.91565 A61 1.88399 0.00003 -0.00001 0.00016 0.00015 1.88414 A62 1.92601 -0.00013 -0.00059 0.00032 -0.00027 1.92574 A63 1.91751 -0.00001 0.00031 0.00019 0.00050 1.91801 A64 1.89825 0.00001 -0.00081 -0.00101 -0.00181 1.89644 A65 1.92628 -0.00005 -0.00003 0.00044 0.00041 1.92669 A66 1.89685 -0.00000 -0.00160 -0.00067 -0.00226 1.89459 A67 2.02826 0.00004 0.00357 0.00127 0.00484 2.03310 A68 1.84258 -0.00001 -0.00240 -0.00071 -0.00311 1.83947 A69 1.86608 0.00002 0.00085 0.00055 0.00139 1.86747 A70 1.94047 0.00006 0.00144 0.00084 0.00229 1.94276 A71 2.17681 -0.00013 -0.00149 -0.00100 -0.00248 2.17433 A72 2.16579 0.00008 -0.00002 0.00016 0.00015 2.16594 A73 2.07646 0.00001 -0.00073 -0.00025 -0.00071 2.07574 A74 2.10352 -0.00001 -0.00097 -0.00016 -0.00087 2.10265 A75 2.09040 0.00001 -0.00076 -0.00030 -0.00079 2.08961 A76 1.92485 0.00001 0.00083 0.00008 0.00090 1.92576 A77 1.92867 -0.00007 0.00040 -0.00031 0.00009 1.92877 A78 1.84923 0.00002 -0.00036 -0.00038 -0.00074 1.84849 A79 2.07487 -0.00003 -0.00010 -0.00003 -0.00013 2.07474 A80 1.95211 0.00000 0.00008 -0.00016 -0.00008 1.95203 A81 1.81871 -0.00003 0.00004 -0.00007 -0.00003 1.81868 A82 1.84248 0.00000 0.00017 0.00002 0.00021 1.84269 A83 2.22426 -0.00020 -0.00002 -0.00003 0.00001 2.22427 A84 2.20238 0.00022 0.00116 0.00026 0.00149 2.20387 A85 1.84798 -0.00009 -0.00001 -0.00024 -0.00024 1.84774 A86 1.85007 0.00015 -0.00009 -0.00004 -0.00013 1.84994 A87 1.87357 0.00003 -0.00044 -0.00038 -0.00082 1.87275 A88 1.90418 0.00004 -0.00104 0.00031 -0.00074 1.90344 A89 1.80023 0.00003 0.00052 0.00003 0.00055 1.80078 A90 1.76232 -0.00004 0.00017 -0.00001 0.00016 1.76248 A91 1.81066 0.00013 0.00022 0.00013 0.00035 1.81102 D1 2.98420 0.00006 -0.00112 0.00068 -0.00044 2.98376 D2 1.11521 -0.00007 -0.00155 0.00053 -0.00102 1.11419 D3 0.87059 0.00006 -0.00088 0.00054 -0.00035 0.87025 D4 -0.99840 -0.00007 -0.00131 0.00039 -0.00092 -0.99932 D5 -1.24687 0.00004 -0.00124 0.00072 -0.00052 -1.24739 D6 -3.11587 -0.00009 -0.00167 0.00058 -0.00109 -3.11696 D7 -0.00493 0.00001 0.00127 -0.00044 0.00083 -0.00410 D8 3.13446 0.00003 0.00027 0.00024 0.00050 3.13496 D9 0.00171 0.00001 -0.00035 0.00019 -0.00016 0.00155 D10 -3.13768 -0.00001 0.00066 -0.00049 0.00017 -3.13751 D11 0.02406 0.00003 -0.00071 -0.00020 -0.00091 0.02315 D12 -3.13624 0.00002 -0.00023 0.00060 0.00037 -3.13587 D13 -0.03491 -0.00001 0.00123 0.00045 0.00168 -0.03323 D14 -3.00443 -0.00018 -0.00813 -0.00110 -0.00920 -3.01364 D15 3.12440 0.00000 0.00077 -0.00030 0.00046 3.12486 D16 0.15488 -0.00017 -0.00859 -0.00185 -0.01042 0.14445 D17 2.92284 -0.00001 0.00047 0.00397 0.00445 2.92728 D18 -1.23761 0.00001 0.00152 0.00324 0.00477 -1.23285 D19 0.90162 0.00000 0.00064 0.00343 0.00406 0.90568 D20 0.83822 -0.00002 0.00160 0.00343 0.00503 0.84326 D21 2.96096 0.00000 0.00266 0.00270 0.00535 2.96631 D22 -1.18299 -0.00000 0.00177 0.00288 0.00465 -1.17834 D23 -1.24727 -0.00001 0.00001 0.00325 0.00326 -1.24401 D24 0.87547 0.00001 0.00107 0.00252 0.00358 0.87905 D25 3.01470 0.00000 0.00018 0.00270 0.00288 3.01758 D26 3.01163 -0.00001 -0.00537 -0.00459 -0.00996 3.00167 D27 -1.02732 0.00000 -0.00138 -0.00338 -0.00476 -1.03208 D28 1.01384 -0.00001 -0.00131 -0.00286 -0.00417 1.00967 D29 -1.16858 -0.00002 -0.00676 -0.00446 -0.01122 -1.17980 D30 1.07565 -0.00001 -0.00276 -0.00325 -0.00601 1.06964 D31 3.11681 -0.00001 -0.00269 -0.00273 -0.00543 3.11139 D32 0.86230 0.00001 -0.00573 -0.00422 -0.00995 0.85235 D33 3.10653 0.00002 -0.00173 -0.00301 -0.00474 3.10179 D34 -1.13549 0.00001 -0.00166 -0.00250 -0.00416 -1.13965 D35 1.18046 -0.00003 -0.00036 -0.00088 -0.00123 1.17923 D36 3.01258 -0.00003 0.00006 -0.00084 -0.00078 3.01180 D37 -0.99010 -0.00001 -0.00110 -0.00017 -0.00128 -0.99138 D38 0.84202 -0.00001 -0.00069 -0.00014 -0.00082 0.84120 D39 -3.03454 0.00002 -0.00031 -0.00063 -0.00094 -3.03548 D40 -1.20242 0.00002 0.00011 -0.00059 -0.00048 -1.20290 D41 2.84114 -0.00000 0.00586 -0.00063 0.00524 2.84638 D42 0.76924 -0.00003 0.00447 -0.00002 0.00445 0.77369 D43 -1.32358 -0.00001 0.00328 -0.00029 0.00299 -1.32058 D44 -1.32609 -0.00001 0.00593 -0.00055 0.00538 -1.32071 D45 2.88520 -0.00004 0.00454 0.00005 0.00459 2.88979 D46 0.79238 -0.00002 0.00335 -0.00022 0.00313 0.79552 D47 0.82229 -0.00000 0.00557 -0.00047 0.00510 0.82739 D48 -1.24961 -0.00003 0.00418 0.00013 0.00431 -1.24530 D49 2.94076 -0.00001 0.00299 -0.00014 0.00285 2.94361 D50 2.84465 -0.00000 -0.00067 0.00062 -0.00005 2.84460 D51 0.98389 -0.00006 -0.00134 0.00056 -0.00078 0.98311 D52 0.69590 0.00001 0.00020 0.00025 0.00045 0.69635 D53 -1.16486 -0.00004 -0.00046 0.00019 -0.00028 -1.16514 D54 -1.33990 0.00001 -0.00075 0.00067 -0.00007 -1.33998 D55 3.08252 -0.00004 -0.00141 0.00061 -0.00080 3.08172 D56 -3.12667 -0.00001 0.00076 0.00064 0.00139 -3.12528 D57 0.00847 -0.00003 -0.00024 0.00004 -0.00020 0.00827 D58 0.02337 -0.00000 0.00128 0.00037 0.00165 0.02501 D59 -3.12468 -0.00002 0.00028 -0.00023 0.00005 -3.12463 D60 -0.01262 0.00005 0.00126 -0.00031 0.00095 -0.01167 D61 3.13168 0.00005 0.00124 0.00018 0.00142 3.13311 D62 3.12230 0.00005 0.00084 -0.00010 0.00075 3.12305 D63 -0.01658 0.00005 0.00082 0.00039 0.00122 -0.01536 D64 3.12946 -0.00006 -0.00060 0.00013 -0.00047 3.12899 D65 -0.00399 -0.00005 -0.00010 -0.00013 -0.00023 -0.00422 D66 -3.06148 -0.00010 0.00295 0.00211 0.00508 -3.05641 D67 -0.09157 0.00002 -0.00741 -0.00263 -0.01006 -0.10162 D68 0.08656 -0.00008 0.00395 0.00271 0.00668 0.09324 D69 3.05648 0.00004 -0.00641 -0.00203 -0.00846 3.04802 D70 -0.00076 0.00000 -0.00088 0.00029 -0.00059 -0.00134 D71 3.13464 -0.00002 -0.00184 -0.00028 -0.00212 3.13252 D72 0.00755 -0.00004 -0.00097 0.00020 -0.00077 0.00677 D73 -3.13740 -0.00004 -0.00095 -0.00040 -0.00135 -3.13875 D74 0.02911 -0.00002 -0.00117 -0.00048 -0.00165 0.02746 D75 3.00146 0.00009 0.00784 0.00100 0.00887 3.01034 D76 -3.10968 -0.00002 -0.00119 0.00002 -0.00117 -3.11085 D77 -0.13733 0.00009 0.00782 0.00151 0.00936 -0.12797 D78 -1.79946 0.00002 -0.01003 -0.00032 -0.01034 -1.80980 D79 2.44970 0.00004 -0.01068 -0.00076 -0.01143 2.43826 D80 0.29939 0.00003 -0.01123 0.00017 -0.01105 0.28833 D81 0.28074 -0.00002 -0.00945 -0.00061 -0.01006 0.27068 D82 -1.75329 -0.00001 -0.01010 -0.00105 -0.01115 -1.76444 D83 2.37958 -0.00001 -0.01065 -0.00012 -0.01077 2.36881 D84 2.34524 -0.00001 -0.00849 -0.00079 -0.00928 2.33596 D85 0.31121 0.00000 -0.00914 -0.00123 -0.01037 0.30084 D86 -1.83910 0.00000 -0.00969 -0.00030 -0.00999 -1.84909 D87 2.29460 0.00017 0.01094 0.00072 0.01166 2.30626 D88 0.16171 0.00002 0.00999 0.00096 0.01095 0.17266 D89 -1.88786 0.00011 0.01118 0.00115 0.01233 -1.87553 D90 -0.57346 0.00003 0.00549 -0.00001 0.00548 -0.56797 D91 -2.69804 0.00002 0.00553 -0.00009 0.00544 -2.69261 D92 1.41799 -0.00003 0.00510 -0.00024 0.00486 1.42285 D93 1.42601 0.00006 0.00634 -0.00018 0.00617 1.43218 D94 -0.69857 0.00006 0.00638 -0.00026 0.00612 -0.69245 D95 -2.86572 0.00001 0.00595 -0.00041 0.00554 -2.86018 D96 -2.68207 0.00004 0.00636 -0.00017 0.00620 -2.67586 D97 1.47653 0.00004 0.00640 -0.00025 0.00616 1.48269 D98 -0.69062 -0.00002 0.00597 -0.00040 0.00558 -0.68504 D99 2.61379 -0.00002 -0.00407 0.00088 -0.00318 2.61061 D100 0.66826 -0.00002 -0.00425 0.00049 -0.00377 0.66449 D101 -1.50858 -0.00002 -0.00379 0.00009 -0.00369 -1.51227 D102 2.74346 0.00004 0.00034 0.00033 0.00066 2.74412 D103 0.68929 -0.00002 0.00064 0.00029 0.00093 0.69022 D104 -1.36380 -0.00003 0.00006 0.00049 0.00055 -1.36325 D105 -1.49801 0.00003 0.00102 0.00069 0.00172 -1.49629 D106 2.73101 -0.00003 0.00133 0.00066 0.00199 2.73299 D107 0.67792 -0.00003 0.00075 0.00086 0.00160 0.67952 D108 0.72274 0.00003 0.00108 0.00004 0.00112 0.72386 D109 -1.33143 -0.00003 0.00139 0.00000 0.00139 -1.33004 D110 2.89867 -0.00004 0.00080 0.00020 0.00100 2.89968 D111 3.10832 -0.00006 0.00565 -0.00242 0.00323 3.11155 D112 1.14600 -0.00007 0.00469 -0.00252 0.00217 1.14817 D113 -1.03306 -0.00001 0.00521 -0.00184 0.00336 -1.02969 D114 -2.58631 0.00009 0.00407 0.00009 0.00416 -2.58215 D115 0.76109 -0.00009 -0.00698 -0.00173 -0.00870 0.75239 D116 -0.56904 0.00012 0.00358 -0.00017 0.00340 -0.56564 D117 2.77836 -0.00006 -0.00747 -0.00200 -0.00946 2.76890 D118 1.52663 0.00005 0.00361 0.00034 0.00394 1.53057 D119 -1.40915 -0.00012 -0.00745 -0.00148 -0.00892 -1.41808 D120 -0.53985 0.00000 -0.00654 -0.00090 -0.00745 -0.54729 D121 -2.67047 -0.00008 -0.00614 -0.00096 -0.00711 -2.67757 D122 1.51171 0.00006 -0.00560 -0.00155 -0.00716 1.50455 D123 2.83931 -0.00008 -0.03662 -0.01820 -0.05482 2.78450 D124 -0.31807 -0.00006 -0.03920 -0.01773 -0.05693 -0.37500 D125 0.65356 -0.00005 -0.03863 -0.01891 -0.05755 0.59601 D126 -2.50383 -0.00003 -0.04121 -0.01844 -0.05966 -2.56348 D127 -1.41097 -0.00009 -0.04007 -0.01983 -0.05990 -1.47087 D128 1.71483 -0.00007 -0.04265 -0.01936 -0.06201 1.65282 D129 2.88626 0.00001 -0.00594 -0.00066 -0.00659 2.87967 D130 -1.35816 0.00000 -0.00563 -0.00127 -0.00689 -1.36505 D131 -1.22549 0.00001 -0.00423 -0.00066 -0.00489 -1.23038 D132 0.81328 -0.00000 -0.00392 -0.00127 -0.00519 0.80809 D133 0.82611 0.00003 -0.00451 -0.00041 -0.00492 0.82120 D134 2.86488 0.00002 -0.00420 -0.00102 -0.00522 2.85966 D135 3.10819 0.00002 -0.00490 -0.00006 -0.00496 3.10323 D136 -0.01773 0.00000 -0.00232 -0.00051 -0.00283 -0.02056 Item Value Threshold Converged? Maximum Force 0.000292 0.002500 YES RMS Force 0.000062 0.001667 YES Maximum Displacement 0.151392 0.010000 NO RMS Displacement 0.014631 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.488614 0.000000 3 C 6.414105 4.370136 0.000000 4 C 3.339229 10.092914 6.130819 0.000000 5 C 2.870531 9.037739 5.428135 1.529086 0.000000 6 C 2.834137 7.287758 4.879914 4.285362 2.901837 7 C 8.100565 2.672451 2.123767 8.218492 7.450071 8 C 9.359231 2.309894 3.523244 9.607524 8.851063 9 C 7.607714 2.226404 2.210834 7.911003 6.924822 10 C 4.205787 6.497628 4.241596 4.710640 3.235071 11 C 5.396280 5.865970 4.780930 6.245361 4.751818 12 C 6.078651 4.334392 3.802105 6.884294 5.509956 13 C 5.942807 4.399012 2.548840 6.063090 4.843156 14 C 4.795218 10.885597 6.870684 1.543808 2.509353 15 C 5.619170 12.141635 7.967859 2.504296 3.853507 16 N 10.122866 3.532399 4.289994 10.251936 9.656815 17 N 5.601084 10.145153 6.147645 2.466471 2.914204 18 N 9.975093 1.333034 4.438885 10.450104 9.545770 19 N 8.357405 1.343186 3.530154 8.916648 7.795373 20 N 7.429786 4.034736 1.307151 7.210326 6.633657 21 N 6.459881 3.572047 1.391197 6.556284 5.560890 22 O 6.397683 6.389507 5.504187 6.763591 5.272689 23 O 7.425491 3.920441 4.640871 8.163493 6.767998 24 O 6.910643 12.756246 8.564872 3.676443 4.880332 25 O 5.412859 12.659954 8.471718 2.795630 4.275361 26 O 4.633723 5.668001 2.834391 4.673256 3.432947 27 S 1.824154 8.053747 4.739197 2.786227 1.839234 28 H 1.092556 9.232178 6.516901 4.363168 3.819939 29 H 1.092451 10.080828 7.142061 3.549044 2.969261 30 H 1.091612 10.144660 6.777536 3.056944 3.120579 31 H 10.219006 1.086984 5.403481 10.966007 9.836617 32 H 5.790151 5.430887 1.080363 5.145020 4.578644 33 H 3.601263 9.729919 5.591269 1.097668 2.168996 34 H 3.017746 10.866403 6.987649 1.092438 2.191526 35 H 2.990794 9.584341 6.268592 2.198986 1.095179 36 H 3.802363 8.423135 4.786071 2.157706 1.094405 37 H 2.810435 8.193904 5.953566 4.495012 3.120587 38 H 3.086705 6.816364 4.821927 5.081136 3.823730 39 H 4.483746 7.296936 4.862832 4.410676 2.920949 40 H 5.306753 6.358544 5.599191 6.687481 5.187238 41 H 5.785457 4.185555 3.803538 7.023300 5.713718 42 H 6.683430 4.691730 3.059531 6.379277 5.175523 43 H 4.965955 11.342476 7.531691 2.161758 2.710036 44 H 11.063214 3.828964 5.274598 11.259639 10.648142 45 H 9.924807 4.353960 4.112578 9.847363 9.390600 46 H 6.477238 10.770046 6.890444 3.346384 3.740037 47 H 5.967928 10.045072 5.884412 2.825756 3.471536 48 H 7.226772 5.889179 5.679968 7.653969 6.176812 49 H 7.938780 2.939041 4.363662 8.640901 7.321668 50 H 7.473784 13.584369 9.335238 4.366100 5.682476 6 7 8 9 10 6 C 0.000000 7 C 6.384727 0.000000 8 C 7.650140 1.414472 0.000000 9 C 5.523937 1.395223 2.384288 0.000000 10 C 1.529968 5.721326 7.009685 4.716745 0.000000 11 C 2.563070 5.759019 6.874958 4.516491 1.543915 12 C 3.378090 4.372285 5.395467 3.065809 2.411453 13 C 3.500149 3.620834 4.868873 2.530179 2.335437 14 C 5.406481 8.993304 10.392262 8.688460 5.513336 15 C 6.734382 10.081711 11.450526 9.921611 6.977561 16 N 8.673330 2.421316 1.345414 3.643709 8.120314 17 N 5.559219 8.240452 9.623346 7.963921 5.279173 18 N 8.022969 2.377492 1.349535 2.676593 7.317839 19 N 6.037743 2.444261 2.819299 1.344828 5.173927 20 N 6.052843 1.383576 2.562151 2.293888 5.490901 21 N 4.400918 2.208000 3.529797 1.384777 3.551356 22 O 3.640467 6.459046 7.543690 5.174862 2.382903 23 O 4.669640 4.719208 5.487173 3.324016 3.608813 24 O 7.776762 10.658163 12.007547 10.544026 7.820923 25 O 7.013992 10.557201 11.905180 10.445893 7.493657 26 O 2.402620 4.478313 5.833466 3.645325 1.435854 27 S 1.849189 6.553722 7.884322 6.042212 2.793943 28 H 2.997683 7.991952 9.161266 7.502069 4.484530 29 H 2.984859 8.850602 10.130325 8.233038 4.319334 30 H 3.800496 8.532892 9.791567 8.192530 5.062292 31 H 7.909089 3.759200 3.273241 3.213490 7.103889 32 H 4.548411 3.178638 4.555420 3.237029 4.008692 33 H 4.577591 7.661806 9.018508 7.527265 4.980241 34 H 4.636142 9.030818 10.400555 8.718373 5.335441 35 H 2.945154 8.223002 9.615266 7.557551 3.335080 36 H 3.091266 6.830289 8.243579 6.289509 2.888849 37 H 1.094400 7.443986 8.692764 6.522840 2.184570 38 H 1.094573 6.060185 7.225099 5.216854 2.184181 39 H 2.169137 6.473460 7.792470 5.490316 1.095163 40 H 2.614326 6.457062 7.495115 5.213831 2.212306 41 H 3.317299 4.200498 5.149209 3.014462 2.830246 42 H 4.206484 4.059374 5.245431 2.997944 2.809243 43 H 5.472456 9.634322 11.046075 9.191846 5.569137 44 H 9.575107 3.322680 2.035778 4.419624 9.009674 45 H 8.687440 2.641322 2.050540 4.010707 8.185496 46 H 6.327216 8.939182 10.305953 8.631430 5.924631 47 H 6.021509 7.953962 9.300547 7.848813 5.744161 48 H 4.415573 6.325761 7.278496 4.978783 3.165008 49 H 5.291222 4.031862 4.637045 2.666480 4.283748 50 H 8.576985 11.414692 12.744985 11.365263 8.707836 11 12 13 14 15 11 C 0.000000 12 C 1.541602 0.000000 13 C 2.380593 1.545431 0.000000 14 C 7.000577 7.698044 6.753588 0.000000 15 C 8.487345 9.135165 8.148724 1.538857 0.000000 16 N 8.115323 6.667667 6.035979 11.023460 11.955309 17 N 6.691486 7.232766 6.105858 1.459463 2.549804 18 N 6.893670 5.356023 5.160673 11.247863 12.399378 19 N 4.558734 3.029101 3.087548 9.694540 11.001286 20 N 5.896977 4.733932 3.651467 7.953472 8.936137 21 N 3.696972 2.519900 1.451284 7.316251 8.575308 22 O 1.406509 2.422430 2.982184 7.241447 8.774815 23 O 2.387749 1.392793 2.483898 8.865920 10.334298 24 O 9.290275 9.902534 8.810749 2.385283 1.347090 25 O 9.021585 9.664704 8.756987 2.438333 1.209927 26 O 2.402321 2.350851 1.431769 5.463352 6.856007 27 S 4.186863 4.701305 4.280077 4.157374 5.287966 28 H 5.462671 6.014952 6.069942 5.849447 6.657386 29 H 5.433528 6.358959 6.341123 4.818421 5.684179 30 H 6.351854 6.951090 6.646321 4.529557 5.080728 31 H 6.269059 4.791566 5.114617 11.757323 13.056902 32 H 4.874156 4.205747 2.838105 5.849052 6.904059 33 H 6.517937 6.921149 5.970067 2.160709 2.783014 34 H 6.833896 7.557836 6.882716 2.159416 2.629184 35 H 4.714057 5.737317 5.295094 2.873552 4.210605 36 H 4.384257 5.027743 4.160522 2.671920 4.142630 37 H 2.961639 4.095894 4.401321 5.542077 6.850677 38 H 2.743407 3.210756 3.595100 6.320484 7.576179 39 H 2.153674 3.235742 2.982564 4.954077 6.472808 40 H 1.100925 2.200138 3.338239 7.555147 9.008874 41 H 2.183753 1.101691 2.158031 8.016407 9.383992 42 H 2.754968 2.176825 1.097166 6.832895 8.259427 43 H 6.976865 7.864969 7.061799 1.099762 2.115667 44 H 8.904110 7.416869 6.888579 12.029321 12.960604 45 H 8.366726 6.999116 6.189278 10.583777 11.419310 46 H 7.250299 7.850475 6.727154 2.048772 2.859527 47 H 7.163917 7.512930 6.260174 2.052250 2.693774 48 H 1.919236 2.392428 3.150566 8.129249 9.661431 49 H 3.243226 1.921947 2.681441 9.368198 10.795359 50 H 10.195535 10.795635 9.701979 3.228651 1.884629 16 17 18 19 20 16 N 0.000000 17 N 10.249765 0.000000 18 N 2.318758 10.481585 0.000000 19 N 4.163638 8.982806 2.408023 0.000000 20 N 3.078659 7.209413 3.720237 3.589447 0.000000 21 N 4.628939 6.621209 4.039964 2.459421 2.260185 22 O 8.811330 6.783875 7.485567 5.098713 6.630743 23 O 6.825019 8.290502 5.136079 2.745501 5.381827 24 O 12.468584 2.783353 12.980452 11.637412 9.488156 25 O 12.362169 3.626636 12.880240 11.543118 9.389723 26 O 6.869817 4.993250 6.312211 4.388944 4.111652 27 S 8.694245 4.511795 8.536270 6.878440 5.852974 28 H 9.920103 6.582241 9.712369 8.171693 7.435899 29 H 10.969112 5.720824 10.671598 8.891283 8.236987 30 H 10.441408 5.484333 10.519850 9.053677 7.721745 31 H 4.373608 11.025107 2.055616 2.063304 5.120609 32 H 5.203401 5.145453 5.515617 4.515916 2.125392 33 H 9.551704 2.712397 9.957034 8.633565 6.553044 34 H 11.031311 3.398304 11.231417 9.694389 8.038010 35 H 10.501007 3.434334 10.206867 8.296575 7.516110 36 H 9.072388 2.482031 8.934072 7.174402 6.027011 37 H 9.742026 5.870428 9.000952 6.931849 7.140602 38 H 8.242144 6.478050 7.535106 5.650578 5.858940 39 H 8.887957 4.674983 8.124884 5.957872 6.155989 40 H 8.738348 7.424467 7.425546 5.124597 6.659079 41 H 6.374940 7.681952 5.121638 3.005383 4.599203 42 H 6.406341 6.007664 5.483003 3.424064 4.107449 43 H 11.766267 2.068324 11.813206 10.097471 8.687869 44 H 1.009825 11.240191 2.502357 4.710526 4.082063 45 H 1.008881 9.811063 3.237897 4.780068 2.812913 46 H 10.941783 1.017465 11.133910 9.603757 7.943145 47 H 9.809524 1.019390 10.253928 8.960743 6.821565 48 H 8.585543 7.588248 7.063530 4.671675 6.689631 49 H 5.982327 8.727678 4.181364 1.832516 4.887849 50 H 13.142625 3.734871 13.759424 12.489388 10.202802 21 22 23 24 25 21 N 0.000000 22 O 4.402784 0.000000 23 O 3.255598 2.637982 0.000000 24 O 9.217777 9.427558 11.021334 0.000000 25 O 9.119270 9.449752 10.931775 2.259668 0.000000 26 O 2.331778 3.184111 3.596395 7.618496 7.407750 27 S 4.799245 5.151880 6.074877 6.420414 5.431792 28 H 6.488641 6.611049 7.337897 7.952105 6.399519 29 H 7.056322 6.288469 7.639976 6.956383 5.516604 30 H 7.027855 7.323593 8.323260 6.410291 4.687045 31 H 4.490538 6.698265 4.105174 13.679681 13.586383 32 H 2.153614 5.573126 5.211107 7.500751 7.413976 33 H 6.220033 7.146136 8.225084 3.868554 2.962964 34 H 7.386624 7.422446 8.868708 3.951600 2.477002 35 H 6.213041 5.098820 6.924121 5.216424 4.621201 36 H 4.905953 4.746594 6.206518 4.939149 4.796859 37 H 5.424704 3.826553 5.254723 7.920229 7.090217 38 H 4.277947 4.050941 4.496194 8.660047 7.760790 39 H 4.272033 2.358026 4.234522 7.224023 7.101078 40 H 4.515963 2.079541 2.879724 9.903568 9.440925 41 H 2.637115 3.354450 2.083657 10.249934 9.790560 42 H 2.101609 2.809718 2.634307 8.777694 8.995167 43 H 7.807878 7.086351 8.978568 2.796052 2.937253 44 H 5.518210 9.569514 7.441947 13.460492 13.366624 45 H 4.747025 9.081925 7.311426 11.895352 11.803532 46 H 7.310804 7.161202 8.812164 2.660477 4.049342 47 H 6.555664 7.341489 8.580855 2.788776 3.686212 48 H 4.450124 0.976719 2.066053 10.279154 10.353644 49 H 2.992230 3.578010 0.995113 11.460879 11.383204 50 H 10.052275 10.372961 11.939973 0.976949 2.317064 26 27 28 29 30 26 O 0.000000 27 S 2.910588 0.000000 28 H 4.901374 2.391295 0.000000 29 H 5.030520 2.436509 1.797717 0.000000 30 H 5.299363 2.393895 1.780608 1.797708 0.000000 31 H 6.430495 8.841544 9.918389 10.752405 10.936869 32 H 2.599244 4.081809 6.037588 6.518244 6.051681 33 H 4.640926 2.879123 4.487618 4.099131 3.180584 34 H 5.460871 3.109890 4.064274 3.121027 2.513222 35 H 3.938032 2.414675 3.955451 2.680293 3.396976 36 H 2.842336 2.373080 4.644025 3.956404 4.107762 37 H 3.354651 2.428513 3.029267 2.555958 3.850000 38 H 2.770344 2.366484 2.853472 3.419871 4.062743 39 H 2.078632 3.130945 4.973881 4.408915 5.273148 40 H 3.261764 4.431497 5.222389 5.251378 6.343200 41 H 2.709679 4.569525 5.540478 6.176482 6.652649 42 H 2.079140 4.972782 6.928248 6.985811 7.365500 43 H 5.776976 4.489630 6.048917 4.743103 4.825937 44 H 7.795432 9.660118 10.819316 11.907429 11.396064 45 H 6.859903 8.497477 9.780605 10.811672 10.144995 46 H 5.708870 5.427937 7.482711 6.490055 6.380073 47 H 5.217350 4.815357 6.892954 6.249663 5.745116 48 H 3.733026 5.953643 7.357507 7.166800 8.163656 49 H 3.975951 6.535618 7.799326 8.263646 8.782555 50 H 8.493365 7.135078 8.497422 7.533459 6.864561 31 32 33 34 35 31 H 0.000000 32 H 6.448080 0.000000 33 H 10.661768 4.566869 0.000000 34 H 11.721725 6.031609 1.763537 0.000000 35 H 10.305607 5.496906 3.093866 2.520295 0.000000 36 H 9.231866 3.938437 2.547130 3.081010 1.790547 37 H 8.740065 5.593246 5.002179 4.671436 2.773831 38 H 7.404116 4.669902 5.218802 5.361923 3.963126 39 H 7.891514 4.487315 4.858395 5.080335 2.821974 40 H 6.658739 5.710458 7.018868 7.127296 5.013998 41 H 4.665142 4.271250 6.975274 7.602867 6.001647 42 H 5.341433 3.287963 6.352324 7.279167 5.564208 43 H 12.153888 6.563297 3.061351 2.509555 2.633161 44 H 4.477697 6.204842 10.559783 12.034473 11.477413 45 H 5.271135 4.883735 9.075732 10.627087 10.299006 46 H 11.622041 5.926781 3.688234 4.171278 4.061980 47 H 10.979517 4.846322 2.666345 3.763546 4.189944 48 H 6.073890 5.917787 7.972420 8.339884 6.056839 49 H 3.126840 5.106384 8.585133 9.378478 7.595097 50 H 14.526982 8.260966 4.479049 4.469775 6.014865 36 37 38 39 40 36 H 0.000000 37 H 3.499157 0.000000 38 H 4.031234 1.789285 0.000000 39 H 2.456472 2.445666 3.080760 0.000000 40 H 5.028240 2.736378 2.564420 2.831612 0.000000 41 H 5.390528 4.097849 2.803809 3.839453 2.430168 42 H 4.331439 4.988165 4.486116 3.095579 3.823891 43 H 2.943838 5.405924 6.467372 4.861240 7.462964 44 H 10.059440 10.631518 9.103050 9.789349 9.492877 45 H 8.817044 9.775519 8.318452 8.907805 9.035518 46 H 3.265183 6.558597 7.295199 5.192419 8.009123 47 H 3.016651 6.469330 6.841884 5.280210 7.943251 48 H 5.603143 4.664682 4.659174 3.279923 2.476376 49 H 6.725693 5.989907 5.012543 4.977790 3.739549 50 H 5.826630 8.704370 9.426263 8.142759 10.780798 41 42 43 44 45 41 H 0.000000 42 H 3.059529 0.000000 43 H 8.250366 7.080480 0.000000 44 H 7.111813 7.223768 12.766854 0.000000 45 H 6.722579 6.560656 11.389841 1.745830 0.000000 46 H 8.396207 6.485583 2.281554 11.916543 10.509627 47 H 7.904154 6.192421 2.918619 10.796244 9.290629 48 H 3.365412 2.884732 8.009281 9.271415 8.951130 49 H 2.308354 2.871997 9.577036 6.540854 6.542156 50 H 11.099161 9.702692 3.613872 14.130764 12.525171 46 47 48 49 50 46 H 0.000000 47 H 1.625748 0.000000 48 H 7.946935 8.090108 0.000000 49 H 9.276917 8.912969 3.000180 0.000000 50 H 3.621855 3.636171 11.231220 12.364729 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.029504 1.449213 2.950340 2 6 0 -5.796209 -0.155851 -0.142290 3 6 0 -1.702035 -1.680916 -0.042246 4 6 0 4.274399 -0.415752 0.475953 5 6 0 3.200059 0.637344 0.202299 6 6 0 0.967651 2.221293 1.165687 7 6 0 -3.802310 -1.906235 0.177900 8 6 0 -5.143679 -2.311362 0.371123 9 6 0 -3.608673 -0.569104 -0.170286 10 6 0 0.316694 2.045810 -0.207726 11 6 0 -0.866643 3.009490 -0.441623 12 6 0 -2.093761 2.094869 -0.256727 13 6 0 -1.540096 0.752044 -0.784584 14 6 0 5.054038 -0.706294 -0.824467 15 6 0 6.253026 -1.610377 -0.488102 16 7 0 -5.478673 -3.564830 0.727122 17 7 0 4.148618 -1.185795 -1.863854 18 7 0 -6.125468 -1.401349 0.200203 19 7 0 -4.570638 0.353584 -0.348697 20 7 0 -2.598671 -2.584028 0.256211 21 7 0 -2.237041 -0.420741 -0.289541 22 8 0 -0.789490 3.464719 -1.770186 23 8 0 -3.161179 2.624040 -0.978164 24 8 0 6.703698 -2.253309 -1.582719 25 8 0 6.744274 -1.718315 0.612329 26 8 0 -0.196343 0.707412 -0.292348 27 16 0 2.012951 0.759565 1.601806 28 1 0 2.355725 1.704009 3.771789 29 1 0 3.576742 2.331841 2.611303 30 1 0 3.718312 0.668897 3.279381 31 1 0 -6.624516 0.535678 -0.273542 32 1 0 -0.635409 -1.846344 -0.088338 33 1 0 3.811955 -1.348942 0.822620 34 1 0 4.980952 -0.098345 1.246313 35 1 0 3.618108 1.633741 0.023850 36 1 0 2.597061 0.330366 -0.657865 37 1 0 1.593591 3.118217 1.203594 38 1 0 0.219505 2.260509 1.963703 39 1 0 1.052952 2.209655 -1.001742 40 1 0 -0.873747 3.847746 0.272039 41 1 0 -2.321602 1.972784 0.814210 42 1 0 -1.535791 0.758225 -1.881725 43 1 0 5.491185 0.235063 -1.188099 44 1 0 -6.456064 -3.813645 0.777549 45 1 0 -4.775337 -4.285915 0.783646 46 1 0 4.600605 -1.141941 -2.774359 47 1 0 3.919275 -2.167483 -1.712705 48 1 0 -1.710417 3.632817 -2.048786 49 1 0 -3.917765 1.989824 -0.853266 50 1 0 7.481101 -2.779088 -1.311373 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2713296 0.0762246 0.0668995 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2732.0831206360 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02400141 A.U. after 11 cycles Convg = 0.7817D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000266082 RMS 0.000057663 Step number 29 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.73D+00 RLast= 1.57D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00112 0.00245 0.00273 0.00296 Eigenvalues --- 0.00347 0.00418 0.00489 0.00621 0.00710 Eigenvalues --- 0.00837 0.00998 0.01365 0.01851 0.02109 Eigenvalues --- 0.02155 0.02224 0.02328 0.02380 0.02440 Eigenvalues --- 0.02752 0.02878 0.02988 0.03265 0.03481 Eigenvalues --- 0.03768 0.03870 0.04020 0.04035 0.04210 Eigenvalues --- 0.04236 0.04360 0.04383 0.04426 0.04686 Eigenvalues --- 0.04845 0.04897 0.05096 0.05217 0.05245 Eigenvalues --- 0.05544 0.05607 0.05776 0.06142 0.06287 Eigenvalues --- 0.06492 0.06577 0.07219 0.07431 0.07717 Eigenvalues --- 0.07776 0.07824 0.09149 0.09328 0.09741 Eigenvalues --- 0.11530 0.11927 0.12625 0.12809 0.13698 Eigenvalues --- 0.14042 0.14874 0.15745 0.15939 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16031 0.16066 Eigenvalues --- 0.16133 0.16209 0.16367 0.16899 0.17573 Eigenvalues --- 0.17939 0.18288 0.19155 0.20321 0.21030 Eigenvalues --- 0.22223 0.22541 0.23076 0.23748 0.24113 Eigenvalues --- 0.24276 0.24918 0.25006 0.25025 0.25176 Eigenvalues --- 0.25764 0.25923 0.26069 0.26657 0.27185 Eigenvalues --- 0.27916 0.28477 0.28816 0.29148 0.29755 Eigenvalues --- 0.33964 0.34160 0.34320 0.34350 0.34381 Eigenvalues --- 0.34449 0.34503 0.34644 0.34684 0.34710 Eigenvalues --- 0.34835 0.34869 0.34881 0.34972 0.35364 Eigenvalues --- 0.36426 0.37153 0.38852 0.39808 0.40050 Eigenvalues --- 0.41463 0.42224 0.43296 0.44016 0.44067 Eigenvalues --- 0.44091 0.44637 0.47277 0.50080 0.50933 Eigenvalues --- 0.51330 0.51568 0.52697 0.52930 0.53947 Eigenvalues --- 0.55343 0.55829 0.61235 0.62914 0.64861 Eigenvalues --- 0.72522 0.81066 0.85340 0.979341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.378 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.89299 -0.80899 -0.08400 Cosine: 0.853 > 0.500 Length: 1.597 GDIIS step was calculated using 3 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01571916 RMS(Int)= 0.00036241 Iteration 2 RMS(Cart)= 0.00042653 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44715 0.00001 -0.00062 0.00006 -0.00056 3.44660 R2 2.06463 0.00001 0.00008 -0.00001 0.00007 2.06470 R3 2.06443 0.00000 0.00003 0.00000 0.00003 2.06447 R4 2.06285 0.00000 0.00002 -0.00000 0.00002 2.06286 R5 2.51907 0.00004 0.00001 0.00008 0.00009 2.51915 R6 2.53825 -0.00001 -0.00005 -0.00001 -0.00006 2.53819 R7 2.05410 0.00003 0.00016 0.00001 0.00018 2.05428 R8 2.47016 0.00008 -0.00006 0.00010 0.00004 2.47020 R9 2.62898 -0.00005 0.00003 -0.00010 -0.00006 2.62892 R10 2.04159 0.00002 0.00010 0.00001 0.00011 2.04170 R11 2.88955 0.00001 -0.00045 -0.00001 -0.00046 2.88910 R12 2.91738 -0.00012 0.00120 -0.00018 0.00103 2.91840 R13 2.07429 0.00002 0.00016 0.00002 0.00019 2.07448 R14 2.06441 -0.00000 -0.00008 -0.00003 -0.00011 2.06430 R15 3.47565 -0.00013 -0.00096 -0.00023 -0.00119 3.47446 R16 2.06959 0.00004 0.00013 0.00004 0.00016 2.06975 R17 2.06813 0.00000 0.00008 -0.00002 0.00006 2.06819 R18 2.89122 0.00002 -0.00013 -0.00021 -0.00035 2.89087 R19 3.49446 0.00004 -0.00048 0.00000 -0.00048 3.49398 R20 2.06812 -0.00003 -0.00004 -0.00004 -0.00008 2.06804 R21 2.06844 -0.00001 0.00001 -0.00001 0.00000 2.06845 R22 2.67297 0.00004 -0.00011 0.00005 -0.00006 2.67290 R23 2.63659 -0.00004 0.00015 -0.00010 0.00005 2.63664 R24 2.61458 -0.00003 -0.00007 -0.00003 -0.00011 2.61447 R25 2.54246 -0.00008 0.00050 -0.00009 0.00042 2.54288 R26 2.55025 0.00000 -0.00011 0.00002 -0.00008 2.55017 R27 2.54136 -0.00007 0.00009 -0.00009 -0.00001 2.54135 R28 2.61685 0.00001 -0.00011 -0.00006 -0.00016 2.61669 R29 2.91758 0.00005 0.00125 0.00029 0.00154 2.91911 R30 2.71337 0.00017 -0.00100 0.00023 -0.00077 2.71260 R31 2.06956 0.00003 0.00029 0.00003 0.00032 2.06988 R32 2.91321 -0.00012 0.00095 -0.00073 0.00023 2.91343 R33 2.65792 0.00006 -0.00036 0.00011 -0.00026 2.65766 R34 2.08045 0.00003 -0.00007 0.00009 0.00003 2.08047 R35 2.92044 0.00023 -0.00037 0.00039 0.00003 2.92047 R36 2.63200 -0.00006 -0.00022 -0.00002 -0.00023 2.63176 R37 2.08189 0.00002 -0.00009 0.00000 -0.00009 2.08180 R38 2.74253 -0.00012 0.00013 -0.00048 -0.00035 2.74218 R39 2.70565 0.00004 -0.00018 0.00007 -0.00011 2.70554 R40 2.07334 -0.00005 0.00008 -0.00001 0.00006 2.07341 R41 2.90802 0.00013 0.00067 0.00051 0.00117 2.90919 R42 2.75799 0.00002 -0.00173 -0.00035 -0.00208 2.75590 R43 2.07825 -0.00000 0.00027 0.00005 0.00033 2.07857 R44 2.54563 -0.00011 -0.00009 -0.00020 -0.00029 2.54534 R45 2.28643 0.00013 0.00008 0.00008 0.00016 2.28659 R46 1.90829 0.00002 0.00022 -0.00001 0.00022 1.90851 R47 1.90651 0.00002 0.00024 -0.00000 0.00023 1.90674 R48 1.92273 0.00005 -0.00013 0.00005 -0.00008 1.92265 R49 1.92637 0.00005 -0.00020 0.00003 -0.00017 1.92620 R50 1.84573 0.00027 0.00007 0.00027 0.00033 1.84606 R51 1.88049 -0.00012 0.00020 -0.00015 0.00006 1.88055 R52 1.84617 0.00021 0.00015 0.00018 0.00033 1.84650 A1 1.87583 0.00000 -0.00007 -0.00002 -0.00009 1.87573 A2 1.93390 -0.00001 0.00032 -0.00011 0.00021 1.93411 A3 1.87992 -0.00000 0.00029 0.00003 0.00032 1.88024 A4 1.93247 0.00000 -0.00020 0.00006 -0.00014 1.93233 A5 1.90627 -0.00001 -0.00014 0.00000 -0.00014 1.90613 A6 1.93371 0.00001 -0.00019 0.00004 -0.00015 1.93356 A7 2.23855 -0.00004 0.00020 -0.00017 0.00003 2.23857 A8 2.02330 0.00002 -0.00001 0.00004 0.00003 2.02333 A9 2.02134 0.00003 -0.00018 0.00013 -0.00006 2.02128 A10 1.98518 -0.00001 -0.00005 -0.00011 -0.00014 1.98504 A11 2.19097 -0.00002 0.00021 -0.00000 0.00020 2.19117 A12 2.10690 0.00002 -0.00015 0.00011 -0.00004 2.10686 A13 1.91101 -0.00004 -0.00034 -0.00044 -0.00079 1.91022 A14 1.92413 -0.00001 -0.00096 -0.00060 -0.00156 1.92257 A15 1.96115 0.00000 0.00081 0.00046 0.00128 1.96243 A16 1.89525 0.00002 0.00014 0.00021 0.00034 1.89559 A17 1.89870 0.00002 -0.00111 -0.00014 -0.00125 1.89745 A18 1.87212 0.00000 0.00148 0.00053 0.00200 1.87412 A19 1.94236 -0.00004 0.00033 0.00009 0.00043 1.94279 A20 1.96877 -0.00002 -0.00021 -0.00032 -0.00053 1.96825 A21 1.91198 0.00006 -0.00000 0.00013 0.00013 1.91211 A22 1.88588 0.00005 0.00014 0.00020 0.00033 1.88622 A23 1.83493 -0.00002 0.00014 0.00012 0.00027 1.83519 A24 1.91500 -0.00002 -0.00039 -0.00020 -0.00059 1.91442 A25 1.94073 -0.00010 0.00031 -0.00029 0.00002 1.94075 A26 1.94813 0.00008 -0.00075 0.00037 -0.00038 1.94775 A27 1.94740 0.00000 -0.00017 -0.00015 -0.00032 1.94708 A28 1.89268 -0.00000 0.00034 -0.00016 0.00018 1.89286 A29 1.81599 0.00005 0.00006 0.00021 0.00026 1.81625 A30 1.91380 -0.00003 0.00029 0.00001 0.00030 1.91410 A31 2.02661 -0.00002 0.00007 -0.00010 -0.00002 2.02659 A32 2.31440 0.00000 -0.00020 0.00009 -0.00011 2.31429 A33 1.94215 0.00002 0.00012 0.00001 0.00013 1.94228 A34 2.14017 -0.00003 -0.00011 -0.00008 -0.00019 2.13998 A35 2.07084 0.00001 0.00006 0.00006 0.00012 2.07097 A36 2.07214 0.00001 0.00004 0.00002 0.00006 2.07220 A37 2.20355 0.00001 -0.00012 0.00007 -0.00005 2.20350 A38 1.83552 0.00001 -0.00018 -0.00002 -0.00019 1.83533 A39 2.24412 -0.00002 0.00030 -0.00005 0.00024 2.24435 A40 1.97198 0.00016 0.00032 0.00063 0.00096 1.97294 A41 1.88792 -0.00013 -0.00020 -0.00082 -0.00101 1.88692 A42 1.92585 -0.00001 0.00005 0.00020 0.00025 1.92609 A43 1.87447 0.00002 0.00053 0.00002 0.00052 1.87499 A44 1.88815 -0.00006 -0.00184 -0.00016 -0.00199 1.88616 A45 1.91445 0.00002 0.00121 0.00012 0.00134 1.91579 A46 1.79426 0.00005 -0.00001 0.00004 0.00000 1.79426 A47 1.87872 0.00006 0.00026 0.00055 0.00082 1.87954 A48 1.96275 -0.00004 -0.00036 0.00011 -0.00024 1.96251 A49 1.92728 -0.00009 0.00077 -0.00098 -0.00020 1.92708 A50 1.94857 0.00000 -0.00041 0.00011 -0.00029 1.94828 A51 1.94575 0.00002 -0.00019 0.00014 -0.00006 1.94569 A52 1.76132 0.00000 0.00070 -0.00053 0.00016 1.76148 A53 1.89917 -0.00011 0.00064 -0.00097 -0.00032 1.89886 A54 1.92512 0.00003 -0.00045 0.00011 -0.00034 1.92478 A55 2.01282 0.00010 -0.00055 0.00045 -0.00010 2.01272 A56 1.88581 -0.00005 -0.00063 0.00034 -0.00028 1.88553 A57 1.96831 0.00003 0.00030 0.00048 0.00077 1.96908 A58 1.99721 0.00013 -0.00008 0.00058 0.00051 1.99772 A59 1.81924 0.00001 -0.00061 -0.00027 -0.00090 1.81834 A60 1.91565 0.00002 0.00031 -0.00002 0.00028 1.91594 A61 1.88414 -0.00002 0.00011 0.00007 0.00019 1.88433 A62 1.92574 -0.00011 -0.00019 -0.00036 -0.00055 1.92518 A63 1.91801 -0.00002 0.00047 0.00000 0.00048 1.91849 A64 1.89644 0.00007 -0.00173 0.00010 -0.00165 1.89479 A65 1.92669 -0.00009 0.00040 -0.00051 -0.00012 1.92657 A66 1.89459 -0.00001 -0.00222 -0.00087 -0.00310 1.89149 A67 2.03310 0.00003 0.00478 0.00146 0.00624 2.03934 A68 1.83947 -0.00000 -0.00307 -0.00016 -0.00325 1.83622 A69 1.86747 0.00001 0.00131 -0.00015 0.00116 1.86864 A70 1.94276 0.00006 0.00221 0.00072 0.00293 1.94569 A71 2.17433 -0.00005 -0.00236 -0.00052 -0.00289 2.17144 A72 2.16594 -0.00001 0.00011 -0.00027 -0.00017 2.16577 A73 2.07574 0.00001 -0.00075 0.00002 -0.00082 2.07493 A74 2.10265 0.00000 -0.00088 0.00003 -0.00093 2.10172 A75 2.08961 0.00001 -0.00082 0.00006 -0.00085 2.08876 A76 1.92576 -0.00002 0.00088 -0.00010 0.00078 1.92654 A77 1.92877 -0.00008 0.00012 -0.00039 -0.00026 1.92850 A78 1.84849 0.00003 -0.00073 -0.00025 -0.00098 1.84751 A79 2.07474 -0.00001 -0.00013 0.00002 -0.00010 2.07464 A80 1.95203 0.00005 -0.00008 0.00012 0.00004 1.95207 A81 1.81868 -0.00002 -0.00002 0.00003 0.00000 1.81868 A82 1.84269 -0.00000 0.00018 0.00011 0.00027 1.84296 A83 2.22427 -0.00016 -0.00003 -0.00013 -0.00023 2.22405 A84 2.20387 0.00018 0.00132 0.00069 0.00196 2.20583 A85 1.84774 0.00000 -0.00022 0.00005 -0.00017 1.84757 A86 1.84994 0.00017 -0.00019 0.00047 0.00028 1.85022 A87 1.87275 0.00007 -0.00081 0.00019 -0.00062 1.87213 A88 1.90344 -0.00006 -0.00064 -0.00090 -0.00159 1.90185 A89 1.80078 -0.00003 0.00048 -0.00040 0.00008 1.80086 A90 1.76248 -0.00001 0.00016 -0.00010 0.00005 1.76254 A91 1.81102 0.00010 0.00024 -0.00002 0.00022 1.81124 D1 2.98376 0.00005 -0.00023 -0.00047 -0.00071 2.98306 D2 1.11419 -0.00005 -0.00067 -0.00031 -0.00098 1.11321 D3 0.87025 0.00004 -0.00014 -0.00046 -0.00061 0.86964 D4 -0.99932 -0.00005 -0.00058 -0.00030 -0.00088 -1.00020 D5 -1.24739 0.00004 -0.00029 -0.00047 -0.00076 -1.24815 D6 -3.11696 -0.00006 -0.00072 -0.00031 -0.00103 -3.11799 D7 -0.00410 -0.00000 0.00078 0.00059 0.00137 -0.00273 D8 3.13496 0.00003 0.00032 -0.00039 -0.00007 3.13489 D9 0.00155 0.00002 -0.00017 -0.00038 -0.00054 0.00101 D10 -3.13751 -0.00002 0.00029 0.00060 0.00090 -3.13661 D11 0.02315 0.00003 -0.00081 -0.00047 -0.00128 0.02188 D12 -3.13587 0.00001 0.00027 -0.00004 0.00024 -3.13563 D13 -0.03323 -0.00002 0.00146 0.00066 0.00211 -0.03112 D14 -3.01364 -0.00014 -0.00785 -0.00376 -0.01160 -3.02523 D15 3.12486 -0.00000 0.00043 0.00025 0.00068 3.12554 D16 0.14445 -0.00012 -0.00888 -0.00417 -0.01303 0.13142 D17 2.92728 -0.00001 0.00428 0.00316 0.00744 2.93472 D18 -1.23285 0.00001 0.00455 0.00326 0.00781 -1.22504 D19 0.90568 0.00001 0.00392 0.00288 0.00679 0.91248 D20 0.84326 -0.00001 0.00492 0.00355 0.00847 0.85173 D21 2.96631 0.00001 0.00519 0.00365 0.00884 2.97515 D22 -1.17834 0.00001 0.00455 0.00326 0.00782 -1.17052 D23 -1.24401 -0.00001 0.00317 0.00299 0.00616 -1.23785 D24 0.87905 0.00001 0.00344 0.00308 0.00653 0.88557 D25 3.01758 0.00001 0.00280 0.00270 0.00550 3.02309 D26 3.00167 0.00002 -0.00962 0.00457 -0.00504 2.99663 D27 -1.03208 0.00004 -0.00444 0.00616 0.00171 -1.03036 D28 1.00967 -0.00001 -0.00393 0.00516 0.00123 1.01090 D29 -1.17980 -0.00000 -0.01092 0.00371 -0.00720 -1.18700 D30 1.06964 0.00002 -0.00573 0.00529 -0.00045 1.06919 D31 3.11139 -0.00003 -0.00523 0.00430 -0.00093 3.11046 D32 0.85235 0.00002 -0.00969 0.00437 -0.00532 0.84703 D33 3.10179 0.00004 -0.00451 0.00595 0.00144 3.10323 D34 -1.13965 -0.00000 -0.00400 0.00496 0.00096 -1.13869 D35 1.17923 -0.00001 -0.00108 0.00382 0.00273 1.18196 D36 3.01180 -0.00001 -0.00069 0.00358 0.00288 3.01469 D37 -0.99138 0.00001 -0.00114 0.00402 0.00288 -0.98850 D38 0.84120 0.00002 -0.00074 0.00378 0.00303 0.84423 D39 -3.03548 0.00002 -0.00083 0.00410 0.00327 -3.03221 D40 -1.20290 0.00003 -0.00044 0.00385 0.00342 -1.19948 D41 2.84638 -0.00001 0.00507 -0.00075 0.00431 2.85069 D42 0.77369 -0.00004 0.00435 -0.00062 0.00375 0.77743 D43 -1.32058 0.00002 0.00297 -0.00038 0.00259 -1.31799 D44 -1.32071 -0.00003 0.00521 -0.00090 0.00429 -1.31642 D45 2.88979 -0.00006 0.00449 -0.00077 0.00373 2.89352 D46 0.79552 0.00000 0.00311 -0.00053 0.00257 0.79809 D47 0.82739 -0.00001 0.00492 -0.00074 0.00417 0.83156 D48 -1.24530 -0.00004 0.00420 -0.00060 0.00361 -1.24169 D49 2.94361 0.00002 0.00282 -0.00036 0.00245 2.94607 D50 2.84460 0.00001 0.00004 0.00184 0.00187 2.84647 D51 0.98311 0.00002 -0.00059 0.00230 0.00171 0.98482 D52 0.69635 -0.00002 0.00054 0.00167 0.00221 0.69856 D53 -1.16514 -0.00001 -0.00009 0.00214 0.00205 -1.16309 D54 -1.33998 -0.00001 0.00003 0.00163 0.00166 -1.33832 D55 3.08172 -0.00000 -0.00061 0.00210 0.00149 3.08321 D56 -3.12528 -0.00002 0.00156 -0.00068 0.00087 -3.12440 D57 0.00827 -0.00002 -0.00004 -0.00056 -0.00060 0.00767 D58 0.02501 -0.00001 0.00173 -0.00007 0.00166 0.02667 D59 -3.12463 -0.00001 0.00013 0.00005 0.00018 -3.12444 D60 -0.01167 0.00003 0.00071 0.00081 0.00152 -0.01015 D61 3.13311 0.00003 0.00116 0.00077 0.00193 3.13503 D62 3.12305 0.00003 0.00057 0.00033 0.00090 3.12395 D63 -0.01536 0.00002 0.00102 0.00029 0.00131 -0.01405 D64 3.12899 -0.00004 -0.00033 -0.00049 -0.00081 3.12818 D65 -0.00422 -0.00003 -0.00016 0.00010 -0.00006 -0.00428 D66 -3.05641 -0.00009 0.00562 -0.00045 0.00516 -3.05125 D67 -0.10162 0.00007 -0.01036 0.00025 -0.01011 -0.11173 D68 0.09324 -0.00009 0.00722 -0.00057 0.00663 0.09988 D69 3.04802 0.00007 -0.00876 0.00012 -0.00863 3.03939 D70 -0.00134 0.00001 -0.00062 -0.00006 -0.00068 -0.00202 D71 3.13252 0.00001 -0.00216 0.00006 -0.00209 3.13042 D72 0.00677 -0.00003 -0.00061 -0.00036 -0.00097 0.00580 D73 -3.13875 -0.00003 -0.00116 -0.00031 -0.00147 -3.14022 D74 0.02746 -0.00000 -0.00141 -0.00053 -0.00194 0.02552 D75 3.01034 0.00007 0.00758 0.00372 0.01132 3.02165 D76 -3.11085 -0.00001 -0.00095 -0.00057 -0.00152 -3.11237 D77 -0.12797 0.00007 0.00805 0.00368 0.01174 -0.11623 D78 -1.80980 0.00004 -0.00934 -0.00032 -0.00966 -1.81946 D79 2.43826 0.00009 -0.01031 0.00054 -0.00977 2.42849 D80 0.28833 0.00005 -0.01001 -0.00010 -0.01012 0.27821 D81 0.27068 -0.00001 -0.00904 -0.00094 -0.00999 0.26069 D82 -1.76444 0.00004 -0.01002 -0.00009 -0.01010 -1.77454 D83 2.36881 0.00000 -0.00972 -0.00073 -0.01045 2.35836 D84 2.33596 -0.00001 -0.00831 -0.00087 -0.00919 2.32677 D85 0.30084 0.00004 -0.00928 -0.00002 -0.00930 0.29154 D86 -1.84909 0.00000 -0.00899 -0.00066 -0.00965 -1.85874 D87 2.30626 0.00016 0.01039 0.00270 0.01309 2.31934 D88 0.17266 0.00003 0.00980 0.00241 0.01221 0.18487 D89 -1.87553 0.00008 0.01104 0.00252 0.01356 -1.86197 D90 -0.56797 0.00002 0.00495 -0.00058 0.00437 -0.56360 D91 -2.69261 -0.00004 0.00493 -0.00040 0.00454 -2.68807 D92 1.42285 -0.00002 0.00442 -0.00041 0.00400 1.42685 D93 1.43218 0.00008 0.00557 -0.00034 0.00523 1.43741 D94 -0.69245 0.00002 0.00555 -0.00015 0.00540 -0.68705 D95 -2.86018 0.00004 0.00504 -0.00017 0.00487 -2.85532 D96 -2.67586 0.00004 0.00559 -0.00080 0.00480 -2.67106 D97 1.48269 -0.00002 0.00557 -0.00061 0.00496 1.48765 D98 -0.68504 -0.00000 0.00506 -0.00063 0.00443 -0.68061 D99 2.61061 0.00000 -0.00307 -0.00290 -0.00598 2.60463 D100 0.66449 -0.00004 -0.00357 -0.00277 -0.00632 0.65816 D101 -1.51227 0.00001 -0.00347 -0.00229 -0.00576 -1.51802 D102 2.74412 0.00005 0.00050 0.00240 0.00290 2.74701 D103 0.69022 0.00000 0.00080 0.00218 0.00297 0.69319 D104 -1.36325 0.00001 0.00043 0.00234 0.00277 -1.36048 D105 -1.49629 -0.00004 0.00146 0.00111 0.00257 -1.49372 D106 2.73299 -0.00008 0.00176 0.00090 0.00265 2.73564 D107 0.67952 -0.00007 0.00139 0.00105 0.00245 0.68197 D108 0.72386 0.00003 0.00092 0.00239 0.00331 0.72716 D109 -1.33004 -0.00001 0.00122 0.00217 0.00338 -1.32666 D110 2.89968 -0.00000 0.00085 0.00233 0.00318 2.90285 D111 3.11155 -0.00002 0.00339 0.00111 0.00449 3.11605 D112 1.14817 -0.00001 0.00241 0.00214 0.00456 1.15273 D113 -1.02969 -0.00004 0.00348 0.00088 0.00436 -1.02534 D114 -2.58215 0.00006 0.00319 0.00174 0.00494 -2.57720 D115 0.75239 -0.00006 -0.00780 -0.00347 -0.01128 0.74111 D116 -0.56564 0.00012 0.00246 0.00179 0.00425 -0.56139 D117 2.76890 0.00000 -0.00853 -0.00343 -0.01197 2.75693 D118 1.53057 0.00002 0.00300 0.00162 0.00462 1.53520 D119 -1.41808 -0.00010 -0.00800 -0.00359 -0.01160 -1.42967 D120 -0.54729 0.00002 -0.00664 -0.00278 -0.00941 -0.55670 D121 -2.67757 -0.00012 -0.00627 -0.00334 -0.00961 -2.68719 D122 1.50455 0.00003 -0.00639 -0.00295 -0.00934 1.49521 D123 2.78450 -0.00005 -0.05353 -0.01271 -0.06625 2.71824 D124 -0.37500 -0.00008 -0.05589 -0.01702 -0.07292 -0.44791 D125 0.59601 -0.00001 -0.05627 -0.01322 -0.06949 0.52652 D126 -2.56348 -0.00004 -0.05863 -0.01753 -0.07615 -2.63964 D127 -1.47087 -0.00003 -0.05851 -0.01376 -0.07226 -1.54313 D128 1.65282 -0.00006 -0.06087 -0.01807 -0.07893 1.57390 D129 2.87967 0.00000 -0.00662 0.00072 -0.00591 2.87376 D130 -1.36505 -0.00002 -0.00691 0.00013 -0.00679 -1.37184 D131 -1.23038 0.00004 -0.00487 0.00157 -0.00330 -1.23368 D132 0.80809 0.00001 -0.00516 0.00097 -0.00418 0.80390 D133 0.82120 0.00006 -0.00495 0.00214 -0.00280 0.81839 D134 2.85966 0.00003 -0.00524 0.00154 -0.00369 2.85597 D135 3.10323 0.00003 -0.00512 -0.00206 -0.00719 3.09604 D136 -0.02056 0.00006 -0.00275 0.00222 -0.00052 -0.02108 Item Value Threshold Converged? Maximum Force 0.000266 0.002500 YES RMS Force 0.000058 0.001667 YES Maximum Displacement 0.147556 0.010000 NO RMS Displacement 0.015703 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.502524 0.000000 3 C 6.425757 4.370224 0.000000 4 C 3.340897 10.100788 6.140430 0.000000 5 C 2.869902 9.045268 5.438232 1.528844 0.000000 6 C 2.833779 7.294903 4.885503 4.285128 2.901392 7 C 8.113004 2.672440 2.123740 8.228255 7.459438 8 C 9.372019 2.309825 3.523165 9.617653 8.860378 9 C 7.621372 2.226408 2.210963 7.919175 6.933146 10 C 4.205589 6.496933 4.241098 4.710356 3.235903 11 C 5.397201 5.864543 4.780768 6.245417 4.752465 12 C 6.087339 4.332605 3.801143 6.887896 5.514245 13 C 5.947729 4.400753 2.548500 6.063820 4.845300 14 C 4.794138 10.895995 6.886423 1.544351 2.508901 15 C 5.616337 12.155280 7.985966 2.503757 3.852390 16 N 10.134211 3.532590 4.289836 10.262827 9.666494 17 N 5.601314 10.157579 6.168676 2.465929 2.911971 18 N 9.988869 1.333079 4.438927 10.459435 9.554394 19 N 8.371448 1.343155 3.530322 8.923730 7.802545 20 N 7.440963 4.034700 1.307173 7.221056 6.643997 21 N 6.474369 3.572022 1.391164 6.564360 5.569843 22 O 6.394242 6.390362 5.508096 6.760685 5.270334 23 O 7.433339 3.920707 4.639740 8.163678 6.768878 24 O 6.903958 12.734380 8.540770 3.665042 4.876247 25 O 5.411905 12.706722 8.528146 2.806510 4.276521 26 O 4.633114 5.666470 2.832955 4.676220 3.438039 27 S 1.823860 8.066114 4.750526 2.785897 1.838606 28 H 1.092595 9.247706 6.527994 4.364692 3.819205 29 H 1.092469 10.092432 7.152794 3.551070 2.968674 30 H 1.091621 10.160314 6.790926 3.059678 3.120728 31 H 10.233382 1.087077 5.403654 10.973343 9.843572 32 H 5.800599 5.431013 1.080422 5.154873 4.589362 33 H 3.610183 9.735934 5.597013 1.097766 2.167724 34 H 3.017688 10.873754 6.994879 1.092379 2.192165 35 H 2.989023 9.591850 6.278959 2.198468 1.095265 36 H 3.801746 8.428178 4.795595 2.157614 1.094438 37 H 2.811243 8.198875 5.958404 4.495061 3.119284 38 H 3.085596 6.827829 4.828670 5.080946 3.823375 39 H 4.483911 7.291708 4.859206 4.408739 2.920237 40 H 5.306266 6.354912 5.596489 6.687777 5.187824 41 H 5.800959 4.180295 3.801912 7.032988 5.723486 42 H 6.680870 4.699559 3.060494 6.370531 5.168557 43 H 4.956091 11.351976 7.547761 2.160046 2.707377 44 H 11.076276 3.828790 5.274131 11.270783 10.657954 45 H 9.937808 4.353576 4.111965 9.859364 9.401221 46 H 6.473642 10.780927 6.912458 3.345682 3.735526 47 H 5.976610 10.062544 5.909792 2.828127 3.473289 48 H 7.225298 5.887074 5.679793 7.650024 6.173783 49 H 7.949958 2.939630 4.364378 8.644611 7.325829 50 H 7.466429 13.570836 9.321020 4.357042 5.678613 6 7 8 9 10 6 C 0.000000 7 C 6.390019 0.000000 8 C 7.655192 1.414439 0.000000 9 C 5.531391 1.395249 2.384263 0.000000 10 C 1.529784 5.719856 7.007919 4.716299 0.000000 11 C 2.564413 5.757339 6.872762 4.515700 1.544728 12 C 3.385193 4.369923 5.392760 3.064320 2.412187 13 C 3.503449 3.621576 4.869918 2.531188 2.333732 14 C 5.405535 9.008771 10.408226 8.699866 5.514096 15 C 6.732874 10.100561 11.470424 9.935793 6.978252 16 N 8.676827 2.421350 1.345636 3.643826 8.117939 17 N 5.557309 8.261071 9.644698 7.977799 5.277732 18 N 8.029145 2.377513 1.349492 2.676667 7.316585 19 N 6.045944 2.444249 2.819210 1.344825 5.173923 20 N 6.057053 1.383520 2.562006 2.293965 5.489444 21 N 4.410140 2.207792 3.529583 1.384690 3.552257 22 O 3.638586 6.461850 7.546086 5.176800 2.384183 23 O 4.675547 4.718380 5.486666 3.323188 3.608237 24 O 7.770802 10.633201 11.981642 10.522040 7.815777 25 O 7.015850 10.616574 11.967781 10.493428 7.499389 26 O 2.401270 4.475768 5.830643 3.643924 1.435447 27 S 1.848936 6.565270 7.895905 6.054825 2.793599 28 H 2.996738 8.004494 9.174333 7.516767 4.483340 29 H 2.985188 8.861453 10.141315 8.244800 4.320291 30 H 3.800295 8.547477 9.806757 8.207724 5.062361 31 H 7.916760 3.759281 3.273284 3.213552 7.103539 32 H 4.553258 3.178702 4.555436 3.237167 4.008539 33 H 4.577685 7.669024 9.026601 7.532793 4.976388 34 H 4.636546 9.038341 10.408349 8.725712 5.336586 35 H 2.946534 8.232345 9.624394 7.566098 3.339265 36 H 3.089140 6.838616 8.251792 6.295632 2.887465 37 H 1.094358 7.448089 8.696578 6.528351 2.184107 38 H 1.094574 6.067548 7.232341 5.228059 2.183791 39 H 2.169282 6.468713 7.787473 5.485329 1.095334 40 H 2.614461 6.452096 7.489275 5.210980 2.212870 41 H 3.329241 4.194951 5.142465 3.011079 2.832778 42 H 4.203892 4.065484 5.252968 3.003090 2.803213 43 H 5.467747 9.649403 11.061361 9.202912 5.570036 44 H 9.579589 3.322380 2.035594 4.419357 9.007509 45 H 8.691696 2.640918 2.050309 4.010277 8.183362 46 H 6.321238 8.960754 10.328509 8.644323 5.920017 47 H 6.025510 7.979832 9.327547 7.867232 5.745725 48 H 4.415259 6.324899 7.277499 4.976961 3.164927 49 H 5.298978 4.032496 4.637647 2.667017 4.284317 50 H 8.571293 11.399979 12.729768 11.351785 8.703734 11 12 13 14 15 11 C 0.000000 12 C 1.541723 0.000000 13 C 2.380855 1.545447 0.000000 14 C 7.000415 7.701741 6.756784 0.000000 15 C 8.487498 9.140035 8.153227 1.539479 0.000000 16 N 8.112658 6.664610 6.036959 11.042023 11.978381 17 N 6.688738 7.234879 6.109465 1.458361 2.554316 18 N 6.891763 5.353737 5.162231 11.261415 12.416707 19 N 4.558139 3.028056 3.089251 9.703291 11.012794 20 N 5.895668 4.731892 3.651660 7.971742 8.957719 21 N 3.697858 2.520173 1.451097 7.327052 8.588291 22 O 1.406374 2.422256 2.985678 7.237874 8.771766 23 O 2.387483 1.392670 2.483733 8.864852 10.334811 24 O 9.286603 9.891713 8.792991 2.388057 1.346936 25 O 9.025106 9.684004 8.781748 2.437153 1.210010 26 O 2.403127 2.350003 1.431713 5.471781 6.864195 27 S 4.188497 4.709573 4.285205 4.157881 5.287549 28 H 5.463181 6.024441 6.075307 5.848882 6.655281 29 H 5.434409 6.366737 6.345256 4.815205 5.678921 30 H 6.353126 6.960074 6.651789 4.530029 5.079037 31 H 6.267856 4.790220 5.116541 11.766149 13.068948 32 H 4.874573 4.205328 2.837015 5.866095 6.922905 33 H 6.515401 6.922190 5.966697 2.161511 2.786084 34 H 6.835598 7.562622 6.883664 2.158925 2.624610 35 H 4.716705 5.743010 5.298635 2.868729 4.204878 36 H 4.382657 5.028901 4.160742 2.674253 4.145200 37 H 2.960645 4.100471 4.402327 5.538607 6.846682 38 H 2.746164 3.221986 3.601543 6.320320 7.575276 39 H 2.153026 3.232336 2.975840 4.951897 6.470907 40 H 1.100939 2.200047 3.337353 7.554830 9.008320 41 H 2.183575 1.101641 2.157798 8.026073 9.394935 42 H 2.753914 2.177069 1.097199 6.826074 8.254317 43 H 6.976076 7.867955 7.065928 1.099934 2.113817 44 H 8.901535 7.413938 6.889378 12.047472 12.983580 45 H 8.364389 6.996287 6.189397 10.603834 11.444269 46 H 7.243202 7.848763 6.728928 2.048299 2.866938 47 H 7.164736 7.519015 6.266552 2.051030 2.698262 48 H 1.919126 2.389815 3.150850 8.124171 9.657132 49 H 3.243265 1.922055 2.683554 9.371513 10.800712 50 H 10.192545 10.788371 9.689555 3.230547 1.884208 16 17 18 19 20 16 N 0.000000 17 N 10.275530 0.000000 18 N 2.318952 10.498949 0.000000 19 N 4.163763 8.992506 2.408051 0.000000 20 N 3.078398 7.234640 3.720155 3.589488 0.000000 21 N 4.628772 6.633628 4.039913 2.459482 2.260072 22 O 8.814306 6.777093 7.487213 5.099513 6.634567 23 O 6.824617 8.286838 5.136155 2.745465 5.380791 24 O 12.440709 2.772540 12.956098 11.617200 9.462016 25 O 12.432947 3.643119 12.936523 11.584046 9.455155 26 O 6.866421 5.003915 6.309967 4.388171 4.109134 27 S 8.704601 4.514286 8.548538 6.891062 5.863578 28 H 9.930989 6.583660 9.727178 8.187525 7.446245 29 H 10.978991 5.716742 10.683218 8.903123 8.247182 30 H 10.455484 5.487419 10.535812 9.069049 7.735206 31 H 4.373931 11.035001 2.055750 2.063314 5.120663 32 H 5.203324 5.168714 5.515723 4.516098 2.125573 33 H 9.560677 2.712217 9.964576 8.638428 6.560690 34 H 11.038875 3.396980 11.239278 9.701487 8.045528 35 H 10.510402 3.425634 10.215320 8.303970 7.526442 36 H 9.081769 2.482364 8.940869 7.178696 6.037263 37 H 9.744715 5.863712 9.005419 6.937636 7.144315 38 H 8.246732 6.478769 7.544556 5.663691 5.863836 39 H 8.883121 4.666945 8.119763 5.952749 6.152075 40 H 8.731264 7.421353 7.420528 5.122609 6.654282 41 H 6.367258 7.690400 5.115297 3.002165 4.594720 42 H 6.414344 6.000486 5.491263 3.430395 4.111592 43 H 11.784146 2.068365 11.825872 10.105569 8.706043 44 H 1.009939 11.264904 2.502166 4.710257 4.081546 45 H 1.009005 9.838646 3.237581 4.779600 2.812335 46 H 10.970328 1.017424 11.151179 9.611226 7.970608 47 H 9.841409 1.019301 10.276762 8.974987 6.852196 48 H 8.585214 7.579412 7.062092 4.669132 6.689572 49 H 5.983143 8.729551 4.182053 1.833134 4.888548 50 H 13.126571 3.730857 13.744810 12.476644 10.187786 21 22 23 24 25 21 N 0.000000 22 O 4.405347 0.000000 23 O 3.254457 2.635110 0.000000 24 O 9.196652 9.427252 11.007110 0.000000 25 O 9.163360 9.444616 10.946020 2.259499 0.000000 26 O 2.331743 3.191117 3.596069 7.608350 7.432142 27 S 4.812959 5.150989 6.081784 6.406683 5.443830 28 H 6.504051 6.607505 7.347871 7.942872 6.402756 29 H 7.069193 6.283617 7.646086 6.959234 5.499834 30 H 7.043434 7.320950 8.331405 6.400805 4.691624 31 H 4.490598 6.698306 4.105906 13.658854 13.629195 32 H 2.153610 5.577446 5.209801 7.476368 7.471558 33 H 6.224689 7.140440 8.222894 3.836756 3.005121 34 H 7.394241 7.421343 8.870767 3.946898 2.469782 35 H 6.222537 5.096985 6.925873 5.223893 4.601745 36 H 4.912359 4.743105 6.203766 4.933168 4.807055 37 H 5.431915 3.819678 5.257486 7.921632 7.079870 38 H 4.290877 4.051254 4.508004 8.650089 7.767549 39 H 4.267670 2.356122 4.228017 7.223239 7.098231 40 H 4.515665 2.079394 2.881570 9.903215 9.439618 41 H 2.638457 3.353533 2.084036 10.241634 9.819277 42 H 2.101078 2.812646 2.635191 8.752930 9.008092 43 H 7.818848 7.083018 8.976973 2.830559 2.905020 44 H 5.517680 9.571917 7.441468 13.431693 13.438219 45 H 4.746312 9.084748 7.310328 11.865479 11.879780 46 H 7.321918 7.149470 8.803775 2.670999 4.058107 47 H 6.571835 7.337289 8.580880 2.747088 3.723016 48 H 4.448421 0.976895 2.060600 10.274398 10.350218 49 H 2.992749 3.576997 0.995143 11.445665 11.407676 50 H 10.039179 10.372127 11.929247 0.977124 2.316254 26 27 28 29 30 26 O 0.000000 27 S 2.911062 0.000000 28 H 4.898464 2.390984 0.000000 29 H 5.031436 2.436418 1.797678 0.000000 30 H 5.299498 2.393889 1.780558 1.797638 0.000000 31 H 6.429377 8.854086 9.934863 10.764271 10.952892 32 H 2.598542 4.092092 6.046827 6.528398 6.063788 33 H 4.638448 2.881503 4.496532 4.107442 3.192834 34 H 5.462691 3.107457 4.063647 3.124168 2.512066 35 H 3.945714 2.414432 3.953833 2.678286 3.395378 36 H 2.848482 2.372757 4.643185 3.955141 4.108616 37 H 3.353678 2.428397 3.029906 2.557294 3.850871 38 H 2.766954 2.366477 2.851554 3.419245 4.061691 39 H 2.079360 3.129479 4.973431 4.410796 5.273351 40 H 3.259163 4.431416 5.220698 5.251905 6.342852 41 H 2.706757 4.583582 5.556766 6.191150 6.668384 42 H 2.079455 4.970522 6.927291 6.981849 7.363292 43 H 5.786742 4.485105 6.039343 4.730534 4.816978 44 H 7.792128 9.671547 10.832482 11.918737 11.411948 45 H 6.856525 8.508805 9.793240 10.823260 10.160928 46 H 5.718872 5.427691 7.480220 6.480955 6.380214 47 H 5.230170 4.824823 6.903624 6.253390 5.756889 48 H 3.736639 5.953473 7.356626 7.164129 8.162579 49 H 3.976808 6.545837 7.812569 8.272715 8.794452 50 H 8.487236 7.123499 8.488108 7.533060 6.854915 31 32 33 34 35 31 H 0.000000 32 H 6.448281 0.000000 33 H 10.667502 4.571837 0.000000 34 H 11.729083 6.038570 1.764869 0.000000 35 H 10.312500 5.507957 3.093273 2.522786 0.000000 36 H 9.235910 3.949350 2.542795 3.081715 1.790275 37 H 8.745337 5.597957 5.003563 4.673992 2.773788 38 H 7.416712 4.674871 5.220108 5.361006 3.963967 39 H 7.886309 4.484601 4.851328 5.081935 2.826313 40 H 6.655888 5.708644 7.017245 7.129423 5.017316 41 H 4.660649 4.271235 6.983397 7.613469 6.012823 42 H 5.349203 3.285761 6.338973 7.271301 5.558430 43 H 12.161587 6.581076 3.060519 2.506039 2.624631 44 H 4.477674 6.204461 10.569232 12.042693 11.486893 45 H 5.270871 4.883255 9.085745 10.635656 10.309334 46 H 11.629542 5.951460 3.688910 4.169846 4.049137 47 H 10.994464 4.873541 2.669973 3.764767 4.185509 48 H 6.071334 5.917976 7.965272 8.338195 6.054840 49 H 3.127270 5.107013 8.586602 9.383428 7.599718 50 H 14.513872 8.246701 4.456226 4.463612 6.018290 36 37 38 39 40 36 H 0.000000 37 H 3.495197 0.000000 38 H 4.030073 1.789441 0.000000 39 H 2.451356 2.446218 3.080905 0.000000 40 H 5.026599 2.736271 2.563842 2.834349 0.000000 41 H 5.396554 4.108186 2.820310 3.839513 2.428453 42 H 4.322432 4.982352 4.488420 3.081510 3.823000 43 H 2.947219 5.397425 6.462482 4.861460 7.461109 44 H 10.068415 10.635091 9.109269 9.784229 9.486254 45 H 8.827205 9.779337 8.323779 8.903043 9.029244 46 H 3.263827 6.546325 7.292090 5.180823 8.001299 47 H 3.018808 6.468798 6.849613 5.273349 7.944290 48 H 5.597984 4.660430 4.662001 3.275885 2.478447 49 H 6.726476 5.994482 5.026032 4.972539 3.739870 50 H 5.822887 8.703798 9.417363 8.141612 10.779925 41 42 43 44 45 41 H 0.000000 42 H 3.059786 0.000000 43 H 8.258040 7.076003 0.000000 44 H 7.104689 7.231323 12.784241 0.000000 45 H 6.716467 6.566201 11.409364 1.745608 0.000000 46 H 8.400795 6.476798 2.281430 11.943746 10.540603 47 H 7.917759 6.186702 2.918048 10.827008 9.324327 48 H 3.362095 2.885814 8.004903 9.270488 8.950220 49 H 2.307526 2.876999 9.579693 6.541313 6.542376 50 H 11.095012 9.683072 3.636141 14.113970 12.508001 46 47 48 49 50 46 H 0.000000 47 H 1.625043 0.000000 48 H 7.933008 8.083475 0.000000 49 H 9.274737 8.918847 2.996118 0.000000 50 H 3.633848 3.611847 11.226747 12.354415 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039353 1.450567 2.946858 2 6 0 -5.801322 -0.147765 -0.149231 3 6 0 -1.711409 -1.683560 -0.036071 4 6 0 4.276572 -0.422470 0.472466 5 6 0 3.203454 0.632096 0.201040 6 6 0 0.973098 2.217405 1.165606 7 6 0 -3.812492 -1.901560 0.183472 8 6 0 -5.155164 -2.301976 0.377216 9 6 0 -3.614913 -0.567213 -0.173177 10 6 0 0.316911 2.037255 -0.204505 11 6 0 -0.864383 3.004123 -0.440929 12 6 0 -2.093991 2.091555 -0.261508 13 6 0 -1.539384 0.746800 -0.783473 14 6 0 5.059134 -0.706362 -0.828311 15 6 0 6.261249 -1.606792 -0.490464 16 7 0 -5.493669 -3.552233 0.741917 17 7 0 4.155997 -1.177670 -1.871876 18 7 0 -6.134387 -1.390566 0.199502 19 7 0 -4.574210 0.357077 -0.357545 20 7 0 -2.610897 -2.582187 0.267398 21 7 0 -2.242928 -0.424007 -0.293657 22 8 0 -0.782814 3.461984 -1.768180 23 8 0 -3.155956 2.621038 -0.990486 24 8 0 6.668046 -2.310051 -1.564791 25 8 0 6.793313 -1.658382 0.595064 26 8 0 -0.200180 0.700270 -0.279322 27 16 0 2.020055 0.757440 1.602584 28 1 0 2.367206 1.707846 3.768922 29 1 0 3.586136 2.332189 2.604426 30 1 0 3.728748 0.671220 3.276991 31 1 0 -6.627682 0.545187 -0.285915 32 1 0 -0.645137 -1.852143 -0.080284 33 1 0 3.811267 -1.356840 0.812370 34 1 0 4.982597 -0.109644 1.245098 35 1 0 3.623277 1.627515 0.020771 36 1 0 2.598133 0.326141 -0.657898 37 1 0 1.599009 3.114527 1.197647 38 1 0 0.227786 2.259378 1.966132 39 1 0 1.050610 2.195842 -1.002184 40 1 0 -0.872261 3.840940 0.274433 41 1 0 -2.327794 1.971786 0.808354 42 1 0 -1.525877 0.751597 -1.880578 43 1 0 5.496909 0.238393 -1.182779 44 1 0 -6.471909 -3.799046 0.787838 45 1 0 -4.792745 -4.275997 0.796335 46 1 0 4.607498 -1.124029 -2.782052 47 1 0 3.929997 -2.161522 -1.730688 48 1 0 -1.703302 3.626923 -2.050705 49 1 0 -3.915820 1.990684 -0.865710 50 1 0 7.453573 -2.824377 -1.294260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719561 0.0760291 0.0667839 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2731.3598615339 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02401529 A.U. after 11 cycles Convg = 0.8339D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000322562 RMS 0.000052826 Step number 30 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.44D-01 RLast= 1.91D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00104 0.00244 0.00280 0.00291 Eigenvalues --- 0.00346 0.00413 0.00464 0.00619 0.00713 Eigenvalues --- 0.00774 0.00943 0.01366 0.01858 0.02112 Eigenvalues --- 0.02143 0.02225 0.02325 0.02377 0.02442 Eigenvalues --- 0.02751 0.02869 0.03154 0.03327 0.03487 Eigenvalues --- 0.03761 0.03880 0.04028 0.04080 0.04199 Eigenvalues --- 0.04230 0.04353 0.04371 0.04422 0.04727 Eigenvalues --- 0.04861 0.04942 0.05104 0.05218 0.05233 Eigenvalues --- 0.05547 0.05608 0.05769 0.06153 0.06289 Eigenvalues --- 0.06480 0.06584 0.07217 0.07402 0.07713 Eigenvalues --- 0.07779 0.07814 0.09151 0.09302 0.09732 Eigenvalues --- 0.11538 0.11927 0.12624 0.12812 0.13667 Eigenvalues --- 0.14032 0.14669 0.15611 0.15940 0.15999 Eigenvalues --- 0.16001 0.16002 0.16007 0.16019 0.16060 Eigenvalues --- 0.16077 0.16137 0.16366 0.16904 0.17588 Eigenvalues --- 0.17937 0.18135 0.19172 0.20334 0.20861 Eigenvalues --- 0.22259 0.22554 0.23058 0.23734 0.23994 Eigenvalues --- 0.24270 0.24878 0.25001 0.25023 0.25225 Eigenvalues --- 0.25843 0.25892 0.26089 0.26749 0.27129 Eigenvalues --- 0.27931 0.28293 0.28796 0.29171 0.29645 Eigenvalues --- 0.33963 0.34144 0.34317 0.34347 0.34393 Eigenvalues --- 0.34441 0.34506 0.34643 0.34676 0.34710 Eigenvalues --- 0.34835 0.34869 0.34880 0.34990 0.35624 Eigenvalues --- 0.36418 0.36945 0.38902 0.39511 0.40007 Eigenvalues --- 0.41454 0.42011 0.43203 0.44011 0.44033 Eigenvalues --- 0.44092 0.44638 0.47186 0.50054 0.50926 Eigenvalues --- 0.51086 0.51558 0.52063 0.52929 0.53907 Eigenvalues --- 0.55323 0.55802 0.61235 0.62929 0.64882 Eigenvalues --- 0.72362 0.80556 0.85154 0.979161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.74278 0.71574 -0.45852 Cosine: 0.664 > 0.500 Length: 1.091 GDIIS step was calculated using 3 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00284447 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44660 0.00010 -0.00016 0.00018 0.00001 3.44661 R2 2.06470 -0.00001 0.00002 -0.00001 0.00001 2.06472 R3 2.06447 -0.00000 0.00001 -0.00001 0.00000 2.06447 R4 2.06286 -0.00001 0.00001 -0.00000 0.00000 2.06287 R5 2.51915 0.00003 -0.00002 0.00006 0.00004 2.51920 R6 2.53819 -0.00001 -0.00001 -0.00003 -0.00004 2.53815 R7 2.05428 -0.00004 0.00004 -0.00003 0.00001 2.05429 R8 2.47020 0.00008 -0.00003 0.00013 0.00010 2.47030 R9 2.62892 -0.00008 0.00002 -0.00018 -0.00015 2.62877 R10 2.04170 -0.00003 0.00002 -0.00003 -0.00001 2.04169 R11 2.88910 0.00011 -0.00009 0.00020 0.00010 2.88920 R12 2.91840 0.00001 0.00030 -0.00015 0.00016 2.91856 R13 2.07448 0.00003 0.00003 -0.00001 0.00002 2.07450 R14 2.06430 0.00003 -0.00001 0.00008 0.00007 2.06437 R15 3.47446 0.00004 -0.00020 -0.00013 -0.00032 3.47414 R16 2.06975 0.00001 0.00002 0.00002 0.00004 2.06979 R17 2.06819 -0.00005 0.00002 -0.00009 -0.00007 2.06812 R18 2.89087 0.00001 0.00003 -0.00007 -0.00004 2.89084 R19 3.49398 0.00013 -0.00011 0.00027 0.00016 3.49414 R20 2.06804 -0.00000 -0.00000 -0.00003 -0.00003 2.06800 R21 2.06845 -0.00002 0.00001 -0.00001 -0.00001 2.06844 R22 2.67290 0.00005 -0.00003 0.00010 0.00006 2.67297 R23 2.63664 -0.00002 0.00006 -0.00005 0.00001 2.63664 R24 2.61447 -0.00002 -0.00001 -0.00006 -0.00007 2.61440 R25 2.54288 -0.00014 0.00013 -0.00020 -0.00007 2.54281 R26 2.55017 -0.00000 -0.00003 0.00000 -0.00003 2.55014 R27 2.54135 -0.00004 0.00004 -0.00006 -0.00002 2.54133 R28 2.61669 0.00002 -0.00002 -0.00008 -0.00010 2.61659 R29 2.91911 -0.00008 0.00023 -0.00007 0.00016 2.91927 R30 2.71260 0.00032 -0.00027 0.00058 0.00030 2.71291 R31 2.06988 -0.00002 0.00007 -0.00001 0.00006 2.06994 R32 2.91343 0.00002 0.00043 -0.00018 0.00026 2.91369 R33 2.65766 0.00009 -0.00012 0.00010 -0.00002 2.65764 R34 2.08047 0.00002 -0.00004 0.00004 0.00000 2.08048 R35 2.92047 0.00017 -0.00016 0.00041 0.00025 2.92072 R36 2.63176 0.00000 -0.00006 -0.00010 -0.00015 2.63161 R37 2.08180 0.00001 -0.00002 0.00002 0.00000 2.08180 R38 2.74218 -0.00011 0.00015 -0.00027 -0.00012 2.74206 R39 2.70554 0.00003 -0.00007 0.00003 -0.00004 2.70551 R40 2.07341 -0.00003 0.00002 -0.00002 -0.00000 2.07340 R41 2.90919 -0.00006 0.00001 -0.00003 -0.00003 2.90917 R42 2.75590 0.00018 -0.00027 0.00031 0.00005 2.75595 R43 2.07857 -0.00006 0.00004 -0.00013 -0.00009 2.07849 R44 2.54534 -0.00015 0.00003 -0.00016 -0.00013 2.54521 R45 2.28659 -0.00001 0.00000 0.00003 0.00003 2.28662 R46 1.90851 -0.00005 0.00005 -0.00005 -0.00000 1.90851 R47 1.90674 -0.00005 0.00006 -0.00006 -0.00000 1.90674 R48 1.92265 0.00006 -0.00004 0.00010 0.00006 1.92271 R49 1.92620 0.00008 -0.00004 0.00011 0.00007 1.92627 R50 1.84606 0.00015 -0.00004 0.00017 0.00013 1.84620 R51 1.88055 -0.00015 0.00008 -0.00016 -0.00008 1.88047 R52 1.84650 0.00011 -0.00000 0.00011 0.00011 1.84661 A1 1.87573 0.00002 -0.00001 0.00005 0.00004 1.87578 A2 1.93411 -0.00004 0.00011 -0.00011 0.00000 1.93412 A3 1.88024 -0.00003 0.00005 -0.00006 -0.00001 1.88023 A4 1.93233 0.00001 -0.00006 0.00005 -0.00002 1.93231 A5 1.90613 0.00000 -0.00004 -0.00002 -0.00006 1.90607 A6 1.93356 0.00002 -0.00005 0.00009 0.00004 1.93360 A7 2.23857 -0.00004 0.00009 -0.00010 -0.00001 2.23856 A8 2.02333 0.00001 -0.00001 -0.00001 -0.00002 2.02331 A9 2.02128 0.00003 -0.00007 0.00011 0.00003 2.02131 A10 1.98504 0.00000 0.00001 -0.00005 -0.00003 1.98501 A11 2.19117 -0.00004 0.00005 -0.00012 -0.00008 2.19109 A12 2.10686 0.00003 -0.00005 0.00017 0.00011 2.10698 A13 1.91022 0.00009 0.00005 0.00011 0.00016 1.91038 A14 1.92257 0.00001 -0.00004 0.00014 0.00010 1.92268 A15 1.96243 -0.00008 0.00002 -0.00046 -0.00044 1.96199 A16 1.89559 -0.00002 -0.00001 0.00038 0.00036 1.89595 A17 1.89745 -0.00001 -0.00021 -0.00008 -0.00028 1.89717 A18 1.87412 0.00001 0.00018 -0.00006 0.00012 1.87424 A19 1.94279 -0.00004 0.00003 -0.00021 -0.00018 1.94261 A20 1.96825 0.00000 0.00002 -0.00019 -0.00016 1.96809 A21 1.91211 0.00000 -0.00002 0.00022 0.00020 1.91231 A22 1.88622 0.00003 0.00001 0.00017 0.00018 1.88640 A23 1.83519 0.00003 -0.00000 0.00021 0.00021 1.83540 A24 1.91442 -0.00001 -0.00005 -0.00018 -0.00023 1.91419 A25 1.94075 -0.00005 0.00013 -0.00019 -0.00006 1.94069 A26 1.94775 0.00010 -0.00025 0.00045 0.00021 1.94796 A27 1.94708 -0.00001 0.00000 -0.00001 -0.00000 1.94707 A28 1.89286 -0.00004 0.00012 -0.00020 -0.00008 1.89279 A29 1.81625 0.00003 -0.00004 0.00001 -0.00004 1.81621 A30 1.91410 -0.00003 0.00006 -0.00011 -0.00005 1.91405 A31 2.02659 -0.00002 0.00004 -0.00011 -0.00008 2.02651 A32 2.31429 0.00002 -0.00007 0.00010 0.00003 2.31432 A33 1.94228 -0.00000 0.00003 0.00001 0.00004 1.94232 A34 2.13998 0.00000 -0.00001 -0.00004 -0.00004 2.13994 A35 2.07097 -0.00000 -0.00000 0.00003 0.00003 2.07100 A36 2.07220 0.00000 0.00001 0.00001 0.00001 2.07221 A37 2.20350 0.00001 -0.00004 0.00010 0.00006 2.20356 A38 1.83533 0.00001 -0.00005 -0.00001 -0.00005 1.83528 A39 2.24435 -0.00002 0.00008 -0.00009 -0.00001 2.24434 A40 1.97294 0.00011 -0.00004 0.00063 0.00060 1.97353 A41 1.88692 -0.00006 0.00012 -0.00061 -0.00048 1.88644 A42 1.92609 -0.00003 -0.00004 0.00011 0.00007 1.92616 A43 1.87499 -0.00002 0.00013 -0.00015 -0.00004 1.87495 A44 1.88616 0.00000 -0.00042 0.00006 -0.00036 1.88580 A45 1.91579 0.00000 0.00026 -0.00004 0.00022 1.91601 A46 1.79426 0.00009 0.00001 0.00024 0.00024 1.79450 A47 1.87954 -0.00003 -0.00009 0.00005 -0.00003 1.87951 A48 1.96251 -0.00005 -0.00014 -0.00009 -0.00023 1.96228 A49 1.92708 -0.00001 0.00044 -0.00032 0.00013 1.92720 A50 1.94828 -0.00001 -0.00012 0.00016 0.00004 1.94833 A51 1.94569 0.00001 -0.00009 -0.00003 -0.00012 1.94557 A52 1.76148 -0.00002 0.00030 -0.00036 -0.00007 1.76141 A53 1.89886 -0.00002 0.00041 -0.00028 0.00013 1.89899 A54 1.92478 0.00004 -0.00013 0.00021 0.00008 1.92486 A55 2.01272 0.00004 -0.00023 0.00040 0.00017 2.01290 A56 1.88553 -0.00002 -0.00026 -0.00006 -0.00031 1.88522 A57 1.96908 -0.00002 -0.00005 0.00005 -0.00001 1.96908 A58 1.99772 0.00005 -0.00015 0.00043 0.00028 1.99800 A59 1.81834 0.00002 -0.00008 -0.00016 -0.00025 1.81810 A60 1.91594 -0.00002 0.00009 -0.00008 0.00001 1.91595 A61 1.88433 -0.00000 0.00002 0.00013 0.00015 1.88449 A62 1.92518 -0.00002 0.00002 -0.00018 -0.00016 1.92502 A63 1.91849 -0.00003 0.00011 -0.00015 -0.00005 1.91844 A64 1.89479 -0.00001 -0.00040 -0.00002 -0.00043 1.89436 A65 1.92657 0.00008 0.00022 0.00001 0.00022 1.92680 A66 1.89149 -0.00002 -0.00024 -0.00001 -0.00025 1.89123 A67 2.03934 -0.00008 0.00061 -0.00049 0.00012 2.03946 A68 1.83622 0.00001 -0.00059 0.00045 -0.00015 1.83607 A69 1.86864 0.00002 0.00034 0.00011 0.00045 1.86909 A70 1.94569 0.00004 0.00030 0.00014 0.00044 1.94613 A71 2.17144 -0.00017 -0.00039 -0.00034 -0.00073 2.17071 A72 2.16577 0.00014 0.00011 0.00024 0.00035 2.16613 A73 2.07493 0.00001 -0.00012 0.00042 0.00026 2.07519 A74 2.10172 0.00001 -0.00016 0.00046 0.00026 2.10198 A75 2.08876 0.00001 -0.00014 0.00048 0.00029 2.08905 A76 1.92654 -0.00004 0.00021 -0.00025 -0.00004 1.92650 A77 1.92850 -0.00004 0.00011 -0.00030 -0.00019 1.92831 A78 1.84751 0.00002 -0.00009 0.00001 -0.00008 1.84743 A79 2.07464 0.00001 -0.00003 0.00004 -0.00000 2.07464 A80 1.95207 0.00004 -0.00005 0.00005 -0.00000 1.95207 A81 1.81868 -0.00001 -0.00001 -0.00002 -0.00004 1.81864 A82 1.84296 0.00000 0.00003 0.00009 0.00010 1.84306 A83 2.22405 -0.00002 0.00006 0.00019 0.00021 2.22426 A84 2.20583 0.00003 0.00018 0.00033 0.00048 2.20630 A85 1.84757 0.00001 -0.00007 -0.00009 -0.00016 1.84741 A86 1.85022 0.00009 -0.00013 0.00037 0.00024 1.85046 A87 1.87213 0.00004 -0.00022 0.00021 -0.00001 1.87212 A88 1.90185 -0.00005 0.00007 -0.00039 -0.00035 1.90150 A89 1.80086 -0.00003 0.00023 -0.00015 0.00008 1.80094 A90 1.76254 -0.00001 0.00006 -0.00007 -0.00001 1.76253 A91 1.81124 0.00007 0.00011 0.00037 0.00048 1.81172 D1 2.98306 0.00003 -0.00002 -0.00076 -0.00078 2.98228 D2 1.11321 -0.00003 -0.00021 -0.00110 -0.00131 1.11190 D3 0.86964 0.00002 -0.00000 -0.00079 -0.00079 0.86885 D4 -1.00020 -0.00004 -0.00020 -0.00112 -0.00132 -1.00152 D5 -1.24815 0.00003 -0.00004 -0.00079 -0.00083 -1.24898 D6 -3.11799 -0.00003 -0.00024 -0.00113 -0.00136 -3.11935 D7 -0.00273 -0.00004 0.00003 -0.00001 0.00002 -0.00270 D8 3.13489 0.00007 0.00025 0.00056 0.00081 3.13570 D9 0.00101 0.00004 0.00007 -0.00004 0.00003 0.00104 D10 -3.13661 -0.00007 -0.00015 -0.00061 -0.00076 -3.13737 D11 0.02188 0.00003 -0.00009 -0.00003 -0.00012 0.02176 D12 -3.13563 0.00001 0.00011 0.00044 0.00055 -3.13508 D13 -0.03112 -0.00002 0.00023 0.00041 0.00063 -0.03048 D14 -3.02523 -0.00006 -0.00124 -0.00388 -0.00511 -3.03035 D15 3.12554 -0.00001 0.00004 -0.00003 0.00000 3.12554 D16 0.13142 -0.00005 -0.00143 -0.00433 -0.00574 0.12568 D17 2.93472 0.00002 0.00012 0.00173 0.00185 2.93657 D18 -1.22504 0.00002 0.00018 0.00166 0.00183 -1.22320 D19 0.91248 0.00001 0.00012 0.00146 0.00158 0.91405 D20 0.85173 -0.00002 0.00013 0.00111 0.00124 0.85297 D21 2.97515 -0.00002 0.00018 0.00105 0.00123 2.97638 D22 -1.17052 -0.00004 0.00012 0.00085 0.00097 -1.16955 D23 -1.23785 0.00001 -0.00009 0.00140 0.00131 -1.23654 D24 0.88557 0.00001 -0.00004 0.00133 0.00130 0.88687 D25 3.02309 0.00000 -0.00010 0.00113 0.00104 3.02412 D26 2.99663 -0.00003 -0.00327 0.00017 -0.00309 2.99353 D27 -1.03036 -0.00008 -0.00262 -0.00047 -0.00309 -1.03346 D28 1.01090 -0.00003 -0.00223 -0.00034 -0.00257 1.00833 D29 -1.18700 0.00003 -0.00329 0.00063 -0.00265 -1.18966 D30 1.06919 -0.00002 -0.00264 -0.00001 -0.00265 1.06654 D31 3.11046 0.00003 -0.00225 0.00012 -0.00213 3.10833 D32 0.84703 0.00003 -0.00319 0.00073 -0.00247 0.84457 D33 3.10323 -0.00003 -0.00255 0.00008 -0.00247 3.10077 D34 -1.13869 0.00002 -0.00215 0.00021 -0.00194 -1.14063 D35 1.18196 0.00000 -0.00127 0.00089 -0.00038 1.18158 D36 3.01469 0.00000 -0.00110 0.00089 -0.00021 3.01448 D37 -0.98850 0.00001 -0.00133 0.00115 -0.00018 -0.98868 D38 0.84423 0.00002 -0.00116 0.00114 -0.00001 0.84422 D39 -3.03221 0.00000 -0.00127 0.00116 -0.00011 -3.03232 D40 -1.19948 0.00000 -0.00110 0.00116 0.00006 -1.19942 D41 2.85069 -0.00003 0.00129 -0.00151 -0.00023 2.85046 D42 0.77743 -0.00002 0.00108 -0.00130 -0.00022 0.77722 D43 -1.31799 0.00003 0.00071 -0.00093 -0.00023 -1.31822 D44 -1.31642 -0.00005 0.00136 -0.00158 -0.00023 -1.31664 D45 2.89352 -0.00004 0.00115 -0.00137 -0.00021 2.89330 D46 0.79809 0.00001 0.00078 -0.00100 -0.00022 0.79787 D47 0.83156 -0.00002 0.00126 -0.00140 -0.00014 0.83142 D48 -1.24169 -0.00002 0.00105 -0.00118 -0.00013 -1.24182 D49 2.94607 0.00004 0.00068 -0.00081 -0.00014 2.94593 D50 2.84647 0.00002 -0.00051 0.00056 0.00005 2.84652 D51 0.98482 0.00004 -0.00080 0.00063 -0.00017 0.98465 D52 0.69856 -0.00004 -0.00036 0.00024 -0.00012 0.69844 D53 -1.16309 -0.00002 -0.00065 0.00032 -0.00034 -1.16343 D54 -1.33832 -0.00000 -0.00046 0.00045 -0.00001 -1.33833 D55 3.08321 0.00002 -0.00075 0.00053 -0.00023 3.08298 D56 -3.12440 -0.00002 0.00041 -0.00111 -0.00070 -3.12510 D57 0.00767 -0.00001 0.00006 -0.00070 -0.00064 0.00703 D58 0.02667 -0.00002 0.00033 -0.00080 -0.00047 0.02620 D59 -3.12444 -0.00001 -0.00003 -0.00038 -0.00041 -3.12485 D60 -0.01015 0.00002 0.00005 0.00071 0.00075 -0.00940 D61 3.13503 0.00001 0.00016 0.00086 0.00102 3.13605 D62 3.12395 0.00002 0.00011 0.00046 0.00057 3.12452 D63 -0.01405 0.00001 0.00022 0.00061 0.00083 -0.01321 D64 3.12818 -0.00002 -0.00001 -0.00067 -0.00068 3.12750 D65 -0.00428 -0.00002 -0.00009 -0.00036 -0.00045 -0.00473 D66 -3.05125 -0.00008 0.00100 -0.00348 -0.00248 -3.05373 D67 -0.11173 0.00011 -0.00201 0.00422 0.00221 -0.10951 D68 0.09988 -0.00009 0.00135 -0.00389 -0.00254 0.09733 D69 3.03939 0.00010 -0.00166 0.00381 0.00215 3.04155 D70 -0.00202 0.00002 -0.00010 0.00040 0.00030 -0.00172 D71 3.13042 0.00003 -0.00043 0.00079 0.00036 3.13078 D72 0.00580 -0.00003 -0.00011 -0.00033 -0.00044 0.00536 D73 -3.14022 -0.00002 -0.00024 -0.00053 -0.00077 -3.14099 D74 0.02552 0.00001 -0.00026 -0.00059 -0.00085 0.02468 D75 3.02165 0.00004 0.00116 0.00363 0.00480 3.02645 D76 -3.11237 -0.00000 -0.00014 -0.00043 -0.00057 -3.11294 D77 -0.11623 0.00003 0.00127 0.00379 0.00507 -0.11117 D78 -1.81946 0.00003 -0.00226 -0.00007 -0.00233 -1.82179 D79 2.42849 0.00001 -0.00273 0.00016 -0.00257 2.42592 D80 0.27821 0.00005 -0.00246 0.00022 -0.00225 0.27596 D81 0.26069 0.00000 -0.00204 -0.00056 -0.00260 0.25810 D82 -1.77454 -0.00001 -0.00251 -0.00033 -0.00284 -1.77738 D83 2.35836 0.00002 -0.00225 -0.00027 -0.00252 2.35585 D84 2.32677 -0.00001 -0.00189 -0.00066 -0.00255 2.32422 D85 0.29154 -0.00002 -0.00236 -0.00043 -0.00279 0.28874 D86 -1.85874 0.00001 -0.00210 -0.00037 -0.00247 -1.86122 D87 2.31934 0.00008 0.00198 0.00163 0.00361 2.32295 D88 0.18487 -0.00000 0.00188 0.00132 0.00320 0.18807 D89 -1.86197 0.00001 0.00217 0.00136 0.00353 -1.85844 D90 -0.56360 0.00001 0.00139 -0.00025 0.00114 -0.56246 D91 -2.68807 -0.00002 0.00132 -0.00040 0.00092 -2.68715 D92 1.42685 -0.00001 0.00120 -0.00041 0.00078 1.42764 D93 1.43741 0.00002 0.00148 -0.00020 0.00128 1.43869 D94 -0.68705 -0.00001 0.00142 -0.00035 0.00106 -0.68599 D95 -2.85532 -0.00000 0.00129 -0.00036 0.00092 -2.85439 D96 -2.67106 0.00002 0.00161 -0.00036 0.00125 -2.66981 D97 1.48765 -0.00001 0.00155 -0.00052 0.00103 1.48869 D98 -0.68061 -0.00000 0.00142 -0.00052 0.00089 -0.67971 D99 2.60463 0.00007 0.00008 -0.00019 -0.00012 2.60451 D100 0.65816 -0.00001 -0.00010 -0.00035 -0.00044 0.65773 D101 -1.51802 -0.00000 -0.00021 -0.00029 -0.00050 -1.51853 D102 2.74701 0.00002 -0.00044 0.00132 0.00087 2.74789 D103 0.69319 -0.00002 -0.00034 0.00104 0.00070 0.69389 D104 -1.36048 0.00001 -0.00046 0.00134 0.00088 -1.35960 D105 -1.49372 0.00001 0.00012 0.00094 0.00107 -1.49265 D106 2.73564 -0.00003 0.00023 0.00067 0.00089 2.73654 D107 0.68197 0.00000 0.00011 0.00097 0.00108 0.68305 D108 0.72716 -0.00001 -0.00034 0.00127 0.00093 0.72809 D109 -1.32666 -0.00005 -0.00023 0.00099 0.00076 -1.32590 D110 2.90285 -0.00002 -0.00036 0.00129 0.00094 2.90379 D111 3.11605 -0.00008 0.00033 -0.00205 -0.00173 3.11432 D112 1.15273 -0.00007 -0.00018 -0.00166 -0.00183 1.15090 D113 -1.02534 -0.00005 0.00042 -0.00195 -0.00153 -1.02687 D114 -2.57720 -0.00000 0.00064 0.00290 0.00354 -2.57367 D115 0.74111 -0.00005 -0.00109 -0.00222 -0.00331 0.73780 D116 -0.56139 0.00005 0.00047 0.00303 0.00350 -0.55789 D117 2.75693 0.00000 -0.00126 -0.00209 -0.00336 2.75358 D118 1.53520 -0.00000 0.00062 0.00282 0.00344 1.53863 D119 -1.42967 -0.00005 -0.00111 -0.00230 -0.00341 -1.43308 D120 -0.55670 0.00003 -0.00099 -0.00147 -0.00245 -0.55916 D121 -2.68719 -0.00004 -0.00079 -0.00194 -0.00273 -2.68991 D122 1.49521 0.00000 -0.00088 -0.00172 -0.00260 1.49261 D123 2.71824 -0.00008 -0.00809 -0.00032 -0.00841 2.70983 D124 -0.44791 0.00009 -0.00735 0.00171 -0.00564 -0.45355 D125 0.52652 -0.00011 -0.00851 0.00007 -0.00844 0.51808 D126 -2.63964 0.00005 -0.00777 0.00210 -0.00567 -2.64530 D127 -1.54313 -0.00010 -0.00888 -0.00011 -0.00898 -1.55211 D128 1.57390 0.00007 -0.00813 0.00192 -0.00620 1.56769 D129 2.87376 0.00005 -0.00150 0.00258 0.00107 2.87483 D130 -1.37184 0.00002 -0.00141 0.00225 0.00083 -1.37101 D131 -1.23368 0.00004 -0.00139 0.00216 0.00077 -1.23291 D132 0.80390 0.00002 -0.00130 0.00184 0.00053 0.80444 D133 0.81839 0.00002 -0.00153 0.00252 0.00099 0.81938 D134 2.85597 -0.00000 -0.00145 0.00219 0.00075 2.85672 D135 3.09604 0.00017 -0.00043 0.00272 0.00230 3.09833 D136 -0.02108 0.00001 -0.00117 0.00071 -0.00045 -0.02154 Item Value Threshold Converged? Maximum Force 0.000323 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.017740 0.010000 NO RMS Displacement 0.002847 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.506249 0.000000 3 C 6.426322 4.370197 0.000000 4 C 3.340435 10.100349 6.138866 0.000000 5 C 2.869865 9.045007 5.436800 1.528900 0.000000 6 C 2.833844 7.297339 4.886000 4.285444 2.901872 7 C 8.114356 2.672490 2.123718 8.226887 7.458269 8 C 9.373715 2.309831 3.523185 9.616373 8.859323 9 C 7.624323 2.226378 2.210942 7.918530 6.932653 10 C 4.205605 6.497005 4.240820 4.710902 3.236392 11 C 5.397842 5.864296 4.780410 6.246142 4.753191 12 C 6.089784 4.332180 3.800626 6.888418 5.514835 13 C 5.948616 4.400992 2.548504 6.062689 4.844145 14 C 4.793249 10.895856 6.886115 1.544433 2.509154 15 C 5.613560 12.156773 7.987648 2.503425 3.852070 16 N 10.135118 3.532572 4.289837 10.261180 9.665116 17 N 5.602600 10.158708 6.169734 2.466210 2.914307 18 N 9.991617 1.333101 4.438920 10.458559 9.553725 19 N 8.375480 1.343131 3.530281 8.923499 7.802474 20 N 7.440719 4.034713 1.307225 7.219114 6.642276 21 N 6.477577 3.571938 1.391083 6.563906 5.569518 22 O 6.393560 6.390675 5.509352 6.761043 5.270407 23 O 7.435626 3.920450 4.639562 8.163601 6.768854 24 O 6.900892 12.732192 8.538113 3.663239 4.876024 25 O 5.407352 12.710374 8.532423 2.806493 4.275142 26 O 4.632465 5.666031 2.832272 4.675884 3.437639 27 S 1.823867 8.068246 4.750660 2.785625 1.838435 28 H 1.092602 9.252744 6.529438 4.364428 3.819100 29 H 1.092470 10.096432 7.153310 3.550009 2.968331 30 H 1.091623 10.163251 6.790881 3.059708 3.121190 31 H 10.237458 1.087082 5.403643 10.973098 9.843501 32 H 5.800418 5.430987 1.080418 5.153032 4.587660 33 H 3.610623 9.735476 5.595391 1.097779 2.167859 34 H 3.015970 10.873349 6.992964 1.092416 2.191931 35 H 2.989250 9.591937 6.277706 2.198422 1.095288 36 H 3.801786 8.426779 4.793730 2.157782 1.094402 37 H 2.811185 8.201435 5.958785 4.495556 3.119990 38 H 3.085634 6.832032 4.829939 5.080960 3.823666 39 H 4.484070 7.290345 4.858309 4.409816 2.921093 40 H 5.306878 6.354465 5.595266 6.688886 5.189096 41 H 5.805221 4.179195 3.800414 7.034596 5.725294 42 H 6.679638 4.701226 3.061666 6.367146 5.164993 43 H 4.954071 11.349872 7.545746 2.159895 2.706208 44 H 11.076821 3.828939 5.274301 11.269108 10.656592 45 H 9.937168 4.353728 4.112064 9.857172 9.399386 46 H 6.474835 10.782207 6.913933 3.346045 3.737844 47 H 5.977767 10.065640 5.912973 2.827905 3.475764 48 H 7.225192 5.887229 5.681016 7.650213 6.173740 49 H 7.953215 2.939512 4.363650 8.644027 7.325396 50 H 7.462439 13.568943 9.318765 4.355199 5.678086 6 7 8 9 10 6 C 0.000000 7 C 6.390838 0.000000 8 C 7.656122 1.414473 0.000000 9 C 5.533549 1.395252 2.384238 0.000000 10 C 1.529764 5.719442 7.007476 4.716432 0.000000 11 C 2.564973 5.756695 6.872009 4.515586 1.544812 12 C 3.387390 4.369065 5.391809 