Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32394.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 32395. 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 21-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) --------------------------------- -------- FMN_3361 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -3.0589 0.2746 -6.186 O -2.2457 -0.0799 -5.0341 O -2.5071 -0.3322 -7.3687 O -4.4084 -0.194 -5.9771 O -3.0354 -0.2238 -0.9485 O -0.1085 0.0929 -3.2002 O 0.607 0.0575 -0.5753 O -3.0757 1.7049 -6.3628 O -2.328 -4.3661 2.3076 O 2.0483 -4.5125 2.1069 N -0.1079 -0.4504 2.0806 N -0.124 -4.4408 2.1999 N -1.2285 -2.474 2.2681 N 2.1804 -1.7649 2.3709 C -1.7197 0.1863 -1.3314 C -1.4194 -0.2923 -2.7819 C -0.7326 -0.3335 -0.2633 C -2.4579 0.2913 -3.7658 C -1.0699 0.1101 1.1955 C 2.0683 3.8383 3.1595 C 4.8217 2.2428 3.0434 C -1.2572 -3.7816 2.2768 C -0.1292 -1.7787 2.2502 C 1.0409 -3.8249 2.1932 C 1.0896 -2.4535 2.2766 C 0.9906 0.2773 2.4434 C 2.2211 -0.4308 2.4863 C 2.234 2.3769 2.9198 C 3.4647 1.6583 2.873 C 1.0275 1.665 2.7109 C 3.4343 0.2579 2.6578 H -5.0823 0.1668 -6.4105 H -1.6897 -0.1282 -7.6226 H -3.0121 -1.2046 -0.9472 H 0.0484 -0.3645 -4.0531 H 0.6153 1.0363 -0.5299 H -0.1507 -5.3734 2.1404 H -1.6978 1.2793 -1.3045 H -1.4583 -1.3859 -2.8152 H -0.7499 -1.4248 -0.3313 H -2.4235 1.383 -3.6822 H -3.4499 -0.0463 -3.4479 H -2.0863 -0.1795 1.4803 H -1.1183 1.2 1.1849 H 1.6105 4.3067 2.285 H 1.4128 4.0034 4.0174 H 2.9772 4.3939 3.3664 H 5.4141 2.0781 2.1415 H 5.3266 1.7614 3.8835 H 4.8564 3.3101 3.2411 H 0.1411 2.1741 2.7526 H 4.302 -0.286 2.6261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4539 estimate D2E/DX2 ! ! R2 R(1,3) 1.4393 estimate D2E/DX2 ! ! R3 R(1,4) 1.4437 estimate D2E/DX2 ! ! R4 R(1,8) 1.4413 estimate D2E/DX2 ! ! R5 R(2,18) 1.3384 estimate D2E/DX2 ! ! R6 R(3,33) 0.8799 estimate D2E/DX2 ! ! R7 R(4,32) 0.8787 estimate D2E/DX2 ! ! R8 R(5,15) 1.4303 estimate D2E/DX2 ! ! R9 R(5,34) 0.9811 estimate D2E/DX2 ! ! R10 R(6,16) 1.4289 estimate D2E/DX2 ! ! R11 R(6,35) 0.9804 estimate D2E/DX2 ! ! R12 R(7,17) 1.4299 estimate D2E/DX2 ! ! R13 R(7,36) 0.9799 estimate D2E/DX2 ! ! R14 R(9,22) 1.2203 estimate D2E/DX2 ! ! R15 R(10,24) 1.2227 estimate D2E/DX2 ! ! R16 R(11,19) 1.4223 estimate D2E/DX2 ! ! R17 R(11,23) 1.3393 estimate D2E/DX2 ! ! R18 R(11,26) 1.3667 estimate D2E/DX2 ! ! R19 R(12,22) 1.3132 estimate D2E/DX2 ! ! R20 R(12,24) 1.3177 estimate D2E/DX2 ! ! R21 R(12,37) 0.9349 estimate D2E/DX2 ! ! R22 R(13,22) 1.3079 estimate D2E/DX2 ! ! R23 R(13,23) 1.3009 estimate D2E/DX2 ! ! R24 R(14,25) 1.2934 estimate D2E/DX2 ! ! R25 R(14,27) 1.3397 estimate D2E/DX2 ! ! R26 R(15,16) 1.5567 estimate D2E/DX2 ! ! R27 R(15,17) 1.5445 estimate D2E/DX2 ! ! R28 R(15,38) 1.0936 estimate D2E/DX2 ! ! R29 R(16,18) 1.545 estimate D2E/DX2 ! ! R30 R(16,39) 1.0948 estimate D2E/DX2 ! ! R31 R(17,19) 1.5616 estimate D2E/DX2 ! ! R32 R(17,40) 1.0936 estimate D2E/DX2 ! ! R33 R(18,41) 1.0954 estimate D2E/DX2 ! ! R34 R(18,42) 1.095 estimate D2E/DX2 ! ! R35 R(19,43) 1.0946 estimate D2E/DX2 ! ! R36 R(19,44) 1.091 estimate D2E/DX2 ! ! R37 R(20,28) 1.4902 estimate D2E/DX2 ! ! R38 R(20,45) 1.0926 estimate D2E/DX2 ! ! R39 R(20,46) 1.0922 estimate D2E/DX2 ! ! R40 R(20,47) 1.0852 estimate D2E/DX2 ! ! R41 R(21,29) 1.4873 estimate D2E/DX2 ! ! R42 R(21,48) 1.0916 estimate D2E/DX2 ! ! R43 R(21,49) 1.092 estimate D2E/DX2 ! ! R44 R(21,50) 1.086 estimate D2E/DX2 ! ! R45 R(23,25) 1.3934 estimate D2E/DX2 ! ! R46 R(24,25) 1.3748 estimate D2E/DX2 ! ! R47 R(26,27) 1.4203 estimate D2E/DX2 ! ! R48 R(26,30) 1.4137 estimate D2E/DX2 ! ! R49 R(27,31) 1.4056 estimate D2E/DX2 ! ! R50 R(28,29) 1.4259 estimate D2E/DX2 ! ! R51 R(28,30) 1.4164 estimate D2E/DX2 ! ! R52 R(29,31) 1.4172 estimate D2E/DX2 ! ! R53 R(30,51) 1.023 estimate D2E/DX2 ! ! R54 R(31,52) 1.0246 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5003 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2102 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.223 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9028 estimate D2E/DX2 ! ! A5 A(3,1,8) 108.7875 estimate D2E/DX2 ! ! A6 A(4,1,8) 109.2054 estimate D2E/DX2 ! ! A7 A(1,2,18) 126.4746 estimate D2E/DX2 ! ! A8 A(1,3,33) 119.7047 estimate D2E/DX2 ! ! A9 A(1,4,32) 120.8116 estimate D2E/DX2 ! ! A10 A(15,5,34) 105.3755 estimate D2E/DX2 ! ! A11 A(16,6,35) 106.0041 estimate D2E/DX2 ! ! A12 A(17,7,36) 105.7213 estimate D2E/DX2 ! ! A13 A(19,11,23) 117.3161 estimate D2E/DX2 ! ! A14 A(19,11,26) 119.9336 estimate D2E/DX2 ! ! A15 A(23,11,26) 120.4816 estimate D2E/DX2 ! ! A16 A(22,12,24) 121.905 estimate D2E/DX2 ! ! A17 A(22,12,37) 118.6739 estimate D2E/DX2 ! ! A18 A(24,12,37) 119.4186 estimate D2E/DX2 ! ! A19 A(22,13,23) 123.5723 estimate D2E/DX2 ! ! A20 A(25,14,27) 124.1989 estimate D2E/DX2 ! ! A21 A(5,15,16) 109.8003 estimate D2E/DX2 ! ! A22 A(5,15,17) 107.8345 estimate D2E/DX2 ! ! A23 A(5,15,38) 107.362 estimate D2E/DX2 ! ! A24 A(16,15,17) 114.6851 estimate D2E/DX2 ! ! A25 A(16,15,38) 109.0478 estimate D2E/DX2 ! ! A26 A(17,15,38) 107.8529 estimate D2E/DX2 ! ! A27 A(6,16,15) 111.5229 estimate D2E/DX2 ! ! A28 A(6,16,18) 109.1712 estimate D2E/DX2 ! ! A29 A(6,16,39) 107.036 estimate D2E/DX2 ! ! A30 A(15,16,18) 110.3397 estimate D2E/DX2 ! ! A31 A(15,16,39) 109.1841 estimate D2E/DX2 ! ! A32 A(18,16,39) 109.5154 estimate D2E/DX2 ! ! A33 A(7,17,15) 110.8436 estimate D2E/DX2 ! ! A34 A(7,17,19) 109.1776 estimate D2E/DX2 ! ! A35 A(7,17,40) 105.9099 estimate D2E/DX2 ! ! A36 A(15,17,19) 114.3545 estimate D2E/DX2 ! ! A37 A(15,17,40) 106.4243 estimate D2E/DX2 ! ! A38 A(19,17,40) 109.7642 estimate D2E/DX2 ! ! A39 A(2,18,16) 113.0866 estimate D2E/DX2 ! ! A40 A(2,18,41) 110.1044 estimate D2E/DX2 ! ! A41 A(2,18,42) 109.4644 estimate D2E/DX2 ! ! A42 A(16,18,41) 107.8623 estimate D2E/DX2 ! ! A43 A(16,18,42) 107.9136 estimate D2E/DX2 ! ! A44 A(41,18,42) 108.2728 estimate D2E/DX2 ! ! A45 A(11,19,17) 108.8619 estimate D2E/DX2 ! ! A46 A(11,19,43) 111.2157 estimate D2E/DX2 ! ! A47 A(11,19,44) 115.4496 estimate D2E/DX2 ! ! A48 A(17,19,43) 111.6218 estimate D2E/DX2 ! ! A49 A(17,19,44) 106.5157 estimate D2E/DX2 ! ! A50 A(43,19,44) 103.0407 estimate D2E/DX2 ! ! A51 A(28,20,45) 109.772 estimate D2E/DX2 ! ! A52 A(28,20,46) 109.9575 estimate D2E/DX2 ! ! A53 A(28,20,47) 116.0811 estimate D2E/DX2 ! ! A54 A(45,20,46) 108.2048 estimate D2E/DX2 ! ! A55 A(45,20,47) 106.5023 estimate D2E/DX2 ! ! A56 A(46,20,47) 105.9929 estimate D2E/DX2 ! ! A57 A(29,21,48) 109.95 estimate D2E/DX2 ! ! A58 A(29,21,49) 109.6788 estimate D2E/DX2 ! ! A59 A(29,21,50) 115.8633 estimate D2E/DX2 ! ! A60 A(48,21,49) 108.5548 estimate D2E/DX2 ! ! A61 A(48,21,50) 106.3413 estimate D2E/DX2 ! ! A62 A(49,21,50) 106.1664 estimate D2E/DX2 ! ! A63 A(9,22,12) 121.2131 estimate D2E/DX2 ! ! A64 A(9,22,13) 119.8853 estimate D2E/DX2 ! ! A65 A(12,22,13) 118.8494 estimate D2E/DX2 ! ! A66 A(11,23,13) 123.0456 estimate D2E/DX2 ! ! A67 A(11,23,25) 117.9574 estimate D2E/DX2 ! ! A68 A(13,23,25) 118.6898 estimate D2E/DX2 ! ! A69 A(10,24,12) 117.7659 estimate D2E/DX2 ! ! A70 A(10,24,25) 122.4152 estimate D2E/DX2 ! ! A71 A(12,24,25) 119.8184 estimate D2E/DX2 ! ! A72 A(14,25,23) 118.766 estimate D2E/DX2 ! ! A73 A(14,25,24) 124.4282 estimate D2E/DX2 ! ! A74 A(23,25,24) 116.8051 estimate D2E/DX2 ! ! A75 A(11,26,27) 116.0336 estimate D2E/DX2 ! ! A76 A(11,26,30) 126.431 estimate D2E/DX2 ! ! A77 A(27,26,30) 117.4539 estimate D2E/DX2 ! ! A78 A(14,27,26) 117.8745 estimate D2E/DX2 ! ! A79 A(14,27,31) 121.646 estimate D2E/DX2 ! ! A80 A(26,27,31) 120.4767 estimate D2E/DX2 ! ! A81 A(20,28,29) 126.5472 estimate D2E/DX2 ! ! A82 A(20,28,30) 114.9563 estimate D2E/DX2 ! ! A83 A(29,28,30) 118.4943 estimate D2E/DX2 ! ! A84 A(21,29,28) 125.85 estimate D2E/DX2 ! ! A85 A(21,29,31) 115.1702 estimate D2E/DX2 ! ! A86 A(28,29,31) 118.9777 estimate D2E/DX2 ! ! A87 A(26,30,28) 122.9231 estimate D2E/DX2 ! ! A88 A(26,30,51) 118.266 estimate D2E/DX2 ! ! A89 A(28,30,51) 118.8107 estimate D2E/DX2 ! ! A90 A(27,31,29) 121.415 estimate D2E/DX2 ! ! A91 A(27,31,52) 117.8467 estimate D2E/DX2 ! ! A92 A(29,31,52) 120.7378 estimate D2E/DX2 ! ! D1 D(3,1,2,18) -179.4039 estimate D2E/DX2 ! ! D2 D(4,1,2,18) -59.0178 estimate D2E/DX2 ! ! D3 D(8,1,2,18) 60.9555 estimate D2E/DX2 ! ! D4 D(2,1,3,33) -60.7666 estimate D2E/DX2 ! ! D5 D(4,1,3,33) 179.2703 estimate D2E/DX2 ! ! D6 D(8,1,3,33) 59.7518 estimate D2E/DX2 ! ! D7 D(2,1,4,32) 157.8709 estimate D2E/DX2 ! ! D8 D(3,1,4,32) -81.9899 estimate D2E/DX2 ! ! D9 D(8,1,4,32) 37.2732 estimate D2E/DX2 ! ! D10 D(1,2,18,16) 178.5422 estimate D2E/DX2 ! ! D11 D(1,2,18,41) -60.721 estimate D2E/DX2 ! ! D12 D(1,2,18,42) 58.1925 estimate D2E/DX2 ! ! D13 D(34,5,15,16) 63.8005 estimate D2E/DX2 ! ! D14 D(34,5,15,17) -61.7987 estimate D2E/DX2 ! ! D15 D(34,5,15,38) -177.776 estimate D2E/DX2 ! ! D16 D(35,6,16,15) 171.2227 estimate D2E/DX2 ! ! D17 D(35,6,16,18) -66.59 estimate D2E/DX2 ! ! D18 D(35,6,16,39) 51.8631 estimate D2E/DX2 ! ! D19 D(36,7,17,15) 63.9445 estimate D2E/DX2 ! ! D20 D(36,7,17,19) -62.8971 estimate D2E/DX2 ! ! D21 D(36,7,17,40) 178.9766 estimate D2E/DX2 ! ! D22 D(23,11,19,17) -68.4841 estimate D2E/DX2 ! ! D23 D(23,11,19,43) 54.9047 estimate D2E/DX2 ! ! D24 D(23,11,19,44) 171.828 estimate D2E/DX2 ! ! D25 D(26,11,19,17) 94.4972 estimate D2E/DX2 ! ! D26 D(26,11,19,43) -142.114 estimate D2E/DX2 ! ! D27 D(26,11,19,44) -25.1906 estimate D2E/DX2 ! ! D28 D(19,11,23,13) -35.9891 estimate D2E/DX2 ! ! D29 D(19,11,23,25) 137.5535 estimate D2E/DX2 ! ! D30 D(26,11,23,13) 161.1275 estimate D2E/DX2 ! ! D31 D(26,11,23,25) -25.3299 estimate D2E/DX2 ! ! D32 D(19,11,26,27) -138.3903 estimate D2E/DX2 ! ! D33 D(19,11,26,30) 38.2249 estimate D2E/DX2 ! ! D34 D(23,11,26,27) 24.047 estimate D2E/DX2 ! ! D35 D(23,11,26,30) -159.3378 estimate D2E/DX2 ! ! D36 D(24,12,22,9) -178.5938 estimate D2E/DX2 ! ! D37 D(24,12,22,13) 4.0368 estimate D2E/DX2 ! ! D38 D(37,12,22,9) 1.9833 estimate D2E/DX2 ! ! D39 D(37,12,22,13) -175.3861 estimate D2E/DX2 ! ! D40 D(22,12,24,10) -179.3524 estimate D2E/DX2 ! ! D41 D(22,12,24,25) 0.4033 estimate D2E/DX2 ! ! D42 D(37,12,24,10) 0.0662 estimate D2E/DX2 ! ! D43 D(37,12,24,25) 179.822 estimate D2E/DX2 ! ! D44 D(23,13,22,9) 179.2443 estimate D2E/DX2 ! ! D45 D(23,13,22,12) -3.3506 estimate D2E/DX2 ! ! D46 D(22,13,23,11) 171.7625 estimate D2E/DX2 ! ! D47 D(22,13,23,25) -1.7352 estimate D2E/DX2 ! ! D48 D(27,14,25,23) 2.0805 estimate D2E/DX2 ! ! D49 D(27,14,25,24) -178.216 estimate D2E/DX2 ! ! D50 D(25,14,27,26) -2.8867 estimate D2E/DX2 ! ! D51 D(25,14,27,31) 176.5065 estimate D2E/DX2 ! ! D52 D(5,15,16,6) -179.7064 estimate D2E/DX2 ! ! D53 D(5,15,16,18) 58.7818 estimate D2E/DX2 ! ! D54 D(5,15,16,39) -61.6291 estimate D2E/DX2 ! ! D55 D(17,15,16,6) -58.1234 estimate D2E/DX2 ! ! D56 D(17,15,16,18) -179.6352 estimate D2E/DX2 ! ! D57 D(17,15,16,39) 59.9538 estimate D2E/DX2 ! ! D58 D(38,15,16,6) 62.9172 estimate D2E/DX2 ! ! D59 D(38,15,16,18) -58.5946 estimate D2E/DX2 ! ! D60 D(38,15,16,39) -179.0055 estimate D2E/DX2 ! ! D61 D(5,15,17,7) -179.2371 estimate D2E/DX2 ! ! D62 D(5,15,17,19) -55.307 estimate D2E/DX2 ! ! D63 D(5,15,17,40) 66.0525 estimate D2E/DX2 ! ! D64 D(16,15,17,7) 58.1126 estimate D2E/DX2 ! ! D65 D(16,15,17,19) -177.9573 estimate D2E/DX2 ! ! D66 D(16,15,17,40) -56.5978 estimate D2E/DX2 ! ! D67 D(38,15,17,7) -63.582 estimate D2E/DX2 ! ! D68 D(38,15,17,19) 60.3481 estimate D2E/DX2 ! ! D69 D(38,15,17,40) -178.2924 estimate D2E/DX2 ! ! D70 D(6,16,18,2) 56.715 estimate D2E/DX2 ! ! D71 D(6,16,18,41) -65.2871 estimate D2E/DX2 ! ! D72 D(6,16,18,42) 177.945 estimate D2E/DX2 ! ! D73 D(15,16,18,2) 179.6116 estimate D2E/DX2 ! ! D74 D(15,16,18,41) 57.6095 estimate D2E/DX2 ! ! D75 D(15,16,18,42) -59.1584 estimate D2E/DX2 ! ! D76 D(39,16,18,2) -60.1765 estimate D2E/DX2 ! ! D77 D(39,16,18,41) 177.8214 estimate D2E/DX2 ! ! D78 D(39,16,18,42) 61.0535 estimate D2E/DX2 ! ! D79 D(7,17,19,11) -56.2708 estimate D2E/DX2 ! ! D80 D(7,17,19,43) -179.4168 estimate D2E/DX2 ! ! D81 D(7,17,19,44) 68.8248 estimate D2E/DX2 ! ! D82 D(15,17,19,11) 178.9121 estimate D2E/DX2 ! ! D83 D(15,17,19,43) 55.7661 estimate D2E/DX2 ! ! D84 D(15,17,19,44) -55.9923 estimate D2E/DX2 ! ! D85 D(40,17,19,11) 59.4108 estimate D2E/DX2 ! ! D86 D(40,17,19,43) -63.7352 estimate D2E/DX2 ! ! D87 D(40,17,19,44) -175.4937 estimate D2E/DX2 ! ! D88 D(45,20,28,29) 117.5775 estimate D2E/DX2 ! ! D89 D(45,20,28,30) -61.8722 estimate D2E/DX2 ! ! D90 D(46,20,28,29) -123.4931 estimate D2E/DX2 ! ! D91 D(46,20,28,30) 57.0572 estimate D2E/DX2 ! ! D92 D(47,20,28,29) -3.2214 estimate D2E/DX2 ! ! D93 D(47,20,28,30) 177.3288 estimate D2E/DX2 ! ! D94 D(48,21,29,28) -119.2035 estimate D2E/DX2 ! ! D95 D(48,21,29,31) 61.3384 estimate D2E/DX2 ! ! D96 D(49,21,29,28) 121.4992 estimate D2E/DX2 ! ! D97 D(49,21,29,31) -57.9588 estimate D2E/DX2 ! ! D98 D(50,21,29,28) 1.3676 estimate D2E/DX2 ! ! D99 D(50,21,29,31) -178.0905 estimate D2E/DX2 ! ! D100 D(11,23,25,14) 11.8364 estimate D2E/DX2 ! ! D101 D(11,23,25,24) -167.8896 estimate D2E/DX2 ! ! D102 D(13,23,25,14) -174.3328 estimate D2E/DX2 ! ! D103 D(13,23,25,24) 5.9412 estimate D2E/DX2 ! ! D104 D(10,24,25,14) -5.2768 estimate D2E/DX2 ! ! D105 D(10,24,25,23) 174.4319 estimate D2E/DX2 ! ! D106 D(12,24,25,14) 174.9793 estimate D2E/DX2 ! ! D107 D(12,24,25,23) -5.312 estimate D2E/DX2 ! ! D108 D(11,26,27,14) -9.7929 estimate D2E/DX2 ! ! D109 D(11,26,27,31) 170.8065 estimate D2E/DX2 ! ! D110 D(30,26,27,14) 173.2757 estimate D2E/DX2 ! ! D111 D(30,26,27,31) -6.1249 estimate D2E/DX2 ! ! D112 D(11,26,30,28) -171.9321 estimate D2E/DX2 ! ! D113 D(11,26,30,51) 7.9355 estimate D2E/DX2 ! ! D114 D(27,26,30,28) 4.6405 estimate D2E/DX2 ! ! D115 D(27,26,30,51) -175.4919 estimate D2E/DX2 ! ! D116 D(14,27,31,29) -175.5196 estimate D2E/DX2 ! ! D117 D(14,27,31,52) 4.2505 estimate D2E/DX2 ! ! D118 D(26,27,31,29) 3.858 estimate D2E/DX2 ! ! D119 D(26,27,31,52) -176.3719 estimate D2E/DX2 ! ! D120 D(20,28,29,21) -0.6304 estimate D2E/DX2 ! ! D121 D(20,28,29,31) 178.8089 estimate D2E/DX2 ! ! D122 D(30,28,29,21) 178.8019 estimate D2E/DX2 ! ! D123 D(30,28,29,31) -1.7588 estimate D2E/DX2 ! ! D124 D(20,28,30,26) 178.7665 estimate D2E/DX2 ! ! D125 D(20,28,30,51) -1.1003 estimate D2E/DX2 ! ! D126 D(29,28,30,26) -0.7305 estimate D2E/DX2 ! ! D127 D(29,28,30,51) 179.4027 estimate D2E/DX2 ! ! D128 D(21,29,31,27) 179.7098 estimate D2E/DX2 ! ! D129 D(21,29,31,52) -0.0538 estimate D2E/DX2 ! ! D130 D(28,29,31,27) 0.2119 estimate D2E/DX2 ! ! D131 D(28,29,31,52) -179.5516 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 287 maximum allowed number of steps= 312. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.446401 -0.485744 0.353716 2 8 0 -5.022800 -0.295977 0.579960 3 8 0 -7.157742 -0.306622 1.592012 4 8 0 -6.905027 0.476340 -0.620158 5 8 0 -1.867835 0.723407 -1.938673 6 8 0 -2.385597 -0.983176 1.310434 7 8 0 0.244467 -0.835570 0.629061 8 8 0 -6.699579 -1.816412 -0.138750 9 8 0 1.568213 4.730746 -1.309339 10 8 0 3.575168 3.207398 2.277478 11 7 0 2.221980 0.281950 -1.002945 12 7 0 2.573287 3.963482 0.500613 13 7 0 1.958153 2.581302 -1.173920 14 7 0 3.693029 0.677734 1.171421 15 6 0 -1.572885 -0.197752 -0.884950 16 6 0 -2.649111 -0.081486 0.233712 17 6 0 -0.124956 0.066671 -0.416999 18 6 0 -4.053731 -0.373039 -0.340023 19 6 0 0.942345 -0.002536 -1.554861 20 6 0 3.960760 -4.302719 -1.503221 21 6 0 5.328716 -3.881436 1.341340 22 6 0 2.035334 3.791990 -0.685050 23 6 0 2.443476 1.532239 -0.577136 24 6 0 3.105949 2.964427 1.174802 25 6 0 3.114344 1.701190 0.632375 26 6 0 3.034459 -0.741204 -0.601814 27 6 0 3.727556 -0.543682 0.622106 28 6 0 3.929181 -3.059461 -0.682298 29 6 0 4.545383 -2.865420 0.588860 30 6 0 3.195358 -1.988245 -1.248057 31 6 0 4.433808 -1.601557 1.220172 32 1 0 -7.637799 0.333360 -1.083576 33 1 0 -6.985110 -0.834681 2.274344 34 1 0 -1.792227 1.614076 -1.534316 35 1 0 -3.016896 -0.746158 2.022160 36 1 0 0.225102 -1.729379 0.227925 37 1 0 2.568350 4.819735 0.875850 38 1 0 -1.608847 -1.204003 -1.311587 39 1 0 -2.627087 0.930710 0.650314 40 1 0 -0.122407 1.063679 0.032252 41 1 0 -4.034313 -1.374510 -0.783486 42 1 0 -4.249006 0.351765 -1.137285 43 1 0 0.703224 0.682533 -2.374342 44 1 0 0.839232 -0.985234 -2.017470 45 1 0 2.946376 -4.688842 -1.628376 46 1 0 4.367756 -4.085517 -2.493226 47 1 0 4.555221 -5.120202 -1.108335 48 1 0 4.852289 -4.081919 2.302751 49 1 0 6.337517 -3.505920 1.525036 50 1 0 5.448641 -4.844073 0.853110 51 1 0 2.759009 -2.119079 -2.164085 52 1 0 4.871771 -1.430408 2.130464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1873324 0.0634813 0.0528655 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3386.8282684999 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) = -1897.71099043 A.U. after 18 cycles Convg = 0.6724D-08 -V/T = 2.0060 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.20656 -19.19748 -19.19315 -19.19176 -19.17700 Alpha occ. eigenvalues -- -19.16619 -19.15819 -19.11242 -19.09384 -19.04500 Alpha occ. eigenvalues -- -14.42048 -14.37101 -14.36081 -14.31423 -10.29323 Alpha occ. eigenvalues -- -10.28829 -10.28670 -10.26720 -10.26705 -10.26488 Alpha occ. eigenvalues -- -10.26150 -10.25496 -10.24982 -10.24608 -10.24528 Alpha occ. eigenvalues -- -10.23896 -10.22676 -10.21499 -10.21201 -10.20893 Alpha occ. eigenvalues -- -10.20007 -6.66822 -4.83157 -4.83140 -4.82784 Alpha occ. eigenvalues -- -1.18604 -1.11575 -1.11140 -1.08658 -1.05825 Alpha occ. eigenvalues -- -1.04927 -1.03348 -1.03281 -1.02727 -0.96364 Alpha occ. eigenvalues -- -0.95651 -0.92919 -0.92299 -0.87889 -0.81284 Alpha occ. eigenvalues -- -0.80448 -0.79765 -0.78696 -0.75898 -0.74545 Alpha occ. eigenvalues -- -0.73204 -0.70500 -0.70211 -0.67577 -0.66412 Alpha occ. eigenvalues -- -0.64371 -0.64270 -0.63088 -0.62633 -0.62092 Alpha occ. eigenvalues -- -0.58806 -0.57853 -0.57512 -0.55295 -0.54467 Alpha occ. eigenvalues -- -0.53827 -0.52252 -0.51216 -0.50818 -0.50285 Alpha occ. eigenvalues -- -0.49942 -0.49262 -0.48674 -0.48175 -0.46783 Alpha occ. eigenvalues -- -0.46555 -0.46194 -0.45912 -0.45808 -0.44735 Alpha occ. eigenvalues -- -0.43688 -0.43220 -0.43014 -0.41966 -0.41767 Alpha occ. eigenvalues -- -0.41688 -0.41136 -0.40726 -0.40290 -0.40061 Alpha occ. eigenvalues -- -0.39412 -0.39121 -0.38139 -0.37881 -0.37864 Alpha occ. eigenvalues -- -0.36643 -0.36415 -0.35231 -0.34487 -0.33428 Alpha occ. eigenvalues -- -0.31957 -0.31421 -0.30195 -0.29709 -0.29054 Alpha occ. eigenvalues -- -0.26944 -0.26763 -0.26484 -0.25736 -0.25138 Alpha occ. eigenvalues -- -0.25040 -0.24916 -0.23968 -0.22652 Alpha virt. eigenvalues -- -0.11337 -0.03815 -0.02555 0.00945 0.03262 Alpha virt. eigenvalues -- 0.04737 0.05355 0.06268 0.06662 0.08013 Alpha virt. eigenvalues -- 0.08927 0.09172 0.10301 0.10827 0.11471 Alpha virt. eigenvalues -- 0.12278 0.12554 0.12776 0.13210 0.13822 Alpha virt. eigenvalues -- 0.13988 0.14612 0.15363 0.15669 0.15742 Alpha virt. eigenvalues -- 0.16833 0.17249 0.17549 0.17876 0.18461 Alpha virt. eigenvalues -- 0.19700 0.20207 0.21035 0.21184 0.21843 Alpha virt. eigenvalues -- 0.22225 0.22558 0.22701 0.23072 0.23932 Alpha virt. eigenvalues -- 0.25548 0.26052 0.26527 0.27040 0.28325 Alpha virt. eigenvalues -- 0.28959 0.29103 0.30170 0.30963 0.32599 Alpha virt. eigenvalues -- 0.32824 0.33965 0.34884 0.35291 0.36588 Alpha virt. eigenvalues -- 0.37855 0.38651 0.39683 0.41871 0.42669 Alpha virt. eigenvalues -- 0.43643 0.44107 0.45623 0.46269 0.46818 Alpha virt. eigenvalues -- 0.48468 0.48997 0.49695 0.50217 0.51057 Alpha virt. eigenvalues -- 0.51504 0.52383 0.53172 0.53992 0.54915 Alpha virt. eigenvalues -- 0.55160 0.56365 0.56515 0.57820 0.58297 Alpha virt. eigenvalues -- 0.58529 0.59055 0.59480 0.59826 0.60482 Alpha virt. eigenvalues -- 0.61226 0.62055 0.62490 0.63061 0.63556 Alpha virt. eigenvalues -- 0.64242 0.64469 0.65074 0.65720 0.67156 Alpha virt. eigenvalues -- 0.68265 0.68738 0.69079 0.69742 0.71131 Alpha virt. eigenvalues -- 0.72074 0.72451 0.73268 0.73566 0.74299 Alpha virt. eigenvalues -- 0.75225 0.75605 0.76953 0.77410 0.77710 Alpha virt. eigenvalues -- 0.78781 0.78917 0.79226 0.80319 0.80496 Alpha virt. eigenvalues -- 0.81241 0.82016 0.82298 0.82958 0.83831 Alpha virt. eigenvalues -- 0.84606 0.84687 0.85503 0.85909 0.86388 Alpha virt. eigenvalues -- 0.87079 0.87633 0.87755 0.88058 0.89022 Alpha virt. eigenvalues -- 0.89798 0.90335 0.90734 0.91480 0.91821 Alpha virt. eigenvalues -- 0.92092 0.92639 0.93123 0.94059 0.94498 Alpha virt. eigenvalues -- 0.95000 0.95090 0.95823 0.96452 0.96817 Alpha virt. eigenvalues -- 0.97099 0.97891 0.98109 0.98603 0.98838 Alpha virt. eigenvalues -- 0.99941 1.00569 1.01707 1.03134 1.03695 Alpha virt. eigenvalues -- 1.04610 1.04796 1.05682 1.06358 1.06631 Alpha virt. eigenvalues -- 1.06813 1.07932 1.08717 1.09365 1.10613 Alpha virt. eigenvalues -- 1.12183 1.13183 1.13383 1.13915 1.14650 Alpha virt. eigenvalues -- 1.15082 1.15464 1.16711 1.17548 1.18645 Alpha virt. eigenvalues -- 1.18765 1.19739 1.20563 1.21631 1.22920 Alpha virt. eigenvalues -- 1.25632 1.27364 1.28294 1.29464 1.30490 Alpha virt. eigenvalues -- 1.31234 1.31775 1.32832 1.33331 1.33679 Alpha virt. eigenvalues -- 1.33880 1.34800 1.35254 1.35848 1.36401 Alpha virt. eigenvalues -- 1.37708 1.38872 1.39014 1.40839 1.41517 Alpha virt. eigenvalues -- 1.42648 1.43483 1.43856 1.45798 1.46450 Alpha virt. eigenvalues -- 1.46886 1.47980 1.49302 1.52306 1.53501 Alpha virt. eigenvalues -- 1.53976 1.54496 1.56307 1.56791 1.57736 Alpha virt. eigenvalues -- 1.59421 1.60517 1.62428 1.63046 1.64105 Alpha virt. eigenvalues -- 1.65372 1.66205 1.68368 1.68923 1.69769 Alpha virt. eigenvalues -- 1.71765 1.73204 1.73877 1.74553 1.75398 Alpha virt. eigenvalues -- 1.75916 1.76497 1.77833 1.78434 1.78614 Alpha virt. eigenvalues -- 1.78836 1.79759 1.80141 1.80540 1.82137 Alpha virt. eigenvalues -- 1.82350 1.83381 1.84077 1.84622 1.84694 Alpha virt. eigenvalues -- 1.85174 1.86108 1.87647 1.87860 1.88556 Alpha virt. eigenvalues -- 1.89098 1.89532 1.89766 1.90196 1.90776 Alpha virt. eigenvalues -- 1.92030 1.92358 1.92774 1.93937 1.94795 Alpha virt. eigenvalues -- 1.95444 1.96199 1.97020 1.98527 1.99735 Alpha virt. eigenvalues -- 1.99976 2.01424 2.01734 2.03060 2.03948 Alpha virt. eigenvalues -- 2.04797 2.05534 2.06976 2.07873 2.08333 Alpha virt. eigenvalues -- 2.09057 2.10656 2.11828 2.12707 2.13260 Alpha virt. eigenvalues -- 2.13971 2.15460 2.19841 2.20083 2.20513 Alpha virt. eigenvalues -- 2.21376 2.21678 2.22693 2.23887 2.24806 Alpha virt. eigenvalues -- 2.26288 2.27459 2.28073 2.28680 2.29290 Alpha virt. eigenvalues -- 2.30546 2.31484 2.31572 2.32999 2.33876 Alpha virt. eigenvalues -- 2.34624 2.37474 2.38380 2.38982 2.40270 Alpha virt. eigenvalues -- 2.41864 2.42397 2.43107 2.43566 2.44702 Alpha virt. eigenvalues -- 2.44950 2.46715 2.47329 2.47720 2.50612 Alpha virt. eigenvalues -- 2.52408 2.54825 2.55773 2.57247 2.57896 Alpha virt. eigenvalues -- 2.59225 2.60510 2.61449 2.62330 2.64110 Alpha virt. eigenvalues -- 2.65336 2.66560 2.66945 2.67558 2.68075 Alpha virt. eigenvalues -- 2.68349 2.71843 2.73251 2.73699 2.74802 Alpha virt. eigenvalues -- 2.76731 2.79194 2.81502 2.81977 2.83259 Alpha virt. eigenvalues -- 2.84314 2.85634 2.87832 2.90246 2.91830 Alpha virt. eigenvalues -- 2.92645 2.93992 2.95094 2.96122 2.97493 Alpha virt. eigenvalues -- 3.00103 3.00550 3.04190 3.05736 3.09985 Alpha virt. eigenvalues -- 3.14407 3.25900 3.33565 3.36506 3.42848 Alpha virt. eigenvalues -- 3.58359 3.67155 3.68427 3.76391 3.78347 Alpha virt. eigenvalues -- 3.85583 3.92052 3.97172 3.99657 4.03502 Alpha virt. eigenvalues -- 4.05913 4.07850 4.12722 4.15149 4.17445 Alpha virt. eigenvalues -- 4.20352 4.22076 4.23325 4.26098 4.29266 Alpha virt. eigenvalues -- 4.30855 4.38310 4.39646 4.41285 4.49002 Alpha virt. eigenvalues -- 4.50793 4.59912 4.61440 4.64509 4.69582 Alpha virt. eigenvalues -- 4.81037 4.91295 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.784781 2 O -0.384414 3 O -0.487162 4 O -0.515769 5 O -0.611182 6 O -0.615297 7 O -0.590232 8 O -0.594290 9 O -0.503894 10 O -0.493080 11 N -0.502718 12 N -0.602942 13 N -0.547034 14 N -0.533902 15 C 0.092917 16 C 0.085035 17 C 0.093587 18 C -0.033661 19 C -0.208693 20 C -0.544199 21 C -0.541152 22 C 0.629278 23 C 0.486455 24 C 0.584339 25 C 0.246591 26 C 0.343549 27 C 0.280898 28 C 0.140337 29 C 0.103716 30 C -0.247835 31 C -0.183427 32 H 0.451084 33 H 0.449682 34 H 0.404072 35 H 0.400809 36 H 0.388773 37 H 0.338444 38 H 0.138510 39 H 0.115198 40 H 0.148116 41 H 0.171700 42 H 0.161209 43 H 0.217870 44 H 0.157074 45 H 0.174438 46 H 0.179401 47 H 0.171434 48 H 0.177051 49 H 0.176571 50 H 0.161303 51 H 0.133168 52 H 0.153494 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.784781 2 O -0.384414 3 O -0.037481 4 O -0.064685 5 O -0.207110 6 O -0.214487 7 O -0.201458 8 O -0.594290 9 O -0.503894 10 O -0.493080 11 N -0.502718 12 N -0.264497 13 N -0.547034 14 N -0.533902 15 C 0.231427 16 C 0.200233 17 C 0.241702 18 C 0.299247 19 C 0.166252 20 C -0.018926 21 C -0.026228 22 C 0.629278 23 C 0.486455 24 C 0.584339 25 C 0.246591 26 C 0.343549 27 C 0.280898 28 C 0.140337 29 C 0.103716 30 C -0.114667 31 C -0.029934 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 51 H 0.000000 52 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 19388.1584 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0958 Y= -5.9756 Z= 0.1027 Tot= 5.9773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.188775467 RMS 0.026803502 Step number 1 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00896 Eigenvalues --- 0.00934 0.01290 0.01296 0.01309 0.01396 Eigenvalues --- 0.01432 0.01463 0.01803 0.01890 0.01910 Eigenvalues --- 0.01934 0.01987 0.02026 0.02098 0.02194 Eigenvalues --- 0.02458 0.02506 0.02519 0.02592 0.02621 Eigenvalues --- 0.02737 0.02772 0.02809 0.02868 0.02905 Eigenvalues --- 0.03839 0.03918 0.04334 0.04458 0.04625 Eigenvalues --- 0.04671 0.04724 0.04927 0.05345 0.05480 Eigenvalues --- 0.05539 0.05601 0.06039 0.06778 0.06843 Eigenvalues --- 0.07125 0.07443 0.07467 0.07601 0.07639 Eigenvalues --- 0.08998 0.11846 0.12604 0.13242 0.14101 Eigenvalues --- 0.15251 0.15403 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16443 0.17209 0.17405 0.19811 Eigenvalues --- 0.19942 0.20096 0.21692 0.22115 0.22518 Eigenvalues --- 0.22602 0.22849 0.23255 0.23497 0.23561 Eigenvalues --- 0.23992 0.24672 0.24887 0.24967 0.24981 Eigenvalues --- 0.24991 0.24997 0.24998 0.24999 0.25000 Eigenvalues --- 0.25000 0.26687 0.27093 0.28078 0.28126 Eigenvalues --- 0.33431 0.33745 0.34192 0.34237 0.34264 Eigenvalues --- 0.34292 0.34405 0.34406 0.34516 0.34558 Eigenvalues --- 0.34584 0.34634 0.34694 0.35278 0.35377 Eigenvalues --- 0.37394 0.39710 0.40854 0.40941 0.40997 Eigenvalues --- 0.41145 0.42112 0.42630 0.43187 0.43413 Eigenvalues --- 0.43618 0.43855 0.44252 0.48203 0.49042 Eigenvalues --- 0.51176 0.51299 0.51407 0.53865 0.57185 Eigenvalues --- 0.57558 0.58336 0.61118 0.61248 0.63842 Eigenvalues --- 0.65956 0.66796 0.76996 0.77390 0.94179 Eigenvalues --- 0.94217 0.95238 0.98791 0.99939 1.00899 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=2.016D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.846D-01. Angle between NR and scaled steps= 63.53 degrees. Angle between quadratic step and forces= 11.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05234469 RMS(Int)= 0.00038786 Iteration 2 RMS(Cart)= 0.00077162 RMS(Int)= 0.00006510 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00006509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74748 0.16121 0.00000 0.09336 0.09336 2.84084 R2 2.71981 0.18878 0.00000 0.10525 0.10525 2.82505 R3 2.72827 0.17672 0.00000 0.09970 0.09970 2.82797 R4 2.72363 0.07946 0.00000 0.04454 0.04454 2.76817 R5 2.52927 0.07251 0.00000 0.05331 0.05331 2.58258 R6 1.66277 0.11559 0.00000 0.07436 0.07436 1.73713 R7 1.66055 0.11689 0.00000 0.07500 0.07500 1.73555 R8 2.70294 0.00062 0.00000 0.00052 0.00052 2.70346 R9 1.85397 -0.00764 0.00000 -0.00590 -0.00590 1.84807 R10 2.70027 -0.00330 0.00000 -0.00276 -0.00276 2.69751 R11 1.85277 -0.00992 0.00000 -0.00764 -0.00764 1.84513 R12 2.70221 -0.00407 0.00000 -0.00341 -0.00341 2.69880 R13 1.85172 -0.00802 0.00000 -0.00617 -0.00617 1.84554 R14 2.30609 0.02502 0.00000 0.01440 0.01440 2.32049 R15 2.31065 0.02510 0.00000 0.01454 0.01454 2.32518 R16 2.68780 0.03073 0.00000 0.02549 0.02549 2.71329 R17 2.53082 0.03815 0.00000 0.02843 0.02845 2.55927 R18 2.58269 0.02341 0.00000 0.01797 0.01797 2.60066 R19 2.48166 0.09617 0.00000 0.06880 0.06880 2.55047 R20 2.49012 0.07191 0.00000 0.05189 0.05196 2.54207 R21 1.76666 0.08850 0.00000 0.06334 0.06334 1.83001 R22 2.47166 0.07999 0.00000 0.05600 0.05593 2.52758 R23 2.45826 0.01330 0.00000 0.00835 0.00828 2.46654 R24 2.44419 0.01588 0.00000 0.01080 0.01080 2.45499 R25 2.53167 0.01964 0.00000 0.01412 0.01410 2.54577 R26 2.94166 -0.00967 0.00000 -0.00916 -0.00916 2.93250 R27 2.91863 0.00215 0.00000 0.00202 0.00202 2.92065 R28 2.06651 0.00309 0.00000 0.00273 0.00273 2.06924 R29 2.91969 -0.00644 0.00000 -0.00604 -0.00604 2.91365 R30 2.06887 0.00639 0.00000 0.00567 0.00567 2.07454 R31 2.95103 -0.00677 0.00000 -0.00644 -0.00644 2.94459 R32 2.06652 0.00212 0.00000 0.00188 0.00188 2.06840 R33 2.07008 0.00192 0.00000 0.00170 0.00170 2.07178 R34 2.06931 0.00183 0.00000 0.00162 0.00162 2.07093 R35 2.06841 -0.00163 0.00000 -0.00144 -0.00144 2.06696 R36 2.06174 0.00193 0.00000 0.00171 0.00171 2.06345 R37 2.81601 0.01195 0.00000 0.01068 0.01068 2.82669 R38 2.06468 0.00292 0.00000 0.00258 0.00258 2.06726 R39 2.06398 0.00307 0.00000 0.00272 0.00272 2.06670 R40 2.05068 0.00530 0.00000 0.00465 0.00465 2.05533 R41 2.81063 0.01673 0.00000 0.01491 0.01491 2.82554 R42 2.06274 0.00346 0.00000 0.00306 0.00306 2.06579 R43 2.06356 0.00296 0.00000 0.00262 0.00262 2.06617 R44 2.05226 0.00520 0.00000 0.00457 0.00457 2.05683 R45 2.63312 0.06513 0.00000 0.05119 0.05121 2.68433 R46 2.59799 0.08967 0.00000 0.06949 0.06956 2.66755 R47 2.68406 0.01364 0.00000 0.01093 0.01091 2.69497 R48 2.67156 -0.01631 0.00000 -0.01333 -0.01333 2.65823 R49 2.65611 -0.00260 0.00000 -0.00206 -0.00207 2.65404 R50 2.69457 -0.00872 0.00000 -0.00737 -0.00736 2.68720 R51 2.67654 -0.01085 0.00000 -0.00898 -0.00897 2.66756 R52 2.67805 -0.01898 0.00000 -0.01569 -0.01569 2.66236 R53 1.93328 0.05246 0.00000 0.04289 0.04289 1.97617 R54 1.93615 0.05013 0.00000 0.04107 0.04107 1.97722 A1 1.91114 -0.01720 0.00000 -0.01872 -0.01917 1.89197 A2 1.90608 -0.01640 0.00000 -0.01803 -0.01848 1.88760 A3 1.92375 0.01299 0.00000 0.01434 0.01445 1.93820 A4 1.91817 -0.01662 0.00000 -0.01802 -0.01848 1.89969 A5 1.89870 0.02023 0.00000 0.02189 0.02199 1.92069 A6 1.90599 0.01712 0.00000 0.01867 0.01877 1.92476 A7 2.20740 0.00504 0.00000 0.00487 0.00487 2.21227 A8 2.08924 0.00186 0.00000 0.00197 0.00197 2.09121 A9 2.10856 -0.00453 0.00000 -0.00480 -0.00480 2.10376 A10 1.83915 0.00819 0.00000 0.00867 0.00867 1.84782 A11 1.85012 0.00114 0.00000 0.00121 0.00121 1.85133 A12 1.84519 0.00842 0.00000 0.00891 0.00891 1.85410 A13 2.04755 0.00396 0.00000 0.00377 0.00377 2.05132 A14 2.09324 0.00920 0.00000 0.00903 0.00903 2.10227 A15 2.10280 -0.01251 0.00000 -0.01201 -0.01200 2.09080 A16 2.12764 0.01577 0.00000 0.01841 0.01850 2.14614 A17 2.07125 -0.00428 0.00000 -0.00539 -0.00543 2.06582 A18 2.08425 -0.01149 0.00000 -0.01302 -0.01307 2.07118 A19 2.15674 -0.01330 0.00000 -0.01385 -0.01404 2.14271 A20 2.16768 -0.02480 0.00000 -0.02480 -0.02482 2.14286 A21 1.91638 -0.00275 0.00000 -0.00289 -0.00290 1.91348 A22 1.88207 0.00363 0.00000 0.00394 0.00394 1.88601 A23 1.87382 -0.00289 0.00000 -0.00350 -0.00350 1.87032 A24 2.00163 0.00114 0.00000 0.00137 0.00137 2.00300 A25 1.90324 -0.00083 0.00000 -0.00108 -0.00109 1.90215 A26 1.88239 0.00152 0.00000 0.00191 0.00192 1.88430 A27 1.94644 -0.00279 0.00000 -0.00301 -0.00301 1.94344 A28 1.90540 0.00211 0.00000 0.00220 0.00219 1.90759 A29 1.86813 0.00403 0.00000 0.00485 0.00485 1.87298 A30 1.92579 -0.00145 0.00000 -0.00174 -0.00174 1.92405 A31 1.90562 -0.00056 0.00000 -0.00081 -0.00081 1.90482 A32 1.91140 -0.00119 0.00000 -0.00131 -0.00131 1.91009 A33 1.93459 0.01121 0.00000 0.01177 0.01177 1.94636 A34 1.90551 0.00372 0.00000 0.00373 0.00379 1.90930 A35 1.84848 -0.00517 0.00000 -0.00522 -0.00526 1.84322 A36 1.99586 -0.01609 0.00000 -0.01627 -0.01627 1.97960 A37 1.85745 0.00556 0.00000 0.00584 0.00581 1.86326 A38 1.91575 0.00141 0.00000 0.00079 0.00080 1.91655 A39 1.97373 -0.01775 0.00000 -0.01770 -0.01769 1.95604 A40 1.92168 0.00374 0.00000 0.00339 0.00338 1.92507 A41 1.91051 0.00714 0.00000 0.00732 0.00733 1.91784 A42 1.88255 0.00513 0.00000 0.00503 0.00502 1.88757 A43 1.88345 0.00474 0.00000 0.00479 0.00480 1.88824 A44 1.88972 -0.00259 0.00000 -0.00238 -0.00241 1.88731 A45 1.90000 0.01132 0.00000 0.01118 0.01120 1.91120 A46 1.94108 -0.00216 0.00000 -0.00212 -0.00211 1.93897 A47 2.01498 -0.01207 0.00000 -0.01317 -0.01319 2.00178 A48 1.94817 -0.00682 0.00000 -0.00695 -0.00694 1.94123 A49 1.85905 0.00320 0.00000 0.00404 0.00408 1.86313 A50 1.79840 0.00576 0.00000 0.00629 0.00628 1.80468 A51 1.91588 0.00334 0.00000 0.00353 0.00353 1.91941 A52 1.91912 0.00241 0.00000 0.00256 0.00256 1.92168 A53 2.02600 -0.00797 0.00000 -0.00844 -0.00843 2.01756 A54 1.88853 -0.00295 0.00000 -0.00313 -0.00313 1.88540 A55 1.85882 0.00211 0.00000 0.00222 0.00222 1.86104 A56 1.84992 0.00311 0.00000 0.00331 0.00331 1.85324 A57 1.91899 0.00327 0.00000 0.00344 0.00344 1.92243 A58 1.91426 0.00387 0.00000 0.00410 0.00410 1.91836 A59 2.02220 -0.00722 0.00000 -0.00764 -0.00763 2.01457 A60 1.89464 -0.00377 0.00000 -0.00401 -0.00401 1.89063 A61 1.85601 0.00181 0.00000 0.00191 0.00191 1.85792 A62 1.85295 0.00188 0.00000 0.00202 0.00203 1.85498 A63 2.11557 -0.00824 0.00000 -0.00891 -0.00888 2.10669 A64 2.09239 0.01494 0.00000 0.01350 0.01353 2.10592 A65 2.07431 -0.00658 0.00000 -0.00445 -0.00451 2.06980 A66 2.14755 -0.02156 0.00000 -0.01993 -0.01993 2.12762 A67 2.05874 -0.01032 0.00000 -0.00801 -0.00794 2.05080 A68 2.07153 0.03205 0.00000 0.02812 0.02805 2.09957 A69 2.05540 0.02463 0.00000 0.02339 0.02331 2.07871 A70 2.13655 0.00652 0.00000 0.00588 0.00580 2.14235 A71 2.09123 -0.03115 0.00000 -0.02927 -0.02911 2.06212 A72 2.07286 0.01707 0.00000 0.01780 0.01778 2.09064 A73 2.17168 -0.02050 0.00000 -0.01909 -0.01914 2.15254 A74 2.03863 0.00343 0.00000 0.00128 0.00136 2.03999 A75 2.02517 0.01109 0.00000 0.01003 0.01002 2.03519 A76 2.20664 -0.01503 0.00000 -0.01423 -0.01422 2.19242 A77 2.04996 0.00405 0.00000 0.00435 0.00434 2.05429 A78 2.05730 0.02081 0.00000 0.01892 0.01889 2.07619 A79 2.12312 -0.01285 0.00000 -0.01185 -0.01183 2.11129 A80 2.10271 -0.00796 0.00000 -0.00707 -0.00706 2.09565 A81 2.20867 -0.01541 0.00000 -0.01474 -0.01474 2.19392 A82 2.00637 0.00714 0.00000 0.00706 0.00706 2.01342 A83 2.06812 0.00827 0.00000 0.00768 0.00769 2.07580 A84 2.19650 -0.01071 0.00000 -0.01019 -0.01019 2.18630 A85 2.01010 0.01103 0.00000 0.01083 0.01082 2.02092 A86 2.07655 -0.00032 0.00000 -0.00064 -0.00063 2.07592 A87 2.14541 -0.00625 0.00000 -0.00635 -0.00635 2.13906 A88 2.06413 0.00518 0.00000 0.00535 0.00535 2.06948 A89 2.07364 0.00107 0.00000 0.00100 0.00100 2.07464 A90 2.11909 0.00228 0.00000 0.00211 0.00211 2.12120 A91 2.05681 -0.00121 0.00000 -0.00113 -0.00113 2.05569 A92 2.10727 -0.00107 0.00000 -0.00099 -0.00098 2.10629 D1 -3.13119 0.01984 0.00000 0.02147 0.02123 -3.10996 D2 -1.03005 -0.02111 0.00000 -0.02312 -0.02288 -1.05294 D3 1.06387 -0.00233 0.00000 -0.00263 -0.00263 1.06124 D4 -1.06058 -0.02157 0.00000 -0.02378 -0.02353 -1.08410 D5 3.12886 0.01957 0.00000 0.02116 0.02092 -3.13341 D6 1.04287 -0.00371 0.00000 -0.00419 -0.00420 1.03867 D7 2.75537 0.01805 0.00000 0.01959 0.01935 2.77472 D8 -1.43099 -0.02344 0.00000 -0.02563 -0.02540 -1.45639 D9 0.65054 0.00172 0.00000 0.00167 0.00168 0.65222 D10 3.11615 0.00083 0.00000 0.00105 0.00103 3.11718 D11 -1.05978 -0.00198 0.00000 -0.00212 -0.00212 -1.06190 D12 1.01565 0.00150 0.00000 0.00150 0.00152 1.01718 D13 1.11353 0.00263 0.00000 0.00315 0.00314 1.11667 D14 -1.07859 0.00057 0.00000 0.00068 0.00068 -1.07792 D15 -3.10278 -0.00155 0.00000 -0.00176 -0.00175 -3.10453 D16 2.98840 0.00192 0.00000 0.00238 0.00238 2.99077 D17 -1.16221 -0.00031 0.00000 -0.00030 -0.00030 -1.16252 D18 0.90518 0.00168 0.00000 0.00205 0.00206 0.90724 D19 1.11604 -0.00790 0.00000 -0.00842 -0.00839 1.10766 D20 -1.09776 0.00204 0.00000 0.00135 0.00133 -1.09643 D21 3.12373 0.00131 0.00000 0.00137 0.00135 3.12508 D22 -1.19527 0.00204 0.00000 0.00186 0.00182 -1.19345 D23 0.95827 -0.00020 0.00000 -0.00060 -0.00063 0.95764 D24 2.99896 -0.00247 0.00000 -0.00290 -0.00289 2.99607 D25 1.64929 0.00221 0.00000 0.00265 0.00265 1.65193 D26 -2.48036 -0.00003 0.00000 0.00019 0.00020 -2.48016 D27 -0.43966 -0.00230 0.00000 -0.00211 -0.00206 -0.44172 D28 -0.62813 0.00780 0.00000 0.00961 0.00961 -0.61852 D29 2.40076 0.01167 0.00000 0.01331 0.01330 2.41406 D30 2.81221 0.00373 0.00000 0.00503 0.00505 2.81725 D31 -0.44209 0.00760 0.00000 0.00874 0.00874 -0.43335 D32 -2.41537 -0.00803 0.00000 -0.01019 -0.01017 -2.42553 D33 0.66715 -0.00553 0.00000 -0.00692 -0.00691 0.66024 D34 0.41970 -0.00488 0.00000 -0.00652 -0.00651 0.41319 D35 -2.78097 -0.00238 0.00000 -0.00326 -0.00325 -2.78422 D36 -3.11705 0.00128 0.00000 0.00173 0.00172 -3.11533 D37 0.07045 -0.00208 0.00000 -0.00223 -0.00223 0.06823 D38 0.03462 0.00165 0.00000 0.00201 0.00200 0.03661 D39 -3.06106 -0.00171 0.00000 -0.00195 -0.00195 -3.06301 D40 -3.13029 0.00128 0.00000 0.00138 0.00136 -3.12893 D41 0.00704 0.00067 0.00000 0.00085 0.00084 0.00788 D42 0.00116 0.00096 0.00000 0.00114 0.00113 0.00228 D43 3.13849 0.00034 0.00000 0.00061 0.00061 3.13909 D44 3.12840 -0.00156 0.00000 -0.00182 -0.00185 3.12655 D45 -0.05848 0.00114 0.00000 0.00149 0.00149 -0.05699 D46 2.99782 0.00199 0.00000 0.00210 0.00207 2.99989 D47 -0.03028 0.00072 0.00000 0.00060 0.00058 -0.02970 D48 0.03631 -0.00088 0.00000 -0.00066 -0.00066 0.03565 D49 -3.11046 -0.00079 0.00000 -0.00070 -0.00071 -3.11116 D50 -0.05038 -0.00186 0.00000 -0.00174 -0.00172 -0.05210 D51 3.08062 -0.00215 0.00000 -0.00217 -0.00215 3.07847 D52 -3.13647 -0.00502 0.00000 -0.00607 -0.00607 3.14065 D53 1.02594 -0.00480 0.00000 -0.00562 -0.00562 1.02032 D54 -1.07563 -0.00208 0.00000 -0.00242 -0.00242 -1.07805 D55 -1.01444 -0.00157 0.00000 -0.00215 -0.00215 -1.01660 D56 -3.13523 -0.00136 0.00000 -0.00170 -0.00171 -3.13693 D57 1.04639 0.00137 0.00000 0.00150 0.00150 1.04789 D58 1.09811 0.00055 0.00000 0.00045 0.00045 1.09856 D59 -1.02267 0.00076 0.00000 0.00090 0.00089 -1.02177 D60 -3.12424 0.00348 0.00000 0.00410 0.00410 -3.12014 D61 -3.12828 0.00116 0.00000 0.00153 0.00156 -3.12672 D62 -0.96529 0.00284 0.00000 0.00353 0.00352 -0.96177 D63 1.15283 -0.00143 0.00000 -0.00143 -0.00145 1.15138 D64 1.01426 0.00122 0.00000 0.00137 0.00140 1.01566 D65 -3.10594 0.00290 0.00000 0.00337 0.00336 -3.10258 D66 -0.98782 -0.00137 0.00000 -0.00159 -0.00161 -0.98943 D67 -1.10971 0.00041 0.00000 0.00044 0.00047 -1.10924 D68 1.05327 0.00209 0.00000 0.00244 0.00243 1.05571 D69 -3.11179 -0.00218 0.00000 -0.00252 -0.00254 -3.11433 D70 0.98986 0.00165 0.00000 0.00191 0.00191 0.99177 D71 -1.13947 0.00478 0.00000 0.00553 0.00553 -1.13394 D72 3.10573 0.00264 0.00000 0.00318 0.00318 3.10890 D73 3.13481 -0.00138 0.00000 -0.00153 -0.00153 3.13328 D74 1.00548 0.00175 0.00000 0.00209 0.00209 1.00757 D75 -1.03251 -0.00039 0.00000 -0.00026 -0.00026 -1.03277 D76 -1.05028 -0.00374 0.00000 -0.00445 -0.00444 -1.05472 D77 3.10357 -0.00061 0.00000 -0.00082 -0.00082 3.10275 D78 1.06558 -0.00275 0.00000 -0.00317 -0.00318 1.06241 D79 -0.98211 0.00522 0.00000 0.00580 0.00579 -0.97632 D80 -3.13141 0.00461 0.00000 0.00533 0.00534 -3.12608 D81 1.20122 -0.00065 0.00000 -0.00095 -0.00093 1.20029 D82 3.12261 -0.00069 0.00000 -0.00071 -0.00072 3.12189 D83 0.97330 -0.00129 0.00000 -0.00118 -0.00117 0.97213 D84 -0.97725 -0.00655 0.00000 -0.00746 -0.00744 -0.98469 D85 1.03691 0.00191 0.00000 0.00209 0.00206 1.03898 D86 -1.11239 0.00130 0.00000 0.00162 0.00161 -1.11078 D87 -3.06294 -0.00396 0.00000 -0.00466 -0.00466 -3.06760 D88 2.05211 0.00004 0.00000 0.00007 0.00006 2.05218 D89 -1.07987 -0.00031 0.00000 -0.00040 -0.00041 -1.08028 D90 -2.15536 -0.00005 0.00000 -0.00004 -0.00003 -2.15540 D91 0.99584 -0.00040 0.00000 -0.00051 -0.00050 0.99533 D92 -0.05622 0.00029 0.00000 0.00036 0.00036 -0.05586 D93 3.09497 -0.00006 0.00000 -0.00011 -0.00010 3.09487 D94 -2.08049 -0.00009 0.00000 -0.00012 -0.00012 -2.08061 D95 1.07056 0.00003 0.00000 0.00006 0.00006 1.07062 D96 2.12056 0.00015 0.00000 0.00015 0.00015 2.12071 D97 -1.01157 0.00027 0.00000 0.00033 0.00033 -1.01124 D98 0.02387 -0.00028 0.00000 -0.00034 -0.00034 0.02353 D99 -3.10827 -0.00015 0.00000 -0.00016 -0.00016 -3.10843 D100 0.20658 -0.00047 0.00000 -0.00115 -0.00119 0.20539 D101 -2.93023 -0.00048 0.00000 -0.00105 -0.00108 -2.93131 D102 -3.04268 -0.00019 0.00000 -0.00068 -0.00069 -3.04337 D103 0.10369 -0.00020 0.00000 -0.00057 -0.00058 0.10311 D104 -0.09210 0.00130 0.00000 0.00156 0.00155 -0.09055 D105 3.04441 0.00142 0.00000 0.00157 0.00155 3.04597 D106 3.05396 0.00190 0.00000 0.00207 0.00205 3.05602 D107 -0.09271 0.00203 0.00000 0.00208 0.00205 -0.09066 D108 -0.17092 0.00221 0.00000 0.00301 0.00305 -0.16787 D109 2.98114 0.00253 0.00000 0.00347 0.00351 2.98465 D110 3.02423 0.00065 0.00000 0.00073 0.00074 3.02497 D111 -0.10690 0.00097 0.00000 0.00120 0.00120 -0.10570 D112 -3.00078 -0.00338 0.00000 -0.00426 -0.00425 -3.00503 D113 0.13850 -0.00273 0.00000 -0.00344 -0.00343 0.13507 D114 0.08099 -0.00065 0.00000 -0.00079 -0.00080 0.08019 D115 -3.06291 -0.00000 0.00000 0.00003 0.00002 -3.06289 D116 -3.06340 -0.00099 0.00000 -0.00106 -0.00107 -3.06446 D117 0.07419 -0.00126 0.00000 -0.00137 -0.00138 0.07281 D118 0.06734 -0.00112 0.00000 -0.00135 -0.00135 0.06599 D119 -3.07827 -0.00138 0.00000 -0.00166 -0.00166 -3.07993 D120 -0.01100 -0.00058 0.00000 -0.00065 -0.00065 -0.01165 D121 3.12080 -0.00066 0.00000 -0.00078 -0.00078 3.12002 D122 3.12068 -0.00023 0.00000 -0.00017 -0.00017 3.12051 D123 -0.03070 -0.00031 0.00000 -0.00031 -0.00031 -0.03100 D124 3.12006 0.00054 0.00000 0.00072 0.00073 3.12079 D125 -0.01920 -0.00011 0.00000 -0.00011 -0.00010 -0.01931 D126 -0.01275 0.00036 0.00000 0.00042 0.00042 -0.01232 D127 3.13117 -0.00029 0.00000 -0.00041 -0.00041 3.13076 D128 3.13653 -0.00004 0.00000 0.00009 0.00009 3.13661 D129 -0.00094 0.00023 0.00000 0.00041 0.00041 -0.00053 D130 0.00370 0.00014 0.00000 0.00032 0.00032 0.00401 D131 -3.13377 0.00041 0.00000 0.00064 0.00064 -3.13313 Item Value Threshold Converged? Maximum Force 0.188775 0.002500 NO RMS Force 0.026804 0.001667 NO Maximum Displacement 0.247278 0.010000 NO RMS Displacement 0.052333 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.525121 -0.485289 0.356334 2 8 0 -5.050708 -0.291673 0.576681 3 8 0 -7.231471 -0.244860 1.651769 4 8 0 -6.984934 0.531391 -0.640879 5 8 0 -1.871319 0.687475 -1.943660 6 8 0 -2.419258 -0.978551 1.312699 7 8 0 0.232502 -0.828406 0.667768 8 8 0 -6.811581 -1.837624 -0.128356 9 8 0 1.558633 4.750807 -1.335538 10 8 0 3.704580 3.243562 2.274647 11 7 0 2.220575 0.259126 -0.999054 12 7 0 2.630260 3.992427 0.480599 13 7 0 1.948481 2.559618 -1.198858 14 7 0 3.777766 0.679295 1.169728 15 6 0 -1.583476 -0.217797 -0.873952 16 6 0 -2.670787 -0.088235 0.225634 17 6 0 -0.140116 0.053114 -0.392268 18 6 0 -4.064012 -0.385200 -0.364275 19 6 0 0.919257 -0.031151 -1.531848 20 6 0 3.953653 -4.330006 -1.472325 21 6 0 5.396534 -3.892641 1.302821 22 6 0 2.040464 3.804623 -0.718743 23 6 0 2.459504 1.526627 -0.586137 24 6 0 3.198224 2.994394 1.181264 25 6 0 3.180509 1.696757 0.625879 26 6 0 3.051496 -0.760241 -0.593575 27 6 0 3.782325 -0.547152 0.612363 28 6 0 3.937511 -3.066195 -0.672327 29 6 0 4.591484 -2.864703 0.574197 30 6 0 3.189184 -2.007121 -1.230021 31 6 0 4.503035 -1.602779 1.194370 32 1 0 -7.760694 0.402166 -1.115198 33 1 0 -7.055112 -0.783614 2.375411 34 1 0 -1.803275 1.584637 -1.560423 35 1 0 -3.056823 -0.738197 2.012053 36 1 0 0.217084 -1.729541 0.291599 37 1 0 2.636291 4.885285 0.855515 38 1 0 -1.616265 -1.230218 -1.289822 39 1 0 -2.654844 0.932634 0.629035 40 1 0 -0.136284 1.056824 0.044292 41 1 0 -4.044407 -1.392786 -0.795950 42 1 0 -4.252059 0.329116 -1.173823 43 1 0 0.670706 0.645634 -2.354381 44 1 0 0.820616 -1.021718 -1.980572 45 1 0 2.938297 -4.726397 -1.565320 46 1 0 4.333534 -4.132998 -2.478779 47 1 0 4.565794 -5.133564 -1.069178 48 1 0 4.953750 -4.093030 2.282009 49 1 0 6.416127 -3.528185 1.454684 50 1 0 5.487798 -4.855199 0.802990 51 1 0 2.716780 -2.153196 -2.151473 52 1 0 4.979913 -1.422316 2.108022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1859381 0.0621171 0.0518169 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3354.3376082516 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.81302789 A.U. after 13 cycles Convg = 0.8107D-08 -V/T = 2.0070 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.102714934 RMS 0.015130256 Step number 2 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00896 Eigenvalues --- 0.00934 0.01290 0.01296 0.01309 0.01396 Eigenvalues --- 0.01434 0.01465 0.01803 0.01890 0.01910 Eigenvalues --- 0.01934 0.01985 0.02026 0.02094 0.02187 Eigenvalues --- 0.02455 0.02506 0.02516 0.02593 0.02615 Eigenvalues --- 0.02736 0.02770 0.02809 0.02868 0.02905 Eigenvalues --- 0.03900 0.03901 0.04358 0.04414 0.04635 Eigenvalues --- 0.04666 0.04737 0.05020 0.05346 0.05480 Eigenvalues --- 0.05540 0.05592 0.06027 0.06822 0.06878 Eigenvalues --- 0.07096 0.07423 0.07439 0.07499 0.07656 Eigenvalues --- 0.09095 0.11749 0.12669 0.13680 0.14038 Eigenvalues --- 0.15110 0.15209 0.15911 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16040 0.16416 0.17240 0.17267 0.19818 Eigenvalues --- 0.19932 0.20134 0.21737 0.22053 0.22372 Eigenvalues --- 0.22455 0.22887 0.23266 0.23483 0.23644 Eigenvalues --- 0.24001 0.24677 0.24743 0.24924 0.24971 Eigenvalues --- 0.24985 0.24992 0.24998 0.24999 0.25000 Eigenvalues --- 0.25231 0.26681 0.27093 0.28073 0.28126 Eigenvalues --- 0.33425 0.33745 0.34193 0.34238 0.34265 Eigenvalues --- 0.34291 0.34405 0.34406 0.34516 0.34558 Eigenvalues --- 0.34584 0.34634 0.34695 0.35280 0.35379 Eigenvalues --- 0.37383 0.39717 0.40888 0.40941 0.40988 Eigenvalues --- 0.41139 0.42136 0.42641 0.43170 0.43501 Eigenvalues --- 0.43717 0.44148 0.44319 0.48430 0.49164 Eigenvalues --- 0.51173 0.51295 0.51403 0.53895 0.56801 Eigenvalues --- 0.57374 0.58675 0.61077 0.62207 0.64085 Eigenvalues --- 0.66127 0.67023 0.77175 0.78954 0.84717 Eigenvalues --- 0.94610 0.95923 0.96949 0.99968 1.00721 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.32099 -1.32099 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.245 Iteration 1 RMS(Cart)= 0.14882581 RMS(Int)= 0.00291983 Iteration 2 RMS(Cart)= 0.00755131 RMS(Int)= 0.00016507 Iteration 3 RMS(Cart)= 0.00002026 RMS(Int)= 0.00016488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016488 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84084 0.08906 0.03024 -0.00043 0.02981 2.87064 R2 2.82505 0.10271 0.03409 -0.00132 0.03277 2.85783 R3 2.82797 0.09740 0.03230 -0.00056 0.03174 2.85971 R4 2.76817 0.03530 0.01443 -0.00508 0.00934 2.77751 R5 2.58258 0.04519 0.01727 0.00455 0.02182 2.60440 R6 1.73713 0.05447 0.02409 -0.00742 0.01667 1.75380 R7 1.73555 0.05503 0.02430 -0.00750 0.01679 1.75234 R8 2.70346 0.00014 0.00017 -0.00029 -0.00013 2.70334 R9 1.84807 -0.00491 -0.00191 -0.00070 -0.00261 1.84546 R10 2.69751 -0.00310 -0.00089 -0.00172 -0.00262 2.69489 R11 1.84513 -0.00629 -0.00248 -0.00081 -0.00329 1.84184 R12 2.69880 -0.00390 -0.00110 -0.00224 -0.00335 2.69545 R13 1.84554 -0.00516 -0.00200 -0.00074 -0.00274 1.84280 R14 2.32049 0.00221 0.00467 -0.00700 -0.00234 2.31815 R15 2.32518 0.00168 0.00471 -0.00743 -0.00272 2.32246 R16 2.71329 0.01931 0.00826 0.00278 0.01104 2.72433 R17 2.55927 0.02318 0.00922 0.00231 0.01147 2.57074 R18 2.60066 0.01466 0.00582 0.00237 0.00811 2.60877 R19 2.55047 0.05337 0.02229 -0.00071 0.02160 2.57207 R20 2.54207 0.03838 0.01683 -0.00188 0.01500 2.55707 R21 1.83001 0.04528 0.02052 -0.00392 0.01660 1.84660 R22 2.52758 0.04397 0.01812 -0.00081 0.01727 2.54486 R23 2.46654 0.00361 0.00268 -0.00307 -0.00044 2.46610 R24 2.45499 0.00540 0.00350 -0.00335 0.00024 2.45522 R25 2.54577 0.01399 0.00457 0.00246 0.00708 2.55284 R26 2.93250 -0.00726 -0.00297 -0.00380 -0.00677 2.92573 R27 2.92065 0.00161 0.00065 0.00080 0.00145 2.92210 R28 2.06924 0.00216 0.00089 0.00071 0.00160 2.07084 R29 2.91365 -0.00559 -0.00196 -0.00399 -0.00594 2.90770 R30 2.07454 0.00440 0.00184 0.00134 0.00317 2.07771 R31 2.94459 -0.00599 -0.00209 -0.00463 -0.00672 2.93787 R32 2.06840 0.00143 0.00061 0.00039 0.00100 2.06940 R33 2.07178 0.00081 0.00055 -0.00045 0.00010 2.07188 R34 2.07093 0.00038 0.00052 -0.00108 -0.00056 2.07038 R35 2.06696 -0.00147 -0.00047 -0.00093 -0.00139 2.06557 R36 2.06345 0.00123 0.00055 0.00023 0.00079 2.06423 R37 2.82669 0.00896 0.00346 0.00381 0.00727 2.83396 R38 2.06726 0.00200 0.00084 0.00059 0.00143 2.06869 R39 2.06670 0.00209 0.00088 0.00060 0.00148 2.06818 R40 2.05533 0.00315 0.00151 0.00027 0.00178 2.05711 R41 2.82554 0.01182 0.00483 0.00407 0.00890 2.83444 R42 2.06579 0.00233 0.00099 0.00063 0.00162 2.06742 R43 2.06617 0.00199 0.00085 0.00053 0.00138 2.06755 R44 2.05683 0.00309 0.00148 0.00028 0.00176 2.05859 R45 2.68433 0.03762 0.01659 0.00172 0.01833 2.70266 R46 2.66755 0.05343 0.02253 0.00381 0.02637 2.69392 R47 2.69497 0.00577 0.00353 -0.00219 0.00128 2.69625 R48 2.65823 -0.01070 -0.00432 -0.00183 -0.00616 2.65207 R49 2.65404 -0.00172 -0.00067 -0.00029 -0.00098 2.65307 R50 2.68720 -0.00504 -0.00239 -0.00045 -0.00281 2.68439 R51 2.66756 -0.00732 -0.00291 -0.00168 -0.00457 2.66299 R52 2.66236 -0.01266 -0.00508 -0.00286 -0.00794 2.65442 R53 1.97617 0.03149 0.01389 0.00266 0.01656 1.99272 R54 1.97722 0.03031 0.01330 0.00284 0.01614 1.99335 A1 1.89197 -0.01530 -0.00621 -0.02154 -0.02889 1.86309 A2 1.88760 -0.01491 -0.00599 -0.02172 -0.02884 1.85876 A3 1.93820 0.01232 0.00468 0.02058 0.02550 1.96370 A4 1.89969 -0.01574 -0.00599 -0.02353 -0.03062 1.86907 A5 1.92069 0.01691 0.00712 0.02202 0.02939 1.95007 A6 1.92476 0.01513 0.00608 0.02187 0.02819 1.95295 A7 2.21227 -0.00433 0.00158 -0.01633 -0.01475 2.19752 A8 2.09121 -0.00564 0.00064 -0.02380 -0.02317 2.06805 A9 2.10376 -0.01071 -0.00155 -0.02897 -0.03053 2.07324 A10 1.84782 0.00657 0.00281 0.00690 0.00971 1.85753 A11 1.85133 0.00089 0.00039 0.00086 0.00125 1.85258 A12 1.85410 0.00705 0.00289 0.00814 0.01103 1.86512 A13 2.05132 0.00196 0.00122 -0.00141 -0.00014 2.05118 A14 2.10227 0.00709 0.00293 0.00366 0.00669 2.10896 A15 2.09080 -0.00849 -0.00389 0.00402 -0.00031 2.09049 A16 2.14614 0.01410 0.00599 0.01217 0.01820 2.16434 A17 2.06582 -0.00483 -0.00176 -0.00542 -0.00720 2.05862 A18 2.07118 -0.00928 -0.00423 -0.00675 -0.01101 2.06017 A19 2.14271 -0.01199 -0.00455 -0.00971 -0.01440 2.12830 A20 2.14286 -0.01961 -0.00804 -0.01223 -0.02036 2.12250 A21 1.91348 -0.00189 -0.00094 -0.00011 -0.00110 1.91238 A22 1.88601 0.00293 0.00128 0.00559 0.00687 1.89288 A23 1.87032 -0.00277 -0.00114 -0.01323 -0.01439 1.85592 A24 2.00300 0.00085 0.00044 0.00440 0.00483 2.00783 A25 1.90215 -0.00083 -0.00035 -0.00346 -0.00386 1.89829 A26 1.88430 0.00148 0.00062 0.00557 0.00622 1.89052 A27 1.94344 -0.00289 -0.00097 -0.00546 -0.00643 1.93701 A28 1.90759 0.00178 0.00071 0.00145 0.00213 1.90971 A29 1.87298 0.00393 0.00157 0.01775 0.01934 1.89232 A30 1.92405 -0.00077 -0.00056 -0.00450 -0.00510 1.91895 A31 1.90482 -0.00052 -0.00026 -0.00397 -0.00426 1.90056 A32 1.91009 -0.00143 -0.00043 -0.00478 -0.00527 1.90483 A33 1.94636 0.00924 0.00381 0.01326 0.01710 1.96346 A34 1.90930 0.00370 0.00123 0.00660 0.00794 1.91723 A35 1.84322 -0.00437 -0.00170 -0.00276 -0.00452 1.83870 A36 1.97960 -0.01368 -0.00527 -0.01211 -0.01744 1.96216 A37 1.86326 0.00475 0.00188 0.00384 0.00555 1.86881 A38 1.91655 0.00091 0.00026 -0.00873 -0.00849 1.90806 A39 1.95604 -0.01566 -0.00573 -0.01651 -0.02224 1.93380 A40 1.92507 0.00256 0.00110 -0.00638 -0.00531 1.91975 A41 1.91784 0.00509 0.00237 0.00093 0.00339 1.92123 A42 1.88757 0.00505 0.00162 0.00611 0.00758 1.89515 A43 1.88824 0.00538 0.00155 0.01142 0.01294 1.90119 A44 1.88731 -0.00199 -0.00078 0.00556 0.00465 1.89196 A45 1.91120 0.00802 0.00363 0.00145 0.00511 1.91631 A46 1.93897 -0.00186 -0.00068 -0.00500 -0.00570 1.93326 A47 2.00178 -0.01048 -0.00427 -0.02077 -0.02505 1.97673 A48 1.94123 -0.00482 -0.00225 -0.00074 -0.00299 1.93824 A49 1.86313 0.00376 0.00132 0.01093 0.01227 1.87540 A50 1.80468 0.00497 0.00203 0.01515 0.01709 1.82176 A51 1.91941 0.00265 0.00114 0.00244 0.00358 1.92299 A52 1.92168 0.00187 0.00083 0.00186 0.00269 1.92437 A53 2.01756 -0.00650 -0.00273 -0.00688 -0.00960 2.00796 A54 1.88540 -0.00244 -0.00101 -0.00317 -0.00419 1.88121 A55 1.86104 0.00181 0.00072 0.00211 0.00283 1.86388 A56 1.85324 0.00267 0.00107 0.00371 0.00479 1.85803 A57 1.92243 0.00242 0.00112 0.00172 0.00284 1.92527 A58 1.91836 0.00295 0.00133 0.00271 0.00404 1.92240 A59 2.01457 -0.00585 -0.00247 -0.00596 -0.00843 2.00614 