3.064002 2.412586 13 C 3.504476 3.621805 4.870189 2.531391 2.333553 14 C 5.406359 9.008452 10.407918 8.699741 5.515674 15 C 6.732785 10.102256 11.472214 9.937344 6.979588 16 N 8.677160 2.421320 1.345599 3.643766 8.117266 17 N 5.561408 8.261951 9.645422 7.979022 5.282876 18 N 8.030771 2.377552 1.349477 2.676637 7.316342 19 N 6.048871 2.444281 2.819198 1.344813 5.174285 20 N 6.056855 1.383481 2.562021 2.293968 5.488800 21 N 4.412833 2.207712 3.529514 1.384639 3.552854 22 O 3.638082 6.462902 7.547014 5.177542 2.384219 23 O 4.677433 4.718155 5.486388 3.322986 3.608340 24 O 7.771122 10.630273 11.978483 10.519886 7.817723 25 O 7.014015 10.621106 11.972679 10.497132 7.499230 26 O 2.400965 4.474908 5.829765 3.643534 1.435608 27 S 1.849022 6.565818 7.896628 6.056625 2.793601 28 H 2.996084 8.006892 9.177168 7.520886 4.482755 29 H 2.985929 8.862925 10.143191 8.247847 4.320808 30 H 3.800380 8.548067 9.807635 8.209949 5.062501 31 H 7.919398 3.759340 3.273285 3.213542 7.103677 32 H 4.553407 3.178659 4.555434 3.237162 4.008406 33 H 4.578318 7.667575 9.025231 7.532149 4.976965 34 H 4.635893 9.036675 10.406805 8.724993 5.336367 35 H 2.947286 8.231442 9.623639 7.565865 3.339869 36 H 3.089804 6.836845 8.250069 6.294152 2.888252 37 H 1.094340 7.448903 8.697559 6.530453 2.184224 38 H 1.094570 6.069362 7.234305 5.231813 2.183767 39 H 2.169335 6.467542 7.786246 5.484134 1.095363 40 H 2.614718 6.450496 7.487523 5.210497 2.212783 41 H 3.332785 4.192552 5.139873 3.010088 2.833671 42 H 4.203178 4.067780 5.255480 3.004499 2.801668 43 H 5.466688 9.647357 11.059342 9.200865 5.569589 44 H 9.579746 3.322535 2.035715 4.419477 9.006876 45 H 8.691170 2.641005 2.050426 4.010363 8.182546 46 H 6.325634 8.962017 10.329581 8.645753 5.925741 47 H 6.030373 7.982705 9.330196 7.870480 5.752100 48 H 4.415264 6.325993 7.278474 4.977576 3.164939 49 H 5.301518 4.032000 4.637278 2.666438 4.284328 50 H 8.570974 11.397430 12.726998 11.349948 8.705269 11 12 13 14 15 11 C 0.000000 12 C 1.541858 0.000000 13 C 2.380993 1.545577 0.000000 14 C 7.002116 7.702923 6.756503 0.000000 15 C 8.488933 9.141638 8.154006 1.539465 0.000000 16 N 8.111676 6.663471 6.037182 11.041590 11.980282 17 N 6.694009 7.238803 6.111747 1.458385 2.554422 18 N 6.891175 5.352957 5.162512 11.261177 12.418372 19 N 4.558259 3.028040 3.089450 9.703227 11.014195 20 N 5.894906 4.730956 3.651853 7.971361 8.959534 21 N 3.698248 2.520461 1.451033 7.326991 8.589835 22 O 1.406364 2.422467 2.986738 7.239352 8.773118 23 O 2.387645 1.392589 2.483914 8.865266 10.335789 24 O 9.289059 9.892603 8.792236 2.388345 1.346868 25 O 9.024794 9.685274 8.783008 2.436694 1.210028 26 O 2.403285 2.349868 1.431692 5.473079 6.866036 27 S 4.188867 4.711166 4.285583 4.158039 5.287084 28 H 5.463140 6.027024 6.076692 5.848259 6.652949 29 H 5.435874 6.369822 6.346294 4.813235 5.674365 30 H 6.353713 6.962045 6.652258 4.529580 5.076604 31 H 6.267683 4.789895 5.116820 11.766088 13.070379 32 H 4.874448 4.205079 2.836952 5.865752 6.924629 33 H 6.516022 6.922636 5.965640 2.161861 2.787336 34 H 6.835675 7.562800 6.882205 2.158816 2.622855 35 H 4.717779 5.743986 5.297581 2.867998 4.202889 36 H 4.383433 5.028905 4.159071 2.675405 4.146536 37 H 2.961531 4.102809 4.403162 5.539222 6.845766 38 H 2.746823 3.225329 3.603803 6.320939 7.574983 39 H 2.152855 3.231640 2.974241 4.953916 6.472643 40 H 1.100942 2.200199 3.337254 7.556961 9.009655 41 H 2.183754 1.101642 2.157679 8.028200 9.397352 42 H 2.753545 2.177191 1.097198 6.823436 8.253074 43 H 6.975815 7.867130 7.063553 1.099888 2.113656 44 H 8.900605 7.412846 6.889889 12.047183 12.985592 45 H 8.363378 6.995128 6.189814 10.603352 11.446215 46 H 7.249262 7.853202 6.731691 2.048316 2.866715 47 H 7.171324 7.524575 6.270948 2.050948 2.698439 48 H 1.919060 2.389754 3.151887 8.125353 9.658420 49 H 3.243461 1.922120 2.683085 9.371044 10.801147 50 H 10.194572 10.789103 9.688884 3.230827 1.884186 16 17 18 19 20 16 N 0.000000 17 N 10.275904 0.000000 18 N 2.318916 10.499825 0.000000 19 N 4.163718 8.993839 2.408043 0.000000 20 N 3.078371 7.235486 3.720161 3.589492 0.000000 21 N 4.628676 6.634912 4.039833 2.459417 2.260025 22 O 8.815324 6.782787 7.487838 5.099801 6.635930 23 O 6.824280 8.289972 5.135885 2.745265 5.380596 24 O 12.436935 2.770707 12.953315 11.615415 9.458829 25 O 12.438530 3.643907 12.940925 11.587227 9.460072 26 O 6.865355 5.008507 6.309257 4.387985 4.108137 27 S 8.704743 4.516810 8.549951 6.893543 5.863010 28 H 9.932994 6.585333 9.731178 8.192837 7.446837 29 H 10.980070 5.717375 10.686219 8.907373 8.247028 30 H 10.455525 5.488331 10.537741 9.072323 7.734226 31 H 4.373905 11.036315 2.055761 2.063318 5.120691 32 H 5.203295 5.169730 5.515704 4.516073 2.125575 33 H 9.558900 2.711642 9.963640 8.638209 6.558589 34 H 11.036850 3.397053 11.238287 9.701335 8.043076 35 H 10.509315 3.427409 10.214992 8.304214 7.524953 36 H 9.079910 2.486080 8.939288 7.177408 6.035347 37 H 9.745096 5.867713 9.007156 6.940608 7.144085 38 H 8.247816 6.482610 7.547555 5.668605 5.864139 39 H 8.881906 4.672611 8.118439 5.951441 6.151108 40 H 8.729019 7.427035 7.419259 5.122827 6.652280 41 H 6.364260 7.694797 5.113212 3.002044 4.592079 42 H 6.417011 6.000632 5.493546 3.431424 4.113887 43 H 11.782153 2.068689 11.823798 10.103484 8.704100 44 H 1.009938 11.265590 2.502277 4.710394 4.081686 45 H 1.009003 9.839097 3.237705 4.779722 2.812390 46 H 10.971109 1.017456 11.152305 9.612673 7.972006 47 H 9.843605 1.019336 10.279576 8.978306 6.855052 48 H 8.586332 7.584530 7.062692 4.669168 6.691027 49 H 5.982734 8.731130 4.181872 1.832799 4.887951 50 H 13.123230 3.729388 13.742373 12.475124 10.185016 21 22 23 24 25 21 N 0.000000 22 O 4.406194 0.000000 23 O 3.254322 2.635063 0.000000 24 O 9.194710 9.430872 11.007648 0.000000 25 O 9.166888 9.443628 10.946629 2.259666 0.000000 26 O 2.331803 3.192827 3.596141 7.609206 7.433759 27 S 4.815212 5.150749 6.083087 6.405028 5.442866 28 H 6.508389 6.606133 7.350489 7.939835 6.398938 29 H 7.072320 6.283151 7.648947 6.956016 5.492066 30 H 7.045983 7.320581 8.333230 6.397229 4.687998 31 H 4.490536 6.698412 4.105704 13.656988 13.632497 32 H 2.153602 5.578880 5.209726 7.473640 7.475940 33 H 6.224293 7.140986 8.222792 3.833200 3.009452 34 H 7.393770 7.420896 8.870463 3.944964 2.466791 35 H 6.222390 5.096674 6.926132 5.224112 4.597204 36 H 4.910939 4.743762 6.203081 4.934198 4.807826 37 H 5.434363 3.818672 5.259519 7.922389 7.076138 38 H 4.295236 4.051116 4.511309 8.649567 7.765831 39 H 4.266691 2.355319 4.226667 7.226585 7.097982 40 H 4.515898 2.079305 2.882261 9.906004 9.438619 41 H 2.638880 3.353632 2.083962 10.242601 9.821728 42 H 2.100907 2.813397 2.635803 8.750764 9.007202 43 H 7.816836 7.082176 8.975269 2.834930 2.902148 44 H 5.517745 9.573229 7.441376 13.428132 13.443814 45 H 4.746321 9.086256 7.310230 11.861535 11.885538 46 H 7.323323 7.156169 8.807432 2.670815 4.057868 47 H 6.575174 7.344755 8.585877 2.742002 3.725261 48 H 4.449021 0.976966 2.060314 10.277584 10.349517 49 H 2.991987 3.576666 0.995100 11.444566 11.408625 50 H 10.037567 10.375361 11.929702 0.977184 2.316555 26 27 28 29 30 26 O 0.000000 27 S 2.910356 0.000000 28 H 4.897603 2.391029 0.000000 29 H 5.031222 2.436428 1.797674 0.000000 30 H 5.298706 2.393888 1.780527 1.797664 0.000000 31 H 6.429034 8.856408 9.940235 10.768729 10.956187 32 H 2.598135 4.091744 6.047441 6.528076 6.063077 33 H 4.638016 2.881882 4.497356 4.107263 3.193565 34 H 5.461565 3.106152 4.062094 3.121959 2.510943 35 H 3.945513 2.414435 3.953798 2.678231 3.396246 36 H 2.848462 2.372752 4.643178 3.954957 4.109000 37 H 3.353547 2.428400 3.028773 2.558080 3.851089 38 H 2.766609 2.366517 2.850933 3.420203 4.061385 39 H 2.079679 3.129649 4.972927 4.411209 5.273941 40 H 3.258455 4.431533 5.220116 5.254000 6.343347 41 H 2.705969 4.586456 5.561303 6.196336 6.671886 42 H 2.079403 4.969026 6.926791 6.980395 7.361782 43 H 5.786123 4.483674 6.037327 4.727410 4.816000 44 H 7.791184 9.671463 10.833992 11.919569 11.411574 45 H 6.855429 8.507922 9.793444 10.822847 10.159358 46 H 5.724130 5.430229 7.481779 6.481472 6.381029 47 H 5.236446 4.827874 6.905416 6.253784 5.757212 48 H 3.738111 5.953532 7.356029 7.164318 8.162614 49 H 3.976345 6.547600 7.816751 8.276429 8.797036 50 H 8.487925 7.121368 8.484103 7.528745 6.850378 31 32 33 34 35 31 H 0.000000 32 H 6.448275 0.000000 33 H 10.667231 4.569897 0.000000 34 H 11.728918 6.036333 1.764988 0.000000 35 H 10.312812 5.506404 3.093393 2.522738 0.000000 36 H 9.234644 3.947425 2.542713 3.081693 1.790120 37 H 8.748176 5.597955 5.004361 4.673597 2.774894 38 H 7.421188 4.675538 5.220482 5.359904 3.964653 39 H 7.884931 4.484059 4.852327 5.082452 2.827057 40 H 6.655702 5.707671 7.018002 7.129858 5.019474 41 H 4.659814 4.270296 6.984760 7.614838 6.015372 42 H 5.350812 3.286206 6.335946 7.267643 5.554569 43 H 12.159512 6.579124 3.060581 2.506415 2.622322 44 H 4.477809 6.204591 10.567377 12.040531 11.485850 45 H 5.271035 4.883289 9.083317 10.632831 10.307781 46 H 11.631001 5.952931 3.688461 4.170046 4.050964 47 H 10.997732 4.876736 2.668935 3.763824 4.187300 48 H 6.071236 5.919341 7.965617 8.337715 6.054524 49 H 3.127437 5.106306 8.585995 9.382887 7.599645 50 H 14.512256 8.244415 4.453014 4.461247 6.017968 36 37 38 39 40 36 H 0.000000 37 H 3.496045 0.000000 38 H 4.030566 1.789393 0.000000 39 H 2.452544 2.446387 3.080934 0.000000 40 H 5.027871 2.737661 2.563391 2.834935 0.000000 41 H 5.397444 4.112164 2.825219 3.839743 2.428458 42 H 4.318431 4.981166 4.489353 3.077756 3.822718 43 H 2.946679 5.396255 6.461288 4.861438 7.461631 44 H 10.066710 10.635316 9.110032 9.783162 9.483895 45 H 8.825299 9.778827 8.323578 8.902045 9.026646 46 H 3.267549 6.550637 7.296268 5.187132 8.007902 47 H 3.023184 6.473265 6.854260 5.280118 7.950813 48 H 5.598240 4.660076 4.662592 3.274840 2.478484 49 H 6.724932 5.997197 5.030601 4.970700 3.740907 50 H 5.823810 8.703733 9.416132 8.144567 10.782081 41 42 43 44 45 41 H 0.000000 42 H 3.059795 0.000000 43 H 8.258404 7.071009 0.000000 44 H 7.101429 7.234642 12.782411 0.000000 45 H 6.713045 6.569420 11.407489 1.745753 0.000000 46 H 8.405608 6.477501 2.282149 11.944951 10.541678 47 H 7.923409 6.189555 2.918294 10.829508 9.326556 48 H 3.361794 2.887130 8.003761 9.271975 8.951942 49 H 2.308178 2.876734 9.577132 6.541228 6.542114 50 H 11.095760 9.681140 3.640003 14.110795 12.504473 46 47 48 49 50 46 H 0.000000 47 H 1.625049 0.000000 48 H 7.939085 8.090539 0.000000 49 H 9.276580 8.922345 2.995520 0.000000 50 H 3.633711 3.607544 11.229652 12.353390 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042247 1.451209 2.944683 2 6 0 -5.801787 -0.148915 -0.152323 3 6 0 -1.711439 -1.683129 -0.034581 4 6 0 4.275598 -0.423755 0.470443 5 6 0 3.202664 0.631119 0.199169 6 6 0 0.973907 2.218268 1.165845 7 6 0 -3.812472 -1.901356 0.184990 8 6 0 -5.155151 -2.301843 0.378791 9 6 0 -3.615284 -0.567793 -0.174808 10 6 0 0.315927 2.037873 -0.203352 11 6 0 -0.865809 3.004455 -0.439284 12 6 0 -2.095363 2.091230 -0.261688 13 6 0 -1.539373 0.746797 -0.783399 14 6 0 5.058610 -0.707426 -0.830210 15 6 0 6.262780 -1.604507 -0.490841 16 7 0 -5.493392 -3.551526 0.745563 17 7 0 4.156631 -1.182279 -1.873203 18 7 0 -6.134586 -1.391111 0.198892 19 7 0 -4.574782 0.355839 -0.361327 20 7 0 -2.610689 -2.581289 0.271187 21 7 0 -2.243407 -0.424645 -0.296003 22 8 0 -0.783530 3.464170 -1.765841 23 8 0 -3.156748 2.620456 -0.991540 24 8 0 6.665215 -2.316451 -1.560998 25 8 0 6.797757 -1.648478 0.593610 26 8 0 -0.201186 0.700637 -0.276578 27 16 0 2.021056 0.758044 1.601857 28 1 0 2.371082 1.710136 3.767041 29 1 0 3.589872 2.331814 2.600979 30 1 0 3.730886 0.671301 3.275074 31 1 0 -6.628290 0.543693 -0.289926 32 1 0 -0.645141 -1.851609 -0.078464 33 1 0 3.810211 -1.358055 0.810469 34 1 0 4.981588 -0.110688 1.243062 35 1 0 3.622946 1.626133 0.017602 36 1 0 2.596385 0.325008 -0.658991 37 1 0 1.600139 3.115174 1.197026 38 1 0 0.229636 2.260595 1.967313 39 1 0 1.048562 2.196238 -1.002093 40 1 0 -0.874268 3.840364 0.277136 41 1 0 -2.330331 1.970699 0.807834 42 1 0 -1.523600 0.752278 -1.880470 43 1 0 5.494345 0.237928 -1.185448 44 1 0 -6.471560 -3.798210 0.793627 45 1 0 -4.792112 -4.274667 0.803543 46 1 0 4.608403 -1.129577 -2.783335 47 1 0 3.932557 -2.166343 -1.730183 48 1 0 -1.704030 3.628849 -2.048727 49 1 0 -3.916040 1.988978 -0.869330 50 1 0 7.451046 -2.829679 -1.289049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2719639 0.0760195 0.0667710 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2731.2708235923 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1688.02401967 A.U. after 8 cycles Convg = 0.8952D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000246791 RMS 0.000038390 Step number 31 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.16D+00 RLast= 2.79D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00043 0.00111 0.00245 0.00281 0.00311 Eigenvalues --- 0.00345 0.00398 0.00494 0.00606 0.00635 Eigenvalues --- 0.00715 0.00928 0.01366 0.01802 0.02096 Eigenvalues --- 0.02135 0.02225 0.02317 0.02372 0.02457 Eigenvalues --- 0.02645 0.02756 0.03240 0.03472 0.03670 Eigenvalues --- 0.03788 0.03893 0.03980 0.04038 0.04202 Eigenvalues --- 0.04236 0.04351 0.04368 0.04396 0.04714 Eigenvalues --- 0.04860 0.04935 0.05095 0.05216 0.05230 Eigenvalues --- 0.05553 0.05729 0.05886 0.06139 0.06328 Eigenvalues --- 0.06483 0.06614 0.07215 0.07375 0.07713 Eigenvalues --- 0.07777 0.07828 0.09109 0.09260 0.09740 Eigenvalues --- 0.11566 0.11925 0.12619 0.12813 0.13606 Eigenvalues --- 0.13966 0.14447 0.15446 0.15930 0.15963 Eigenvalues --- 0.16000 0.16001 0.16002 0.16011 0.16036 Eigenvalues --- 0.16072 0.16255 0.16406 0.16905 0.17589 Eigenvalues --- 0.17759 0.18054 0.19175 0.20362 0.20779 Eigenvalues --- 0.22310 0.22573 0.23125 0.23722 0.23853 Eigenvalues --- 0.24259 0.24826 0.25000 0.25024 0.25270 Eigenvalues --- 0.25811 0.25910 0.26075 0.26684 0.27830 Eigenvalues --- 0.27921 0.28383 0.28707 0.29177 0.29744 Eigenvalues --- 0.33960 0.34127 0.34322 0.34346 0.34390 Eigenvalues --- 0.34444 0.34528 0.34639 0.34674 0.34718 Eigenvalues --- 0.34835 0.34870 0.34894 0.34988 0.35386 Eigenvalues --- 0.36441 0.36954 0.38156 0.38978 0.39901 Eigenvalues --- 0.41474 0.42094 0.43131 0.43972 0.44021 Eigenvalues --- 0.44095 0.44641 0.47157 0.50011 0.50724 Eigenvalues --- 0.50939 0.51559 0.51923 0.52929 0.53856 Eigenvalues --- 0.55274 0.55761 0.61235 0.62994 0.64808 Eigenvalues --- 0.72260 0.80435 0.84937 0.979361000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.310 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.40017 -1.03270 -1.11608 0.74860 Cosine: 0.688 > 0.500 Length: 1.905 GDIIS step was calculated using 4 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00656106 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44661 0.00009 0.00032 0.00017 0.00049 3.44710 R2 2.06472 -0.00001 -0.00002 -0.00002 -0.00004 2.06468 R3 2.06447 -0.00000 -0.00001 -0.00001 -0.00002 2.06445 R4 2.06287 -0.00001 -0.00001 -0.00002 -0.00003 2.06284 R5 2.51920 0.00001 0.00008 0.00000 0.00008 2.51927 R6 2.53815 0.00000 -0.00004 -0.00002 -0.00006 2.53809 R7 2.05429 -0.00004 -0.00006 -0.00004 -0.00009 2.05420 R8 2.47030 0.00005 0.00018 0.00003 0.00022 2.47051 R9 2.62877 -0.00006 -0.00025 -0.00005 -0.00031 2.62846 R10 2.04169 -0.00003 -0.00005 -0.00003 -0.00008 2.04161 R11 2.88920 0.00008 0.00032 0.00014 0.00046 2.88966 R12 2.91856 -0.00006 -0.00033 -0.00017 -0.00050 2.91806 R13 2.07450 0.00001 -0.00003 0.00002 -0.00001 2.07449 R14 2.06437 0.00000 0.00011 0.00000 0.00012 2.06448 R15 3.47414 0.00008 -0.00007 0.00016 0.00010 3.47423 R16 2.06979 -0.00000 0.00002 -0.00000 0.00001 2.06981 R17 2.06812 -0.00002 -0.00013 0.00002 -0.00012 2.06800 R18 2.89084 -0.00002 -0.00008 -0.00001 -0.00009 2.89075 R19 3.49414 0.00010 0.00043 0.00019 0.00062 3.49476 R20 2.06800 0.00001 -0.00004 0.00002 -0.00001 2.06799 R21 2.06844 -0.00002 -0.00002 -0.00002 -0.00004 2.06840 R22 2.67297 0.00004 0.00015 0.00006 0.00021 2.67317 R23 2.63664 -0.00003 -0.00009 0.00001 -0.00008 2.63656 R24 2.61440 -0.00001 -0.00008 -0.00000 -0.00007 2.61433 R25 2.54281 -0.00015 -0.00033 -0.00014 -0.00047 2.54235 R26 2.55014 0.00001 0.00002 -0.00000 0.00002 2.55016 R27 2.54133 -0.00003 -0.00009 -0.00000 -0.00010 2.54123 R28 2.61659 0.00003 -0.00009 0.00003 -0.00007 2.61652 R29 2.91927 -0.00008 -0.00023 -0.00019 -0.00042 2.91885 R30 2.71291 0.00025 0.00091 0.00035 0.00126 2.71416 R31 2.06994 -0.00003 -0.00005 -0.00001 -0.00006 2.06988 R32 2.91369 -0.00005 -0.00036 0.00033 -0.00003 2.91366 R33 2.65764 0.00010 0.00018 0.00006 0.00024 2.65788 R34 2.08048 0.00002 0.00007 -0.00001 0.00005 2.08053 R35 2.92072 0.00014 0.00061 0.00003 0.00064 2.92135 R36 2.63161 0.00002 -0.00011 0.00000 -0.00011 2.63151 R37 2.08180 0.00001 0.00004 -0.00000 0.00004 2.08184 R38 2.74206 -0.00009 -0.00039 -0.00003 -0.00042 2.74163 R39 2.70551 0.00003 0.00006 0.00005 0.00011 2.70562 R40 2.07340 -0.00001 -0.00004 0.00001 -0.00003 2.07338 R41 2.90917 0.00003 -0.00011 0.00005 -0.00006 2.90911 R42 2.75595 0.00009 0.00061 0.00008 0.00070 2.75665 R43 2.07849 -0.00003 -0.00020 -0.00004 -0.00025 2.07824 R44 2.54521 -0.00014 -0.00021 -0.00010 -0.00031 2.54490 R45 2.28662 -0.00000 0.00004 0.00002 0.00005 2.28668 R46 1.90851 -0.00006 -0.00010 -0.00004 -0.00014 1.90836 R47 1.90674 -0.00006 -0.00011 -0.00005 -0.00016 1.90658 R48 1.92271 0.00004 0.00015 0.00001 0.00016 1.92287 R49 1.92627 0.00004 0.00018 -0.00000 0.00017 1.92644 R50 1.84620 0.00009 0.00023 0.00001 0.00024 1.84644 R51 1.88047 -0.00010 -0.00024 -0.00005 -0.00029 1.88017 R52 1.84661 0.00007 0.00014 0.00002 0.00016 1.84677 A1 1.87578 0.00001 0.00008 -0.00004 0.00004 1.87582 A2 1.93412 -0.00003 -0.00019 0.00001 -0.00018 1.93394 A3 1.88023 -0.00002 -0.00012 -0.00010 -0.00022 1.88001 A4 1.93231 0.00002 0.00009 0.00005 0.00014 1.93246 A5 1.90607 0.00001 -0.00001 0.00005 0.00004 1.90610 A6 1.93360 0.00002 0.00014 0.00002 0.00017 1.93376 A7 2.23856 -0.00004 -0.00016 0.00001 -0.00015 2.23841 A8 2.02331 0.00001 -0.00001 -0.00002 -0.00003 2.02328 A9 2.02131 0.00003 0.00017 0.00001 0.00018 2.02149 A10 1.98501 -0.00000 -0.00005 -0.00001 -0.00006 1.98495 A11 2.19109 -0.00003 -0.00019 -0.00009 -0.00028 2.19081 A12 2.10698 0.00003 0.00025 0.00011 0.00036 2.10733 A13 1.91038 0.00002 0.00018 0.00000 0.00018 1.91056 A14 1.92268 0.00001 0.00029 0.00013 0.00041 1.92309 A15 1.96199 -0.00003 -0.00072 -0.00004 -0.00076 1.96123 A16 1.89595 -0.00001 0.00051 -0.00023 0.00029 1.89624 A17 1.89717 0.00000 0.00001 0.00007 0.00007 1.89724 A18 1.87424 0.00000 -0.00023 0.00005 -0.00018 1.87407 A19 1.94261 -0.00001 -0.00033 -0.00002 -0.00035 1.94226 A20 1.96809 -0.00001 -0.00024 0.00002 -0.00021 1.96787 A21 1.91231 -0.00000 0.00030 0.00004 0.00034 1.91265 A22 1.88640 0.00002 0.00022 0.00011 0.00033 1.88673 A23 1.83540 0.00000 0.00028 -0.00026 0.00003 1.83543 A24 1.91419 0.00000 -0.00021 0.00008 -0.00012 1.91407 A25 1.94069 -0.00005 -0.00030 -0.00012 -0.00042 1.94027 A26 1.94796 0.00008 0.00071 0.00020 0.00091 1.94887 A27 1.94707 -0.00001 0.00001 0.00020 0.00021 1.94728 A28 1.89279 -0.00003 -0.00031 -0.00017 -0.00048 1.89230 A29 1.81621 0.00002 0.00000 -0.00008 -0.00008 1.81613 A30 1.91405 -0.00002 -0.00018 -0.00005 -0.00023 1.91382 A31 2.02651 -0.00001 -0.00017 -0.00002 -0.00019 2.02632 A32 2.31432 0.00002 0.00016 0.00002 0.00018 2.31450 A33 1.94232 -0.00001 -0.00000 0.00000 0.00000 1.94232 A34 2.13994 0.00000 -0.00004 0.00003 -0.00000 2.13993 A35 2.07100 -0.00000 0.00004 -0.00003 0.00001 2.07100 A36 2.07221 -0.00000 0.00000 0.00000 0.00001 2.07222 A37 2.20356 0.00001 0.00015 0.00004 0.00020 2.20376 A38 1.83528 0.00001 0.00001 -0.00002 -0.00002 1.83526 A39 2.24434 -0.00002 -0.00017 -0.00002 -0.00018 2.24416 A40 1.97353 0.00005 0.00084 0.00010 0.00093 1.97447 A41 1.88644 -0.00003 -0.00082 0.00006 -0.00077 1.88567 A42 1.92616 -0.00002 0.00014 -0.00001 0.00014 1.92630 A43 1.87495 -0.00001 -0.00029 -0.00010 -0.00036 1.87459 A44 1.88580 0.00002 0.00028 0.00021 0.00049 1.88629 A45 1.91601 -0.00002 -0.00018 -0.00028 -0.00047 1.91554 A46 1.79450 0.00008 0.00031 0.00022 0.00056 1.79506 A47 1.87951 -0.00001 0.00006 -0.00034 -0.00029 1.87922 A48 1.96228 -0.00004 -0.00008 -0.00023 -0.00032 1.96196 A49 1.92720 -0.00003 -0.00054 0.00049 -0.00006 1.92715 A50 1.94833 -0.00001 0.00027 0.00001 0.00027 1.94860 A51 1.94557 0.00002 -0.00002 -0.00012 -0.00013 1.94544 A52 1.76141 -0.00001 -0.00059 0.00003 -0.00055 1.76086 A53 1.89899 -0.00004 -0.00046 0.00035 -0.00012 1.89887 A54 1.92486 0.00003 0.00034 0.00014 0.00048 1.92534 A55 2.01290 0.00006 0.00063 0.00003 0.00065 2.01355 A56 1.88522 -0.00001 -0.00000 -0.00019 -0.00020 1.88502 A57 1.96908 -0.00002 0.00003 -0.00030 -0.00026 1.96881 A58 1.99800 0.00006 0.00062 0.00017 0.00078 1.99878 A59 1.81810 0.00002 -0.00017 -0.00005 -0.00021 1.81789 A60 1.91595 -0.00002 -0.00015 -0.00019 -0.00033 1.91561 A61 1.88449 -0.00002 0.00017 0.00011 0.00027 1.88476 A62 1.92502 -0.00001 -0.00022 0.00008 -0.00014 1.92488 A63 1.91844 -0.00002 -0.00026 -0.00014 -0.00041 1.91804 A64 1.89436 0.00003 0.00014 -0.00003 0.00013 1.89449 A65 1.92680 -0.00002 -0.00004 -0.00026 -0.00030 1.92650 A66 1.89123 -0.00001 0.00020 0.00007 0.00028 1.89151 A67 2.03946 -0.00002 -0.00115 -0.00000 -0.00116 2.03830 A68 1.83607 0.00001 0.00092 0.00037 0.00131 1.83738 A69 1.86909 0.00000 0.00002 -0.00011 -0.00009 1.86900 A70 1.94613 0.00004 -0.00003 0.00013 0.00011 1.94624 A71 2.17071 -0.00005 -0.00023 -0.00010 -0.00033 2.17038 A72 2.16613 0.00001 0.00032 -0.00007 0.00025 2.16637 A73 2.07519 0.00001 0.00061 0.00040 0.00100 2.07619 A74 2.10198 0.00001 0.00067 0.00040 0.00107 2.10306 A75 2.08905 0.00001 0.00069 0.00040 0.00108 2.09014 A76 1.92650 -0.00004 -0.00045 -0.00008 -0.00052 1.92597 A77 1.92831 -0.00004 -0.00043 -0.00021 -0.00064 1.92767 A78 1.84743 0.00002 0.00008 0.00001 0.00009 1.84752 A79 2.07464 0.00001 0.00006 0.00003 0.00009 2.07473 A80 1.95207 0.00004 0.00008 -0.00003 0.00005 1.95212 A81 1.81864 -0.00000 -0.00003 0.00001 -0.00002 1.81862 A82 1.84306 -0.00000 0.00008 0.00003 0.00012 1.84318 A83 2.22426 -0.00001 0.00021 0.00020 0.00045 2.22471 A84 2.20630 0.00001 0.00027 -0.00002 0.00029 2.20659 A85 1.84741 0.00004 -0.00010 -0.00003 -0.00013 1.84728 A86 1.85046 0.00006 0.00054 -0.00005 0.00049 1.85095 A87 1.87212 0.00005 0.00037 0.00010 0.00047 1.87259 A88 1.90150 -0.00006 -0.00053 0.00002 -0.00046 1.90104 A89 1.80094 -0.00004 -0.00027 -0.00019 -0.00045 1.80049 A90 1.76253 0.00000 -0.00011 -0.00014 -0.00025 1.76228 A91 1.81172 0.00003 0.00049 -0.00010 0.00039 1.81211 D1 2.98228 0.00001 -0.00102 -0.00053 -0.00155 2.98072 D2 1.11190 -0.00001 -0.00144 -0.00032 -0.00176 1.11014 D3 0.86885 0.00000 -0.00107 -0.00057 -0.00164 0.86721 D4 -1.00152 -0.00002 -0.00148 -0.00037 -0.00185 -1.00338 D5 -1.24898 0.00001 -0.00106 -0.00054 -0.00160 -1.25058 D6 -3.11935 -0.00001 -0.00147 -0.00034 -0.00181 -3.12116 D7 -0.00270 -0.00002 -0.00009 -0.00033 -0.00042 -0.00313 D8 3.13570 0.00004 0.00073 0.00056 0.00130 3.13700 D9 0.00104 0.00002 -0.00004 0.00019 0.00015 0.00119 D10 -3.13737 -0.00004 -0.00086 -0.00070 -0.00157 -3.13894 D11 0.02176 0.00001 0.00004 -0.00062 -0.00058 0.02117 D12 -3.13508 0.00000 0.00058 -0.00001 0.00056 -3.13452 D13 -0.03048 -0.00001 0.00041 0.00049 0.00089 -0.02959 D14 -3.03035 -0.00002 -0.00453 -0.00108 -0.00562 -3.03597 D15 3.12554 -0.00001 -0.00009 -0.00010 -0.00019 3.12535 D16 0.12568 -0.00002 -0.00503 -0.00166 -0.00670 0.11898 D17 2.93657 -0.00000 0.00200 -0.00396 -0.00196 2.93461 D18 -1.22320 0.00000 0.00187 -0.00381 -0.00194 -1.22514 D19 0.91405 -0.00000 0.00166 -0.00366 -0.00200 0.91205 D20 0.85297 -0.00001 0.00108 -0.00376 -0.00268 0.85029 D21 2.97638 -0.00000 0.00096 -0.00362 -0.00266 2.97372 D22 -1.16955 -0.00001 0.00075 -0.00346 -0.00271 -1.17227 D23 -1.23654 -0.00000 0.00166 -0.00389 -0.00224 -1.23878 D24 0.88687 0.00000 0.00153 -0.00375 -0.00222 0.88465 D25 3.02412 -0.00000 0.00132 -0.00359 -0.00227 3.02185 D26 2.99353 0.00000 0.00127 0.00124 0.00251 2.99604 D27 -1.03346 -0.00001 -0.00014 0.00102 0.00088 -1.03257 D28 1.00833 -0.00002 -0.00002 0.00079 0.00077 1.00910 D29 -1.18966 0.00002 0.00203 0.00127 0.00330 -1.18636 D30 1.06654 0.00001 0.00062 0.00105 0.00167 1.06821 D31 3.10833 -0.00000 0.00074 0.00081 0.00155 3.10988 D32 0.84457 0.00002 0.00204 0.00124 0.00328 0.84785 D33 3.10077 0.00001 0.00063 0.00102 0.00165 3.10242 D34 -1.14063 -0.00000 0.00075 0.00079 0.00154 -1.13909 D35 1.18158 0.00001 0.00140 0.00064 0.00204 1.18362 D36 3.01448 0.00001 0.00135 0.00040 0.00174 3.01622 D37 -0.98868 0.00002 0.00176 0.00055 0.00231 -0.98637 D38 0.84422 0.00001 0.00171 0.00030 0.00202 0.84624 D39 -3.03232 0.00000 0.00175 0.00053 0.00228 -3.03004 D40 -1.19942 0.00000 0.00170 0.00029 0.00199 -1.19743 D41 2.85046 -0.00002 -0.00265 0.00019 -0.00246 2.84800 D42 0.77722 -0.00002 -0.00225 0.00021 -0.00206 0.77516 D43 -1.31822 0.00003 -0.00160 0.00052 -0.00108 -1.31930 D44 -1.31664 -0.00004 -0.00276 0.00001 -0.00274 -1.31938 D45 2.89330 -0.00004 -0.00236 0.00003 -0.00234 2.89096 D46 0.79787 0.00001 -0.00172 0.00035 -0.00137 0.79650 D47 0.83142 -0.00001 -0.00248 0.00024 -0.00222 0.82920 D48 -1.24182 -0.00002 -0.00208 0.00026 -0.00182 -1.24364 D49 2.94593 0.00004 -0.00143 0.00058 -0.00085 2.94508 D50 2.84652 0.00001 0.00080 -0.00152 -0.00072 2.84580 D51 0.98465 0.00004 0.00098 -0.00125 -0.00027 0.98438 D52 0.69844 -0.00004 0.00031 -0.00157 -0.00126 0.69719 D53 -1.16343 -0.00001 0.00049 -0.00130 -0.00081 -1.16423 D54 -1.33833 -0.00001 0.00065 -0.00140 -0.00074 -1.33907 D55 3.08298 0.00002 0.00083 -0.00112 -0.00029 3.08269 D56 -3.12510 -0.00002 -0.00170 -0.00100 -0.00270 -3.12780 D57 0.00703 -0.00000 -0.00096 -0.00024 -0.00120 0.00582 D58 0.02620 -0.00002 -0.00128 -0.00073 -0.00201 0.02419 D59 -3.12485 0.00000 -0.00054 0.00003 -0.00051 -3.12537 D60 -0.00940 0.00000 0.00090 0.00012 0.00102 -0.00838 D61 3.13605 -0.00000 0.00107 -0.00004 0.00103 3.13708 D62 3.12452 0.00000 0.00057 -0.00009 0.00048 3.12500 D63 -0.01321 -0.00000 0.00073 -0.00025 0.00048 -0.01273 D64 3.12750 -0.00001 -0.00090 0.00028 -0.00062 3.12688 D65 -0.00473 -0.00000 -0.00049 0.00053 0.00004 -0.00469 D66 -3.05373 -0.00007 -0.00538 -0.00268 -0.00805 -3.06178 D67 -0.10951 0.00011 0.00691 0.00424 0.01116 -0.09836 D68 0.09733 -0.00008 -0.00612 -0.00343 -0.00955 0.08778 D69 3.04155 0.00009 0.00617 0.00349 0.00966 3.05121 D70 -0.00172 0.00001 0.00061 0.00034 0.00095 -0.00077 D71 3.13078 0.00003 0.00132 0.00106 0.00239 3.13317 D72 0.00536 -0.00001 -0.00039 -0.00009 -0.00048 0.00489 D73 -3.14099 -0.00001 -0.00060 0.00011 -0.00049 -3.14148 D74 0.02468 0.00001 -0.00066 -0.00012 -0.00078 0.02390 D75 3.02645 0.00002 0.00423 0.00144 0.00566 3.03211 D76 -3.11294 0.00000 -0.00049 -0.00029 -0.00077 -3.11371 D77 -0.11117 0.00001 0.00440 0.00128 0.00567 -0.10549 D78 -1.82179 0.00002 0.00093 -0.00093 0.00000 -1.82179 D79 2.42592 0.00002 0.00137 -0.00144 -0.00008 2.42584 D80 0.27596 0.00003 0.00140 -0.00090 0.00050 0.27647 D81 0.25810 0.00001 0.00022 -0.00086 -0.00064 0.25745 D82 -1.77738 0.00000 0.00066 -0.00138 -0.00072 -1.77810 D83 2.35585 0.00002 0.00070 -0.00084 -0.00014 2.35571 D84 2.32422 -0.00001 -0.00000 -0.00114 -0.00114 2.32308 D85 0.28874 -0.00001 0.00044 -0.00165 -0.00121 0.28753 D86 -1.86122 0.00001 0.00047 -0.00111 -0.00063 -1.86185 D87 2.32295 0.00004 0.00114 0.00093 0.00206 2.32502 D88 0.18807 0.00000 0.00077 0.00083 0.00161 0.18967 D89 -1.85844 -0.00001 0.00070 0.00079 0.00148 -1.85695 D90 -0.56246 0.00000 -0.00090 0.00055 -0.00036 -0.56282 D91 -2.68715 -0.00004 -0.00111 0.00034 -0.00077 -2.68792 D92 1.42764 -0.00000 -0.00107 0.00039 -0.00067 1.42697 D93 1.43869 0.00002 -0.00090 0.00047 -0.00043 1.43826 D94 -0.68599 -0.00002 -0.00111 0.00027 -0.00084 -0.68683 D95 -2.85439 0.00001 -0.00106 0.00032 -0.00074 -2.85514 D96 -2.66981 0.00001 -0.00113 0.00069 -0.00045 -2.67026 D97 1.48869 -0.00003 -0.00134 0.00049 -0.00086 1.48783 D98 -0.67971 0.00000 -0.00129 0.00053 -0.00076 -0.68047 D99 2.60451 0.00006 0.00002 0.00223 0.00226 2.60678 D100 0.65773 -0.00001 -0.00012 0.00192 0.00179 0.65951 D101 -1.51853 0.00001 -0.00006 0.00163 0.00157 -1.51695 D102 2.74789 0.00002 0.00179 0.00004 0.00183 2.74972 D103 0.69389 -0.00000 0.00137 -0.00016 0.00123 0.69512 D104 -1.35960 0.00002 0.00184 0.00012 0.00197 -1.35763 D105 -1.49265 -0.00002 0.00116 0.00048 0.00164 -1.49101 D106 2.73654 -0.00004 0.00074 0.00029 0.00103 2.73757 D107 0.68305 -0.00001 0.00121 0.00057 0.00178 0.68482 D108 0.72809 -0.00001 0.00168 -0.00006 0.00162 0.72971 D109 -1.32590 -0.00003 0.00126 -0.00025 0.00101 -1.32489 D110 2.90379 0.00000 0.00173 0.00003 0.00176 2.90555 D111 3.11432 -0.00004 -0.00319 -0.00182 -0.00500 3.10932 D112 1.15090 -0.00002 -0.00251 -0.00209 -0.00461 1.14629 D113 -1.02687 -0.00004 -0.00306 -0.00160 -0.00466 -1.03153 D114 -2.57367 -0.00001 0.00366 0.00144 0.00509 -2.56857 D115 0.73780 -0.00002 -0.00227 -0.00044 -0.00271 0.73510 D116 -0.55789 0.00004 0.00391 0.00155 0.00547 -0.55242 D117 2.75358 0.00002 -0.00201 -0.00033 -0.00233 2.75124 D118 1.53863 -0.00001 0.00356 0.00150 0.00506 1.54369 D119 -1.43308 -0.00002 -0.00236 -0.00038 -0.00274 -1.43583 D120 -0.55916 0.00002 -0.00132 -0.00047 -0.00180 -0.56095 D121 -2.68991 -0.00005 -0.00203 -0.00070 -0.00273 -2.69265 D122 1.49261 -0.00001 -0.00171 -0.00078 -0.00249 1.49012 D123 2.70983 -0.00003 0.00491 0.00049 0.00540 2.71524 D124 -0.45355 -0.00001 0.00793 -0.00123 0.00671 -0.44684 D125 0.51808 -0.00002 0.00572 0.00087 0.00660 0.52468 D126 -2.64530 0.00000 0.00874 -0.00084 0.00790 -2.63740 D127 -1.55211 -0.00002 0.00571 0.00074 0.00645 -1.54567 D128 1.56769 0.00001 0.00873 -0.00097 0.00775 1.57544 D129 2.87483 0.00002 0.00426 0.00113 0.00540 2.88023 D130 -1.37101 -0.00000 0.00383 0.00096 0.00480 -1.36621 D131 -1.23291 0.00003 0.00353 0.00086 0.00438 -1.22852 D132 0.80444 0.00001 0.00310 0.00069 0.00379 0.80823 D133 0.81938 0.00003 0.00404 0.00125 0.00528 0.82466 D134 2.85672 0.00002 0.00360 0.00108 0.00468 2.86141 D135 3.09833 0.00007 0.00429 0.00007 0.00436 3.10270 D136 -0.02154 0.00005 0.00130 0.00178 0.00307 -0.01847 Item Value Threshold Converged? Maximum Force 0.000247 0.002500 YES RMS Force 0.000038 0.001667 YES Maximum Displacement 0.032268 0.010000 NO RMS Displacement 0.006561 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.507656 0.000000 3 C 6.423388 4.370225 0.000000 4 C 3.341194 10.093657 6.128882 0.000000 5 C 2.869593 9.041518 5.430477 1.529144 0.000000 6 C 2.834005 7.299155 4.885425 4.286276 2.902612 7 C 8.112366 2.672689 2.123756 8.217338 7.452628 8 C 9.372089 2.309937 3.523368 9.606854 8.853882 9 C 7.624868 2.226345 2.210889 7.911290 6.928630 10 C 4.205424 6.497383 4.240600 4.710773 3.236567 11 C 5.398639 5.864153 4.779628 6.246280 4.753811 12 C 6.090385 4.332130 3.800168 6.886045 5.513845 13 C 5.947962 4.400770 2.548441 6.057579 4.840925 14 C 4.794065 10.886102 6.873481 1.544170 2.509299 15 C 5.615725 12.143696 7.971370 2.503301 3.852475 16 N 10.133009 3.532440 4.289973 10.250639 9.659084 17 N 5.602295 10.144755 6.154759 2.466034 2.913761 18 N 9.991300 1.333143 4.438983 10.450224 9.549110 19 N 8.377554 1.343101 3.530127 8.917603 7.799465 20 N 7.436723 4.034846 1.307340 7.207999 6.635435 21 N 6.478412 3.571817 1.390921 6.557069 5.565613 22 O 6.394055 6.389636 5.508691 6.761531 5.271139 23 O 7.436193 3.920049 4.639946 8.161469 6.768127 24 O 6.903137 12.718748 8.523443 3.664100 4.876499 25 O 5.409414 12.694878 8.512232 2.804649 4.275026 26 O 4.630824 5.665690 2.831288 4.671573 3.434695 27 S 1.824124 8.066938 4.746588 2.785533 1.838486 28 H 1.092580 9.256134 6.528686 4.365290 3.818790 29 H 1.092461 10.099061 7.150316 3.549989 2.967002 30 H 1.091608 10.162494 6.786070 3.061174 3.121579 31 H 10.239242 1.087033 5.403644 10.967104 9.840511 32 H 5.796733 5.431004 1.080375 5.142325 4.580783 33 H 3.610296 9.726858 5.584333 1.097773 2.168371 34 H 3.017305 10.868731 6.984307 1.092477 2.191661 35 H 2.987930 9.591651 6.273573 2.198494 1.095296 36 H 3.801483 8.421739 4.787697 2.158202 1.094339 37 H 2.810231 8.204700 5.958247 4.496975 3.120839 38 H 3.086123 6.835695 4.830983 5.081391 3.824200 39 H 4.483920 7.289595 4.857309 4.410838 2.922072 40 H 5.308581 6.355282 5.594644 6.690520 5.190803 41 H 5.806244 4.179896 3.799072 7.031917 5.724201 42 H 6.677454 4.701892 3.063397 6.360830 5.160314 43 H 4.955641 11.343181 7.535377 2.159776 2.706883 44 H 11.072832 3.829331 5.274943 11.258331 10.650423 45 H 9.930999 4.354257 4.112618 9.844934 9.392084 46 H 6.476512 10.769828 6.900087 3.346311 3.739839 47 H 5.973510 10.044004 5.890804 2.825027 3.471696 48 H 7.225915 5.886760 5.681786 7.650659 6.174632 49 H 7.954511 2.939361 4.362827 8.639651 7.323025 50 H 7.465151 13.552253 9.300338 4.355622 5.678647 6 7 8 9 10 6 C 0.000000 7 C 6.390780 0.000000 8 C 7.656231 1.414583 0.000000 9 C 5.535187 1.395210 2.384155 0.000000 10 C 1.529718 5.719332 7.007385 4.717031 0.000000 11 C 2.565537 5.756000 6.871286 4.515610 1.544591 12 C 3.388362 4.368516 5.391158 3.064278 2.412941 13 C 3.504997 3.621856 4.870241 2.531340 2.333765 14 C 5.407198 8.995984 10.395287 8.689530 5.515311 15 C 6.733973 10.085575 11.454983 9.923942 6.979014 16 N 8.677025 2.421200 1.345352 3.643485 8.117039 17 N 5.560152 8.246629 9.629823 7.965058 5.280278 18 N 8.031507 2.377660 1.349486 2.676500 7.316332 19 N 6.051329 2.444319 2.819171 1.344760 5.174998 20 N 6.055663 1.383442 2.562188 2.293903 5.488339 21 N 4.414938 2.207636 3.529476 1.384603 3.553829 22 O 3.638323 6.462321 7.546389 5.176787 2.383881 23 O 4.678157 4.718369 5.486335 3.323299 3.608611 24 O 7.772053 10.614639 11.962134 10.506649 7.816851 25 O 7.015006 10.600366 11.951155 10.481078 7.498315 26 O 2.400785 4.474062 5.828986 3.643296 1.436273 27 S 1.849350 6.562190 7.893187 6.054985 2.793448 28 H 2.995187 8.007099 9.177806 7.523476 4.481933 29 H 2.986799 8.861532 10.142392 8.249060 4.320858 30 H 3.800511 8.543779 9.803525 8.208483 5.062382 31 H 7.921287 3.759496 3.273312 3.213524 7.104021 32 H 4.552641 3.178594 4.555509 3.237158 4.008426 33 H 4.578045 7.656380 9.013883 7.523358 4.976239 34 H 4.637205 9.028642 10.398872 8.719597 5.336607 35 H 2.949344 8.228402 9.620904 7.564699 3.341982 36 H 3.089420 6.831074 8.244424 6.288960 2.887172 37 H 1.094333 7.449450 8.698452 6.532985 2.184825 38 H 1.094550 6.070873 7.235929 5.235439 2.183857 39 H 2.169370 6.466692 7.785445 5.483510 1.095332 40 H 2.615413 6.450064 7.487079 5.211333 2.212380 41 H 3.334129 4.191139 5.138439 3.010777 2.834088 42 H 4.202082 4.070089 5.257819 3.005394 2.800235 43 H 5.469267 9.637574 11.049532 9.193382 5.570992 44 H 9.578543 3.322974 2.036014 4.419758 9.006542 45 H 8.688818 2.641329 2.050745 4.010652 8.181856 46 H 6.328061 8.947578 10.314590 8.633340 5.927223 47 H 6.023974 7.959766 9.306859 7.849065 5.744434 48 H 4.415779 6.326692 7.278994 4.977806 3.165190 49 H 5.302961 4.031592 4.636974 2.665959 4.284202 50 H 8.572022 11.377552 12.706012 11.333548 8.704220 11 12 13 14 15 11 C 0.000000 12 C 1.541843 0.000000 13 C 2.380704 1.545914 0.000000 14 C 7.002166 7.699654 6.749659 0.000000 15 C 8.488789 9.137235 8.145428 1.539435 0.000000 16 N 8.110752 6.662620 6.037078 11.027587 11.960941 17 N 6.690972 7.232171 6.101791 1.458754 2.553796 18 N 6.890572 5.352395 5.162391 11.249741 12.402820 19 N 4.558548 3.028610 3.089126 9.694347 11.002528 20 N 5.893898 4.730173 3.651949 7.957524 8.941066 21 N 3.698532 2.521194 1.450808 7.317176 8.577323 22 O 1.406490 2.422508 2.986095 7.239937 8.773644 23 O 2.387484 1.392533 2.484670 8.862296 10.331563 24 O 9.288080 9.887842 8.783769 2.388275 1.346705 25 O 9.024801 9.679996 8.772898 2.436484 1.210057 26 O 2.403309 2.349995 1.431752 5.467831 6.859518 27 S 4.188712 4.710232 4.283719 4.157649 5.286710 28 H 5.462975 6.027620 6.076914 5.849036 6.655093 29 H 5.438029 6.371801 6.345994 4.813555 5.676813 30 H 6.354182 6.961618 6.650560 4.531190 5.079533 31 H 6.267596 4.789857 5.116618 11.757220 13.058417 32 H 4.873964 4.204961 2.837142 5.852512 6.907821 33 H 6.514738 6.918667 5.959738 2.161838 2.785793 34 H 6.836691 7.561695 6.878289 2.158684 2.624252 35 H 4.721365 5.746065 5.296975 2.868996 4.204622 36 H 4.382101 5.026240 4.154577 2.675083 4.146041 37 H 2.964250 4.105537 4.404471 5.541327 6.848877 38 H 2.747037 3.226780 3.605602 6.321256 7.575455 39 H 2.153005 3.231741 2.973463 4.954972 6.473748 40 H 1.100971 2.200403 3.337315 7.558881 9.011924 41 H 2.184105 1.101663 2.157840 8.024621 9.392550 42 H 2.751874 2.177233 1.097184 6.815108 8.243061 43 H 6.978460 7.866619 7.058935 1.099759 2.114552 44 H 8.899659 7.411952 6.890506 12.033662 12.966438 45 H 8.362178 6.994059 6.190508 10.588692 11.425511 46 H 7.250796 7.850380 6.724740 2.048348 2.863661 47 H 7.162613 7.511467 6.254822 2.050904 2.698279 48 H 1.919170 2.390324 3.152564 8.125748 9.658490 49 H 3.243346 1.922301 2.682143 9.364719 10.793068 50 H 10.193604 10.783301 9.678717 3.231101 1.884424 16 17 18 19 20 16 N 0.000000 17 N 10.259320 0.000000 18 N 2.318717 10.484801 0.000000 19 N 4.163460 8.980604 2.407966 0.000000 20 N 3.078482 7.219732 3.720273 3.589436 0.000000 21 N 4.628508 6.621410 4.039690 2.459228 2.259937 22 O 8.814518 6.780424 7.486991 5.098721 6.635455 23 O 6.824005 8.283501 5.135546 2.745203 5.380914 24 O 12.418782 2.771454 12.938021 11.603203 9.442285 25 O 12.414080 3.642021 12.921876 11.573705 9.436681 26 O 6.864410 5.001092 6.308574 4.387873 4.106998 27 S 8.700971 4.515083 8.547337 6.892908 5.858048 28 H 9.933467 6.584824 9.732979 8.196810 7.445110 29 H 10.978611 5.716470 10.687029 8.910502 8.243259 30 H 10.450736 5.489175 10.535030 9.072426 7.727930 31 H 4.373688 11.023060 2.055739 2.063368 5.120790 32 H 5.203310 5.154768 5.515705 4.515967 2.125491 33 H 9.546586 2.712334 9.953346 8.630573 6.546021 34 H 11.027798 3.397139 11.231793 9.697528 8.033117 35 H 10.505743 3.428117 10.213386 8.304382 7.520306 36 H 9.074068 2.484935 8.933832 7.172546 6.029289 37 H 9.745519 5.867860 9.009066 6.944467 7.143026 38 H 8.249237 6.480721 7.549885 5.673154 5.864310 39 H 8.880968 4.671753 8.117590 5.950764 6.150146 40 H 8.728337 7.425641 7.419184 5.124362 6.651209 41 H 6.362563 7.687750 5.112433 3.004106 4.589889 42 H 6.419227 5.989396 5.495241 3.431222 4.116586 43 H 11.770842 2.068841 11.815375 10.097542 8.692694 44 H 1.009863 11.250144 2.502580 4.710716 4.082258 45 H 1.008920 9.823470 3.238115 4.780107 2.812799 46 H 10.954359 1.017540 11.138318 9.601333 7.956785 47 H 9.819359 1.019427 10.256751 8.957626 6.831854 48 H 8.586699 7.581904 7.062720 4.668641 6.692042 49 H 5.982184 8.720594 4.181666 1.832513 4.887350 50 H 13.099634 3.729145 13.722972 12.460231 10.163774 21 22 23 24 25 21 N 0.000000 22 O 4.405333 0.000000 23 O 3.254827 2.635219 0.000000 24 O 9.182454 9.430088 11.002769 0.000000 25 O 9.152062 9.444901 10.941729 2.259693 0.000000 26 O 2.331900 3.193107 3.596717 7.603363 7.425517 27 S 4.814151 5.150676 6.082196 6.405430 5.440974 28 H 6.511267 6.605543 7.350840 7.942312 6.400735 29 H 7.073333 6.284572 7.651033 6.957429 5.496263 30 H 7.045086 7.321148 8.332840 6.400767 4.690078 31 H 4.490415 