A60 1.89063 -0.00302 -0.00130 -0.00382 -0.00513 1.88550 A61 1.85792 0.00166 0.00062 0.00226 0.00289 1.86081 A62 1.85498 0.00175 0.00066 0.00303 0.00370 1.85868 A63 2.10669 -0.00621 -0.00288 -0.00287 -0.00577 2.10092 A64 2.10592 0.00981 0.00438 0.00384 0.00820 2.11412 A65 2.06980 -0.00352 -0.00146 -0.00045 -0.00198 2.06783 A66 2.12762 -0.01561 -0.00646 -0.01046 -0.01677 2.11086 A67 2.05080 -0.00728 -0.00257 -0.00020 -0.00296 2.04784 A68 2.09957 0.02303 0.00908 0.01130 0.02040 2.11997 A69 2.07871 0.01652 0.00755 0.00593 0.01345 2.09216 A70 2.14235 0.00580 0.00188 0.00478 0.00663 2.14898 A71 2.06212 -0.02232 -0.00943 -0.01071 -0.02008 2.04203 A72 2.09064 0.01519 0.00576 0.01316 0.01886 2.10950 A73 2.15254 -0.01606 -0.00620 -0.01172 -0.01788 2.13467 A74 2.03999 0.00087 0.00044 -0.00147 -0.00101 2.03899 A75 2.03519 0.00701 0.00325 0.00582 0.00871 2.04390 A76 2.19242 -0.01059 -0.00461 -0.00738 -0.01192 2.18050 A77 2.05429 0.00369 0.00140 0.00277 0.00416 2.05845 A78 2.07619 0.01467 0.00612 0.00797 0.01395 2.09014 A79 2.11129 -0.00895 -0.00383 -0.00538 -0.00909 2.10220 A80 2.09565 -0.00573 -0.00229 -0.00262 -0.00490 2.09075 A81 2.19392 -0.01096 -0.00477 -0.00519 -0.00997 2.18395 A82 2.01342 0.00569 0.00229 0.00377 0.00604 2.01946 A83 2.07580 0.00527 0.00249 0.00147 0.00396 2.07977 A84 2.18630 -0.00734 -0.00330 -0.00286 -0.00616 2.18014 A85 2.02092 0.00840 0.00351 0.00506 0.00856 2.02948 A86 2.07592 -0.00106 -0.00020 -0.00221 -0.00242 2.07351 A87 2.13906 -0.00444 -0.00206 -0.00139 -0.00349 2.13557 A88 2.06948 0.00391 0.00173 0.00257 0.00430 2.07378 A89 2.07464 0.00053 0.00033 -0.00117 -0.00085 2.07380 A90 2.12120 0.00234 0.00068 0.00310 0.00374 2.12495 A91 2.05569 -0.00164 -0.00037 -0.00309 -0.00344 2.05225 A92 2.10629 -0.00070 -0.00032 -0.00002 -0.00032 2.10597 D1 -3.10996 0.01705 0.00688 0.02344 0.02969 -3.08027 D2 -1.05294 -0.01820 -0.00741 -0.02820 -0.03498 -1.08791 D3 1.06124 -0.00158 -0.00085 -0.00258 -0.00343 1.05781 D4 -1.08410 -0.01843 -0.00762 -0.02950 -0.03646 -1.12056 D5 -3.13341 0.01655 0.00678 0.02137 0.02749 -3.10592 D6 1.03867 -0.00257 -0.00136 -0.00429 -0.00565 1.03302 D7 2.77472 0.01579 0.00627 0.02306 0.02867 2.80339 D8 -1.45639 -0.01934 -0.00823 -0.02755 -0.03512 -1.49151 D9 0.65222 0.00086 0.00054 -0.00182 -0.00128 0.65094 D10 3.11718 0.00088 0.00033 0.00514 0.00542 3.12260 D11 -1.06190 -0.00142 -0.00069 -0.00255 -0.00315 -1.06506 D12 1.01718 0.00090 0.00049 0.00093 0.00140 1.01857 D13 1.11667 0.00233 0.00102 0.01683 0.01782 1.13449 D14 -1.07792 0.00053 0.00022 0.00763 0.00783 -1.07009 D15 -3.10453 -0.00125 -0.00057 0.00512 0.00459 -3.09993 D16 2.99077 0.00180 0.00077 0.02867 0.02943 3.02021 D17 -1.16252 0.00014 -0.00010 0.02040 0.02026 -1.14226 D18 0.90724 0.00165 0.00067 0.02559 0.02631 0.93355 D19 1.10766 -0.00685 -0.00272 -0.03219 -0.03481 1.07285 D20 -1.09643 0.00142 0.00043 -0.03104 -0.03067 -1.12710 D21 3.12508 0.00089 0.00044 -0.02261 -0.02220 3.10288 D22 -1.19345 0.00143 0.00059 -0.01175 -0.01116 -1.20462 D23 0.95764 -0.00037 -0.00020 -0.01506 -0.01528 0.94236 D24 2.99607 -0.00226 -0.00094 -0.01293 -0.01382 2.98226 D25 1.65193 0.00203 0.00086 0.01223 0.01307 1.66500 D26 -2.48016 0.00023 0.00006 0.00892 0.00895 -2.47121 D27 -0.44172 -0.00166 -0.00067 0.01105 0.01041 -0.43131 D28 -0.61852 0.00712 0.00311 0.06364 0.06672 -0.55180 D29 2.41406 0.01004 0.00431 0.07101 0.07519 2.48925 D30 2.81725 0.00379 0.00163 0.03988 0.04152 2.85878 D31 -0.43335 0.00671 0.00283 0.04725 0.04999 -0.38336 D32 -2.42553 -0.00742 -0.00329 -0.07729 -0.08066 -2.50619 D33 0.66024 -0.00495 -0.00224 -0.05066 -0.05299 0.60726 D34 0.41319 -0.00497 -0.00211 -0.05369 -0.05582 0.35737 D35 -2.78422 -0.00250 -0.00105 -0.02705 -0.02815 -2.81237 D36 -3.11533 0.00096 0.00056 0.00479 0.00529 -3.11004 D37 0.06823 -0.00160 -0.00072 -0.00933 -0.01006 0.05816 D38 0.03661 0.00124 0.00065 0.00507 0.00565 0.04226 D39 -3.06301 -0.00133 -0.00063 -0.00906 -0.00971 -3.07272 D40 -3.12893 0.00100 0.00044 0.00268 0.00307 -3.12586 D41 0.00788 0.00067 0.00027 0.00362 0.00385 0.01173 D42 0.00228 0.00075 0.00036 0.00241 0.00273 0.00502 D43 3.13909 0.00042 0.00020 0.00335 0.00351 -3.14058 D44 3.12655 -0.00127 -0.00060 -0.00827 -0.00898 3.11757 D45 -0.05699 0.00089 0.00048 0.00568 0.00615 -0.05084 D46 2.99989 0.00169 0.00067 0.01069 0.01127 3.01116 D47 -0.02970 0.00064 0.00019 0.00387 0.00400 -0.02570 D48 0.03565 -0.00058 -0.00021 0.00060 0.00040 0.03605 D49 -3.11116 -0.00070 -0.00023 -0.00358 -0.00384 -3.11500 D50 -0.05210 -0.00134 -0.00056 -0.00914 -0.00960 -0.06170 D51 3.07847 -0.00162 -0.00070 -0.01299 -0.01364 3.06483 D52 3.14065 -0.00456 -0.00196 -0.11440 -0.11634 3.02431 D53 1.02032 -0.00435 -0.00182 -0.10948 -0.11130 0.90901 D54 -1.07805 -0.00179 -0.00078 -0.09833 -0.09911 -1.17715 D55 -1.01660 -0.00156 -0.00070 -0.10405 -0.10474 -1.12133 D56 -3.13693 -0.00136 -0.00055 -0.09914 -0.09970 3.04656 D57 1.04789 0.00120 0.00049 -0.08798 -0.08750 0.96039 D58 1.09856 0.00032 0.00015 -0.09642 -0.09627 1.00229 D59 -1.02177 0.00053 0.00029 -0.09151 -0.09123 -1.11301 D60 -3.12014 0.00308 0.00133 -0.08035 -0.07904 3.08401 D61 -3.12672 0.00114 0.00051 0.04151 0.04209 -3.08463 D62 -0.96177 0.00284 0.00114 0.05146 0.05260 -0.90917 D63 1.15138 -0.00114 -0.00047 0.03577 0.03526 1.18665 D64 1.01566 0.00078 0.00045 0.03440 0.03492 1.05057 D65 -3.10258 0.00249 0.00109 0.04436 0.04543 -3.05715 D66 -0.98943 -0.00150 -0.00052 0.02867 0.02809 -0.96133 D67 -1.10924 0.00018 0.00015 0.03178 0.03199 -1.07726 D68 1.05571 0.00188 0.00079 0.04173 0.04250 1.09821 D69 -3.11433 -0.00210 -0.00082 0.02604 0.02516 -3.08916 D70 0.99177 0.00169 0.00062 0.02550 0.02613 1.01791 D71 -1.13394 0.00502 0.00179 0.03986 0.04169 -1.09225 D72 3.10890 0.00179 0.00103 0.02394 0.02490 3.13380 D73 3.13328 -0.00124 -0.00050 0.01669 0.01620 -3.13370 D74 1.00757 0.00209 0.00068 0.03106 0.03176 1.03933 D75 -1.03277 -0.00114 -0.00009 0.01513 0.01497 -1.01780 D76 -1.05472 -0.00327 -0.00144 0.00599 0.00458 -1.05014 D77 3.10275 0.00007 -0.00026 0.02035 0.02014 3.12289 D78 1.06241 -0.00316 -0.00103 0.00443 0.00335 1.06576 D79 -0.97632 0.00431 0.00188 0.00037 0.00224 -0.97408 D80 -3.12608 0.00436 0.00173 0.00620 0.00795 -3.11813 D81 1.20029 -0.00120 -0.00030 -0.01719 -0.01750 1.18279 D82 3.12189 -0.00064 -0.00023 -0.01329 -0.01347 3.10841 D83 0.97213 -0.00060 -0.00038 -0.00745 -0.00776 0.96437 D84 -0.98469 -0.00616 -0.00241 -0.03084 -0.03321 -1.01790 D85 1.03898 0.00167 0.00067 -0.00411 -0.00351 1.03547 D86 -1.11078 0.00171 0.00052 0.00172 0.00220 -1.10857 D87 -3.06760 -0.00385 -0.00151 -0.02167 -0.02324 -3.09084 D88 2.05218 0.00010 0.00002 0.00082 0.00083 2.05300 D89 -1.08028 -0.00026 -0.00013 -0.00552 -0.00564 -1.08592 D90 -2.15540 -0.00010 -0.00001 -0.00043 -0.00045 -2.15584 D91 0.99533 -0.00046 -0.00016 -0.00677 -0.00692 0.98842 D92 -0.05586 0.00027 0.00012 0.00103 0.00114 -0.05472 D93 3.09487 -0.00009 -0.00003 -0.00530 -0.00533 3.08954 D94 -2.08061 -0.00016 -0.00004 -0.00160 -0.00164 -2.08225 D95 1.07062 -0.00005 0.00002 0.00036 0.00038 1.07100 D96 2.12071 0.00022 0.00005 0.00035 0.00039 2.12110 D97 -1.01124 0.00033 0.00011 0.00231 0.00241 -1.00883 D98 0.02353 -0.00025 -0.00011 -0.00152 -0.00163 0.02190 D99 -3.10843 -0.00014 -0.00005 0.00044 0.00039 -3.10804 D100 0.20539 -0.00103 -0.00039 -0.01892 -0.01950 0.18590 D101 -2.93131 -0.00087 -0.00035 -0.01498 -0.01543 -2.94674 D102 -3.04337 -0.00066 -0.00022 -0.01309 -0.01342 -3.05680 D103 0.10311 -0.00050 -0.00019 -0.00915 -0.00936 0.09376 D104 -0.09055 0.00130 0.00050 0.01111 0.01157 -0.07898 D105 3.04597 0.00123 0.00050 0.00709 0.00755 3.05351 D106 3.05602 0.00162 0.00066 0.01014 0.01075 3.06676 D107 -0.09066 0.00155 0.00067 0.00612 0.00673 -0.08393 D108 -0.16787 0.00253 0.00099 0.03471 0.03588 -0.13199 D109 2.98465 0.00283 0.00114 0.03855 0.03992 3.02456 D110 3.02497 0.00075 0.00024 0.01060 0.01075 3.03572 D111 -0.10570 0.00105 0.00039 0.01444 0.01479 -0.09091 D112 -3.00503 -0.00329 -0.00138 -0.03765 -0.03893 -3.04396 D113 0.13507 -0.00257 -0.00111 -0.02799 -0.02901 0.10605 D114 0.08019 -0.00070 -0.00026 -0.01066 -0.01092 0.06928 D115 -3.06289 0.00001 0.00001 -0.00101 -0.00101 -3.06390 D116 -3.06446 -0.00094 -0.00035 -0.00822 -0.00852 -3.07298 D117 0.07281 -0.00116 -0.00045 -0.01093 -0.01135 0.06146 D118 0.06599 -0.00109 -0.00044 -0.01205 -0.01244 0.05355 D119 -3.07993 -0.00131 -0.00054 -0.01476 -0.01527 -3.09520 D120 -0.01165 -0.00050 -0.00021 -0.00564 -0.00583 -0.01748 D121 3.12002 -0.00057 -0.00025 -0.00762 -0.00784 3.11218 D122 3.12051 -0.00013 -0.00006 0.00091 0.00085 3.12136 D123 -0.03100 -0.00020 -0.00010 -0.00106 -0.00116 -0.03216 D124 3.12079 0.00063 0.00024 0.01009 0.01035 3.13114 D125 -0.01931 -0.00009 -0.00003 0.00041 0.00044 -0.01887 D126 -0.01232 0.00039 0.00014 0.00425 0.00437 -0.00795 D127 3.13076 -0.00033 -0.00013 -0.00544 -0.00554 3.12522 D128 3.13661 0.00009 0.00003 0.00319 0.00322 3.13983 D129 -0.00053 0.00031 0.00013 0.00599 0.00614 0.00561 D130 0.00401 0.00023 0.00010 0.00502 0.00514 0.00915 D131 -3.13313 0.00046 0.00021 0.00782 0.00806 -3.12507 Item Value Threshold Converged? Maximum Force 0.102715 0.002500 NO RMS Force 0.015130 0.001667 NO Maximum Displacement 0.653715 0.010000 NO RMS Displacement 0.151135 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.571450 -0.488388 0.336245 2 8 0 -5.080536 -0.353966 0.594524 3 8 0 -7.270278 -0.160774 1.636764 4 8 0 -6.936376 0.599012 -0.650894 5 8 0 -1.901240 0.405008 -1.911638 6 8 0 -2.504871 -1.183994 1.360539 7 8 0 0.261628 -0.903249 0.778329 8 8 0 -6.938909 -1.822999 -0.157812 9 8 0 1.203813 4.669691 -1.359203 10 8 0 3.766882 3.429806 2.102039 11 7 0 2.179612 0.233926 -0.956549 12 7 0 2.481717 4.036107 0.376131 13 7 0 1.731797 2.496649 -1.199218 14 7 0 3.887181 0.828293 1.090842 15 6 0 -1.593294 -0.418192 -0.782936 16 6 0 -2.699025 -0.262620 0.289527 17 6 0 -0.163568 -0.076293 -0.303286 18 6 0 -4.081416 -0.498262 -0.343746 19 6 0 0.878691 -0.136582 -1.455246 20 6 0 4.115589 -4.280861 -1.360833 21 6 0 5.778068 -3.641574 1.227564 22 6 0 1.787121 3.769745 -0.763659 23 6 0 2.367514 1.531373 -0.593293 24 6 0 3.179636 3.108441 1.071362 25 6 0 3.185655 1.780473 0.553015 26 6 0 3.083376 -0.728637 -0.553480 27 6 0 3.906165 -0.418043 0.570038 28 6 0 4.087257 -2.978178 -0.618397 29 6 0 4.845540 -2.684453 0.546337 30 6 0 3.227550 -1.993330 -1.144525 31 6 0 4.743255 -1.404351 1.115500 32 1 0 -7.723465 0.517451 -1.134342 33 1 0 -7.130279 -0.716478 2.366769 34 1 0 -1.860444 1.329213 -1.598771 35 1 0 -3.163848 -0.952237 2.040242 36 1 0 0.263301 -1.821116 0.448973 37 1 0 2.468084 4.951651 0.717414 38 1 0 -1.596877 -1.452310 -1.145505 39 1 0 -2.658506 0.757649 0.697274 40 1 0 -0.195364 0.939807 0.103809 41 1 0 -4.105232 -1.510606 -0.764059 42 1 0 -4.225388 0.218484 -1.159759 43 1 0 0.583597 0.509615 -2.285975 44 1 0 0.847977 -1.145689 -1.872352 45 1 0 3.126523 -4.749530 -1.339026 46 1 0 4.383433 -4.114030 -2.408790 47 1 0 4.820345 -5.015653 -0.975606 48 1 0 5.449813 -3.825284 2.254890 49 1 0 6.787814 -3.221929 1.264593 50 1 0 5.865634 -4.616486 0.749465 51 1 0 2.678478 -2.211843 -2.017880 52 1 0 5.304416 -1.149888 1.971672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1911175 0.0609238 0.0509605 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3342.3174235207 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.84699491 A.U. after 14 cycles Convg = 0.5619D-08 -V/T = 2.0072 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.083233535 RMS 0.011996016 Step number 3 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00227 0.00230 0.00230 0.00259 0.00896 Eigenvalues --- 0.00934 0.01279 0.01292 0.01309 0.01397 Eigenvalues --- 0.01435 0.01466 0.01803 0.01890 0.01906 Eigenvalues --- 0.01934 0.01967 0.02008 0.02038 0.02111 Eigenvalues --- 0.02408 0.02506 0.02510 0.02534 0.02593 Eigenvalues --- 0.02712 0.02764 0.02809 0.02874 0.02904 Eigenvalues --- 0.03829 0.03944 0.04424 0.04451 0.04664 Eigenvalues --- 0.04685 0.04867 0.05148 0.05343 0.05477 Eigenvalues --- 0.05529 0.05583 0.05963 0.06871 0.06915 Eigenvalues --- 0.06992 0.07398 0.07405 0.07417 0.07730 Eigenvalues --- 0.09152 0.11659 0.12696 0.13794 0.14136 Eigenvalues --- 0.14856 0.14951 0.15713 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16049 0.16477 0.17268 0.17591 0.19671 Eigenvalues --- 0.19887 0.20631 0.21789 0.22017 0.22170 Eigenvalues --- 0.22238 0.22995 0.23273 0.23639 0.23840 Eigenvalues --- 0.24114 0.24622 0.24806 0.24939 0.24991 Eigenvalues --- 0.24993 0.24997 0.24999 0.25000 0.25018 Eigenvalues --- 0.25865 0.26695 0.27079 0.28076 0.28231 Eigenvalues --- 0.33413 0.33749 0.34192 0.34231 0.34270 Eigenvalues --- 0.34290 0.34405 0.34408 0.34517 0.34559 Eigenvalues --- 0.34585 0.34635 0.34703 0.35285 0.35385 Eigenvalues --- 0.37389 0.39723 0.40845 0.40943 0.40959 Eigenvalues --- 0.41111 0.42035 0.42562 0.43202 0.43465 Eigenvalues --- 0.43730 0.44167 0.44685 0.47821 0.49321 Eigenvalues --- 0.51189 0.51302 0.51403 0.53873 0.55023 Eigenvalues --- 0.57299 0.58884 0.60913 0.61814 0.63879 Eigenvalues --- 0.66049 0.67036 0.74885 0.77192 0.83393 Eigenvalues --- 0.94648 0.95909 0.96716 0.99964 1.01859 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.914 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.30524 -3.30524 Cosine: 0.914 > 0.500 Length: 1.093 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.206 Iteration 1 RMS(Cart)= 0.15941047 RMS(Int)= 0.00711287 Iteration 2 RMS(Cart)= 0.02137373 RMS(Int)= 0.00021870 Iteration 3 RMS(Cart)= 0.00020313 RMS(Int)= 0.00021186 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00021186 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87064 0.07222 0.02025 0.01314 0.03340 2.90404 R2 2.85783 0.08323 0.02227 0.01437 0.03664 2.89447 R3 2.85971 0.07953 0.02157 0.01443 0.03600 2.89571 R4 2.77751 0.02326 0.00635 -0.00039 0.00596 2.78348 R5 2.60440 0.03816 0.01483 0.01202 0.02684 2.63125 R6 1.75380 0.04372 0.01133 0.00739 0.01871 1.77251 R7 1.75234 0.04437 0.01141 0.00768 0.01909 1.77143 R8 2.70334 0.00047 -0.00009 0.00074 0.00065 2.70399 R9 1.84546 -0.00331 -0.00177 0.00001 -0.00176 1.84371 R10 2.69489 -0.00342 -0.00178 -0.00305 -0.00482 2.69007 R11 1.84184 -0.00461 -0.00224 -0.00063 -0.00286 1.83898 R12 2.69545 -0.00405 -0.00228 -0.00331 -0.00558 2.68987 R13 1.84280 -0.00386 -0.00186 -0.00066 -0.00252 1.84028 R14 2.31815 0.00078 -0.00159 -0.00158 -0.00317 2.31498 R15 2.32246 -0.00087 -0.00185 -0.00288 -0.00473 2.31773 R16 2.72433 0.01571 0.00750 0.00513 0.01263 2.73696 R17 2.57074 0.01774 0.00780 0.00334 0.01101 2.58175 R18 2.60877 0.01095 0.00551 0.00185 0.00722 2.61599 R19 2.57207 0.04178 0.01468 0.00776 0.02249 2.59455 R20 2.55707 0.02977 0.01019 0.00496 0.01522 2.57229 R21 1.84660 0.03556 0.01128 0.00618 0.01746 1.86406 R22 2.54486 0.03447 0.01174 0.00634 0.01807 2.56293 R23 2.46610 0.00402 -0.00030 0.00154 0.00118 2.46728 R24 2.45522 0.00407 0.00016 -0.00000 0.00032 2.45554 R25 2.55284 0.01156 0.00481 0.00353 0.00846 2.56130 R26 2.92573 -0.00605 -0.00460 -0.00352 -0.00811 2.91762 R27 2.92210 -0.00044 0.00099 -0.00484 -0.00386 2.91825 R28 2.07084 0.00169 0.00109 0.00054 0.00163 2.07247 R29 2.90770 -0.00377 -0.00404 -0.00013 -0.00417 2.90353 R30 2.07771 0.00331 0.00216 0.00075 0.00290 2.08061 R31 2.93787 -0.00443 -0.00456 -0.00144 -0.00600 2.93187 R32 2.06940 0.00091 0.00068 -0.00018 0.00050 2.06990 R33 2.07188 0.00059 0.00007 -0.00006 0.00001 2.07189 R34 2.07038 -0.00056 -0.00038 -0.00239 -0.00277 2.06760 R35 2.06557 -0.00176 -0.00095 -0.00205 -0.00300 2.06257 R36 2.06423 0.00034 0.00053 -0.00130 -0.00077 2.06346 R37 2.83396 0.00700 0.00494 0.00246 0.00740 2.84136 R38 2.06869 0.00153 0.00097 0.00040 0.00137 2.07006 R39 2.06818 0.00152 0.00101 0.00022 0.00122 2.06940 R40 2.05711 0.00211 0.00121 -0.00027 0.00094 2.05806 R41 2.83444 0.00893 0.00605 0.00224 0.00829 2.84272 R42 2.06742 0.00172 0.00110 0.00030 0.00140 2.06882 R43 2.06755 0.00149 0.00094 0.00032 0.00126 2.06881 R44 2.05859 0.00206 0.00119 -0.00030 0.00089 2.05948 R45 2.70266 0.02797 0.01246 0.00364 0.01609 2.71875 R46 2.69392 0.04321 0.01792 0.01170 0.02962 2.72354 R47 2.69625 0.00335 0.00087 -0.00195 -0.00116 2.69509 R48 2.65207 -0.00683 -0.00419 0.00100 -0.00321 2.64886 R49 2.65307 -0.00083 -0.00066 0.00064 -0.00005 2.65302 R50 2.68439 -0.00305 -0.00191 0.00097 -0.00090 2.68350 R51 2.66299 -0.00616 -0.00310 -0.00243 -0.00551 2.65748 R52 2.65442 -0.01006 -0.00539 -0.00309 -0.00847 2.64596 R53 1.99272 0.02374 0.01125 0.00399 0.01524 2.00796 R54 1.99335 0.02321 0.01097 0.00464 0.01560 2.00896 A1 1.86309 -0.01212 -0.01963 -0.00508 -0.02599 1.83709 A2 1.85876 -0.01132 -0.01960 -0.00283 -0.02374 1.83502 A3 1.96370 0.00926 0.01733 0.00475 0.02234 1.98604 A4 1.86907 -0.01211 -0.02081 -0.00456 -0.02663 1.84244 A5 1.95007 0.01243 0.01997 0.00365 0.02390 1.97398 A6 1.95295 0.01091 0.01916 0.00304 0.02246 1.97541 A7 2.19752 -0.00470 -0.01002 -0.00965 -0.01967 2.17785 A8 2.06805 -0.00466 -0.01574 -0.00927 -0.02501 2.04304 A9 2.07324 -0.00849 -0.02074 -0.01099 -0.03174 2.04150 A10 1.85753 0.00538 0.00660 0.00462 0.01121 1.86874 A11 1.85258 0.00098 0.00085 0.00202 0.00287 1.85545 A12 1.86512 0.00513 0.00749 0.00157 0.00906 1.87419 A13 2.05118 0.00001 -0.00009 -0.00426 -0.00445 2.04673 A14 2.10896 0.00624 0.00455 0.00586 0.01043 2.11939 A15 2.09049 -0.00573 -0.00021 0.00480 0.00361 2.09409 A16 2.16434 0.01092 0.01237 0.00559 0.01800 2.18235 A17 2.05862 -0.00403 -0.00489 -0.00391 -0.00882 2.04980 A18 2.06017 -0.00689 -0.00748 -0.00169 -0.00919 2.05098 A19 2.12830 -0.00882 -0.00979 -0.00246 -0.01244 2.11587 A20 2.12250 -0.01472 -0.01383 -0.00411 -0.01811 2.10439 A21 1.91238 0.00149 -0.00075 0.01741 0.01672 1.92910 A22 1.89288 0.00251 0.00467 0.00512 0.00985 1.90273 A23 1.85592 -0.00237 -0.00978 0.01018 0.00041 1.85634 A24 2.00783 -0.00335 0.00328 -0.02027 -0.01711 1.99072 A25 1.89829 -0.00053 -0.00262 -0.00830 -0.01105 1.88724 A26 1.89052 0.00228 0.00422 -0.00201 0.00202 1.89255 A27 1.93701 -0.00584 -0.00437 -0.02454 -0.02888 1.90812 A28 1.90971 0.00187 0.00144 0.00175 0.00322 1.91294 A29 1.89232 0.00344 0.01314 -0.00338 0.00975 1.90207 A30 1.91895 0.00281 -0.00347 0.01614 0.01262 1.93157 A31 1.90056 -0.00006 -0.00289 0.00728 0.00434 1.90490 A32 1.90483 -0.00221 -0.00358 0.00285 -0.00085 1.90398 A33 1.96346 0.00457 0.01162 -0.01082 0.00085 1.96431 A34 1.91723 0.00442 0.00539 0.00935 0.01483 1.93206 A35 1.83870 -0.00331 -0.00307 -0.00404 -0.00714 1.83156 A36 1.96216 -0.00951 -0.01185 -0.00026 -0.01216 1.95000 A37 1.86881 0.00378 0.00377 0.00278 0.00642 1.87523 A38 1.90806 0.00034 -0.00577 0.00287 -0.00290 1.90516 A39 1.93380 -0.01252 -0.01512 -0.00871 -0.02382 1.90998 A40 1.91975 0.00244 -0.00361 0.00134 -0.00233 1.91742 A41 1.92123 0.00373 0.00230 -0.00180 0.00067 1.92190 A42 1.89515 0.00353 0.00515 0.00064 0.00555 1.90070 A43 1.90119 0.00475 0.00879 0.00742 0.01614 1.91733 A44 1.89196 -0.00169 0.00316 0.00141 0.00437 1.89633 A45 1.91631 0.00641 0.00347 0.00216 0.00567 1.92198 A46 1.93326 -0.00187 -0.00387 -0.00678 -0.01069 1.92257 A47 1.97673 -0.00773 -0.01702 -0.00217 -0.01922 1.95751 A48 1.93824 -0.00370 -0.00203 -0.00267 -0.00472 1.93352 A49 1.87540 0.00275 0.00834 0.00422 0.01259 1.88799 A50 1.82176 0.00387 0.01161 0.00551 0.01696 1.83873 A51 1.92299 0.00199 0.00243 0.00067 0.00310 1.92609 A52 1.92437 0.00130 0.00183 -0.00012 0.00171 1.92609 A53 2.00796 -0.00482 -0.00652 -0.00166 -0.00818 1.99979 A54 1.88121 -0.00185 -0.00285 -0.00137 -0.00422 1.87699 A55 1.86388 0.00138 0.00193 0.00093 0.00286 1.86674 A56 1.85803 0.00207 0.00326 0.00158 0.00484 1.86288 A57 1.92527 0.00171 0.00193 -0.00022 0.00171 1.92698 A58 1.92240 0.00215 0.00275 0.00040 0.00315 1.92555 A59 2.00614 -0.00430 -0.00573 -0.00116 -0.00688 1.99926 A60 1.88550 -0.00228 -0.00348 -0.00165 -0.00513 1.88037 A61 1.86081 0.00129 0.00196 0.00103 0.00300 1.86381 A62 1.85868 0.00139 0.00251 0.00159 0.00411 1.86279 A63 2.10092 -0.00465 -0.00392 -0.00146 -0.00540 2.09552 A64 2.11412 0.00781 0.00557 0.00305 0.00860 2.12272 A65 2.06783 -0.00313 -0.00134 -0.00196 -0.00335 2.06448 A66 2.11086 -0.01165 -0.01139 -0.00364 -0.01472 2.09613 A67 2.04784 -0.00565 -0.00201 -0.00104 -0.00352 2.04432 A68 2.11997 0.01740 0.01386 0.00503 0.01898 2.13895 A69 2.09216 0.01257 0.00914 0.00348 0.01262 2.10479 A70 2.14898 0.00465 0.00451 0.00279 0.00730 2.15628 A71 2.04203 -0.01722 -0.01365 -0.00627 -0.01992 2.02211 A72 2.10950 0.01128 0.01281 0.00453 0.01720 2.12670 A73 2.13467 -0.01224 -0.01215 -0.00496 -0.01696 2.11771 A74 2.03899 0.00097 -0.00068 0.00039 -0.00033 2.03866 A75 2.04390 0.00481 0.00592 0.00047 0.00576 2.04966 A76 2.18050 -0.00706 -0.00810 0.00045 -0.00748 2.17302 A77 2.05845 0.00229 0.00283 -0.00078 0.00204 2.06050 A78 2.09014 0.01120 0.00948 0.00427 0.01351 2.10365 A79 2.10220 -0.00708 -0.00618 -0.00344 -0.00941 2.09279 A80 2.09075 -0.00412 -0.00333 -0.00079 -0.00409 2.08666 A81 2.18395 -0.00797 -0.00678 -0.00129 -0.00808 2.17588 A82 2.01946 0.00403 0.00410 0.00054 0.00463 2.02409 A83 2.07977 0.00393 0.00269 0.00075 0.00345 2.08321 A84 2.18014 -0.00499 -0.00419 0.00056 -0.00363 2.17651 A85 2.02948 0.00619 0.00582 0.00159 0.00741 2.03689 A86 2.07351 -0.00120 -0.00164 -0.00213 -0.00376 2.06974 A87 2.13557 -0.00301 -0.00237 0.00067 -0.00178 2.13380 A88 2.07378 0.00324 0.00292 0.00280 0.00573 2.07952 A89 2.07380 -0.00023 -0.00057 -0.00349 -0.00405 2.06974 A90 2.12495 0.00216 0.00254 0.00245 0.00492 2.12987 A91 2.05225 -0.00159 -0.00233 -0.00252 -0.00482 2.04743 A92 2.10597 -0.00058 -0.00022 0.00007 -0.00012 2.10584 D1 -3.08027 0.01165 0.02017 0.00038 0.01978 -3.06050 D2 -1.08791 -0.01297 -0.02377 -0.00847 -0.03147 -1.11938 D3 1.05781 -0.00136 -0.00233 -0.00367 -0.00600 1.05181 D4 -1.12056 -0.01327 -0.02477 -0.01107 -0.03502 -1.15558 D5 -3.10592 0.01098 0.01868 -0.00333 0.01452 -3.09140 D6 1.03302 -0.00219 -0.00384 -0.00631 -0.01014 1.02288 D7 2.80339 0.01088 0.01948 0.00107 0.01977 2.82316 D8 -1.49151 -0.01384 -0.02387 -0.00815 -0.03122 -1.52273 D9 0.65094 0.00027 -0.00087 -0.00479 -0.00567 0.64527 D10 3.12260 0.00089 0.00368 0.00340 0.00702 3.12962 D11 -1.06506 -0.00115 -0.00214 -0.00051 -0.00253 -1.06759 D12 1.01857 0.00061 0.00095 0.00095 0.00183 1.02040 D13 1.13449 0.00052 0.01211 0.01249 0.02465 1.15914 D14 -1.07009 0.00201 0.00532 0.02272 0.02794 -1.04215 D15 -3.09993 -0.00065 0.00312 0.01728 0.02046 -3.07947 D16 3.02021 0.00017 0.02000 0.00599 0.02593 3.04614 D17 -1.14226 0.00115 0.01377 0.01145 0.02521 -1.11705 D18 0.93355 0.00158 0.01788 0.01392 0.03186 0.96541 D19 1.07285 -0.00500 -0.02365 -0.02908 -0.05265 1.02020 D20 -1.12710 0.00066 -0.02084 -0.02789 -0.04880 -1.17590 D21 3.10288 -0.00012 -0.01509 -0.03370 -0.04880 3.05408 D22 -1.20462 0.00088 -0.00759 -0.00575 -0.01331 -1.21792 D23 0.94236 -0.00067 -0.01038 -0.01223 -0.02259 0.91977 D24 2.98226 -0.00201 -0.00939 -0.01122 -0.02049 2.96177 D25 1.66500 0.00205 0.00888 0.02110 0.02990 1.69490 D26 -2.47121 0.00050 0.00608 0.01463 0.02061 -2.45059 D27 -0.43131 -0.00084 0.00708 0.01563 0.02272 -0.40859 D28 -0.55180 0.00629 0.04534 0.05066 0.09591 -0.45589 D29 2.48925 0.00851 0.05109 0.05482 0.10557 2.59482 D30 2.85878 0.00320 0.02822 0.02391 0.05223 2.91100 D31 -0.38336 0.00543 0.03397 0.02807 0.06188 -0.32148 D32 -2.50619 -0.00629 -0.05481 -0.05134 -0.10644 -2.61263 D33 0.60726 -0.00442 -0.03600 -0.04535 -0.08165 0.52561 D34 0.35737 -0.00416 -0.03793 -0.02527 -0.06328 0.29409 D35 -2.81237 -0.00229 -0.01913 -0.01928 -0.03849 -2.85086 D36 -3.11004 0.00018 0.00360 -0.01467 -0.01105 -3.12109 D37 0.05816 -0.00112 -0.00684 0.00118 -0.00562 0.05254 D38 0.04226 0.00042 0.00384 -0.01327 -0.00947 0.03280 D39 -3.07272 -0.00088 -0.00659 0.00257 -0.00404 -3.07676 D40 -3.12586 0.00066 0.00209 -0.00104 0.00093 -3.12493 D41 0.01173 0.00043 0.00261 -0.00020 0.00237 0.01410 D42 0.00502 0.00044 0.00186 -0.00244 -0.00065 0.00437 D43 -3.14058 0.00021 0.00239 -0.00160 0.00079 -3.13979 D44 3.11757 -0.00068 -0.00610 0.01004 0.00393 3.12150 D45 -0.05084 0.00043 0.00418 -0.00600 -0.00181 -0.05265 D46 3.01116 0.00160 0.00766 0.01357 0.02104 3.03220 D47 -0.02570 0.00071 0.00272 0.00962 0.01229 -0.01342 D48 0.03605 -0.00047 0.00027 0.00151 0.00189 0.03794 D49 -3.11500 -0.00075 -0.00261 -0.00349 -0.00606 -3.12106 D50 -0.06170 -0.00077 -0.00653 0.00080 -0.00561 -0.06731 D51 3.06483 -0.00085 -0.00927 0.00439 -0.00487 3.05996 D52 3.02431 -0.00193 -0.07906 0.10979 0.03073 3.05504 D53 0.90901 -0.00232 -0.07563 0.11292 0.03733 0.94634 D54 -1.17715 -0.00128 -0.06734 0.09532 0.02798 -1.14917 D55 -1.12133 0.00012 -0.07117 0.11554 0.04427 -1.07706 D56 3.04656 -0.00027 -0.06775 0.11867 0.05088 3.09743 D57 0.96039 0.00078 -0.05946 0.10107 0.04152 1.00191 D58 1.00229 0.00038 -0.06542 0.09270 0.02734 1.02963 D59 -1.11301 -0.00001 -0.06199 0.09583 0.03394 -1.07906 D60 3.08401 0.00103 -0.05371 0.07823 0.02459 3.10860 D61 -3.08463 0.00008 0.02860 -0.18284 -0.15423 3.04433 D62 -0.90917 0.00211 0.03574 -0.17905 -0.14333 -1.05250 D63 1.18665 -0.00065 0.02396 -0.17384 -0.14994 1.03671 D64 1.05057 -0.00146 0.02373 -0.19534 -0.17157 0.87900 D65 -3.05715 0.00057 0.03087 -0.19155 -0.16067 3.06536 D66 -0.96133 -0.00219 0.01909 -0.18634 -0.16728 -1.12861 D67 -1.07726 -0.00021 0.02174 -0.16925 -0.14747 -1.22473 D68 1.09821 0.00182 0.02888 -0.16547 -0.13657 0.96163 D69 -3.08916 -0.00094 0.01710 -0.16026 -0.14318 3.05084 D70 1.01791 0.00196 0.01776 -0.05483 -0.03702 0.98089 D71 -1.09225 0.00442 0.02833 -0.05150 -0.02311 -1.11536 D72 3.13380 0.00178 0.01692 -0.05772 -0.04092 3.09289 D73 -3.13370 -0.00228 0.01101 -0.07381 -0.06277 3.08672 D74 1.03933 0.00018 0.02158 -0.07049 -0.04886 0.99048 D75 -1.01780 -0.00246 0.01017 -0.07671 -0.06666 -1.08447 D76 -1.05014 -0.00201 0.00311 -0.05344 -0.05026 -1.10040 D77 3.12289 0.00046 0.01369 -0.05011 -0.03635 3.08655 D78 1.06576 -0.00218 0.00228 -0.05634 -0.05416 1.01160 D79 -0.97408 0.00222 0.00152 -0.03845 -0.03695 -1.01103 D80 -3.11813 0.00267 0.00540 -0.02954 -0.02413 3.14093 D81 1.18279 -0.00157 -0.01189 -0.03707 -0.04899 1.13380 D82 3.10841 -0.00011 -0.00916 -0.03126 -0.04036 3.06806 D83 0.96437 0.00034 -0.00527 -0.02235 -0.02754 0.93683 D84 -1.01790 -0.00390 -0.02257 -0.02988 -0.05240 -1.07030 D85 1.03547 0.00090 -0.00238 -0.03647 -0.03891 0.99656 D86 -1.10857 0.00135 0.00150 -0.02756 -0.02609 -1.13467 D87 -3.09084 -0.00289 -0.01579 -0.03509 -0.05095 3.14139 D88 2.05300 0.00006 0.00056 -0.00390 -0.00336 2.04964 D89 -1.08592 -0.00016 -0.00383 -0.00310 -0.00693 -1.09285 D90 -2.15584 -0.00017 -0.00030 -0.00526 -0.00557 -2.16141 