6.697426 4.105174 13.644366 13.618489 32 H 2.153634 5.578567 5.210415 7.459020 7.454987 33 H 6.216347 7.140485 8.219031 3.835075 3.002818 34 H 7.388716 7.421969 8.869563 3.946329 2.468056 35 H 6.221076 5.100335 6.928652 5.224699 4.599959 36 H 4.905774 4.742448 6.200619 4.934140 4.806431 37 H 5.436914 3.820844 5.262207 7.924562 7.080151 38 H 4.299548 4.051105 4.512230 8.650117 7.765619 39 H 4.266092 2.355097 4.226828 7.226908 7.099397 40 H 4.517074 2.079345 2.881915 9.907187 9.441552 41 H 2.640324 3.354034 2.083751 10.237678 9.815691 42 H 2.100600 2.810973 2.637033 8.740602 8.996024 43 H 7.809432 7.085179 8.975209 2.832783 2.905757 44 H 5.518091 9.573314 7.441632 13.410618 13.418937 45 H 4.746637 9.086538 7.310769 11.843289 11.858273 46 H 7.311532 7.158783 8.804945 2.666220 4.054982 47 H 6.554598 7.337527 8.573000 2.747569 3.721237 48 H 4.449224 0.977093 2.060919 10.276419 10.350100 49 H 2.991156 3.575419 0.994944 11.435573 11.399736 50 H 10.022586 10.375014 11.923812 0.977271 2.317096 26 27 28 29 30 26 O 0.000000 27 S 2.908023 0.000000 28 H 4.896502 2.391278 0.000000 29 H 5.029679 2.436517 1.797737 0.000000 30 H 5.296411 2.393937 1.780522 1.797748 0.000000 31 H 6.428746 8.855328 9.943755 10.772026 10.955862 32 H 2.597482 4.087422 6.046023 6.523881 6.057682 33 H 4.633198 2.880835 4.497273 4.106337 3.193706 34 H 5.458027 3.106603 4.063678 3.122313 2.513177 35 H 3.944796 2.414748 3.952350 2.675698 3.395403 36 H 2.844903 2.372778 4.642828 3.953232 4.109674 37 H 3.353751 2.428308 3.026062 2.558174 3.850557 38 H 2.767226 2.366732 2.850551 3.421911 4.061290 39 H 2.079895 3.130070 4.971934 4.410708 5.274382 40 H 3.258405 4.432017 5.220310 5.257754 6.344728 41 H 2.705403 4.585364 5.562575 6.199256 6.671411 42 H 2.079156 4.966176 6.925507 6.977945 7.358948 43 H 5.782774 4.484476 6.038819 4.728552 4.818074 44 H 7.790421 9.666486 10.831977 11.916620 11.404767 45 H 6.854358 8.501510 9.789207 10.817464 10.150297 46 H 5.720049 5.430852 7.483246 6.483093 6.383015 47 H 5.223260 4.821182 6.900704 6.249508 5.754472 48 H 3.739383 5.953667 7.355730 7.166054 8.163266 49 H 3.975724 6.546517 7.818916 8.279145 8.796859 50 H 8.480671 7.121167 8.486899 7.531684 6.854078 31 32 33 34 35 31 H 0.000000 32 H 6.448283 0.000000 33 H 10.659168 4.558468 0.000000 34 H 11.725055 6.026801 1.764916 0.000000 35 H 10.313215 5.501383 3.093546 2.521446 0.000000 36 H 9.229866 3.941450 2.544569 3.081603 1.789998 37 H 8.751808 5.596784 5.004508 4.675200 2.777115 38 H 7.424740 4.676317 5.219488 5.361098 3.966420 39 H 7.884235 4.483344 4.853246 5.083358 2.829793 40 H 6.656593 5.707219 7.017754 7.132552 5.024212 41 H 4.660638 4.269254 6.979925 7.613720 6.017444 42 H 5.351373 3.287714 6.329712 7.262195 5.552079 43 H 12.153866 6.567904 3.060583 2.505841 2.624160 44 H 4.478089 6.205097 10.554625 12.030809 11.482256 45 H 5.271514 4.883632 9.069231 10.621201 10.302717 46 H 11.619642 5.939037 3.688475 4.170242 4.055169 47 H 10.976794 4.854811 2.666133 3.762150 4.185130 48 H 6.070601 5.920473 7.965023 8.338812 6.058329 49 H 3.127616 5.105589 8.579911 9.380307 7.600662 50 H 14.496662 8.226063 4.452598 4.463136 6.019744 36 37 38 39 40 36 H 0.000000 37 H 3.495636 0.000000 38 H 4.030230 1.789227 0.000000 39 H 2.452126 2.446864 3.080972 0.000000 40 H 5.027371 2.741095 2.563192 2.835114 0.000000 41 H 5.394733 4.115409 2.827274 3.840022 2.429386 42 H 4.312501 4.980560 4.489727 3.074898 3.821346 43 H 2.946324 5.400251 6.463510 4.863891 7.466408 44 H 10.061269 10.634779 9.109682 9.782677 9.482565 45 H 8.819561 9.776758 8.321868 8.901447 9.024761 46 H 3.269144 6.554986 7.297811 5.190737 8.011295 47 H 3.018772 6.468780 6.846733 5.275135 7.943605 48 H 5.597251 4.662380 4.662850 3.275135 2.477889 49 H 6.720391 6.000577 5.033445 4.969576 3.741987 50 H 5.823375 8.706889 9.416433 8.145258 10.783743 41 42 43 44 45 41 H 0.000000 42 H 3.059916 0.000000 43 H 8.257857 7.064348 0.000000 44 H 7.098704 7.238630 12.771730 0.000000 45 H 6.709559 6.573979 11.395445 1.746164 0.000000 46 H 8.402145 6.469150 2.283635 11.929724 10.526048 47 H 7.909300 6.173233 2.918634 10.806452 9.303562 48 H 3.362462 2.886844 8.006638 9.273413 8.953852 49 H 2.309934 2.875484 9.573800 6.541436 6.542264 50 H 11.089555 9.669450 3.640331 14.087540 12.480082 46 47 48 49 50 46 H 0.000000 47 H 1.625242 0.000000 48 H 7.941299 8.082849 0.000000 49 H 9.269189 8.904958 2.994670 0.000000 50 H 3.629047 3.610043 11.228655 12.342869 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.043909 1.460242 2.942719 2 6 0 -5.798117 -0.156099 -0.155917 3 6 0 -1.704422 -1.680918 -0.031567 4 6 0 4.272611 -0.421349 0.470173 5 6 0 3.201672 0.635833 0.198630 6 6 0 0.973836 2.225812 1.165001 7 6 0 -3.805062 -1.903308 0.187974 8 6 0 -5.147124 -2.306142 0.381979 9 6 0 -3.610796 -0.570612 -0.176438 10 6 0 0.315313 2.043829 -0.203672 11 6 0 -0.868562 3.007275 -0.440261 12 6 0 -2.096442 2.091943 -0.262049 13 6 0 -1.537252 0.748333 -0.783460 14 6 0 5.052948 -0.709379 -0.830816 15 6 0 6.253326 -1.611766 -0.492216 16 7 0 -5.483016 -3.555844 0.749937 17 7 0 4.147577 -1.182905 -1.871988 18 7 0 -6.128357 -1.397900 0.199248 19 7 0 -4.572083 0.350435 -0.366118 20 7 0 -2.601795 -2.580162 0.277009 21 7 0 -2.239276 -0.424942 -0.298246 22 8 0 -0.787040 3.466045 -1.767324 23 8 0 -3.158889 2.619312 -0.991594 24 8 0 6.655668 -2.321119 -1.563921 25 8 0 6.784793 -1.662211 0.593711 26 8 0 -0.199497 0.704893 -0.275090 27 16 0 2.020882 0.765345 1.601838 28 1 0 2.373555 1.722342 3.764704 29 1 0 3.592850 2.338992 2.596407 30 1 0 3.731244 0.679854 3.274645 31 1 0 -6.625960 0.534652 -0.294410 32 1 0 -0.637844 -1.847492 -0.074848 33 1 0 3.805931 -1.353859 0.813306 34 1 0 4.980352 -0.107794 1.241077 35 1 0 3.624227 1.629807 0.016594 36 1 0 2.594445 0.331001 -0.659234 37 1 0 1.600702 3.122284 1.195674 38 1 0 0.230074 2.269068 1.966865 39 1 0 1.047284 2.202108 -1.002996 40 1 0 -0.878392 3.843891 0.275361 41 1 0 -2.331255 1.970936 0.807475 42 1 0 -1.519770 0.754612 -1.880486 43 1 0 5.491261 0.233811 -1.188227 44 1 0 -6.460561 -3.803181 0.805190 45 1 0 -4.779662 -4.275932 0.818390 46 1 0 4.600389 -1.137651 -2.782099 47 1 0 3.917222 -2.164882 -1.724039 48 1 0 -1.707874 3.630342 -2.049782 49 1 0 -3.915831 1.984536 -0.873220 50 1 0 7.436843 -2.841263 -1.291388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712673 0.0761938 0.0668683 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2731.7392104295 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02402459 A.U. after 10 cycles Convg = 0.5013D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000092600 RMS 0.000020259 Step number 32 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.94D+00 RLast= 3.77D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00040 0.00115 0.00244 0.00292 0.00310 Eigenvalues --- 0.00344 0.00409 0.00470 0.00518 0.00621 Eigenvalues --- 0.00715 0.00918 0.01366 0.01655 0.02023 Eigenvalues --- 0.02136 0.02223 0.02234 0.02342 0.02403 Eigenvalues --- 0.02471 0.02752 0.03235 0.03477 0.03682 Eigenvalues --- 0.03787 0.03894 0.04016 0.04073 0.04234 Eigenvalues --- 0.04284 0.04327 0.04372 0.04455 0.04739 Eigenvalues --- 0.04859 0.05090 0.05113 0.05217 0.05268 Eigenvalues --- 0.05556 0.05712 0.05900 0.06139 0.06345 Eigenvalues --- 0.06487 0.06819 0.07216 0.07382 0.07729 Eigenvalues --- 0.07776 0.07835 0.09104 0.09254 0.09735 Eigenvalues --- 0.11534 0.11935 0.12682 0.12780 0.13666 Eigenvalues --- 0.13969 0.14393 0.15560 0.15897 0.15953 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16036 Eigenvalues --- 0.16072 0.16266 0.16384 0.16905 0.17584 Eigenvalues --- 0.17914 0.18107 0.19219 0.20369 0.20733 Eigenvalues --- 0.22328 0.22576 0.23093 0.23711 0.23863 Eigenvalues --- 0.24343 0.24868 0.25001 0.25027 0.25329 Eigenvalues --- 0.25719 0.25912 0.26058 0.26482 0.27835 Eigenvalues --- 0.28227 0.28349 0.28634 0.29106 0.29787 Eigenvalues --- 0.33971 0.34138 0.34328 0.34346 0.34407 Eigenvalues --- 0.34436 0.34552 0.34640 0.34688 0.34722 Eigenvalues --- 0.34831 0.34868 0.34884 0.34994 0.35298 Eigenvalues --- 0.36448 0.36978 0.37775 0.38969 0.39878 Eigenvalues --- 0.41475 0.42049 0.43109 0.44008 0.44035 Eigenvalues --- 0.44105 0.44639 0.47173 0.50029 0.50908 Eigenvalues --- 0.51048 0.51558 0.51966 0.52929 0.53827 Eigenvalues --- 0.55239 0.55768 0.61235 0.62971 0.64538 Eigenvalues --- 0.72401 0.80470 0.84849 0.979321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.09768 0.02213 -0.07606 -0.04375 Cosine: 0.952 > 0.500 Length: 0.982 GDIIS step was calculated using 4 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00305284 RMS(Int)= 0.00000313 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000143 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000143 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44710 0.00003 0.00002 0.00020 0.00023 3.44732 R2 2.06468 -0.00000 0.00000 -0.00001 -0.00001 2.06466 R3 2.06445 -0.00000 0.00000 -0.00002 -0.00002 2.06443 R4 2.06284 0.00000 -0.00000 0.00000 -0.00000 2.06284 R5 2.51927 -0.00001 0.00002 -0.00000 0.00001 2.51929 R6 2.53809 0.00001 -0.00001 0.00000 -0.00001 2.53808 R7 2.05420 -0.00001 -0.00000 -0.00002 -0.00002 2.05417 R8 2.47051 -0.00001 0.00003 0.00001 0.00004 2.47056 R9 2.62846 -0.00001 -0.00005 -0.00003 -0.00008 2.62838 R10 2.04161 -0.00001 -0.00000 -0.00001 -0.00002 2.04160 R11 2.88966 0.00000 0.00004 0.00007 0.00010 2.88977 R12 2.91806 0.00001 0.00001 0.00002 0.00004 2.91809 R13 2.07449 0.00001 0.00001 0.00004 0.00005 2.07454 R14 2.06448 -0.00004 0.00001 -0.00008 -0.00007 2.06441 R15 3.47423 0.00005 -0.00008 0.00020 0.00012 3.47435 R16 2.06981 -0.00001 0.00001 -0.00002 -0.00001 2.06980 R17 2.06800 0.00001 -0.00002 -0.00000 -0.00002 2.06798 R18 2.89075 -0.00004 -0.00003 -0.00006 -0.00009 2.89066 R19 3.49476 0.00004 0.00006 0.00027 0.00033 3.49509 R20 2.06799 0.00000 -0.00001 0.00001 -0.00000 2.06799 R21 2.06840 -0.00000 -0.00000 -0.00001 -0.00002 2.06838 R22 2.67317 0.00000 0.00003 0.00004 0.00006 2.67324 R23 2.63656 -0.00001 -0.00000 -0.00005 -0.00005 2.63651 R24 2.61433 0.00000 -0.00002 0.00002 -0.00000 2.61432 R25 2.54235 -0.00008 -0.00004 -0.00015 -0.00019 2.54216 R26 2.55016 0.00002 -0.00001 0.00003 0.00002 2.55018 R27 2.54123 0.00000 -0.00001 -0.00004 -0.00005 2.54118 R28 2.61652 0.00002 -0.00003 0.00005 0.00002 2.61654 R29 2.91885 -0.00003 0.00005 -0.00033 -0.00028 2.91857 R30 2.71416 0.00001 0.00013 0.00030 0.00043 2.71459 R31 2.06988 -0.00003 0.00001 -0.00010 -0.00008 2.06979 R32 2.91366 -0.00009 0.00004 -0.00039 -0.00035 2.91331 R33 2.65788 0.00003 0.00001 0.00013 0.00014 2.65802 R34 2.08053 0.00001 0.00001 0.00004 0.00005 2.08058 R35 2.92135 0.00002 0.00009 0.00014 0.00023 2.92158 R36 2.63151 0.00001 -0.00004 0.00004 0.00000 2.63151 R37 2.08184 0.00001 -0.00000 0.00004 0.00004 2.08188 R38 2.74163 -0.00000 -0.00007 -0.00011 -0.00018 2.74145 R39 2.70562 -0.00000 0.00000 0.00009 0.00009 2.70571 R40 2.07338 0.00001 -0.00000 -0.00002 -0.00002 2.07336 R41 2.90911 0.00005 0.00004 0.00016 0.00020 2.90931 R42 2.75665 0.00000 -0.00002 0.00008 0.00006 2.75670 R43 2.07824 0.00003 -0.00002 0.00008 0.00006 2.07830 R44 2.54490 -0.00006 -0.00006 -0.00013 -0.00019 2.54472 R45 2.28668 -0.00001 0.00002 0.00001 0.00002 2.28670 R46 1.90836 -0.00003 -0.00000 -0.00005 -0.00005 1.90831 R47 1.90658 -0.00003 -0.00001 -0.00005 -0.00006 1.90652 R48 1.92287 -0.00001 0.00002 0.00001 0.00003 1.92290 R49 1.92644 -0.00001 0.00002 0.00001 0.00003 1.92647 R50 1.84644 -0.00002 0.00005 0.00003 0.00008 1.84652 R51 1.88017 0.00003 -0.00004 -0.00004 -0.00008 1.88009 R52 1.84677 -0.00002 0.00004 0.00003 0.00007 1.84684 A1 1.87582 0.00001 0.00001 0.00011 0.00011 1.87593 A2 1.93394 -0.00002 -0.00001 -0.00018 -0.00019 1.93374 A3 1.88001 -0.00000 -0.00001 -0.00008 -0.00008 1.87992 A4 1.93246 0.00001 0.00001 0.00007 0.00008 1.93253 A5 1.90610 0.00000 -0.00001 0.00006 0.00005 1.90616 A6 1.93376 0.00000 0.00001 0.00002 0.00003 1.93379 A7 2.23841 -0.00001 -0.00001 -0.00003 -0.00005 2.23837 A8 2.02328 0.00000 -0.00000 -0.00001 -0.00001 2.02327 A9 2.02149 0.00000 0.00002 0.00004 0.00006 2.02155 A10 1.98495 0.00000 -0.00002 0.00001 -0.00001 1.98494 A11 2.19081 -0.00000 -0.00003 -0.00004 -0.00007 2.19074 A12 2.10733 -0.00000 0.00005 0.00003 0.00008 2.10741 A13 1.91056 -0.00001 0.00000 0.00005 0.00005 1.91061 A14 1.92309 0.00000 -0.00002 0.00002 0.00000 1.92309 A15 1.96123 0.00001 -0.00007 -0.00002 -0.00009 1.96114 A16 1.89624 0.00000 0.00009 0.00009 0.00018 1.89642 A17 1.89724 0.00000 -0.00008 -0.00002 -0.00010 1.89714 A18 1.87407 -0.00001 0.00008 -0.00013 -0.00004 1.87403 A19 1.94226 0.00001 -0.00004 -0.00011 -0.00014 1.94211 A20 1.96787 0.00001 -0.00006 -0.00005 -0.00011 1.96776 A21 1.91265 -0.00003 0.00006 -0.00008 -0.00002 1.91263 A22 1.88673 -0.00002 0.00007 -0.00014 -0.00008 1.88665 A23 1.83543 0.00002 0.00004 0.00020 0.00024 1.83568 A24 1.91407 0.00002 -0.00007 0.00020 0.00013 1.91420 A25 1.94027 0.00002 -0.00005 -0.00000 -0.00005 1.94022 A26 1.94887 -0.00000 0.00010 0.00021 0.00031 1.94918 A27 1.94728 -0.00001 0.00001 -0.00006 -0.00005 1.94722 A28 1.89230 -0.00001 -0.00005 -0.00006 -0.00011 1.89219 A29 1.81613 -0.00000 -0.00000 -0.00006 -0.00006 1.81607 A30 1.91382 0.00001 -0.00001 -0.00006 -0.00007 1.91375 A31 2.02632 0.00000 -0.00003 -0.00004 -0.00007 2.02626 A32 2.31450 0.00000 0.00002 0.00004 0.00006 2.31456 A33 1.94232 -0.00000 0.00001 -0.00001 0.00000 1.94233 A34 2.13993 0.00000 -0.00001 0.00001 -0.00000 2.13993 A35 2.07100 0.00000 0.00001 -0.00001 0.00000 2.07101 A36 2.07222 -0.00000 0.00000 -0.00000 0.00000 2.07222 A37 2.20376 -0.00001 0.00002 0.00005 0.00008 2.20384 A38 1.83526 0.00000 -0.00002 0.00002 0.00000 1.83526 A39 2.24416 0.00000 -0.00001 -0.00007 -0.00008 2.24408 A40 1.97447 -0.00002 0.00020 0.00011 0.00032 1.97478 A41 1.88567 -0.00001 -0.00018 -0.00015 -0.00032 1.88534 A42 1.92630 0.00001 0.00003 0.00003 0.00006 1.92635 A43 1.87459 0.00002 -0.00002 -0.00009 -0.00011 1.87448 A44 1.88629 0.00001 -0.00008 0.00035 0.00026 1.88656 A45 1.91554 -0.00001 0.00004 -0.00027 -0.00023 1.91531 A46 1.79506 0.00001 0.00008 -0.00006 0.00002 1.79508 A47 1.87922 0.00001 0.00000 0.00003 0.00004 1.87926 A48 1.96196 0.00000 -0.00007 0.00021 0.00014 1.96210 A49 1.92715 -0.00002 0.00000 -0.00038 -0.00038 1.92676 A50 1.94860 -0.00001 0.00002 0.00010 0.00012 1.94872 A51 1.94544 0.00001 -0.00003 0.00008 0.00005 1.94549 A52 1.76086 -0.00000 -0.00005 -0.00033 -0.00039 1.76048 A53 1.89887 -0.00004 -0.00001 -0.00037 -0.00038 1.89849 A54 1.92534 -0.00001 0.00004 0.00007 0.00011 1.92545 A55 2.01355 0.00003 0.00008 0.00024 0.00032 2.01387 A56 1.88502 0.00001 -0.00007 0.00023 0.00016 1.88518 A57 1.96881 0.00000 0.00001 0.00011 0.00012 1.96893 A58 1.99878 0.00004 0.00013 0.00015 0.00028 1.99907 A59 1.81789 0.00000 -0.00009 0.00005 -0.00004 1.81785 A60 1.91561 -0.00001 -0.00002 -0.00007 -0.00009 1.91552 A61 1.88476 -0.00003 0.00005 -0.00012 -0.00006 1.88470 A62 1.92488 0.00000 -0.00006 0.00001 -0.00005 1.92483 A63 1.91804 0.00000 -0.00002 -0.00003 -0.00005 1.91798 A64 1.89449 0.00001 -0.00011 0.00018 0.00007 1.89456 A65 1.92650 -0.00002 -0.00001 0.00013 0.00012 1.92662 A66 1.89151 0.00001 -0.00014 -0.00021 -0.00035 1.89116 A67 2.03830 0.00004 0.00017 0.00060 0.00077 2.03907 A68 1.83738 -0.00002 -0.00003 -0.00047 -0.00050 1.83688 A69 1.86900 -0.00002 0.00010 -0.00032 -0.00023 1.86877 A70 1.94624 -0.00003 0.00019 -0.00002 0.00017 1.94640 A71 2.17038 0.00009 -0.00025 0.00013 -0.00012 2.17026 A72 2.16637 -0.00006 0.00006 -0.00010 -0.00005 2.16633 A73 2.07619 0.00001 0.00009 0.00021 0.00029 2.07648 A74 2.10306 0.00001 0.00010 0.00023 0.00031 2.10337 A75 2.09014 0.00001 0.00010 0.00024 0.00033 2.09047 A76 1.92597 0.00000 -0.00002 -0.00014 -0.00016 1.92581 A77 1.92767 0.00000 -0.00010 -0.00019 -0.00028 1.92738 A78 1.84752 -0.00001 -0.00004 -0.00030 -0.00034 1.84717 A79 2.07473 -0.00000 0.00000 0.00002 0.00002 2.07475 A80 1.95212 0.00001 0.00001 0.00000 0.00001 1.95213 A81 1.81862 0.00001 -0.00001 -0.00000 -0.00001 1.81861 A82 1.84318 -0.00001 0.00004 -0.00002 0.00002 1.84320 A83 2.22471 -0.00001 0.00006 -0.00001 0.00004 2.22475 A84 2.20659 0.00001 0.00017 -0.00009 0.00007 2.20666 A85 1.84728 0.00003 -0.00004 0.00008 0.00004 1.84732 A86 1.85095 0.00001 0.00009 0.00017 0.00026 1.85121 A87 1.87259 -0.00002 0.00002 -0.00007 -0.00005 1.87254 A88 1.90104 -0.00004 -0.00016 -0.00005 -0.00021 1.90083 A89 1.80049 -0.00001 -0.00003 -0.00012 -0.00015 1.80034 A90 1.76228 0.00001 -0.00002 0.00003 0.00001 1.76229 A91 1.81211 -0.00000 0.00010 0.00016 0.00027 1.81237 D1 2.98072 -0.00000 -0.00028 0.00034 0.00007 2.98079 D2 1.11014 0.00000 -0.00037 0.00020 -0.00018 1.10996 D3 0.86721 -0.00000 -0.00028 0.00030 0.00002 0.86723 D4 -1.00338 0.00000 -0.00038 0.00015 -0.00023 -1.00360 D5 -1.25058 0.00001 -0.00029 0.00044 0.00015 -1.25043 D6 -3.12116 0.00001 -0.00039 0.00029 -0.00010 -3.12126 D7 -0.00313 0.00001 0.00002 0.00013 0.00015 -0.00298 D8 3.13700 -0.00003 0.00022 -0.00051 -0.00029 3.13671 D9 0.00119 -0.00001 -0.00001 -0.00027 -0.00027 0.00092 D10 -3.13894 0.00002 -0.00020 0.00037 0.00016 -3.13878 D11 0.02117 0.00001 -0.00013 0.00035 0.00022 0.02140 D12 -3.13452 0.00000 0.00013 0.00016 0.00030 -3.13422 D13 -0.02959 -0.00000 0.00026 -0.00014 0.00012 -0.02947 D14 -3.03597 0.00001 -0.00167 0.00080 -0.00087 -3.03683 D15 3.12535 0.00000 0.00001 0.00004 0.00005 3.12541 D16 0.11898 0.00002 -0.00191 0.00098 -0.00094 0.11804 D17 2.93461 0.00001 0.00036 0.00199 0.00235 2.93696 D18 -1.22514 -0.00001 0.00037 0.00169 0.00207 -1.22308 D19 0.91205 0.00000 0.00029 0.00186 0.00215 0.91420 D20 0.85029 0.00001 0.00026 0.00184 0.00210 0.85239 D21 2.97372 -0.00000 0.00027 0.00154 0.00181 2.97553 D22 -1.17227 0.00000 0.00019 0.00170 0.00189 -1.17038 D23 -1.23878 0.00001 0.00021 0.00199 0.00220 -1.23658 D24 0.88465 0.00000 0.00022 0.00169 0.00192 0.88657 D25 3.02185 0.00001 0.00014 0.00185 0.00200 3.02385 D26 2.99604 -0.00002 -0.00035 -0.00174 -0.00208 2.99396 D27 -1.03257 0.00003 -0.00021 -0.00073 -0.00094 -1.03351 D28 1.00910 -0.00000 -0.00018 -0.00117 -0.00135 1.00775 D29 -1.18636 -0.00002 -0.00031 -0.00163 -0.00194 -1.18830 D30 1.06821 0.00003 -0.00017 -0.00062 -0.00080 1.06742 D31 3.10988 -0.00000 -0.00014 -0.00106 -0.00121 3.10868 D32 0.84785 -0.00003 -0.00021 -0.00173 -0.00194 0.84591 D33 3.10242 0.00002 -0.00007 -0.00073 -0.00080 3.10162 D34 -1.13909 -0.00001 -0.00004 -0.00117 -0.00121 -1.14030 D35 1.18362 0.00000 0.00027 -0.00085 -0.00058 1.18304 D36 3.01622 0.00001 0.00027 -0.00081 -0.00054 3.01568 D37 -0.98637 0.00000 0.00033 -0.00062 -0.00029 -0.98666 D38 0.84624 0.00001 0.00033 -0.00058 -0.00025 0.84599 D39 -3.03004 -0.00002 0.00035 -0.00089 -0.00053 -3.03057 D40 -1.19743 -0.00001 0.00035 -0.00084 -0.00049 -1.19792 D41 2.84800 0.00000 -0.00008 -0.00228 -0.00236 2.84564 D42 0.77516 -0.00001 -0.00006 -0.00214 -0.00220 0.77296 D43 -1.31930 0.00000 -0.00002 -0.00174 -0.00176 -1.32106 D44 -1.31938 0.00000 -0.00011 -0.00221 -0.00231 -1.32170 D45 2.89096 -0.00001 -0.00009 -0.00207 -0.00216 2.88880 D46 0.79650 0.00001 -0.00005 -0.00166 -0.00171 0.79479 D47 0.82920 0.00000 -0.00005 -0.00216 -0.00222 0.82698 D48 -1.24364 -0.00001 -0.00004 -0.00203 -0.00206 -1.24570 D49 2.94508 0.00000 0.00001 -0.00162 -0.00161 2.94347 D50 2.84580 0.00000 0.00002 0.00011 0.00013 2.84593 D51 0.98438 0.00001 0.00003 0.00018 0.00021 0.98459 D52 0.69719 -0.00000 -0.00004 -0.00011 -0.00016 0.69703 D53 -1.16423 0.00001 -0.00003 -0.00004 -0.00007 -1.16431 D54 -1.33907 -0.00000 -0.00000 0.00001 0.00000 -1.33907 D55 3.08269 0.00000 0.00001 0.00008 0.00009 3.08278 D56 -3.12780 -0.00001 -0.00031 -0.00039 -0.00070 -3.12850 D57 0.00582 -0.00000 -0.00022 -0.00018 -0.00040 0.00542 D58 0.02419 -0.00001 -0.00018 -0.00053 -0.00071 0.02348 D59 -3.12537 -0.00000 -0.00009 -0.00032 -0.00041 -3.12578 D60 -0.00838 -0.00001 0.00026 0.00002 0.00028 -0.00810 D61 3.13708 0.00000 0.00031 0.00025 0.00056 3.13764 D62 3.12500 -0.00000 0.00015 0.00013 0.00029 3.12529 D63 -0.01273 0.00001 0.00020 0.00036 0.00057 -0.01216 D64 3.12688 -0.00000 -0.00018 -0.00030 -0.00048 3.12640 D65 -0.00469 -0.00001 -0.00005 -0.00044 -0.00049 -0.00518 D66 -3.06178 -0.00005 -0.00086 -0.00170 -0.00256 -3.06434 D67 -0.09836 0.00008 0.00091 0.00264 0.00356 -0.09480 D68 0.08778 -0.00006 -0.00095 -0.00191 -0.00286 0.08492 D69 3.05121 0.00007 0.00082 0.00243 0.00325 3.05446 D70 -0.00077 0.00000 0.00010 0.00012 0.00022 -0.00055 D71 3.13317 0.00001 0.00018 0.00032 0.00051 3.13368 D72 0.00489 0.00001 -0.00014 0.00018 0.00004 0.00493 D73 -3.14148 0.00000 -0.00020 -0.00010 -0.00030 3.14140 D74 0.02390 -0.00000 -0.00026 -0.00014 -0.00040 0.02349 D75 3.03211 -0.00002 0.00162 -0.00106 0.00057 3.03268 D76 -3.11371 0.00001 -0.00021 0.00010 -0.00012 -3.11383 D77 -0.10549 -0.00001 0.00167 -0.00082 0.00085 -0.10464 D78 -1.82179 0.00001 -0.00070 0.00258 0.00188 -1.81991 D79 2.42584 0.00002 -0.00074 0.00303 0.00228 2.42813 D80 0.27647 0.00000 -0.00066 0.00277 0.00211 0.27857 D81 0.25745 0.00000 -0.00081 0.00241 0.00160 0.25905 D82 -1.77810 0.00002 -0.00085 0.00285 0.00200 -1.77610 D83 2.35571 -0.00000 -0.00077 0.00259 0.00182 2.35753 D84 2.32308 0.00000 -0.00082 0.00223 0.00141 2.32449 D85 0.28753 0.00002 -0.00086 0.00267 0.00181 0.28934 D86 -1.86185 -0.00000 -0.00078 0.00242 0.00163 -1.86021 D87 2.32502 -0.00001 0.00121 -0.00217 -0.00096 2.32405 D88 0.18967 0.00000 0.00107 -0.00217 -0.00110 0.18858 D89 -1.85695 -0.00001 0.00116 -0.00239 -0.00123 -1.85818 D90 -0.56282 -0.00000 0.00029 -0.00170 -0.00140 -0.56422 D91 -2.68792 -0.00003 0.00023 -0.00163 -0.00140 -2.68932 D92 1.42697 0.00000 0.00020 -0.00157 -0.00137 1.42560 D93 1.43826 0.00001 0.00034 -0.00185 -0.00151 1.43676 D94 -0.68683 -0.00002 0.00028 -0.00178 -0.00150 -0.68834 D95 -2.85514 0.00001 0.00025 -0.00172 -0.00147 -2.85661 D96 -2.67026 -0.00001 0.00032 -0.00196 -0.00164 -2.67190 D97 1.48783 -0.00003 0.00026 -0.00189 -0.00164 1.48619 D98 -0.68047 -0.00000 0.00023 -0.00183 -0.00160 -0.68208 D99 2.60678 -0.00001 -0.00005 0.00044 0.00038 2.60716 D100 0.65951 -0.00001 -0.00015 0.00068 0.00052 0.66004 D101 -1.51695 0.00001 -0.00016 0.00077 0.00061 -1.51634 D102 2.74972 -0.00001 0.00041 0.00046 0.00087 2.75059 D103 0.69512 0.00001 0.00033 0.00048 0.00082 0.69593 D104 -1.35763 0.00001 0.00042 0.00052 0.00094 -1.35669 D105 -1.49101 -0.00004 0.00040 -0.00009 0.00031 -1.49070 D106 2.73757 -0.00002 0.00032 -0.00006 0.00026 2.73783 D107 0.68482 -0.00002 0.00041 -0.00002 0.00038 0.68521 D108 0.72971 0.00000 0.00041 0.00044 0.00086 0.73057 D109 -1.32489 0.00002 0.00034 0.00047 0.00081 -1.32408 D110 2.90555 0.00002 0.00042 0.00051 0.00093 2.90648 D111 3.10932 0.00003 -0.00050 -0.00055 -0.00105 3.10826 D112 1.14629 0.00004 -0.00047 -0.00003 -0.00050 1.14579 D113 -1.03153 -0.00001 -0.00045 -0.00066 -0.00110 -1.03263 D114 -2.56857 0.00001 0.00114 0.00011 0.00124 -2.56733 D115 0.73510 0.00003 -0.00115 0.00122 0.00007 0.73516 D116 -0.55242 0.00001 0.00114 0.00018 0.00132 -0.55110 D117 2.75124 0.00003 -0.00115 0.00130 0.00015 2.75139 D118 1.54369 -0.00001 0.00111 0.00008 0.00119 1.54488 D119 -1.43583 0.00002 -0.00118 0.00120 0.00001 -1.43581 D120 -0.56095 0.00000 -0.00088 0.00108 0.00020 -0.56075 D121 -2.69265 -0.00002 -0.00101 0.00094 -0.00008 -2.69272 D122 1.49012 -0.00001 -0.00096 0.00101 0.00005 1.49018 D123 2.71524 0.00001 -0.00338 -0.00313 -0.00651 2.70872 D124 -0.44684 -0.00002 -0.00321 -0.00308 -0.00629 -0.45313 D125 0.52468 -0.00001 -0.00341 -0.00392 -0.00733 0.51734 D126 -2.63740 -0.00003 -0.00324 -0.00387 -0.00711 -2.64451 D127 -1.54567 0.00001 -0.00361 -0.00353 -0.00713 -1.55280 D128 1.57544 -0.00002 -0.00344 -0.00347 -0.00691 1.56853 D129 2.88023 -0.00000 0.00040 0.00127 0.00166 2.88189 D130 -1.36621 -0.00002 0.00027 0.00070 0.00097 -1.36524 D131 -1.22852 0.00003 0.00038 0.00211 0.00248 -1.22604 D132 0.80823 0.00001 0.00025 0.00154 0.00179 0.81002 D133 0.82466 0.00001 0.00051 0.00164 0.00215 0.82681 D134 2.86141 -0.00001 0.00039 0.00107 0.00146 2.86286 D135 3.10270 -0.00003 0.00039 -0.00011 0.00027 3.10297 D136 -0.01847 -0.00001 0.00022 -0.00017 0.00005 -0.01842 Item Value Threshold Converged? Maximum Force 0.000093 0.002500 YES RMS Force 0.000020 0.001667 YES Maximum Displacement 0.015288 0.010000 NO RMS Displacement 0.003054 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.504341 0.000000 3 C 6.419434 4.370234 0.000000 4 C 3.340584 10.089307 6.122661 0.000000 5 C 2.869569 9.038463 5.425245 1.529199 0.000000 6 C 2.834241 7.298426 4.884221 4.286636 2.903101 7 C 8.108090 2.672750 2.123766 8.211036 7.447791 8 C 9.367762 2.309968 3.523420 9.600358 8.849097 9 C 7.621538 2.226326 2.210877 7.906694 6.925097 10 C 4.205603 6.497544 4.240250 4.711519 3.237195 11 C 5.399041 5.864409 4.779171 6.247177 4.754810 12 C 6.088413 4.332662 3.800097 6.884719 5.512884 13 C 5.946336 4.400678 2.548342 6.055797 4.839314 14 C 4.792781 10.884447 6.869614 1.544189 2.509402 15 C 5.613509 12.142278 7.968433 2.503465 3.852539 16 N 10.128408 3.532373 4.289992 10.243160 9.653620 17 N 5.602687 10.145643 6.153393 2.466177 2.914555 18 N 9.987350 1.333149 4.439007 10.444634 9.545109 19 N 8.374720 1.343096 3.530069 8.913985 7.796870 20 N 7.431881 4.034899 1.307363 7.200638 6.629605 21 N 6.475628 3.571790 1.390879 6.552920 5.562159 22 O 6.395912 6.388503 5.506746 6.763960 5.273497 23 O 7.434373 3.920468 4.640298 8.161074 6.768050 24 O 6.900544 12.715417 8.517626 3.662874 4.876202 25 O 5.406945 12.694979 8.512001 2.806160 4.275296 26 O 4.629719 5.665752 2.830789 4.669665 3.432648 27 S 1.824245 8.063153 4.742320 2.785496 1.838549 28 H 1.092573 9.253096 6.525866 4.364759 3.818846 29 H 1.092452 10.096976 7.146554 3.549141 2.966765 30 H 1.091608 10.157842 6.780950 3.060281 3.121379 31 H 10.236335 1.087021 5.403638 10.963375 9.838046 32 H 5.792997 5.431010 1.080366 5.135753 4.575023 33 H 3.611217 9.721031 5.577175 1.097798 2.168440 34 H 3.015187 10.863107 6.977008 1.092441 2.191621 35 H 2.987935 9.589905 6.269048 2.198460 1.095292 36 H 3.801640 8.419205 4.782730 2.158227 1.094328 37 H 2.810291 8.205186 5.957067 4.497194 3.121325 38 H 3.086293 6.834930 4.830928 5.081556 3.824564 39 H 4.484671 7.290115 4.857002 4.413120 2.924031 40 H 5.309914 6.356327 5.595098 6.692004 5.192411 41 H 5.802407 4.181680 3.799174 7.028525 5.721482 42 H 6.676659 4.701549 3.063705 6.360578 5.159886 43 H 4.952845 11.341568 7.531140 2.159554 2.706053 44 H 11.067564 3.829425 5.275103 11.250772 10.644967 45 H 9.925149 4.354388 4.112746 9.836534 9.385849 46 H 6.476873 10.773167 6.900455 3.346549 3.741195 47 H 5.973880 10.044077 5.889256 2.824522 3.471995 48 H 7.227191 5.885458 5.679985 7.652711 6.176680 49 H 7.952229 2.939844 4.363415 8.638316 7.322195 50 H 7.462189 13.549118 9.295207 4.354678 5.678364 6 7 8 9 10 6 C 0.000000 7 C 6.389697 0.000000 8 C 7.655298 1.414617 0.000000 9 C 5.534363 1.395183 2.384113 0.000000 10 C 1.529671 5.719235 7.007406 4.717108 0.000000 11 C 2.565642 5.755924 6.871381 4.515657 1.544442 12 C 3.387200 4.368771 5.391536 3.064708 2.412701 13 C 3.504412 3.621795 4.870175 2.531312 2.333811 14 C 5.407891 8.992229 10.391352 8.687482 5.517066 15 C 6.734335 10.082348 11.451421 9.922369 6.980795 16 N 8.676132 2.421141 1.345252 3.643357 8.117014 17 N 5.562722 8.245487 9.628508 7.965539 5.283887 18 N 8.030664 2.377701 1.349498 2.676448 7.316426 19 N 6.050679 2.444319 2.819154 1.344732 5.175178 20 N 6.054259 1.383440 2.562252 2.293882 5.487986 21 N 4.414234 2.207626 3.529477 1.384615 3.553845 22 O 3.639231 6.460674 7.544855 5.175307 2.383852 23 O 4.677029 4.718867 5.486824 3.323836 3.608518 24 O 7.772379 10.608462 11.955411 10.502985 7.818705 25 O 7.015078 10.599670 11.950197 10.481304 7.499893 26 O 2.400644 4.473847 5.828874 3.643278 1.436500 27 S 1.849524 6.557658 7.888650 6.051180 2.793516 28 H 2.995398 8.003686 9.174305 7.520691 4.482084 29 H 2.986963 8.857980 10.138960 8.246563 4.320969 30 H 3.800711 8.538025 9.797550 8.203964 5.062515 31 H 7.920747 3.759543 3.273322 3.213511 7.104286 32 H 4.551502 3.178580 4.555537 3.237163 4.008003 33 H 4.579015 7.648768 9.005946 7.517540 4.977002 34 H 4.636541 9.020999 10.390931 8.713817 5.336592 35 H 2.949691 8.224592 9.617270 7.562201 3.342460 36 H 3.090409 6.826696 8.240122 6.285880 2.888455 37 H 1.094332 7.448887 8.698190 6.532967 2.185005 38 H 1.094541 6.070535 7.235656 5.234985 2.183771 39 H 2.169337 6.466762 7.785633 5.483850 1.095288 40 H 2.616115 6.450973 7.488221 5.212237 2.212364 41 H 3.331820 4.192100 5.139757 3.012117 2.833215 42 H 4.201709 4.070180 5.257749 3.005323 2.800225 43 H 5.468364 9.633751 11.045670 9.191147 5.571444 44 H 9.577308 3.323077 2.036072 4.419796 9.006494 45 H 8.687247 2.641388 2.050806 4.010686 8.181588 46 H 6.331442 8.948449 10.315340 8.636007 5.932177 47 H 6.026517 7.958048 9.304810 7.848980 5.747896 48 H 4.416364 6.325037 7.277385 4.976261 3.165273 49 H 5.301886 4.032325 4.637650 2.666695 4.284187 50 H 8.572140 11.371842 12.699677 11.330233 8.705996 11 12 13 14 15 11 C 0.000000 12 C 1.541657 0.000000 13 C 2.380274 1.546036 0.000000 14 C 7.004378 7.700470 6.750075 0.000000 15 C 8.490895 9.138094 8.146384 1.539541 0.000000 16 N 8.110804 6.662929 6.036931 11.022485 11.956182 17 N 6.694863 7.235362 6.104483 1.458785 2.554520 18 N 6.890773 5.352853 5.162296 11.246821 12.400161 19 N 4.558771 3.029210 3.089021 9.693325 11.001803 20 N 5.893538 4.730160 3.651888 7.952628 8.936906 21 N 3.698363 2.521450 1.450715 7.315350 8.576164 22 O 1.406566 2.422093 2.984340 7.243795 8.777521 23 O 2.387006 1.392535 2.485026 8.864479 10.333822 24 O 9.290607 9.888485 8.783789 2.388422 1.346606 25 O 9.026371 9.680912 8.774736 2.436516 1.210069 26 O 2.403272 2.350098 1.431800 5.467491 6.859741 27 S 4.188430 4.707747 4.281582 4.157989 5.286967 28 H 5.463079 6.025431 6.075557 5.847992 6.653088 29 H 5.439094 6.370714 6.344766 4.811413 5.673363 30 H 6.354369 6.959164 6.648398 4.529513 5.076889 31 H 6.267999 4.790484 5.116524 11.756201 13.057544 32 H 4.873405 4.204808 2.837110 5.848089 6.904646 33 H 6.515109 6.916590 5.957223 2.162006 2.787090 34 H 6.837018 7.559361 6.875652 2.158600 2.623470 35 H 4.723005 5.745929 5.295897 2.868019 4.203225 36 H 4.383512 5.026010 4.153421 2.676132 4.147305 37 H 2.965750 4.105710 4.404548 5.541317 6.848115 38 H 2.746355 3.224851 3.605148 6.321892 7.575765 39 H 2.153040 3.232097 2.973889 4.958130 6.476880 40 H 1.100996 2.200344 3.337399 7.561143 9.013875 41 H 2.184036 1.101682 2.158084 8.023326 9.391082 42 H 2.750848 2.177267 1.097175 6.817256 8.245994 43 H 6.979858 7.866834 7.058711 1.099788 2.114276 44 H 8.899733 7.412273 6.890555 12.028761 12.961757 45 H 8.362015 6.994187 6.190566 10.582879 11.420038 46 H 7.256508 7.855745 6.729487 2.048277 2.863309 47 H 7.166048 7.514174 6.257210 2.050751 2.699607 48 H 1.919294 2.390057 3.150961 8.129645 9.662459 49 H 3.243007 1.922455 2.682503 9.366101 10.794627 50 H 10.195957 10.783891 9.678994 3.231242 1.884330 16 17 18 19 20 16 N 0.000000 17 N 10.256785 0.000000 18 N 2.318644 10.484497 0.000000 19 N 4.163347 8.982038 2.407940 0.000000 20 N 3.078513 7.217467 3.720330 3.589414 0.000000 21 N 4.628447 6.621993 4.039663 2.459166 2.259914 22 O 8.812804 6.785139 7.485672 5.097534 6.633613 23 O 6.824400 8.288058 5.135982 2.745708 5.381346 24 O 12.410131 2.770524 12.932749 11.600915 9.434694 25 O 12.412493 3.643807 12.921309 11.574255 9.435581 26 O 6.864220 5.002903 6.308546 4.387956 4.106536 27 S 8.696284 4.517098 8.543064 6.889507 5.853140 28 H 9.929963 6.585739 9.729569 8.194209 7.441429 29 H 10.974777 5.715817 10.684215 8.908778 8.238811 30 H 10.444293 5.488975 10.529518 9.068460 7.721585 31 H 4.373605 11.024509 2.055729 2.063389 5.120830 32 H 5.203308 5.152711 5.515714 4.515921 2.125466 33 H 9.537666 2.712297 9.946243 8.625617 6.537450 34 H 11.018787 3.397160 11.224792 9.692768 8.024426 35 H 10.501381 3.427610 10.210669 8.302983 7.515322 36 H 9.069038 2.486769 8.930348 7.170441 6.023899 37 H 9.745111 5.869522 9.009216 6.945011 7.141716 38 H 8.249292 6.483530 7.549338 5.672424 5.864001 39 H 8.880988 4.676406 8.117953 5.951306 6.149889 40 H 8.729578 7.429494 7.420334 5.125315 6.651804 41 H 6.363818 7.689221 5.114029 3.005988 4.590140 42 H 6.419039 5.993608 5.495004 3.430811 4.116980 43 H 11.765891 2.068721 11.812564 10.096422 8.687678 44 H 1.009835 11.248054 2.502653 4.710779 4.082422 45 H 1.008888 9.820507 3.238221 4.780180 2.812904 46 H 10.953655 1.017555 11.140313 9.605175 7.956285 47 H 9.816048 1.019444 10.255624 8.958342 6.829187 48 H 8.584905 7.586869 7.061269 4.667286 6.690305 49 H 5.982762 8.724473 4.182219 1.833158 4.888048 50 H 13.091414 3.728778 13.717967 12.458144 10.156830 21 22 23 24 25 21 N 0.000000 22 O 4.403565 0.000000 23 O 3.255230 2.634801 0.000000 24 O 9.179311 9.434909 11.005256 0.000000 25 O 9.152716 9.447919 10.943710 2.259587 0.000000 26 O 2.331810 3.192031 3.597013 7.602534 7.426740 27 S 4.810809 5.151385 6.080009 6.404567 5.442060 28 H 6.509188 6.606908 7.348418 7.939691 6.398617 29 H 7.071023 6.287385 7.650326 6.954678 5.491338 30 H 7.041343 7.322827 8.330576 6.397227 4.687736 31 H 4.490383 6.696556 4.105541 13.641893 13.618832 32 H 2.153637 5.576608 5.210749 7.452747 7.454881 33 H 6.211274 7.141753 8.217537 3.832483 3.008184 34 H 7.383554 7.424445 8.868198 3.945253 2.467294 35 H 6.218399 5.103779 6.929564 5.224423 4.597393 36 H 4.902633 4.744800 6.201362 4.934699 4.808195 37 H 5.436713 3.823642 5.262578 7.924622 7.078157 38 H 4.299512 4.051002 4.509813 8.650016 7.765946 39 H 4.266239 2.355609 4.227653 7.230767 7.101770 40 H 4.517780 2.079465 2.880756 9.909736 9.442698 41 H 2.641170 3.353973 2.083850 10.235683 9.814431 42 H 2.100477 2.808092 2.637526 8.743012 8.999613 43 H 7.807169 7.088822 8.977078 2.835914 2.902871 44 H 5.518176 9.571903 7.442192 13.402213 13.417210 45 H 4.746706 9.084957 7.311345 11.833735 11.856132 46 H 7.314081 7.165707 8.812141 2.665575 4.054747 47 H 6.554848 7.341408 8.576914 2.744924 3.725180 48 H 4.447488 0.977135 2.060521 10.281334 10.353249 49 H 2.991717 3.574535 0.994902 11.436856 11.401473 50 H 10.019883 10.379672 11.926211 0.977308 2.316920 26 27 28 29 30 26 O 0.000000 27 S 2.906442 0.000000 28 H 4.896028 2.391473 0.000000 29 H 5.028458 2.436475 1.797770 0.000000 30 H 5.294900 2.393979 1.780550 1.797760 0.000000 31 H 6.428892 8.851869 9.940961 10.770511 10.951651 32 H 2.596886 4.083478 6.043680 6.519912 6.052907 33 H 4.631187 2.881717 4.498336 4.106899 3.194510 34 H 5.455339 3.105288 4.061431 3.120547 2.510568 35 H 3.942894 2.414742 3.952375 2.675494 3.395317 36 H 2.843131 2.373026 4.643161 3.953212 4.109492 37 H 3.353619 2.428381 3.025993 2.558237 3.850629 38 H 2.767934 2.366830 2.850748 3.422101 4.061405 39 H 2.079895 3.131092 4.972434 4.411088 5.275346 40 H 3.259046 4.432593 5.221330 5.259749 6.345901 41 H 2.705214 4.581120 5.558628 6.196460 6.666937 42 H 2.079154 4.965046 6.924769 6.977394 7.357830 43 H 5.781350 4.483394 6.036122 4.724784 4.815189 44 H 7.790285 9.661382 10.827563 11.912295 11.397580 45 H 6.854029 8.496028 9.784415 10.812295 10.142507 46 H 5.723328 5.433239 7.484153 6.482389 6.382539 47 H 5.225058 4.823089 6.901709 6.248856 5.754181 48 H 3.738552 5.953805 7.356437 7.168486 8.164284 49 H 3.976062 6.543861 7.816216 8.278010 8.793930 50 H 8.480122 7.120352 8.483866 7.528316 6.850238 31 32 33 34 35 31 H 0.000000 32 H 6.448276 0.000000 33 H 10.653889 4.551209 0.000000 34 H 11.720106 6.019356 1.764881 0.000000 35 H 10.312167 5.496129 3.093654 2.521901 0.000000 36 H 9.227910 3.935749 2.543884 3.081629 1.790069 37 H 8.752698 5.595244 5.005393 4.674645 2.777557 38 H 7.423937 4.676627 5.220452 5.359923 3.966691 39 H 7.884898 4.482815 4.855401 5.085121 2.831146 40 H 6.657707 5.707519 7.019046 7.133462 5.026373 41 H 4.662623 4.269009 6.976023 7.608960 6.015616 42 H 5.350890 3.288162 6.328560 7.261298 5.551951 43 H 12.152953 6.562968 3.060540 2.505948 2.621996 44 H 4.478151 6.205229 10.545528 12.021526 11.477970 45 H 5.271629 4.883714 9.059378 10.611050 10.297477 46 H 11.623669 5.938457 3.688310 4.170300 4.055257 47 H 10.977339 4.852856 2.665358 3.761426 4.184386 48 H 6.069525 5.918735 7.965722 8.340804 6.061613 49 H 3.127912 5.106145 8.577388 9.377892 7.600882 50 H 14.494304 8.220675 4.450927 4.461949 6.019128 36 37 38 39 40 36 H 0.000000 37 H 3.496643 0.000000 38 H 4.031106 1.789175 0.000000 39 H 2.455019 2.446615 3.080786 0.000000 40 H 5.029249 2.743185 2.563124 2.834664 0.000000 41 H 5.392940 4.114442 2.824250 3.839553 2.429885 42 H 4.312523 4.980756 4.489233 3.075503 3.820489 43 H 2.946781 5.398594 6.462474 4.865733 7.467581 44 H 10.056463 10.634129 9.109097 9.782871 9.483632 45 H 8.814018 9.775430 8.321191 8.901388 9.025556 46 H 3.272001 6.557378 7.301393 5.196776 8.016652 47 H 3.019751 6.470407 6.849632 5.279580 7.947154 48 H 5.599407 4.664958 4.662274 3.275945 2.477817 49 H 6.720333 6.000911 5.031372 4.970344 3.741414 50 H 5.824088 8.706473 9.416149 8.148939 10.786007 41 42 43 44 45 41 H 0.000000 42 H 3.060135 0.000000 43 H 8.255834 7.065965 0.000000 44 H 7.099732 7.238908 12.767067 0.000000 45 H 6.710052 6.574534 11.389821 1.746279 0.000000 46 H 8.405599 6.475722 2.284029 11.929667 10.524907 47 H 7.910388 6.177143 2.918580 10.803540 9.299909 48 H 3.362693 2.884126 8.010513 9.271973 8.952338 49 H 2.310641 2.875893 9.574936 6.542180 6.543094 50 H 11.087432 9.672178 3.642582 14.079465 12.470980 46 47 48 49 50 46 H 0.000000 47 H 1.625056 0.000000 48 H 7.948781 8.086887 0.000000 49 H 9.275724 8.908194 2.993617 0.000000 50 H 3.628413 3.608792 11.233430 12.344162 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.042233 1.458971 2.941614 2 6 0 -5.797099 -0.159474 -0.153436 3 6 0 -1.701561 -1.679747 -0.033952 4 6 0 4.269523 -0.422843 0.469362 5 6 0 3.199523 0.635241 0.197319 6 6 0 0.972913 2.227650 1.163984 7 6 0 -3.801749 -1.904773 0.187300 8 6 0 -5.143251 -2.309345 0.381811 9 6 0 -3.609367 -0.571589 -0.176218 10 6 0 0.314175 2.046830 -0.204688 11 6 0 -0.870710 3.009096 -0.440048 12 6 0 -2.097451 2.092903 -0.260034 13 6 0 -1.537883 0.750251 -0.783862 14 6 0 5.052347 -0.709271 -0.830509 15 6 0 6.253482 -1.610282 -0.490447 16 7 0 -5.477467 -3.559839 0.748238 17 7 0 4.149165 -1.182083 -1.873947 18 7 0 -6.125645 -1.401995 0.200805 19 7 0 -4.571803 0.348537 -0.364339 20 7 0 -2.597591 -2.580201 0.275095 21 7 0 -2.238137 -0.424310 -0.299482 22 8 0 -0.791606 3.467172 -1.767578 23 8 0 -3.161468 2.620551 -0.987090 24 8 0 6.653469 -2.324642 -1.559581 25 8 0 6.787166 -1.655855 0.594620 26 8 0 -0.199401 0.707237 -0.277237 27 16 0 2.018456 0.765726 1.600286 28 1 0 2.372200 1.721644 3.763670 29 1 0 3.592231 2.337114 2.595465 30 1 0 3.728600 0.677606 3.273240 31 1 0 -6.625847 0.530397 -0.290808 32 1 0 -0.634857 -1.845147 -0.078423 33 1 0 3.801791 -1.355620 0.810410 34 1 0 4.975896 -0.110630 1.242012 35 1 0 3.623071 1.628847 0.015606 36 1 0 2.592483 0.330902 -0.660837 37 1 0 1.600800 3.123385 1.195266 38 1 0 0.229192 2.271308 1.965852 39 1 0 1.045807 2.206305 -1.004023 40 1 0 -0.880347 3.846118 0.275141 41 1 0 -2.330066 1.970825 0.809868 42 1 0 -1.521746 0.758033 -1.880891 43 1 0 5.490477 0.234727 -1.186097 44 1 0 -6.454635 -3.807940 0.806170 45 1 0 -4.773049 -4.278700 0.818156 46 1 0 4.604410 -1.137123 -2.782875 47 1 0 3.918346 -2.164075 -1.726705 48 1 0 -1.713011 3.630916 -2.048636 49 1 0 -3.917769 1.985054 -0.868839 50 1 0 7.435070 -2.843740 -1.286143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2711492 0.0762398 0.0668857 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2731.9027571042 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1688.02402598 A.U. after 8 cycles Convg = 0.7881D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000068783 RMS 0.000017568 Step number 33 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 2.28D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00042 0.00110 0.00251 0.00295 0.00306 Eigenvalues --- 0.00349 0.00351 0.00451 0.00494 0.00621 Eigenvalues --- 0.00716 0.00904 0.01362 0.01384 0.01919 Eigenvalues --- 0.02133 0.02157 0.02225 0.02331 0.02386 Eigenvalues --- 0.02497 0.02754 0.03237 0.03483 0.03700 Eigenvalues --- 0.03838 0.03898 0.04038 0.04228 0.04246 Eigenvalues --- 0.04285 0.04354 0.04370 0.04555 0.04761 Eigenvalues --- 0.04933 0.05049 0.05093 0.05216 0.05239 Eigenvalues --- 0.05556 0.05748 0.05934 0.06148 0.06338 Eigenvalues --- 0.06498 0.06708 0.07223 0.07393 0.07723 Eigenvalues --- 0.07779 0.07842 0.09117 0.09336 0.09711 Eigenvalues --- 0.11514 0.11974 0.12709 0.12794 0.13743 Eigenvalues --- 0.14031 0.15053 0.15648 0.15924 0.15983 Eigenvalues --- 0.16000 0.16001 0.16005 0.16020 0.16056 Eigenvalues --- 0.16091 0.16234 0.16366 0.16909 0.17578 Eigenvalues --- 0.18016 0.18302 0.19331 0.20382 0.20943 Eigenvalues --- 0.22361 0.22575 0.23082 0.23735 0.23956 Eigenvalues --- 0.24337 0.24899 0.25003 0.25029 0.25339 Eigenvalues --- 0.25850 0.25951 0.26066 0.26438 0.27756 Eigenvalues --- 0.28115 0.28429 0.28937 0.29221 0.30030 Eigenvalues --- 0.33968 0.34151 0.34321 0.34341 0.34404 Eigenvalues --- 0.34453 0.34566 0.34642 0.34678 0.34716 Eigenvalues --- 0.34839 0.34869 0.34883 0.34992 0.36149 Eigenvalues --- 0.36464 0.37311 0.38350 0.39185 0.39899 Eigenvalues --- 0.41480 0.42157 0.43153 0.44004 0.44029 Eigenvalues --- 0.44101 0.44639 0.47272 0.50057 0.50932 Eigenvalues --- 0.51162 0.51554 0.52182 0.52929 0.53876 Eigenvalues --- 0.55231 0.55773 0.61234 0.62832 0.64264 Eigenvalues --- 0.72405 0.81344 0.85041 0.978551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.49992 -0.37069 -0.91565 0.81213 0.26147 DIIS coeff's: -1.06143 1.27253 -0.20212 -0.27116 -0.28181 DIIS coeff's: 0.10872 0.14809 Cosine: 0.736 > 0.500 Length: 1.345 GDIIS step was calculated using 12 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00215295 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44732 -0.00001 0.00018 -0.00001 0.00017 3.44749 R2 2.06466 -0.00000 -0.00001 -0.00001 -0.00002 2.06464 R3 2.06443 0.00000 -0.00001 -0.00000 -0.00001 2.06443 R4 2.06284 -0.00000 -0.00001 0.00000 -0.00001 2.06283 R5 2.51929 -0.00001 0.00001 -0.00002 -0.00002 2.51927 R6 2.53808 0.00001 -0.00002 0.00004 0.00002 2.53810 R7 2.05417 -0.00000 -0.00003 0.00000 -0.00003 2.05414 R8 2.47056 -0.00001 0.00002 0.00001 0.00003 2.47058 R9 2.62838 0.00001 -0.00006 0.00001 -0.00005 2.62833 R10 2.04160 -0.00001 -0.00001 -0.00002 -0.00003 2.04157 R11 2.88977 -0.00002 0.00009 -0.00005 0.00004 2.88981 R12 2.91809 -0.00002 -0.00022 -0.00003 -0.00025 2.91784 R13 2.07454 -0.00000 -0.00004 0.00004 -0.00000 2.07454 R14 2.06441 -0.00001 -0.00002 0.00001 -0.00001 2.06441 R15 3.47435 0.00003 0.00018 0.00008 0.00026 3.47461 R16 2.06980 -0.00001 -0.00007 0.00003 -0.00003 2.06977 R17 2.06798 0.00001 0.00001 -0.00002 -0.00001 2.06796 R18 2.89066 -0.00000 -0.00002 -0.00001 -0.00003 2.89063 R19 3.49509 -0.00003 0.00015 0.00003 0.00018 3.49527 R20 2.06799 0.00000 -0.00001 0.00001 0.00000 2.06799 R21 2.06838 0.00001 0.00001 -0.00001 -0.00000 2.06838 R22 2.67324 -0.00001 0.00003 0.00002 0.00005 2.67329 R23 2.63651 0.00000 -0.00003 -0.00001 -0.00004 2.63647 R24 2.61432 0.00000 -0.00000 -0.00000 -0.00001 2.61431 R25 2.54216 -0.00003 -0.00015 -0.00011 -0.00026 2.54190 R26 2.55018 0.00002 0.00002 0.00003 0.00006 2.55024 R27 2.54118 0.00003 -0.00003 0.00005 0.00002 2.54120 R28 2.61654 -0.00000 -0.00000 0.00001 0.00001 2.61656 R29 2.91857 -0.00002 -0.00025 -0.00005 -0.00031 2.91827 R30 2.71459 -0.00004 0.00028 0.00000 0.00028 2.71488 R31 2.06979 -0.00000 -0.00001 -0.00005 -0.00006 2.06973 R32 2.91331 0.00002 -0.00009 -0.00001 -0.00010 2.91321 R33 2.65802 -0.00002 0.00010 -0.00001 0.00009 2.65812 R34 2.08058 -0.00001 0.00002 -0.00002 -0.00000 2.08058 R35 2.92158 -0.00006 0.00009 -0.00007 0.00002 2.92161 R36 2.63151 0.00001 0.00001 0.00001 0.00002 2.63153 R37 2.08188 0.00000 0.00003 0.00001 0.00004 2.08191 R38 2.74145 0.00003 -0.00009 0.00005 -0.00005 2.74141 R39 2.70571 -0.00001 0.00004 0.00002 0.00007 2.70578 R40 2.07336 0.00001 -0.00001 0.00001 -0.00000 2.07336 R41 2.90931 0.00001 -0.00005 -0.00003 -0.00008 2.90923 R42 2.75670 -0.00006 0.00034 -0.00016 0.00018 2.75689 R43 2.07830 0.00003 -0.00002 0.00006 0.00004 2.07833 R44 2.54472 0.00000 -0.00006 -0.00000 -0.00006 2.54465 R45 2.28670 -0.00002 0.00000 -0.00001 -0.00001 2.28669 R46 1.90831 -0.00002 -0.00005 -0.00004 -0.00009 1.90822 R47 1.90652 -0.00002 -0.00006 -0.00005 -0.00010 1.90642 R48 1.92290 -0.00001 0.00002 0.00001 0.00003 1.92293 R49 1.92647 -0.00001 0.00003 0.00002 0.00006 1.92653 R50 1.84652 -0.00006 0.00002 -0.00006 -0.00004 1.84648 R51 1.88009 0.00005 -0.00000 0.00004 0.00003 1.88013 R52 1.84684 -0.00005 -0.00001 -0.00003 -0.00004 1.84680 A1 1.87593 -0.00001 0.00006 -0.00008 -0.00002 1.87591 A2 1.93374 0.00001 -0.00005 -0.00003 -0.00009 1.93366 A3 1.87992 0.00000 -0.00009 0.00005 -0.00004 1.87988 A4 1.93253 -0.00000 0.00003 0.00003 0.00005 1.93258 A5 1.90616 0.00000 0.00004 0.00003 0.00007 1.90622 A6 1.93379 -0.00001 0.00002 0.00001 0.00003 1.93383 A7 2.23837 0.00001 -0.00001 -0.00002 -0.00003 2.23834 A8 2.02327 -0.00000 0.00000 -0.00000 -0.00000 2.02327 A9 2.02155 -0.00001 0.00001 0.00002 0.00003 2.02158 A10 1.98494 -0.00000 -0.00002 0.00002 0.00000 1.98495 A11 2.19074 0.00001 -0.00005 0.00002 -0.00003 2.19071 A12 2.10741 -0.00001 0.00007 -0.00004 0.00003 2.10745 A13 1.91061 -0.00002 0.00007 -0.00005 0.00001 1.91062 A14 1.92309 -0.00001 0.00012 -0.00007 0.00005 1.92315 A15 1.96114 0.00003 -0.00011 0.00017 0.00006 1.96120 A16 1.89642 0.00000 0.00003 -0.00003 -0.00000 1.89642 A17 1.89714 -0.00001 0.00019 -0.00010 0.00009 1.89723 A18 1.87403 0.00000 -0.00030 0.00008 -0.00021 1.87381 A19 1.94211 0.00002 -0.00006 0.00003 -0.00003 1.94208 A20 1.96776 -0.00000 -0.00006 0.00011 0.00005 1.96781 A21 1.91263 -0.00000 0.00003 -0.00002 0.00001 1.91264 A22 1.88665 -0.00001 -0.00003 -0.00007 -0.00010 1.88655 A23 1.83568 -0.00002 0.00004 -0.00011 -0.00007 1.83561 A24 1.91420 0.00001 0.00009 0.00004 0.00013 1.91433 A25 1.94022 0.00000 -0.00014 0.00007 -0.00007 1.94015 A26 1.94918 -0.00002 0.00019 -0.00006 0.00013 1.94930 A27 1.94722 0.00001 0.00005 0.00002 0.00007 1.94730 A28 1.89219 0.00001 -0.00006 -0.00005 -0.00011 1.89209 A29 1.81607 -0.00001 -0.00000 -0.00003 -0.00004 1.81603 A30 1.91375 0.00000 -0.00006 0.00005 -0.00000 1.91375 A31 2.02626 0.00001 -0.00003 0.00001 -0.00002 2.02623 A32 2.31456 -0.00000 0.00004 -0.00000 0.00004 2.31461 A33 1.94233 -0.00000 -0.00001 -0.00000 -0.00002 1.94231 A34 2.13993 0.00000 0.00001 0.00002 0.00002 2.13995 A35 2.07101 -0.00000 -0.00002 0.00001 -0.00001 2.07100 A36 2.07222 -0.00000 0.00002 -0.00003 -0.00000 2.07222 A37 2.20384 -0.00000 0.00006 -0.00003 0.00004 2.20387 A38 1.83526 0.00000 0.00000 0.00002 0.00003 1.83529 A39 2.24408 0.00000 -0.00007 0.00001 -0.00006 2.24402 A40 1.97478 -0.00005 0.00004 -0.00013 -0.00009 1.97469 A41 1.88534 0.00003 -0.00001 -0.00002 -0.00003 1.88531 A42 1.92635 0.00000 0.00009 -0.00007 0.00002 1.92637 A43 1.87448 -0.00001 -0.00011 -0.00001 -0.00012 1.87436 A44 1.88656 0.00002 0.00029 0.00007 0.00036 1.88691 A45 1.91531 -0.00001 -0.00032 0.00017 -0.00015 1.91516 A46 1.79508 -0.00001 0.00010 -0.00005 0.00005 1.79513 A47 1.87926 -0.00001 -0.00022 0.00013 -0.00010 1.87916 A48 1.96210 0.00001 0.00007 0.00007 0.00014 1.96224 A49 1.92676 0.00001 0.00006 -0.00019 -0.00013 1.92664 A50 1.94872 -0.00000 0.00002 0.00005 0.00007 1.94878 A51 1.94549 -0.00000 -0.00002 -0.00001 -0.00003 1.94546 A52 1.76048 0.00000 -0.00020 0.00007 -0.00013 1.76034 A53 1.89849 0.00002 -0.00009 0.00005 -0.00004 1.89845 A54 1.92545 -0.00001 0.00005 -0.00002 0.00003 1.92548 A55 2.01387 -0.00002 0.00021 -0.00012 0.00009 2.01396 A56 1.88518 0.00001 0.00007 0.00003 0.00009 1.88527 A57 1.96893 -0.00000 -0.00005 -0.00000 -0.00005 1.96888 A58 1.99907 -0.00003 0.00019 -0.00013 0.00006 1.99913 A59 1.81785 -0.00001 0.00002 0.00005 0.00007 1.81792 A60 1.91552 0.00000 -0.00008 -0.00005 -0.00014 1.91538 A61 1.88470 0.00001 0.00001 -0.00000 0.00000 1.88470 A62 1.92483 0.00002 -0.00006 0.00014 0.00009 1.92492 A63 1.91798 0.00000 -0.00008 -0.00001 -0.00009 1.91789 A64 1.89456 0.00000 0.00036 -0.00006 0.00031 1.89486 A65 1.92662 -0.00003 -0.00006 -0.00003 -0.00009 1.92653 A66 1.89116 0.00001 0.00032 -0.00002 0.00030 1.89146 A67 2.03907 0.00003 -0.00067 0.00020 -0.00047 2.03861 A68 1.83688 -0.00001 0.00052 -0.00032 0.00020 1.83708 A69 1.86877 0.00000 -0.00040 0.00021 -0.00019 1.86858 A70 1.94640 -0.00001 -0.00035 -0.00000 -0.00035 1.94606 A71 2.17026 0.00004 0.00048 -0.00014 0.00034 2.17060 A72 2.16633 -0.00003 -0.00014 0.00014 0.00000 2.16633 A73 2.07648 0.00001 0.00036 0.00026 0.00061 2.07709 A74 2.10337 0.00000 0.00039 0.00024 0.00062 2.10399 A75 2.09047 0.00001 0.00038 0.00030 0.00066 2.09113 A76 1.92581 0.00000 -0.00019 -0.00003 -0.00021 1.92560 A77 1.92738 0.00002 -0.00016 0.00016 0.00000 1.92739 A78 1.84717 -0.00001 0.00001 -0.00001 0.00001 1.84718 A79 2.07475 0.00000 0.00002 0.00000 0.00002 2.07477 A80 1.95213 -0.00001 -0.00002 0.00003 0.00000 1.95214 A81 1.81861 0.00001 0.00001 -0.00001 0.00000 1.81862 A82 1.84320 -0.00000 0.00002 -0.00003 -0.00002 1.84318 A83 2.22475 0.00004 0.00009 0.00009 0.00017 2.22492 A84 2.20666 -0.00005 -0.00012 -0.00010 -0.00023 2.20644 A85 1.84732 -0.00001 0.00017 -0.00020 -0.00002 1.84730 A86 1.85121 -0.00003 0.00009 -0.00007 0.00002 1.85123 A87 1.87254 -0.00001 0.00011 -0.00002 0.00009 1.87263 A88 1.90083 0.00002 -0.00003 0.00014 0.00012 1.90094 A89 1.80034 0.00001 0.00001 -0.00016 -0.00015 1.80020 A90 1.76229 0.00000 -0.00001 -0.00004 -0.00005 1.76223 A91 1.81237 -0.00004 -0.00002 -0.00013 -0.00015 1.81222 D1 2.98079 -0.00002 -0.00005 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0.84599 -0.00000 0.00084 -0.00015 0.00070 0.84669 D39 -3.03057 0.00001 0.00075 0.00003 0.00078 -3.02979 D40 -1.19792 0.00000 0.00073 -0.00010 0.00063 -1.19730 D41 2.84564 0.00000 -0.00082 0.00016 -0.00067 2.84498 D42 0.77296 0.00001 -0.00071 0.00027 -0.00044 0.77252 D43 -1.32106 -0.00000 -0.00036 0.00011 -0.00025 -1.32131 D44 -1.32170 0.00000 -0.00087 0.00010 -0.00076 -1.32246 D45 2.88880 0.00001 -0.00075 0.00021 -0.00054 2.88827 D46 0.79479 -0.00000 -0.00040 0.00005 -0.00035 0.79444 D47 0.82698 0.00000 -0.00077 0.00014 -0.00062 0.82636 D48 -1.24570 0.00001 -0.00065 0.00025 -0.00040 -1.24610 D49 2.94347 -0.00000 -0.00030 0.00009 -0.00021 2.94326 D50 2.84593 -0.00001 0.00055 -0.00091 -0.00035 2.84558 D51 0.98459 -0.00001 0.00054 -0.00068 -0.00014 0.98445 D52 0.69703 0.00000 0.00045 -0.00084 -0.00039 0.69664 D53 -1.16431 0.00001 0.00044 -0.00062 -0.00018 -1.16449 D54 -1.33907 -0.00000 0.00054 -0.00087 -0.00032 -1.33939 D55 3.08278 -0.00000 0.00054 -0.00064 -0.00011 3.08267 D56 -3.12850 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-0.00002 0.00014 0.00013 0.02362 D75 3.03268 -0.00001 -0.00031 -0.00013 -0.00044 3.03224 D76 -3.11383 -0.00000 0.00002 -0.00006 -0.00004 -3.11386 D77 -0.10464 -0.00002 -0.00028 -0.00033 -0.00061 -0.10524 D78 -1.81991 -0.00001 0.00090 0.00076 0.00166 -1.81825 D79 2.42813 -0.00002 0.00088 0.00094 0.00182 2.42995 D80 0.27857 -0.00001 0.00102 0.00082 0.00184 0.28041 D81 0.25905 -0.00000 0.00084 0.00065 0.00149 0.26054 D82 -1.77610 -0.00000 0.00082 0.00083 0.00165 -1.77445 D83 2.35753 -0.00000 0.00096 0.00071 0.00167 2.35920 D84 2.32449 0.00000 0.00055 0.00088 0.00143 2.32592 D85 0.28934 -0.00000 0.00053 0.00107 0.00159 0.29093 D86 -1.86021 0.00000 0.00067 0.00094 0.00161 -1.85860 D87 2.32405 -0.00004 -0.00072 -0.00104 -0.00176 2.32229 D88 0.18858 -0.00001 -0.00070 -0.00087 -0.00157 0.18701 D89 -1.85818 -0.00002 -0.00081 -0.00103 -0.00184 -1.86002 D90 -0.56422 -0.00000 -0.00064 -0.00024 -0.00087 -0.56510 D91 -2.68932 0.00001 -0.00073 -0.00016 -0.00089 -2.69021 D92 1.42560 0.00001 -0.00064 -0.00018 -0.00082 1.42478 D93 1.43676 -0.00002 -0.00082 -0.00020 -0.00102 1.43574 D94 -0.68834 -0.00000 -0.00091 -0.00013 -0.00103 -0.68937 D95 -2.85661 -0.00001 -0.00082 -0.00014 -0.00097 -2.85757 D96 -2.67190 -0.00001 -0.00079 -0.00032 -0.00111 -2.67301 D97 1.48619 0.00000 -0.00088 -0.00025 -0.00113 1.48507 D98 -0.68208 -0.00000 -0.00079 -0.00027 -0.00106 -0.68313 D99 2.60716 -0.00001 0.00107 -0.00028 0.00078 2.60794 D100 0.66004 0.00001 0.00104 -0.00020 0.00084 0.66088 D101 -1.51634 -0.00000 0.00098 -0.00011 0.00087 -1.51547 D102 2.75059 -0.00001 0.00033 -0.00032 0.00001 2.75060 D103 0.69593 -0.00000 0.00021 -0.00028 -0.00007 0.69586 D104 -1.35669 -0.00000 0.00033 -0.00028 0.00006 -1.35663 D105 -1.49070 0.00001 0.00019 -0.00027 -0.00008 -1.49078 D106 2.73783 0.00001 0.00007 -0.00023 -0.00016 2.73768 D107 0.68521 0.00001 0.00019 -0.00022 -0.00003 0.68518 D108 0.73057 -0.00000 0.00034 -0.00034 0.00000 0.73057 D109 -1.32408 0.00000 0.00022 -0.00030 -0.00008 -1.32416 D110 2.90648 0.00000 0.00034 -0.00029 0.00005 2.90653 D111 3.10826 0.00001 -0.00105 -0.00028 -0.00133 3.10693 D112 1.14579 0.00000 -0.00086 -0.00033 -0.00120 1.14459 D113 -1.03263 0.00001 -0.00109 -0.00027 -0.00135 -1.03399 D114 -2.56733 -0.00001 0.00030 0.00011 0.00041 -2.56692 D115 0.73516 0.00002 0.00067 0.00045 0.00112 0.73628 D116 -0.55110 -0.00002 0.00044 0.00010 0.00053 -0.55057 D117 2.75139 0.00000 0.00081 0.00044 0.00125 2.75264 D118 1.54488 -0.00000 0.00031 0.00017 0.00048 1.54536 D119 -1.43581 0.00002 0.00068 0.00051 0.00119 -1.43462 D120 -0.56075 -0.00000 0.00029 0.00072 0.00102 -0.55974 D121 -2.69272 0.00003 0.00005 0.00085 0.00091 -2.69182 D122 1.49018 -0.00000 0.00017 0.00068 0.00085 1.49103 D123 2.70872 0.00001 0.00962 -0.00257 0.00706 2.71578 D124 -0.45313 -0.00004 0.00955 -0.00268 0.00688 -0.44626 D125 0.51734 0.00003 0.00990 -0.00263 0.00728 0.52462 D126 -2.64451 -0.00002 0.00983 -0.00274 0.00709 -2.63742 D127 -1.55280 0.00002 0.01043 -0.00278 0.00764 -1.54516 D128 1.56853 -0.00003 0.01035 -0.00289 0.00746 1.57599 D129 2.88189 -0.00001 0.00167 0.00005 0.00172 2.88362 D130 -1.36524 -0.00000 0.00147 0.00012 0.00160 -1.36364 D131 -1.22604 -0.00000 0.00159 0.00011 0.00169 -1.22435 D132 0.81002 -0.00000 0.00139 0.00018 0.00157 0.81159 D133 0.82681 -0.00000 0.00155 -0.00003 0.00152 0.82833 D134 2.86286 0.00000 0.00136 0.00005 0.00140 2.86427 D135 3.10297 -0.00006 0.00070 -0.00053 0.00017 3.10314 D136 -0.01842 -0.00000 0.00077 -0.00042 0.00035 -0.01807 Item Value Threshold Converged? Maximum Force 0.000069 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.020450 0.010000 NO RMS Displacement 0.002153 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.502251 0.000000 3 C 6.417355 4.370258 0.000000 4 C 3.341109 10.087337 6.120167 0.000000 5 C 2.869580 9.037408 5.423826 1.529220 0.000000 6 C 2.834318 7.297258 4.883110 4.286734 2.903112 7 C 8.105879 2.672803 2.123776 8.208581 7.446456 8 C 9.365425 2.310003 3.523465 9.597866 8.847763 9 C 7.619617 2.226350 2.210849 7.904657 6.923993 10 C 4.205575 6.497611 4.240226 4.711135 3.236948 11 C 5.398904 5.864472 4.778994 6.246738 4.754540 12 C 6.087007 4.332837 3.800070 6.883572 5.512151 13 C 5.945548 4.400417 2.548400 6.054849 4.838982 14 C 4.793076 10.882823 6.867457 1.544056 2.509324 15 C 5.614661 12.139463 7.964932 2.503596 3.852698 16 N 10.126409 3.532270 4.289983 10.240554 9.652274 17 N 5.602696 10.143896 6.151573 2.466070 2.914119 18 N 9.984964 1.333141 4.439042 10.442327 9.543856 19 N 8.372914 1.343107 3.530040 8.912204 7.795918 20 N 7.429613 4.034941 1.307377 7.197925 6.628111 21 N 6.473764 3.571805 1.390852 6.550933 5.561029 22 O 6.396570 6.387888 5.505792 6.763886 5.273694 23 O 7.433061 3.920286 4.640448 8.160422 6.767836 24 O 6.902151 12.716366 8.518953 3.664188 4.876543 25 O 5.408293 12.688604 8.504109 2.805253 4.275459 26 O 4.629614 5.665905 2.830802 4.668458 3.431901 27 S 1.824335 8.061246 4.740288 2.785601 1.838686 28 H 1.092562 9.250753 6.523770 4.365191 3.818875 29 H 1.092447 10.095105 7.144574 3.549800 2.966629 30 H 1.091603 10.155573 6.778675 3.060739 3.121293 31 H 10.234211 1.087005 5.403648 10.961522 9.837049 32 H 5.791028 5.431022 1.080350 5.133147 4.573535 33 H 3.611936 9.718266 5.573993 1.097797 2.168498 34 H 3.015823 10.860998 6.974238 1.092437 2.191678 35 H 2.987371 9.589620 6.268213 2.198502 1.095273 36 H 3.801598 8.418451 4.781933 2.158246 1.094320 37 H 2.810069 8.204383 5.956095 4.497426 3.121301 38 H 3.086522 6.833088 4.829516 5.081675 3.824595 39 H 4.484555 7.290833 4.857451 4.412855 2.923879 40 H 5.310230 6.356795 5.595427 6.691906 5.192256 41 H 5.799807 4.182608 3.799141 7.026434 5.719799 42 H 6.676790 4.700655 3.064015 6.360758 5.160684 43 H 4.953271 11.341185 7.529989 2.159672 2.706430 44 H 11.064046 3.829655 5.275408 11.247928 10.643418 45 H 9.921057 4.354677 4.112954 9.833226 9.383938 46 H 6.477353 10.772701 6.899562 3.346546 3.741581 47 H 5.972953 10.039720 5.884931 2.823675 3.470414 48 H 7.227478 5.885042 5.679470 7.652678 6.176948 49 H 7.950563 2.939607 4.363154 8.636995 7.321476 50 H 7.464179 13.549001 9.295220 4.355849 5.678793 6 7 8 9 10 6 C 0.000000 7 C 6.388593 0.000000 8 C 7.654169 1.414643 0.000000 9 C 5.533290 1.395161 2.384099 0.000000 10 C 1.529653 5.719340 7.007533 4.717216 0.000000 11 C 2.565417 5.755949 6.871454 4.515700 1.544279 12 C 3.386007 4.368917 5.391702 3.064917 2.412578 13 C 3.503857 3.621699 4.870042 2.531152 2.334060 14 C 5.407794 8.990105 10.389210 8.685743 5.516454 15 C 6.734593 10.078753 11.447707 9.919457 6.980218 16 N 8.675300 2.421059 1.345114 3.643226 8.117214 17 N 5.561826 8.243644 9.626702 7.963732 5.282327 18 N 8.029414 2.377742 1.349529 2.676435 7.316486 19 N 6.049607 2.444333 2.819164 1.344745 5.175249 20 N 6.053173 1.383435 2.562296 2.293845 5.488037 21 N 4.413079 2.207637 3.529502 1.384623 3.553841 22 O 3.639639 6.459833 7.544068 5.174548 2.383669 23 O 4.675979 4.718916 5.486784 3.323914 3.608581 24 O 7.772831 10.609841 11.956927 10.503943 7.818332 25 O 7.015470 10.591433 11.941549 10.474792 7.499263 26 O 2.400724 4.474041 5.829111 3.643430 1.436650 27 S 1.849617 6.555608 7.886556 6.049331 2.793515 28 H 2.995555 8.001346 9.171785 7.518625 4.482218 29 H 2.986824 8.855949 10.136833 8.244806 4.320648 30 H 3.800774 8.535577 9.794950 8.201873 5.062448 31 H 7.919519 3.759581 3.273340 3.213530 7.104304 32 H 4.550495 3.178567 4.555560 3.237132 4.007938 33 H 4.578939 7.645558 9.002679 7.514758 4.976393 34 H 4.636959 9.018233 10.388074 8.711644 5.336553 35 H 2.949885 8.223897 9.616581 7.561822 3.342675 36 H 3.089970 6.825918 8.239366 6.285119 2.887675 37 H 1.094334 7.447988 8.697267 6.532217 2.185079 38 H 1.094540 6.068976 7.234027 5.233360 2.183807 39 H 2.169312 6.467384 7.786295 5.484550 1.095255 40 H 2.616262 6.451574 7.488879 5.212766 2.212321 41 H 3.329730 4.192677 5.140474 3.012864 2.832703 42 H 4.201796 4.069808 5.257207 3.004760 2.800822 43 H 5.468937 9.632727 11.044654 9.190568 5.571641 44 H 9.575602 3.323319 2.036263 4.420020 9.006553 45 H 8.685205 2.641565 2.050989 4.010876 8.181443 46 H 6.331646 8.947568 10.314483 8.635385 5.931914 47 H 6.024001 7.953653 9.300463 7.844585 5.744534 48 H 4.416447 6.324539 7.276894 4.975815 3.165241 49 H 5.300678 4.032066 4.637390 2.666455 4.284074 50 H 8.572782 11.371845 12.699741 11.330109 8.705652 11 12 13 14 15 11 C 0.000000 12 C 1.541603 0.000000 13 C 2.380113 1.546047 0.000000 14 C 7.003767 7.699495 6.749256 0.000000 15 C 8.490308 9.136723 8.144872 1.539497 0.000000 16 N 8.110915 6.663111 6.036710 11.020064 11.952000 17 N 6.693103 7.233729 6.103087 1.458881 2.554197 18 N 6.890809 5.352977 5.162077 11.244903 12.396817 19 N 4.558830 3.029437 3.088723 9.691828 10.999275 20 N 5.893466 4.730210 3.651888 7.950251 8.932928 21 N 3.698226 2.521487 1.450690 7.313671 8.573434 22 O 1.406614 2.421979 2.983414 7.243490 8.777206 23 O 2.386937 1.392546 2.485115 8.864182 10.333042 24 O 9.289872 9.888470 8.784409 2.388077 1.346573 25 O 9.026008 9.678339 8.771274 2.436689 1.210065 26 O 2.403149 2.350200 1.431835 5.465998 6.857872 27 S 4.188147 4.706387 4.280722 4.157977 5.287169 28 H 5.463047 6.023902 6.074704 5.848227 6.654120 29 H 5.438843 6.369334 6.343985 4.811815 5.674986 30 H 6.354171 6.957740 6.647553 4.529752 5.078024 31 H 6.268046 4.790623 5.116235 11.754723 13.054957 32 H 4.873165 4.204725 2.837292 5.845826 6.901041 33 H 6.514252 6.914900 5.955673 2.161887 2.786749 34 H 6.837037 7.558380 6.874829 2.158546 2.624120 35 H 4.723412 5.745897 5.296311 2.868134 4.203812 36 H 4.382629 5.025170 4.153061 2.676062 4.147133 37 H 2.965995 4.104989 4.404389 5.541393 6.848827 38 H 2.745967 3.223009 3.604114 6.321798 7.576013 39 H 2.153140 3.232637 2.974835 4.957657 6.476476 40 H 1.100996 2.200343 3.337525 7.560676 9.013730 41 H 2.184026 1.101701 2.158176 8.021460 9.388837 42 H 2.750549 2.177175 1.097173 6.817626 8.245563 43 H 6.980242 7.866954 7.058995 1.099807 2.114406 44 H 8.899760 7.412366 6.890745 12.026665 12.957768 45 H 8.361857 6.994121 6.190797 10.580459 11.415587 46 H 7.256180 7.855598 6.729445 2.048228 2.862030 47 H 7.162319 7.510271 6.253388 2.050860 2.699721 48 H 1.919304 2.390186 3.150376 8.129556 9.662225 49 H 3.242947 1.922492 2.682090 9.365105 10.792944 50 H 10.195308 10.783540 9.678999 3.231002 1.884343 16 17 18 19 20 16 N 0.000000 17 N 10.254789 0.000000 18 N 2.318548 10.482735 0.000000 19 N 4.163225 8.980255 2.407926 0.000000 20 N 3.078516 7.215626 3.720380 3.589404 0.000000 21 N 4.628382 6.620240 4.039670 2.459149 2.259904 22 O 8.811823 6.783163 7.484969 5.096881 6.632678 23 O 6.824253 8.287061 5.135821 2.745611 5.381448 24 O 12.411825 2.771665 12.934047 11.601612 9.436307 25 O 12.402744 3.642475 12.913569 11.568697 9.426430 26 O 6.864493 5.000638 6.308727 4.388058 4.106673 27 S 8.694448 4.516761 8.540945 6.887781 5.851035 28 H 9.927918 6.585685 9.726923 8.192208 7.439109 29 H 10.972929 5.715651 10.682063 8.907150 8.236685 30 H 10.441995 5.489234 10.526903 9.066508 7.719050 31 H 4.373489 11.022814 2.055708 2.063405 5.120859 32 H 5.203287 5.150940 5.515734 4.515886 2.125447 33 H 9.534336 2.712415 9.943138 8.623074 6.534009 34 H 11.015779 3.397146 11.222197 9.690949 8.021306 35 H 10.500604 3.427301 10.210127 8.302817 7.514377 36 H 9.068264 2.486217 8.929572 7.169678 6.023119 37 H 9.744406 5.868717 9.008249 6.944345 7.140726 38 H 8.248168 6.482680 7.547462 5.670705 5.862601 39 H 8.881560 4.674922 8.118633 5.952021 6.150378 40 H 8.730457 7.427832 7.420854 5.125769 6.652321 41 H 6.364712 7.687010 5.114791 3.007016 4.590364 42 H 6.418251 5.993224 5.494268 3.429856 4.117003 43 H 11.764517 2.068678 11.811843 10.096152 8.686304 44 H 1.009786 11.246898 2.502863 4.711022 4.082693 45 H 1.008834 9.819374 3.238485 4.780436 2.813055 46 H 10.952330 1.017571 11.139682 9.604716 7.955218 47 H 9.811597 1.019474 10.251275 8.953968 6.824879 48 H 8.584183 7.585296 7.060811 4.666848 6.689775 49 H 5.982366 8.722872 4.181952 1.832886 4.887778 50 H 13.091482 3.729335 13.717968 12.457924 10.156914 21 22 23 24 25 21 N 0.000000 22 O 4.402717 0.000000 23 O 3.255398 2.635013 0.000000 24 O 9.180196 9.433454 11.005645 0.000000 25 O 9.146682 9.448556 10.941817 2.259555 0.000000 26 O 2.331821 3.190943 3.597122 7.602425 7.423385 27 S 4.808952 5.151534 6.078850 6.406238 5.441145 28 H 6.507229 6.607638 7.346771 7.941584 6.399466 29 H 7.069269 6.288199 7.649154 6.955233 5.494861 30 H 7.039353 7.323311 8.329254 6.399446 4.688440 31 H 4.490386 6.696071 4.105284 13.642703 13.613012 32 H 2.153617 5.575667 5.210958 7.454176 7.446772 33 H 6.208609 7.140981 8.216183 3.835965 3.004087 34 H 7.381458 7.425105 8.867707 3.946033 2.468221 35 H 6.217965 5.105150 6.930202 5.223337 4.599712 36 H 4.901858 4.743991 6.201070 4.935250 4.807457 37 H 5.435869 3.825036 5.262085 7.924342 7.080187 38 H 4.297867 4.051101 4.507825 8.651048 7.765832 39 H 4.266859 2.355987 4.228683 7.229663 7.102025 40 H 4.518065 2.079482 2.880205 9.908979 9.443335 41 H 2.641328 3.354042 2.083841 10.235349 9.810539 42 H 2.100514 2.806759 2.637497 8.744281 8.997516 43 H 7.806591 7.089805 8.978029 2.832151 2.905941 44 H 5.518447 9.571478 7.442341 13.404563 13.407188 45 H 4.746913 9.084459 7.311577 11.836188 11.845141 46 H 7.313536 7.165300 8.812818 2.663403 4.053542 47 H 6.550562 7.337360 8.573539 2.750180 3.722242 48 H 4.447045 0.977114 2.060969 10.280334 10.353591 49 H 2.991485 3.574298 0.994919 11.437012 11.398044 50 H 10.019771 10.378431 11.926245 0.977286 2.316959 26 27 28 29 30 26 O 0.000000 27 S 2.906143 0.000000 28 H 4.896221 2.391530 0.000000 29 H 5.028074 2.436485 1.797790 0.000000 30 H 5.294696 2.394022 1.780579 1.797773 0.000000 31 H 6.429002 8.849961 9.938531 10.768623 10.949359 32 H 2.596801 4.081533 6.041779 6.517981 6.050736 33 H 4.629691 2.881741 4.498924 4.107685 3.195414 34 H 5.454418 3.105417 4.061946 3.121660 2.510875 35 H 3.942682 2.414774 3.951921 2.674729 3.394515 36 H 2.841989 2.373088 4.643124 3.952846 4.109548 37 H 3.353721 2.428382 3.025818 2.557823 3.850383 38 H 2.768231 2.366883 2.851097 3.422155 4.061651 39 H 2.079892 3.131205 4.972442 4.410625 5.275183 40 H 3.259536 4.432817 5.221913 5.259738 6.346199 41 H 2.705439 4.578736 5.555904 6.193875 6.664349 42 H 2.079119 4.965119 6.924686 6.977575 7.357947 43 H 5.780726 4.483874 6.036547 4.725302 4.815307 44 H 7.790604 9.658590 10.823558 11.909116 11.393714 45 H 6.854170 8.492772 9.779820 10.808577 10.138009 46 H 5.722184 5.433608 7.484600 6.482829 6.382951 47 H 5.220658 4.821241 6.900583 6.247944 5.753794 48 H 3.737858 5.953749 7.356679 7.168922 8.164460 49 H 3.975874 6.542263 7.814284 8.276536 8.792179 50 H 8.479597 7.121940 8.486102 7.529618 6.852778 31 32 33 34 35 31 H 0.000000 32 H 6.448276 0.000000 33 H 10.651222 4.547952 0.000000 34 H 11.718155 6.016458 1.764738 0.000000 35 H 10.311977 5.495159 3.093689 2.521968 0.000000 36 H 9.227156 3.934996 2.543992 3.081671 1.790131 37 H 8.751874 5.594276 5.005462 4.675275 2.777675 38 H 7.421966 4.675465 5.220390 5.360352 3.966835 39 H 7.885615 4.483144 4.854965 5.085186 2.831503 40 H 6.658047 5.707738 7.018744 7.133878 5.026552 41 H 4.663507 4.268704 6.973517 7.606869 6.014428 42 H 5.349942 3.288887 6.328020 7.261651 5.553627 43 H 12.152762 6.561631 3.060619 2.506053 2.622615 44 H 4.478348 6.205515 10.541862 12.017944 11.477015 45 H 5.271915 4.883878 9.055245 10.606844 10.296100 46 H 11.623357 5.937509 3.688176 4.170297 4.056019 47 H 10.973029 4.848636 2.664465 3.760957 4.183213 48 H 6.069198 5.918267 7.964956 8.341384 6.062995 49 H 3.127753 5.105916 8.575303 9.376696 7.601052 50 H 14.494143 8.220747 4.453644 4.462974 6.018580 36 37 38 39 40 36 H 0.000000 37 H 3.496148 0.000000 38 H 4.030733 1.789173 0.000000 39 H 2.454320 2.446612 3.080777 0.000000 40 H 5.028410 2.743418 2.563524 2.834266 0.000000 41 H 5.391396 4.112668 2.821430 3.839451 2.430223 42 H 4.313246 4.981338 4.488636 3.077202 3.820217 43 H 2.947177 5.399309 6.463036 4.866039 7.467878 44 H 10.055915 10.632553 9.106606 9.783707 9.483980 45 H 8.813337 9.773455 8.318371 8.902046 9.025666 46 H 3.272488 6.557751 7.301545 5.196726 8.016266 47 H 3.017805 6.468229 6.847063 5.276539 7.943771 48 H 5.598908 4.665899 4.661881 3.276633 2.477466 49 H 6.719591 6.000273 5.029340 4.971079 3.741356 50 H 5.824481 8.706694 9.417297 8.148024 10.785550 41 42 43 44 45 41 H 0.000000 42 H 3.060141 0.000000 43 H 8.254939 7.067535 0.000000 44 H 7.099873 7.239181 12.766084 0.000000 45 H 6.709720 6.575223 11.388442 1.746526 0.000000 46 H 8.404765 6.476799 2.284269 11.929512 10.524688 47 H 7.906001 6.174264 2.918722 10.799982 9.296491 48 H 3.363045 2.883021 8.011742 9.271947 8.952342 49 H 2.311135 2.875053 9.575232 6.542189 6.543110 50 H 11.086707 9.672826 3.639931 14.080071 12.471544 46 47 48 49 50 46 H 0.000000 47 H 1.625096 0.000000 48 H 7.948853 8.083134 0.000000 49 H 9.275710 8.904085 2.993625 0.000000 50 H 3.626140 3.612476 11.232516 12.343766 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.040400 1.458331 2.943002 2 6 0 -5.796156 -0.160532 -0.153342 3 6 0 -1.700027 -1.679338 -0.034554 4 6 0 4.268487 -0.422853 0.469956 5 6 0 3.199201 0.636092 0.198336 6 6 0 0.972014 2.227969 1.164578 7 6 0 -3.800141 -1.905320 0.186531 8 6 0 -5.141517 -2.310427 0.380993 9 6 0 -3.608276 -0.571965 -0.176545 10 6 0 0.314404 2.047943 -0.204721 11 6 0 -0.870736 3.009659 -0.439979 12 6 0 -2.097134 2.093242 -0.259230 13 6 0 -1.537622 0.750937 -0.784041 14 6 0 5.051803 -0.708466 -0.829640 15 6 0 6.251558 -1.611566 -0.490453 16 7 0 -5.475358 -3.561393 0.745638 17 7 0 4.148673 -1.179150 -1.874220 18 7 0 -6.124227 -1.403242 0.200645 19 7 0 -4.571041 0.347900 -0.364353 20 7 0 -2.595714 -2.580284 0.274114 21 7 0 -2.237088 -0.424035 -0.299595 22 8 0 -0.792247 3.467063 -1.767828 23 8 0 -3.161845 2.621027 -0.985190 24 8 0 6.656318 -2.318004 -1.563008 25 8 0 6.780621 -1.664871 0.596519 26 8 0 -0.198628 0.708057 -0.278661 27 16 0 2.017220 0.765663 1.600798 28 1 0 2.369972 1.720516 3.764877 29 1 0 3.590436 2.336683 2.597464 30 1 0 3.726692 0.676836 3.274464 31 1 0 -6.625130 0.529155 -0.290145 32 1 0 -0.633274 -1.844315 -0.079026 33 1 0 3.800114 -1.355708 0.809906 34 1 0 4.974547 -0.111882 1.243387 35 1 0 3.623318 1.629698 0.018071 36 1 0 2.592503 0.332946 -0.660475 37 1 0 1.599987 3.123606 1.196991 38 1 0 0.227699 2.271131 1.965920 39 1 0 1.046592 2.208120 -1.003361 40 1 0 -0.880407 3.847086 0.274733 41 1 0 -2.328869 1.970778 0.810839 42 1 0 -1.522401 0.759306 -1.881077 43 1 0 5.491146 0.235405 -1.184126 44 1 0 -6.452320 -3.808957 0.808275 45 1 0 -4.770282 -4.279002 0.820825 46 1 0 4.605224 -1.135021 -2.782550 47 1 0 3.915567 -2.160700 -1.727422 48 1 0 -1.713738 3.631103 -2.048358 49 1 0 -3.917609 1.984748 -0.867569 50 1 0 7.436704 -2.839117 -1.290013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710510 0.0762738 0.0669116 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2732.0591137130 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02402707 A.U. after 10 cycles Convg = 0.3606D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000090392 RMS 0.000016449 Step number 34 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.12D+00 RLast= 2.41D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00112 0.00248 0.00280 0.00308 Eigenvalues --- 0.00327 0.00349 0.00427 0.00490 0.00619 Eigenvalues --- 0.00716 0.00835 0.01018 0.01368 0.01912 Eigenvalues --- 0.02129 0.02137 0.02227 0.02330 0.02381 Eigenvalues --- 0.02521 0.02766 0.03234 0.03483 0.03719 Eigenvalues --- 0.03834 0.03908 0.04030 0.04076 0.04246 Eigenvalues --- 0.04269 0.04362 0.04404 0.04578 0.04767 Eigenvalues --- 0.04899 0.05018 0.05121 0.05216 0.05233 Eigenvalues --- 0.05550 0.05749 0.05925 0.06149 0.06337 Eigenvalues --- 0.06509 0.06649 0.07227 0.07401 0.07717 Eigenvalues --- 0.07782 0.07829 0.09126 0.09326 0.09718 Eigenvalues --- 0.11510 0.11944 0.12721 0.12820 0.13684 Eigenvalues --- 0.14015 0.15098 0.15519 0.15931 0.15999 Eigenvalues --- 0.16001 0.16003 0.16018 0.16025 0.16080 Eigenvalues --- 0.16123 0.16204 0.16381 0.16910 0.17588 Eigenvalues --- 0.17937 0.18084 0.19349 0.20399 0.20945 Eigenvalues --- 0.22327 0.22577 0.23158 0.23789 0.23981 Eigenvalues --- 0.24348 0.24847 0.25002 0.25026 0.25330 Eigenvalues --- 0.25903 0.25918 0.26093 0.26715 0.27786 Eigenvalues --- 0.28107 0.28460 0.28929 0.29347 0.30505 Eigenvalues --- 0.33964 0.34134 0.34323 0.34343 0.34387 Eigenvalues --- 0.34457 0.34577 0.34645 0.34672 0.34715 Eigenvalues --- 0.34842 0.34870 0.34890 0.34991 0.36239 Eigenvalues --- 0.36466 0.37292 0.38892 0.39608 0.40247 Eigenvalues --- 0.41464 0.42582 0.43271 0.43993 0.44034 Eigenvalues --- 0.44103 0.44638 0.47252 0.50042 0.50841 Eigenvalues --- 0.50945 0.51561 0.52039 0.52934 0.53927 Eigenvalues --- 0.55345 0.55785 0.61235 0.62893 0.64332 Eigenvalues --- 0.72284 0.81350 0.85345 0.978261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.464 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.00631 -1.24474 -0.82985 -0.63191 0.60291 DIIS coeff's: 0.73125 -0.74924 0.34610 -0.17726 -0.05620 DIIS coeff's: 0.06779 -0.06690 0.01394 0.00886 -0.01223 DIIS coeff's: -0.00883 Cosine: 0.563 > 0.500 Length: 3.406 GDIIS step was calculated using 16 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00429966 RMS(Int)= 0.00003617 Iteration 2 RMS(Cart)= 0.00003705 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44749 -0.00003 0.00015 -0.00007 0.00008 3.44757 R2 2.06464 0.00000 -0.00001 -0.00000 -0.00002 2.06463 R3 2.06443 0.00000 -0.00001 0.00001 -0.00001 2.06442 R4 2.06283 -0.00000 -0.00001 0.00000 -0.00001 2.06282 R5 2.51927 -0.00001 -0.00006 0.00001 -0.00005 2.51922 R6 2.53810 0.00000 0.00005 -0.00002 0.00003 2.53814 R7 2.05414 0.00001 0.00000 -0.00002 -0.00002 2.05413 R8 2.47058 -0.00002 -0.00003 0.00001 -0.00002 2.47057 R9 2.62833 0.00003 -0.00001 0.00003 0.00002 2.62835 R10 2.04157 0.00000 -0.00001 -0.00001 -0.00002 2.04155 R11 2.88981 -0.00003 -0.00018 -0.00000 -0.00018 2.88963 R12 2.91784 0.00001 0.00016 0.00003 0.00019 2.91803 R13 2.07454 -0.00001 0.00012 -0.00002 0.00010 2.07464 R14 2.06441 -0.00000 -0.00017 0.00008 -0.00010 2.06431 R15 3.47461 -0.00000 0.00036 -0.00001 0.00035 3.47496 R16 2.06977 -0.00000 -0.00005 0.00001 -0.00003 2.06973 R17 2.06796 0.00001 0.00003 -0.00006 -0.00003 2.06794 R18 2.89063 0.00002 -0.00010 0.00020 0.00010 2.89072 R19 3.49527 -0.00004 0.00022 -0.00012 0.00010 3.49537 R20 2.06799 0.00000 0.00001 0.00001 0.00002 2.06801 R21 2.06838 0.00000 -0.00001 -0.00001 -0.00001 2.06837 R22 2.67329 -0.00001 0.00003 0.00000 0.00003 2.67332 R23 2.63647 0.00001 -0.00004 -0.00002 -0.00006 2.63641 R24 2.61431 0.00001 0.00001 0.00000 0.00000 2.61432 R25 2.54190 -0.00000 -0.00029 -0.00008 -0.00036 2.54154 R26 2.55024 0.00000 0.00009 -0.00000 0.00009 2.55033 R27 2.54120 0.00001 0.00008 -0.00005 0.00003 2.54123 R28 2.61656 -0.00001 0.00007 -0.00005 0.00003 2.61659 R29 2.91827 0.00001 -0.00041 0.00009 -0.00032 2.91794 R30 2.71488 -0.00009 0.00013 -0.00011 0.00002 2.71489 R31 2.06973 0.00001 -0.00007 0.00001 -0.00006 2.06967 R32 2.91321 0.00003 -0.00005 -0.00009 -0.00013 2.91307 R33 2.65812 -0.00003 0.00012 -0.00002 0.00010 2.65821 R34 2.08058 -0.00001 -0.00002 0.00000 -0.00002 2.08056 R35 2.92161 -0.00005 -0.00018 0.00004 -0.00013 2.92148 R36 2.63153 -0.00000 0.00001 0.00003 0.00004 2.63157 R37 2.08191 -0.00000 0.00006 -0.00001 0.00005 2.08197 R38 2.74141 0.00005 0.00003 0.00004 0.00007 2.74147 R39 2.70578 -0.00001 0.00011 -0.00001 0.00011 2.70588 R40 2.07336 0.00000 0.00000 -0.00002 -0.00002 2.07333 R41 2.90923 0.00001 0.00035 0.00001 0.00036 2.90959 R42 2.75689 -0.00006 -0.00062 -0.00009 -0.00070 2.75618 R43 2.07833 0.00002 0.00035 -0.00005 0.00030 2.07864 R44 2.54465 0.00004 -0.00023 0.00005 -0.00017 2.54448 R45 2.28669 -0.00001 0.00002 -0.00002 -0.00000 2.28669 R46 1.90822 0.00000 -0.00009 -0.00003 -0.00012 1.90810 R47 1.90642 0.00000 -0.00010 -0.00002 -0.00013 1.90629 R48 1.92293 -0.00001 -0.00004 0.00003 -0.00002 1.92292 R49 1.92653 -0.00002 -0.00002 -0.00001 -0.00003 1.92650 R50 1.84648 -0.00005 -0.00011 0.00005 -0.00006 1.84641 R51 1.88013 0.00005 0.00018 -0.00003 0.00015 1.88027 R52 1.84680 -0.00004 -0.00005 0.00001 -0.00004 1.84676 A1 1.87591 -0.00000 -0.00002 0.00003 0.00001 1.87593 A2 1.93366 0.00001 -0.00011 0.00008 -0.00004 1.93362 A3 1.87988 0.00001 -0.00000 -0.00003 -0.00003 1.87985 A4 1.93258 -0.00001 0.00005 -0.00002 0.00003 1.93261 A5 1.90622 -0.00000 0.00014 -0.00005 0.00009 1.90631 A6 1.93383 -0.00001 -0.00005 -0.00001 -0.00006 1.93376 A7 2.23834 0.00002 0.00002 0.00002 0.00004 2.23838 A8 2.02327 -0.00000 0.00001 0.00000 0.00001 2.02328 A9 2.02158 -0.00001 -0.00003 -0.00003 -0.00005 2.02152 A10 1.98495 -0.00000 0.00001 -0.00001 0.00001 1.98495 A11 2.19071 0.00001 0.00005 -0.00000 0.00004 2.19074 A12 2.10745 -0.00001 -0.00005 0.00002 -0.00004 2.10740 A13 1.91062 -0.00001 -0.00015 0.00008 -0.00007 1.91055 A14 1.92315 -0.00001 -0.00050 -0.00002 -0.00053 1.92262 A15 1.96120 0.00002 0.00080 -0.00015 0.00066 1.96186 A16 1.89642 -0.00000 -0.00003 0.00003 0.00000 1.89642 A17 1.89723 -0.00000 -0.00039 -0.00005 -0.00044 1.89679 A18 1.87381 0.00000 0.00026 0.00011 0.00037 1.87418 A19 1.94208 0.00001 0.00011 -0.00004 0.00007 1.94216 A20 1.96781 -0.00000 0.00003 -0.00008 -0.00005 1.96776 A21 1.91264 0.00000 -0.00010 0.00014 0.00004 1.91268 A22 1.88655 -0.00000 -0.00028 0.00009 -0.00019 1.88636 A23 1.83561 -0.00001 -0.00007 0.00010 0.00003 1.83564 A24 1.91433 -0.00000 0.00031 -0.00021 0.00010 1.91443 A25 1.94015 0.00001 0.00001 0.00004 0.00005 1.94020 A26 1.94930 -0.00003 -0.00010 0.00006 -0.00004 1.94926 A27 1.94730 0.00001 0.00006 0.00001 0.00007 1.94737 A28 1.89209 0.00001 -0.00000 -0.00004 -0.00004 1.89205 A29 1.81603 -0.00001 -0.00009 0.00002 -0.00006 1.81597 A30 1.91375 0.00001 0.00011 -0.00010 0.00002 1.91376 A31 2.02623 0.00001 0.00002 0.00001 0.00002 2.02626 A32 2.31461 -0.00001 -0.00001 -0.00001 -0.00001 2.31459 A33 1.94231 0.00000 -0.00001 0.00000 -0.00001 1.94230 A34 2.13995 0.00000 0.00002 0.00000 0.00003 2.13998 A35 2.07100 -0.00000 -0.00002 -0.00002 -0.00004 2.07096 A36 2.07222 0.00000 0.00000 0.00002 0.00002 2.07224 A37 2.20387 -0.00000 0.00000 0.00002 0.00002 2.20389 A38 1.83529 -0.00000 0.00000 0.00002 0.00003 1.83532 A39 2.24402 0.00001 -0.00000 -0.00004 -0.00005 2.24396 A40 1.97469 -0.00004 -0.00029 -0.00003 -0.00030 1.97439 A41 1.88531 0.00004 0.00010 0.00022 0.00033 1.88565 A42 1.92637 0.00000 0.00000 -0.00004 -0.00004 1.92633 A43 1.87436 -0.00000 -0.00001 -0.00003 -0.00007 1.87428 A44 1.88691 0.00001 0.00030 0.00001 0.00032 1.88723 A45 1.91516 -0.00001 -0.00011 -0.00014 -0.00025 1.91491 A46 1.79513 -0.00002 -0.00008 0.00004 -0.00007 1.79506 A47 1.87916 -0.00001 -0.00018 0.00008 -0.00009 1.87907 A48 1.96224 0.00001 0.00037 -0.00017 0.00021 1.96245 A49 1.92664 0.00002 -0.00004 -0.00009 -0.00012 1.92652 A50 1.94878 0.00000 -0.00004 0.00007 0.00004 1.94882 A51 1.94546 -0.00000 -0.00004 0.00006 0.00002 1.94548 A52 1.76034 -0.00000 -0.00006 -0.00001 -0.00009 1.76026 A53 1.89845 0.00002 0.00006 -0.00013 -0.00007 1.89838 A54 1.92548 -0.00001 -0.00018 0.00014 -0.00004 1.92544 A55 2.01396 -0.00002 -0.00001 0.00001 0.00000 2.01396 A56 1.88527 0.00001 0.00013 0.00003 0.00016 1.88544 A57 1.96888 0.00000 0.00004 -0.00003 0.00002 1.96890 A58 1.99913 -0.00003 -0.00004 -0.00009 -0.00012 1.99901 A59 1.81792 -0.00001 0.00008 0.00011 0.00018 1.81811 A60 1.91538 0.00001 -0.00005 