D91 0.98842 -0.00039 -0.00470 -0.00445 -0.00914 0.97928 D92 -0.05472 0.00014 0.00078 -0.00445 -0.00369 -0.05841 D93 3.08954 -0.00008 -0.00362 -0.00365 -0.00725 3.08229 D94 -2.08225 -0.00012 -0.00111 0.00275 0.00164 -2.08061 D95 1.07100 -0.00008 0.00026 -0.00017 0.00010 1.07110 D96 2.12110 0.00028 0.00027 0.00468 0.00494 2.12604 D97 -1.00883 0.00031 0.00164 0.00176 0.00340 -1.00543 D98 0.02190 -0.00016 -0.00111 0.00312 0.00201 0.02391 D99 -3.10804 -0.00013 0.00027 0.00020 0.00048 -3.10756 D100 0.18590 -0.00136 -0.01325 -0.01634 -0.02986 0.15604 D101 -2.94674 -0.00103 -0.01048 -0.01157 -0.02216 -2.96889 D102 -3.05680 -0.00092 -0.00912 -0.01269 -0.02205 -3.07885 D103 0.09376 -0.00058 -0.00636 -0.00793 -0.01435 0.07941 D104 -0.07898 0.00114 0.00786 0.00914 0.01689 -0.06209 D105 3.05351 0.00093 0.00513 0.00436 0.00942 3.06294 D106 3.06676 0.00136 0.00730 0.00827 0.01539 3.08216 D107 -0.08393 0.00116 0.00457 0.00348 0.00792 -0.07601 D108 -0.13199 0.00222 0.02438 0.01111 0.03564 -0.09635 D109 3.02456 0.00233 0.02713 0.00757 0.03495 3.05952 D110 3.03572 0.00065 0.00731 0.00553 0.01265 3.04837 D111 -0.09091 0.00076 0.01005 0.00199 0.01197 -0.07895 D112 -3.04396 -0.00244 -0.02645 -0.00803 -0.03435 -3.07831 D113 0.10605 -0.00189 -0.01972 -0.00587 -0.02547 0.08059 D114 0.06928 -0.00052 -0.00742 -0.00198 -0.00937 0.05991 D115 -3.06390 0.00003 -0.00068 0.00018 -0.00048 -3.06438 D116 -3.07298 -0.00076 -0.00579 -0.00343 -0.00908 -3.08206 D117 0.06146 -0.00092 -0.00771 -0.00400 -0.01160 0.04986 D118 0.05355 -0.00071 -0.00845 0.00020 -0.00820 0.04535 D119 -3.09520 -0.00087 -0.01038 -0.00037 -0.01072 -3.10592 D120 -0.01748 -0.00033 -0.00396 0.00002 -0.00390 -0.02139 D121 3.11218 -0.00032 -0.00533 0.00303 -0.00227 3.10991 D122 3.12136 -0.00010 0.00058 -0.00081 -0.00022 3.12113 D123 -0.03216 -0.00009 -0.00079 0.00221 0.00141 -0.03076 D124 3.13114 0.00045 0.00703 -0.00082 0.00623 3.13737 D125 -0.01887 -0.00009 0.00030 -0.00295 -0.00256 -0.02143 D126 -0.00795 0.00026 0.00297 -0.00006 0.00288 -0.00507 D127 3.12522 -0.00027 -0.00377 -0.00219 -0.00591 3.11931 D128 3.13983 0.00007 0.00219 0.00047 0.00267 -3.14068 D129 0.00561 0.00023 0.00417 0.00106 0.00529 0.01090 D130 0.00915 0.00012 0.00349 -0.00228 0.00123 0.01038 D131 -3.12507 0.00029 0.00548 -0.00169 0.00386 -3.12121 Item Value Threshold Converged? Maximum Force 0.083234 0.002500 NO RMS Force 0.011996 0.001667 NO Maximum Displacement 0.995840 0.010000 NO RMS Displacement 0.171066 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.605147 -0.493692 0.358715 2 8 0 -5.092565 -0.366895 0.598767 3 8 0 -7.242005 -0.414715 1.749484 4 8 0 -7.007612 0.802827 -0.352015 5 8 0 -1.911319 0.852499 -1.841268 6 8 0 -2.511415 -1.241919 1.120930 7 8 0 0.088506 -0.845613 0.756855 8 8 0 -6.989236 -1.705821 -0.384795 9 8 0 1.340022 4.695237 -1.221367 10 8 0 4.128335 3.345507 2.043104 11 7 0 2.168530 0.213678 -0.906821 12 7 0 2.732145 3.998889 0.405930 13 7 0 1.780928 2.487145 -1.110339 14 7 0 4.034689 0.731150 1.053611 15 6 0 -1.643524 -0.155941 -0.862096 16 6 0 -2.738667 -0.158295 0.226205 17 6 0 -0.212843 0.040999 -0.315165 18 6 0 -4.131964 -0.295878 -0.406703 19 6 0 0.852013 -0.073878 -1.437649 20 6 0 3.810205 -4.416952 -1.330478 21 6 0 5.689048 -3.835943 1.106986 22 6 0 1.928626 3.765690 -0.682668 23 6 0 2.429116 1.504995 -0.544738 24 6 0 3.448507 3.048418 1.066451 25 6 0 3.345162 1.708486 0.545819 26 6 0 3.028351 -0.800096 -0.520411 27 6 0 3.943415 -0.518431 0.536622 28 6 0 3.899019 -3.097858 -0.614334 29 6 0 4.759557 -2.830966 0.483287 30 6 0 3.056344 -2.079036 -1.093417 31 6 0 4.766654 -1.542465 1.031210 32 1 0 -7.825759 0.800487 -0.809564 33 1 0 -7.060878 -1.118669 2.342302 34 1 0 -1.821266 1.715658 -1.395472 35 1 0 -3.168180 -1.150552 1.833195 36 1 0 -0.023365 -1.753761 0.423526 37 1 0 2.786443 4.925126 0.740835 38 1 0 -1.684098 -1.116826 -1.389177 39 1 0 -2.690512 0.786837 0.788909 40 1 0 -0.164590 1.042887 0.124912 41 1 0 -4.158358 -1.209488 -1.012261 42 1 0 -4.330840 0.561026 -1.057303 43 1 0 0.621872 0.604983 -2.260741 44 1 0 0.790145 -1.077060 -1.864412 45 1 0 2.806052 -4.841556 -1.223920 46 1 0 4.000083 -4.282966 -2.400617 47 1 0 4.512914 -5.171262 -0.979334 48 1 0 5.432333 -3.991397 2.159818 49 1 0 6.722006 -3.475702 1.065241 50 1 0 5.679522 -4.817008 0.632483 51 1 0 2.432422 -2.285867 -1.928276 52 1 0 5.411418 -1.301501 1.841385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1898619 0.0605569 0.0502202 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3331.7094486039 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.87289371 A.U. after 14 cycles Convg = 0.4325D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.063532062 RMS 0.009022990 Step number 4 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.40D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00202 0.00230 0.00230 0.00359 0.00895 Eigenvalues --- 0.00934 0.01194 0.01292 0.01308 0.01396 Eigenvalues --- 0.01435 0.01466 0.01803 0.01890 0.01900 Eigenvalues --- 0.01924 0.01933 0.01979 0.02035 0.02077 Eigenvalues --- 0.02348 0.02477 0.02506 0.02512 0.02593 Eigenvalues --- 0.02705 0.02762 0.02809 0.02877 0.02905 Eigenvalues --- 0.03915 0.03995 0.04428 0.04440 0.04685 Eigenvalues --- 0.04786 0.04974 0.05281 0.05341 0.05470 Eigenvalues --- 0.05514 0.05563 0.05902 0.06911 0.06944 Eigenvalues --- 0.07128 0.07344 0.07395 0.07408 0.07558 Eigenvalues --- 0.09248 0.11581 0.12712 0.13864 0.14624 Eigenvalues --- 0.14714 0.15070 0.15838 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16018 Eigenvalues --- 0.16151 0.16584 0.17453 0.17706 0.19654 Eigenvalues --- 0.20171 0.21623 0.21869 0.22004 0.22065 Eigenvalues --- 0.22771 0.23083 0.23752 0.23857 0.24256 Eigenvalues --- 0.24354 0.24714 0.24898 0.24955 0.24991 Eigenvalues --- 0.24997 0.24998 0.24999 0.25008 0.25047 Eigenvalues --- 0.26046 0.26675 0.27351 0.28084 0.28813 Eigenvalues --- 0.33426 0.33774 0.34192 0.34254 0.34274 Eigenvalues --- 0.34335 0.34404 0.34410 0.34517 0.34560 Eigenvalues --- 0.34585 0.34635 0.34702 0.35286 0.35386 Eigenvalues --- 0.37417 0.39719 0.40720 0.40961 0.41022 Eigenvalues --- 0.41213 0.41985 0.42551 0.43217 0.43469 Eigenvalues --- 0.43731 0.44185 0.44908 0.47826 0.49532 Eigenvalues --- 0.51176 0.51319 0.51392 0.53980 0.54957 Eigenvalues --- 0.57314 0.59059 0.60988 0.62031 0.63983 Eigenvalues --- 0.66029 0.67098 0.74291 0.77190 0.83121 Eigenvalues --- 0.94658 0.95905 0.96722 0.99960 1.02489 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.965 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.19338 -2.19338 Cosine: 0.965 > 0.500 Length: 1.036 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.19888346 RMS(Int)= 0.01690189 Iteration 2 RMS(Cart)= 0.05579612 RMS(Int)= 0.00110526 Iteration 3 RMS(Cart)= 0.00218806 RMS(Int)= 0.00012974 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00012973 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90404 0.05520 0.01217 0.01887 0.03104 2.93508 R2 2.89447 0.06353 0.01335 0.02061 0.03396 2.92843 R3 2.89571 0.06082 0.01312 0.02047 0.03359 2.92930 R4 2.78348 0.01494 0.00217 0.00059 0.00276 2.78624 R5 2.63125 0.02919 0.00978 0.01599 0.02577 2.65702 R6 1.77251 0.03243 0.00682 0.00997 0.01679 1.78930 R7 1.77143 0.03296 0.00696 0.01027 0.01723 1.78866 R8 2.70399 -0.00246 0.00024 -0.00306 -0.00282 2.70117 R9 1.84371 -0.00298 -0.00064 -0.00116 -0.00180 1.84191 R10 2.69007 -0.00159 -0.00176 -0.00195 -0.00370 2.68636 R11 1.83898 -0.00301 -0.00104 -0.00087 -0.00191 1.83706 R12 2.68987 -0.00357 -0.00203 -0.00430 -0.00634 2.68353 R13 1.84028 -0.00319 -0.00092 -0.00153 -0.00245 1.83783 R14 2.31498 -0.00006 -0.00116 -0.00231 -0.00347 2.31151 R15 2.31773 -0.00171 -0.00172 -0.00373 -0.00546 2.31227 R16 2.73696 0.01227 0.00460 0.00764 0.01225 2.74921 R17 2.58175 0.01295 0.00401 0.00520 0.00909 2.59084 R18 2.61599 0.00734 0.00263 0.00254 0.00506 2.62105 R19 2.59455 0.03085 0.00819 0.01141 0.01967 2.61422 R20 2.57229 0.02141 0.00554 0.00706 0.01266 2.58495 R21 1.86406 0.02590 0.00636 0.00856 0.01493 1.87899 R22 2.56293 0.02507 0.00658 0.00892 0.01551 2.57844 R23 2.46728 0.00354 0.00043 0.00157 0.00195 2.46923 R24 2.45554 0.00272 0.00012 -0.00010 0.00013 2.45568 R25 2.56130 0.00843 0.00308 0.00461 0.00780 2.56910 R26 2.91762 -0.00182 -0.00296 0.00067 -0.00229 2.91533 R27 2.91825 0.00418 -0.00141 0.00481 0.00341 2.92165 R28 2.07247 0.00131 0.00059 0.00093 0.00152 2.07399 R29 2.90353 -0.00333 -0.00152 -0.00255 -0.00407 2.89946 R30 2.08061 0.00212 0.00106 0.00086 0.00192 2.08253 R31 2.93187 -0.00448 -0.00219 -0.00521 -0.00740 2.92447 R32 2.06990 0.00047 0.00018 -0.00024 -0.00006 2.06984 R33 2.07189 0.00035 0.00000 -0.00018 -0.00018 2.07171 R34 2.06760 0.00028 -0.00101 -0.00106 -0.00207 2.06553 R35 2.06257 -0.00037 -0.00109 -0.00060 -0.00169 2.06088 R36 2.06346 -0.00009 -0.00028 -0.00142 -0.00170 2.06176 R37 2.84136 0.00507 0.00270 0.00361 0.00631 2.84767 R38 2.07006 0.00107 0.00050 0.00057 0.00107 2.07114 R39 2.06940 0.00105 0.00045 0.00041 0.00085 2.07026 R40 2.05806 0.00143 0.00034 -0.00001 0.00033 2.05839 R41 2.84272 0.00631 0.00302 0.00350 0.00652 2.84924 R42 2.06882 0.00120 0.00051 0.00053 0.00104 2.06985 R43 2.06881 0.00105 0.00046 0.00051 0.00096 2.06977 R44 2.05948 0.00137 0.00033 -0.00007 0.00025 2.05973 R45 2.71875 0.01981 0.00586 0.00626 0.01208 2.73083 R46 2.72354 0.03249 0.01079 0.01640 0.02718 2.75072 R47 2.69509 0.00212 -0.00042 -0.00185 -0.00231 2.69279 R48 2.64886 -0.00408 -0.00117 0.00056 -0.00063 2.64823 R49 2.65302 -0.00028 -0.00002 0.00069 0.00066 2.65368 R50 2.68350 -0.00176 -0.00033 0.00081 0.00052 2.68402 R51 2.65748 -0.00483 -0.00201 -0.00341 -0.00541 2.65207 R52 2.64596 -0.00752 -0.00308 -0.00451 -0.00758 2.63838 R53 2.00796 0.01672 0.00555 0.00614 0.01170 2.01966 R54 2.00896 0.01670 0.00568 0.00703 0.01271 2.02167 A1 1.83709 -0.00901 -0.00947 -0.01046 -0.02046 1.81663 A2 1.83502 -0.00812 -0.00865 -0.00782 -0.01704 1.81798 A3 1.98604 0.00644 0.00814 0.00851 0.01676 2.00279 A4 1.84244 -0.00858 -0.00970 -0.00937 -0.01960 1.82284 A5 1.97398 0.00878 0.00871 0.00852 0.01735 1.99133 A6 1.97541 0.00748 0.00818 0.00739 0.01568 1.99110 A7 2.17785 -0.00468 -0.00717 -0.01426 -0.02143 2.15642 A8 2.04304 -0.00376 -0.00911 -0.01446 -0.02358 2.01946 A9 2.04150 -0.00644 -0.01156 -0.01715 -0.02871 2.01278 A10 1.86874 0.00335 0.00409 0.00404 0.00813 1.87687 A11 1.85545 0.00087 0.00105 0.00246 0.00350 1.85895 A12 1.87419 0.00470 0.00330 0.00695 0.01025 1.88444 A13 2.04673 0.00015 -0.00162 -0.00294 -0.00488 2.04185 A14 2.11939 0.00400 0.00380 0.00538 0.00898 2.12837 A15 2.09409 -0.00376 0.00131 0.00482 0.00514 2.09923 A16 2.18235 0.00790 0.00656 0.00854 0.01512 2.19747 A17 2.04980 -0.00311 -0.00322 -0.00547 -0.00870 2.04109 A18 2.05098 -0.00479 -0.00335 -0.00308 -0.00644 2.04453 A19 2.11587 -0.00615 -0.00453 -0.00458 -0.00928 2.10659 A20 2.10439 -0.01037 -0.00660 -0.00706 -0.01384 2.09055 A21 1.92910 -0.00245 0.00609 0.00068 0.00680 1.93590 A22 1.90273 -0.00246 0.00359 -0.00842 -0.00485 1.89788 A23 1.85634 -0.00085 0.00015 -0.01167 -0.01149 1.84485 A24 1.99072 0.00732 -0.00624 0.01505 0.00876 1.99948 A25 1.88724 -0.00274 -0.00403 -0.00673 -0.01083 1.87642 A26 1.89255 0.00071 0.00074 0.00948 0.01015 1.90270 A27 1.90812 0.00164 -0.01052 -0.00034 -0.01087 1.89726 A28 1.91294 -0.00116 0.00117 -0.00730 -0.00613 1.90680 A29 1.90207 0.00237 0.00355 0.01180 0.01536 1.91743 A30 1.93157 -0.00219 0.00460 -0.00221 0.00233 1.93390 A31 1.90490 -0.00013 0.00158 0.00437 0.00597 1.91086 A32 1.90398 -0.00047 -0.00031 -0.00603 -0.00636 1.89762 A33 1.96431 0.01039 0.00031 0.02242 0.02279 1.98710 A34 1.93206 0.00056 0.00540 0.00447 0.00997 1.94203 A35 1.83156 -0.00327 -0.00260 -0.00307 -0.00566 1.82590 A36 1.95000 -0.01080 -0.00443 -0.01349 -0.01806 1.93194 A37 1.87523 0.00220 0.00234 -0.00185 0.00028 1.87551 A38 1.90516 0.00133 -0.00106 -0.00897 -0.01010 1.89506 A39 1.90998 -0.00825 -0.00868 -0.01012 -0.01879 1.89118 A40 1.91742 0.00153 -0.00085 0.00111 0.00026 1.91768 A41 1.92190 0.00249 0.00024 -0.00305 -0.00272 1.91918 A42 1.90070 0.00281 0.00202 0.00457 0.00647 1.90718 A43 1.91733 0.00262 0.00588 0.00517 0.01096 1.92829 A44 1.89633 -0.00111 0.00159 0.00254 0.00400 1.90033 A45 1.92198 0.00555 0.00207 0.00456 0.00664 1.92863 A46 1.92257 -0.00131 -0.00390 -0.00584 -0.00976 1.91281 A47 1.95751 -0.00590 -0.00700 -0.00787 -0.01491 1.94260 A48 1.93352 -0.00343 -0.00172 -0.00589 -0.00761 1.92591 A49 1.88799 0.00155 0.00459 0.00417 0.00880 1.89679 A50 1.83873 0.00331 0.00618 0.01102 0.01713 1.85586 A51 1.92609 0.00137 0.00113 0.00109 0.00223 1.92832 A52 1.92609 0.00089 0.00062 0.00027 0.00089 1.92698 A53 1.99979 -0.00338 -0.00298 -0.00303 -0.00601 1.99377 A54 1.87699 -0.00129 -0.00154 -0.00190 -0.00344 1.87355 A55 1.86674 0.00099 0.00104 0.00138 0.00243 1.86916 A56 1.86288 0.00148 0.00176 0.00225 0.00402 1.86690 A57 1.92698 0.00116 0.00062 0.00010 0.00073 1.92771 A58 1.92555 0.00153 0.00115 0.00109 0.00224 1.92780 A59 1.99926 -0.00306 -0.00251 -0.00258 -0.00508 1.99418 A60 1.88037 -0.00160 -0.00187 -0.00233 -0.00420 1.87617 A61 1.86381 0.00095 0.00109 0.00151 0.00260 1.86641 A62 1.86279 0.00102 0.00150 0.00221 0.00371 1.86650 A63 2.09552 -0.00341 -0.00197 -0.00249 -0.00445 2.09107 A64 2.12272 0.00582 0.00313 0.00458 0.00772 2.13044 A65 2.06448 -0.00237 -0.00122 -0.00207 -0.00330 2.06118 A66 2.09613 -0.00792 -0.00536 -0.00534 -0.01041 2.08573 A67 2.04432 -0.00426 -0.00128 -0.00201 -0.00371 2.04061 A68 2.13895 0.01226 0.00692 0.00797 0.01494 2.15389 A69 2.10479 0.00926 0.00460 0.00599 0.01060 2.11539 A70 2.15628 0.00326 0.00266 0.00357 0.00625 2.16253 A71 2.02211 -0.01253 -0.00726 -0.00955 -0.01685 2.00527 A72 2.12670 0.00802 0.00627 0.00754 0.01365 2.14034 A73 2.11771 -0.00901 -0.00618 -0.00823 -0.01423 2.10347 A74 2.03866 0.00099 -0.00012 0.00065 0.00049 2.03915 A75 2.04966 0.00325 0.00210 0.00137 0.00303 2.05269 A76 2.17302 -0.00431 -0.00272 -0.00036 -0.00290 2.17012 A77 2.06050 0.00107 0.00074 -0.00098 -0.00021 2.06029 A78 2.10365 0.00796 0.00492 0.00613 0.01088 2.11453 A79 2.09279 -0.00539 -0.00343 -0.00524 -0.00852 2.08427 A80 2.08666 -0.00257 -0.00149 -0.00085 -0.00233 2.08433 A81 2.17588 -0.00566 -0.00294 -0.00292 -0.00586 2.17001 A82 2.02409 0.00272 0.00169 0.00133 0.00302 2.02711 A83 2.08321 0.00293 0.00126 0.00158 0.00285 2.08606 A84 2.17651 -0.00336 -0.00132 -0.00028 -0.00161 2.17490 A85 2.03689 0.00445 0.00270 0.00308 0.00577 2.04266 A86 2.06974 -0.00109 -0.00137 -0.00278 -0.00414 2.06560 A87 2.13380 -0.00192 -0.00065 0.00043 -0.00028 2.13352 A88 2.07952 0.00254 0.00209 0.00400 0.00610 2.08562 A89 2.06974 -0.00062 -0.00148 -0.00445 -0.00591 2.06383 A90 2.12987 0.00160 0.00179 0.00289 0.00464 2.13451 A91 2.04743 -0.00120 -0.00176 -0.00300 -0.00473 2.04270 A92 2.10584 -0.00040 -0.00004 0.00010 0.00007 2.10592 D1 -3.06050 0.00751 0.00721 0.00326 0.01011 -3.05038 D2 -1.11938 -0.00880 -0.01147 -0.01439 -0.02551 -1.14489 D3 1.05181 -0.00115 -0.00218 -0.00533 -0.00750 1.04431 D4 -1.15558 -0.00924 -0.01276 -0.01888 -0.03126 -1.18684 D5 -3.09140 0.00683 0.00529 -0.00225 0.00266 -3.08875 D6 1.02288 -0.00202 -0.00370 -0.01026 -0.01396 1.00893 D7 2.82316 0.00702 0.00720 0.00343 0.01030 2.83346 D8 -1.52273 -0.00966 -0.01137 -0.01505 -0.02608 -1.54881 D9 0.64527 -0.00000 -0.00207 -0.00634 -0.00842 0.63685 D10 3.12962 0.00023 0.00256 0.00189 0.00446 3.13408 D11 -1.06759 -0.00047 -0.00092 0.00195 0.00109 -1.06650 D12 1.02040 0.00067 0.00067 0.00387 0.00448 1.02488 D13 1.15914 0.00449 0.00898 0.04255 0.05155 1.21069 D14 -1.04215 -0.00139 0.01018 0.02887 0.03905 -1.00310 D15 -3.07947 -0.00053 0.00746 0.02823 0.03567 -3.04380 D16 3.04614 0.00268 0.00945 0.03875 0.04814 3.09428 D17 -1.11705 0.00029 0.00919 0.03122 0.04046 -1.07659 D18 0.96541 0.00046 0.01161 0.02664 0.03826 1.00367 D19 1.02020 -0.00608 -0.01918 -0.07589 -0.09493 0.92528 D20 -1.17590 -0.00016 -0.01778 -0.07869 -0.09660 -1.27250 D21 3.05408 -0.00015 -0.01778 -0.06860 -0.08640 2.96767 D22 -1.21792 0.00049 -0.00485 -0.00950 -0.01429 -1.23221 D23 0.91977 -0.00100 -0.00823 -0.01776 -0.02594 0.89383 D24 2.96177 -0.00138 -0.00747 -0.01269 -0.02002 2.94175 D25 1.69490 0.00183 0.01090 0.02668 0.03747 1.73237 D26 -2.45059 0.00035 0.00751 0.01842 0.02582 -2.42477 D27 -0.40859 -0.00004 0.00828 0.02350 0.03174 -0.37685 D28 -0.45589 0.00495 0.03495 0.06863 0.10349 -0.35239 D29 2.59482 0.00657 0.03847 0.07654 0.11465 2.70947 D30 2.91100 0.00257 0.01903 0.03290 0.05209 2.96309 D31 -0.32148 0.00420 0.02255 0.04081 0.06325 -0.25823 D32 -2.61263 -0.00518 -0.03878 -0.07284 -0.11199 -2.72462 D33 0.52561 -0.00388 -0.02975 -0.06406 -0.09414 0.43146 D34 0.29409 -0.00327 -0.02306 -0.03668 -0.05982 0.23426 D35 -2.85086 -0.00196 -0.01402 -0.02790 -0.04198 -2.89284 D36 -3.12109 0.00038 -0.00403 -0.00683 -0.01081 -3.13189 D37 0.05254 -0.00115 -0.00205 -0.00776 -0.00976 0.04278 D38 0.03280 0.00056 -0.00345 -0.00505 -0.00851 0.02429 D39 -3.07676 -0.00097 -0.00147 -0.00598 -0.00746 -3.08422 D40 -3.12493 0.00052 0.00034 0.00142 0.00165 -3.12328 D41 0.01410 0.00037 0.00086 0.00203 0.00287 0.01697 D42 0.00437 0.00035 -0.00024 -0.00038 -0.00066 0.00371 D43 -3.13979 0.00020 0.00029 0.00024 0.00056 -3.13923 D44 3.12150 -0.00071 0.00143 0.00183 0.00330 3.12481 D45 -0.05265 0.00066 -0.00066 0.00264 0.00199 -0.05066 D46 3.03220 0.00120 0.00767 0.01559 0.02307 3.05526 D47 -0.01342 0.00044 0.00448 0.00782 0.01226 -0.00116 D48 0.03794 -0.00035 0.00069 0.00116 0.00202 0.03995 D49 -3.12106 -0.00052 -0.00221 -0.00184 -0.00392 -3.12498 D50 -0.06731 -0.00027 -0.00204 0.00244 0.00046 -0.06685 D51 3.05996 -0.00032 -0.00177 0.00515 0.00331 3.06327 D52 3.05504 -0.00490 0.01120 -0.26848 -0.25731 2.79773 D53 0.94634 -0.00314 0.01360 -0.25779 -0.24419 0.70215 D54 -1.14917 -0.00112 0.01019 -0.25176 -0.24159 -1.39076 D55 -1.07706 -0.00464 0.01613 -0.26793 -0.25180 -1.32886 D56 3.09743 -0.00287 0.01854 -0.25724 -0.23868 2.85875 D57 1.00191 -0.00086 0.01513 -0.25121 -0.23608 0.76583 D58 1.02963 -0.00096 0.00996 -0.25097 -0.24100 0.78863 D59 -1.07906 0.00080 0.01237 -0.24028 -0.22789 -1.30695 D60 3.10860 0.00282 0.00896 -0.23424 -0.22529 2.88332 D61 3.04433 0.00199 -0.05620 -0.02418 -0.08034 2.96399 D62 -1.05250 0.00232 -0.05222 -0.01134 -0.06360 -1.11610 D63 1.03671 -0.00100 -0.05463 -0.03147 -0.08612 0.95059 D64 0.87900 0.00184 -0.06251 -0.02939 -0.09182 0.78718 D65 3.06536 0.00217 -0.05854 -0.01655 -0.07509 2.99027 D66 -1.12861 -0.00115 -0.06095 -0.03668 -0.09761 -1.22622 D67 -1.22473 0.00006 -0.05373 -0.03737 -0.09109 -1.31582 D68 0.96163 0.00039 -0.04976 -0.02453 -0.07436 0.88728 D69 3.05084 -0.00294 -0.05217 -0.04466 -0.09687 2.95397 D70 0.98089 0.00063 -0.01349 0.01963 0.00617 0.98706 D71 -1.11536 0.00201 -0.00842 0.02159 0.01322 -1.10214 D72 3.09289 0.00012 -0.01491 0.01270 -0.00228 3.09061 D73 3.08672 0.00052 -0.02287 0.01306 -0.00979 3.07693 D74 0.99048 0.00191 -0.01780 0.01501 -0.00274 0.98773 D75 -1.08447 0.00002 -0.02429 0.00613 -0.01824 -1.10270 D76 -1.10040 -0.00129 -0.01831 0.01325 -0.00504 -1.10544 D77 3.08655 0.00009 -0.01324 0.01521 0.00200 3.08855 D78 1.01160 -0.00180 -0.01973 0.00632 -0.01349 0.99811 D79 -1.01103 0.00380 -0.01346 -0.00089 -0.01437 -1.02540 D80 3.14093 0.00400 -0.00879 0.00735 -0.00145 3.13948 D81 1.13380 0.00100 -0.01785 -0.00506 -0.02291 1.11089 D82 3.06806 -0.00212 -0.01470 -0.02363 -0.03827 3.02979 D83 0.93683 -0.00192 -0.01003 -0.01540 -0.02534 0.91149 D84 -1.07030 -0.00492 -0.01909 -0.02780 -0.04680 -1.11710 D85 0.99656 0.00093 -0.01418 -0.00728 -0.02154 0.97502 D86 -1.13467 0.00113 -0.00951 0.00096 -0.00862 -1.14328 D87 3.14139 -0.00187 -0.01856 -0.01145 -0.03008 3.11132 D88 2.04964 -0.00000 -0.00122 -0.00582 -0.00705 2.04259 D89 -1.09285 -0.00014 -0.00252 -0.00588 -0.00840 -1.10125 D90 -2.16141 -0.00018 -0.00203 -0.00732 -0.00935 -2.17076 D91 0.97928 -0.00032 -0.00333 -0.00738 -0.01070 0.96858 D92 -0.05841 0.00005 -0.00134 -0.00631 -0.00765 -0.06606 D93 3.08229 -0.00010 -0.00264 -0.00636 -0.00900 3.07328 D94 -2.08061 -0.00008 0.00060 0.00199 0.00258 -2.07804 D95 1.07110 -0.00007 0.00004 -0.00055 -0.00050 1.07060 D96 2.12604 0.00021 0.00180 0.00412 0.00591 2.13194 D97 -1.00543 0.00022 0.00124 0.00158 0.00282 -1.00261 D98 0.02391 -0.00012 0.00073 0.00222 0.00295 0.02686 D99 -3.10756 -0.00011 0.00017 -0.00031 -0.00013 -3.10769 D100 0.15604 -0.00144 -0.01088 -0.02315 -0.03416 0.12188 D101 -2.96889 -0.00118 -0.00807 -0.02019 -0.02828 -2.99717 D102 -3.07885 -0.00094 -0.00803 -0.01579 -0.02399 -3.10284 D103 0.07941 -0.00068 -0.00523 -0.01283 -0.01812 0.06129 D104 -0.06209 0.00087 0.00615 0.01143 0.01749 -0.04459 D105 3.06294 0.00079 0.00343 0.00865 0.01203 3.07497 D106 3.08216 0.00102 0.00561 0.01079 0.01623 3.09838 D107 -0.07601 0.00093 0.00289 0.00801 0.01077 -0.06524 D108 -0.09635 0.00166 0.01299 0.01524 0.02817 -0.06818 D109 3.05952 0.00173 0.01274 0.01258 0.02536 3.08488 D110 3.04837 0.00045 0.00461 0.00703 0.01148 3.05985 D111 -0.07895 0.00052 0.00436 0.00438 0.00868 -0.07027 D112 -3.07831 -0.00167 -0.01252 -0.01239 -0.02484 -3.10316 D113 0.08059 -0.00133 -0.00928 -0.01014 -0.01937 0.06121 D114 0.05991 -0.00035 -0.00341 -0.00355 -0.00692 0.05299 D115 -3.06438 -0.00001 -0.00018 -0.00131 -0.00145 -3.06583 D116 -3.08206 -0.00051 -0.00331 -0.00481 -0.00796 -3.09001 D117 0.04986 -0.00062 -0.00423 -0.00555 -0.00965 0.04020 D118 0.04535 -0.00047 -0.00299 -0.00207 -0.00504 0.04031 D119 -3.10592 -0.00058 -0.00391 -0.00282 -0.00674 -3.11266 D120 -0.02139 -0.00021 -0.00142 -0.00078 -0.00217 -0.02356 D121 3.10991 -0.00020 -0.00083 0.00183 0.00100 3.11091 D122 3.12113 -0.00007 -0.00008 -0.00072 -0.00078 3.12035 D123 -0.03076 -0.00005 0.00051 0.00189 0.00239 -0.02837 D124 3.13737 0.00029 0.00227 0.00053 0.00279 3.14016 D125 -0.02143 -0.00002 -0.00093 -0.00162 -0.00251 -0.02394 D126 -0.00507 0.00015 0.00105 0.00047 0.00150 -0.00357 D127 3.11931 -0.00015 -0.00215 -0.00168 -0.00379 3.11552 D128 -3.14068 0.00007 0.00097 0.00130 0.00228 -3.13840 D129 0.01090 0.00019 0.00193 0.00209 0.00406 0.01497 D130 0.01038 0.00010 0.00045 -0.00108 -0.00061 0.00977 D131 -3.12121 0.00022 0.00141 -0.00030 0.00117 -3.12004 Item Value Threshold Converged? Maximum Force 0.063532 0.002500 NO RMS Force 0.009023 0.001667 NO Maximum Displacement 1.424105 0.010000 NO RMS Displacement 0.241728 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -6.647208 -0.442146 0.336885 2 8 0 -5.119048 -0.535816 0.598238 3 8 0 -7.281903 -0.636343 1.737202 4 8 0 -6.884870 1.054112 0.008873 5 8 0 -1.951756 0.720384 -1.729451 6 8 0 -2.669467 -1.775898 0.825781 7 8 0 0.088454 -0.952638 0.853677 8 8 0 -7.156157 -1.371095 -0.688745 9 8 0 0.951905 4.595709 -1.152653 10 8 0 4.194745 3.559331 1.813156 11 7 0 2.141834 0.187520 -0.830770 12 7 0 2.574327 4.049230 0.317548 13 7 0 1.553512 2.415059 -1.039230 14 7 0 4.149908 0.897220 0.945154 15 6 0 -1.648954 -0.335243 -0.814498 16 6 0 -2.760594 -0.481523 0.245154 17 6 0 -0.235264 -0.099683 -0.234559 18 6 0 -4.146077 -0.308855 -0.391076 19 6 0 0.834175 -0.182376 -1.350095 20 6 0 3.990609 -4.374970 -1.170035 21 6 0 6.065285 -3.567675 1.025612 22 6 0 1.659596 3.723711 -0.667876 23 6 0 2.336092 1.508039 -0.517459 24 6 0 3.431240 3.180229 0.935350 25 6 0 3.351593 1.804298 0.467064 26 6 0 3.081185 -0.764125 -0.462311 27 6 0 4.075518 -0.379160 0.483004 28 6 0 4.068770 -3.011705 -0.532690 29 6 0 5.020253 -2.642601 0.455115 30 6 0 3.125237 -2.069455 -0.970287 31 6 0 5.003318 -1.331534 0.934811 32 1 0 -7.702629 1.248228 -0.426429 33 1 0 -7.186026 -1.499016 2.115536 34 1 0 -1.877295 1.561453 -1.242535 35 1 0 -3.352922 -1.817886 1.515829 36 1 0 -0.067096 -1.870440 0.572120 37 1 0 2.602196 4.999012 0.610475 38 1 0 -1.640998 -1.254622 -1.413833 39 1 0 -2.630233 0.287885 1.023280 40 1 0 -0.218533 0.909525 0.190797 41 1 0 -4.264218 -1.035280 -1.203618 42 1 0 -4.256724 0.699168 -0.798952 43 1 0 0.569905 0.476096 -2.178300 44 1 0 0.840249 -1.195936 -1.753856 45 1 0 3.033627 -4.854325 -0.934204 46 1 0 4.053925 -4.291051 -2.260512 47 1 0 4.777553 -5.060305 -0.857773 48 1 0 5.925554 -3.683074 2.105836 49 1 0 7.068131 -3.157530 0.865255 50 1 0 6.059312 -4.569326 0.595863 51 1 0 2.434371 -2.361437 -1.731660 52 1 0 5.715776 -1.008357 1.664522 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1956622 0.0595029 0.0492305 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3319.8562714985 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.89346330 A.U. after 15 cycles Convg = 0.7733D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047196173 RMS 0.006530376 Step number 5 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.01D-01 RLast= 8.49D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00226 0.00230 0.00231 0.00455 0.00894 Eigenvalues --- 0.00934 0.01122 0.01294 0.01318 0.01397 Eigenvalues --- 0.01435 0.01466 0.01803 0.01885 0.01902 Eigenvalues --- 0.01917 0.01933 0.01974 0.02036 0.02059 Eigenvalues --- 0.02288 0.02456 0.02506 0.02509 0.02594 Eigenvalues --- 0.02701 0.02761 0.02809 0.02880 0.02909 Eigenvalues --- 0.03843 0.03989 0.04437 0.04447 0.04744 Eigenvalues --- 0.04847 0.05211 0.05335 0.05382 0.05459 Eigenvalues --- 0.05507 0.05564 0.05840 0.06939 0.06965 Eigenvalues --- 0.07116 0.07389 0.07393 0.07403 0.07653 Eigenvalues --- 0.09312 0.11517 0.12728 0.13805 0.14464 Eigenvalues --- 0.14580 0.15312 0.15952 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16021 Eigenvalues --- 0.16312 0.16563 0.17610 0.17921 0.19760 Eigenvalues --- 0.20294 0.21750 0.21884 0.21938 0.22017 Eigenvalues --- 0.23045 0.23357 0.23931 0.24303 0.24482 Eigenvalues --- 0.24597 0.24880 0.24968 0.24991 0.24997 Eigenvalues --- 0.24998 0.25000 0.25003 0.25034 0.25891 Eigenvalues --- 0.26630 0.26929 0.27475 0.28092 0.33234 Eigenvalues --- 0.33581 0.33914 0.34195 0.34260 0.34305 Eigenvalues --- 0.34384 0.34409 0.34508 0.34544 0.34572 Eigenvalues --- 0.34610 0.34659 0.34702 0.35286 0.35386 Eigenvalues --- 0.37467 0.39714 0.40968 0.40999 0.41199 Eigenvalues --- 0.41338 0.42022 0.42594 0.43222 0.43488 Eigenvalues --- 0.43732 0.44201 0.45031 0.48102 0.49693 Eigenvalues --- 0.51189 0.51322 0.51443 0.54067 0.55382 Eigenvalues --- 0.57343 0.59221 0.61155 0.62566 0.64336 Eigenvalues --- 0.66031 0.67189 0.75284 0.77189 0.83001 Eigenvalues --- 0.94661 0.95902 0.96753 0.99956 1.02843 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.74926 -1.74926 Cosine: 0.967 > 0.500 Length: 1.034 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.22399384 RMS(Int)= 0.01977249 Iteration 2 RMS(Cart)= 0.05756595 RMS(Int)= 0.00096461 Iteration 3 