0.00001 -0.00004 1.91535 A61 1.88470 0.00001 -0.00010 0.00006 -0.00003 1.88467 A62 1.92492 0.00001 0.00012 -0.00005 0.00006 1.92498 A63 1.91789 0.00000 -0.00002 -0.00003 -0.00006 1.91784 A64 1.89486 -0.00001 -0.00004 -0.00015 -0.00021 1.89466 A65 1.92653 -0.00001 0.00010 0.00005 0.00015 1.92668 A66 1.89146 0.00001 -0.00076 -0.00009 -0.00087 1.89059 A67 2.03861 0.00003 0.00236 -0.00010 0.00226 2.04086 A68 1.83708 -0.00001 -0.00183 0.00015 -0.00170 1.83538 A69 1.86858 -0.00000 -0.00009 0.00015 0.00007 1.86865 A70 1.94606 0.00000 0.00035 0.00022 0.00057 1.94662 A71 2.17060 0.00003 -0.00021 -0.00022 -0.00043 2.17017 A72 2.16633 -0.00003 -0.00019 0.00001 -0.00019 2.16614 A73 2.07709 0.00000 0.00076 0.00017 0.00083 2.07792 A74 2.10399 0.00000 0.00071 0.00020 0.00080 2.10479 A75 2.09113 0.00001 0.00082 0.00022 0.00092 2.09205 A76 1.92560 0.00002 -0.00001 0.00020 0.00018 1.92578 A77 1.92739 0.00000 0.00002 -0.00012 -0.00010 1.92728 A78 1.84718 -0.00001 -0.00066 0.00014 -0.00051 1.84667 A79 2.07477 -0.00000 0.00000 -0.00001 -0.00001 2.07476 A80 1.95214 -0.00002 -0.00002 -0.00002 -0.00004 1.95209 A81 1.81862 0.00000 0.00002 -0.00001 0.00001 1.81862 A82 1.84318 0.00000 -0.00002 0.00000 -0.00004 1.84314 A83 2.22492 0.00002 0.00017 -0.00002 0.00010 2.22501 A84 2.20644 -0.00002 -0.00021 -0.00009 -0.00034 2.20609 A85 1.84730 -0.00001 0.00003 -0.00001 0.00003 1.84733 A86 1.85123 -0.00003 -0.00011 0.00009 -0.00001 1.85122 A87 1.87263 -0.00001 -0.00035 0.00020 -0.00015 1.87248 A88 1.90094 0.00003 0.00022 0.00011 0.00028 1.90122 A89 1.80020 0.00002 -0.00009 -0.00001 -0.00009 1.80010 A90 1.76223 -0.00000 0.00003 -0.00001 0.00002 1.76226 A91 1.81222 -0.00002 -0.00022 0.00005 -0.00018 1.81204 D1 2.98079 -0.00001 0.00045 0.00018 0.00063 2.98142 D2 1.11018 0.00001 0.00071 0.00013 0.00084 1.11102 D3 0.86723 -0.00001 0.00047 0.00014 0.00061 0.86783 D4 -1.00339 0.00001 0.00072 0.00010 0.00082 -1.00257 D5 -1.25039 -0.00001 0.00060 0.00013 0.00073 -1.24967 D6 -3.12100 0.00001 0.00086 0.00008 0.00094 -3.12007 D7 -0.00319 0.00000 -0.00010 -0.00017 -0.00027 -0.00346 D8 3.13674 -0.00001 -0.00036 -0.00008 -0.00043 3.13630 D9 0.00083 -0.00000 -0.00024 0.00012 -0.00012 0.00071 D10 -3.13910 0.00001 0.00002 0.00002 0.00004 -3.13906 D11 0.02142 -0.00001 0.00002 0.00004 0.00006 0.02147 D12 -3.13423 -0.00000 -0.00012 0.00006 -0.00005 -3.13428 D13 -0.02956 0.00001 -0.00008 -0.00001 -0.00009 -0.02966 D14 -3.03631 0.00003 0.00130 0.00084 0.00215 -3.03416 D15 3.12534 0.00000 0.00004 -0.00003 0.00001 3.12535 D16 0.11859 0.00002 0.00142 0.00082 0.00225 0.12084 D17 2.93680 -0.00001 0.00248 -0.00026 0.00223 2.93902 D18 -1.22336 -0.00001 0.00222 -0.00022 0.00200 -1.22136 D19 0.91413 -0.00000 0.00256 -0.00044 0.00212 0.91625 D20 0.85218 0.00000 0.00292 -0.00033 0.00259 0.85477 D21 2.97521 0.00000 0.00266 -0.00029 0.00236 2.97758 D22 -1.17048 0.00001 0.00300 -0.00052 0.00249 -1.16800 D23 -1.23658 -0.00001 0.00241 -0.00036 0.00205 -1.23454 D24 0.88645 -0.00000 0.00215 -0.00033 0.00182 0.88827 D25 3.02393 -0.00000 0.00249 -0.00055 0.00194 3.02588 D26 2.99492 0.00000 -0.00426 0.00020 -0.00405 2.99087 D27 -1.03299 0.00002 -0.00116 -0.00001 -0.00117 -1.03416 D28 1.00816 0.00001 -0.00166 0.00015 -0.00151 1.00665 D29 -1.18727 -0.00001 -0.00498 0.00024 -0.00473 -1.19200 D30 1.06801 0.00000 -0.00188 0.00003 -0.00185 1.06616 D31 3.10916 -0.00000 -0.00237 0.00019 -0.00219 3.10697 D32 0.84673 -0.00001 -0.00490 0.00036 -0.00453 0.84220 D33 3.10200 0.00000 -0.00180 0.00016 -0.00165 3.10036 D34 -1.14002 -0.00000 -0.00230 0.00031 -0.00199 -1.14202 D35 1.18386 -0.00000 0.00086 -0.00062 0.00024 1.18411 D36 3.01636 -0.00000 0.00079 -0.00061 0.00018 3.01654 D37 -0.98581 -0.00000 0.00095 -0.00056 0.00039 -0.98542 D38 0.84669 -0.00001 0.00088 -0.00056 0.00032 0.84701 D39 -3.02979 0.00000 0.00076 -0.00041 0.00035 -3.02944 D40 -1.19730 0.00000 0.00069 -0.00041 0.00029 -1.19701 D41 2.84498 0.00001 -0.00073 0.00025 -0.00049 2.84449 D42 0.77252 0.00001 -0.00061 0.00016 -0.00043 0.77209 D43 -1.32131 -0.00001 -0.00053 0.00022 -0.00031 -1.32162 D44 -1.32246 0.00001 -0.00079 0.00027 -0.00053 -1.32299 D45 2.88827 0.00001 -0.00067 0.00018 -0.00048 2.88779 D46 0.79444 -0.00000 -0.00059 0.00024 -0.00035 0.79408 D47 0.82636 0.00000 -0.00066 0.00019 -0.00048 0.82587 D48 -1.24610 0.00001 -0.00054 0.00010 -0.00043 -1.24653 D49 2.94326 -0.00001 -0.00047 0.00016 -0.00031 2.94295 D50 2.84558 -0.00001 -0.00107 -0.00005 -0.00112 2.84446 D51 0.98445 -0.00002 -0.00093 -0.00005 -0.00098 0.98348 D52 0.69664 0.00001 -0.00096 -0.00012 -0.00108 0.69556 D53 -1.16449 0.00000 -0.00081 -0.00012 -0.00094 -1.16542 D54 -1.33939 0.00000 -0.00105 -0.00000 -0.00105 -1.34044 D55 3.08267 -0.00001 -0.00090 -0.00001 -0.00091 3.08176 D56 -3.12974 -0.00001 -0.00129 -0.00048 -0.00177 -3.13151 D57 0.00516 0.00000 -0.00016 -0.00011 -0.00026 0.00490 D58 0.02214 -0.00001 -0.00154 -0.00057 -0.00212 0.02002 D59 -3.12615 0.00000 -0.00041 -0.00020 -0.00061 -3.12676 D60 -0.00815 -0.00000 -0.00022 0.00006 -0.00015 -0.00830 D61 3.13743 -0.00000 -0.00031 -0.00002 -0.00033 3.13710 D62 3.12532 -0.00000 -0.00002 0.00014 0.00012 3.12544 D63 -0.01229 -0.00000 -0.00011 0.00005 -0.00006 -0.01234 D64 3.12657 0.00001 0.00030 0.00004 0.00034 3.12691 D65 -0.00511 0.00001 0.00006 -0.00006 0.00000 -0.00511 D66 -3.06966 -0.00003 -0.00629 -0.00185 -0.00815 -3.07781 D67 -0.08703 0.00005 0.00914 0.00238 0.01153 -0.07550 D68 0.07863 -0.00004 -0.00743 -0.00222 -0.00965 0.06897 D69 3.06125 0.00004 0.00800 0.00202 0.01002 3.07128 D70 -0.00017 -0.00000 0.00030 0.00016 0.00046 0.00028 D71 3.13499 0.00001 0.00140 0.00051 0.00190 3.13689 D72 0.00514 0.00000 0.00040 -0.00006 0.00034 0.00548 D73 -3.14137 0.00001 0.00050 0.00005 0.00055 -3.14082 D74 0.02362 -0.00000 0.00011 -0.00003 0.00008 0.02370 D75 3.03224 -0.00002 -0.00124 -0.00086 -0.00209 3.03016 D76 -3.11386 -0.00000 0.00002 -0.00012 -0.00010 -3.11396 D77 -0.10524 -0.00002 -0.00133 -0.00095 -0.00227 -0.10751 D78 -1.81825 -0.00002 0.00208 0.00015 0.00223 -1.81602 D79 2.42995 -0.00002 0.00224 0.00020 0.00243 2.43238 D80 0.28041 -0.00002 0.00217 0.00017 0.00233 0.28274 D81 0.26054 0.00000 0.00202 0.00039 0.00241 0.26295 D82 -1.77445 -0.00000 0.00218 0.00044 0.00262 -1.77183 D83 2.35920 0.00000 0.00211 0.00041 0.00252 2.36172 D84 2.32592 0.00000 0.00204 0.00021 0.00225 2.32817 D85 0.29093 -0.00000 0.00220 0.00026 0.00246 0.29339 D86 -1.85860 -0.00000 0.00213 0.00023 0.00235 -1.85625 D87 2.32229 -0.00004 -0.00248 -0.00050 -0.00299 2.31930 D88 0.18701 -0.00001 -0.00219 -0.00058 -0.00278 0.18423 D89 -1.86002 -0.00001 -0.00249 -0.00050 -0.00298 -1.86301 D90 -0.56510 -0.00000 -0.00118 -0.00005 -0.00122 -0.56632 D91 -2.69021 0.00001 -0.00115 0.00000 -0.00115 -2.69136 D92 1.42478 0.00000 -0.00113 0.00003 -0.00110 1.42368 D93 1.43574 -0.00002 -0.00144 0.00003 -0.00141 1.43433 D94 -0.68937 -0.00000 -0.00142 0.00008 -0.00134 -0.69071 D95 -2.85757 -0.00001 -0.00139 0.00011 -0.00128 -2.85886 D96 -2.67301 -0.00001 -0.00154 0.00009 -0.00144 -2.67445 D97 1.48507 0.00001 -0.00152 0.00015 -0.00137 1.48369 D98 -0.68313 -0.00000 -0.00150 0.00018 -0.00132 -0.68445 D99 2.60794 -0.00001 0.00111 -0.00069 0.00040 2.60834 D100 0.66088 0.00001 0.00131 -0.00074 0.00059 0.66147 D101 -1.51547 -0.00001 0.00142 -0.00081 0.00062 -1.51485 D102 2.75060 -0.00001 -0.00020 -0.00019 -0.00040 2.75020 D103 0.69586 -0.00000 -0.00012 -0.00029 -0.00042 0.69545 D104 -1.35663 -0.00001 -0.00012 -0.00031 -0.00043 -1.35707 D105 -1.49078 0.00001 -0.00018 -0.00035 -0.00053 -1.49131 D106 2.73768 0.00001 -0.00010 -0.00045 -0.00055 2.73712 D107 0.68518 0.00001 -0.00009 -0.00048 -0.00057 0.68461 D108 0.73057 -0.00000 -0.00002 -0.00036 -0.00037 0.73020 D109 -1.32416 0.00000 0.00006 -0.00045 -0.00039 -1.32455 D110 2.90653 -0.00000 0.00007 -0.00048 -0.00041 2.90612 D111 3.10693 0.00001 -0.00059 0.00041 -0.00018 3.10675 D112 1.14459 0.00001 -0.00054 0.00051 -0.00003 1.14456 D113 -1.03399 0.00001 -0.00075 0.00048 -0.00027 -1.03426 D114 -2.56692 -0.00000 -0.00005 -0.00057 -0.00062 -2.56754 D115 0.73628 0.00002 0.00160 0.00044 0.00204 0.73832 D116 -0.55057 -0.00002 -0.00004 -0.00045 -0.00048 -0.55105 D117 2.75264 0.00000 0.00162 0.00057 0.00218 2.75481 D118 1.54536 -0.00000 -0.00006 -0.00048 -0.00053 1.54483 D119 -1.43462 0.00002 0.00160 0.00053 0.00212 -1.43250 D120 -0.55974 -0.00000 0.00144 0.00053 0.00198 -0.55776 D121 -2.69182 0.00002 0.00148 0.00055 0.00203 -2.68979 D122 1.49103 0.00000 0.00141 0.00059 0.00201 1.49303 D123 2.71578 0.00001 -0.01622 -0.00234 -0.01857 2.69722 D124 -0.44626 -0.00003 -0.01902 -0.00221 -0.02124 -0.46750 D125 0.52462 0.00001 -0.01813 -0.00220 -0.02034 0.50428 D126 -2.63742 -0.00002 -0.02094 -0.00207 -0.02301 -2.66043 D127 -1.54516 0.00001 -0.01809 -0.00245 -0.02052 -1.56568 D128 1.57599 -0.00003 -0.02089 -0.00232 -0.02319 1.55280 D129 2.88362 -0.00001 0.00016 -0.00051 -0.00036 2.88325 D130 -1.36364 -0.00000 -0.00064 -0.00029 -0.00094 -1.36457 D131 -1.22435 -0.00001 0.00205 -0.00075 0.00129 -1.22305 D132 0.81159 -0.00001 0.00125 -0.00053 0.00072 0.81230 D133 0.82833 -0.00001 0.00106 -0.00051 0.00056 0.82889 D134 2.86427 -0.00000 0.00027 -0.00029 -0.00002 2.86425 D135 3.10314 -0.00005 -0.00395 -0.00012 -0.00408 3.09905 D136 -0.01807 -0.00001 -0.00117 -0.00025 -0.00141 -0.01948 Item Value Threshold Converged? Maximum Force 0.000090 0.002500 YES RMS Force 0.000016 0.001667 YES Maximum Displacement 0.044634 0.010000 NO RMS Displacement 0.004302 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.499585 0.000000 3 C 6.415778 4.370254 0.000000 4 C 3.341367 10.085110 6.117751 0.000000 5 C 2.869652 9.035528 5.421728 1.529127 0.000000 6 C 2.834415 7.295204 4.881837 4.286717 2.903096 7 C 8.104088 2.672785 2.123775 8.206145 7.444428 8 C 9.363497 2.310011 3.523478 9.595361 8.845725 9 C 7.617426 2.226348 2.210835 7.902464 6.922098 10 C 4.205540 6.497543 4.240191 4.710474 3.236274 11 C 5.398638 5.864560 4.778901 6.245990 4.753857 12 C 6.085299 4.333047 3.800138 6.882094 5.510768 13 C 5.944969 4.400123 2.548504 6.054032 4.838266 14 C 4.792592 10.882902 6.867330 1.544157 2.509265 15 C 5.612784 12.141789 7.967650 2.503647 3.852361 16 N 10.125455 3.532105 4.289866 10.238055 9.650301 17 N 5.603434 10.146653 6.153885 2.465978 2.914724 18 N 9.982508 1.333113 4.439073 10.439901 9.541850 19 N 8.370360 1.343124 3.530040 8.910162 7.794146 20 N 7.428209 4.034928 1.307367 7.195368 6.626000 21 N 6.471571 3.571809 1.390864 6.548781 5.559076 22 O 6.397212 6.387381 5.504552 6.763596 5.273649 23 O 7.431428 3.920232 4.640611 8.159593 6.767138 24 O 6.898775 12.710158 8.510518 3.660564 4.875237 25 O 5.407354 12.700384 8.518827 2.809647 4.276122 26 O 4.630143 5.666205 2.831071 4.667124 3.430509 27 S 1.824376 8.058722 4.738456 2.785757 1.838871 28 H 1.092554 9.248013 6.522453 4.365305 3.819030 29 H 1.092445 10.092284 7.142779 3.550494 2.966892 30 H 1.091598 10.153119 6.777222 3.060528 3.120891 31 H 10.231344 1.086997 5.403623 10.959367 9.835226 32 H 5.789717 5.431005 1.080341 5.130676 4.571357 33 H 3.614143 9.714875 5.570344 1.097850 2.168074 34 H 3.015558 10.857897 6.970931 1.092386 2.192019 35 H 2.987055 9.588042 6.266323 2.198371 1.095256 36 H 3.801660 8.416904 4.779939 2.158183 1.094306 37 H 2.809678 8.202566 5.954977 4.497731 3.121710 38 H 3.087193 6.829761 4.827699 5.081731 3.824574 39 H 4.484094 7.291955 4.858214 4.412295 2.923374 40 H 5.310379 6.357203 5.596015 6.691420 5.191736 41 H 5.796532 4.183580 3.799393 7.023635 5.717094 42 H 6.677711 4.699319 3.063965 6.361856 5.161930 43 H 4.950494 11.340097 7.528865 2.159230 2.704957 44 H 11.060703 3.829971 5.275740 11.245017 10.641086 45 H 9.917282 4.355016 4.113078 9.829794 9.381141 46 H 6.477419 10.776375 6.902665 3.346502 3.741858 47 H 5.975250 10.044313 5.889241 2.823949 3.471884 48 H 7.227709 5.884667 5.678434 7.652345 6.176844 49 H 7.948440 2.939426 4.363331 8.635840 7.320493 50 H 7.460595 13.546487 9.291495 4.353369 5.677660 6 7 8 9 10 6 C 0.000000 7 C 6.387231 0.000000 8 C 7.652779 1.414659 0.000000 9 C 5.531493 1.395131 2.384105 0.000000 10 C 1.529704 5.719477 7.007732 4.717179 0.000000 11 C 2.565063 5.756143 6.871768 4.515729 1.544110 12 C 3.384239 4.369265 5.392146 3.065118 2.412319 13 C 3.503113 3.621557 4.869866 2.530976 2.334343 14 C 5.407739 8.989986 10.389089 8.685774 5.516006 15 C 6.734181 10.081501 11.450538 9.921832 6.980114 16 N 8.674578 2.420925 1.344923 3.643059 8.117584 17 N 5.563237 8.246010 9.629104 7.966333 5.283408 18 N 8.027610 2.377769 1.349575 2.676442 7.316544 19 N 6.047498 2.444334 2.819205 1.344763 5.175094 20 N 6.052122 1.383436 2.562304 2.293815 5.488184 21 N 4.411138 2.207651 3.529539 1.384638 3.553586 22 O 3.640195 6.458781 7.543146 5.173702 2.383496 23 O 4.674424 4.719007 5.486857 3.324024 3.608592 24 O 7.771275 10.601061 11.947684 10.497376 7.816940 25 O 7.016130 10.606667 11.957476 10.486971 7.500715 26 O 2.401062 4.474550 5.829691 3.643737 1.436659 27 S 1.849672 6.553605 7.884462 6.047086 2.793651 28 H 2.996134 7.999728 9.169973 7.516520 4.482873 29 H 2.986460 8.853977 10.134753 8.242428 4.319920 30 H 3.800840 8.533954 9.793200 8.199869 5.062319 31 H 7.917317 3.759555 3.273353 3.213508 7.104156 32 H 4.549422 3.178563 4.555572 3.237103 4.007783 33 H 4.579181 7.641938 8.999006 7.511392 4.975400 34 H 4.637048 9.014801 10.384479 8.708642 5.336163 35 H 2.949797 8.222131 9.614829 7.560186 3.341781 36 H 3.089784 6.824026 8.237494 6.283460 2.886815 37 H 1.094343 7.446788 8.696020 6.530690 2.185102 38 H 1.094533 6.066861 7.231835 5.230497 2.183898 39 H 2.169305 6.468366 7.787350 5.485618 1.095224 40 H 2.616307 6.452545 7.490000 5.213277 2.212311 41 H 3.326602 4.193834 5.141898 3.013645 2.831850 42 H 4.202368 4.068647 5.255801 3.003797 2.802073 43 H 5.466726 9.631606 11.043562 9.189449 5.569264 44 H 9.573475 3.323633 2.036522 4.420353 9.006660 45 H 8.682780 2.641764 2.051218 4.011107 8.181243 46 H 6.332491 8.950849 10.317893 8.638791 5.932545 47 H 6.027064 7.957926 9.304728 7.849069 5.747275 48 H 4.416547 6.323593 7.276053 4.975119 3.165141 49 H 5.298803 4.032085 4.637347 2.666537 4.284082 50 H 8.571379 11.367885 12.695512 11.327382 8.704772 11 12 13 14 15 11 C 0.000000 12 C 1.541532 0.000000 13 C 2.379919 1.545978 0.000000 14 C 7.003238 7.699163 6.749912 0.000000 15 C 8.490026 9.137315 8.147168 1.539688 0.000000 16 N 8.111368 6.663666 6.036366 11.019721 11.954997 17 N 6.694075 7.235530 6.105798 1.458509 2.555819 18 N 6.891017 5.353300 5.161832 11.244898 12.399461 19 N 4.558776 3.029527 3.088421 9.691952 11.001421 20 N 5.893598 4.730485 3.651872 7.950022 8.935877 21 N 3.697952 2.521362 1.450724 7.313711 8.575703 22 O 1.406666 2.421859 2.982217 7.243239 8.777149 23 O 2.386834 1.392565 2.485073 8.864746 10.334578 24 O 9.289054 9.885717 8.781337 2.388623 1.346481 25 O 9.026534 9.682784 8.779564 2.436590 1.210063 26 O 2.402951 2.350352 1.431891 5.465284 6.858645 27 S 4.187871 4.704749 4.280082 4.158458 5.287563 28 H 5.463472 6.022542 6.074446 5.847827 6.652378 29 H 5.437944 6.367171 6.343005 4.811133 5.672220 30 H 6.353864 6.956194 6.647088 4.528760 5.075636 31 H 6.268068 4.790745 5.115875 11.754832 13.057121 32 H 4.872902 4.204630 2.837488 5.845643 6.903847 33 H 6.513025 6.912727 5.953765 2.162017 2.789156 34 H 6.836662 7.556728 6.873793 2.158270 2.621697 35 H 4.722715 5.744608 5.295698 2.867031 4.201407 36 H 4.381728 5.023906 4.152322 2.676929 4.148579 37 H 2.965847 4.103519 4.403987 5.541195 6.847407 38 H 2.745439 3.220293 3.602555 6.321899 7.575973 39 H 2.153208 3.233329 2.976267 4.957145 6.476022 40 H 1.100987 2.200302 3.337659 7.559887 9.012747 41 H 2.183954 1.101730 2.158260 8.019885 9.388089 42 H 2.750561 2.177079 1.097161 6.820346 8.250037 43 H 6.977852 7.864964 7.058311 1.099968 2.113373 44 H 8.900034 7.412730 6.890989 12.026791 12.961109 45 H 8.361840 6.994230 6.190994 10.580215 11.418738 46 H 7.256747 7.857489 6.732434 2.048018 2.863566 47 H 7.164905 7.513846 6.257796 2.050453 2.702127 48 H 1.919344 2.390273 3.149264 8.129591 9.662659 49 H 3.242915 1.922555 2.682065 9.365731 10.794904 50 H 10.194751 10.782253 9.678338 3.231283 1.884146 16 17 18 19 20 16 N 0.000000 17 N 10.256630 0.000000 18 N 2.318435 10.485394 0.000000 19 N 4.163084 8.982994 2.407941 0.000000 20 N 3.078422 7.217760 3.720414 3.589402 0.000000 21 N 4.628269 6.622853 4.039701 2.459148 2.259912 22 O 8.810562 6.783723 7.484268 5.096327 6.631435 23 O 6.824181 8.289786 5.135794 2.745574 5.381579 24 O 12.400727 2.769158 12.926154 11.596355 9.426272 25 O 12.420922 3.647441 12.927756 11.579091 9.443320 26 O 6.865156 5.001476 6.309189 4.388234 4.107171 27 S 8.692993 4.518709 8.538519 6.885355 5.849313 28 H 9.927320 6.586758 9.724442 8.189627 7.437973 29 H 10.971741 5.715817 10.679472 8.904406 8.235078 30 H 10.441235 5.489429 10.524649 9.064169 7.717784 31 H 4.373348 11.025615 2.055682 2.063379 5.120835 32 H 5.203189 5.153117 5.515761 4.515863 2.125449 33 H 9.530748 2.711608 9.939544 8.619884 6.530250 34 H 11.012201 3.396680 11.218727 9.688176 8.017694 35 H 10.498900 3.426670 10.208423 8.301317 7.512491 36 H 9.066201 2.487986 8.927850 7.168227 6.021070 37 H 9.743769 5.869806 9.006622 6.942530 7.139768 38 H 8.247048 6.484272 7.544582 5.667277 5.861076 39 H 8.882470 4.675866 8.119736 5.953126 6.151192 40 H 8.732076 7.428504 7.421632 5.125925 6.653322 41 H 6.366645 7.687914 5.116016 3.007702 4.591226 42 H 6.416281 5.997742 5.492839 3.428719 4.116284 43 H 11.763303 2.068529 11.810773 10.095047 8.685188 44 H 1.009723 11.250031 2.503171 4.711398 4.082979 45 H 1.008768 9.822188 3.238844 4.780774 2.813125 46 H 10.955114 1.017563 11.143361 9.608245 7.958269 47 H 9.815227 1.019460 10.255794 8.958532 6.828949 48 H 8.582910 7.586374 7.060209 4.666448 6.688668 49 H 5.982134 8.725910 4.181792 1.832777 4.887870 50 H 13.086101 3.728878 13.714526 12.455921 10.152259 21 22 23 24 25 21 N 0.000000 22 O 4.401707 0.000000 23 O 3.255546 2.635313 0.000000 24 O 9.174173 9.434614 11.004566 0.000000 25 O 9.158034 9.447665 10.946554 2.259357 0.000000 26 O 2.331869 3.189253 3.597165 7.597978 7.429952 27 S 4.806681 5.151862 6.077480 6.402639 5.445829 28 H 6.505171 6.608936 7.345234 7.937415 6.399642 29 H 7.066868 6.288550 7.647166 6.954462 5.488582 30 H 7.037338 7.323672 8.327791 6.394213 4.688715 31 H 4.490360 6.695740 4.105121 13.637269 13.623679 32 H 2.153594 5.574310 5.211104 7.445369 7.461980 33 H 6.205293 7.139565 8.214353 3.827538 3.019602 34 H 7.378576 7.425707 8.866738 3.942926 2.466027 35 H 6.216223 5.105529 6.929704 5.224706 4.593040 36 H 4.900163 4.743404 6.200599 4.934418 4.811327 37 H 5.434250 3.826513 5.260892 7.924721 7.076367 38 H 4.294936 4.051266 4.504953 8.648374 7.768474 39 H 4.267798 2.356487 4.230032 7.230220 7.100835 40 H 4.518184 2.079536 2.879480 9.908363 9.442028 41 H 2.641190 3.354115 2.083890 10.230270 9.814617 42 H 2.100581 2.805485 2.637229 8.744304 9.007068 43 H 7.805446 7.088254 8.977143 2.841115 2.896067 44 H 5.518810 9.571033 7.442692 13.394398 13.425190 45 H 4.747119 9.083745 7.311905 11.824861 11.863922 46 H 7.316855 7.165475 8.815846 2.666010 4.055068 47 H 6.555089 7.338989 8.577856 2.740189 3.733770 48 H 4.446271 0.977080 2.061485 10.281458 10.353816 49 H 2.991683 3.574447 0.994998 11.434830 11.404838 50 H 10.017344 10.379298 11.926489 0.977263 2.316542 26 27 28 29 30 26 O 0.000000 27 S 2.906456 0.000000 28 H 4.897599 2.391573 0.000000 29 H 5.027842 2.436493 1.797799 0.000000 30 H 5.295186 2.394032 1.780624 1.797727 0.000000 31 H 6.429208 8.847346 9.935532 10.765594 10.946712 32 H 2.596830 4.079961 6.040793 6.516416 6.049511 33 H 4.627796 2.882596 4.500900 4.110048 3.197944 34 H 5.453172 3.104974 4.061314 3.122767 2.509464 35 H 3.941178 2.414779 3.951861 2.674573 3.393572 36 H 2.839917 2.373268 4.643291 3.952932 4.109298 37 H 3.353924 2.428408 3.025789 2.556999 3.849902 38 H 2.768872 2.366874 2.852360 3.422397 4.062421 39 H 2.079700 3.131471 4.972604 4.409386 5.274522 40 H 3.260217 4.432998 5.222976 5.258956 6.346367 41 H 2.705943 4.575600 5.552958 6.190126 6.661368 42 H 2.079118 4.966098 6.925691 6.978221 7.358949 43 H 5.778341 4.482397 6.033841 4.722186 4.812179 44 H 7.791293 9.655594 10.819903 11.905814 11.390512 45 H 6.854575 8.489366 9.775733 10.804904 10.134312 46 H 5.722794 5.435133 7.485030 6.482133 6.382530 47 H 5.223407 4.824784 6.903352 6.249494 5.755514 48 H 3.736459 5.953746 7.357458 7.168859 8.164509 49 H 3.976041 6.540433 7.812121 8.274146 8.790266 50 H 8.477353 7.119466 8.481949 7.527355 6.847706 31 32 33 34 35 31 H 0.000000 32 H 6.448236 0.000000 33 H 10.647913 4.544205 0.000000 34 H 11.715180 6.013128 1.764980 0.000000 35 H 10.310468 5.493149 3.093479 2.522958 0.000000 36 H 9.225704 3.932872 2.542572 3.081958 1.790168 37 H 8.749907 5.593290 5.006142 4.675959 2.778083 38 H 7.418397 4.674087 5.220871 5.360384 3.966869 39 H 7.886712 4.483646 4.853939 5.085043 2.830448 40 H 6.658221 5.708123 7.018315 7.133805 5.025750 41 H 4.664346 4.268522 6.970462 7.603553 6.011734 42 H 5.348559 3.289434 6.327501 7.262725 5.555046 43 H 12.151660 6.560508 3.060397 2.505870 2.619727 44 H 4.478661 6.205855 10.537734 12.013428 11.474973 45 H 5.272286 4.883982 9.050556 10.601669 10.293576 46 H 11.627062 5.940417 3.687606 4.169938 4.054829 47 H 10.977637 4.852889 2.664186 3.760359 4.183385 48 H 6.069011 5.917155 7.963399 8.341784 6.063315 49 H 3.127448 5.106105 8.573052 9.375157 7.600310 50 H 14.492050 8.216853 4.449160 4.459518 6.018238 36 37 38 39 40 36 H 0.000000 37 H 3.496500 0.000000 38 H 4.030338 1.789186 0.000000 39 H 2.454067 2.446468 3.080777 0.000000 40 H 5.027634 2.743070 2.564027 2.833607 0.000000 41 H 5.389021 4.109641 2.817217 3.839193 2.430523 42 H 4.314515 4.982442 4.488020 3.080262 3.820200 43 H 2.947068 5.396857 6.460953 4.863659 7.464798 44 H 10.054182 10.630494 9.103320 9.784976 9.484735 45 H 8.811228 9.771078 8.314883 8.902978 9.026131 46 H 3.274084 6.558123 7.302609 5.197168 8.016217 47 H 3.020228 6.470768 6.850474 5.278904 7.946276 48 H 5.598416 4.666817 4.661388 3.277431 2.477279 49 H 6.718939 5.998756 5.025974 4.972527 3.740916 50 H 5.824567 8.705985 9.415278 8.148269 10.784699 41 42 43 44 45 41 H 0.000000 42 H 3.060142 0.000000 43 H 8.251462 7.069305 0.000000 44 H 7.100572 7.238818 12.765411 0.000000 45 H 6.709874 6.575208 11.387514 1.746882 0.000000 46 H 8.405744 6.481765 2.284392 11.934110 10.529051 47 H 7.908967 6.180022 2.918567 10.804964 9.301171 48 H 3.363492 2.881410 8.010552 9.271722 8.951924 49 H 2.311301 2.874631 9.574505 6.542467 6.543429 50 H 11.083325 9.675072 3.644771 14.075502 12.466186 46 47 48 49 50 46 H 0.000000 47 H 1.624764 0.000000 48 H 7.949739 8.085300 0.000000 49 H 9.279291 8.908788 2.993968 0.000000 50 H 3.628723 3.608163 11.233640 12.343554 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039227 1.456313 2.942512 2 6 0 -5.796178 -0.159574 -0.150486 3 6 0 -1.700274 -1.679255 -0.035330 4 6 0 4.266359 -0.425619 0.469213 5 6 0 3.197702 0.633883 0.197809 6 6 0 0.971214 2.226816 1.163872 7 6 0 -3.800345 -1.905154 0.186240 8 6 0 -5.141697 -2.310209 0.381091 9 6 0 -3.608410 -0.571483 -0.175523 10 6 0 0.314725 2.047650 -0.206134 11 6 0 -0.870149 3.009457 -0.441245 12 6 0 -2.096584 2.093550 -0.258776 13 6 0 -1.538314 0.751216 -0.784632 14 6 0 5.051593 -0.709053 -0.829822 15 6 0 6.254123 -1.608226 -0.489162 16 7 0 -5.475671 -3.561838 0.742622 17 7 0 4.150567 -1.179178 -1.875950 18 7 0 -6.124318 -1.402493 0.202595 19 7 0 -4.571089 0.348782 -0.361938 20 7 0 -2.595982 -2.580379 0.272714 21 7 0 -2.237228 -0.423568 -0.298829 22 8 0 -0.792592 3.465473 -1.769681 23 8 0 -3.162114 2.621897 -0.983159 24 8 0 6.648127 -2.331195 -1.554567 25 8 0 6.795307 -1.643537 0.592561 26 8 0 -0.198304 0.707852 -0.281837 27 16 0 2.015639 0.763972 1.600395 28 1 0 2.369060 1.718225 3.764676 29 1 0 3.589110 2.334777 2.597019 30 1 0 3.725714 0.674771 3.273438 31 1 0 -6.625062 0.530421 -0.286209 32 1 0 -0.633562 -1.844296 -0.080305 33 1 0 3.796770 -1.358905 0.806464 34 1 0 4.971712 -0.116644 1.244014 35 1 0 3.622382 1.627299 0.017928 36 1 0 2.590872 0.331296 -0.661087 37 1 0 1.599464 3.122236 1.197212 38 1 0 0.226274 2.269827 1.964632 39 1 0 1.047598 2.208302 -1.004009 40 1 0 -0.879119 3.847612 0.272610 41 1 0 -2.326794 1.971152 0.811658 42 1 0 -1.525159 0.759637 -1.881682 43 1 0 5.489954 0.236269 -1.182147 44 1 0 -6.452443 -3.807874 0.812793 45 1 0 -4.770071 -4.278059 0.824888 46 1 0 4.608064 -1.133298 -2.783709 47 1 0 3.918909 -2.161340 -1.731068 48 1 0 -1.714187 3.629938 -2.049499 49 1 0 -3.917994 1.985799 -0.864642 50 1 0 7.433000 -2.845765 -1.282102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712198 0.0762632 0.0669041 455 basis functions, 872 primitive gaussians, 455 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2732.1043959943 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1688.02402886 A.U. after 10 cycles Convg = 0.4500D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000111766 RMS 0.000019338 Step number 35 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.85D+01 RLast= 5.84D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00113 0.00211 0.00257 0.00304 Eigenvalues --- 0.00316 0.00349 0.00415 0.00494 0.00617 Eigenvalues --- 0.00711 0.00731 0.00966 0.01368 0.01869 Eigenvalues --- 0.02120 0.02137 0.02226 0.02327 0.02379 Eigenvalues --- 0.02516 0.02757 0.03228 0.03489 0.03714 Eigenvalues --- 0.03838 0.03841 0.03951 0.04060 0.04252 Eigenvalues --- 0.04290 0.04358 0.04479 0.04608 0.04766 Eigenvalues --- 0.04880 0.05086 0.05124 0.05227 0.05238 Eigenvalues --- 0.05554 0.05757 0.05951 0.06138 0.06361 Eigenvalues --- 0.06508 0.06688 0.07232 0.07397 0.07723 Eigenvalues --- 0.07779 0.07831 0.09117 0.09309 0.09723 Eigenvalues --- 0.11512 0.11948 0.12727 0.12839 0.13651 Eigenvalues --- 0.13975 0.14961 0.15449 0.15927 0.15989 Eigenvalues --- 0.15999 0.16003 0.16017 0.16029 0.16037 Eigenvalues --- 0.16085 0.16232 0.16391 0.16916 0.17630 Eigenvalues --- 0.17757 0.18061 0.19351 0.20406 0.20904 Eigenvalues --- 0.22322 0.22604 0.23220 0.23735 0.23853 Eigenvalues --- 0.24398 0.24832 0.25001 0.25026 0.25294 Eigenvalues --- 0.25763 0.25913 0.26089 0.26729 0.28048 Eigenvalues --- 0.28161 0.28618 0.28931 0.29289 0.30758 Eigenvalues --- 0.33963 0.34118 0.34330 0.34351 0.34413 Eigenvalues --- 0.34456 0.34614 0.34660 0.34672 0.34719 Eigenvalues --- 0.34845 0.34871 0.34899 0.34989 0.35816 Eigenvalues --- 0.36475 0.37340 0.38809 0.39237 0.39963 Eigenvalues --- 0.41466 0.42826 0.43298 0.44004 0.44028 Eigenvalues --- 0.44119 0.44666 0.47244 0.50009 0.50693 Eigenvalues --- 0.50938 0.51554 0.52034 0.52929 0.53940 Eigenvalues --- 0.55392 0.55753 0.61235 0.63082 0.64680 Eigenvalues --- 0.72354 0.81265 0.85471 0.978711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.496 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99015 0.00985 Cosine: 1.000 > 0.500 Length: 1.002 GDIIS step was calculated using 2 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00086976 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.44757 -0.00004 -0.00000 -0.00006 -0.00007 3.44751 R2 2.06463 0.00001 0.00000 0.00001 0.00001 2.06463 R3 2.06442 0.00000 0.00000 -0.00000 -0.00000 2.06442 R4 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R5 2.51922 -0.00000 0.00000 -0.00002 -0.00002 2.51920 R6 2.53814 -0.00000 -0.00000 0.00002 0.00002 2.53815 R7 2.05413 0.00001 0.00000 0.00000 0.00000 2.05413 R8 2.47057 -0.00001 0.00000 -0.00001 -0.00001 2.47056 R9 2.62835 0.00003 -0.00000 0.00002 0.00002 2.62837 R10 2.04155 0.00001 0.00000 -0.00000 -0.00000 2.04154 R11 2.88963 -0.00001 0.00000 -0.00003 -0.00003 2.88961 R12 2.91803 0.00003 -0.00000 0.00004 0.00004 2.91807 R13 2.07464 -0.00001 -0.00000 -0.00002 -0.00002 2.07461 R14 2.06431 0.00004 0.00000 0.00006 0.00007 2.06437 R15 3.47496 -0.00004 -0.00000 0.00000 0.00000 3.47496 R16 2.06973 0.00001 0.00000 0.00000 0.00000 2.06974 R17 2.06794 0.00000 0.00000 0.00002 0.00002 2.06795 R18 2.89072 0.00001 -0.00000 -0.00004 -0.00004 2.89069 R19 3.49537 -0.00005 -0.00000 -0.00008 -0.00008 3.49529 R20 2.06801 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R21 2.06837 0.00001 0.00000 0.00001 0.00001 2.06838 R22 2.67332 -0.00001 -0.00000 0.00002 0.00002 2.67333 R23 2.63641 0.00001 0.00000 -0.00001 -0.00001 2.63640 R24 2.61432 0.00001 -0.00000 -0.00000 -0.00000 2.61431 R25 2.54154 0.00004 0.00000 -0.00013 -0.00013 2.54141 R26 2.55033 -0.00001 -0.00000 0.00004 0.00004 2.55036 R27 2.54123 0.00001 -0.00000 0.00004 0.00004 2.54128 R28 2.61659 -0.00000 -0.00000 -0.00001 -0.00001 2.61658 R29 2.91794 0.00003 0.00000 0.00006 0.00006 2.91800 R30 2.71489 -0.00008 -0.00000 -0.00015 -0.00015 2.71474 R31 2.06967 0.00002 0.00000 0.00001 0.00001 2.06968 R32 2.91307 0.00005 0.00000 0.00001 0.00001 2.91308 R33 2.65821 -0.00005 -0.00000 -0.00005 -0.00005 2.65817 R34 2.08056 -0.00001 0.00000 -0.00001 -0.00001 2.08056 R35 2.92148 -0.00003 0.00000 -0.00007 -0.00006 2.92141 R36 2.63157 -0.00002 -0.00000 -0.00001 -0.00001 2.63156 R37 2.08197 -0.00001 -0.00000 -0.00001 -0.00001 2.08196 R38 2.74147 0.00005 -0.00000 0.00006 0.00005 2.74153 R39 2.70588 -0.00002 -0.00000 -0.00004 -0.00004 2.70584 R40 2.07333 -0.00000 0.00000 0.00001 0.00001 2.07334 R41 2.90959 -0.00006 -0.00000 -0.00012 -0.00012 2.90947 R42 2.75618 -0.00001 0.00001 -0.00002 -0.00001 2.75617 R43 2.07864 -0.00005 -0.00000 -0.00009 -0.00010 2.07854 R44 2.54448 0.00010 0.00000 0.00004 0.00004 2.54452 R45 2.28669 -0.00001 0.00000 -0.00002 -0.00002 2.28667 R46 1.90810 0.00002 0.00000 -0.00004 -0.00004 1.90806 R47 1.90629 0.00002 0.00000 -0.00004 -0.00004 1.90625 R48 1.92292 -0.00000 0.00000 -0.00001 -0.00001 1.92291 R49 1.92650 -0.00001 0.00000 -0.00000 -0.00000 1.92650 R50 1.84641 -0.00002 0.00000 -0.00003 -0.00002 1.84639 R51 1.88027 -0.00001 -0.00000 0.00005 0.00005 1.88033 R52 1.84676 -0.00000 0.00000 -0.00004 -0.00004 1.84672 A1 1.87593 -0.00001 -0.00000 -0.00000 -0.00000 1.87592 A2 1.93362 0.00002 0.00000 -0.00000 -0.00000 1.93362 A3 1.87985 0.00001 0.00000 0.00007 0.00007 1.87992 A4 1.93261 -0.00001 -0.00000 -0.00002 -0.00002 1.93259 A5 1.90631 -0.00001 -0.00000 -0.00002 -0.00002 1.90629 A6 1.93376 -0.00001 0.00000 -0.00002 -0.00002 1.93375 A7 2.23838 0.00001 -0.00000 0.00002 0.00002 2.23840 A8 2.02328 -0.00001 -0.00000 -0.00000 -0.00000 2.02327 A9 2.02152 -0.00001 0.00000 -0.00002 -0.00001 2.02151 A10 1.98495 -0.00000 -0.00000 -0.00002 -0.00002 1.98493 A11 2.19074 0.00001 -0.00000 0.00003 0.00003 2.19078 A12 2.10740 -0.00000 0.00000 -0.00001 -0.00001 2.10739 A13 1.91055 0.00001 0.00000 0.00000 0.00000 1.91055 A14 1.92262 0.00000 0.00001 0.00006 0.00007 1.92269 A15 1.96186 -0.00002 -0.00001 -0.00014 -0.00015 1.96171 A16 1.89642 -0.00001 -0.00000 -0.00006 -0.00006 1.89636 A17 1.89679 0.00000 0.00000 0.00002 0.00003 1.89682 A18 1.87418 0.00001 -0.00000 0.00012 0.00011 1.87429 A19 1.94216 0.00001 -0.00000 0.00007 0.00007 1.94223 A20 1.96776 -0.00000 0.00000 0.00004 0.00004 1.96780 A21 1.91268 0.00001 -0.00000 -0.00004 -0.00004 1.91265 A22 1.88636 0.00000 0.00000 -0.00004 -0.00004 1.88632 A23 1.83564 -0.00001 -0.00000 -0.00004 -0.00004 1.83559 A24 1.91443 -0.00001 -0.00000 0.00000 0.00000 1.91443 A25 1.94020 -0.00000 -0.00000 0.00006 0.00006 1.94026 A26 1.94926 -0.00002 0.00000 -0.00014 -0.00014 1.94912 A27 1.94737 0.00001 -0.00000 -0.00003 -0.00003 1.94734 A28 1.89205 0.00002 0.00000 0.00004 0.00004 1.89209 A29 1.81597 -0.00000 0.00000 0.00005 0.00005 1.81602 A30 1.91376 0.00000 -0.00000 0.00003 0.00003 1.91379 A31 2.02626 0.00000 -0.00000 0.00001 0.00001 2.02627 A32 2.31459 -0.00001 0.00000 -0.00001 -0.00001 2.31458 A33 1.94230 0.00000 0.00000 -0.00000 -0.00000 1.94230 A34 2.13998 -0.00000 -0.00000 -0.00000 -0.00000 2.13998 A35 2.07096 0.00000 0.00000 -0.00001 -0.00000 2.07095 A36 2.07224 0.00000 -0.00000 0.00001 0.00001 2.07224 A37 2.20389 -0.00001 -0.00000 -0.00001 -0.00001 2.20388 A38 1.83532 -0.00001 -0.00000 0.00000 0.00000 1.83532 A39 2.24396 0.00001 0.00000 0.00001 0.00001 2.24397 A40 1.97439 -0.00002 0.00000 -0.00015 -0.00014 1.97425 A41 1.88565 0.00001 -0.00000 0.00009 0.00009 1.88574 A42 1.92633 0.00000 0.00000 -0.00003 -0.00003 1.92631 A43 1.87428 0.00000 0.00000 0.00008 0.00008 1.87436 A44 1.88723 -0.00000 -0.00000 -0.00002 -0.00002 1.88721 A45 1.91491 0.00000 0.00000 0.00003 0.00003 1.91494 A46 1.79506 -0.00003 0.00000 -0.00005 -0.00005 1.79500 A47 1.87907 -0.00000 0.00000 0.00003 0.00003 1.87911 A48 1.96245 0.00001 -0.00000 0.00002 0.00002 1.96247 A49 1.92652 0.00002 0.00000 -0.00000 -0.00000 1.92652 A50 1.94882 0.00001 -0.00000 -0.00003 -0.00003 1.94880 A51 1.94548 -0.00001 -0.00000 0.00002 0.00002 1.94550 A52 1.76026 0.00000 0.00000 0.00010 0.00010 1.76036 A53 1.89838 0.00003 0.00000 0.00000 0.00000 1.89838 A54 1.92544 -0.00000 0.00000 -0.00004 -0.00004 1.92540 A55 2.01396 -0.00002 -0.00000 -0.00012 -0.00012 2.01384 A56 1.88544 -0.00000 -0.00000 0.00003 0.00003 1.88547 A57 1.96890 0.00000 -0.00000 0.00003 0.00003 1.96893 A58 1.99901 -0.00002 0.00000 -0.00005 -0.00005 1.99896 A59 1.81811 -0.00001 -0.00000 0.00006 0.00005 1.81816 A60 1.91535 0.00001 0.00000 -0.00001 -0.00001 1.91533 A61 1.88467 0.00001 0.00000 0.00001 0.00001 1.88468 A62 1.92498 0.00000 -0.00000 -0.00001 -0.00001 1.92497 A63 1.91784 0.00000 0.00000 0.00002 0.00002 1.91786 A64 1.89466 -0.00002 0.00000 -0.00012 -0.00012 1.89454 A65 1.92668 0.00002 -0.00000 -0.00009 -0.00009 1.92658 A66 1.89059 -0.00000 0.00001 0.00017 0.00018 1.89077 A67 2.04086 -0.00004 -0.00002 -0.00042 -0.00044 2.04042 A68 1.83538 0.00002 0.00002 0.00030 0.00032 1.83570 A69 1.86865 0.00002 -0.00000 0.00022 0.00022 1.86887 A70 1.94662 0.00005 -0.00001 0.00008 0.00007 1.94669 A71 2.17017 -0.00011 0.00000 -0.00017 -0.00016 2.17001 A72 2.16614 0.00007 0.00000 0.00011 0.00011 2.16625 A73 2.07792 0.00000 -0.00001 0.00041 0.00038 2.07830 A74 2.10479 0.00000 -0.00001 0.00042 0.00039 2.10518 A75 2.09205 0.00000 -0.00001 0.00046 0.00044 2.09249 A76 1.92578 0.00001 -0.00000 0.00008 0.00007 1.92586 A77 1.92728 0.00001 0.00000 0.00013 0.00013 1.92741 A78 1.84667 0.00001 0.00001 0.00021 0.00021 1.84688 A79 2.07476 -0.00000 0.00000 -0.00001 -0.00001 2.07475 A80 1.95209 -0.00001 0.00000 -0.00001 -0.00001 1.95209 A81 1.81862 0.00000 -0.00000 0.00001 0.00001 1.81864 A82 1.84314 0.00001 0.00000 0.00001 0.00001 1.84315 A83 2.22501 -0.00000 -0.00000 0.00005 0.00005 2.22506 A84 2.20609 -0.00000 0.00000 -0.00008 -0.00008 2.20602 A85 1.84733 -0.00002 -0.00000 -0.00005 -0.00005 1.84727 A86 1.85122 -0.00003 0.00000 -0.00013 -0.00013 1.85108 A87 1.87248 -0.00001 0.00000 0.00000 0.00001 1.87248 A88 1.90122 0.00004 -0.00000 0.00003 0.00003 1.90125 A89 1.80010 0.00001 0.00000 0.00003 0.00003 1.80014 A90 1.76226 -0.00000 -0.00000 0.00001 0.00001 1.76226 A91 1.81204 -0.00000 0.00000 -0.00005 -0.00005 1.81199 D1 2.98142 -0.00000 -0.00001 0.00002 0.00001 2.98143 D2 1.11102 0.00000 -0.00001 0.00006 0.00006 1.11107 D3 0.86783 0.00000 -0.00001 0.00005 0.00004 0.86787 D4 -1.00257 0.00000 -0.00001 0.00009 0.00008 -1.00249 D5 -1.24967 -0.00001 -0.00001 0.00003 0.00002 -1.24964 D6 -3.12007 -0.00000 -0.00001 0.00007 0.00006 -3.12000 D7 -0.00346 -0.00000 0.00000 -0.00003 -0.00002 -0.00349 D8 3.13630 0.00000 0.00000 -0.00020 -0.00019 3.13611 D9 0.00071 0.00000 0.00000 -0.00017 -0.00017 0.00053 D10 -3.13906 -0.00000 -0.00000 -0.00000 -0.00000 -3.13907 D11 0.02147 -0.00000 -0.00000 0.00000 0.00000 0.02148 D12 -3.13428 -0.00000 0.00000 0.00000 0.00000 -3.13428 D13 -0.02966 -0.00000 0.00000 0.00007 0.00008 -0.02958 D14 -3.03416 0.00001 -0.00002 0.00026 0.00024 -3.03392 D15 3.12535 0.00000 -0.00000 0.00008 0.00008 3.12542 D16 0.12084 0.00001 -0.00002 0.00026 0.00024 0.12109 D17 2.93902 -0.00001 -0.00002 -0.00070 -0.00072 2.93830 D18 -1.22136 0.00000 -0.00002 -0.00067 -0.00069 -1.22205 D19 0.91625 -0.00000 -0.00002 -0.00067 -0.00069 0.91556 D20 0.85477 -0.00001 -0.00003 -0.00067 -0.00069 0.85408 D21 2.97758 0.00000 -0.00002 -0.00064 -0.00066 2.97692 D22 -1.16800 0.00000 -0.00002 -0.00064 -0.00066 -1.16866 D23 -1.23454 -0.00001 -0.00002 -0.00076 -0.00078 -1.23532 D24 0.88827 -0.00000 -0.00002 -0.00074 -0.00075 0.88752 D25 3.02588 -0.00001 -0.00002 -0.00073 -0.00075 3.02513 D26 2.99087 0.00002 0.00004 0.00128 0.00132 2.99219 D27 -1.03416 -0.00003 0.00001 0.00058 0.00059 -1.03357 D28 1.00665 0.00000 0.00001 0.00090 0.00091 1.00756 D29 -1.19200 0.00002 0.00005 0.00132 0.00137 -1.19063 D30 1.06616 -0.00003 0.00002 0.00062 0.00064 1.06680 D31 3.10697 0.00000 0.00002 0.00094 0.00096 3.10793 D32 0.84220 0.00003 0.00004 0.00144 0.00149 0.84369 D33 3.10036 -0.00002 0.00002 0.00074 0.00076 3.10111 D34 -1.14202 0.00002 0.00002 0.00106 0.00108 -1.14094 D35 1.18411 0.00000 -0.00000 -0.00042 -0.00042 1.18369 D36 3.01654 -0.00000 -0.00000 -0.00041 -0.00041 3.01613 D37 -0.98542 -0.00000 -0.00000 -0.00049 -0.00049 -0.98591 D38 0.84701 -0.00001 -0.00000 -0.00048 -0.00049 0.84652 D39 -3.02944 0.00000 -0.00000 -0.00045 -0.00045 -3.02989 D40 -1.19701 0.00000 -0.00000 -0.00044 -0.00045 -1.19746 D41 2.84449 0.00000 0.00000 0.00044 0.00044 2.84493 D42 0.77209 0.00000 0.00000 0.00036 0.00037 0.77245 D43 -1.32162 -0.00001 0.00000 0.00029 0.00029 -1.32133 D44 -1.32299 0.00001 0.00001 0.00044 0.00044 -1.32255 D45 2.88779 0.00001 0.00000 0.00036 0.00037 2.88816 D46 0.79408 -0.00000 0.00000 0.00029 0.00029 0.79438 D47 0.82587 0.00000 0.00000 0.00036 0.00036 0.82623 D48 -1.24653 0.00000 0.00000 0.00028 0.00029 -1.24625 D49 2.94295 -0.00001 0.00000 0.00021 0.00021 2.94316 D50 2.84446 -0.00000 0.00001 0.00009 0.00010 2.84456 D51 0.98348 -0.00001 0.00001 0.00007 0.00008 0.98356 D52 0.69556 0.00001 0.00001 0.00020 0.00021 0.69577 D53 -1.16542 0.00000 0.00001 0.00018 0.00019 -1.16523 D54 -1.34044 0.00000 0.00001 0.00012 0.00013 -1.34031 D55 3.08176 -0.00001 0.00001 0.00010 0.00011 3.08187 D56 -3.13151 0.00000 0.00002 -0.00089 -0.00087 -3.13238 D57 0.00490 -0.00000 0.00000 -0.00025 -0.00024 0.00465 D58 0.02002 -0.00000 0.00002 -0.00111 -0.00109 0.01894 D59 -3.12676 -0.00000 0.00001 -0.00046 -0.00046 -3.12721 D60 -0.00830 0.00000 0.00000 0.00004 0.00004 -0.00826 D61 3.13710 -0.00000 0.00000 -0.00004 -0.00004 3.13706 D62 3.12544 0.00000 -0.00000 0.00021 0.00021 3.12565 D63 -0.01234 -0.00000 0.00000 0.00013 0.00013 -0.01221 D64 3.12691 0.00000 -0.00000 0.00013 0.00012 3.12703 D65 -0.00511 0.00000 -0.00000 -0.00008 -0.00008 -0.00519 D66 -3.07781 -0.00002 0.00008 -0.00464 -0.00456 -3.08237 D67 -0.07550 0.00001 -0.00011 0.00596 0.00584 -0.06966 D68 0.06897 -0.00002 0.00010 -0.00528 -0.00519 0.06378 D69 3.07128 0.00001 -0.00010 0.00531 0.00521 3.07649 D70 0.00028 -0.00000 -0.00000 0.00024 0.00024 0.00052 D71 3.13689 -0.00000 -0.00002 0.00086 0.00084 3.13774 D72 0.00548 -0.00000 -0.00000 0.00016 0.00016 0.00563 D73 -3.14082 0.00000 -0.00001 0.00026 0.00025 -3.14056 D74 0.02370 0.00000 -0.00000 -0.00012 -0.00012 0.02359 D75 3.03016 -0.00001 0.00002 -0.00029 -0.00027 3.02989 D76 -3.11396 -0.00000 0.00000 -0.00020 -0.00020 -3.11416 D77 -0.10751 -0.00001 0.00002 -0.00037 -0.00035 -0.10786 D78 -1.81602 -0.00001 -0.00002 -0.00023 -0.00025 -1.81627 D79 2.43238 -0.00002 -0.00002 -0.00021 -0.00024 2.43214 D80 0.28274 -0.00001 -0.00002 -0.00028 -0.00030 0.28244 D81 0.26295 -0.00000 -0.00002 -0.00014 -0.00017 0.26278 D82 -1.77183 -0.00001 -0.00003 -0.00013 -0.00016 -1.77199 D83 2.36172 -0.00000 -0.00002 -0.00019 -0.00022 2.36150 D84 2.32817 0.00000 -0.00002 -0.00008 -0.00010 2.32807 D85 0.29339 -0.00001 -0.00002 -0.00007 -0.00009 0.29330 D86 -1.85625 -0.00000 -0.00002 -0.00013 -0.00016 -1.85640 D87 2.31930 -0.00002 0.00003 -0.00011 -0.00008 2.31922 D88 0.18423 -0.00000 0.00003 -0.00003 -0.00001 0.18423 D89 -1.86301 -0.00000 0.00003 -0.00007 -0.00004 -1.86304 D90 -0.56632 0.00000 0.00001 0.00024 0.00025 -0.56607 D91 -2.69136 0.00002 0.00001 0.00032 0.00034 -2.69102 D92 1.42368 0.00000 0.00001 0.00032 0.00033 1.42401 D93 1.43433 -0.00001 0.00001 0.00025 0.00027 1.43459 D94 -0.69071 0.00001 0.00001 0.00034 0.00035 -0.69036 D95 -2.85886 -0.00001 0.00001 0.00033 0.00034 -2.85852 D96 -2.67445 0.00001 0.00001 0.00026 0.00027 -2.67418 D97 1.48369 0.00002 0.00001 0.00034 0.00036 1.48405 D98 -0.68445 0.00000 0.00001 0.00033 0.00034 -0.68411 D99 2.60834 -0.00001 -0.00000 -0.00045 -0.00045 2.60789 D100 0.66147 0.00001 -0.00001 -0.00040 -0.00041 0.66106 D101 -1.51485 -0.00001 -0.00001 -0.00038 -0.00039 -1.51524 D102 2.75020 -0.00001 0.00000 -0.00023 -0.00022 2.74998 D103 0.69545 -0.00001 0.00000 -0.00024 -0.00024 0.69521 D104 -1.35707 -0.00001 0.00000 -0.00029 -0.00029 -1.35735 D105 -1.49131 0.00002 0.00001 -0.00021 -0.00021 -1.49152 D106 2.73712 0.00002 0.00001 -0.00023 -0.00023 2.73690 D107 0.68461 0.00001 0.00001 -0.00028 -0.00027 0.68434 D108 0.73020 -0.00000 0.00000 -0.00024 -0.00024 0.72996 D109 -1.32455 -0.00000 0.00000 -0.00026 -0.00026 -1.32481 D110 2.90612 -0.00001 0.00000 -0.00031 -0.00030 2.90582 D111 3.10675 -0.00000 0.00000 0.00032 0.00032 3.10707 D112 1.14456 -0.00001 0.00000 0.00026 0.00026 1.14482 D113 -1.03426 0.00002 0.00000 0.00029 0.00029 -1.03397 D114 -2.56754 -0.00000 0.00001 0.00033 0.00033 -2.56720 D115 0.73832 0.00001 -0.00002 0.00054 0.00052 0.73884 D116 -0.55105 -0.00001 0.00000 0.00037 0.00038 -0.55067 D117 2.75481 -0.00000 -0.00002 0.00059 0.00057 2.75538 D118 1.54483 -0.00000 0.00001 0.00040 0.00040 1.54523 D119 -1.43250 0.00001 -0.00002 0.00061 0.00059 -1.43191 D120 -0.55776 -0.00000 -0.00002 0.00018 0.00016 -0.55759 D121 -2.68979 0.00002 -0.00002 0.00021 0.00019 -2.68960 D122 1.49303 0.00001 -0.00002 0.00021 0.00019 1.49322 D123 2.69722 -0.00003 0.00018 0.00091 0.00110 2.69831 D124 -0.46750 0.00002 0.00021 0.00188 0.00209 -0.46540 D125 0.50428 -0.00001 0.00020 0.00147 0.00167 0.50595 D126 -2.66043 0.00004 0.00023 0.00244 0.00267 -2.65777 D127 -1.56568 -0.00003 0.00020 0.00121 0.00141 -1.56427 D128 1.55280 0.00002 0.00023 0.00218 0.00241 1.55520 D129 2.88325 0.00000 0.00000 -0.00009 -0.00009 2.88317 D130 -1.36457 0.00003 0.00001 0.00029 0.00030 -1.36428 D131 -1.22305 -0.00004 -0.00001 -0.00067 -0.00068 -1.22374 D132 0.81230 -0.00002 -0.00001 -0.00029 -0.00030 0.81201 D133 0.82889 -0.00002 -0.00001 -0.00037 -0.00038 0.82851 D134 2.86425 0.00001 0.00000 0.00001 0.00001 2.86425 D135 3.09905 0.00005 0.00004 0.00084 0.00088 3.09994 D136 -0.01948 -0.00000 0.00001 -0.00012 -0.00011 -0.01959 Item Value Threshold Converged? Maximum Force 0.000112 0.002500 YES RMS Force 0.000019 0.001667 YES Maximum Displacement 0.004329 0.010000 YES RMS Displacement 0.000870 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,27) 1.8244 -DE/DX = 0.0 ! ! R2 R(1,28) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,29) 1.0924 -DE/DX = 0.0 ! ! R4 R(1,30) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,18) 1.3331 -DE/DX = 0.0 ! ! R6 R(2,19) 1.3431 -DE/DX = 0.0 ! ! R7 R(2,31) 1.087 -DE/DX = 0.0 ! ! R8 R(3,20) 1.3074 -DE/DX = 0.0 ! ! R9 R(3,21) 1.3909 -DE/DX = 0.0 ! ! R10 R(3,32) 1.0803 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5291 -DE/DX = 0.0 ! ! R12 R(4,14) 1.5442 -DE/DX = 0.0 ! ! R13 R(4,33) 1.0978 -DE/DX = 0.0 ! ! R14 R(4,34) 1.0924 -DE/DX = 0.0 ! ! R15 R(5,27) 1.8389 -DE/DX = 0.0 ! ! R16 R(5,35) 1.0953 -DE/DX = 0.0 ! ! R17 R(5,36) 1.0943 -DE/DX = 0.0 ! ! R18 R(6,10) 1.5297 -DE/DX = 0.0 ! ! R19 R(6,27) 1.8497 -DE/DX = -0.0001 ! ! R20 R(6,37) 1.0943 -DE/DX = 0.0 ! ! R21 R(6,38) 1.0945 -DE/DX = 0.0 ! ! R22 R(7,8) 1.4147 -DE/DX = 0.0 ! ! R23 R(7,9) 1.3951 -DE/DX = 0.0 ! ! R24 R(7,20) 1.3834 -DE/DX = 0.0 ! ! R25 R(8,16) 1.3449 -DE/DX = 0.0 ! ! R26 R(8,18) 1.3496 -DE/DX = 0.0 ! ! R27 R(9,19) 1.3448 -DE/DX = 0.0 ! ! R28 R(9,21) 1.3846 -DE/DX = 0.0 ! ! R29 R(10,11) 1.5441 -DE/DX = 0.0 ! ! R30 R(10,26) 1.4367 -DE/DX = -0.0001 ! ! R31 R(10,39) 1.0952 -DE/DX = 0.0 ! ! R32 R(11,12) 1.5415 -DE/DX = 0.0 ! ! R33 R(11,22) 1.4067 -DE/DX = -0.0001 ! ! R34 R(11,40) 1.101 -DE/DX = 0.0 ! ! R35 R(12,13) 1.546 -DE/DX = 0.0 ! ! R36 R(12,23) 1.3926 -DE/DX = 0.0 ! ! R37 R(12,41) 1.1017 -DE/DX = 0.0 ! ! R38 R(13,21) 1.4507 -DE/DX = 0.0 ! ! R39 R(13,26) 1.4319 -DE/DX = 0.0 ! ! R40 R(13,42) 1.0972 -DE/DX = 0.0 ! ! R41 R(14,15) 1.5397 -DE/DX = -0.0001 ! ! R42 R(14,17) 1.4585 -DE/DX = 0.0 ! ! R43 R(14,43) 1.1 -DE/DX = -0.0001 ! ! R44 R(15,24) 1.3465 -DE/DX = 0.0001 ! ! R45 R(15,25) 1.2101 -DE/DX = 0.0 ! ! R46 R(16,44) 1.0097 -DE/DX = 0.0 ! ! R47 R(16,45) 1.0088 -DE/DX = 0.0 ! ! R48 R(17,46) 1.0176 -DE/DX = 0.0 ! ! R49 R(17,47) 1.0195 -DE/DX = 0.0 ! ! R50 R(22,48) 0.9771 -DE/DX = 0.0 ! ! R51 R(23,49) 0.995 -DE/DX = 0.0 ! ! R52 R(24,50) 0.9773 -DE/DX = 0.0 ! ! A1 A(27,1,28) 107.4826 -DE/DX = 0.0 ! ! A2 A(27,1,29) 110.7883 -DE/DX = 0.0 ! ! A3 A(27,1,30) 107.7076 -DE/DX = 0.0 ! ! A4 A(28,1,29) 110.7305 -DE/DX = 0.0 ! ! A5 A(28,1,30) 109.2237 -DE/DX = 0.0 ! ! A6 A(29,1,30) 110.7965 -DE/DX = 0.0 ! ! A7 A(18,2,19) 128.2498 -DE/DX = 0.0 ! ! A8 A(18,2,31) 115.9253 -DE/DX = 0.0 ! ! A9 A(19,2,31) 115.8248 -DE/DX = 0.0 ! ! A10 A(20,3,21) 113.7294 -DE/DX = 0.0 ! ! A11 A(20,3,32) 125.5204 -DE/DX = 0.0 ! ! A12 A(21,3,32) 120.7452 -DE/DX = 0.0 ! ! A13 A(5,4,14) 109.4663 -DE/DX = 0.0 ! ! A14 A(5,4,33) 110.1582 -DE/DX = 0.0 ! ! A15 A(5,4,34) 112.4062 -DE/DX = 0.0 ! ! A16 A(14,4,33) 108.6569 -DE/DX = 0.0 ! ! A17 A(14,4,34) 108.678 -DE/DX = 0.0 ! ! A18 A(33,4,34) 107.3827 -DE/DX = 0.0 ! ! A19 A(4,5,27) 111.2774 -DE/DX = 0.0 ! ! A20 A(4,5,35) 112.7445 -DE/DX = 0.0 ! ! A21 A(4,5,36) 109.5887 -DE/DX = 0.0 ! ! A22 A(27,5,35) 108.0806 -DE/DX = 0.0 ! ! A23 A(27,5,36) 105.1742 -DE/DX = 0.0 ! ! A24 A(35,5,36) 109.6889 -DE/DX = 0.0 ! ! A25 A(10,6,27) 111.1653 -DE/DX = 0.0 ! ! A26 A(10,6,37) 111.6845 -DE/DX = 0.0 ! ! A27 A(10,6,38) 111.5761 -DE/DX = 0.0 ! ! A28 A(27,6,37) 108.4065 -DE/DX = 0.0 ! ! A29 A(27,6,38) 104.0474 -DE/DX = 0.0 ! ! A30 A(37,6,38) 109.6506 -DE/DX = 0.0 ! ! A31 A(8,7,9) 116.0959 -DE/DX = 0.0 ! ! A32 A(8,7,20) 132.6164 -DE/DX = 0.0 ! ! A33 A(9,7,20) 111.2856 -DE/DX = 0.0 ! ! A34 A(7,8,16) 122.6118 -DE/DX = 0.0 ! ! A35 A(7,8,18) 118.6572 -DE/DX = 0.0 ! ! A36 A(16,8,18) 118.7304 -DE/DX = 0.0 ! ! A37 A(7,9,19) 126.2738 -DE/DX = 0.0 ! ! A38 A(7,9,21) 105.1561 -DE/DX = 0.0 ! ! A39 A(19,9,21) 128.5697 -DE/DX = 0.0 ! ! A40 A(6,10,11) 113.1244 -DE/DX = 0.0 ! ! A41 A(6,10,26) 108.0396 -DE/DX = 0.0 ! ! A42 A(6,10,39) 110.3708 -DE/DX = 0.0 ! ! A43 A(11,10,26) 107.3885 -DE/DX = 0.0 ! ! A44 A(11,10,39) 108.1306 -DE/DX = 0.0 ! ! A45 A(26,10,39) 109.7161 -DE/DX = 0.0 ! ! A46 A(10,11,12) 102.8492 -DE/DX = 0.0 ! ! A47 A(10,11,22) 107.6629 -DE/DX = 0.0 ! ! A48 A(10,11,40) 112.4401 -DE/DX = 0.0 ! ! A49 A(12,11,22) 110.3812 -DE/DX = 0.0 ! ! A50 A(12,11,40) 111.6593 -DE/DX = 0.0 ! ! A51 A(22,11,40) 111.4676 -DE/DX = 0.0 ! ! A52 A(11,12,13) 100.8553 -DE/DX = 0.0 ! ! A53 A(11,12,23) 108.7692 -DE/DX = 0.0 ! ! A54 A(11,12,41) 110.3196 -DE/DX = 0.0 ! ! A55 A(13,12,23) 115.3913 -DE/DX = 0.0 ! ! A56 A(13,12,41) 108.0276 -DE/DX = 0.0 ! ! A57 A(23,12,41) 112.8097 -DE/DX = 0.0 ! ! A58 A(12,13,21) 114.5348 -DE/DX = 0.0 ! ! A59 A(12,13,26) 104.1698 -DE/DX = 0.0 ! ! A60 A(12,13,42) 109.7414 -DE/DX = 0.0 ! ! A61 A(21,13,26) 107.9836 -DE/DX = 0.0 ! ! A62 A(21,13,42) 110.2934 -DE/DX = 0.0 ! ! A63 A(26,13,42) 109.884 -DE/DX = 0.0 ! ! A64 A(4,14,15) 108.5558 -DE/DX = 0.0 ! ! A65 A(4,14,17) 110.3905 -DE/DX = 0.0 ! ! A66 A(4,14,43) 108.3227 -DE/DX = 0.0 ! ! A67 A(15,14,17) 116.9329 -DE/DX = 0.0 ! ! A68 A(15,14,43) 105.1595 -DE/DX = 0.0 ! ! A69 A(17,14,43) 107.0658 -DE/DX = 0.0 ! ! A70 A(14,15,24) 111.5333 -DE/DX = 0.0 ! ! A71 A(14,15,25) 124.3418 -DE/DX = -0.0001 ! ! A72 A(24,15,25) 124.1107 -DE/DX = 0.0001 ! ! A73 A(8,16,44) 119.056 -DE/DX = 0.0 ! ! A74 A(8,16,45) 120.5955 -DE/DX = 0.0 ! ! A75 A(44,16,45) 119.8659 -DE/DX = 0.0 ! ! A76 A(14,17,46) 110.3392 -DE/DX = 0.0 ! ! A77 A(14,17,47) 110.4253 -DE/DX = 0.0 ! ! A78 A(46,17,47) 105.8062 -DE/DX = 0.0 ! ! A79 A(2,18,8) 118.875 -DE/DX = 0.0 ! ! A80 A(2,19,9) 111.8468 -DE/DX = 0.0 ! ! A81 A(3,20,7) 104.1994 -DE/DX = 0.0 ! ! A82 A(3,21,9) 105.6042 -DE/DX = 0.0 ! ! A83 A(3,21,13) 127.4839 -DE/DX = 0.0 ! ! A84 A(9,21,13) 126.3997 -DE/DX = 0.0 ! ! A85 A(11,22,48) 105.8439 -DE/DX = 0.0 ! ! A86 A(12,23,49) 106.067 -DE/DX = 0.0 ! ! A87 A(15,24,50) 107.285 -DE/DX = 0.0 ! ! A88 A(10,26,13) 108.9319 -DE/DX = 0.0 ! ! A89 A(1,27,5) 103.1384 -DE/DX = 0.0 ! ! A90 A(1,27,6) 100.9698 -DE/DX = 0.0 ! ! A91 A(5,27,6) 103.8224 -DE/DX = 0.0 ! ! D1 D(28,1,27,5) 170.8228 -DE/DX = 0.0 ! ! D2 D(28,1,27,6) 63.6566 -DE/DX = 0.0 ! ! D3 D(29,1,27,5) 49.7232 -DE/DX = 0.0 ! ! D4 D(29,1,27,6) -57.443 -DE/DX = 0.0 ! ! D5 D(30,1,27,5) -71.6006 -DE/DX = 0.0 ! ! D6 D(30,1,27,6) -178.7667 -DE/DX = 0.0 ! ! D7 D(19,2,18,8) -0.1985 -DE/DX = 0.0 ! ! D8 D(31,2,18,8) 179.697 -DE/DX = 0.0 ! ! D9 D(18,2,19,9) 0.0404 -DE/DX = 0.0 ! ! D10 D(31,2,19,9) -179.8551 -DE/DX = 0.0 ! ! D11 D(21,3,20,7) 1.2303 -DE/DX = 0.0 ! ! D12 D(32,3,20,7) -179.5811 -DE/DX = 0.0 ! ! D13 D(20,3,21,9) -1.6992 -DE/DX = 0.0 ! ! D14 D(20,3,21,13) -173.8445 -DE/DX = 0.0 ! ! D15 D(32,3,21,9) 179.0691 -DE/DX = 0.0 ! ! D16 D(32,3,21,13) 6.9239 -DE/DX = 0.0 ! ! D17 D(14,4,5,27) 168.3937 -DE/DX = 0.0 ! ! D18 D(14,4,5,35) -69.9786 -DE/DX = 0.0 ! ! D19 D(14,4,5,36) 52.4975 -DE/DX = 0.0 ! ! D20 D(33,4,5,27) 48.9749 -DE/DX = 0.0 ! ! D21 D(33,4,5,35) 170.6026 -DE/DX = 0.0 ! ! D22 D(33,4,5,36) -66.9214 -DE/DX = 0.0 ! ! D23 D(34,4,5,27) -70.7337 -DE/DX = 0.0 ! ! D24 D(34,4,5,35) 50.894 -DE/DX = 0.0 ! ! D25 D(34,4,5,36) 173.3701 -DE/DX = 0.0 ! ! D26 D(5,4,14,15) 171.3641 -DE/DX = 0.0 ! ! D27 D(5,4,14,17) -59.2531 -DE/DX = 0.0 ! ! D28 D(5,4,14,43) 57.677 -DE/DX = 0.0 ! ! D29 D(33,4,14,15) -68.2966 -DE/DX = 0.0 ! ! D30 D(33,4,14,17) 61.0863 -DE/DX = 0.0 ! ! D31 D(33,4,14,43) 178.0164 -DE/DX = 0.0 ! ! D32 D(34,4,14,15) 48.2544 -DE/DX = 0.0 ! ! D33 D(34,4,14,17) 177.6373 -DE/DX = 0.0 ! ! D34 D(34,4,14,43) -65.4327 -DE/DX = 0.0 ! ! D35 D(4,5,27,1) 67.8443 -DE/DX = 0.0 ! ! D36 D(4,5,27,6) 172.835 -DE/DX = 0.0 ! ! D37 D(35,5,27,1) -56.4606 -DE/DX = 0.0 ! ! D38 D(35,5,27,6) 48.5301 -DE/DX = 0.0 ! ! D39 D(36,5,27,1) -173.5744 -DE/DX = 0.0 ! ! D40 D(36,5,27,6) -68.5837 -DE/DX = 0.0 ! ! D41 D(27,6,10,11) 162.9774 -DE/DX = 0.0 ! ! D42 D(27,6,10,26) 44.2372 -DE/DX = 0.0 ! ! D43 D(27,6,10,39) -75.7232 -DE/DX = 0.0 ! ! D44 D(37,6,10,11) -75.8017 -DE/DX = 0.0 ! ! D45 D(37,6,10,26) 165.4582 -DE/DX = 0.0 ! ! D46 D(37,6,10,39) 45.4977 -DE/DX = 0.0 ! ! D47 D(38,6,10,11) 47.3191 -DE/DX = 0.0 ! ! D48 D(38,6,10,26) -71.421 -DE/DX = 0.0 ! ! D49 D(38,6,10,39) 168.6185 -DE/DX = 0.0 ! ! D50 D(10,6,27,1) 162.9753 -DE/DX = 0.0 ! ! D51 D(10,6,27,5) 56.349 -DE/DX = 0.0 ! ! D52 D(37,6,27,1) 39.8527 -DE/DX = 0.0 ! ! D53 D(37,6,27,5) -66.7737 -DE/DX = 0.0 ! ! D54 D(38,6,27,1) -76.8016 -DE/DX = 0.0 ! ! D55 D(38,6,27,5) 176.572 -DE/DX = 0.0 ! ! D56 D(9,7,8,16) -179.4222 -DE/DX = 0.0 ! ! D57 D(9,7,8,18) 0.2806 -DE/DX = 0.0 ! ! D58 D(20,7,8,16) 1.1472 -DE/DX = 0.0 ! ! D59 D(20,7,8,18) -179.15 -DE/DX = 0.0 ! ! D60 D(8,7,9,19) -0.4756 -DE/DX = 0.0 ! ! D61 D(8,7,9,21) 179.7425 -DE/DX = 0.0 ! ! D62 D(20,7,9,19) 179.0747 -DE/DX = 0.0 ! ! D63 D(20,7,9,21) -0.7072 -DE/DX = 0.0 ! ! D64 D(8,7,20,3) 179.1585 -DE/DX = 0.0 ! ! D65 D(9,7,20,3) -0.2927 -DE/DX = 0.0 ! ! D66 D(7,8,16,44) -176.3455 -DE/DX = 0.0 ! ! D67 D(7,8,16,45) -4.3261 -DE/DX = 0.0 ! ! D68 D(18,8,16,44) 3.9518 -DE/DX = 0.0 ! ! D69 D(18,8,16,45) 175.9712 -DE/DX = 0.0 ! ! D70 D(7,8,18,2) 0.0162 -DE/DX = 0.0 ! ! D71 D(16,8,18,2) 179.7308 -DE/DX = 0.0 ! ! D72 D(7,9,19,2) 0.3138 -DE/DX = 0.0 ! ! D73 D(21,9,19,2) -179.9555 -DE/DX = 0.0 ! ! D74 D(7,9,21,3) 1.3582 -DE/DX = 0.0 ! ! D75 D(7,9,21,13) 173.6151 -DE/DX = 0.0 ! ! D76 D(19,9,21,3) -178.4169 -DE/DX = 0.0 ! ! D77 D(19,9,21,13) -6.16 -DE/DX = 0.0 ! ! D78 D(6,10,11,12) -104.0505 -DE/DX = 0.0 ! ! D79 D(6,10,11,22) 139.3651 -DE/DX = 0.0 ! ! D80 D(6,10,11,40) 16.2 -DE/DX = 0.0 ! ! D81 D(26,10,11,12) 15.0659 -DE/DX = 0.0 ! ! D82 D(26,10,11,22) -101.5185 -DE/DX = 0.0 ! ! D83 D(26,10,11,40) 135.3164 -DE/DX = 0.0 ! ! D84 D(39,10,11,12) 133.3944 -DE/DX = 0.0 ! ! D85 D(39,10,11,22) 16.81 -DE/DX = 0.0 ! ! D86 D(39,10,11,40) -106.3551 -DE/DX = 0.0 ! ! D87 D(6,10,26,13) 132.8862 -DE/DX = 0.0 ! ! D88 D(11,10,26,13) 10.5557 -DE/DX = 0.0 ! ! D89 D(39,10,26,13) -106.7424 -DE/DX = 0.0 ! ! D90 D(10,11,12,13) -32.4478 -DE/DX = 0.0 ! ! D91 D(10,11,12,23) -154.2036 -DE/DX = 0.0 ! ! D92 D(10,11,12,41) 81.5708 -DE/DX = 0.0 ! ! D93 D(22,11,12,13) 82.1809 -DE/DX = 0.0 ! ! D94 D(22,11,12,23) -39.5748 -DE/DX = 0.0 ! ! D95 D(22,11,12,41) -163.8004 -DE/DX = 0.0 ! ! D96 D(40,11,12,13) -153.2348 -DE/DX = 0.0 ! ! D97 D(40,11,12,23) 85.0095 -DE/DX = 0.0 ! ! D98 D(40,11,12,41) -39.2162 -DE/DX = 0.0 ! ! D99 D(10,11,22,48) 149.4471 -DE/DX = 0.0 ! ! D100 D(12,11,22,48) 37.8992 -DE/DX = 0.0 ! ! D101 D(40,11,22,48) -86.7947 -DE/DX = 0.0 ! ! D102 D(11,12,13,21) 157.5747 -DE/DX = 0.0 ! ! D103 D(11,12,13,26) 39.8461 -DE/DX = 0.0 ! ! D104 D(11,12,13,42) -77.7541 -DE/DX = 0.0 ! ! D105 D(23,12,13,21) -85.4459 -DE/DX = 0.0 ! ! D106 D(23,12,13,26) 156.8255 -DE/DX = 0.0 ! ! D107 D(23,12,13,42) 39.2253 -DE/DX = 0.0 ! ! D108 D(41,12,13,21) 41.8374 -DE/DX = 0.0 ! ! D109 D(41,12,13,26) -75.8912 -DE/DX = 0.0 ! ! D110 D(41,12,13,42) 166.5085 -DE/DX = 0.0 ! ! D111 D(11,12,23,49) 178.0037 -DE/DX = 0.0 ! ! D112 D(13,12,23,49) 65.5787 -DE/DX = 0.0 ! ! D113 D(41,12,23,49) -59.2587 -DE/DX = 0.0 ! ! D114 D(12,13,21,3) -147.1091 -DE/DX = 0.0 ! ! D115 D(12,13,21,9) 42.3028 -DE/DX = 0.0 ! ! D116 D(26,13,21,3) -31.5729 -DE/DX = 0.0 ! ! D117 D(26,13,21,9) 157.839 -DE/DX = 0.0 ! ! D118 D(42,13,21,3) 88.5121 -DE/DX = 0.0 ! ! D119 D(42,13,21,9) -82.0761 -DE/DX = 0.0 ! ! D120 D(12,13,26,10) -31.9572 -DE/DX = 0.0 ! ! D121 D(21,13,26,10) -154.1134 -DE/DX = 0.0 ! ! D122 D(42,13,26,10) 85.5446 -DE/DX = 0.0 ! ! D123 D(4,14,15,24) 154.5391 -DE/DX = 0.0 ! ! D124 D(4,14,15,25) -26.7855 -DE/DX = 0.0 ! ! D125 D(17,14,15,24) 28.893 -DE/DX = 0.0 ! ! D126 D(17,14,15,25) -152.4316 -DE/DX = 0.0 ! ! D127 D(43,14,15,24) -89.7068 -DE/DX = 0.0 ! ! D128 D(43,14,15,25) 88.9686 -DE/DX = 0.0 ! ! D129 D(4,14,17,46) 165.1983 -DE/DX = 0.0 ! ! D130 D(4,14,17,47) -78.1844 -DE/DX = 0.0 ! ! D131 D(15,14,17,46) -70.0758 -DE/DX = 0.0 ! ! D132 D(15,14,17,47) 46.5416 -DE/DX = 0.0 ! ! D133 D(43,14,17,46) 47.4919 -DE/DX = 0.0 ! ! D134 D(43,14,17,47) 164.1092 -DE/DX = 0.0 ! ! D135 D(14,15,24,50) 177.5627 -DE/DX = 0.0 ! ! D136 D(25,15,24,50) -1.1163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.499585 0.000000 3 C 6.415778 4.370254 0.000000 4 C 3.341367 10.085110 6.117751 0.000000 5 C 2.869652 9.035528 5.421728 1.529127 0.000000 6 C 2.834415 7.295204 4.881837 4.286717 2.903096 7 C 8.104088 2.672785 2.123775 8.206145 7.444428 8 C 9.363497 2.310011 3.523478 9.595361 8.845725 9 C 7.617426 2.226348 2.210835 7.902464 6.922098 10 C 4.205540 6.497543 4.240191 4.710474 3.236274 11 C 5.398638 5.864560 4.778901 6.245990 4.753857 12 C 6.085299 4.333047 3.800138 6.882094 5.510768 13 C 5.944969 4.400123 2.548504 6.054032 4.838266 14 C 4.792592 10.882902 6.867330 1.544157 2.509265 15 C 5.612784 12.141789 7.967650 2.503647 3.852361 16 N 10.125455 3.532105 4.289866 10.238055 9.650301 17 N 5.603434 10.146653 6.153885 2.465978 2.914724 18 N 9.982508 1.333113 4.439073 10.439901 9.541850 19 N 8.370360 1.343124 3.530040 8.910162 7.794146 20 N 7.428209 4.034928 1.307367 7.195368 6.626000 21 N 6.471571 3.571809 1.390864 6.548781 5.559076 22 O 6.397212 6.387381 5.504552 6.763596 5.273649 23 O 7.431428 3.920232 4.640611 8.159593 6.767138 24 O 6.898775 12.710158 8.510518 3.660564 4.875237 25 O 5.407354 12.700384 8.518827 2.809647 4.276122 26 O 4.630143 5.666205 2.831071 4.667124 3.430509 27 S 1.824376 8.058722 4.738456 2.785757 1.838871 28 H 1.092554 9.248013 6.522453 4.365305 3.819030 29 H 1.092445 10.092284 7.142779 3.550494 2.966892 30 H 1.091598 10.153119 6.777222 3.060528 3.120891 31 H 10.231344 1.086997 5.403623 10.959367 9.835226 32 H 5.789717 5.431005 1.080341 5.130676 4.571357 33 H 3.614143 9.714875 5.570344 1.097850 2.168074 34 H 3.015558 10.857897 6.970931 1.092386 2.192019 35 H 2.987055 9.588042 6.266323 2.198371 1.095256 36 H 3.801660 8.416904 4.779939 2.158183 1.094306 37 H 2.809678 8.202566 5.954977 4.497731 3.121710 38 H 3.087193 6.829761 4.827699 5.081731 3.824574 39 H 4.484094 7.291955 4.858214 4.412295 2.923374 40 H 5.310379 6.357203 5.596015 6.691420 5.191736 41 H 5.796532 4.183580 3.799393 7.023635 5.717094 42 H 6.677711 4.699319 3.063965 6.361856 5.161930 43 H 4.950494 11.340097 7.528865 2.159230 2.704957 44 H 11.060703 3.829971 5.275740 11.245017 10.641086 45 H 9.917282 4.355016 4.113078 9.829794 9.381141 46 H 6.477419 10.776375 6.902665 3.346502 3.741858 47 H 5.975250 10.044313 5.889241 2.823949 3.471884 48 H 7.227709 5.884667 5.678434 7.652345 6.176844 49 H 7.948440 2.939426 4.363331 8.635840 7.320493 50 H 7.460595 13.546487 9.291495 4.353369 5.677660 6 7 8 9 10 6 C 0.000000 7 C 6.387231 0.000000 8 C 7.652779 1.414659 0.000000 9 C 5.531493 1.395131 2.384105 0.000000 10 C 1.529704 5.719477 7.007732 4.717179 0.000000 11 C 2.565063 5.756143 6.871768 4.515729 1.544110 12 C 3.384239 4.369265 5.392146 3.065118 2.412319 13 C 3.503113 3.621557 4.869866 2.530976 2.334343 14 C 5.407739 8.989986 10.389089 8.685774 5.516006 15 C 6.734181 10.081501 11.450538 9.921832 6.980114 16 N 8.674578 2.420925 1.344923 3.643059 8.117584 17 N 5.563237 8.246010 9.629104 7.966333 5.283408 18 N 8.027610 2.377769 1.349575 2.676442 7.316544 19 N 6.047498 2.444334 2.819205 1.344763 5.175094 20 N 6.052122 1.383436 2.562304 2.293815 5.488184 21 N 4.411138 2.207651 3.529539 1.384638 3.553586 22 O 3.640195 6.458781 7.543146 5.173702 2.383496 23 O 4.674424 4.719007 5.486857 3.324024 3.608592 24 O 7.771275 10.601061 11.947684 10.497376 7.816940 25 O 7.016130 10.606667 11.957476 10.486971 7.500715 26 O 2.401062 4.474550 5.829691 3.643737 1.436659 27 S 1.849672 6.553605 7.884462 6.047086 2.793651 28 H 2.996134 7.999728 9.169973 7.516520 4.482873 29 H 2.986460 8.853977 10.134753 8.242428 4.319920 30 H 3.800840 8.533954 9.793200 8.199869 5.062319 31 H 7.917317 3.759555 3.273353 3.213508 7.104156 32 H 4.549422 3.178563 4.555572 3.237103 4.007783 33 H 4.579181 7.641938 8.999006 7.511392 4.975400 34 H 4.637048 9.014801 10.384479 8.708642 5.336163 35 H 2.949797 8.222131 9.614829 7.560186 3.341781 36 H 3.089784 6.824026 8.237494 6.283460 2.886815 37 H 1.094343 7.446788 8.696020 6.530690 2.185102 38 H 1.094533 6.066861 7.231835 5.230497 2.183898 39 H 2.169305 6.468366 7.787350 5.485618 1.095224 40 H 2.616307 6.452545 7.490000 5.213277 2.212311 41 H 3.326602 4.193834 5.141898 3.013645 2.831850 42 H 4.202368 4.068647 5.255801 3.003797 2.802073 43 H 5.466726 9.631606 11.043562 9.189449 5.569264 44 H 9.573475 3.323633 2.036522 4.420353 9.006660 45 H 8.682780 2.641764 2.051218 4.011107 8.181243 46 H 6.332491 8.950849 10.317893 8.638791 5.932545 47 H 6.027064 7.957926 9.304728 7.849069 5.747275 48 H 4.416547 6.323593 7.276053 4.975119 3.165141 49 H 5.298803 4.032085 4.637347 2.666537 4.284082 50 H 8.571379 11.367885 12.695512 11.327382 8.704772 11 12 13 14 15 11 C 0.000000 12 C 1.541532 0.000000 13 C 2.379919 1.545978 0.000000 14 C 7.003238 7.699163 6.749912 0.000000 15 C 8.490026 9.137315 8.147168 1.539688 0.000000 16 N 8.111368 6.663666 6.036366 11.019721 11.954997 17 N 6.694075 7.235530 6.105798 1.458509 2.555819 18 N 6.891017 5.353300 5.161832 11.244898 12.399461 19 N 4.558776 3.029527 3.088421 9.691952 11.001421 20 N 5.893598 4.730485 3.651872 7.950022 8.935877 21 N 3.697952 2.521362 1.450724 7.313711 8.575703 22 O 1.406666 2.421859 2.982217 7.243239 8.777149 23 O 2.386834 1.392565 2.485073 8.864746 10.334578 24 O 9.289054 9.885717 8.781337 2.388623 1.346481 25 O 9.026534 9.682784 8.779564 2.436590 1.210063 26 O 2.402951 2.350352 1.431891 5.465284 6.858645 27 S 4.187871 4.704749 4.280082 4.158458 5.287563 28 H 5.463472 6.022542 6.074446 5.847827 6.652378 29 H 5.437944 6.367171 6.343005 4.811133 5.672220 30 H 6.353864 6.956194 6.647088 4.528760 5.075636 31 H 6.268068 4.790745 5.115875 11.754832 13.057121 32 H 4.872902 4.204630 2.837488 5.845643 6.903847 33 H 6.513025 6.912727 5.953765 2.162017 2.789156 34 H 6.836662 7.556728 6.873793 2.158270 2.621697 35 H 4.722715 5.744608 5.295698 2.867031 4.201407 36 H 4.381728 5.023906 4.152322 2.676929 4.148579 37 H 2.965847 4.103519 4.403987 5.541195 6.847407 38 H 2.745439 3.220293 3.602555 6.321899 7.575973 39 H 2.153208 3.233329 2.976267 4.957145 6.476022 40 H 1.100987 2.200302 3.337659 7.559887 9.012747 41 H 2.183954 1.101730 2.158260 8.019885 9.388089 42 H 2.750561 2.177079 1.097161 6.820346 8.250037 43 H 6.977852 7.864964 7.058311 1.099968 2.113373 44 H 8.900034 7.412730 6.890989 12.026791 12.961109 45 H 8.361840 6.994230 6.190994 10.580215 11.418738 46 H 7.256747 7.857489 6.732434 2.048018 2.863566 47 H 7.164905 7.513846 6.257796 2.050453 2.702127 48 H 1.919344 2.390273 3.149264 8.129591 9.662659 49 H 3.242915 1.922555 2.682065 9.365731 10.794904 50 H 10.194751 10.782253 9.678338 3.231283 1.884146 16 17 18 19 20 16 N 0.000000 17 N 10.256630 0.000000 18 N 2.318435 10.485394 0.000000 19 N 4.163084 8.982994 2.407941 0.000000 20 N 3.078422 7.217760 3.720414 3.589402 0.000000 21 N 4.628269 6.622853 4.039701 2.459148 2.259912 22 O 8.810562 6.783723 7.484268 5.096327 6.631435 23 O 6.824181 8.289786 5.135794 2.745574 5.381579 24 O 12.400727 2.769158 12.926154 11.596355 9.426272 25 O 12.420922 3.647441 12.927756 11.579091 9.443320 26 O 6.865156 5.001476 6.309189 4.388234 4.107171 27 S 8.692993 4.518709 8.538519 6.885355 5.849313 28 H 9.927320 6.586758 9.724442 8.189627 7.437973 29 H 10.971741 5.715817 10.679472 8.904406 8.235078 30 H 10.441235 5.489429 10.524649 9.064169 7.717784 31 H 4.373348 11.025615 2.055682 2.063379 5.120835 32 H 5.203189 5.153117 5.515761 4.515863 2.125449 33 H 9.530748 2.711608 9.939544 8.619884 6.530250 34 H 11.012201 3.396680 11.218727 9.688176 8.017694 35 H 10.498900 3.426670 10.208423 8.301317 7.512491 36 H 9.066201 2.487986 8.927850 7.168227 6.021070 37 H 9.743769 5.869806 9.006622 6.942530 7.139768 38 H 8.247048 6.484272 7.544582 5.667277 5.861076 39 H 8.882470 4.675866 8.119736 5.953126 6.151192 40 H 8.732076 7.428504 7.421632 5.125925 6.653322 41 H 6.366645 7.687914 5.116016 3.007702 4.591226 42 H 6.416281 5.997742 5.492839 3.428719 4.116284 43 H 11.763303 2.068529 11.810773 10.095047 8.685188 44 H 1.009723 11.250031 2.503171 4.711398 4.082979 45 H 1.008768 9.822188 3.238844 4.780774 2.813125 46 H 10.955114 1.017563 11.143361 9.608245 7.958269 47 H 9.815227 1.019460 10.255794 8.958532 6.828949 48 H 8.582910 7.586374 7.060209 4.666448 6.688668 49 H 5.982134 8.725910 4.181792 1.832777 4.887870 50 H 13.086101 3.728878 13.714526 12.455921 10.152259 21 22 23 24 25 21 N 0.000000 22 O 4.401707 0.000000 23 O 3.255546 2.635313 0.000000 24 O 9.174173 9.434614 11.004566 0.000000 25 O 9.158034 9.447665 10.946554 2.259357 0.000000 26 O 2.331869 3.189253 3.597165 7.597978 7.429952 27 S 4.806681 5.151862 6.077480 6.402639 5.445829 28 H 6.505171 6.608936 7.345234 7.937415 6.399642 29 H 7.066868 6.288550 7.647166 6.954462 5.488582 30 H 7.037338 7.323672 8.327791 6.394213 4.688715 31 H 4.490360 6.695740 4.105121 13.637269 13.623679 32 H 2.153594 5.574310 5.211104 7.445369 7.461980 33 H 6.205293 7.139565 8.214353 3.827538 3.019602 34 H 7.378576 7.425707 8.866738 3.942926 2.466027 35 H 6.216223 5.105529 6.929704 5.224706 4.593040 36 H 4.900163 4.743404 6.200599 4.934418 4.811327 37 H 5.434250 3.826513 5.260892 7.924721 7.076367 38 H 4.294936 4.051266 4.504953 8.648374 7.768474 39 H 4.267798 2.356487 4.230032 7.230220 7.100835 40 H 4.518184 2.079536 2.879480 9.908363 9.442028 41 H 2.641190 3.354115 2.083890 10.230270 9.814617 42 H 2.100581 2.805485 2.637229 8.744304 9.007068 43 H 7.805446 7.088254 8.977143 2.841115 2.896067 44 H 5.518810 9.571033 7.442692 13.394398 13.425190 45 H 4.747119 9.083745 7.311905 11.824861 11.863922 46 H 7.316855 7.165475 8.815846 2.666010 4.055068 47 H 6.555089 7.338989 8.577856 2.740189 3.733770 48 H 4.446271 0.977080 2.061485 10.281458 10.353816 49 H 2.991683 3.574447 0.994998 11.434830 11.404838 50 H 10.017344 10.379298 11.926489 0.977263 2.316542 26 27 28 29 30 26 O 0.000000 27 S 2.906456 0.000000 28 H 4.897599 2.391573 0.000000 29 H 5.027842 2.436493 1.797799 0.000000 30 H 5.295186 2.394032 1.780624 1.797727 0.000000 31 H 6.429208 8.847346 9.935532 10.765594 10.946712 32 H 2.596830 4.079961 6.040793 6.516416 6.049511 33 H 4.627796 2.882596 4.500900 4.110048 3.197944 34 H 5.453172 3.104974 4.061314 3.122767 2.509464 35 H 3.941178 2.414779 3.951861 2.674573 3.393572 36 H 2.839917 2.373268 4.643291 3.952932 4.109298 37 H 3.353924 2.428408 3.025789 2.556999 3.849902 38 H 2.768872 2.366874 2.852360 3.422397 4.062421 39 H 2.079700 3.131471 4.972604 4.409386 5.274522 40 H 3.260217 4.432998 5.222976 5.258956 6.346367 41 H 2.705943 4.575600 5.552958 6.190126 6.661368 42 H 2.079118 4.966098 6.925691 6.978221 7.358949 43 H 5.778341 4.482397 6.033841 4.722186 4.812179 44 H 7.791293 9.655594 10.819903 11.905814 11.390512 45 H 6.854575 8.489366 9.775733 10.804904 10.134312 46 H 5.722794 5.435133 7.485030 6.482133 6.382530 47 H 5.223407 4.824784 6.903352 6.249494 5.755514 48 H 3.736459 5.953746 7.357458 7.168859 8.164509 49 H 3.976041 6.540433 7.812121 8.274146 8.790266 50 H 8.477353 7.119466 8.481949 7.527355 6.847706 31 32 33 34 35 31 H 0.000000 32 H 6.448236 0.000000 33 H 10.647913 4.544205 0.000000 34 H 11.715180 6.013128 1.764980 0.000000 35 H 10.310468 5.493149 3.093479 2.522958 0.000000 36 H 9.225704 3.932872 2.542572 3.081958 1.790168 37 H 8.749907 5.593290 5.006142 4.675959 2.778083 38 H 7.418397 4.674087 5.220871 5.360384 3.966869 39 H 7.886712 4.483646 4.853939 5.085043 2.830448 40 H 6.658221 5.708123 7.018315 7.133805 5.025750 41 H 4.664346 4.268522 6.970462 7.603553 6.011734 42 H 5.348559 3.289434 6.327501 7.262725 5.555046 43 H 12.151660 6.560508 3.060397 2.505870 2.619727 44 H 4.478661 6.205855 10.537734 12.013428 11.474973 45 H 5.272286 4.883982 9.050556 10.601669 10.293576 46 H 11.627062 5.940417 3.687606 4.169938 4.054829 47 H 10.977637 4.852889 2.664186 3.760359 4.183385 48 H 6.069011 5.917155 7.963399 8.341784 6.063315 49 H 3.127448 5.106105 8.573052 9.375157 7.600310 50 H 14.492050 8.216853 4.449160 4.459518 6.018238 36 37 38 39 40 36 H 0.000000 37 H 3.496500 0.000000 38 H 4.030338 1.789186 0.000000 39 H 2.454067 2.446468 3.080777 0.000000 40 H 5.027634 2.743070 2.564027 2.833607 0.000000 41 H 5.389021 4.109641 2.817217 3.839193 2.430523 42 H 4.314515 4.982442 4.488020 3.080262 3.820200 43 H 2.947068 5.396857 6.460953 4.863659 7.464798 44 H 10.054182 10.630494 9.103320 9.784976 9.484735 45 H 8.811228 9.771078 8.314883 8.902978 9.026131 46 H 3.274084 6.558123 7.302609 5.197168 8.016217 47 H 3.020228 6.470768 6.850474 5.278904 7.946276 48 H 5.598416 4.666817 4.661388 3.277431 2.477279 49 H 6.718939 5.998756 5.025974 4.972527 3.740916 50 H 5.824567 8.705985 9.415278 8.148269 10.784699 41 42 43 44 45 41 H 0.000000 42 H 3.060142 0.000000 43 H 8.251462 7.069305 0.000000 44 H 7.100572 7.238818 12.765411 0.000000 45 H 6.709874 6.575208 11.387514 1.746882 0.000000 46 H 8.405744 6.481765 2.284392 11.934110 10.529051 47 H 7.908967 6.180022 2.918567 10.804964 9.301171 48 H 3.363492 2.881410 8.010552 9.271722 8.951924 49 H 2.311301 2.874631 9.574505 6.542467 6.543429 50 H 11.083325 9.675072 3.644771 14.075502 12.466186 46 47 48 49 50 46 H 0.000000 47 H 1.624764 0.000000 48 H 7.949739 8.085300 0.000000 49 H 9.279291 8.908788 2.993968 0.000000 50 H 3.628723 3.608163 11.233640 12.343554 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039227 1.456313 2.942512 2 6 0 -5.796178 -0.159574 -0.150486 3 6 0 -1.700274 -1.679255 -0.035330 4 6 0 4.266359 -0.425619 0.469213 5 6 0 3.197702 0.633883 0.197809 6 6 0 0.971214 2.226816 1.163872 7 6 0 -3.800345 -1.905154 0.186240 8 6 0 -5.141697 -2.310209 0.381091 9 6 0 -3.608410 -0.571483 -0.175523 10 6 0 0.314725 2.047650 -0.206134 11 6 0 -0.870149 3.009457 -0.441245 12 6 0 -2.096584 2.093550 -0.258776 13 6 0 -1.538314 0.751216 -0.784632 14 6 0 5.051593 -0.709053 -0.829822 15 6 0 6.254123 -1.608226 -0.489162 16 7 0 -5.475671 -3.561838 0.742622 17 7 0 4.150567 -1.179178 -1.875950 18 7 0 -6.124318 -1.402493 0.202595 19 7 0 -4.571089 0.348782 -0.361938 20 7 0 -2.595982 -2.580379 0.272714 21 7 0 -2.237228 -0.423568 -0.298829 22 8 0 -0.792592 3.465473 -1.769681 23 8 0 -3.162114 2.621897 -0.983159 24 8 0 6.648127 -2.331195 -1.554567 25 8 0 6.795307 -1.643537 0.592561 26 8 0 -0.198304 0.707852 -0.281837 27 16 0 2.015639 0.763972 1.600395 28 1 0 2.369060 1.718225 3.764676 29 1 0 3.589110 2.334777 2.597019 30 1 0 3.725714 0.674771 3.273438 31 1 0 -6.625062 0.530421 -0.286209 32 1 0 -0.633562 -1.844296 -0.080305 33 1 0 3.796770 -1.358905 0.806464 34 1 0 4.971712 -0.116644 1.244014 35 1 0 3.622382 1.627299 0.017928 36 1 0 2.590872 0.331296 -0.661087 37 1 0 1.599464 3.122236 1.197212 38 1 0 0.226274 2.269827 1.964632 39 1 0 1.047598 2.208302 -1.004009 40 1 0 -0.879119 3.847612 0.272610 41 1 0 -2.326794 1.971152 0.811658 42 1 0 -1.525159 0.759637 -1.881682 43 1 0 5.489954 0.236269 -1.182147 44 1 0 -6.452443 -3.807874 0.812793 45 1 0 -4.770071 -4.278059 0.824888 46 1 0 4.608064 -1.133298 -2.783709 47 1 0 3.918909 -2.161340 -1.731068 48 1 0 -1.714187 3.629938 -2.049499 49 1 0 -3.917994 1.985799 -0.864642 50 1 0 7.433000 -2.845765 -1.282102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712198 0.0762632 0.0669041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -89.12912 -19.30514 -19.29766 -19.24948 -19.24802 Alpha occ. eigenvalues -- -19.23943 -14.49611 -14.44166 -14.44028 -14.42571 Alpha occ. eigenvalues -- -14.41936 -14.40539 -10.42834 -10.39617 -10.39456 Alpha occ. eigenvalues -- -10.39026 -10.38931 -10.38436 -10.36181 -10.36147 Alpha occ. eigenvalues -- -10.35907 -10.35337 -10.35003 -10.34861 -10.33814 Alpha occ. eigenvalues -- -10.33730 -10.30007 -8.18713 -6.14989 -6.14953 Alpha occ. eigenvalues -- -6.14377 -1.21382 -1.19418 -1.13927 -1.12627 Alpha occ. eigenvalues -- -1.12477 -1.10898 -1.06504 -1.03711 -1.02308 Alpha occ. eigenvalues -- -1.01617 -0.98980 -0.94779 -0.93267 -0.91469 Alpha occ. eigenvalues -- -0.87626 -0.85755 -0.85181 -0.83312 -0.79441 Alpha occ. eigenvalues -- -0.76302 -0.75351 -0.74187 -0.73802 -0.71209 Alpha occ. eigenvalues -- -0.71049 -0.68705 -0.66673 -0.64969 -0.64926 Alpha occ. eigenvalues -- -0.64317 -0.63806 -0.62916 -0.62571 -0.61368 Alpha occ. eigenvalues -- -0.61029 -0.60505 -0.60099 -0.58944 -0.58738 Alpha occ. eigenvalues -- -0.58685 -0.58279 -0.57481 -0.56312 -0.55943 Alpha occ. eigenvalues -- -0.55189 -0.54769 -0.54375 -0.53536 -0.52812 Alpha occ. eigenvalues -- -0.52597 -0.51512 -0.51367 -0.50783 -0.50178 Alpha occ. eigenvalues -- -0.49480 -0.49152 -0.48281 -0.47931 -0.47589 Alpha occ. eigenvalues -- -0.46358 -0.44539 -0.43173 -0.42552 -0.41428 Alpha occ. eigenvalues -- -0.40774 -0.40318 -0.38328 -0.37925 -0.37097 Alpha occ. eigenvalues -- -0.36251 -0.35477 -0.35114 -0.33958 -0.30581 Alpha virt. eigenvalues -- -0.14856 -0.14425 -0.10819 -0.10501 -0.10307 Alpha virt. eigenvalues -- -0.08141 -0.07160 -0.05395 -0.04421 -0.03807 Alpha virt. eigenvalues -- -0.03109 -0.02946 -0.02040 -0.01188 -0.00590 Alpha virt. eigenvalues -- -0.00183 0.00351 0.01014 0.01188 0.01786 Alpha virt. eigenvalues -- 0.01947 0.03074 0.03497 0.03656 0.04770 Alpha virt. eigenvalues -- 0.05401 0.05810 0.06223 0.06261 0.07230 Alpha virt. eigenvalues -- 0.07393 0.08079 0.08278 0.09393 0.09669 Alpha virt. eigenvalues -- 0.10716 0.10977 0.12509 0.12604 0.12888 Alpha virt. eigenvalues -- 0.13704 0.14220 0.15843 0.17271 0.17453 Alpha virt. eigenvalues -- 0.18087 0.19032 0.19890 0.20912 0.22846 Alpha virt. eigenvalues -- 0.23034 0.24376 0.25408 0.25890 0.26693 Alpha virt. eigenvalues -- 0.27310 0.29254 0.29647 0.30644 0.32022 Alpha virt. eigenvalues -- 0.34415 0.35891 0.38625 0.39673 0.40239 Alpha virt. eigenvalues -- 0.41112 0.41844 0.41978 0.42742 0.42916 Alpha virt. eigenvalues -- 0.43676 0.45120 0.45323 0.46222 0.46815 Alpha virt. eigenvalues -- 0.46906 0.47721 0.48307 0.49860 0.50374 Alpha virt. eigenvalues -- 0.50885 0.51247 0.51937 0.52261 0.53170 Alpha virt. eigenvalues -- 0.53761 0.54839 0.55481 0.55805 0.56045 Alpha virt. eigenvalues -- 0.56630 0.57665 0.58111 0.59268 0.59757 Alpha virt. eigenvalues -- 0.60066 0.60303 0.60511 0.61700 0.62081 Alpha virt. eigenvalues -- 0.62939 0.64902 0.65722 0.65752 0.66697 Alpha virt. eigenvalues -- 0.66963 0.67377 0.67763 0.67903 0.69509 Alpha virt. eigenvalues -- 0.69568 0.70316 0.71297 0.71427 0.71882 Alpha virt. eigenvalues -- 0.72088 0.72652 0.73299 0.74174 0.74314 Alpha virt. eigenvalues -- 0.75285 0.75716 0.76010 0.76431 0.76540 Alpha virt. eigenvalues -- 0.76988 0.77836 0.77949 0.78446 0.78870 Alpha virt. eigenvalues -- 0.79497 0.79810 0.80078 0.80487 0.81896 Alpha virt. eigenvalues -- 0.82066 0.82984 0.83717 0.84142 0.84473 Alpha virt. eigenvalues -- 0.85534 0.85808 0.86409 0.86537 0.87298 Alpha virt. eigenvalues -- 0.88850 0.89488 0.89917 0.91024 0.92776 Alpha virt. eigenvalues -- 0.93716 0.93949 0.95415 0.95919 0.96757 Alpha virt. eigenvalues -- 0.96818 0.98378 0.98616 1.02644 1.03619 Alpha virt. eigenvalues -- 1.04489 1.05050 1.06781 1.08507 1.10620 Alpha virt. eigenvalues -- 1.11872 1.12072 1.13886 1.15661 1.15810 Alpha virt. eigenvalues -- 1.17384 1.19752 1.20022 1.20834 1.22062 Alpha virt. eigenvalues -- 1.23279 1.24784 1.25207 1.26167 1.26803 Alpha virt. eigenvalues -- 1.28582 1.30280 1.30981 1.31869 1.32122 Alpha virt. eigenvalues -- 1.35440 1.35997 1.37724 1.39245 1.39988 Alpha virt. eigenvalues -- 1.40805 1.42202 1.43910 1.44257 1.44753 Alpha virt. eigenvalues -- 1.46912 1.48375 1.48808 1.49764 1.50413 Alpha virt. eigenvalues -- 1.52565 1.52855 1.53700 1.54237 1.54916 Alpha virt. eigenvalues -- 1.55490 1.58283 1.58752 1.59850 1.60657 Alpha virt. eigenvalues -- 1.61965 1.62632 1.63606 1.63764 1.65479 Alpha virt. eigenvalues -- 1.66047 1.67790 1.68112 1.69225 1.70858 Alpha virt. eigenvalues -- 1.71528 1.71749 1.72581 1.74560 1.76277 Alpha virt. eigenvalues -- 1.77005 1.77805 1.78591 1.79016 1.80140 Alpha virt. eigenvalues -- 1.81461 1.81798 1.82817 1.82889 1.84156 Alpha virt. eigenvalues -- 1.84501 1.85915 1.86560 1.87924 1.89699 Alpha virt. eigenvalues -- 1.90459 1.91740 1.92466 1.93642 1.96131 Alpha virt. eigenvalues -- 1.96386 1.97410 1.98613 2.00508 2.01292 Alpha virt. eigenvalues -- 2.01378 2.03005 2.04287 2.05197 2.05748 Alpha virt. eigenvalues -- 2.05980 2.07331 2.07828 2.08547 2.08979 Alpha virt. eigenvalues -- 2.10265 2.10956 2.11330 2.14312 2.14679 Alpha virt. eigenvalues -- 2.15064 2.17469 2.17805 2.19658 2.19958 Alpha virt. eigenvalues -- 2.20710 2.22447 2.26239 2.26592 2.27467 Alpha virt. eigenvalues -- 2.28404 2.30256 2.30832 2.31129 2.34137 Alpha virt. eigenvalues -- 2.34224 2.35373 2.38033 2.38703 2.39495 Alpha virt. eigenvalues -- 2.40460 2.41082 2.41730 2.43569 2.46236 Alpha virt. eigenvalues -- 2.48083 2.49902 2.52109 2.52774 2.53583 Alpha virt. eigenvalues -- 2.54095 2.54296 2.55733 2.56862 2.57935 Alpha virt. eigenvalues -- 2.58496 2.60776 2.61429 2.64672 2.65386 Alpha virt. eigenvalues -- 2.65687 2.67419 2.69177 2.73135 2.76135 Alpha virt. eigenvalues -- 2.79764 2.81814 2.84196 2.86302 2.87838 Alpha virt. eigenvalues -- 2.88430 2.90519 2.91954 2.99158 3.00120 Alpha virt. eigenvalues -- 3.11804 3.19880 3.35765 3.65481 3.70155 Alpha virt. eigenvalues -- 3.72736 3.77730 3.77927 3.88709 3.92811 Alpha virt. eigenvalues -- 3.98340 4.00986 4.04290 4.04673 4.06303 Alpha virt. eigenvalues -- 4.08595 4.10335 4.12809 4.16421 4.17921 Alpha virt. eigenvalues -- 4.22424 4.26140 4.29454 4.31071 4.35522 Alpha virt. eigenvalues -- 4.41447 4.48007 4.52444 4.59023 4.63459 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.624157 2 C 0.188220 3 C 0.226904 4 C -0.293596 5 C -0.463471 6 C -0.484827 7 C 0.184394 8 C 0.522348 9 C 0.578392 10 C 0.144301 11 C 0.073914 12 C 0.107782 13 C 0.304554 14 C -0.083169 15 C 0.584478 16 N -0.774054 17 N -0.714063 18 N -0.501413 19 N -0.594319 20 N -0.512841 21 N -0.557604 22 O -0.638346 23 O -0.668038 24 O -0.560582 25 O -0.446741 26 O -0.547074 27 S 0.582838 28 H 0.244314 29 H 0.230256 30 H 0.252774 31 H 0.171910 32 H 0.171831 33 H 0.182015 34 H 0.198874 35 H 0.210478 36 H 0.270699 37 H 0.225290 38 H 0.233764 39 H 0.189596 40 H 0.154825 41 H 0.140533 42 H 0.189170 43 H 0.191292 44 H 0.364642 45 H 0.368307 46 H 0.339260 47 H 0.320966 48 H 0.436638 49 H 0.445848 50 H 0.432891 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.103187 2 C 0.360130 3 C 0.398735 4 C 0.087292 5 C 0.017706 6 C -0.025773 7 C 0.184394 8 C 0.522348 9 C 0.578392 10 C 0.333897 11 C 0.228739 12 C 0.248314 13 C 0.493723 14 C 0.108122 15 C 0.584478 16 N -0.041105 17 N -0.053838 18 N -0.501413 19 N -0.594319 20 N -0.512841 21 N -0.557604 22 O -0.201708 23 O -0.222190 24 O -0.127692 25 O -0.446741 26 O -0.547074 27 S 0.582838 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 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 15549.6281 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3433 Y= 1.5425 Z= 4.2523 Tot= 10.3807 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C15H23N6O5S1(1+)\MILO\22-Oct-2 006\0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\S_adenosyl_L_methionine_3321 \\1,1\C,0.5724677652,4.4336853939,0.1756190172\C,-2.8190915154,-3.6209 695853,-3.5475473501\C,-1.8479086055,-1.5079852991,0.1526176237\C,1.51 69315861,2.7844521814,2.923845751\C,1.8243004345,2.2353054963,1.530220 117\C,1.1413353243,2.0732165118,-1.2867377025\C,-3.1435381854,-2.65878 26929,-1.0751572247\C,-4.1660721588,-3.4259618178,-1.6810626599\C,-1.9 984512742,-2.4466620554,-1.8433824384\C,1.5531926247,0.6004679485,-1.2 495779717\C,1.7210966197,-0.0178933637,-2.6544667217\C,0.4441330573,-0 .8673018581,-2.8100022034\C,0.2030790525,-1.3013905967,-1.3459293897\C ,2.5198354724,2.1977100263,3.9408694024\C,2.3346044999,2.9233966457,5. 2861230849\N,-5.3288958766,-3.7003949759,-1.0635309629\N,2.4330253453, 0.741889078,3.9581367197\N,-3.9684735952,-3.8958602604,-2.9306636965\N ,-1.7785042686,-2.9071244031,-3.0875635203\N,-3.032371776,-2.061185941 8,0.1675880914\N,-1.1653706233,-1.6790929252,-1.047118474\O,2.85870942 95,-0.8446943732,-2.6236904417\O,0.7009392162,-1.9026149012,-3.7052197 778\O,2.7306925,2.1568444989,6.319816655\O,1.9105215903,4.0508953638,5 .4008043929\O,0.5173146462,-0.1343745,-0.5780482126\S,0.4698314918,2.6 203348493,0.3475912498\H,-0.0949664039,4.7244186955,-0.6390464698\H,1. 5980525786,4.7457801168,-0.0346372148\H,0.216012277,4.8762867631,1.107 6219134\H,-2.7086252704,-4.0271603025,-4.5497290953\H,-1.405376353,-0. 9501502139,0.9650959776\H,0.5012658336,2.4989414493,3.2274588017\H,1.5 752776528,3.874537594,2.9640441697\H,2.7588823409,2.6290521389,1.11656 9979\H,1.8694061705,1.1425893263,1.5681898541\H,1.9827061201,2.7218766 11,-1.5492656518\H,0.3145968433,2.2424957154,-1.9837676546\H,2.4989998 999,0.4825925296,-0.7100684178\H,1.7995032295,0.7461508648,-3.44330255 71\H,-0.4014684607,-0.2333810373,-3.121306779\H,0.8888168336,-2.116626 9679,-1.0834117265\H,3.5371009383,2.4565540939,3.612084034\H,-5.998998 882,-4.2994571019,-1.5235600992\H,-5.4826455625,-3.4153626205,-0.10816 21976\H,3.2413433976,0.344975357,4.4319679539\H,1.6206043012,0.4402681 012,4.4950687085\H,2.6858082703,-1.5603524282,-3.2660484193\H,-0.13434 90624,-2.4414108811,-3.7500855571\H,2.6239777607,2.6882402928,7.133004 4189\\Version=IA64L-G03RevC.02\State=1-A\HF=-1688.0240289\RMSD=4.500e- 09\RMSF=3.445e-05\Dipole=1.1330773,3.6235381,1.5052997\PG=C01 [X(C15H2 3N6O5S1)]\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 1 hours 50 minutes 37.5 seconds. File lengths (MBytes): RWF= 144 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 03:21:24 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-28407.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 2501. 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 22-Oct-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_methionine_3321 ---------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 1 Multiplicity = 1 C,0,0.5724677652,4.4336853939,0.1756190172 C,0,-2.8190915154,-3.6209695853,-3.5475473501 C,0,-1.8479086055,-1.5079852991,0.1526176237 C,0,1.5169315861,2.7844521814,2.923845751 C,0,1.8243004345,2.2353054963,1.530220117 C,0,1.1413353243,2.0732165118,-1.2867377025 C,0,-3.1435381854,-2.6587826929,-1.0751572247 C,0,-4.1660721588,-3.4259618178,-1.6810626599 C,0,-1.9984512742,-2.4466620554,-1.8433824384 C,0,1.5531926247,0.6004679485,-1.2495779717 C,0,1.7210966197,-0.0178933637,-2.6544667217 C,0,0.4441330573,-0.8673018581,-2.8100022034 C,0,0.2030790525,-1.3013905967,-1.3459293897 C,0,2.5198354724,2.1977100263,3.9408694024 C,0,2.3346044999,2.9233966457,5.2861230849 N,0,-5.3288958766,-3.7003949759,-1.0635309629 N,0,2.4330253453,0.741889078,3.9581367197 N,0,-3.9684735952,-3.8958602604,-2.9306636965 N,0,-1.7785042686,-2.9071244031,-3.0875635203 N,0,-3.032371776,-2.0611859418,0.1675880914 N,0,-1.1653706233,-1.6790929252,-1.047118474 O,0,2.8587094295,-0.8446943732,-2.6236904417 O,0,0.7009392162,-1.9026149012,-3.7052197778 O,0,2.7306925,2.1568444989,6.319816655 O,0,1.9105215903,4.0508953638,5.4008043929 O,0,0.5173146462,-0.1343745,-0.5780482126 S,0,0.4698314918,2.6203348493,0.3475912498 H,0,-0.0949664039,4.7244186955,-0.6390464698 H,0,1.5980525786,4.7457801168,-0.0346372148 H,0,0.216012277,4.8762867631,1.1076219134 H,0,-2.7086252704,-4.0271603025,-4.5497290953 H,0,-1.405376353,-0.9501502139,0.9650959776 H,0,0.5012658336,2.4989414493,3.2274588017 H,0,1.5752776528,3.874537594,2.9640441697 H,0,2.7588823409,2.6290521389,1.116569979 H,0,1.8694061705,1.1425893263,1.5681898541 H,0,1.9827061201,2.721876611,-1.5492656518 H,0,0.3145968433,2.2424957154,-1.9837676546 H,0,2.4989998999,0.4825925296,-0.7100684178 H,0,1.7995032295,0.7461508648,-3.4433025571 H,0,-0.4014684607,-0.2333810373,-3.121306779 H,0,0.8888168336,-2.1166269679,-1.0834117265 H,0,3.5371009383,2.4565540939,3.612084034 H,0,-5.998998882,-4.2994571019,-1.5235600992 H,0,-5.4826455625,-3.4153626205,-0.1081621976 H,0,3.2413433976,0.344975357,4.4319679539 H,0,1.6206043012,0.4402681012,4.4950687085 H,0,2.6858082703,-1.5603524282,-3.2660484193 H,0,-0.1343490624,-2.4414108811,-3.7500855571 H,0,2.6239777607,2.6882402928,7.1330044189 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 9.499585 0.000000 3 C 6.415778 4.370254 0.000000 4 C 3.341367 10.085110 6.117751 0.000000 5 C 2.869652 9.035528 5.421728 1.529127 0.000000 6 C 2.834415 7.295204 4.881837 4.286717 2.903096 7 C 8.104088 2.672785 2.123775 8.206145 7.444428 8 C 9.363497 2.310011 3.523478 9.595361 8.845725 9 C 7.617426 2.226348 2.210835 7.902464 6.922098 10 C 4.205540 6.497543 4.240191 4.710474 3.236274 11 C 5.398638 5.864560 4.778901 6.245990 4.753857 12 C 6.085299 4.333047 3.800138 6.882094 5.510768 13 C 5.944969 4.400123 2.548504 6.054032 4.838266 14 C 4.792592 10.882902 6.867330 1.544157 2.509265 15 C 5.612784 12.141789 7.967650 2.503647 3.852361 16 N 10.125455 3.532105 4.289866 10.238055 9.650301 17 N 5.603434 10.146653 6.153885 2.465978 2.914724 18 N 9.982508 1.333113 4.439073 10.439901 9.541850 19 N 8.370360 1.343124 3.530040 8.910162 7.794146 20 N 7.428209 4.034928 1.307367 7.195368 6.626000 21 N 6.471571 3.571809 1.390864 6.548781 5.559076 22 O 6.397212 6.387381 5.504552 6.763596 5.273649 23 O 7.431428 3.920232 4.640611 8.159593 6.767138 24 O 6.898775 12.710158 8.510518 3.660564 4.875237 25 O 5.407354 12.700384 8.518827 2.809647 4.276122 26 O 4.630143 5.666205 2.831071 4.667124 3.430509 27 S 1.824376 8.058722 4.738456 2.785757 1.838871 28 H 1.092554 9.248013 6.522453 4.365305 3.819030 29 H 1.092445 10.092284 7.142779 3.550494 2.966892 30 H 1.091598 10.153119 6.777222 3.060528 3.120891 31 H 10.231344 1.086997 5.403623 10.959367 9.835226 32 H 5.789717 5.431005 1.080341 5.130676 4.571357 33 H 3.614143 9.714875 5.570344 1.097850 2.168074 34 H 3.015558 10.857897 6.970931 1.092386 2.192019 35 H 2.987055 9.588042 6.266323 2.198371 1.095256 36 H 3.801660 8.416904 4.779939 2.158183 1.094306 37 H 2.809678 8.202566 5.954977 4.497731 3.121710 38 H 3.087193 6.829761 4.827699 5.081731 3.824574 39 H 4.484094 7.291955 4.858214 4.412295 2.923374 40 H 5.310379 6.357203 5.596015 6.691420 5.191736 41 H 5.796532 4.183580 3.799393 7.023635 5.717094 42 H 6.677711 4.699319 3.063965 6.361856 5.161930 43 H 4.950494 11.340097 7.528865 2.159230 2.704957 44 H 11.060703 3.829971 5.275740 11.245017 10.641086 45 H 9.917282 4.355016 4.113078 9.829794 9.381141 46 H 6.477419 10.776375 6.902665 3.346502 3.741858 47 H 5.975250 10.044313 5.889241 2.823949 3.471884 48 H 7.227709 5.884667 5.678434 7.652345 6.176844 49 H 7.948440 2.939426 4.363331 8.635840 7.320493 50 H 7.460595 13.546487 9.291495 4.353369 5.677660 6 7 8 9 10 6 C 0.000000 7 C 6.387231 0.000000 8 C 7.652779 1.414659 0.000000 9 C 5.531493 1.395131 2.384105 0.000000 10 C 1.529704 5.719477 7.007732 4.717179 0.000000 11 C 2.565063 5.756143 6.871768 4.515729 1.544110 12 C 3.384239 4.369265 5.392146 3.065118 2.412319 13 C 3.503113 3.621557 4.869866 2.530976 2.334343 14 C 5.407739 8.989986 10.389089 8.685774 5.516006 15 C 6.734181 10.081501 11.450538 9.921832 6.980114 16 N 8.674578 2.420925 1.344923 3.643059 8.117584 17 N 5.563237 8.246010 9.629104 7.966333 5.283408 18 N 8.027610 2.377769 1.349575 2.676442 7.316544 19 N 6.047498 2.444334 2.819205 1.344763 5.175094 20 N 6.052122 1.383436 2.562304 2.293815 5.488184 21 N 4.411138 2.207651 3.529539 1.384638 3.553586 22 O 3.640195 6.458781 7.543146 5.173702 2.383496 23 O 4.674424 4.719007 5.486857 3.324024 3.608592 24 O 7.771275 10.601061 11.947684 10.497376 7.816940 25 O 7.016130 10.606667 11.957476 10.486971 7.500715 26 O 2.401062 4.474550 5.829691 3.643737 1.436659 27 S 1.849672 6.553605 7.884462 6.047086 2.793651 28 H 2.996134 7.999728 9.169973 7.516520 4.482873 29 H 2.986460 8.853977 10.134753 8.242428 4.319920 30 H 3.800840 8.533954 9.793200 8.199869 5.062319 31 H 7.917317 3.759555 3.273353 3.213508 7.104156 32 H 4.549422 3.178563 4.555572 3.237103 4.007783 33 H 4.579181 7.641938 8.999006 7.511392 4.975400 34 H 4.637048 9.014801 10.384479 8.708642 5.336163 35 H 2.949797 8.222131 9.614829 7.560186 3.341781 36 H 3.089784 6.824026 8.237494 6.283460 2.886815 37 H 1.094343 7.446788 8.696020 6.530690 2.185102 38 H 1.094533 6.066861 7.231835 5.230497 2.183898 39 H 2.169305 6.468366 7.787350 5.485618 1.095224 40 H 2.616307 6.452545 7.490000 5.213277 2.212311 41 H 3.326602 4.193834 5.141898 3.013645 2.831850 42 H 4.202368 4.068647 5.255801 3.003797 2.802073 43 H 5.466726 9.631606 11.043562 9.189449 5.569264 44 H 9.573475 3.323633 2.036522 4.420353 9.006660 45 H 8.682780 2.641764 2.051218 4.011107 8.181243 46 H 6.332491 8.950849 10.317893 8.638791 5.932545 47 H 6.027064 7.957926 9.304728 7.849069 5.747275 48 H 4.416547 6.323593 7.276053 4.975119 3.165141 49 H 5.298803 4.032085 4.637347 2.666537 4.284082 50 H 8.571379 11.367885 12.695512 11.327382 8.704772 11 12 13 14 15 11 C 0.000000 12 C 1.541532 0.000000 13 C 2.379919 1.545978 0.000000 14 C 7.003238 7.699163 6.749912 0.000000 15 C 8.490026 9.137315 8.147168 1.539688 0.000000 16 N 8.111368 6.663666 6.036366 11.019721 11.954997 17 N 6.694075 7.235530 6.105798 1.458509 2.555819 18 N 6.891017 5.353300 5.161832 11.244898 12.399461 19 N 4.558776 3.029527 3.088421 9.691952 11.001421 20 N 5.893598 4.730485 3.651872 7.950022 8.935877 21 N 3.697952 2.521362 1.450724 7.313711 8.575703 22 O 1.406666 2.421859 2.982217 7.243239 8.777149 23 O 2.386834 1.392565 2.485073 8.864746 10.334578 24 O 9.289054 9.885717 8.781337 2.388623 1.346481 25 O 9.026534 9.682784 8.779564 2.436590 1.210063 26 O 2.402951 2.350352 1.431891 5.465284 6.858645 27 S 4.187871 4.704749 4.280082 4.158458 5.287563 28 H 5.463472 6.022542 6.074446 5.847827 6.652378 29 H 5.437944 6.367171 6.343005 4.811133 5.672220 30 H 6.353864 6.956194 6.647088 4.528760 5.075636 31 H 6.268068 4.790745 5.115875 11.754832 13.057121 32 H 4.872902 4.204630 2.837488 5.845643 6.903847 33 H 6.513025 6.912727 5.953765 2.162017 2.789156 34 H 6.836662 7.556728 6.873793 2.158270 2.621697 35 H 4.722715 5.744608 5.295698 2.867031 4.201407 36 H 4.381728 5.023906 4.152322 2.676929 4.148579 37 H 2.965847 4.103519 4.403987 5.541195 6.847407 38 H 2.745439 3.220293 3.602555 6.321899 7.575973 39 H 2.153208 3.233329 2.976267 4.957145 6.476022 40 H 1.100987 2.200302 3.337659 7.559887 9.012747 41 H 2.183954 1.101730 2.158260 8.019885 9.388089 42 H 2.750561 2.177079 1.097161 6.820346 8.250037 43 H 6.977852 7.864964 7.058311 1.099968 2.113373 44 H 8.900034 7.412730 6.890989 12.026791 12.961109 45 H 8.361840 6.994230 6.190994 10.580215 11.418738 46 H 7.256747 7.857489 6.732434 2.048018 2.863566 47 H 7.164905 7.513846 6.257796 2.050453 2.702127 48 H 1.919344 2.390273 3.149264 8.129591 9.662659 49 H 3.242915 1.922555 2.682065 9.365731 10.794904 50 H 10.194751 10.782253 9.678338 3.231283 1.884146 16 17 18 19 20 16 N 0.000000 17 N 10.256630 0.000000 18 N 2.318435 10.485394 0.000000 19 N 4.163084 8.982994 2.407941 0.000000 20 N 3.078422 7.217760 3.720414 3.589402 0.000000 21 N 4.628269 6.622853 4.039701 2.459148 2.259912 22 O 8.810562 6.783723 7.484268 5.096327 6.631435 23 O 6.824181 8.289786 5.135794 2.745574 5.381579 24 O 12.400727 2.769158 12.926154 11.596355 9.426272 25 O 12.420922 3.647441 12.927756 11.579091 9.443320 26 O 6.865156 5.001476 6.309189 4.388234 4.107171 27 S 8.692993 4.518709 8.538519 6.885355 5.849313 28 H 9.927320 6.586758 9.724442 8.189627 7.437973 29 H 10.971741 5.715817 10.679472 8.904406 8.235078 30 H 10.441235 5.489429 10.524649 9.064169 7.717784 31 H 4.373348 11.025615 2.055682 2.063379 5.120835 32 H 5.203189 5.153117 5.515761 4.515863 2.125449 33 H 9.530748 2.711608 9.939544 8.619884 6.530250 34 H 11.012201 3.396680 11.218727 9.688176 8.017694 35 H 10.498900 3.426670 10.208423 8.301317 7.512491 36 H 9.066201 2.487986 8.927850 7.168227 6.021070 37 H 9.743769 5.869806 9.006622 6.942530 7.139768 38 H 8.247048 6.484272 7.544582 5.667277 5.861076 39 H 8.882470 4.675866 8.119736 5.953126 6.151192 40 H 8.732076 7.428504 7.421632 5.125925 6.653322 41 H 6.366645 7.687914 5.116016 3.007702 4.591226 42 H 6.416281 5.997742 5.492839 3.428719 4.116284 43 H 11.763303 2.068529 11.810773 10.095047 8.685188 44 H 1.009723 11.250031 2.503171 4.711398 4.082979 45 H 1.008768 9.822188 3.238844 4.780774 2.813125 46 H 10.955114 1.017563 11.143361 9.608245 7.958269 47 H 9.815227 1.019460 10.255794 8.958532 6.828949 48 H 8.582910 7.586374 7.060209 4.666448 6.688668 49 H 5.982134 8.725910 4.181792 1.832777 4.887870 50 H 13.086101 3.728878 13.714526 12.455921 10.152259 21 22 23 24 25 21 N 0.000000 22 O 4.401707 0.000000 23 O 3.255546 2.635313 0.000000 24 O 9.174173 9.434614 11.004566 0.000000 25 O 9.158034 9.447665 10.946554 2.259357 0.000000 26 O 2.331869 3.189253 3.597165 7.597978 7.429952 27 S 4.806681 5.151862 6.077480 6.402639 5.445829 28 H 6.505171 6.608936 7.345234 7.937415 6.399642 29 H 7.066868 6.288550 7.647166 6.954462 5.488582 30 H 7.037338 7.323672 8.327791 6.394213 4.688715 31 H 4.490360 6.695740 4.105121 13.637269 13.623679 32 H 2.153594 5.574310 5.211104 7.445369 7.461980 33 H 6.205293 7.139565 8.214353 3.827538 3.019602 34 H 7.378576 7.425707 8.866738 3.942926 2.466027 35 H 6.216223 5.105529 6.929704 5.224706 4.593040 36 H 4.900163 4.743404 6.200599 4.934418 4.811327 37 H 5.434250 3.826513 5.260892 7.924721 7.076367 38 H 4.294936 4.051266 4.504953 8.648374 7.768474 39 H 4.267798 2.356487 4.230032 7.230220 7.100835 40 H 4.518184 2.079536 2.879480 9.908363 9.442028 41 H 2.641190 3.354115 2.083890 10.230270 9.814617 42 H 2.100581 2.805485 2.637229 8.744304 9.007068 43 H 7.805446 7.088254 8.977143 2.841115 2.896067 44 H 5.518810 9.571033 7.442692 13.394398 13.425190 45 H 4.747119 9.083745 7.311905 11.824861 11.863922 46 H 7.316855 7.165475 8.815846 2.666010 4.055068 47 H 6.555089 7.338989 8.577856 2.740189 3.733770 48 H 4.446271 0.977080 2.061485 10.281458 10.353816 49 H 2.991683 3.574447 0.994998 11.434830 11.404838 50 H 10.017344 10.379298 11.926489 0.977263 2.316542 26 27 28 29 30 26 O 0.000000 27 S 2.906456 0.000000 28 H 4.897599 2.391573 0.000000 29 H 5.027842 2.436493 1.797799 0.000000 30 H 5.295186 2.394032 1.780624 1.797727 0.000000 31 H 6.429208 8.847346 9.935532 10.765594 10.946712 32 H 2.596830 4.079961 6.040793 6.516416 6.049511 33 H 4.627796 2.882596 4.500900 4.110048 3.197944 34 H 5.453172 3.104974 4.061314 3.122767 2.509464 35 H 3.941178 2.414779 3.951861 2.674573 3.393572 36 H 2.839917 2.373268 4.643291 3.952932 4.109298 37 H 3.353924 2.428408 3.025789 2.556999 3.849902 38 H 2.768872 2.366874 2.852360 3.422397 4.062421 39 H 2.079700 3.131471 4.972604 4.409386 5.274522 40 H 3.260217 4.432998 5.222976 5.258956 6.346367 41 H 2.705943 4.575600 5.552958 6.190126 6.661368 42 H 2.079118 4.966098 6.925691 6.978221 7.358949 43 H 5.778341 4.482397 6.033841 4.722186 4.812179 44 H 7.791293 9.655594 10.819903 11.905814 11.390512 45 H 6.854575 8.489366 9.775733 10.804904 10.134312 46 H 5.722794 5.435133 7.485030 6.482133 6.382530 47 H 5.223407 4.824784 6.903352 6.249494 5.755514 48 H 3.736459 5.953746 7.357458 7.168859 8.164509 49 H 3.976041 6.540433 7.812121 8.274146 8.790266 50 H 8.477353 7.119466 8.481949 7.527355 6.847706 31 32 33 34 35 31 H 0.000000 32 H 6.448236 0.000000 33 H 10.647913 4.544205 0.000000 34 H 11.715180 6.013128 1.764980 0.000000 35 H 10.310468 5.493149 3.093479 2.522958 0.000000 36 H 9.225704 3.932872 2.542572 3.081958 1.790168 37 H 8.749907 5.593290 5.006142 4.675959 2.778083 38 H 7.418397 4.674087 5.220871 5.360384 3.966869 39 H 7.886712 4.483646 4.853939 5.085043 2.830448 40 H 6.658221 5.708123 7.018315 7.133805 5.025750 41 H 4.664346 4.268522 6.970462 7.603553 6.011734 42 H 5.348559 3.289434 6.327501 7.262725 5.555046 43 H 12.151660 6.560508 3.060397 2.505870 2.619727 44 H 4.478661 6.205855 10.537734 12.013428 11.474973 45 H 5.272286 4.883982 9.050556 10.601669 10.293576 46 H 11.627062 5.940417 3.687606 4.169938 4.054829 47 H 10.977637 4.852889 2.664186 3.760359 4.183385 48 H 6.069011 5.917155 7.963399 8.341784 6.063315 49 H 3.127448 5.106105 8.573052 9.375157 7.600310 50 H 14.492050 8.216853 4.449160 4.459518 6.018238 36 37 38 39 40 36 H 0.000000 37 H 3.496500 0.000000 38 H 4.030338 1.789186 0.000000 39 H 2.454067 2.446468 3.080777 0.000000 40 H 5.027634 2.743070 2.564027 2.833607 0.000000 41 H 5.389021 4.109641 2.817217 3.839193 2.430523 42 H 4.314515 4.982442 4.488020 3.080262 3.820200 43 H 2.947068 5.396857 6.460953 4.863659 7.464798 44 H 10.054182 10.630494 9.103320 9.784976 9.484735 45 H 8.811228 9.771078 8.314883 8.902978 9.026131 46 H 3.274084 6.558123 7.302609 5.197168 8.016217 47 H 3.020228 6.470768 6.850474 5.278904 7.946276 48 H 5.598416 4.666817 4.661388 3.277431 2.477279 49 H 6.718939 5.998756 5.025974 4.972527 3.740916 50 H 5.824567 8.705985 9.415278 8.148269 10.784699 41 42 43 44 45 41 H 0.000000 42 H 3.060142 0.000000 43 H 8.251462 7.069305 0.000000 44 H 7.100572 7.238818 12.765411 0.000000 45 H 6.709874 6.575208 11.387514 1.746882 0.000000 46 H 8.405744 6.481765 2.284392 11.934110 10.529051 47 H 7.908967 6.180022 2.918567 10.804964 9.301171 48 H 3.363492 2.881410 8.010552 9.271722 8.951924 49 H 2.311301 2.874631 9.574505 6.542467 6.543429 50 H 11.083325 9.675072 3.644771 14.075502 12.466186 46 47 48 49 50 46 H 0.000000 47 H 1.624764 0.000000 48 H 7.949739 8.085300 0.000000 49 H 9.279291 8.908788 2.993968 0.000000 50 H 3.628723 3.608163 11.233640 12.343554 0.000000 Framework group C1[X(C15H23N6O5S)] Deg. of freedom 144 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039227 1.456313 2.942512 2 6 0 -5.796178 -0.159574 -0.150486 3 6 0 -1.700274 -1.679255 -0.035330 4 6 0 4.266359 -0.425619 0.469213 5 6 0 3.197702 0.633883 0.197809 6 6 0 0.971214 2.226816 1.163872 7 6 0 -3.800345 -1.905154 0.186240 8 6 0 -5.141697 -2.310209 0.381091 9 6 0 -3.608410 -0.571483 -0.175523 10 6 0 0.314725 2.047650 -0.206134 11 6 0 -0.870149 3.009457 -0.441245 12 6 0 -2.096584 2.093550 -0.258776 13 6 0 -1.538314 0.751216 -0.784632 14 6 0 5.051593 -0.709053 -0.829822 15 6 0 6.254123 -1.608226 -0.489162 16 7 0 -5.475671 -3.561838 0.742622 17 7 0 4.150567 -1.179178 -1.875950 18 7 0 -6.124318 -1.402493 0.202595 19 7 0 -4.571089 0.348782 -0.361938 20 7 0 -2.595982 -2.580379 0.272714 21 7 0 -2.237228 -0.423568 -0.298829 22 8 0 -0.792592 3.465473 -1.769681 23 8 0 -3.162114 2.621897 -0.983159 24 8 0 6.648127 -2.331195 -1.554567 25 8 0 6.795307 -1.643537 0.592561 26 8 0 -0.198304 0.707852 -0.281837 27 16 0 2.015639 0.763972 1.600395 28 1 0 2.369060 1.718225 3.764676 29 1 0 3.589110 2.334777 2.597019 30 1 0 3.725714 0.674771 3.273438 31 1 0 -6.625062 0.530421 -0.286209 32 1 0 -0.633562 -1.844296 -0.080305 33 1 0 3.796770 -1.358905 0.806464 34 1 0 4.971712 -0.116644 1.244014 35 1 0 3.622382 1.627299 0.017928 36 1 0 2.590872 0.331296 -0.661087 37 1 0 1.599464 3.122236 1.197212 38 1 0 0.226274 2.269827 1.964632 39 1 0 1.047598 2.208302 -1.004009 40 1 0 -0.879119 3.847612 0.272610 41 1 0 -2.326794 1.971152 0.811658 42 1 0 -1.525159 0.759637 -1.881682 43 1 0 5.489954 0.236269 -1.182147 44 1 0 -6.452443 -3.807874 0.812793 45 1 0 -4.770071 -4.278059 0.824888 46 1 0 4.608064 -1.133298 -2.783709 47 1 0 3.918909 -2.161340 -1.731068 48 1 0 -1.714187 3.629938 -2.049499 49 1 0 -3.917994 1.985799 -0.864642 50 1 0 7.433000 -2.845765 -1.282102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2712198 0.0762632 0.0669041 368 basis functions, 561 primitive gaussians, 368 cartesian basis functions 105 alpha electrons 105 beta electrons nuclear repulsion energy 2732.1043959943 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 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) (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) SCF Done: E(RPBE+HF-PBE) = -1677.63848157 A.U. after 13 cycles Convg = 0.3377D-08 -V/T = 2.0087 S**2 = 0.0000 NROrb= 368 NOA= 105 NOB= 105 NVA= 263 NVB= 263 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 C Isotropic = 181.6118 Anisotropy = 40.9804 XX= 180.0393 YX= 9.2368 ZX= 17.8684 XY= 11.0072 YY= 174.7615 ZY= 12.3284 XZ= 16.4806 YZ= 8.2624 ZZ= 190.0345 Eigenvalues: 166.0060 169.8972 208.9320 2 C Isotropic = 70.8428 Anisotropy = 121.7054 XX= 25.5092 YX= 25.2285 ZX= 1.2049 XY= 38.2919 YY= 42.4303 ZY= 27.0876 XZ= -2.8264 YZ= 28.0988 ZZ= 144.5888 Eigenvalues: -1.0911 61.6398 151.9797 3 C Isotropic = 86.0365 Anisotropy = 77.7467 XX= 52.3375 YX= 46.9895 ZX= -5.4196 XY= 36.6087 YY= 73.2562 ZY= 16.1936 XZ= 5.6602 YZ= 14.4432 ZZ= 132.5158 Eigenvalues: 18.9309 101.3110 137.8676 4 C Isotropic = 178.9037 Anisotropy = 25.5522 XX= 181.8175 YX= -12.2342 ZX= -13.0179 XY= -11.2828 YY= 173.3397 ZY= 4.3138 XZ= -4.0825 YZ= 3.1655 ZZ= 181.5539 Eigenvalues: 164.8230 175.9496 195.9385 5 C Isotropic = 165.6852 Anisotropy = 45.7645 XX= 170.4545 YX= -13.6022 ZX= -26.5964 XY= -10.4954 YY= 152.7351 ZY= -2.5681 XZ= -19.1157 YZ= -1.2881 ZZ= 173.8661 Eigenvalues: 140.3384 160.5224 196.1949 6 C Isotropic = 156.6038 Anisotropy = 45.8935 XX= 151.1292 YX= -17.4481 ZX= 23.4919 XY= -22.5884 YY= 167.1012 ZY= 0.1208 XZ= 29.9602 YZ= 5.6976 ZZ= 151.5810 Eigenvalues: 118.8537 163.7582 187.1994 7 C Isotropic = 99.9398 Anisotropy = 90.9397 XX= 67.6371 YX= -1.7849 ZX= 7.8412 XY= 6.5202 YY= 77.0814 ZY= 21.5121 XZ= 3.4524 YZ= 19.5433 ZZ= 155.1011 Eigenvalues: 67.0637 72.1895 160.5663 8 C Isotropic = 70.5769 Anisotropy = 132.0548 XX= 30.4650 YX= 14.9544 ZX= 4.4826 XY= -12.6582 YY= 31.9102 ZY= 33.8419 XZ= 11.8266 YZ= 32.5605 ZZ= 149.3555 Eigenvalues: 23.0399 30.0774 158.6134 9 C Isotropic = 75.3791 Anisotropy = 107.2792 XX= 16.9372 YX= -15.6109 ZX= 13.2128 XY= 5.3745 YY= 70.7860 ZY= 20.9780 XZ= 7.2640 YZ= 28.1125 ZZ= 138.4140 Eigenvalues: 15.0798 64.1590 146.8985 10 C Isotropic = 133.2393 Anisotropy = 47.6630 XX= 130.1039 YX= 6.9921 ZX= 3.0015 XY= 2.4497 YY= 164.3752 ZY= -2.2490 XZ= 6.6150 YZ= 1.4535 ZZ= 105.2388 Eigenvalues: 104.3147 130.3885 165.0147 11 C Isotropic = 136.9499 Anisotropy = 24.0397 XX= 135.2644 YX= -4.9134 ZX= 6.7524 XY= -3.4880 YY= 136.1614 ZY= -12.1828 XZ= -1.2427 YZ= -15.3274 ZZ= 139.4239 Eigenvalues: 123.7798 134.0936 152.9764 12 C Isotropic = 135.9151 Anisotropy = 39.3334 XX= 150.8299 YX= -15.0756 ZX= 15.8106 XY= -11.4407 YY= 144.4741 ZY= 4.2790 XZ= 7.3187 YZ= 4.9297 ZZ= 112.4412 Eigenvalues: 107.3643 138.2435 162.1373 13 C Isotropic = 120.6533 Anisotropy = 40.4003 XX= 145.1629 YX= -1.0174 ZX= 5.2198 XY= -5.6106 YY= 118.8726 ZY= 3.2821 XZ= 16.2943 YZ= 12.4951 ZZ= 97.9243 Eigenvalues: 92.8646 121.5084 147.5868 14 C Isotropic = 154.9771 Anisotropy = 27.3694 XX= 168.1771 YX= -9.9473 ZX= 5.1754 XY= -15.2485 YY= 141.7110 ZY= 12.9831 XZ= 4.4762 YZ= 12.9426 ZZ= 155.0432 Eigenvalues: 129.2571 162.4508 173.2233 15 C Isotropic = 50.6302 Anisotropy = 84.1011 XX= 47.8789 YX= 54.3537 ZX= 13.0690 XY= 62.8065 YY= 43.8405 ZY= -27.3444 XZ= 37.6600 YZ= -48.5298 ZZ= 60.1711 Eigenvalues: -34.2269 79.4198 106.6976 16 N Isotropic = 195.0652 Anisotropy = 61.0889 XX= 152.5418 YX= 24.3451 ZX= -2.4545 XY= 40.7681 YY= 220.6540 ZY= -5.1144 XZ= -6.7412 YZ= -6.3373 ZZ= 211.9999 Eigenvalues: 139.4204 209.9842 235.7911 17 N Isotropic = 247.3314 Anisotropy = 29.1744 XX= 244.0683 YX= 20.4543 ZX= 1.2734 XY= 22.3792 YY= 246.4076 ZY= 4.1567 XZ= -1.9042 YZ= -0.2588 ZZ= 251.5185 Eigenvalues: 223.7007 251.5126 266.7810 18 N Isotropic = 41.6403 Anisotropy = 355.4482 XX= -23.8005 YX= 24.6291 ZX= 12.5887 XY= 22.3137 YY= -100.9779 ZY= 100.0603 XZ= 10.3135 YZ= 105.5842 ZZ= 249.6992 Eigenvalues: -132.4793 -21.2056 278.6058 19 N Isotropic = 75.8119 Anisotropy = 303.8024 XX= -43.0069 YX= 14.3903 ZX= 16.7377 XY= 33.0861 YY= 11.5029 ZY= 69.6186 XZ= 16.9623 YZ= 68.0405 ZZ= 258.9398 Eigenvalues: -52.1827 1.2716 278.3468 20 N Isotropic = 32.0060 Anisotropy = 355.9225 XX= -171.9014 YX= 13.3228 ZX= 31.1145 XY= 10.3121 YY= 17.0449 ZY= 67.6976 XZ= 32.5565 YZ= 58.0333 ZZ= 250.8746 Eigenvalues: -174.5612 1.2916 269.2877 21 N Isotropic = 126.2186 Anisotropy = 82.7359 XX= 101.5917 YX= -11.8780 ZX= 13.9212 XY= -31.4675 YY= 104.0830 ZY= 23.5397 XZ= 28.6158 YZ= 15.9140 ZZ= 172.9812 Eigenvalues: 72.7350 124.5449 181.3759 22 O Isotropic = 318.4796 Anisotropy = 77.4380 XX= 360.8333 YX= -21.9137 ZX= 8.0619 XY= -30.7115 YY= 295.3643 ZY= 11.2357 XZ= -9.5882 YZ= -11.2241 ZZ= 299.2413 Eigenvalues: 286.0953 299.2386 370.1050 23 O Isotropic = 319.6618 Anisotropy = 47.6474 XX= 336.1158 YX= 13.8793 ZX= 4.6127 XY= -1.0630 YY= 337.6039 ZY= -16.4407 XZ= -46.0708 YZ= -7.4107 ZZ= 285.2655 Eigenvalues: 276.5011 331.0575 351.4267 24 O Isotropic = 160.7521 Anisotropy = 154.7605 XX= 115.3573 YX= 56.7936 ZX= -61.5782 XY= 32.6883 YY= 198.5428 ZY= 18.9944 XZ= -156.9530 YZ= 103.0123 ZZ= 168.3562 Eigenvalues: 2.1520 216.1786 263.9258 25 O Isotropic = -62.5462 Anisotropy = 563.2065 XX= -2.9591 YX= 219.4481 ZX= -102.3124 XY= 237.2241 YY= 81.1116 ZY= -100.6241 XZ= -98.6334 YZ= -136.2333 ZZ= -265.7910 Eigenvalues: -307.4829 -193.0805 312.9248 26 O Isotropic = 285.6951 Anisotropy = 76.8623 XX= 305.8695 YX= 6.5420 ZX= 32.0060 XY= 3.5449 YY= 336.0431 ZY= 2.0497 XZ= 62.2322 YZ= -21.2273 ZZ= 215.1727 Eigenvalues: 194.3021 325.8466 336.9366 27 S Isotropic = 482.6147 Anisotropy = 94.3389 XX= 510.0365 YX= -54.0504 ZX= 13.4186 XY= -68.4379 YY= 427.3895 ZY= 4.1498 XZ= -12.6058 YZ= 38.9236 ZZ= 510.4179 Eigenvalues: 391.7072 510.6296 545.5072 28 H Isotropic = 29.1915 Anisotropy = 12.9387 XX= 26.7185 YX= -1.1514 ZX= -1.9283 XY= -0.9426 YY= 24.4854 ZY= 3.6552 XZ= -1.4117 YZ= 3.9847 ZZ= 36.3704 Eigenvalues: 23.2742 26.4830 37.8172 29 H Isotropic = 29.4512 Anisotropy = 10.9512 XX= 29.7005 YX= 5.4474 ZX= 1.6085 XY= 5.2629 YY= 31.4857 ZY= 1.3930 XZ= 2.4582 YZ= 2.0890 ZZ= 27.1674 Eigenvalues: 25.0421 26.5595 36.7520 30 H Isotropic = 28.8175 Anisotropy = 12.4001 XX= 29.7036 YX= -4.5338 ZX= 5.0368 XY= -4.7196 YY= 26.3261 ZY= -1.4488 XZ= 5.5723 YZ= -1.3635 ZZ= 30.4229 Eigenvalues: 22.4364 26.9320 37.0842 31 H Isotropic = 23.1763 Anisotropy = 7.1147 XX= 27.7369 YX= -0.7946 ZX= -0.2405 XY= -0.8395 YY= 24.1881 ZY= -1.7671 XZ= -0.1787 YZ= -1.8373 ZZ= 17.6039 Eigenvalues: 17.1273 24.4822 27.9194 32 H Isotropic = 24.5505 Anisotropy = 5.1977 XX= 27.8272 YX= -1.0187 ZX= 0.3093 XY= 1.6891 YY= 27.4129 ZY= -0.7440 XZ= 0.1562 YZ= -0.5763 ZZ= 18.4114 Eigenvalues: 18.3563 27.2795 28.0156 33 H Isotropic = 30.3166 Anisotropy = 6.0391 XX= 29.3546 YX= -1.1993 ZX= -3.0493 XY= -0.9535 YY= 33.5671 ZY= -2.1540 XZ= -3.0869 YZ= -2.2722 ZZ= 28.0282 Eigenvalues: 24.8865 31.7207 34.3427 34 H Isotropic = 29.1198 Anisotropy = 9.4365 XX= 32.6751 YX= -3.3066 ZX= 3.3906 XY= -3.4943 YY= 24.3426 ZY= 4.0102 XZ= 4.0240 YZ= 4.0948 ZZ= 30.3417 Eigenvalues: 20.4494 31.4992 35.4108 35 H Isotropic = 29.0944 Anisotropy = 6.5579 XX= 29.5506 YX= 0.5016 ZX= -3.5378 XY= 0.2123 YY= 31.5449 ZY= -1.7701 XZ= -4.3488 YZ= -2.5101 ZZ= 26.1876 Eigenvalues: 23.2679 30.5488 33.4663 36 H Isotropic = 26.8649 Anisotropy = 8.1887 XX= 29.7025 YX= -4.3073 ZX= 0.9631 XY= -4.4963 YY= 21.0800 ZY= 4.0010 XZ= 0.6910 YZ= 4.6663 ZZ= 29.8123 Eigenvalues: 17.6863 30.5845 32.3241 37 H Isotropic = 28.7679 Anisotropy = 8.2349 XX= 28.0596 YX= 0.3295 ZX= 3.4487 XY= 1.6593 YY= 33.6617 ZY= 0.5456 XZ= 4.4663 YZ= 1.7182 ZZ= 24.5825 Eigenvalues: 21.9842 30.0617 34.2579 38 H Isotropic = 28.4990 Anisotropy = 7.4679 XX= 30.7972 YX= -3.8583 ZX= -0.5502 XY= -4.2523 YY= 24.8641 ZY= 2.2446 XZ= -0.3525 YZ= 2.3351 ZZ= 29.8357 Eigenvalues: 22.3433 29.6761 33.4776 39 H Isotropic = 27.2722 Anisotropy = 5.8534 XX= 30.7574 YX= -0.0230 ZX= -1.0139 XY= 0.6580 YY= 24.6069 ZY= -3.8741 XZ= -0.8463 YZ= -2.8948 ZZ= 26.4523 Eigenvalues: 22.0103 28.6318 31.1744 40 H Isotropic = 27.7830 Anisotropy = 7.3597 XX= 24.4494 YX= -0.8147 ZX= 1.3035 XY= -1.2918 YY= 30.3342 ZY= 2.1983 XZ= 2.0382 YZ= 4.0273 ZZ= 28.5655 Eigenvalues: 23.1729 27.4868 32.6895 41 H Isotropic = 27.7412 Anisotropy = 2.9715 XX= 29.3960 YX= -0.4553 ZX= 0.1906 XY= 0.2225 YY= 26.0502 ZY= -0.0449 XZ= -1.6044 YZ= 1.9897 ZZ= 27.7775 Eigenvalues: 25.6040 27.8975 29.7222 42 H Isotropic = 26.1951 Anisotropy = 3.6054 XX= 25.2320 YX= 1.7100 ZX= 0.8287 XY= 2.1088 YY= 24.8199 ZY= 0.9064 XZ= -0.3900 YZ= -1.8973 ZZ= 28.5333 Eigenvalues: 23.0570 26.9296 28.5987 43 H Isotropic = 28.4522 Anisotropy = 6.4179 XX= 29.3264 YX= 3.0369 ZX= -2.5248 XY= 2.0240 YY= 29.2624 ZY= -0.8790 XZ= -2.5991 YZ= -0.3745 ZZ= 26.7678 Eigenvalues: 24.9868 27.6390 32.7308 44 H Isotropic = 26.9312 Anisotropy = 15.4811 XX= 33.9946 YX= 4.5792 ZX= -1.6936 XY= 6.8155 YY= 25.9797 ZY= -1.5121 XZ= -1.9376 YZ= -1.1152 ZZ= 20.8193 Eigenvalues: 20.4784 23.0633 37.2519 45 H Isotropic = 26.3931 Anisotropy = 13.0373 XX= 28.4133 YX= -3.5535 ZX= 0.1097 XY= -3.6796 YY= 32.5852 ZY= -3.1325 XZ= -0.0643 YZ= -2.8794 ZZ= 18.1808 Eigenvalues: 17.5317 26.5629 35.0846 46 H Isotropic = 30.4117 Anisotropy = 17.1863 XX= 27.0177 YX= 0.6459 ZX= -4.0460 XY= -0.2344 YY= 23.6329 ZY= 0.1269 XZ= -4.6867 YZ= 0.2816 ZZ= 40.5843 Eigenvalues: 23.6014 25.7644 41.8692 47 H Isotropic = 31.3925 Anisotropy = 13.6906 XX= 28.4759 YX= 5.2122 ZX= 0.3095 XY= 4.5403 YY= 38.2430 ZY= 1.6980 XZ= 0.5260 YZ= 1.9360 ZZ= 27.4588 Eigenvalues: 26.3484 27.3097 40.5196 48 H Isotropic = 28.9045 Anisotropy = 19.7519 XX= 38.5993 YX= -2.3777 ZX= 5.9870 XY= -2.5679 YY= 22.8261 ZY= -9.2053 XZ= 4.9815 YZ= -6.8239 ZZ= 25.2882 Eigenvalues: 15.8102 28.8309 42.0725 49 H Isotropic = 23.9143 Anisotropy = 30.5237 XX= 34.6607 YX= 11.7612 ZX= -0.4759 XY= 11.8307 YY= 28.5294 ZY= -5.7827 XZ= -0.2600 YZ= -6.6413 ZZ= 8.5528 Eigenvalues: 6.4129 21.0665 44.2635 50 H Isotropic = 25.7867 Anisotropy = 14.4923 XX= 30.0598 YX= -5.4507 ZX= -1.7323 XY= -6.3840 YY= 27.8625 ZY= -0.3200 XZ= -4.2850 YZ= 1.6075 ZZ= 19.4378 Eigenvalues: 18.5246 23.3873 35.4482 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.78671 -19.27393 -19.27145 -19.21916 -19.20955 Alpha occ. eigenvalues -- -19.20262 -14.49696 -14.42841 -14.42391 -14.41878 Alpha occ. eigenvalues -- -14.41272 -14.40022 -10.41704 -10.39215 -10.38703 Alpha occ. eigenvalues -- -10.38369 -10.38041 -10.37548 -10.36074 -10.35356 Alpha occ. eigenvalues -- -10.35239 -10.34802 -10.34487 -10.34468 -10.33628 Alpha occ. eigenvalues -- -10.32845 -10.30189 -8.23932 -6.17050 -6.17014 Alpha occ. eigenvalues -- -6.16372 -1.25529 -1.23622 -1.17720 -1.16962 Alpha occ. eigenvalues -- -1.16555 -1.13773 -1.11659 -1.06641 -1.06388 Alpha occ. eigenvalues -- -1.04380 -1.03220 -0.99008 -0.96195 -0.94118 Alpha occ. eigenvalues -- -0.90598 -0.89123 -0.87924 -0.86045 -0.81677 Alpha occ. eigenvalues -- -0.78725 -0.78057 -0.77128 -0.76113 -0.73350 Alpha occ. eigenvalues -- -0.72604 -0.71176 -0.69410 -0.66819 -0.66760 Alpha occ. eigenvalues -- -0.66523 -0.65464 -0.64779 -0.64325 -0.63267 Alpha occ. eigenvalues -- -0.62487 -0.62319 -0.61539 -0.60932 -0.60271 Alpha occ. eigenvalues -- -0.59959 -0.58951 -0.58826 -0.57617 -0.57327 Alpha occ. eigenvalues -- -0.57133 -0.56689 -0.56130 -0.54926 -0.54781 Alpha occ. eigenvalues -- -0.54088 -0.53236 -0.52968 -0.52184 -0.50730 Alpha occ. eigenvalues -- -0.50224 -0.50037 -0.49717 -0.48737 -0.48310 Alpha occ. eigenvalues -- -0.46627 -0.46204 -0.43128 -0.42655 -0.42018 Alpha occ. eigenvalues -- -0.41213 -0.40681 -0.39124 -0.37763 -0.37572 Alpha occ. eigenvalues -- -0.37200 -0.36048 -0.35225 -0.34413 -0.31662 Alpha virt. eigenvalues -- -0.14240 -0.13711 -0.10266 -0.09418 -0.08862 Alpha virt. eigenvalues -- -0.07381 -0.04435 -0.03984 -0.02089 -0.01237 Alpha virt. eigenvalues -- -0.00664 0.00184 0.00901 0.01313 0.02078 Alpha virt. eigenvalues -- 0.03020 0.03433 0.03899 0.04688 0.05007 Alpha virt. eigenvalues -- 0.05086 0.06375 0.06663 0.06928 0.07439 Alpha virt. eigenvalues -- 0.08318 0.09208 0.09248 0.09571 0.09726 Alpha virt. eigenvalues -- 0.10723 0.10839 0.11576 0.12074 0.12537 Alpha virt. eigenvalues -- 0.13064 0.13673 0.15158 0.15356 0.16269 Alpha virt. eigenvalues -- 0.17041 0.17177 0.19068 0.19780 0.20624 Alpha virt. eigenvalues -- 0.21074 0.22384 0.24434 0.26606 0.27580 Alpha virt. eigenvalues -- 0.28828 0.32117 0.33070 0.33588 0.34688 Alpha virt. eigenvalues -- 0.36202 0.37605 0.37768 0.39420 0.42272 Alpha virt. eigenvalues -- 0.43799 0.46754 0.47999 0.54409 0.55336 Alpha virt. eigenvalues -- 0.56656 0.57286 0.57869 0.58568 0.59403 Alpha virt. eigenvalues -- 0.60047 0.61594 0.61785 0.62779 0.63200 Alpha virt. eigenvalues -- 0.63476 0.64358 0.66050 0.66228 0.66771 Alpha virt. eigenvalues -- 0.67391 0.68026 0.68058 0.70798 0.71080 Alpha virt. eigenvalues -- 0.71451 0.71571 0.72257 0.73332 0.73765 Alpha virt. eigenvalues -- 0.75171 0.75847 0.76433 0.77175 0.77705 Alpha virt. eigenvalues -- 0.79091 0.79816 0.81204 0.81424 0.81816 Alpha virt. eigenvalues -- 0.82309 0.84025 0.84930 0.85593 0.86079 Alpha virt. eigenvalues -- 0.86515 0.87382 0.88600 0.89503 0.90096 Alpha virt. eigenvalues -- 0.90790 0.91185 0.91544 0.92679 0.94303 Alpha virt. eigenvalues -- 0.94619 0.95175 0.96207 0.96957 0.98785 Alpha virt. eigenvalues -- 0.98894 0.99343 1.00199 1.01376 1.01664 Alpha virt. eigenvalues -- 1.02219 1.03134 1.04119 1.05207 1.07390 Alpha virt. eigenvalues -- 1.07766 1.08805 1.10071 1.11342 1.13309 Alpha virt. eigenvalues -- 1.15029 1.15833 1.16993 1.18892 1.19625 Alpha virt. eigenvalues -- 1.20848 1.23091 1.23589 1.25931 1.29320 Alpha virt. eigenvalues -- 1.29864 1.31076 1.32105 1.35264 1.35383 Alpha virt. eigenvalues -- 1.35989 1.40129 1.42288 1.45081 1.45863 Alpha virt. eigenvalues -- 1.50346 1.50826 1.51959 1.52690 1.52897 Alpha virt. eigenvalues -- 1.56338 1.57173 1.57877 1.58870 1.61126 Alpha virt. eigenvalues -- 1.61742 1.62770 1.66033 1.68084 1.69476 Alpha virt. eigenvalues -- 1.72932 1.73740 1.78378 1.80616 1.81384 Alpha virt. eigenvalues -- 1.82211 1.83817 1.84764 1.86118 1.86325 Alpha virt. eigenvalues -- 1.87027 1.87692 1.89269 1.90292 1.91859 Alpha virt. eigenvalues -- 1.94075 1.96671 1.98123 1.99047 1.99983 Alpha virt. eigenvalues -- 2.01612 2.02496 2.03708 2.04644 2.05500 Alpha virt. eigenvalues -- 2.07066 2.08290 2.09426 2.09727 2.09892 Alpha virt. eigenvalues -- 2.11085 2.12013 2.12437 2.13994 2.15120 Alpha virt. eigenvalues -- 2.16905 2.17785 2.18229 2.18839 2.22453 Alpha virt. eigenvalues -- 2.23782 2.25565 2.27535 2.30311 2.31048 Alpha virt. eigenvalues -- 2.33034 2.34300 2.35203 2.35382 2.35639 Alpha virt. eigenvalues -- 2.38530 2.40137 2.41609 2.42349 2.43316 Alpha virt. eigenvalues -- 2.44770 2.46045 2.48680 2.49577 2.50245 Alpha virt. eigenvalues -- 2.50663 2.52271 2.52896 2.53653 2.54229 Alpha virt. eigenvalues -- 2.54880 2.58879 2.59637 2.61626 2.64644 Alpha virt. eigenvalues -- 2.66183 2.66889 2.67297 2.67968 2.68972 Alpha virt. eigenvalues -- 2.71311 2.73361 2.74012 2.75679 2.79151 Alpha virt. eigenvalues -- 2.82838 2.83679 2.85042 2.89028 2.94214 Alpha virt. eigenvalues -- 3.07033 3.12383 3.20399 3.22723 3.30901 Alpha virt. eigenvalues -- 3.35645 3.48327 3.58399 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.631723 2 C 0.326502 3 C 0.402093 4 C -0.311666 5 C -0.513342 6 C -0.503650 7 C 0.147834 8 C 0.652459 9 C 0.720815 10 C 0.055923 11 C 0.053579 12 C 0.057421 13 C 0.352662 14 C -0.166869 15 C 0.682063 16 N -0.619020 17 N -0.493166 18 N -0.634122 19 N -0.717050 20 N -0.597478 21 N -0.861533 22 O -0.480646 23 O -0.515621 24 O -0.473042 25 O -0.484584 26 O -0.540247 27 S 0.673147 28 H 0.240924 29 H 0.226812 30 H 0.248002 31 H 0.202732 32 H 0.191905 33 H 0.201681 34 H 0.208439 35 H 0.221313 36 H 0.276139 37 H 0.235843 38 H 0.245187 39 H 0.226540 40 H 0.174905 41 H 0.171161 42 H 0.224744 43 H 0.235509 44 H 0.271363 45 H 0.269287 46 H 0.229974 47 H 0.212900 48 H 0.290272 49 H 0.307016 50 H 0.306615 Sum of Mulliken charges= 1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.084015 2 C 0.529234 3 C 0.593999 4 C 0.098454 5 C -0.015889 6 C -0.022620 7 C 0.147834 8 C 0.652459 9 C 0.720815 10 C 0.282463 11 C 0.228484 12 C 0.228582 13 C 0.577406 14 C 0.068640 15 C 0.682063 16 N -0.078371 17 N -0.050292 18 N -0.634122 19 N -0.717050 20 N -0.597478 21 N -0.861533 22 O -0.190375 23 O -0.208605 24 O -0.166427 25 O -0.484584 26 O -0.540247 27 S 0.673147 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 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 Sum of Mulliken charges= 1.00000 Electronic spatial extent (au): = 15548.8606 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.3170 Y= 1.4673 Z= 4.2751 Tot= 10.3554 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C15H23N6O5S1(1+)\MILO\22-Oct-20 06\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\S_adenosyl_L_ methionine_3321\\1,1\C,0,0.5724677652,4.4336853939,0.1756190172\C,0,-2 .8190915154,-3.6209695853,-3.5475473501\C,0,-1.8479086055,-1.507985299 1,0.1526176237\C,0,1.5169315861,2.7844521814,2.923845751\C,0,1.8243004 345,2.2353054963,1.530220117\C,0,1.1413353243,2.0732165118,-1.28673770 25\C,0,-3.1435381854,-2.6587826929,-1.0751572247\C,0,-4.1660721588,-3. 4259618178,-1.6810626599\C,0,-1.9984512742,-2.4466620554,-1.8433824384 \C,0,1.5531926247,0.6004679485,-1.2495779717\C,0,1.7210966197,-0.01789 33637,-2.6544667217\C,0,0.4441330573,-0.8673018581,-2.8100022034\C,0,0 .2030790525,-1.3013905967,-1.3459293897\C,0,2.5198354724,2.1977100263, 3.9408694024\C,0,2.3346044999,2.9233966457,5.2861230849\N,0,-5.3288958 766,-3.7003949759,-1.0635309629\N,0,2.4330253453,0.741889078,3.9581367 197\N,0,-3.9684735952,-3.8958602604,-2.9306636965\N,0,-1.7785042686,-2 .9071244031,-3.0875635203\N,0,-3.032371776,-2.0611859418,0.1675880914\ N,0,-1.1653706233,-1.6790929252,-1.047118474\O,0,2.8587094295,-0.84469 43732,-2.6236904417\O,0,0.7009392162,-1.9026149012,-3.7052197778\O,0,2 .7306925,2.1568444989,6.319816655\O,0,1.9105215903,4.0508953638,5.4008 043929\O,0,0.5173146462,-0.1343745,-0.5780482126\S,0,0.4698314918,2.62 03348493,0.3475912498\H,0,-0.0949664039,4.7244186955,-0.6390464698\H,0 ,1.5980525786,4.7457801168,-0.0346372148\H,0,0.216012277,4.8762867631, 1.1076219134\H,0,-2.7086252704,-4.0271603025,-4.5497290953\H,0,-1.4053 76353,-0.9501502139,0.9650959776\H,0,0.5012658336,2.4989414493,3.22745 88017\H,0,1.5752776528,3.874537594,2.9640441697\H,0,2.7588823409,2.629 0521389,1.116569979\H,0,1.8694061705,1.1425893263,1.5681898541\H,0,1.9 827061201,2.721876611,-1.5492656518\H,0,0.3145968433,2.2424957154,-1.9 837676546\H,0,2.4989998999,0.4825925296,-0.7100684178\H,0,1.7995032295 ,0.7461508648,-3.4433025571\H,0,-0.4014684607,-0.2333810373,-3.1213067 79\H,0,0.8888168336,-2.1166269679,-1.0834117265\H,0,3.5371009383,2.456 5540939,3.612084034\H,0,-5.998998882,-4.2994571019,-1.5235600992\H,0,- 5.4826455625,-3.4153626205,-0.1081621976\H,0,3.2413433976,0.344975357, 4.4319679539\H,0,1.6206043012,0.4402681012,4.4950687085\H,0,2.68580827 03,-1.5603524282,-3.2660484193\H,0,-0.1343490624,-2.4414108811,-3.7500 855571\H,0,2.6239777607,2.6882402928,7.1330044189\\Version=IA64L-G03Re vC.02\State=1-A\HF=-1677.6384816\RMSD=3.377e-09\Dipole=1.1041301,3.615 8796,1.5182088\PG=C01 [X(C15H23N6O5S1)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 3 minutes 17.1 seconds. File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 22 03:24:49 2006.