RMS(Cart)= 0.00183411 RMS(Int)= 0.00033823 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00033823 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93508 0.04079 0.02567 0.02531 0.05098 2.98605 R2 2.92843 0.04720 0.02809 0.02796 0.05605 2.98448 R3 2.92930 0.04495 0.02778 0.02716 0.05494 2.98424 R4 2.78624 0.01010 0.00228 0.00173 0.00401 2.79024 R5 2.65702 0.02201 0.02131 0.02108 0.04239 2.69941 R6 1.78930 0.02291 0.01388 0.01183 0.02571 1.81500 R7 1.78866 0.02334 0.01425 0.01218 0.02643 1.81509 R8 2.70117 -0.00098 -0.00233 -0.00385 -0.00619 2.69498 R9 1.84191 -0.00213 -0.00149 -0.00231 -0.00380 1.83811 R10 2.68636 0.00091 -0.00306 0.00589 0.00283 2.68919 R11 1.83706 -0.00203 -0.00158 -0.00090 -0.00248 1.83458 R12 2.68353 -0.00120 -0.00524 -0.00035 -0.00559 2.67794 R13 1.83783 -0.00155 -0.00203 -0.00048 -0.00251 1.83532 R14 2.31151 -0.00018 -0.00287 -0.00272 -0.00558 2.30593 R15 2.31227 -0.00128 -0.00451 -0.00388 -0.00839 2.30388 R16 2.74921 0.00903 0.01013 0.01034 0.02047 2.76968 R17 2.59084 0.00892 0.00751 0.00617 0.01335 2.60418 R18 2.62105 0.00490 0.00419 0.00251 0.00648 2.62753 R19 2.61422 0.02204 0.01626 0.01467 0.03112 2.64534 R20 2.58495 0.01485 0.01047 0.00816 0.01876 2.60371 R21 1.87899 0.01811 0.01235 0.00998 0.02232 1.90131 R22 2.57844 0.01736 0.01283 0.01016 0.02306 2.60150 R23 2.46923 0.00281 0.00161 0.00192 0.00342 2.47265 R24 2.45568 0.00162 0.00011 -0.00069 -0.00034 2.45534 R25 2.56910 0.00567 0.00645 0.00451 0.01127 2.58037 R26 2.91533 -0.00411 -0.00189 -0.00910 -0.01099 2.90434 R27 2.92165 -0.00189 0.00282 -0.00870 -0.00589 2.91577 R28 2.07399 0.00061 0.00126 -0.00001 0.00125 2.07524 R29 2.89946 -0.00188 -0.00337 -0.00256 -0.00593 2.89353 R30 2.08253 0.00095 0.00158 -0.00111 0.00047 2.08300 R31 2.92447 -0.00309 -0.00612 -0.00786 -0.01398 2.91049 R32 2.06984 0.00021 -0.00005 -0.00065 -0.00069 2.06914 R33 2.07171 -0.00023 -0.00015 -0.00204 -0.00219 2.06952 R34 2.06553 -0.00010 -0.00172 -0.00061 -0.00232 2.06321 R35 2.06088 0.00013 -0.00140 0.00245 0.00105 2.06193 R36 2.06176 -0.00022 -0.00141 -0.00177 -0.00317 2.05859 R37 2.84767 0.00341 0.00522 0.00370 0.00891 2.85658 R38 2.07114 0.00070 0.00089 0.00048 0.00137 2.07251 R39 2.07026 0.00070 0.00071 0.00045 0.00116 2.07141 R40 2.05839 0.00105 0.00028 0.00052 0.00079 2.05918 R41 2.84924 0.00425 0.00539 0.00371 0.00910 2.85834 R42 2.06985 0.00083 0.00086 0.00064 0.00150 2.07135 R43 2.06977 0.00068 0.00080 0.00044 0.00123 2.07101 R44 2.05973 0.00103 0.00021 0.00050 0.00071 2.06044 R45 2.73083 0.01362 0.00999 0.00767 0.01741 2.74825 R46 2.75072 0.02349 0.02248 0.02069 0.04309 2.79381 R47 2.69279 0.00188 -0.00191 0.00011 -0.00181 2.69098 R48 2.64823 -0.00253 -0.00052 0.00068 0.00009 2.64831 R49 2.65368 -0.00009 0.00054 0.00086 0.00137 2.65504 R50 2.68402 -0.00112 0.00043 0.00062 0.00117 2.68519 R51 2.65207 -0.00336 -0.00447 -0.00381 -0.00824 2.64383 R52 2.63838 -0.00522 -0.00627 -0.00521 -0.01140 2.62698 R53 2.01966 0.01140 0.00967 0.00682 0.01649 2.03615 R54 2.02167 0.01165 0.01051 0.00849 0.01900 2.04067 A1 1.81663 -0.00626 -0.01692 -0.01239 -0.03018 1.78645 A2 1.81798 -0.00599 -0.01409 -0.01225 -0.02727 1.79071 A3 2.00279 0.00442 0.01386 0.00960 0.02364 2.02643 A4 1.82284 -0.00598 -0.01621 -0.01107 -0.02818 1.79466 A5 1.99133 0.00605 0.01435 0.01122 0.02577 2.01710 A6 1.99110 0.00522 0.01297 0.00994 0.02308 2.01417 A7 2.15642 -0.00412 -0.01772 -0.02076 -0.03848 2.11794 A8 2.01946 -0.00294 -0.01950 -0.02002 -0.03952 1.97995 A9 2.01278 -0.00462 -0.02375 -0.02171 -0.04545 1.96733 A10 1.87687 0.00316 0.00672 0.00942 0.01615 1.89302 A11 1.85895 0.00081 0.00290 0.00402 0.00692 1.86587 A12 1.88444 0.00289 0.00848 0.00790 0.01638 1.90081 A13 2.04185 -0.00014 -0.00404 -0.00218 -0.00713 2.03472 A14 2.12837 0.00297 0.00742 0.00471 0.01135 2.13972 A15 2.09923 -0.00260 0.00425 0.00499 0.00627 2.10550 A16 2.19747 0.00544 0.01251 0.00966 0.02216 2.21963 A17 2.04109 -0.00222 -0.00720 -0.00658 -0.01378 2.02732 A18 2.04453 -0.00322 -0.00533 -0.00312 -0.00845 2.03608 A19 2.10659 -0.00413 -0.00768 -0.00503 -0.01321 2.09338 A20 2.09055 -0.00700 -0.01145 -0.00756 -0.01963 2.07092 A21 1.93590 0.00548 0.00562 0.04958 0.05557 1.99147 A22 1.89788 0.00150 -0.00401 0.01494 0.01091 1.90879 A23 1.84485 -0.00274 -0.00950 -0.00909 -0.01805 1.82680 A24 1.99948 -0.00679 0.00724 -0.03581 -0.02923 1.97024 A25 1.87642 -0.00061 -0.00896 -0.02620 -0.03507 1.84135 A26 1.90270 0.00340 0.00840 0.00736 0.01493 1.91763 A27 1.89726 -0.00581 -0.00899 -0.04143 -0.05033 1.84692 A28 1.90680 0.00263 -0.00507 0.01136 0.00627 1.91307 A29 1.91743 0.00161 0.01270 -0.00429 0.00849 1.92592 A30 1.93390 0.00246 0.00193 0.01279 0.01446 1.94836 A31 1.91086 0.00071 0.00493 0.01180 0.01657 1.92743 A32 1.89762 -0.00154 -0.00526 0.00979 0.00422 1.90183 A33 1.98710 0.00052 0.01884 -0.01046 0.00852 1.99561 A34 1.94203 0.00334 0.00825 0.01660 0.02501 1.96705 A35 1.82590 -0.00111 -0.00468 0.00585 0.00128 1.82718 A36 1.93194 -0.00402 -0.01494 -0.00491 -0.02015 1.91180 A37 1.87551 0.00179 0.00023 -0.00198 -0.00221 1.87330 A38 1.89506 -0.00041 -0.00836 -0.00515 -0.01376 1.88130 A39 1.89118 -0.00710 -0.01554 -0.01847 -0.03393 1.85726 A40 1.91768 0.00118 0.00021 -0.00218 -0.00177 1.91591 A41 1.91918 0.00190 -0.00225 -0.00513 -0.00720 1.91198 A42 1.90718 0.00267 0.00536 0.01427 0.01931 1.92649 A43 1.92829 0.00264 0.00907 0.00991 0.01860 1.94689 A44 1.90033 -0.00126 0.00330 0.00169 0.00450 1.90483 A45 1.92863 0.00428 0.00549 0.00811 0.01364 1.94226 A46 1.91281 -0.00098 -0.00807 -0.00517 -0.01328 1.89954 A47 1.94260 -0.00420 -0.01233 -0.01089 -0.02329 1.91931 A48 1.92591 -0.00276 -0.00630 -0.01270 -0.01895 1.90696 A49 1.89679 0.00105 0.00727 0.00433 0.01173 1.90851 A50 1.85586 0.00247 0.01417 0.01634 0.03048 1.88634 A51 1.92832 0.00088 0.00184 0.00074 0.00259 1.93091 A52 1.92698 0.00059 0.00074 0.00046 0.00120 1.92818 A53 1.99377 -0.00237 -0.00497 -0.00420 -0.00916 1.98461 A54 1.87355 -0.00080 -0.00284 -0.00107 -0.00391 1.86964 A55 1.86916 0.00073 0.00201 0.00176 0.00377 1.87293 A56 1.86690 0.00104 0.00333 0.00250 0.00583 1.87273 A57 1.92771 0.00080 0.00060 0.00050 0.00110 1.92880 A58 1.92780 0.00100 0.00186 0.00105 0.00292 1.93071 A59 1.99418 -0.00211 -0.00420 -0.00343 -0.00763 1.98656 A60 1.87617 -0.00107 -0.00347 -0.00214 -0.00561 1.87055 A61 1.86641 0.00066 0.00215 0.00174 0.00390 1.87030 A62 1.86650 0.00072 0.00307 0.00235 0.00543 1.87194 A63 2.09107 -0.00227 -0.00368 -0.00234 -0.00620 2.08488 A64 2.13044 0.00394 0.00638 0.00483 0.01103 2.14147 A65 2.06118 -0.00163 -0.00273 -0.00137 -0.00435 2.05683 A66 2.08573 -0.00548 -0.00861 -0.00627 -0.01401 2.07171 A67 2.04061 -0.00279 -0.00307 -0.00135 -0.00568 2.03493 A68 2.15389 0.00833 0.01236 0.00881 0.02122 2.17511 A69 2.11539 0.00673 0.00877 0.00887 0.01776 2.13315 A70 2.16253 0.00205 0.00517 0.00255 0.00784 2.17037 A71 2.00527 -0.00878 -0.01393 -0.01142 -0.02561 1.97966 A72 2.14034 0.00543 0.01129 0.00866 0.01942 2.15977 A73 2.10347 -0.00628 -0.01177 -0.01026 -0.02136 2.08212 A74 2.03915 0.00085 0.00040 0.00171 0.00194 2.04109 A75 2.05269 0.00207 0.00251 0.00159 0.00312 2.05581 A76 2.17012 -0.00234 -0.00240 0.00163 -0.00013 2.16999 A77 2.06029 0.00027 -0.00018 -0.00324 -0.00330 2.05699 A78 2.11453 0.00546 0.00900 0.00688 0.01549 2.13002 A79 2.08427 -0.00407 -0.00705 -0.00810 -0.01475 2.06953 A80 2.08433 -0.00140 -0.00193 0.00123 -0.00072 2.08360 A81 2.17001 -0.00412 -0.00485 -0.00505 -0.00991 2.16010 A82 2.02711 0.00186 0.00250 0.00187 0.00436 2.03147 A83 2.08606 0.00226 0.00235 0.00318 0.00555 2.09161 A84 2.17490 -0.00238 -0.00133 -0.00136 -0.00272 2.17218 A85 2.04266 0.00324 0.00477 0.00486 0.00961 2.05227 A86 2.06560 -0.00086 -0.00342 -0.00350 -0.00688 2.05872 A87 2.13352 -0.00125 -0.00023 0.00067 0.00026 2.13378 A88 2.08562 0.00196 0.00505 0.00597 0.01110 2.09672 A89 2.06383 -0.00071 -0.00489 -0.00656 -0.01136 2.05247 A90 2.13451 0.00099 0.00384 0.00217 0.00590 2.14042 A91 2.04270 -0.00083 -0.00391 -0.00307 -0.00693 2.03577 A92 2.10592 -0.00016 0.00006 0.00091 0.00102 2.10694 D1 -3.05038 0.00475 0.00836 -0.00117 0.00656 -3.04382 D2 -1.14489 -0.00610 -0.02110 -0.02195 -0.04243 -1.18732 D3 1.04431 -0.00110 -0.00621 -0.01232 -0.01851 1.02580 D4 -1.18684 -0.00671 -0.02585 -0.03235 -0.05754 -1.24438 D5 -3.08875 0.00419 0.00220 -0.01062 -0.00908 -3.09783 D6 1.00893 -0.00187 -0.01154 -0.02219 -0.03374 0.97519 D7 2.83346 0.00434 0.00852 -0.00224 0.00568 2.83913 D8 -1.54881 -0.00677 -0.02157 -0.02409 -0.04506 -1.59386 D9 0.63685 -0.00018 -0.00696 -0.01171 -0.01868 0.61818 D10 3.13408 0.00016 0.00369 -0.00142 0.00234 3.13642 D11 -1.06650 -0.00018 0.00090 0.00351 0.00455 -1.06195 D12 1.02488 0.00019 0.00370 0.00102 0.00451 1.02939 D13 1.21069 -0.00017 0.04263 0.10922 0.15235 1.36304 D14 -1.00310 0.00356 0.03229 0.10907 0.14073 -0.86237 D15 -3.04380 0.00031 0.02950 0.09799 0.12763 -2.91617 D16 3.09428 -0.00048 0.03981 0.00792 0.04765 -3.14126 D17 -1.07659 0.00056 0.03346 0.00507 0.03867 -1.03792 D18 1.00367 0.00124 0.03164 0.02137 0.05296 1.05663 D19 0.92528 -0.00335 -0.07851 -0.15473 -0.23297 0.69230 D20 -1.27250 -0.00109 -0.07989 -0.15344 -0.23352 -1.50602 D21 2.96767 -0.00162 -0.07146 -0.15886 -0.23039 2.73728 D22 -1.23221 0.00035 -0.01182 -0.01390 -0.02555 -1.25776 D23 0.89383 -0.00096 -0.02145 -0.02792 -0.04918 0.84466 D24 2.94175 -0.00107 -0.01656 -0.01759 -0.03382 2.90793 D25 1.73237 0.00152 0.03099 0.03459 0.06530 1.79767 D26 -2.42477 0.00021 0.02136 0.02058 0.04167 -2.38310 D27 -0.37685 0.00011 0.02625 0.03091 0.05703 -0.31983 D28 -0.35239 0.00378 0.08559 0.09351 0.17892 -0.17348 D29 2.70947 0.00493 0.09482 0.10991 0.20383 2.91330 D30 2.96309 0.00204 0.04308 0.04589 0.08939 3.05248 D31 -0.25823 0.00319 0.05231 0.06228 0.11430 -0.14392 D32 -2.72462 -0.00404 -0.09262 -0.10034 -0.19387 -2.91849 D33 0.43146 -0.00323 -0.07786 -0.09879 -0.17746 0.25401 D34 0.23426 -0.00256 -0.04948 -0.05099 -0.10073 0.13353 D35 -2.89284 -0.00175 -0.03472 -0.04944 -0.08432 -2.97715 D36 -3.13189 0.00041 -0.00894 0.00852 -0.00053 -3.13242 D37 0.04278 -0.00109 -0.00807 -0.02914 -0.03714 0.00564 D38 0.02429 0.00056 -0.00704 0.01199 0.00476 0.02905 D39 -3.08422 -0.00095 -0.00617 -0.02568 -0.03186 -3.11608 D40 -3.12328 0.00039 0.00136 0.00654 0.00769 -3.11559 D41 0.01697 0.00028 0.00237 0.00510 0.00738 0.02435 D42 0.00371 0.00026 -0.00055 0.00305 0.00235 0.00605 D43 -3.13923 0.00015 0.00046 0.00161 0.00203 -3.13720 D44 3.12481 -0.00062 0.00273 -0.01284 -0.01040 3.11441 D45 -0.05066 0.00079 0.00165 0.02558 0.02713 -0.02353 D46 3.05526 0.00084 0.01908 0.01750 0.03603 3.09129 D47 -0.00116 0.00020 0.01014 0.00053 0.01042 0.00927 D48 0.03995 -0.00030 0.00167 -0.00381 -0.00166 0.03829 D49 -3.12498 -0.00034 -0.00324 0.00155 -0.00127 -3.12626 D50 -0.06685 0.00011 0.00038 0.01558 0.01607 -0.05079 D51 3.06327 0.00004 0.00274 0.01616 0.01871 3.08198 D52 2.79773 -0.00000 -0.21280 0.04739 -0.16550 2.63223 D53 0.70215 -0.00105 -0.20196 0.05189 -0.15012 0.55203 D54 -1.39076 -0.00114 -0.19980 0.02417 -0.17589 -1.56665 D55 -1.32886 0.00122 -0.20825 0.07986 -0.12868 -1.45754 D56 2.85875 0.00018 -0.19740 0.08436 -0.11330 2.74545 D57 0.76583 0.00009 -0.19525 0.05663 -0.13907 0.62676 D58 0.78863 0.00073 -0.19932 0.04702 -0.15179 0.63683 D59 -1.30695 -0.00032 -0.18847 0.05152 -0.13641 -1.44336 D60 2.88332 -0.00041 -0.18632 0.02379 -0.16218 2.72114 D61 2.96399 0.00073 -0.06644 -0.08870 -0.15523 2.80876 D62 -1.11610 0.00233 -0.05260 -0.07862 -0.13143 -1.24753 D63 0.95059 0.00066 -0.07123 -0.08879 -0.16015 0.79044 D64 0.78718 -0.00274 -0.07594 -0.13982 -0.21570 0.57148 D65 2.99027 -0.00113 -0.06210 -0.12974 -0.19191 2.79837 D66 -1.22622 -0.00281 -0.08073 -0.13991 -0.22062 -1.44684 D67 -1.31582 0.00010 -0.07533 -0.08754 -0.16268 -1.47850 D68 0.88728 0.00171 -0.06150 -0.07746 -0.13889 0.74839 D69 2.95397 0.00003 -0.08012 -0.08762 -0.16760 2.78637 D70 0.98706 0.00196 0.00511 0.00763 0.01279 0.99985 D71 -1.10214 0.00319 0.01093 0.01290 0.02408 -1.07806 D72 3.09061 0.00143 -0.00188 -0.00428 -0.00633 3.08428 D73 3.07693 -0.00202 -0.00809 -0.02843 -0.03655 3.04038 D74 0.98773 -0.00080 -0.00227 -0.02315 -0.02526 0.96248 D75 -1.10270 -0.00256 -0.01508 -0.04034 -0.05567 -1.15837 D76 -1.10544 -0.00062 -0.00417 0.00026 -0.00391 -1.10935 D77 3.08855 0.00061 0.00166 0.00553 0.00738 3.09593 D78 0.99811 -0.00115 -0.01116 -0.01166 -0.02303 0.97508 D79 -1.02540 0.00043 -0.01189 -0.02411 -0.03604 -1.06145 D80 3.13948 0.00066 -0.00120 -0.01455 -0.01577 3.12371 D81 1.11089 -0.00137 -0.01895 -0.02964 -0.04855 1.06235 D82 3.02979 0.00029 -0.03165 -0.01932 -0.05083 2.97896 D83 0.91149 0.00052 -0.02096 -0.00976 -0.03055 0.88093 D84 -1.11710 -0.00151 -0.03871 -0.02484 -0.06333 -1.18043 D85 0.97502 0.00069 -0.01781 -0.01097 -0.02899 0.94604 D86 -1.14328 0.00092 -0.00713 -0.00141 -0.00871 -1.15199 D87 3.11132 -0.00112 -0.02488 -0.01649 -0.04149 3.06983 D88 2.04259 -0.00008 -0.00583 -0.01477 -0.02061 2.02199 D89 -1.10125 -0.00017 -0.00695 -0.01495 -0.02190 -1.12315 D90 -2.17076 -0.00016 -0.00773 -0.01533 -0.02307 -2.19383 D91 0.96858 -0.00025 -0.00885 -0.01552 -0.02436 0.94422 D92 -0.06606 -0.00002 -0.00633 -0.01467 -0.02100 -0.08705 D93 3.07328 -0.00011 -0.00745 -0.01485 -0.02229 3.05100 D94 -2.07804 -0.00005 0.00213 0.00189 0.00401 -2.07403 D95 1.07060 -0.00003 -0.00042 0.00113 0.00073 1.07132 D96 2.13194 0.00014 0.00489 0.00357 0.00844 2.14038 D97 -1.00261 0.00016 0.00234 0.00281 0.00516 -0.99745 D98 0.02686 -0.00007 0.00244 0.00213 0.00456 0.03142 D99 -3.10769 -0.00004 -0.00011 0.00137 0.00128 -3.10642 D100 0.12188 -0.00130 -0.02825 -0.03536 -0.06377 0.05811 D101 -2.99717 -0.00116 -0.02339 -0.04038 -0.06385 -3.06102 D102 -3.10284 -0.00081 -0.01984 -0.01904 -0.03907 3.14127 D103 0.06129 -0.00068 -0.01498 -0.02406 -0.03915 0.02214 D104 -0.04459 0.00064 0.01447 0.01395 0.02825 -0.01635 D105 3.07497 0.00067 0.00995 0.01911 0.02887 3.10383 D106 3.09838 0.00075 0.01342 0.01542 0.02856 3.12695 D107 -0.06524 0.00077 0.00890 0.02059 0.02918 -0.03606 D108 -0.06818 0.00111 0.02330 0.01155 0.03453 -0.03365 D109 3.08488 0.00119 0.02098 0.01103 0.03196 3.11684 D110 3.05985 0.00032 0.00950 0.01013 0.01922 3.07907 D111 -0.07027 0.00040 0.00718 0.00961 0.01665 -0.05362 D112 -3.10316 -0.00108 -0.02055 -0.00887 -0.02933 -3.13249 D113 0.06121 -0.00094 -0.01602 -0.01322 -0.02921 0.03200 D114 0.05299 -0.00028 -0.00573 -0.00735 -0.01295 0.04003 D115 -3.06583 -0.00014 -0.00120 -0.01170 -0.01284 -3.07866 D116 -3.09001 -0.00034 -0.00658 -0.00718 -0.01342 -3.10343 D117 0.04020 -0.00040 -0.00798 -0.00624 -0.01393 0.02627 D118 0.04031 -0.00036 -0.00417 -0.00657 -0.01074 0.02957 D119 -3.11266 -0.00041 -0.00557 -0.00563 -0.01126 -3.12391 D120 -0.02356 -0.00011 -0.00180 0.00054 -0.00122 -0.02478 D121 3.11091 -0.00013 0.00083 0.00133 0.00213 3.11304 D122 3.12035 -0.00002 -0.00065 0.00073 0.00011 3.12047 D123 -0.02837 -0.00003 0.00198 0.00152 0.00347 -0.02490 D124 3.14016 0.00019 0.00230 0.00193 0.00420 -3.13882 D125 -0.02394 0.00009 -0.00207 0.00639 0.00436 -0.01958 D126 -0.00357 0.00010 0.00124 0.00175 0.00294 -0.00062 D127 3.11552 -0.00001 -0.00314 0.00620 0.00310 3.11862 D128 -3.13840 0.00006 0.00189 0.00167 0.00358 -3.13482 D129 0.01497 0.00012 0.00336 0.00072 0.00417 0.01914 D130 0.00977 0.00009 -0.00050 0.00095 0.00051 0.01028 D131 -3.12004 0.00016 0.00097 0.00000 0.00110 -3.11894 Item Value Threshold Converged? Maximum Force 0.047196 0.002500 NO RMS Force 0.006530 0.001667 NO Maximum Displacement 1.310348 0.010000 NO RMS Displacement 0.266965 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.691790 -0.383309 -0.343473 2 8 0 5.142466 -0.624694 -0.538947 3 8 0 7.298636 -0.993715 -1.667627 4 8 0 6.830492 1.172079 -0.578778 5 8 0 1.954682 1.017005 1.619916 6 8 0 2.760972 -1.950100 -0.254648 7 8 0 0.113404 -0.929075 -0.898602 8 8 0 7.274128 -0.887803 0.916098 9 8 0 -0.925719 4.585919 0.901947 10 8 0 -4.641903 3.567427 -1.496876 11 7 0 -2.109871 0.154603 0.706237 12 7 0 -2.779396 4.038584 -0.278226 13 7 0 -1.493630 2.378545 0.838123 14 7 0 -4.361609 0.866265 -0.794255 15 6 0 1.694235 -0.163928 0.864011 16 6 0 2.809453 -0.533626 -0.126795 17 6 0 0.309815 -0.046889 0.192892 18 6 0 4.187222 -0.111197 0.390753 19 6 0 -0.792586 -0.168734 1.261527 20 6 0 -3.724602 -4.509012 0.952647 21 6 0 -6.107163 -3.668429 -0.872938 22 6 0 -1.677425 3.704761 0.517896 23 6 0 -2.350524 1.481434 0.422167 24 6 0 -3.729039 3.180065 -0.787662 25 6 0 -3.521495 1.771301 -0.390126 26 6 0 -3.044036 -0.821222 0.377012 27 6 0 -4.167655 -0.427914 -0.404379 28 6 0 -3.931192 -3.106983 0.426641 29 6 0 -5.026439 -2.724769 -0.393978 30 6 0 -2.971113 -2.157530 0.792896 31 6 0 -5.116680 -1.392822 -0.781601 32 1 0 7.657088 1.526090 -0.241161 33 1 0 7.254213 -1.952540 -1.701720 34 1 0 1.775890 1.789249 1.056190 35 1 0 3.461065 -2.201386 -0.878518 36 1 0 0.510046 -1.789104 -0.683484 37 1 0 -2.876577 5.011458 -0.515654 38 1 0 1.681764 -0.972540 1.606956 39 1 0 2.631142 -0.054333 -1.103269 40 1 0 0.242820 0.954806 -0.244169 41 1 0 4.369269 -0.537952 1.382758 42 1 0 4.278938 0.975333 0.446172 43 1 0 -0.577224 0.518938 2.080849 44 1 0 -0.796285 -1.181635 1.662426 45 1 0 -2.806584 -4.945062 0.540450 46 1 0 -3.614821 -4.497120 2.043216 47 1 0 -4.541572 -5.190363 0.716627 48 1 0 -6.115791 -3.718450 -1.967874 49 1 0 -7.095505 -3.315407 -0.557315 50 1 0 -5.995554 -4.688781 -0.505153 51 1 0 -2.167764 -2.481534 1.433692 52 1 0 -5.941792 -1.049391 -1.387720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1975488 0.0588525 0.0481348 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3306.1710866506 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.91300864 A.U. after 16 cycles Convg = 0.5828D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023430090 RMS 0.003075351 Step number 6 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.26D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00229 0.00230 0.00290 0.00478 0.00888 Eigenvalues --- 0.00933 0.01015 0.01294 0.01319 0.01402 Eigenvalues --- 0.01436 0.01466 0.01801 0.01840 0.01900 Eigenvalues --- 0.01908 0.01931 0.01964 0.02029 0.02040 Eigenvalues --- 0.02211 0.02440 0.02503 0.02506 0.02594 Eigenvalues --- 0.02695 0.02763 0.02810 0.02891 0.02922 Eigenvalues --- 0.03785 0.03945 0.04355 0.04435 0.04863 Eigenvalues --- 0.05044 0.05290 0.05321 0.05438 0.05502 Eigenvalues --- 0.05548 0.05577 0.05710 0.06987 0.06998 Eigenvalues --- 0.07038 0.07380 0.07387 0.07401 0.07491 Eigenvalues --- 0.09407 0.11476 0.12798 0.13679 0.14237 Eigenvalues --- 0.14343 0.15612 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16017 0.16067 Eigenvalues --- 0.16430 0.17167 0.17633 0.18116 0.19754 Eigenvalues --- 0.20705 0.21706 0.21718 0.21790 0.22141 Eigenvalues --- 0.23051 0.23362 0.23963 0.24295 0.24829 Eigenvalues --- 0.24881 0.24959 0.24989 0.24997 0.24999 Eigenvalues --- 0.25000 0.25000 0.25009 0.25037 0.25879 Eigenvalues --- 0.26637 0.27324 0.27477 0.28076 0.33071 Eigenvalues --- 0.33547 0.33912 0.34193 0.34278 0.34303 Eigenvalues --- 0.34382 0.34408 0.34484 0.34528 0.34565 Eigenvalues --- 0.34596 0.34647 0.34700 0.35286 0.35386 Eigenvalues --- 0.37495 0.39710 0.40984 0.41008 0.41157 Eigenvalues --- 0.41319 0.42060 0.42649 0.43225 0.43509 Eigenvalues --- 0.43734 0.44214 0.45102 0.48152 0.49856 Eigenvalues --- 0.51190 0.51329 0.51486 0.54142 0.55123 Eigenvalues --- 0.57388 0.59370 0.61239 0.62838 0.64765 Eigenvalues --- 0.66032 0.67273 0.75054 0.77188 0.82800 Eigenvalues --- 0.94655 0.95901 0.96699 0.99948 1.03055 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.925 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.59723 -0.59723 Cosine: 0.925 > 0.500 Length: 1.081 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.21357845 RMS(Int)= 0.01157912 Iteration 2 RMS(Cart)= 0.02084006 RMS(Int)= 0.00025579 Iteration 3 RMS(Cart)= 0.00026369 RMS(Int)= 0.00022878 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022878 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.98605 0.02029 0.01691 0.02080 0.03771 3.02377 R2 2.98448 0.02343 0.01859 0.02271 0.04130 3.02578 R3 2.98424 0.02220 0.01823 0.02224 0.04047 3.02470 R4 2.79024 0.00366 0.00133 0.00019 0.00151 2.79176 R5 2.69941 0.01195 0.01406 0.01905 0.03311 2.73252 R6 1.81500 0.00967 0.00853 0.00885 0.01738 1.83238 R7 1.81509 0.00989 0.00877 0.00916 0.01793 1.83302 R8 2.69498 -0.00165 -0.00205 -0.00622 -0.00827 2.68671 R9 1.83811 -0.00058 -0.00126 -0.00088 -0.00214 1.83597 R10 2.68919 0.00353 0.00094 0.00717 0.00811 2.69730 R11 1.83458 0.00014 -0.00082 0.00100 0.00017 1.83476 R12 2.67794 0.00046 -0.00186 -0.00078 -0.00264 2.67531 R13 1.83532 0.00159 -0.00083 0.00269 0.00186 1.83718 R14 2.30593 0.00008 -0.00185 -0.00211 -0.00396 2.30197 R15 2.30388 -0.00026 -0.00278 -0.00314 -0.00592 2.29796 R16 2.76968 0.00416 0.00679 0.00803 0.01482 2.78450 R17 2.60418 0.00363 0.00443 0.00439 0.00856 2.61274 R18 2.62753 0.00188 0.00215 0.00177 0.00373 2.63126 R19 2.64534 0.00929 0.01032 0.01064 0.02110 2.66644 R20 2.60371 0.00558 0.00622 0.00533 0.01164 2.61535 R21 1.90131 0.00720 0.00741 0.00690 0.01431 1.91562 R22 2.60150 0.00644 0.00765 0.00671 0.01443 2.61593 R23 2.47265 0.00156 0.00113 0.00178 0.00284 2.47549 R24 2.45534 0.00058 -0.00011 -0.00039 -0.00032 2.45502 R25 2.58037 0.00197 0.00374 0.00346 0.00745 2.58783 R26 2.90434 0.00015 -0.00365 0.00556 0.00191 2.90624 R27 2.91577 -0.00017 -0.00195 0.00504 0.00308 2.91885 R28 2.07524 0.00002 0.00041 0.00001 0.00042 2.07566 R29 2.89353 -0.00258 -0.00197 -0.00823 -0.01020 2.88333 R30 2.08300 -0.00102 0.00016 -0.00342 -0.00327 2.07974 R31 2.91049 -0.00064 -0.00464 -0.00347 -0.00810 2.90239 R32 2.06914 0.00025 -0.00023 0.00009 -0.00014 2.06901 R33 2.06952 -0.00030 -0.00073 -0.00114 -0.00186 2.06765 R34 2.06321 0.00057 -0.00077 0.00108 0.00031 2.06351 R35 2.06193 0.00005 0.00035 0.00050 0.00085 2.06278 R36 2.05859 -0.00044 -0.00105 -0.00219 -0.00324 2.05535 R37 2.85658 0.00123 0.00296 0.00262 0.00558 2.86216 R38 2.07251 0.00026 0.00045 0.00038 0.00084 2.07334 R39 2.07141 0.00016 0.00038 0.00001 0.00040 2.07181 R40 2.05918 0.00034 0.00026 -0.00015 0.00012 2.05930 R41 2.85834 0.00147 0.00302 0.00222 0.00524 2.86358 R42 2.07135 0.00029 0.00050 0.00033 0.00082 2.07217 R43 2.07101 0.00022 0.00041 0.00025 0.00066 2.07167 R44 2.06044 0.00035 0.00024 -0.00014 0.00010 2.06054 R45 2.74825 0.00484 0.00578 0.00379 0.00937 2.75762 R46 2.79381 0.01057 0.01430 0.01629 0.03051 2.82432 R47 2.69098 0.00113 -0.00060 -0.00037 -0.00100 2.68998 R48 2.64831 -0.00106 0.00003 0.00046 0.00042 2.64873 R49 2.65504 0.00000 0.00045 0.00073 0.00115 2.65619 R50 2.68519 -0.00012 0.00039 0.00145 0.00195 2.68714 R51 2.64383 -0.00105 -0.00273 -0.00233 -0.00502 2.63881 R52 2.62698 -0.00152 -0.00378 -0.00262 -0.00634 2.62064 R53 2.03615 0.00413 0.00547 0.00400 0.00948 2.04562 R54 2.04067 0.00441 0.00630 0.00535 0.01165 2.05233 A1 1.78645 -0.00220 -0.01001 -0.00722 -0.01761 1.76884 A2 1.79071 -0.00200 -0.00905 -0.00515 -0.01461 1.77610 A3 2.02643 0.00143 0.00784 0.00540 0.01332 2.03975 A4 1.79466 -0.00220 -0.00935 -0.00674 -0.01648 1.77818 A5 2.01710 0.00216 0.00855 0.00591 0.01455 2.03165 A6 2.01417 0.00174 0.00766 0.00460 0.01233 2.02650 A7 2.11794 -0.00236 -0.01277 -0.01661 -0.02938 2.08856 A8 1.97995 -0.00104 -0.01311 -0.01333 -0.02644 1.95351 A9 1.96733 -0.00138 -0.01508 -0.01341 -0.02849 1.93885 A10 1.89302 0.00196 0.00536 0.00776 0.01312 1.90613 A11 1.86587 -0.00026 0.00229 -0.00088 0.00142 1.86729 A12 1.90081 -0.00178 0.00543 -0.00964 -0.00421 1.89660 A13 2.03472 0.00026 -0.00237 -0.00172 -0.00458 2.03013 A14 2.13972 0.00088 0.00377 0.00201 0.00529 2.14501 A15 2.10550 -0.00109 0.00208 0.00267 0.00241 2.10791 A16 2.21963 0.00181 0.00735 0.00568 0.01307 2.23269 A17 2.02732 -0.00084 -0.00457 -0.00487 -0.00946 2.01786 A18 2.03608 -0.00097 -0.00280 -0.00085 -0.00368 2.03240 A19 2.09338 -0.00107 -0.00438 -0.00226 -0.00692 2.08646 A20 2.07092 -0.00213 -0.00651 -0.00367 -0.01071 2.06021 A21 1.99147 0.00053 0.01844 -0.00063 0.01802 2.00949 A22 1.90879 0.00509 0.00362 0.01705 0.02068 1.92947 A23 1.82680 -0.00154 -0.00599 -0.00533 -0.01106 1.81574 A24 1.97024 -0.00613 -0.00970 -0.00827 -0.01840 1.95184 A25 1.84135 0.00184 -0.01163 -0.00224 -0.01387 1.82747 A26 1.91763 0.00040 0.00495 -0.00140 0.00305 1.92068 A27 1.84692 -0.00285 -0.01670 -0.00247 -0.01916 1.82776 A28 1.91307 0.00290 0.00208 0.01112 0.01326 1.92633 A29 1.92592 -0.00080 0.00282 -0.01339 -0.01055 1.91537 A30 1.94836 0.00082 0.00480 0.00332 0.00806 1.95641 A31 1.92743 0.00057 0.00550 0.00306 0.00840 1.93583 A32 1.90183 -0.00066 0.00140 -0.00180 -0.00056 1.90128 A33 1.99561 -0.00255 0.00283 -0.00423 -0.00146 1.99415 A34 1.96705 0.00013 0.00830 -0.00966 -0.00139 1.96566 A35 1.82718 0.00137 0.00042 0.01898 0.01942 1.84660 A36 1.91180 0.00134 -0.00668 -0.00661 -0.01341 1.89838 A37 1.87330 0.00073 -0.00073 0.00763 0.00670 1.88000 A38 1.88130 -0.00093 -0.00457 -0.00395 -0.00856 1.87274 A39 1.85726 -0.00116 -0.01126 -0.00248 -0.01371 1.84354 A40 1.91591 -0.00019 -0.00059 -0.00171 -0.00218 1.91373 A41 1.91198 0.00088 -0.00239 -0.00014 -0.00251 1.90946 A42 1.92649 0.00088 0.00641 0.00560 0.01189 1.93838 A43 1.94689 -0.00039 0.00617 -0.00447 0.00152 1.94841 A44 1.90483 -0.00003 0.00149 0.00303 0.00433 1.90916 A45 1.94226 0.00307 0.00452 0.01089 0.01546 1.95772 A46 1.89954 -0.00127 -0.00440 -0.01024 -0.01463 1.88491 A47 1.91931 -0.00177 -0.00773 -0.00548 -0.01329 1.90602 A48 1.90696 -0.00100 -0.00629 -0.00550 -0.01170 1.89526 A49 1.90851 -0.00012 0.00389 0.00174 0.00570 1.91422 A50 1.88634 0.00105 0.01011 0.00848 0.01856 1.90490 A51 1.93091 0.00024 0.00086 0.00018 0.00104 1.93195 A52 1.92818 0.00023 0.00040 0.00020 0.00060 1.92878 A53 1.98461 -0.00079 -0.00304 -0.00181 -0.00484 1.97977 A54 1.86964 -0.00026 -0.00130 -0.00096 -0.00225 1.86738 A55 1.87293 0.00026 0.00125 0.00102 0.00227 1.87520 A56 1.87273 0.00034 0.00193 0.00144 0.00338 1.87611 A57 1.92880 0.00031 0.00036 0.00006 0.00042 1.92923 A58 1.93071 0.00031 0.00097 0.00037 0.00134 1.93205 A59 1.98656 -0.00074 -0.00253 -0.00172 -0.00425 1.98231 A60 1.87055 -0.00036 -0.00186 -0.00135 -0.00321 1.86734 A61 1.87030 0.00021 0.00129 0.00102 0.00232 1.87262 A62 1.87194 0.00027 0.00180 0.00166 0.00347 1.87541 A63 2.08488 -0.00064 -0.00206 -0.00101 -0.00325 2.08163 A64 2.14147 0.00128 0.00366 0.00270 0.00618 2.14765 A65 2.05683 -0.00063 -0.00144 -0.00156 -0.00313 2.05370 A66 2.07171 -0.00206 -0.00465 -0.00321 -0.00726 2.06445 A67 2.03493 -0.00071 -0.00188 -0.00046 -0.00346 2.03147 A68 2.17511 0.00280 0.00704 0.00475 0.01182 2.18693 A69 2.13315 0.00269 0.00589 0.00543 0.01141 2.14456 A70 2.17037 0.00062 0.00260 0.00203 0.00472 2.17509 A71 1.97966 -0.00331 -0.00850 -0.00746 -0.01612 1.96353 A72 2.15977 0.00162 0.00644 0.00416 0.01013 2.16990 A73 2.08212 -0.00203 -0.00708 -0.00519 -0.01173 2.07038 A74 2.04109 0.00041 0.00064 0.00106 0.00163 2.04271 A75 2.05581 0.00065 0.00103 0.00050 0.00078 2.05658 A76 2.16999 -0.00058 -0.00004 0.00177 0.00234 2.17234 A77 2.05699 -0.00007 -0.00109 -0.00201 -0.00301 2.05398 A78 2.13002 0.00187 0.00514 0.00396 0.00879 2.13881 A79 2.06953 -0.00163 -0.00489 -0.00500 -0.00951 2.06001 A80 2.08360 -0.00025 -0.00024 0.00105 0.00074 2.08434 A81 2.16010 -0.00138 -0.00329 -0.00183 -0.00513 2.15497 A82 2.03147 0.00036 0.00145 -0.00021 0.00122 2.03269 A83 2.09161 0.00102 0.00184 0.00206 0.00391 2.09552 A84 2.17218 -0.00079 -0.00090 0.00015 -0.00078 2.17140 A85 2.05227 0.00127 0.00319 0.00274 0.00589 2.05817 A86 2.05872 -0.00049 -0.00228 -0.00287 -0.00512 2.05361 A87 2.13378 -0.00043 0.00009 0.00084 0.00072 2.13450 A88 2.09672 0.00084 0.00368 0.00421 0.00796 2.10468 A89 2.05247 -0.00041 -0.00377 -0.00479 -0.00849 2.04397 A90 2.14042 0.00023 0.00196 0.00177 0.00361 2.14402 A91 2.03577 -0.00040 -0.00230 -0.00311 -0.00536 2.03041 A92 2.10694 0.00017 0.00034 0.00139 0.00179 2.10872 D1 -3.04382 0.00115 0.00218 -0.00685 -0.00496 -3.04878 D2 -1.18732 -0.00244 -0.01408 -0.01769 -0.03148 -1.21880 D3 1.02580 -0.00083 -0.00614 -0.01230 -0.01843 1.00736 D4 -1.24438 -0.00305 -0.01909 -0.02931 -0.04809 -1.29247 D5 -3.09783 0.00040 -0.00301 -0.01967 -0.02298 -3.12081 D6 0.97519 -0.00153 -0.01119 -0.02417 -0.03537 0.93982 D7 2.83913 0.00090 0.00188 -0.00776 -0.00615 2.83298 D8 -1.59386 -0.00271 -0.01495 -0.01903 -0.03370 -1.62756 D9 0.61818 -0.00052 -0.00620 -0.01367 -0.01987 0.59830 D10 3.13642 -0.00022 0.00078 0.00067 0.00147 3.13789 D11 -1.06195 0.00005 0.00151 0.00498 0.00655 -1.05540 D12 1.02939 0.00044 0.00150 0.00756 0.00897 1.03836 D13 1.36304 -0.00061 0.05054 0.08979 0.14070 1.50374 D14 -0.86237 0.00299 0.04669 0.08722 0.13344 -0.72893 D15 -2.91617 0.00091 0.04234 0.08351 0.12596 -2.79022 D16 -3.14126 -0.00073 0.01581 0.01242 0.02834 -3.11292 D17 -1.03792 0.00016 0.01283 0.02094 0.03379 -1.00413 D18 1.05663 0.00069 0.01757 0.01738 0.03482 1.09145 D19 0.69230 -0.00161 -0.07729 -0.14101 -0.21829 0.47401 D20 -1.50602 -0.00142 -0.07747 -0.11995 -0.19742 -1.70344 D21 2.73728 -0.00119 -0.07643 -0.12175 -0.19820 2.53909 D22 -1.25776 -0.00037 -0.00847 -0.03280 -0.04119 -1.29895 D23 0.84466 -0.00053 -0.01631 -0.03950 -0.05575 0.78891 D24 2.90793 -0.00105 -0.01122 -0.03850 -0.04952 2.85841 D25 1.79767 0.00028 0.02166 0.00658 0.02809 1.82576 D26 -2.38310 0.00012 0.01382 -0.00012 0.01354 -2.36957 D27 -0.31983 -0.00040 0.01892 0.00088 0.01976 -0.30006 D28 -0.17348 0.00181 0.05936 0.07618 0.13550 -0.03797 D29 2.91330 0.00251 0.06762 0.09686 0.16393 3.07723 D30 3.05248 0.00107 0.02966 0.03765 0.06764 3.12012 D31 -0.14392 0.00178 0.03792 0.05833 0.09606 -0.04786 D32 -2.91849 -0.00226 -0.06432 -0.08948 -0.15426 -3.07275 D33 0.25401 -0.00223 -0.05887 -0.09935 -0.15865 0.09536 D34 0.13353 -0.00151 -0.03342 -0.04875 -0.08230 0.05123 D35 -2.97715 -0.00148 -0.02797 -0.05862 -0.08669 -3.06385 D36 -3.13242 -0.00095 -0.00017 -0.03484 -0.03496 3.11581 D37 0.00564 0.00003 -0.01232 0.00207 -0.01018 -0.00454 D38 0.02905 -0.00088 0.00158 -0.03234 -0.03079 -0.00174 D39 -3.11608 0.00011 -0.01057 0.00457 -0.00601 -3.12209 D40 -3.11559 -0.00018 0.00255 -0.00752 -0.00510 -3.12069 D41 0.02435 -0.00014 0.00245 -0.00517 -0.00274 0.02161 D42 0.00605 -0.00025 0.00078 -0.01007 -0.00936 -0.00331 D43 -3.13720 -0.00022 0.00067 -0.00772 -0.00700 3.13898 D44 3.11441 0.00093 -0.00345 0.03497 0.03154 -3.13724 D45 -0.02353 -0.00008 0.00900 -0.00321 0.00577 -0.01776 D46 3.09129 0.00082 0.01195 0.03042 0.04210 3.13338 D47 0.00927 0.00019 0.00346 0.00815 0.01149 0.02076 D48 0.03829 -0.00026 -0.00055 -0.00594 -0.00619 0.03211 D49 -3.12626 -0.00026 -0.00042 -0.00455 -0.00469 -3.13095 D50 -0.05079 0.00042 0.00533 0.01690 0.02230 -0.02849 D51 3.08198 0.00036 0.00621 0.01814 0.02425 3.10623 D52 2.63223 0.00168 -0.05491 0.20801 0.15306 2.78529 D53 0.55203 -0.00053 -0.04980 0.19429 0.14451 0.69654 D54 -1.56665 -0.00065 -0.05835 0.19221 0.13374 -1.43291 D55 -1.45754 0.00392 -0.04269 0.22397 0.18106 -1.27648 D56 2.74545 0.00171 -0.03759 0.21025 0.17251 2.91795 D57 0.62676 0.00159 -0.04614 0.20817 0.16173 0.78850 D58 0.63683 0.00214 -0.05036 0.21614 0.16606 0.80289 D59 -1.44336 -0.00007 -0.04526 0.20242 0.15750 -1.28586 D60 2.72114 -0.00019 -0.05380 0.20034 0.14673 2.86787 D61 2.80876 0.00075 -0.05150 0.27520 0.22360 3.03236 D62 -1.24753 0.00002 -0.04360 0.25314 0.20945 -1.03808 D63 0.79044 0.00002 -0.05313 0.24920 0.19594 0.98639 D64 0.57148 0.00068 -0.07156 0.26860 0.19707 0.76855 D65 2.79837 -0.00005 -0.06367 0.24655 0.18292 2.98129 D66 -1.44684 -0.00005 -0.07319 0.24260 0.16941 -1.27743 D67 -1.47850 0.00195 -0.05397 0.27753 0.22364 -1.25485 D68 0.74839 0.00122 -0.04608 0.25548 0.20950 0.95789 D69 2.78637 0.00122 -0.05560 0.25153 0.19599 2.98236 D70 0.99985 0.00041 0.00424 0.04148 0.04570 1.04555 D71 -1.07806 0.00084 0.00799 0.04195 0.05003 -1.02802 D72 3.08428 0.00054 -0.00210 0.03726 0.03509 3.11937 D73 3.04038 -0.00080 -0.01213 0.04740 0.03526 3.07564 D74 0.96248 -0.00036 -0.00838 0.04786 0.03959 1.00207 D75 -1.15837 -0.00067 -0.01847 0.04317 0.02465 -1.13372 D76 -1.10935 0.00002 -0.00130 0.05220 0.05086 -1.05848 D77 3.09593 0.00045 0.00245 0.05267 0.05519 -3.13206 D78 0.97508 0.00014 -0.00764 0.04798 0.04026 1.01534 D79 -1.06145 -0.00125 -0.01196 -0.05737 -0.06934 -1.13079 D80 3.12371 -0.00095 -0.00523 -0.04790 -0.05311 3.07060 D81 1.06235 -0.00156 -0.01611 -0.05596 -0.07200 0.99035 D82 2.97896 0.00097 -0.01686 -0.03870 -0.05555 2.92341 D83 0.88093 0.00128 -0.01014 -0.02923 -0.03932 0.84161 D84 -1.18043 0.00067 -0.02101 -0.03730 -0.05821 -1.23864 D85 0.94604 -0.00009 -0.00962 -0.04203 -0.05176 0.89427 D86 -1.15199 0.00022 -0.00289 -0.03256 -0.03553 -1.18752 D87 3.06983 -0.00039 -0.01376 -0.04063 -0.05442 3.01541 D88 2.02199 -0.00019 -0.00684 -0.02086 -0.02769 1.99429 D89 -1.12315 -0.00015 -0.00727 -0.01584 -0.02311 -1.14626 D90 -2.19383 -0.00021 -0.00765 -0.02181 -0.02946 -2.22329 D91 0.94422 -0.00017 -0.00808 -0.01679 -0.02488 0.91934 D92 -0.08705 -0.00016 -0.00697 -0.02105 -0.02801 -0.11507 D93 3.05100 -0.00012 -0.00739 -0.01603 -0.02343 3.02756 D94 -2.07403 0.00006 0.00133 0.00716 0.00849 -2.06553 D95 1.07132 -0.00002 0.00024 -0.00067 -0.00043 1.07090 D96 2.14038 0.00011 0.00280 0.00856 0.01136 2.15175 D97 -0.99745 0.00003 0.00171 0.00073 0.00244 -0.99501 D98 0.03142 0.00005 0.00151 0.00734 0.00885 0.04026 D99 -3.10642 -0.00003 0.00042 -0.00050 -0.00007 -3.10649 D100 0.05811 -0.00083 -0.02116 -0.03157 -0.05279 0.00532 D101 -3.06102 -0.00080 -0.02118 -0.03285 -0.05410 -3.11512 D102 3.14127 -0.00026 -0.01296 -0.00981 -0.02284 3.11843 D103 0.02214 -0.00023 -0.01299 -0.01110 -0.02414 -0.00200 D104 -0.01635 0.00026 0.00937 0.00996 0.01925 0.00290 D105 3.10383 0.00027 0.00958 0.01130 0.02076 3.12459 D106 3.12695 0.00022 0.00948 0.00755 0.01683 -3.13940 D107 -0.03606 0.00023 0.00968 0.00889 0.01835 -0.01772 D108 -0.03365 0.00039 0.01146 0.00997 0.02120 -0.01245 D109 3.11684 0.00047 0.01060 0.00875 0.01927 3.13611 D110 3.07907 0.00036 0.00638 0.01925 0.02538 3.10445 D111 -0.05362 0.00044 0.00552 0.01803 0.02345 -0.03017 D112 -3.13249 -0.00032 -0.00973 -0.00370 -0.01340 3.13730 D113 0.03200 -0.00057 -0.00969 -0.01761 -0.02736 0.00464 D114 0.04003 -0.00031 -0.00430 -0.01362 -0.01785 0.02219 D115 -3.07866 -0.00055 -0.00426 -0.02753 -0.03181 -3.11047 D116 -3.10343 -0.00025 -0.00445 -0.01095 -0.01522 -3.11865 D117 0.02627 -0.00017 -0.00462 -0.00653 -0.01101 0.01526 D118 0.02957 -0.00030 -0.00356 -0.00972 -0.01329 0.01629 D119 -3.12391 -0.00023 -0.00373 -0.00530 -0.00907 -3.13299 D120 -0.02478 0.00008 -0.00041 0.00571 0.00532 -0.01946 D121 3.11304 0.00017 0.00071 0.01358 0.01424 3.12728 D122 3.12047 0.00004 0.00004 0.00052 0.00059 3.12106 D123 -0.02490 0.00013 0.00115 0.00840 0.00951 -0.01539 D124 -3.13882 -0.00002 0.00139 -0.00445 -0.00307 3.14129 D125 -0.01958 0.00024 0.00145 0.00923 0.01063 -0.00894 D126 -0.00062 0.00002 0.00098 0.00035 0.00132 0.00070 D127 3.11862 0.00028 0.00103 0.01403 0.01503 3.13365 D128 -3.13482 0.00007 0.00119 0.00366 0.00487 -3.12995 D129 0.01914 -0.00000 0.00138 -0.00091 0.00051 0.01965 D130 0.01028 -0.00001 0.00017 -0.00366 -0.00345 0.00683 D131 -3.11894 -0.00008 0.00036 -0.00823 -0.00780 -3.12674 Item Value Threshold Converged? Maximum Force 0.023430 0.002500 NO RMS Force 0.003075 0.001667 NO Maximum Displacement 0.914790 0.010000 NO RMS Displacement 0.219676 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.757277 -0.396946 -0.254667 2 8 0 5.196487 -0.534369 -0.579311 3 8 0 7.403914 -0.675898 -1.692654 4 8 0 6.924208 1.189252 -0.120346 5 8 0 1.864097 0.801559 1.710315 6 8 0 2.740552 -1.816423 -0.644203 7 8 0 0.154968 -1.154213 -0.935489 8 8 0 7.279254 -1.203018 0.867967 9 8 0 -0.648345 4.494110 0.623175 10 8 0 -4.769444 3.714363 -1.151794 11 7 0 -2.087185 0.125179 0.593421 12 7 0 -2.707299 4.062375 -0.231143 13 7 0 -1.329216 2.308748 0.633099 14 7 0 -4.484476 0.971057 -0.607141 15 6 0 1.706592 -0.279727 0.800711 16 6 0 2.860167 -0.465481 -0.199265 17 6 0 0.338024 -0.195134 0.089642 18 6 0 4.223012 -0.238198 0.448070 19 6 0 -0.773067 -0.243183 1.148930 20 6 0 -3.792952 -4.515232 0.737586 21 6 0 -6.372207 -3.506713 -0.685810 22 6 0 -1.498436 3.657988 0.373921 23 6 0 -2.287787 1.468033 0.332476 24 6 0 -3.773707 3.268136 -0.615034 25 6 0 -3.556255 1.824596 -0.294670 26 6 0 -3.081105 -0.810311 0.318168 27 6 0 -4.278301 -0.346675 -0.296684 28 6 0 -4.024218 -3.072219 0.339822 29 6 0 -5.208986 -2.615380 -0.300196 30 6 0 -2.996302 -2.173583 0.632684 31 6 0 -5.300953 -1.263521 -0.595470 32 1 0 7.746576 1.415767 0.341482 33 1 0 7.361170 -1.614311 -1.933035 34 1 0 1.531768 1.616515 1.298832 35 1 0 3.472965 -1.977911 -1.260775 36 1 0 0.701301 -1.932816 -0.734344 37 1 0 -2.791050 5.054247 -0.422900 38 1 0 1.744577 -1.172640 1.439249 39 1 0 2.752571 0.218561 -1.054671 40 1 0 0.277577 0.781512 -0.401532 41 1 0 4.370788 -0.909436 1.299409 42 1 0 4.345325 0.796022 0.776420 43 1 0 -0.530155 0.468076 1.940541 44 1 0 -0.831484 -1.242915 1.573297 45 1 0 -2.968655 -4.949711 0.158331 46 1 0 -3.511407 -4.581815 1.795079 47 1 0 -4.665997 -5.150568 0.590417 48 1 0 -6.523941 -3.492884 -1.771719 49 1 0 -7.302162 -3.149970 -0.227831 50 1 0 -6.240520 -4.547966 -0.390162 51 1 0 -2.119289 -2.571330 1.127098 52 1 0 -6.188504 -0.857037 -1.071407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2042095 0.0576940 0.0472310 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3296.2109114426 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.91974918 A.U. after 15 cycles Convg = 0.5999D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007935148 RMS 0.001462437 Step number 7 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.28D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00198 0.00230 0.00414 0.00620 0.00757 Eigenvalues --- 0.00910 0.00935 0.01317 0.01321 0.01424 Eigenvalues --- 0.01436 0.01466 0.01795 0.01835 0.01901 Eigenvalues --- 0.01916 0.01928 0.01954 0.02023 0.02044 Eigenvalues --- 0.02203 0.02434 0.02503 0.02506 0.02594 Eigenvalues --- 0.02691 0.02763 0.02810 0.02892 0.02968 Eigenvalues --- 0.03837 0.04110 0.04346 0.04386 0.04914 Eigenvalues --- 0.05144 0.05297 0.05340 0.05421 0.05500 Eigenvalues --- 0.05560 0.05612 0.05676 0.06980 0.07012 Eigenvalues --- 0.07017 0.07259 0.07386 0.07402 0.07596 Eigenvalues --- 0.09536 0.11457 0.12927 0.13614 0.14106 Eigenvalues --- 0.14218 0.15840 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16018 0.16029 0.16076 Eigenvalues --- 0.16418 0.17431 0.17764 0.18038 0.19834 Eigenvalues --- 0.20858 0.21610 0.21683 0.22115 0.22134 Eigenvalues --- 0.23094 0.23487 0.23974 0.24387 0.24973 Eigenvalues --- 0.24987 0.24995 0.24997 0.24999 0.24999 Eigenvalues --- 0.25000 0.25011 0.25037 0.25159 0.26423 Eigenvalues --- 0.26880 0.27334 0.27763 0.28041 0.33448 Eigenvalues --- 0.33813 0.34167 0.34216 0.34279 0.34334 Eigenvalues --- 0.34389 0.34408 0.34518 0.34561 0.34586 Eigenvalues --- 0.34637 0.34700 0.35286 0.35385 0.37454 Eigenvalues --- 0.37709 0.39719 0.40939 0.41008 0.41054 Eigenvalues --- 0.41598 0.42161 0.42673 0.43236 0.43510 Eigenvalues --- 0.43735 0.44216 0.45099 0.47950 0.49988 Eigenvalues --- 0.51246 0.51332 0.51582 0.54114 0.54870 Eigenvalues --- 0.57423 0.59438 0.61274 0.62950 0.65035 Eigenvalues --- 0.65990 0.67291 0.74454 0.77188 0.82651 Eigenvalues --- 0.94650 0.95898 0.96627 0.99939 1.03056 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.525 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.01687 -0.01687 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.21691630 RMS(Int)= 0.02460305 Iteration 2 RMS(Cart)= 0.10162963 RMS(Int)= 0.00285152 Iteration 3 RMS(Cart)= 0.00456473 RMS(Int)= 0.00010606 Iteration 4 RMS(Cart)= 0.00001210 RMS(Int)= 0.00010597 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010597 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02377 0.00663 0.00032 0.02927 0.02959 3.05336 R2 3.02578 0.00794 0.00035 0.03222 0.03257 3.05835 R3 3.02470 0.00717 0.00034 0.03124 0.03159 3.05629 R4 2.79176 0.00101 0.00001 0.00199 0.00201 2.79376 R5 2.73252 0.00384 0.00028 0.02573 0.02601 2.75853 R6 1.83238 0.00146 0.00015 0.01241 0.01256 1.84494 R7 1.83302 0.00142 0.00015 0.01274 0.01289 1.84591 R8 2.68671 -0.00063 -0.00007 -0.00592 -0.00599 2.68072 R9 1.83597 0.00231 -0.00002 0.00099 0.00097 1.83694 R10 2.69730 0.00233 0.00007 0.00935 0.00942 2.70672 R11 1.83476 0.00000 0.00000 0.00023 0.00023 1.83498 R12 2.67531 -0.00042 -0.00002 -0.00158 -0.00160 2.67370 R13 1.83718 -0.00079 0.00002 0.00104 0.00106 1.83824 R14 2.30197 0.00086 -0.00003 -0.00218 -0.00222 2.29975 R15 2.29796 0.00083 -0.00005 -0.00337 -0.00342 2.29454 R16 2.78450 -0.00096 0.00013 0.00851 0.00863 2.79313 R17 2.61274 -0.00109 0.00007 0.00461 0.00454 2.61728 R18 2.63126 -0.00078 0.00003 0.00175 0.00165 2.63291 R19 2.66644 0.00144 0.00018 0.01526 0.01549 2.68193 R20 2.61535 0.00070 0.00010 0.00828 0.00841 2.62376 R21 1.91562 0.00062 0.00012 0.00985 0.00997 1.92559 R22 2.61593 -0.00027 0.00012 0.00924 0.00939 2.62531 R23 2.47549 0.00146 0.00002 0.00278 0.00278 2.47827 R24 2.45502 0.00061 -0.00000 0.00024 0.00037 2.45538 R25 2.58783 -0.00005 0.00006 0.00498 0.00518 2.59300 R26 2.90624 0.00191 0.00002 0.00420 0.00421 2.91046 R27 2.91885 0.00119 0.00003 0.00220 0.00223 2.92108 R28 2.07566 0.00101 0.00000 0.00163 0.00163 2.07729 R29 2.88333 -0.00229 -0.00009 -0.01151 -0.01160 2.87173 R30 2.07974 0.00014 -0.00003 -0.00242 -0.00245 2.07729 R31 2.90239 0.00280 -0.00007 0.00064 0.00058 2.90297 R32 2.06901 0.00063 -0.00000 0.00096 0.00096 2.06996 R33 2.06765 0.00032 -0.00002 -0.00091 -0.00093 2.06673 R34 2.06351 0.00026 0.00000 0.00064 0.00064 2.06415 R35 2.06278 -0.00105 0.00001 -0.00109 -0.00108 2.06170 R36 2.05535 0.00042 -0.00003 -0.00148 -0.00151 2.05383 R37 2.86216 -0.00012 0.00005 0.00343 0.00348 2.86564 R38 2.07334 -0.00000 0.00001 0.00054 0.00055 2.07389 R39 2.07181 -0.00008 0.00000 0.00012 0.00012 2.07193 R40 2.05930 0.00013 0.00000 0.00029 0.00029 2.05959 R41 2.86358 -0.00020 0.00004 0.00311 0.00315 2.86673 R42 2.07217 -0.00001 0.00001 0.00052 0.00053 2.07270 R43 2.07167 -0.00004 0.00001 0.00036 0.00037 2.07204 R44 2.06054 0.00010 0.00000 0.00026 0.00026 2.06080 R45 2.75762 -0.00064 0.00008 0.00531 0.00535 2.76296 R46 2.82432 0.00238 0.00026 0.02256 0.02280 2.84712 R47 2.68998 0.00075 -0.00001 0.00056 0.00048 2.69045 R48 2.64873 -0.00099 0.00000 -0.00130 -0.00134 2.64740 R49 2.65619 0.00002 0.00001 0.00069 0.00066 2.65685 R50 2.68714 0.00026 0.00002 0.00156 0.00167 2.68880 R51 2.63881 0.00050 -0.00004 -0.00253 -0.00254 2.63627 R52 2.62064 0.00064 -0.00005 -0.00314 -0.00315 2.61749 R53 2.04562 0.00021 0.00008 0.00645 0.00653 2.05215 R54 2.05233 0.00021 0.00010 0.00785 0.00795 2.06028 A1 1.76884 0.00024 -0.00015 -0.01109 -0.01133 1.75752 A2 1.77610 0.00000 -0.00012 -0.01024 -0.01045 1.76566 A3 2.03975 -0.00037 0.00011 0.00791 0.00805 2.04780 A4 1.77818 0.00002 -0.00014 -0.01121 -0.01143 1.76674 A5 2.03165 0.00013 0.00012 0.01025 0.01039 2.04203 A6 2.02650 0.00003 0.00011 0.00847 0.00859 2.03509 A7 2.08856 -0.00096 -0.00025 -0.02183 -0.02208 2.06648 A8 1.95351 0.00021 -0.00023 -0.01743 -0.01766 1.93585 A9 1.93885 0.00059 -0.00024 -0.01724 -0.01748 1.92137 A10 1.90613 -0.00030 0.00011 0.00863 0.00874 1.91488 A11 1.86729 0.00044 0.00001 0.00181 0.00182 1.86911 A12 1.89660 -0.00010 -0.00004 -0.00583 -0.00587 1.89074 A13 2.03013 -0.00263 -0.00004 -0.00832 -0.00834 2.02180 A14 2.14501 0.00231 0.00005 0.00800 0.00805 2.15307 A15 2.10791 0.00033 0.00002 0.00104 -0.00004 2.10788 A16 2.23269 -0.00008 0.00011 0.00831 0.00841 2.24111 A17 2.01786 -0.00007 -0.00008 -0.00650 -0.00657 2.01129 A18 2.03240 0.00016 -0.00003 -0.00185 -0.00188 2.03053 A19 2.08646 0.00029 -0.00006 -0.00426 -0.00443 2.08203 A20 2.06021 0.00033 -0.00009 -0.00594 -0.00632 2.05389 A21 2.00949 -0.00667 0.00015 -0.01204 -0.01186 1.99763 A22 1.92947 -0.00174 0.00018 0.00851 0.00854 1.93802 A23 1.81574 0.00334 -0.00009 0.01369 0.01353 1.82927 A24 1.95184 0.00732 -0.00016 -0.01025 -0.01042 1.94142 A25 1.82747 -0.00072 -0.00012 -0.00219 -0.00226 1.82522 A26 1.92068 -0.00173 0.00003 0.00420 0.00413 1.92482 A27 1.82776 0.00333 -0.00016 -0.00666 -0.00682 1.82094 A28 1.92633 -0.00273 0.00011 0.00357 0.00369 1.93002 A29 1.91537 0.00097 -0.00009 0.00053 0.00045 1.91581 A30 1.95641 -0.00155 0.00007 0.00180 0.00187 1.95828 A31 1.93583 -0.00026 0.00007 0.00533 0.00540 1.94123 A32 1.90128 0.00031 -0.00000 -0.00444 -0.00445 1.89682 A33 1.99415 0.00361 -0.00001 0.00218 0.00212 1.99626 A34 1.96566 -0.00313 -0.00001 -0.00825 -0.00827 1.95739 A35 1.84660 -0.00020 0.00017 0.01346 0.01363 1.86023 A36 1.89838 0.00009 -0.00011 -0.00448 -0.00462 1.89377 A37 1.88000 -0.00197 0.00006 -0.00301 -0.00298 1.87702 A38 1.87274 0.00152 -0.00007 0.00078 0.00071 1.87345 A39 1.84354 0.00142 -0.00012 -0.00559 -0.00571 1.83783 A40 1.91373 -0.00105 -0.00002 -0.00702 -0.00702 1.90670 A41 1.90946 0.00063 -0.00002 0.00457 0.00454 1.91400 A42 1.93838 -0.00030 0.00010 0.00576 0.00585 1.94422 A43 1.94841 -0.00143 0.00001 -0.00334 -0.00333 1.94508 A44 1.90916 0.00073 0.00004 0.00512 0.00516 1.91432 A45 1.95772 -0.00136 0.00013 0.00791 0.00804 1.96576 A46 1.88491 -0.00180 -0.00012 -0.02122 -0.02135 1.86356 A47 1.90602 0.00135 -0.00011 -0.00307 -0.00324 1.90278 A48 1.89526 0.00269 -0.00010 0.00278 0.00270 1.89795 A49 1.91422 -0.00006 0.00005 0.00564 0.00567 1.91989 A50 1.90490 -0.00084 0.00016 0.00774 0.00781 1.91271 A51 1.93195 -0.00016 0.00001 0.00008 0.00009 1.93204 A52 1.92878 0.00008 0.00001 0.00077 0.00077 1.92955 A53 1.97977 -0.00001 -0.00004 -0.00326 -0.00330 1.97647 A54 1.86738 0.00009 -0.00002 -0.00098 -0.00099 1.86639 A55 1.87520 0.00005 0.00002 0.00149 0.00150 1.87671 A56 1.87611 -0.00004 0.00003 0.00207 0.00209 1.87820 A57 1.92923 0.00004 0.00000 0.00051 0.00052 1.92975 A58 1.93205 -0.00005 0.00001 0.00065 0.00066 1.93271 A59 1.98231 -0.00000 -0.00004 -0.00284 -0.00287 1.97943 A60 1.86734 0.00005 -0.00003 -0.00171 -0.00174 1.86561 A61 1.87262 -0.00003 0.00002 0.00139 0.00141 1.87403 A62 1.87541 -0.00001 0.00003 0.00208 0.00211 1.87752 A63 2.08163 0.00078 -0.00003 -0.00031 -0.00034 2.08129 A64 2.14765 -0.00062 0.00005 0.00243 0.00248 2.15013 A65 2.05370 -0.00015 -0.00003 -0.00221 -0.00225 2.05145 A66 2.06445 -0.00098 -0.00006 -0.00643 -0.00627 2.05818 A67 2.03147 0.00065 -0.00003 -0.00128 -0.00201 2.02946 A68 2.18693 0.00034 0.00010 0.00850 0.00860 2.19553 A69 2.14456 0.00023 0.00010 0.00777 0.00791 2.15247 A70 2.17509 -0.00022 0.00004 0.00253 0.00260 2.17769 A71 1.96353 -0.00001 -0.00014 -0.01030 -0.01052 1.95302 A72 2.16990 -0.00071 0.00009 0.00497 0.00479 2.17469 A73 2.07038 0.00110 -0.00010 -0.00504 -0.00491 2.06548 A74 2.04271 -0.00038 0.00001 0.00024 0.00025 2.04297 A75 2.05658 -0.00017 0.00001 0.00006 -0.00044 2.05614 A76 2.17234 -0.00062 0.00002 0.00039 0.00080 2.17314 A77 2.05398 0.00080 -0.00003 -0.00009 -0.00011 2.05386 A78 2.13881 -0.00038 0.00007 0.00505 0.00493 2.14374 A79 2.06001 0.00055 -0.00008 -0.00517 -0.00497 2.05504 A80 2.08434 -0.00017 0.00001 0.00014 0.00006 2.08440 A81 2.15497 -0.00014 -0.00004 -0.00370 -0.00375 2.15122 A82 2.03269 -0.00001 0.00001 0.00071 0.00070 2.03340 A83 2.09552 0.00015 0.00003 0.00298 0.00302 2.09853 A84 2.17140 -0.00032 -0.00001 -0.00138 -0.00141 2.16999 A85 2.05817 0.00006 0.00005 0.00396 0.00398 2.06215 A86 2.05361 0.00026 -0.00004 -0.00262 -0.00266 2.05094 A87 2.13450 -0.00054 0.00001 -0.00092 -0.00113 2.13337 A88 2.10468 -0.00028 0.00007 0.00401 0.00405 2.10873 A89 2.04397 0.00082 -0.00007 -0.00290 -0.00300 2.04098 A90 2.14402 -0.00048 0.00003 0.00133 0.00123 2.14526 A91 2.03041 0.00018 -0.00005 -0.00333 -0.00332 2.02709 A92 2.10872 0.00031 0.00002 0.00205 0.00211 2.11084 D1 -3.04878 -0.00059 -0.00004 -0.00932 -0.00942 -3.05821 D2 -1.21880 -0.00050 -0.00027 -0.02682 -0.02702 -1.24582 D3 1.00736 -0.00071 -0.00016 -0.01885 -0.01901 0.98835 D4 -1.29247 -0.00115 -0.00041 -0.04423 -0.04457 -1.33704 D5 -3.12081 -0.00123 -0.00020 -0.02748 -0.02774 3.13463 D6 0.93982 -0.00136 -0.00030 -0.03619 -0.03649 0.90333 D7 2.83298 -0.00091 -0.00005 -0.01147 -0.01158 2.82140 D8 -1.62756 -0.00064 -0.00029 -0.02898 -0.02921 -1.65677 D9 0.59830 -0.00045 -0.00017 -0.01912 -0.01928 0.57902 D10 3.13789 -0.00008 0.00001 0.00358 0.00357 3.14146 D11 -1.05540 -0.00017 0.00006 0.00352 0.00360 -1.05180 D12 1.03836 0.00047 0.00008 0.00831 0.00839 1.04675 D13 1.50374 0.00182 0.00120 0.09297 0.09417 1.59792 D14 -0.72893 -0.00119 0.00114 0.10976 0.11097 -0.61796 D15 -2.79022 -0.00018 0.00107 0.09308 0.09407 -2.69614 D16 -3.11292 0.00108 0.00024 0.01452 0.01477 -3.09815 D17 -1.00413 -0.00024 0.00029 0.01462 0.01491 -0.98922 D18 1.09145 -0.00095 0.00030 0.01170 0.01200 1.10344 D19 0.47401 -0.00206 -0.00186 -0.23480 -0.23668 0.23733 D20 -1.70344 -0.00253 -0.00168 -0.22354 -0.22524 -1.92868 D21 2.53909 -0.00259 -0.00169 -0.22834 -0.22999 2.30909 D22 -1.29895 -0.00173 -0.00035 -0.07491 -0.07524 -1.37419 D23 0.78891 -0.00039 -0.00048 -0.08054 -0.08103 0.70788 D24 2.85841 -0.00168 -0.00042 -0.08516 -0.08553 2.77288 D25 1.82576 -0.00155 0.00024 -0.02673 -0.02650 1.79926 D26 -2.36957 -0.00022 0.00012 -0.03236 -0.03229 -2.40186 D27 -0.30006 -0.00151 0.00017 -0.03698 -0.03680 -0.33686 D28 -0.03797 0.00053 0.00115 0.09907 0.10018 0.06221 D29 3.07723 0.00109 0.00140 0.13030 0.13140 -3.07456 D30 3.12012 0.00034 0.00058 0.05191 0.05271 -3.11035 D31 -0.04786 0.00090 0.00082 0.08314 0.08393 0.03607 D32 -3.07275 -0.00106 -0.00131 -0.12459 -0.12608 3.08435 D33 0.09536 -0.00146 -0.00135 -0.14090 -0.14245 -0.04709 D34 0.05123 -0.00091 -0.00070 -0.07441 -0.07510 -0.02388 D35 -3.06385 -0.00131 -0.00074 -0.09072 -0.09147 3.12787 D36 3.11581 0.00048 -0.00030 -0.01795 -0.01823 3.09758 D37 -0.00454 -0.00050 -0.00009 -0.01343 -0.01349 -0.01803 D38 -0.00174 0.00045 -0.00026 -0.01616 -0.01643 -0.01817 D39 -3.12209 -0.00053 -0.00005 -0.01165 -0.01169 -3.13378 D40 -3.12069 -0.00003 -0.00004 -0.00608 -0.00616 -3.12684 D41 0.02161 0.00001 -0.00002 -0.00311 -0.00313 0.01848 D42 -0.00331 -0.00000 -0.00008 -0.00793 -0.00803 -0.01134 D43 3.13898 0.00004 -0.00006 -0.00496 -0.00500 3.13398 D44 -3.13724 -0.00034 0.00027 0.02006 0.02034 -3.11690 D45 -0.01776 0.00071 0.00005 0.01533 0.01536 -0.00240 D46 3.13338 0.00016 0.00036 0.03294 0.03321 -3.11659 D47 0.02076 -0.00047 0.00010 -0.00115 -0.00110 0.01966 D48 0.03211 -0.00047 -0.00005 -0.01405 -0.01400 0.01811 D49 -3.13095 -0.00007 -0.00004 -0.00415 -0.00408 -3.13503 D50 -0.02849 0.00048 0.00019 0.02471 0.02490 -0.00359 D51 3.10623 0.00054 0.00021 0.02761 0.02777 3.13400 D52 2.78529 -0.00211 0.00130 -0.00410 -0.00283 2.78245 D53 0.69654 -0.00006 0.00123 -0.00525 -0.00406 0.69248 D54 -1.43291 0.00082 0.00114 -0.00462 -0.00353 -1.43644 D55 -1.27648 -0.00374 0.00154 -0.01171 -0.01012 -1.28661 D56 2.91795 -0.00169 0.00147 -0.01286 -0.01135 2.90660 D57 0.78850 -0.00081 0.00138 -0.01223 -0.01082 0.77768 D58 0.80289 -0.00242 0.00142 -0.01336 -0.01194 0.79095 D59 -1.28586 -0.00037 0.00134 -0.01452 -0.01317 -1.29903 D60 2.86787 0.00051 0.00125 -0.01388 -0.01263 2.85524 D61 3.03236 -0.00254 0.00191 -0.08249 -0.08062 2.95174 D62 -1.03808 -0.00389 0.00178 -0.09551 -0.09377 -1.13185 D63 0.98639 -0.00311 0.00167 -0.09853 -0.09689 0.88950 D64 0.76855 0.00194 0.00168 -0.06487 -0.06318 0.70537 D65 2.98129 0.00058 0.00156 -0.07789 -0.07632 2.90497 D66 -1.27743 0.00137 0.00144 -0.08092 -0.07945 -1.35688 D67 -1.25485 -0.00049 0.00191 -0.05864 -0.05671 -1.31156 D68 0.95789 -0.00184 0.00179 -0.07166 -0.06986 0.88803 D69 2.98236 -0.00105 0.00167 -0.07468 -0.07298 2.90938 D70 1.04555 -0.00115 0.00039 -0.00452 -0.00414 1.04141 D71 -1.02802 -0.00059 0.00043 0.00413 0.00456 -1.02346 D72 3.11937 -0.00030 0.00030 -0.00421 -0.00391 3.11546 D73 3.07564 0.00029 0.00030 -0.00941 -0.00911 3.06653 D74 1.00207 0.00086 0.00034 -0.00076 -0.00041 1.00165 D75 -1.13372 0.00114 0.00021 -0.00910 -0.00889 -1.14261 D76 -1.05848 -0.00086 0.00043 -0.00456 -0.00414 -1.06262 D77 -3.13206 -0.00030 0.00047 0.00409 0.00456 -3.12749 D78 1.01534 -0.00001 0.00034 -0.00425 -0.00391 1.01143 D79 -1.13079 -0.00048 -0.00059 -0.27269 -0.27328 -1.40407 D80 3.07060 0.00083 -0.00045 -0.25302 -0.25344 2.81716 D81 0.99035 0.00028 -0.00061 -0.26736 -0.26796 0.72239 D82 2.92341 -0.00296 -0.00047 -0.26583 -0.26633 2.65708 D83 0.84161 -0.00165 -0.00034 -0.24615 -0.24649 0.59512 D84 -1.23864 -0.00220 -0.00050 -0.26050 -0.26101 -1.49965 D85 0.89427 -0.00150 -0.00044 -0.26039 -0.26085 0.63342 D86 -1.18752 -0.00019 -0.00030 -0.24072 -0.24101 -1.42854 D87 3.01541 -0.00074 -0.00046 -0.25507 -0.25553 2.75988 D88 1.99429 -0.00031 -0.00024 -0.03421 -0.03444 1.95986 D89 -1.14626 -0.00019 -0.00020 -0.02639 -0.02659 -1.17286 D90 -2.22329 -0.00025 -0.00025 -0.03489 -0.03513 -2.25841 D91 0.91934 -0.00013 -0.00021 -0.02706 -0.02728 0.89206 D92 -0.11507 -0.00025 -0.00024 -0.03392 -0.03415 -0.14921 D93 3.02756 -0.00013 -0.00020 -0.02610 -0.02631 3.00126 D94 -2.06553 0.00014 0.00007 0.01144 0.01151 -2.05403 D95 1.07090 0.00002 -0.00000 0.00107 0.00107 1.07197 D96 2.15175 0.00008 0.00010 0.01283 0.01292 2.16467 D97 -0.99501 -0.00004 0.00002 0.00246 0.00248 -0.99253 D98 0.04026 0.00013 0.00008 0.01164 0.01171 0.05198 D99 -3.10649 0.00001 -0.00000 0.00127 0.00127 -3.10521 D100 0.00532 -0.00022 -0.00045 -0.03941 -0.03988 -0.03456 D101 -3.11512 -0.00062 -0.00046 -0.04911 -0.04962 3.11845 D102 3.11843 0.00037 -0.00019 -0.00598 -0.00614 3.11229 D103 -0.00200 -0.00003 -0.00021 -0.01568 -0.01588 -0.01788 D104 0.00290 -0.00006 0.00016 0.01030 0.01045 0.01336 D105 3.12459 0.00030 0.00018 0.01955 0.01968 -3.13891 D106 -3.13940 -0.00010 0.00014 0.00728 0.00737 -3.13203 D107 -0.01772 0.00026 0.00016 0.01652 0.01660 -0.00111 D108 -0.01245 0.00019 0.00018 0.01872 0.01882 0.00638 D109 3.13611 0.00013 0.00016 0.01580 0.01592 -3.13115 D110 3.10445 0.00055 0.00022 0.03392 0.03406 3.13852 D111 -0.03017 0.00049 0.00020 0.03099 0.03116 0.00099 D112 3.13730 -0.00000 -0.00011 -0.00822 -0.00830 3.12899 D113 0.00464 -0.00052 -0.00023 -0.03307 -0.03334 -0.02870 D114 0.02219 -0.00039 -0.00015 -0.02451 -0.02464 -0.00246 D115 -3.11047 -0.00091 -0.00027 -0.04937 -0.04968 3.12304 D116 -3.11865 -0.00032 -0.00013 -0.01952 -0.01958 -3.13823 D117 0.01526 -0.00019 -0.00009 -0.01258 -0.01262 0.00264 D118 0.01629 -0.00027 -0.00011 -0.01669 -0.01679 -0.00050 D119 -3.13299 -0.00014 -0.00008 -0.00975 -0.00983 3.14037 D120 -0.01946 0.00021 0.00005 0.01040 0.01046 -0.00900 D121 3.12728 0.00033 0.00012 0.02073 0.02082 -3.13509 D122 3.12106 0.00009 0.00001 0.00231 0.00233 3.12339 D123 -0.01539 0.00020 0.00008 0.01264 0.01269 -0.00269 D124 3.14129 -0.00007 -0.00003 -0.00489 -0.00493 3.13637 D125 -0.00894 0.00042 0.00009 0.01918 0.01923 0.01028 D126 0.00070 0.00005 0.00001 0.00265 0.00267 0.00337 D127 3.13365 0.00054 0.00013 0.02673 0.02682 -3.12271 D128 -3.12995 0.00001 0.00004 0.00414 0.00420 -3.12575 D129 0.01965 -0.00013 0.00000 -0.00308 -0.00305 0.01660 D130 0.00683 -0.00010 -0.00003 -0.00551 -0.00552 0.00132 D131 -3.12674 -0.00023 -0.00007 -0.01274 -0.01277 -3.13952 Item Value Threshold Converged? Maximum Force 0.007935 0.002500 NO RMS Force 0.001462 0.001667 YES Maximum Displacement 1.154579 0.010000 NO RMS Displacement 0.302213 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.749397 -0.370764 -0.222654 2 8 0 5.195609 -0.718829 -0.497056 3 8 0 7.446888 -1.085905 -1.495970 4 8 0 6.804940 1.183857 -0.665137 5 8 0 1.769966 1.084507 1.273234 6 8 0 2.822726 -2.093567 -0.105356 7 8 0 0.248898 -1.676359 -0.674469 8 8 0 7.292953 -0.698892 1.112462 9 8 0 -0.296508 4.329015 0.447840 10 8 0 -4.642839 3.916814 -0.894193 11 7 0 -2.078884 0.084980 0.519326 12 7 0 -2.469019 4.078774 -0.185065 13 7 0 -1.141752 2.197011 0.496667 14 7 0 -4.497284 1.131147 -0.481628 15 6 0 1.678593 -0.238475 0.769515 16 6 0 2.856502 -0.661811 -0.127911 17 6 0 0.324029 -0.470574 0.061923 18 6 0 4.188902 -0.150574 0.394292 19 6 0 -0.797023 -0.358885 1.106254 20 6 0 -4.031878 -4.460911 0.478257 21 6 0 -6.660015 -3.220587 -0.629401 22 6 0 -1.230430 3.566656 0.281634 23 6 0 -2.189307 1.442268 0.266700 24 6 0 -3.632578 3.382644 -0.483871 25 6 0 -3.483473 1.904658 -0.232356 26 6 0 -3.142611 -0.777015 0.261134 27 6 0 -4.349173 -0.211464 -0.240223 28 6 0 -4.211065 -2.979162 0.210153 29 6 0 -5.418085 -2.417444 -0.291924 30 6 0 -3.111306 -2.161681 0.471759 31 6 0 -5.448393 -1.048476 -0.500620 32 1 0 7.598689 1.611477 -0.289280 33 1 0 7.492837 -2.053035 -1.370629 34 1 0 1.321501 1.697908 0.666988 35 1 0 3.577956 -2.405156 -0.630184 36 1 0 1.000173 -2.238655 -0.418225 37 1 0 -2.492935 5.085990 -0.337588 38 1 0 1.760731 -0.883022 1.656181 39 1 0 2.720980 -0.302910 -1.158048 40 1 0 0.183063 0.343963 -0.656761 41 1 0 4.375881 -0.494888 1.415364 42 1 0 4.239926 0.939954 0.358637 43 1 0 -0.513272 0.390767 1.846393 44 1 0 -0.945053 -1.317415 1.596694 45 1 0 -3.308797 -4.897239 -0.222586 46 1 0 -3.636766 -4.624430 1.487853 47 1 0 -4.957883 -5.028953 0.390501 48 1 0 -6.896408 -3.134241 -1.696965 49 1 0 -7.529126 -2.841242 -0.078946 50 1 0 -6.564193 -4.282823 -0.401965 51 1 0 -2.211870 -2.648813 0.836460 52 1 0 -6.345017 -0.559268 -0.881920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2102407 0.0576811 0.0469159 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3297.1868748606 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.92461835 A.U. after 15 cycles Convg = 0.8145D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006466846 RMS 0.001519552 Step number 8 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.56D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00240 0.00516 0.00608 0.00763 Eigenvalues --- 0.00907 0.00935 0.01316 0.01349 0.01436 Eigenvalues --- 0.01466 0.01713 0.01802 0.01835 0.01901 Eigenvalues --- 0.01923 0.01937 0.01968 0.02030 0.02051 Eigenvalues --- 0.02209 0.02480 0.02501 0.02507 0.02604 Eigenvalues --- 0.02742 0.02785 0.02810 0.02905 0.02967 Eigenvalues --- 0.03955 0.04161 0.04335 0.04364 0.04943 Eigenvalues --- 0.05197 0.05284 0.05408 0.05425 0.05498 Eigenvalues --- 0.05535 0.05601 0.05712 0.06968 0.07030 Eigenvalues --- 0.07031 0.07190 0.07387 0.07402 0.07603 Eigenvalues --- 0.09620 0.11439 0.13105 0.13588 0.14025 Eigenvalues --- 0.14125 0.15879 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16016 0.16031 0.16081 0.16174 Eigenvalues --- 0.16519 0.17389 0.17675 0.18080 0.19835 Eigenvalues --- 0.20735 0.21547 0.21621 0.22107 0.22150 Eigenvalues --- 0.23111 0.23644 0.23976 0.24684 0.24985 Eigenvalues --- 0.24993 0.24994 0.24997 0.24999 0.24999 Eigenvalues --- 0.25003 0.25014 0.25063 0.26330 0.26403 Eigenvalues --- 0.26863 0.27350 0.27713 0.28120 0.33456 Eigenvalues --- 0.33817 0.34146 0.34210 0.34293 0.34333 Eigenvalues --- 0.34391 0.34432 0.34518 0.34561 0.34586 Eigenvalues --- 0.34637 0.34719 0.35286 0.35385 0.36655 Eigenvalues --- 0.37554 0.39717 0.40908 0.41013 0.41091 Eigenvalues --- 0.41512 0.42137 0.42693 0.43233 0.43552 Eigenvalues --- 0.43738 0.44220 0.45107 0.48332 0.50043 Eigenvalues --- 0.51205 0.51330 0.51649 0.54238 0.55940 Eigenvalues --- 0.57412 0.59514 0.61344 0.63225 0.65647 Eigenvalues --- 0.66170 0.67382 0.77187 0.77933 0.82516 Eigenvalues --- 0.94668 0.95901 0.96683 0.99937 1.03531 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.458 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06670 0.02383 -0.09053 Cosine: 0.982 > 0.840 Length: 1.016 GDIIS step was calculated using 3 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.25671709 RMS(Int)= 0.01384250 Iteration 2 RMS(Cart)= 0.03202927 RMS(Int)= 0.00036452 Iteration 3 RMS(Cart)= 0.00055986 RMS(Int)= 0.00022627 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00022627 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05336 -0.00311 0.00383 0.01589 0.01972 3.07308 R2 3.05835 -0.00291 0.00420 0.01804 0.02223 3.08059 R3 3.05629 -0.00347 0.00410 0.01693 0.02103 3.07732 R4 2.79376 -0.00160 0.00019 0.00040 0.00060 2.79436 R5 2.75853 -0.00189 0.00336 0.01437 0.01773 2.77626 R6 1.84494 -0.00418 0.00171 0.00441 0.00612 1.85106 R7 1.84591 -0.00435 0.00176 0.00447 0.00623 1.85214 R8 2.68072 -0.00175 -0.00082 -0.00453 -0.00535 2.67537 R9 1.83694 0.00208 -0.00009 0.00424 0.00415 1.84109 R10 2.70672 0.00201 0.00097 0.00916 0.01013 2.71684 R11 1.83498 0.00056 0.00002 0.00059 0.00061 1.83560 R12 2.67370 0.00148 -0.00025 0.00215 0.00191 2.67561 R13 1.83824 0.00236 0.00017 0.00401 0.00418 1.84242 R14 2.29975 0.00113 -0.00036 -0.00008 -0.00044 2.29930 R15 2.29454 0.00095 -0.00054 -0.00094 -0.00148 2.29306 R16 2.79313 -0.00161 0.00136 0.00252 0.00388 2.79702 R17 2.61728 -0.00236 0.00077 -0.00042 0.00001 2.61729 R18 2.63291 -0.00324 0.00032 -0.00371 -0.00372 2.62919 R19 2.68193 -0.00439 0.00209 0.00501 0.00727 2.68920 R20 2.62376 -0.00298 0.00115 0.00237 0.00362 2.62739 R21 1.92559 -0.00372 0.00139 0.00259 0.00398 1.92957 R22 2.62531 -0.00450 0.00137 0.00110 0.00256 2.62787 R23 2.47827 0.00059 0.00031 0.00271 0.00294 2.48121 R24 2.45538 0.00071 -0.00000 0.00152 0.00184 2.45723 R25 2.59300 -0.00186 0.00072 0.00110 0.00216 2.59516 R26 2.91046 0.00232 0.00032 0.00430 0.00462 2.91507 R27 2.92108 0.00219 0.00030 -0.00014 0.00017 2.92125 R28 2.07729 0.00036 0.00010 0.00191 0.00201 2.07931 R29 2.87173 -0.00042 -0.00121 -0.00741 -0.00861 2.86312 R30 2.07729 0.00072 -0.00033 0.00058 0.00025 2.07754 R31 2.90297 0.00204 -0.00049 0.00787 0.00738 2.91035 R32 2.06996 0.00163 0.00004 0.00435 0.00439 2.07435 R33 2.06673 0.00036 -0.00016 0.00025 0.00009 2.06682 R34 2.06415 -0.00044 0.00005 -0.00149 -0.00144 2.06271 R35 2.06170 -0.00011 0.00000 -0.00182 -0.00182 2.05988 R36 2.05383 0.00132 -0.00028 0.00219 0.00191 2.05574 R37 2.86564 -0.00106 0.00052 -0.00002 0.00051 2.86615 R38 2.07389 -0.00017 0.00008 0.00005 0.00013 2.07402 R39 2.07193 -0.00029 0.00003 -0.00047 -0.00044 2.07149 R40 2.05959 -0.00001 0.00002 0.00037 0.00039 2.05998 R41 2.86673 -0.00119 0.00049 -0.00030 0.00019 2.86692 R42 2.07270 -0.00019 0.00008 0.00002 0.00010 2.07280 R43 2.07204 -0.00019 0.00006 -0.00012 -0.00006 2.07198 R44 2.06080 -0.00016 0.00002 0.00004 0.00006 2.06086 R45 2.76296 -0.00296 0.00086 -0.00012 0.00058 2.76354 R46 2.84712 -0.00346 0.00304 0.01025 0.01320 2.86032 R47 2.69045 -0.00072 -0.00004 -0.00083 -0.00104 2.68941 R48 2.64740 -0.00144 -0.00004 -0.00404 -0.00416 2.64324 R49 2.65685 0.00003 0.00011 0.00033 0.00034 2.65719 R50 2.68880 0.00076 0.00020 0.00238 0.00278 2.69158 R51 2.63627 0.00149 -0.00044 0.00106 0.00072 2.63700 R52 2.61749 0.00213 -0.00056 0.00178 0.00131 2.61880 R53 2.05215 -0.00186 0.00092 0.00196 0.00288 2.05503 R54 2.06028 -0.00259 0.00113 0.00142 0.00255 2.06282 A1 1.75752 0.00157 -0.00167 -0.00152 -0.00323 1.75429 A2 1.76566 0.00141 -0.00143 -0.00198 -0.00346 1.76220 A3 2.04780 -0.00128 0.00124 0.00017 0.00141 2.04921 A4 1.76674 0.00148 -0.00160 -0.00196 -0.00360 1.76315 A5 2.04203 -0.00133 0.00143 0.00205 0.00349 2.04552 A6 2.03509 -0.00099 0.00120 0.00220 0.00341 2.03850 A7 2.06648 0.00016 -0.00293 -0.01193 -0.01486 2.05161 A8 1.93585 0.00080 -0.00254 -0.00585 -0.00838 1.92747 A9 1.92137 0.00152 -0.00266 -0.00276 -0.00541 1.91595 A10 1.91488 0.00224 0.00126 0.01804 0.01930 1.93418 A11 1.86911 0.00034 0.00018 0.00343 0.00361 1.87272 A12 1.89074 0.00033 -0.00055 -0.00218 -0.00273 1.88801 A13 2.02180 0.00328 -0.00069 0.00407 0.00412 2.02592 A14 2.15307 -0.00362 0.00072 -0.00327 -0.00181 2.15125 A15 2.10788 0.00036 0.00015 -0.00108 -0.00291 2.10497 A16 2.24111 -0.00161 0.00124 -0.00003 0.00113 2.24224 A17 2.01129 0.00068 -0.00092 -0.00161 -0.00250 2.00879 A18 2.03053 0.00092 -0.00033 0.00150 0.00120 2.03173 A19 2.08203 0.00132 -0.00065 0.00051 -0.00063 2.08140 A20 2.05389 0.00159 -0.00099 0.00073 -0.00093 2.05296 A21 1.99763 -0.00515 0.00060 -0.02208 -0.02153 1.97609 A22 1.93802 -0.00143 0.00173 0.00072 0.00211 1.94013 A23 1.82927 0.00163 -0.00007 0.02247 0.02247 1.85174 A24 1.94142 0.00647 -0.00168 -0.00801 -0.00985 1.93157 A25 1.82522 0.00016 -0.00100 0.01067 0.00979 1.83501 A26 1.92482 -0.00193 0.00039 -0.00069 -0.00035 1.92446 A27 1.82094 0.00469 -0.00155 0.00016 -0.00138 1.81956 A28 1.93002 -0.00353 0.00103 -0.00908 -0.00804 1.92197 A29 1.91581 0.00022 -0.00066 0.00444 0.00378 1.91959 A30 1.95828 -0.00152 0.00061 0.00482 0.00542 1.96370 A31 1.94123 -0.00100 0.00080 0.00116 0.00194 1.94317 A32 1.89682 0.00116 -0.00025 -0.00149 -0.00176 1.89507 A33 1.99626 0.00280 0.00001 0.00174 0.00173 1.99799 A34 1.95739 -0.00233 -0.00048 -0.00338 -0.00388 1.95351 A35 1.86023 0.00034 0.00189 0.00884 0.01074 1.87097 A36 1.89377 0.00054 -0.00108 0.00780 0.00671 1.90048 A37 1.87702 -0.00164 0.00029 -0.01466 -0.01437 1.86264 A38 1.87345 0.00015 -0.00052 -0.00127 -0.00177 1.87168 A39 1.83783 0.00164 -0.00115 -0.00098 -0.00214 1.83570 A40 1.90670 -0.00075 -0.00047 -0.00869 -0.00916 1.89755 A41 1.91400 0.00002 0.00005 0.00735 0.00740 1.92140 A42 1.94422 -0.00035 0.00104 0.00081 0.00183 1.94606 A43 1.94508 -0.00115 -0.00006 -0.00388 -0.00394 1.94114 A44 1.91432 0.00061 0.00052 0.00508 0.00561 1.91992 A45 1.96576 -0.00067 0.00137 0.00175 0.00314 1.96890 A46 1.86356 -0.00021 -0.00195 -0.01810 -0.02006 1.84350 A47 1.90278 -0.00016 -0.00101 -0.00407 -0.00515 1.89763 A48 1.89795 0.00073 -0.00062 0.00810 0.00746 1.90541 A49 1.91989 0.00071 0.00064 0.01011 0.01072 1.93061 A50 1.91271 -0.00044 0.00156 0.00148 0.00286 1.91557 A51 1.93204 -0.00043 0.00007 -0.00178 -0.00170 1.93033 A52 1.92955 -0.00005 0.00007 0.00050 0.00058 1.93013 A53 1.97647 0.00049 -0.00047 -0.00046 -0.00093 1.97555 A54 1.86639 0.00023 -0.00019 0.00031 0.00011 1.86650 A55 1.87671 -0.00002 0.00022 0.00097 0.00119 1.87790 A56 1.87820 -0.00023 0.00032 0.00056 0.00088 1.87909 A57 1.92975 -0.00013 0.00005 0.00021 0.00026 1.93001 A58 1.93271 -0.00026 0.00012 -0.00063 -0.00051 1.93220 A59 1.97943 0.00048 -0.00041 -0.00016 -0.00057 1.97886 A60 1.86561 0.00027 -0.00029 0.00021 -0.00008 1.86552 A61 1.87403 -0.00018 0.00022 0.00020 0.00041 1.87444 A62 1.87752 -0.00019 0.00032 0.00023 0.00055 1.87808 A63 2.08129 0.00125 -0.00022 0.00405 0.00372 2.08501 A64 2.15013 -0.00194 0.00051 -0.00337 -0.00296 2.14718 A65 2.05145 0.00072 -0.00031 0.00006 -0.00045 2.05100 A66 2.05818 0.00165 -0.00076 -0.00034 -0.00011 2.05807 A67 2.02946 0.00047 -0.00032 -0.00083 -0.00240 2.02706 A68 2.19553 -0.00211 0.00117 0.00117 0.00249 2.19802 A69 2.15247 -0.00150 0.00111 0.00138 0.00262 2.15508 A70 2.17769 -0.00066 0.00043 -0.00024 0.00032 2.17801 A71 1.95302 0.00216 -0.00153 -0.00110 -0.00296 1.95005 A72 2.17469 -0.00136 0.00088 -0.00066 -0.00030 2.17439 A73 2.06548 0.00185 -0.00099 0.00172 0.00140 2.06688 A74 2.04297 -0.00049 0.00012 -0.00095 -0.00104 2.04192 A75 2.05614 0.00110 0.00003 0.00247 0.00124 2.05738 A76 2.17314 -0.00356 0.00019 -0.01015 -0.00900 2.16414 A77 2.05386 0.00245 -0.00020 0.00781 0.00779 2.06165 A78 2.14374 -0.00218 0.00080 -0.00268 -0.00241 2.14133 A79 2.05504 0.00281 -0.00085 0.00547 0.00526 2.06031 A80 2.08440 -0.00063 0.00005 -0.00275 -0.00287 2.08152 A81 2.15122 0.00091 -0.00051 -0.00063 -0.00119 2.15003 A82 2.03340 -0.00021 0.00011 -0.00001 0.00005 2.03345 A83 2.09853 -0.00071 0.00039 0.00055 0.00098 2.09951 A84 2.16999 0.00014 -0.00012 -0.00152 -0.00168 2.16831 A85 2.06215 -0.00101 0.00057 -0.00052 -0.00000 2.06215 A86 2.05094 0.00087 -0.00046 0.00190 0.00146 2.05241 A87 2.13337 -0.00103 -0.00001 -0.00529 -0.00583 2.12754 A88 2.10873 -0.00177 0.00070 -0.00649 -0.00598 2.10275 A89 2.04098 0.00279 -0.00069 0.01119 0.01030 2.05128 A90 2.14526 -0.00096 0.00029 -0.00224 -0.00222 2.14304 A91 2.02709 0.00064 -0.00050 0.00023 -0.00016 2.02693 A92 2.11084 0.00032 0.00021 0.00202 0.00235 2.11318 D1 -3.05821 -0.00175 -0.00077 -0.01864 -0.01944 -3.07764 D2 -1.24582 0.00053 -0.00330 -0.02156 -0.02483 -1.27065 D3 0.98835 -0.00046 -0.00209 -0.02019 -0.02227 0.96608 D4 -1.33704 -0.00000 -0.00520 -0.04009 -0.04526 -1.38231 D5 3.13463 -0.00223 -0.00279 -0.03716 -0.03998 3.09465 D6 0.90333 -0.00126 -0.00400 -0.03977 -0.04377 0.85956 D7 2.82140 -0.00178 -0.00094 -0.02015 -0.02112 2.80027 D8 -1.65677 0.00060 -0.00355 -0.02273 -0.02625 -1.68303 D9 0.57902 -0.00059 -0.00219 -0.02022 -0.02241 0.55661 D10 3.14146 -0.00020 0.00026 0.00272 0.00296 -3.13876 D11 -1.05180 -0.00008 0.00059 -0.00134 -0.00073 -1.05253 D12 1.04675 0.00022 0.00097 0.00402 0.00499 1.05174 D13 1.59792 0.00353 0.01350 0.15909 0.17268 1.77059 D14 -0.61796 0.00011 0.01383 0.18765 0.20151 -0.41644 D15 -2.69614 0.00219 0.01255 0.17490 0.18733 -2.50881 D16 -3.09815 0.00060 0.00252 -0.01421 -0.01168 -3.10983 D17 -0.98922 -0.00029 0.00288 -0.01312 -0.01023 -0.99945 D18 1.10344 -0.00094 0.00281 -0.01785 -0.01506 1.08838 D19 0.23733 -0.00091 -0.02524 -0.20943 -0.23468 0.00264 D20 -1.92868 -0.00196 -0.02336 -0.21863 -0.24198 -2.17066 D21 2.30909 -0.00108 -0.02363 -0.22065 -0.24428 2.06482 D22 -1.37419 0.00060 -0.00621 -0.02190 -0.02817 -1.40236 D23 0.70788 0.00098 -0.00742 -0.02264 -0.03015 0.67773 D24 2.77288 0.00026 -0.00723 -0.03307 -0.04029 2.73259 D25 1.79926 0.00004 0.00055 -0.01182 -0.01124 1.78802 D26 -2.40186 0.00042 -0.00066 -0.01256 -0.01322 -2.41508 D27 -0.33686 -0.00030 -0.00047 -0.02299 -0.02336 -0.36022 D28 0.06221 0.00125 0.01345 0.10110 0.11453 0.17674 D29 -3.07456 0.00057 0.01676 0.10095 0.11758 -2.95698 D30 -3.11035 0.00172 0.00684 0.09125 0.09810 -3.01225 D31 0.03607 0.00104 0.01015 0.09110 0.10114 0.13721 D32 3.08435 -0.00071 -0.01589 -0.10801 -0.12394 2.96040 D33 -0.04709 -0.00091 -0.01694 -0.12367 -0.14060 -0.18769 D34 -0.02388 -0.00134 -0.00885 -0.09753 -0.10640 -0.13028 D35 3.12787 -0.00154 -0.00990 -0.11319 -0.12305 3.00482 D36 3.09758 0.00025 -0.00311 -0.00198 -0.00502 3.09255 D37 -0.01803 -0.00084 -0.00129 -0.03257 -0.03384 -0.05187 D38 -0.01817 0.00048 -0.00276 0.00478 0.00206 -0.01612 D39 -3.13378 -0.00061 -0.00094 -0.02581 -0.02676 3.12265 D40 -3.12684 0.00049 -0.00062 0.00995 0.00931 -3.11753 D41 0.01848 -0.00001 -0.00032 -0.00296 -0.00328 0.01520 D42 -0.01134 0.00026 -0.00098 0.00309 0.00211 -0.00923 D43 3.13398 -0.00024 -0.00069 -0.00982 -0.01048 3.12350 D44 -3.11690 -0.00027 0.00299 0.00335 0.00643 -3.11047 D45 -0.00240 0.00092 0.00110 0.03536 0.03646 0.03407 D46 -3.11659 -0.00095 0.00428 -0.00448 -0.00024 -3.11683 D47 0.01966 -0.00019 0.00069 -0.00432 -0.00363 0.01603 D48 0.01811 -0.00109 -0.00106 -0.03983 -0.04081 -0.02270 D49 -3.13503 -0.00094 -0.00049 -0.02912 -0.02956 3.11859 D50 -0.00359 0.00072 0.00261 0.03340 0.03605 0.03246 D51 3.13400 0.00095 0.00287 0.04561 0.04852 -3.10067 D52 2.78245 -0.00222 0.00970 -0.06992 -0.06033 2.72212 D53 0.69248 -0.00006 0.00910 -0.06166 -0.05266 0.63982 D54 -1.43644 0.00025 0.00843 -0.06400 -0.05569 -1.49213 D55 -1.28661 -0.00288 0.01116 -0.09407 -0.08282 -1.36943 D56 2.90660 -0.00072 0.01055 -0.08580 -0.07515 2.83146 D57 0.77768 -0.00041 0.00988 -0.08814 -0.07818 0.69951 D58 0.79095 -0.00176 0.01011 -0.09272 -0.08259 0.70836 D59 -1.29903 0.00040 0.00950 -0.08445 -0.07492 -1.37395 D60 2.85524 0.00071 0.00883 -0.08679 -0.07795 2.77729 D61 2.95174 0.00058 0.01055 0.10616 0.11668 3.06842 D62 -1.13185 0.00000 0.00902 0.10924 0.11824 -1.01360 D63 0.88950 -0.00041 0.00801 0.10406 0.11204 1.00153 D64 0.70537 0.00343 0.00968 0.14163 0.15133 0.85670 D65 2.90497 0.00286 0.00814 0.14471 0.15289 3.05786 D66 -1.35688 0.00245 0.00713 0.13953 0.14668 -1.21019 D67 -1.31156 0.00055 0.01169 0.13373 0.14541 -1.16615 D68 0.88803 -0.00002 0.01016 0.13681 0.14697 1.03501 D69 2.90938 -0.00043 0.00914 0.13163 0.14077 3.05014 D70 1.04141 -0.00155 0.00274 -0.09476 -0.09202 0.94939 D71 -1.02346 -0.00144 0.00343 -0.08423 -0.08079 -1.10425 D72 3.11546 -0.00115 0.00207 -0.08860 -0.08652 3.02894 D73 3.06653 0.00110 0.00183 -0.09737 -0.09554 2.97099 D74 1.00165 0.00121 0.00253 -0.08684 -0.08431 0.91734 D75 -1.14261 0.00149 0.00116 -0.09120 -0.09004 -1.23265 D76 -1.06262 -0.00038 0.00307 -0.09371 -0.09065 -1.15327 D77 -3.12749 -0.00027 0.00376 -0.08318 -0.07942 3.07627 D78 1.01143 0.00002 0.00240 -0.08754 -0.08515 0.92628 D79 -1.40407 0.00119 -0.01740 -0.15938 -0.17679 -1.58086 D80 2.81716 0.00138 -0.01542 -0.14326 -0.15864 2.65852 D81 0.72239 0.00103 -0.01732 -0.15615 -0.17348 0.54892 D82 2.65708 -0.00117 -0.01618 -0.16515 -0.18136 2.47572 D83 0.59512 -0.00099 -0.01420 -0.14904 -0.16320 0.43191 D84 -1.49965 -0.00133 -0.01610 -0.16193 -0.17804 -1.67769 D85 0.63342 0.00040 -0.01568 -0.15130 -0.16700 0.46642 D86 -1.42854 0.00058 -0.01370 -0.13518 -0.14885 -1.57738 D87 2.75988 0.00024 -0.01560 -0.14807 -0.16368 2.59620 D88 1.95986 -0.00030 -0.00341 -0.04501 -0.04841 1.91145 D89 -1.17286 -0.00016 -0.00275 -0.03322 -0.03597 -1.20883 D90 -2.25841 -0.00031 -0.00356 -0.04543 -0.04898 -2.30739 D91 0.89206 -0.00017 -0.00289 -0.03365 -0.03654 0.85551 D92 -0.14921 -0.00030 -0.00342 -0.04465 -0.04807 -0.19728 D93 3.00126 -0.00016 -0.00275 -0.03287 -0.03563 2.96563 D94 -2.05403 0.00015 0.00109 0.01674 0.01782 -2.03621 D95 1.07197 0.00006 0.00002 0.00576 0.00579 1.07776 D96 2.16467 0.00006 0.00134 0.01675 0.01808 2.18275 D97 -0.99253 -0.00002 0.00027 0.00578 0.00606 -0.98647 D98 0.05198 0.00016 0.00112 0.01703 0.01815 0.07013 D99 -3.10521 0.00007 0.00006 0.00606 0.00612 -3.09909 D100 -0.03456 0.00025 -0.00528 -0.02125 -0.02654 -0.06111 D101 3.11845 0.00009 -0.00583 -0.03184 -0.03766 3.08078 D102 3.11229 -0.00050 -0.00176 -0.02141 -0.02321 3.08908 D103 -0.01788 -0.00066 -0.00230 -0.03200 -0.03433 -0.05222 D104 0.01336 0.00009 0.00173 0.00984 0.01158 0.02493 D105 -3.13891 0.00022 0.00227 0.01974 0.02198 -3.11694 D106 -3.13203 0.00060 0.00143 0.02299 0.02437 -3.10765 D107 -0.00111 0.00073 0.00197 0.03288 0.03477 0.03366 D108 0.00638 0.00046 0.00225 0.03409 0.03631 0.04269 D109 -3.13115 0.00023 0.00199 0.02168 0.02368 -3.10747 D110 3.13852 0.00061 0.00324 0.04856 0.05187 -3.09280 D111 0.00099 0.00038 0.00298 0.03614 0.03924 0.04023 D112 3.12899 -0.00009 -0.00125 -0.01323 -0.01454 3.11445 D113 -0.02870 -0.00082 -0.00334 -0.05783 -0.06105 -0.08975 D114 -0.00246 -0.00028 -0.00231 -0.02884 -0.03120 -0.03365 D115 3.12304 -0.00101 -0.00440 -0.07344 -0.07771 3.04533 D116 -3.13823 -0.00038 -0.00191 -0.02947 -0.03132 3.11364 D117 0.00264 -0.00025 -0.00131 -0.01979 -0.02106 -0.01842 D118 -0.00050 -0.00017 -0.00165 -0.01770 -0.01929 -0.01979 D119 3.14037 -0.00004 -0.00105 -0.00802 -0.00903 3.13134 D120 -0.00900 0.00028 0.00084 0.01873 0.01959 0.01059 D121 -3.13509 0.00038 0.00190 0.02965 0.03157 -3.10352 D122 3.12339 0.00013 0.00015 0.00652 0.00670 3.13009 D123 -0.00269 0.00023 0.00121 0.01745 0.01868 0.01598 D124 3.13637 -0.00016 -0.00043 -0.00945 -0.00997 3.12640 D125 0.01028 0.00058 0.00159 0.03366 0.03537 0.04565 D126 0.00337 -0.00003 0.00021 0.00195 0.00209 0.00546 D127 -3.12271 0.00071 0.00224 0.04507 0.04743 -3.07528 D128 -3.12575 -0.00005 0.00051 0.00078 0.00134 -3.12441 D129 0.01660 -0.00019 -0.00011 -0.00935 -0.00942 0.00718 D130 0.00132 -0.00014 -0.00048 -0.00946 -0.00991 -0.00859 D131 -3.13952 -0.00027 -0.00111 -0.01959 -0.02066 3.12301 Item Value Threshold Converged? Maximum Force 0.006467 0.002500 NO RMS Force 0.001520 0.001667 YES Maximum Displacement 1.245638 0.010000 NO RMS Displacement 0.263766 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.656954 -0.329270 -0.255060 2 8 0 5.125893 -0.837630 -0.459900 3 8 0 7.420538 -1.222103 -1.385221 4 8 0 6.602211 1.122794 -0.990150 5 8 0 1.645064 0.862552 1.279588 6 8 0 2.910486 -2.294254 0.094201 7 8 0 0.183210 -2.131585 -0.358644 8 8 0 7.207147 -0.361522 1.117104 9 8 0 0.239431 4.016019 0.277197 10 8 0 -4.228009 4.188640 -0.697061 11 7 0 -2.076274 0.043938 0.517725 12 7 0 -1.998862 4.062073 -0.166374 13 7 0 -0.873703 2.015636 0.411022 14 7 0 -4.392492 1.384610 -0.361242 15 6 0 1.608447 -0.487731 0.855637 16 6 0 2.789557 -0.869986 -0.060031 17 6 0 0.260805 -0.823088 0.176615 18 6 0 4.081502 -0.190275 0.345419 19 6 0 -0.881950 -0.539043 1.169240 20 6 0 -4.423295 -4.286299 0.151916 21 6 0 -6.981526 -2.725601 -0.672752 22 6 0 -0.797131 3.385580 0.184786 23 6 0 -2.024666 1.403043 0.256145 24 6 0 -3.264394 3.525329 -0.374734 25 6 0 -3.279449 2.026768 -0.162313 26 6 0 -3.221627 -0.690417 0.226826 27 6 0 -4.380768 0.021997 -0.190644 28 6 0 -4.481550 -2.774787 0.040946 29 6 0 -5.655633 -2.065929 -0.343425 30 6 0 -3.299739 -2.084335 0.312695 31 6 0 -5.566402 -0.687278 -0.452144 32 1 0 7.350505 1.677376 -0.685008 33 1 0 7.566475 -2.134248 -1.059354 34 1 0 1.023654 1.405195 0.761342 35 1 0 3.665929 -2.580101 -0.445366 36 1 0 1.029846 -2.582370 -0.183826 37 1 0 -1.903780 5.068942 -0.307048 38 1 0 1.739758 -1.096066 1.763049 39 1 0 2.578037 -0.622379 -1.110081 40 1 0 0.146071 -0.122567 -0.660673 41 1 0 4.304131 -0.351372 1.404047 42 1 0 4.050101 0.879132 0.128993 43 1 0 -0.550217 0.204802 1.893701 44 1 0 -1.175746 -1.450119 1.686002 45 1 0 -3.809960 -4.709306 -0.653966 46 1 0 -3.958015 -4.585688 1.098227 47 1 0 -5.404513 -4.758538 0.101801 48 1 0 -7.253773 -2.542650 -1.719438 49 1 0 -7.786255 -2.307369 -0.056568 50 1 0 -6.977115 -3.805534 -0.520944 51 1 0 -2.414465 -2.673409 0.540466 52 1 0 -6.426522 -0.089449 -0.759365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2183671 0.0584533 0.0476862 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3309.1590422392 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.92731714 A.U. after 15 cycles Convg = 0.6358D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013904809 RMS 0.002484019 Step number 9 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.46D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00239 0.00319 0.00380 0.00551 0.00795 Eigenvalues --- 0.00910 0.00935 0.01317 0.01347 0.01437 Eigenvalues --- 0.01469 0.01709 0.01800 0.01879 0.01907 Eigenvalues --- 0.01915 0.01927 0.01954 0.02027 0.02057 Eigenvalues --- 0.02228 0.02489 0.02503 0.02507 0.02608 Eigenvalues --- 0.02739 0.02773 0.02810 0.02897 0.02954 Eigenvalues --- 0.04097 0.04184 0.04307 0.04816 0.05045 Eigenvalues --- 0.05234 0.05264 0.05394 0.05415 0.05498 Eigenvalues --- 0.05596 0.05707 0.06010 0.06980 0.07034 Eigenvalues --- 0.07039 0.07100 0.07394 0.07404 0.07695 Eigenvalues --- 0.09685 0.11431 0.13127 0.13583 0.14011 Eigenvalues --- 0.14089 0.15782 0.15918 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16028 0.16070 0.16088 Eigenvalues --- 0.16417 0.17307 0.17552 0.18116 0.19882 Eigenvalues --- 0.21013 0.21531 0.21601 0.22065 0.22265 Eigenvalues --- 0.23039 0.23512 0.23975 0.24582 0.24768 Eigenvalues --- 0.24924 0.24937 0.24990 0.24997 0.24998 Eigenvalues --- 0.24999 0.25004 0.25027 0.25928 0.26605 Eigenvalues --- 0.27143 0.27298 0.27940 0.29186 0.33436 Eigenvalues --- 0.33796 0.34185 0.34252 0.34305 0.34340 Eigenvalues --- 0.34388 0.34409 0.34518 0.34559 0.34586 Eigenvalues --- 0.34636 0.34703 0.35286 0.35386 0.37420 Eigenvalues --- 0.39007 0.39734 0.40940 0.41005 0.41333 Eigenvalues --- 0.41517 0.42468 0.42660 0.43257 0.43637 Eigenvalues --- 0.43747 0.44216 0.45179 0.48889 0.49935 Eigenvalues --- 0.51322 0.51382 0.51647 0.54298 0.56467 Eigenvalues --- 0.57365 0.59634 0.61338 0.63373 0.65189 Eigenvalues --- 0.66164 0.67369 0.77186 0.79279 0.82529 Eigenvalues --- 0.94666 0.95905 0.96885 0.99938 1.03575 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.729 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.79830 0.20170 Cosine: 0.986 > 0.970 Length: 1.014 GDIIS step was calculated using 2 of the last 9 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.27448040 RMS(Int)= 0.01316653 Iteration 2 RMS(Cart)= 0.02736976 RMS(Int)= 0.00054174 Iteration 3 RMS(Cart)= 0.00051300 RMS(Int)= 0.00024092 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024092 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07308 -0.01004 -0.00389 0.00949 0.00559 3.07867 R2 3.08059 -0.00997 -0.00439 0.01239 0.00800 3.08859 R3 3.07732 -0.01030 -0.00415 0.01057 0.00642 3.08374 R4 2.79436 -0.00252 -0.00012 -0.00018 -0.00030 2.79406 R5 2.77626 -0.00562 -0.00350 0.00907 0.00557 2.78183 R6 1.85106 -0.00685 -0.00121 -0.00099 -0.00220 1.84886 R7 1.85214 -0.00717 -0.00123 -0.00129 -0.00252 1.84962 R8 2.67537 -0.00311 0.00106 -0.00979 -0.00873 2.66664 R9 1.84109 0.00501 -0.00082 0.01414 0.01332 1.85441 R10 2.71684 -0.00081 -0.00200 0.00911 0.00711 2.72395 R11 1.83560 0.00022 -0.00012 0.00043 0.00031 1.83591 R12 2.67561 0.00168 -0.00038 0.00519 0.00481 2.68042 R13 1.84242 0.00192 -0.00083 0.00597 0.00514 1.84756 R14 2.29930 -0.00036 0.00009 0.00084 0.00093 2.30024 R15 2.29306 0.00046 0.00029 0.00084 0.00113 2.29419 R16 2.79702 0.00130 -0.00077 0.00403 0.00326 2.80028 R17 2.61729 -0.00182 -0.00000 -0.00389 -0.00413 2.61316 R18 2.62919 -0.00249 0.00073 -0.00862 -0.00818 2.62101 R19 2.68920 -0.00855 -0.00144 -0.00389 -0.00521 2.68400 R20 2.62739 -0.00503 -0.00072 -0.00251 -0.00316 2.62423 R21 1.92957 -0.00544 -0.00079 -0.00261 -0.00339 1.92618 R22 2.62787 -0.00394 -0.00050 -0.00301 -0.00348 2.62439 R23 2.48121 0.00084 -0.00058 0.00492 0.00428 2.48549 R24 2.45723 -0.00024 -0.00036 0.00291 0.00280 2.46003 R25 2.59516 -0.00418 -0.00043 -0.00426 -0.00441 2.59075 R26 2.91507 -0.00090 -0.00091 0.00256 0.00165 2.91672 R27 2.92125 0.00062 -0.00003 0.00143 0.00140 2.92265 R28 2.07931 -0.00001 -0.00040 0.00344 0.00304 2.08235 R29 2.86312 0.00307 0.00170 -0.00176 -0.00006 2.86305 R30 2.07754 0.00077 -0.00005 0.00362 0.00357 2.08111 R31 2.91035 0.00274 -0.00146 0.02144 0.01998 2.93033 R32 2.07435 0.00117 -0.00087 0.00829 0.00743 2.08178 R33 2.06682 -0.00011 -0.00002 0.00080 0.00078 2.06760 R34 2.06271 -0.00025 0.00029 -0.00207 -0.00178 2.06093 R35 2.05988 0.00028 0.00036 -0.00303 -0.00267 2.05721 R36 2.05574 0.00099 -0.00038 0.00570 0.00532 2.06106 R37 2.86615 -0.00134 -0.00010 -0.00303 -0.00313 2.86302 R38 2.07402 -0.00015 -0.00003 -0.00015 -0.00018 2.07384 R39 2.07149 -0.00044 0.00009 -0.00142 -0.00133 2.07016 R40 2.05998 -0.00007 -0.00008 0.00079 0.00071 2.06069 R41 2.86692 -0.00131 -0.00004 -0.00291 -0.00294 2.86397 R42 2.07280 -0.00020 -0.00002 -0.00028 -0.00030 2.07250 R43 2.07198 -0.00023 0.00001 -0.00053 -0.00052 2.07146 R44 2.06086 -0.00026 -0.00001 -0.00004 -0.00005 2.06081 R45 2.76354 -0.00228 -0.00011 -0.00189 -0.00209 2.76145 R46 2.86032 -0.00701 -0.00261 0.00217 -0.00049 2.85983 R47 2.68941 -0.00196 0.00021 -0.00390 -0.00383 2.68558 R48 2.64324 -0.00011 0.00082 -0.00676 -0.00599 2.63725 R49 2.65719 0.00003 -0.00007 -0.00011 -0.00025 2.65693 R50 2.69158 0.00034 -0.00055 0.00326 0.00285 2.69442 R51 2.63700 0.00132 -0.00014 0.00430 0.00424 2.64124 R52 2.61880 0.00191 -0.00026 0.00600 0.00579 2.62459 R53 2.05503 -0.00194 -0.00057 0.00060 0.00003 2.05505 R54 2.06282 -0.00346 -0.00050 -0.00315 -0.00365 2.05917 A1 1.75429 0.00157 0.00064 0.00409 0.00471 1.75900 A2 1.76220 0.00179 0.00068 0.00409 0.00476 1.76696 A3 2.04921 -0.00089 -0.00028 -0.00376 -0.00404 2.04517 A4 1.76315 0.00175 0.00071 0.00376 0.00446 1.76761 A5 2.04552 -0.00197 -0.00069 -0.00448 -0.00517 2.04035 A6 2.03850 -0.00127 -0.00067 -0.00139 -0.00206 2.03643 A7 2.05161 0.00099 0.00294 -0.00702 -0.00409 2.04753 A8 1.92747 0.00035 0.00166 -0.00049 0.00117 1.92864 A9 1.91595 0.00120 0.00107 0.00688 0.00795 1.92390 A10 1.93418 -0.00046 -0.00381 0.01682 0.01301 1.94719 A11 1.87272 -0.00145 -0.00071 -0.00199 -0.00270 1.87002 A12 1.88801 -0.00032 0.00054 -0.00178 -0.00124 1.88677 A13 2.02592 0.01390 -0.00081 0.04666 0.04647 2.07239 A14 2.15125 -0.01291 0.00036 -0.03702 -0.03608 2.11518 A15 2.10497 -0.00098 0.00057 -0.00911 -0.00983 2.09514 A16 2.24224 -0.00170 -0.00022 -0.00698 -0.00725 2.23498 A17 2.00879 0.00076 0.00049 0.00213 0.00264 2.01143 A18 2.03173 0.00094 -0.00024 0.00467 0.00446 2.03619 A19 2.08140 0.00227 0.00012 0.00735 0.00713 2.08854 A20 2.05296 0.00183 0.00018 0.00421 0.00384 2.05680 A21 1.97609 -0.00389 0.00425 -0.05905 -0.05454 1.92155 A22 1.94013 0.00552 -0.00042 0.02008 0.01897 1.95910 A23 1.85174 -0.00003 -0.00444 0.04536 0.04119 1.89294 A24 1.93157 -0.00134 0.00195 -0.00620 -0.00441 1.92716 A25 1.83501 0.00195 -0.00193 0.01853 0.01697 1.85197 A26 1.92446 -0.00246 0.00007 -0.01662 -0.01682 1.90764 A27 1.81956 0.00243 0.00027 0.02262 0.02292 1.84248 A28 1.92197 0.00035 0.00159 -0.00961 -0.00799 1.91398 A29 1.91959 -0.00127 -0.00075 0.01001 0.00933 1.92892 A30 1.96370 -0.00206 -0.00107 -0.00511 -0.00623 1.95748 A31 1.94317 -0.00089 -0.00038 -0.01416 -0.01467 1.92850 A32 1.89507 0.00141 0.00035 -0.00275 -0.00253 1.89254 A33 1.99799 -0.00532 -0.00034 -0.02366 -0.02377 1.97422 A34 1.95351 -0.00420 0.00077 -0.03687 -0.03586 1.91765 A35 1.87097 0.00290 -0.00212 0.01740 0.01546 1.88643 A36 1.90048 0.00835 -0.00133 0.03540 0.03362 1.93410 A37 1.86264 -0.00012 0.00284 -0.00162 0.00077 1.86342 A38 1.87168 -0.00143 0.00035 0.01276 0.01287 1.88455 A39 1.83570 0.00138 0.00042 0.00496 0.00539 1.84109 A40 1.89755 0.00023 0.00181 -0.00629 -0.00448 1.89307 A41 1.92140 -0.00142 -0.00146 0.00205 0.00060 1.92200 A42 1.94606 -0.00012 -0.00036 0.00106 0.00071 1.94676 A43 1.94114 -0.00011 0.00078 -0.00787 -0.00709 1.93405 A44 1.91992 0.00006 -0.00111 0.00595 0.00485 1.92477 A45 1.96890 0.00319 -0.00062 0.01106 0.00986 1.97876 A46 1.84350 0.00166 0.00396 0.01023 0.01338 1.85689 A47 1.89763 -0.00316 0.00102 -0.03852 -0.03762 1.86001 A48 1.90541 0.00026 -0.00147 0.03898 0.03706 1.94247 A49 1.93061 -0.00176 -0.00212 -0.01263 -0.01483 1.91578 A50 1.91557 -0.00008 -0.00057 -0.00862 -0.00893 1.90664 A51 1.93033 -0.00035 0.00034 -0.00371 -0.00337 1.92697 A52 1.93013 -0.00023 -0.00011 0.00015 0.00003 1.93016 A53 1.97555 0.00069 0.00018 0.00192 0.00210 1.97765 A54 1.86650 0.00022 -0.00002 0.00099 0.00097 1.86747 A55 1.87790 -0.00018 -0.00023 0.00027 0.00003 1.87793 A56 1.87909 -0.00016 -0.00017 0.00044 0.00026 1.87935 A57 1.93001 -0.00009 -0.00005 0.00078 0.00073 1.93074 A58 1.93220 -0.00030 0.00010 -0.00164 -0.00154 1.93066 A59 1.97886 0.00044 0.00011 0.00076 0.00087 1.97973 A60 1.86552 0.00029 0.00002 0.00188 0.00190 1.86742 A61 1.87444 -0.00018 -0.00008 -0.00065 -0.00073 1.87371 A62 1.87808 -0.00017 -0.00011 -0.00107 -0.00117 1.87690 A63 2.08501 0.00074 -0.00073 0.00750 0.00662 2.09162 A64 2.14718 -0.00166 0.00058 -0.00877 -0.00832 2.13886 A65 2.05100 0.00093 0.00009 0.00117 0.00104 2.05204 A66 2.05807 0.00570 0.00002 0.01492 0.01559 2.07366 A67 2.02706 -0.00044 0.00047 -0.00415 -0.00459 2.02248 A68 2.19802 -0.00527 -0.00049 -0.01088 -0.01122 2.18680 A69 2.15508 -0.00203 -0.00052 -0.00258 -0.00300 2.15208 A70 2.17801 -0.00096 -0.00006 -0.00294 -0.00290 2.17511 A71 1.95005 0.00299 0.00059 0.00545 0.00584 1.95589 A72 2.17439 -0.00043 0.00006 -0.00293 -0.00333 2.17106 A73 2.06688 -0.00036 -0.00028 0.00182 0.00197 2.06885 A74 2.04192 0.00079 0.00021 0.00112 0.00119 2.04311 A75 2.05738 0.00268 -0.00025 0.00846 0.00714 2.06452 A76 2.16414 -0.00488 0.00178 -0.02648 -0.02391 2.14023 A77 2.06165 0.00220 -0.00154 0.01790 0.01656 2.07821 A78 2.14133 -0.00270 0.00048 -0.01241 -0.01237 2.12896 A79 2.06031 0.00322 -0.00104 0.01866 0.01811 2.07842 A80 2.08152 -0.00052 0.00057 -0.00637 -0.00595 2.07557 A81 2.15003 0.00110 0.00023 0.00094 0.00114 2.15117 A82 2.03345 -0.00001 -0.00001 0.00031 0.00026 2.03371 A83 2.09951 -0.00109 -0.00019 -0.00156 -0.00175 2.09776 A84 2.16831 0.00000 0.00033 -0.00373 -0.00340 2.16491 A85 2.06215 -0.00110 0.00000 -0.00373 -0.00374 2.05841 A86 2.05241 0.00109 -0.00029 0.00720 0.00691 2.05932 A87 2.12754 -0.00086 0.00115 -0.01210 -0.01140 2.11614 A88 2.10275 -0.00204 0.00118 -0.01915 -0.01812 2.08463 A89 2.05128 0.00290 -0.00203 0.02824 0.02596 2.07724 A90 2.14304 -0.00083 0.00044 -0.00680 -0.00659 2.13644 A91 2.02693 0.00084 0.00003 0.00472 0.00485 2.03178 A92 2.11318 -0.00001 -0.00046 0.00197 0.00160 2.11478 D1 -3.07764 -0.00202 0.00384 -0.03603 -0.03221 -3.10985 D2 -1.27065 0.00062 0.00490 -0.03013 -0.02521 -1.29586 D3 0.96608 -0.00016 0.00440 -0.03108 -0.02668 0.93940 D4 -1.38231 0.00024 0.00894 -0.05893 -0.04998 -1.43229 D5 3.09465 -0.00243 0.00790 -0.06510 -0.05722 3.03743 D6 0.85956 -0.00092 0.00865 -0.06341 -0.05476 0.80480 D7 2.80027 -0.00153 0.00417 -0.03608 -0.03192 2.76836 D8 -1.68303 0.00098 0.00519 -0.02987 -0.02468 -1.70770 D9 0.55661 -0.00099 0.00443 -0.03357 -0.02915 0.52746 D10 -3.13876 -0.00049 -0.00059 -0.00644 -0.00702 3.13741 D11 -1.05253 0.00024 0.00014 -0.00567 -0.00554 -1.05806 D12 1.05174 -0.00041 -0.00099 -0.00104 -0.00203 1.04971 D13 1.77059 0.00086 -0.03410 0.22368 0.18983 1.96043 D14 -0.41644 0.00127 -0.03980 0.26186 0.22246 -0.19399 D15 -2.50881 0.00119 -0.03700 0.24300 0.20536 -2.30345 D16 -3.10983 0.00022 0.00231 -0.01865 -0.01624 -3.12607 D17 -0.99945 -0.00063 0.00202 -0.01655 -0.01451 -1.01396 D18 1.08838 0.00053 0.00298 -0.01969 -0.01684 1.07154 D19 0.00264 0.00073 0.04635 -0.33895 -0.29211 -0.28947 D20 -2.17066 -0.00289 0.04779 -0.33754 -0.29020 -2.46086 D21 2.06482 -0.00059 0.04824 -0.34318 -0.29497 1.76985 D22 -1.40236 -0.00202 0.00556 -0.10654 -0.10103 -1.50339 D23 0.67773 0.00112 0.00595 -0.04637 -0.04042 0.63731 D24 2.73259 0.00035 0.00796 -0.07003 -0.06225 2.67034 D25 1.78802 -0.00255 0.00222 -0.11883 -0.11651 1.67151 D26 -2.41508 0.00059 0.00261 -0.05866 -0.05590 -2.47098 D27 -0.36022 -0.00018 0.00461 -0.08233 -0.07773 -0.43795 D28 0.17674 -0.00038 -0.02262 0.09343 0.07018 0.24692 D29 -2.95698 -0.00005 -0.02322 0.10844 0.08468 -2.87230 D30 -3.01225 -0.00024 -0.01937 0.10448 0.08466 -2.92759 D31 0.13721 0.00009 -0.01998 0.11949 0.09916 0.23638 D32 2.96040 0.00062 0.02448 -0.11708 -0.09323 2.86718 D33 -0.18769 0.00058 0.02777 -0.13744 -0.10997 -0.29766 D34 -0.13028 -0.00031 0.02101 -0.13135 -0.11040 -0.24068 D35 3.00482 -0.00035 0.02430 -0.15171 -0.12715 2.87767 D36 3.09255 -0.00042 0.00099 0.00106 0.00214 3.09470 D37 -0.05187 0.00012 0.00668 -0.04003 -0.03336 -0.08523 D38 -0.01612 -0.00036 -0.00041 0.00787 0.00760 -0.00852 D39 3.12265 0.00017 0.00528 -0.03322 -0.02791 3.09474 D40 -3.11753 -0.00018 -0.00184 0.00467 0.00299 -3.11454 D41 0.01520 -0.00003 0.00065 -0.00387 -0.00312 0.01208 D42 -0.00923 -0.00024 -0.00042 -0.00226 -0.00256 -0.01179 D43 3.12350 -0.00009 0.00207 -0.01079 -0.00867 3.11483 D44 -3.11047 0.00047 -0.00127 0.00539 0.00435 -3.10612 D45 0.03407 -0.00009 -0.00720 0.04803 0.04086 0.07492 D46 -3.11683 0.00033 0.00005 0.00235 0.00264 -3.11420 D47 0.01603 -0.00001 0.00072 -0.01425 -0.01330 0.00274 D48 -0.02270 -0.00030 0.00806 -0.05701 -0.04902 -0.07172 D49 3.11859 -0.00010 0.00584 -0.03394 -0.02842 3.09017 D50 0.03246 0.00026 -0.00712 0.04568 0.03879 0.07125 D51 -3.10067 0.00039 -0.00958 0.06374 0.05440 -3.04627 D52 2.72212 -0.00031 0.01192 -0.06579 -0.05411 2.66801 D53 0.63982 -0.00115 0.01040 -0.06553 -0.05535 0.58447 D54 -1.49213 -0.00084 0.01100 -0.04785 -0.03719 -1.52932 D55 -1.36943 0.00299 0.01636 -0.08946 -0.07282 -1.44224 D56 2.83146 0.00215 0.01484 -0.08920 -0.07406 2.75740 D57 0.69951 0.00245 0.01544 -0.07152 -0.05590 0.64361 D58 0.70836 0.00051 0.01631 -0.10164 -0.08529 0.62307 D59 -1.37395 -0.00033 0.01480 -0.10138 -0.08653 -1.46048 D60 2.77729 -0.00003 0.01539 -0.08370 -0.06837 2.70892 D61 3.06842 0.00044 -0.02304 0.08813 0.06510 3.13352 D62 -1.01360 -0.00239 -0.02335 0.04987 0.02634 -0.98726 D63 1.00153 0.00002 -0.02213 0.08146 0.05930 1.06083 D64 0.85670 0.00238 -0.02989 0.15521 0.12555 0.98225 D65 3.05786 -0.00044 -0.03020 0.11695 0.08680 -3.13853 D66 -1.21019 0.00197 -0.02897 0.14854 0.11975 -1.09044 D67 -1.16615 0.00226 -0.02872 0.14618 0.11746 -1.04869 D68 1.03501 -0.00056 -0.02903 0.10792 0.07871 1.11371 D69 3.05014 0.00184 -0.02780 0.13951 0.11166 -3.12139 D70 0.94939 0.00019 0.01817 -0.01628 0.00191 0.95130 D71 -1.10425 -0.00084 0.01596 -0.01225 0.00372 -1.10053 D72 3.02894 -0.00075 0.01709 -0.01502 0.00208 3.03102 D73 2.97099 0.00217 0.01887 0.00257 0.02145 2.99244 D74 0.91734 0.00115 0.01665 0.00660 0.02325 0.94060 D75 -1.23265 0.00124 0.01778 0.00383 0.02161 -1.21103 D76 -1.15327 0.00066 0.01790 -0.02100 -0.00311 -1.15638 D77 3.07627 -0.00037 0.01568 -0.01697 -0.00130 3.07497 D78 0.92628 -0.00028 0.01682 -0.01974 -0.00294 0.92334 D79 -1.58086 0.00250 0.03492 0.15698 0.19204 -1.38882 D80 2.65852 -0.00166 0.03133 0.11222 0.14325 2.80177 D81 0.54892 -0.00062 0.03426 0.10568 0.13996 0.68887 D82 2.47572 0.00613 0.03582 0.18798 0.22420 2.69992 D83 0.43191 0.00197 0.03223 0.14321 0.17541 0.60733 D84 -1.67769 0.00301 0.03516 0.13668 0.17212 -1.50557 D85 0.46642 0.00281 0.03298 0.16539 0.19839 0.66482 D86 -1.57738 -0.00135 0.02940 0.12062 0.14961 -1.42777 D87 2.59620 -0.00031 0.03233 0.11409 0.14632 2.74251 D88 1.91145 -0.00026 0.00956 -0.08011 -0.07056 1.84088 D89 -1.20883 -0.00021 0.00710 -0.06355 -0.05644 -1.26527 D90 -2.30739 -0.00036 0.00967 -0.08112 -0.07146 -2.37885 D91 0.85551 -0.00031 0.00722 -0.06456 -0.05733 0.79819 D92 -0.19728 -0.00026 0.00949 -0.07911 -0.06963 -0.26691 D93 2.96563 -0.00020 0.00704 -0.06255 -0.05550 2.91013 D94 -2.03621 0.00012 -0.00352 0.02854 0.02501 -2.01120 D95 1.07776 0.00016 -0.00114 0.01751 0.01637 1.09413 D96 2.18275 -0.00000 -0.00357 0.02674 0.02316 2.20591 D97 -0.98647 0.00004 -0.00120 0.01571 0.01452 -0.97195 D98 0.07013 0.00012 -0.00358 0.02879 0.02520 0.09533 D99 -3.09909 0.00016 -0.00121 0.01776 0.01656 -3.08254 D100 -0.06111 0.00003 0.00524 -0.02431 -0.01931 -0.08042 D101 3.08078 -0.00017 0.00744 -0.04708 -0.03963 3.04116 D102 3.08908 0.00034 0.00458 -0.00806 -0.00389 3.08519 D103 -0.05222 0.00014 0.00678 -0.03083 -0.02420 -0.07642 D104 0.02493 -0.00001 -0.00229 0.00719 0.00513 0.03006 D105 -3.11694 0.00018 -0.00434 0.02851 0.02421 -3.09273 D106 -3.10765 -0.00015 -0.00481 0.01585 0.01133 -3.09633 D107 0.03366 0.00004 -0.00687 0.03717 0.03041 0.06407 D108 0.04269 0.00009 -0.00717 0.04714 0.03997 0.08265 D109 -3.10747 -0.00003 -0.00468 0.02898 0.02450 -3.08297 D110 -3.09280 0.00015 -0.01024 0.06645 0.05625 -3.03654 D111 0.04023 0.00003 -0.00775 0.04829 0.04078 0.08102 D112 3.11445 0.00005 0.00287 -0.01681 -0.01426 3.10019 D113 -0.08975 0.00007 0.01206 -0.07413 -0.06183 -0.15158 D114 -0.03365 0.00002 0.00616 -0.03725 -0.03116 -0.06482 D115 3.04533 0.00004 0.01535 -0.09458 -0.07873 2.96659 D116 3.11364 -0.00010 0.00618 -0.04020 -0.03402 3.07962 D117 -0.01842 -0.00008 0.00416 -0.02752 -0.02335 -0.04176 D118 -0.01979 0.00004 0.00381 -0.02274 -0.01886 -0.03864 D119 3.13134 0.00006 0.00178 -0.01006 -0.00819 3.12316 D120 0.01059 0.00018 -0.00387 0.03229 0.02848 0.03906 D121 -3.10352 0.00017 -0.00623 0.04342 0.03728 -3.06624 D122 3.13009 0.00014 -0.00132 0.01515 0.01388 -3.13922 D123 0.01598 0.00013 -0.00369 0.02628 0.02268 0.03866 D124 3.12640 -0.00015 0.00197 -0.01642 -0.01463 3.11177 D125 0.04565 -0.00001 -0.00699 0.04086 0.03424 0.07990 D126 0.00546 -0.00013 -0.00041 -0.00040 -0.00100 0.00446 D127 -3.07528 0.00002 -0.00937 0.05689 0.04788 -3.02741 D128 -3.12441 -0.00012 -0.00026 -0.00405 -0.00425 -3.12866 D129 0.00718 -0.00014 0.00186 -0.01733 -0.01540 -0.00822 D130 -0.00859 -0.00010 0.00196 -0.01450 -0.01251 -0.02110 D131 3.12301 -0.00012 0.00408 -0.02778 -0.02366 3.09934 Item Value Threshold Converged? Maximum Force 0.013905 0.002500 NO RMS Force 0.002484 0.001667 NO Maximum Displacement 1.134880 0.010000 NO RMS Displacement 0.282289 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.701477 -0.193924 -0.263240 2 8 0 5.166731 -0.697218 -0.476367 3 8 0 7.459394 -1.008206 -1.460655 4 8 0 6.633476 1.309829 -0.893332 5 8 0 1.848567 0.844431 1.498023 6 8 0 2.967046 -2.206343 0.003243 7 8 0 0.133659 -1.908099 -0.306244 8 8 0 7.270814 -0.319241 1.095538 9 8 0 -0.352842 4.384575 -0.015472 10 8 0 -4.863548 3.910190 -0.618551 11 7 0 -2.083906 0.148111 0.527820 12 7 0 -2.606877 4.116318 -0.273993 13 7 0 -1.170733 2.267847 0.266961 14 7 0 -4.598959 1.117103 -0.255876 15 6 0 1.681641 -0.448985 0.959055 16 6 0 2.835564 -0.771005 -0.014106 17 6 0 0.316554 -0.616933 0.251740 18 6 0 4.141001 -0.134241 0.416919 19 6 0 -0.849730 -0.291242 1.220378 20 6 0 -3.634914 -4.486732 -0.012741 21 6 0 -6.480499 -3.372831 -0.565128 22 6 0 -1.300592 3.620759 -0.018422 23 6 0 -2.226710 1.485927 0.208347 24 6 0 -3.791609 3.398045 -0.368487 25 6 0 -3.577691 1.916681 -0.144756 26 6 0 -3.101371 -0.748027 0.235574 27 6 0 -4.377734 -0.228143 -0.111248 28 6 0 -3.969255 -3.009046 -0.007955 29 6 0 -5.272719 -2.501474 -0.284242 30 6 0 -2.911509 -2.130605 0.243115 31 6 0 -5.437274 -1.123525 -0.340311 32 1 0 7.365922 1.856814 -0.543568 33 1 0 7.657040 -1.924453 -1.180217 34 1 0 1.152384 1.459537 1.181883 35 1 0 3.699405 -2.434066 -0.593115 36 1 0 1.007931 -2.342403 -0.360122 37 1 0 -2.666620 5.120696 -0.437121 38 1 0 1.759617 -1.181251 1.778787 39 1 0 2.594121 -0.417726 -1.028853 40 1 0 0.291650 0.117096 -0.569338 41 1 0 4.396001 -0.398773 1.447505 42 1 0 4.099249 0.949703 0.304141 43 1 0 -0.581276 0.509500 1.907296 44 1 0 -1.114022 -1.181703 1.792025 45 1 0 -3.064816 -4.747157 -0.913585 46 1 0 -3.007790 -4.742629 0.848256 47 1 0 -4.515962 -5.128610 0.016872 48 1 0 -6.836756 -3.220178 -1.591079 49 1 0 -7.308744 -3.111841 0.103815 50 1 0 -6.283798 -4.438649 -0.444264 51 1 0 -1.905766 -2.531485 0.345133 52 1 0 -6.401907 -0.680293 -0.586080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2058856 0.0584821 0.0471280 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3292.4492005403 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.92305351 A.U. after 14 cycles Convg = 0.4615D-08 -V/T = 2.0083 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020262106 RMS 0.003013929 Step number 10 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.43D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00242 0.00318 0.00536 0.00761 0.00775 Eigenvalues --- 0.00927 0.00955 0.01317 0.01379 0.01439 Eigenvalues --- 0.01471 0.01698 0.01803 0.01873 0.01913 Eigenvalues --- 0.01924 0.01936 0.01977 0.02044 0.02078 Eigenvalues --- 0.02304 0.02501 0.02507 0.02512 0.02610 Eigenvalues --- 0.02755 0.02810 0.02847 0.02921 0.03037 Eigenvalues --- 0.04267 0.04320 0.04421 0.04773 0.05168 Eigenvalues --- 0.05231 0.05283 0.05402 0.05442 0.05499 Eigenvalues --- 0.05617 0.05661 0.05792 0.07014 0.07031 Eigenvalues --- 0.07034 0.07221 0.07403 0.07411 0.07599 Eigenvalues --- 0.09881 0.11450 0.13184 0.13604 0.14041 Eigenvalues --- 0.14129 0.15115 0.15925 0.15993 0.15996 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16029 0.16075 0.16206 Eigenvalues --- 0.16437 0.16826 0.17665 0.17988 0.19801 Eigenvalues --- 0.20002 0.21557 0.21625 0.22106 0.22194 Eigenvalues --- 0.23041 0.23413 0.23952 0.24385 0.24709 Eigenvalues --- 0.24827 0.24935 0.24979 0.24983 0.24996 Eigenvalues --- 0.24998 0.25007 0.25050 0.26149 0.26817 Eigenvalues --- 0.27261 0.27348 0.28113 0.32908 0.33503 Eigenvalues --- 0.33816 0.34190 0.34256 0.34293 0.34343 Eigenvalues --- 0.34392 0.34430 0.34518 0.34561 0.34587 Eigenvalues --- 0.34637 0.34701 0.35286 0.35386 0.37509 Eigenvalues --- 0.39709 0.39846 0.40968 0.41096 0.41426 Eigenvalues --- 0.41548 0.42611 0.43209 0.43288 0.43733 Eigenvalues --- 0.44130 0.44303 0.45613 0.48315 0.49948 Eigenvalues --- 0.51332 0.51621 0.51723 0.54704 0.56032 Eigenvalues --- 0.57490 0.59478 0.61272 0.62684 0.64722 Eigenvalues --- 0.66137 0.67256 0.75524 0.77189 0.82554 Eigenvalues --- 0.94659 0.95906 0.96721 0.99939 1.03021 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.857 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.12264534 RMS(Int)= 0.00189547 Iteration 2 RMS(Cart)= 0.00481802 RMS(Int)= 0.00007346 Iteration 3 RMS(Cart)= 0.00000727 RMS(Int)= 0.00007343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.07867 -0.01228 0.00000 -0.02025 -0.02025 3.05842 R2 3.08859 -0.01339 0.00000 -0.02162 -0.02162 3.06697 R3 3.08374 -0.01322 0.00000 -0.02141 -0.02141 3.06233 R4 2.79406 -0.00217 0.00000 -0.00083 -0.00083 2.79323 R5 2.78183 -0.00776 0.00000 -0.01900 -0.01900 2.76283 R6 1.84886 -0.00585 0.00000 -0.00859 -0.00859 1.84027 R7 1.84962 -0.00617 0.00000 -0.00903 -0.00903 1.84059 R8 2.66664 0.00461 0.00000 0.00660 0.00660 2.67324 R9 1.85441 -0.00545 0.00000 -0.00544 -0.00544 1.84897 R10 2.72395 -0.00492 0.00000 -0.01125 -0.01125 2.71270 R11 1.83591 0.00024 0.00000 -0.00018 -0.00018 1.83573 R12 2.68042 0.00148 0.00000 0.00297 0.00297 2.68339 R13 1.84756 0.00028 0.00000 -0.00009 -0.00009 1.84747 R14 2.30024 -0.00097 0.00000 0.00101 0.00101 2.30125 R15 2.29419 0.00059 0.00000 0.00275 0.00275 2.29694 R16 2.80028 -0.00639 0.00000 -0.00981 -0.00981 2.79047 R17 2.61316 -0.00883 0.00000 -0.00902 -0.00911 2.60405 R18 2.62101 0.00698 0.00000 0.00763 0.00756 2.62857 R19 2.68400 -0.00454 0.00000 -0.01013 -0.01006 2.67393 R20 2.62423 -0.00247 0.00000 -0.00493 -0.00490 2.61933 R21 1.92618 -0.00406 0.00000 -0.00652 -0.00652 1.91967 R22 2.62439 -0.00231 0.00000 -0.00467 -0.00464 2.61975 R23 2.48549 -0.00441 0.00000 -0.00442 -0.00444 2.48105 R24 2.46003 -0.00169 0.00000 -0.00162 -0.00155 2.45848 R25 2.59075 0.00053 0.00000 -0.00267 -0.00259 2.58816 R26 2.91672 -0.00061 0.00000 -0.00234 -0.00234 2.91438 R27 2.92265 -0.00717 0.00000 -0.00975 -0.00975 2.91290 R28 2.08235 -0.00105 0.00000 -0.00218 -0.00218 2.08017 R29 2.86305 0.00386 0.00000 0.01315 0.01315 2.87621 R30 2.08111 -0.00024 0.00000 0.00152 0.00152 2.08263 R31 2.93033 -0.00598 0.00000 -0.01227 -0.01227 2.91805 R32 2.08178 -0.00058 0.00000 -0.00072 -0.00072 2.08106 R33 2.06760 -0.00058 0.00000 -0.00031 -0.00031 2.06729 R34 2.06093 -0.00002 0.00000 0.00041 0.00041 2.06134 R35 2.05721 0.00061 0.00000 0.00198 0.00198 2.05919 R36 2.06106 0.00012 0.00000 0.00151 0.00151 2.06257 R37 2.86302 -0.00057 0.00000 -0.00216 -0.00216 2.86087 R38 2.07384 0.00014 0.00000 0.00013 0.00013 2.07397 R39 2.07016 -0.00023 0.00000 -0.00035 -0.00035 2.06981 R40 2.06069 0.00000 0.00000 0.00028 0.00028 2.06098 R41 2.86397 -0.00019 0.00000 -0.00095 -0.00095 2.86303 R42 2.07250 0.00003 0.00000 -0.00000 -0.00000 2.07250 R43 2.07146 -0.00006 0.00000 -0.00012 -0.00012 2.07134 R44 2.06081 -0.00007 0.00000 0.00010 0.00010 2.06091 R45 2.76145 -0.00356 0.00000 -0.00412 -0.00418 2.75727 R46 2.85983 -0.00757 0.00000 -0.01718 -0.01722 2.84262 R47 2.68558 0.00153 0.00000 0.00308 0.00304 2.68863 R48 2.63725 0.00382 0.00000 0.00463 0.00461 2.64187 R49 2.65693 -0.00031 0.00000 -0.00075 -0.00078 2.65615 R50 2.69442 -0.00164 0.00000 -0.00406 -0.00401 2.69042 R51 2.64124 0.00043 0.00000 0.00143 0.00146 2.64270 R52 2.62459 -0.00056 0.00000 -0.00007 -0.00005 2.62454 R53 2.05505 -0.00282 0.00000 -0.00410 -0.00410 2.05095 R54 2.05917 -0.00219 0.00000 -0.00472 -0.00472 2.05445 A1 1.75900 0.00053 0.00000 0.00400 0.00398 1.76298 A2 1.76696 0.00074 0.00000 0.00485 0.00483 1.77180 A3 2.04517 -0.00026 0.00000 -0.00291 -0.00291 2.04227 A4 1.76761 0.00100 0.00000 0.00569 0.00568 1.77329 A5 2.04035 -0.00098 0.00000 -0.00554 -0.00554 2.03481 A6 2.03643 -0.00060 0.00000 -0.00333 -0.00333 2.03310 A7 2.04753 0.00052 0.00000 0.01322 0.01322 2.06075 A8 1.92864 -0.00067 0.00000 0.00698 0.00698 1.93562 A9 1.92390 -0.00051 0.00000 0.00678 0.00678 1.93069 A10 1.94719 -0.00497 0.00000 -0.02001 -0.02001 1.92717 A11 1.87002 -0.00217 0.00000 -0.00951 -0.00951 1.86051 A12 1.88677 0.00011 0.00000 0.00480 0.00480 1.89156 A13 2.07239 -0.02026 0.00000 -0.03068 -0.03050 2.04189 A14 2.11518 0.01741 0.00000 0.02340 0.02358 2.13876 A15 2.09514 0.00285 0.00000 0.00772 0.00726 2.10240 A16 2.23498 0.00053 0.00000 -0.00100 -0.00102 2.23397 A17 2.01143 -0.00001 0.00000 0.00324 0.00324 2.01467 A18 2.03619 -0.00050 0.00000 -0.00205 -0.00204 2.03415 A19 2.08854 -0.00296 0.00000 -0.00371 -0.00385 2.08469 A20 2.05680 0.00091 0.00000 0.00400 0.00378 2.06058 A21 1.92155 0.00229 0.00000 0.00173 0.00175 1.92330 A22 1.95910 -0.00114 0.00000 -0.00599 -0.00603 1.95307 A23 1.89294 0.00099 0.00000 -0.00027 -0.00034 1.89260 A24 1.92716 -0.00187 0.00000 0.01054 0.01055 1.93771 A25 1.85197 0.00038 0.00000 0.00495 0.00499 1.85696 A26 1.90764 -0.00055 0.00000 -0.01069 -0.01073 1.89691 A27 1.84248 -0.00207 0.00000 0.01223 0.01219 1.85467 A28 1.91398 0.00334 0.00000 0.01227 0.01223 1.92621 A29 1.92892 -0.00200 0.00000 -0.01431 -0.01429 1.91463 A30 1.95748 0.00063 0.00000 -0.00327 -0.00337 1.95411 A31 1.92850 0.00002 0.00000 -0.01119 -0.01116 1.91734 A32 1.89254 0.00004 0.00000 0.00408 0.00407 1.89661 A33 1.97422 -0.00213 0.00000 -0.00625 -0.00635 1.96787 A34 1.91765 0.00062 0.00000 -0.00649 -0.00659 1.91107 A35 1.88643 0.00250 0.00000 0.01953 0.01956 1.90599 A36 1.93410 -0.00043 0.00000 -0.00745 -0.00753 1.92657 A37 1.86342 -0.00080 0.00000 -0.00011 -0.00010 1.86332 A38 1.88455 0.00040 0.00000 0.00221 0.00221 1.88676 A39 1.84109 -0.00126 0.00000 -0.00066 -0.00067 1.84042 A40 1.89307 0.00115 0.00000 0.00951 0.00951 1.90257 A41 1.92200 -0.00098 0.00000 -0.01038 -0.01037 1.91163 A42 1.94676 0.00017 0.00000 0.00062 0.00061 1.94737 A43 1.93405 0.00148 0.00000 0.00452 0.00451 1.93857 A44 1.92477 -0.00060 0.00000 -0.00357 -0.00356 1.92121 A45 1.97876 0.00032 0.00000 0.00210 0.00190 1.98067 A46 1.85689 -0.00237 0.00000 -0.00752 -0.00763 1.84926 A47 1.86001 0.00431 0.00000 0.02671 0.02657 1.88658 A48 1.94247 -0.00208 0.00000 -0.02185 -0.02193 1.92055 A49 1.91578 0.00006 0.00000 0.00627 0.00604 1.92182 A50 1.90664 -0.00004 0.00000 -0.00436 -0.00432 1.90232 A51 1.92697 0.00010 0.00000 0.00047 0.00047 1.92743 A52 1.93016 -0.00014 0.00000 -0.00033 -0.00033 1.92983 A53 1.97765 0.00039 0.00000 0.00190 0.00190 1.97955 A54 1.86747 -0.00001 0.00000 -0.00016 -0.00016 1.86731 A55 1.87793 -0.00033 0.00000 -0.00179 -0.00179 1.87614 A56 1.87935 -0.00003 0.00000 -0.00024 -0.00024 1.87911 A57 1.93074 0.00022 0.00000 0.00123 0.00123 1.93197 A58 1.93066 -0.00008 0.00000 0.00005 0.00005 1.93071 A59 1.97973 0.00016 0.00000 0.00061 0.00061 1.98034 A60 1.86742 -0.00001 0.00000 0.00049 0.00049 1.86791 A61 1.87371 -0.00020 0.00000 -0.00111 -0.00111 1.87260 A62 1.87690 -0.00012 0.00000 -0.00136 -0.00136 1.87555 A63 2.09162 -0.00188 0.00000 -0.00459 -0.00474 2.08688 A64 2.13886 0.00209 0.00000 0.00414 0.00399 2.14285 A65 2.05204 -0.00013 0.00000 0.00155 0.00140 2.05344 A66 2.07366 -0.00634 0.00000 -0.01062 -0.01035 2.06331 A67 2.02248 0.00224 0.00000 0.00567 0.00535 2.02783 A68 2.18680 0.00408 0.00000 0.00466 0.00463 2.19143 A69 2.15208 -0.00068 0.00000 -0.00358 -0.00355 2.14853 A70 2.17511 -0.00015 0.00000 -0.00160 -0.00157 2.17353 A71 1.95589 0.00084 0.00000 0.00537 0.00523 1.96112 A72 2.17106 -0.00083 0.00000 -0.00194 -0.00205 2.16900 A73 2.06885 0.00300 0.00000 0.00541 0.00563 2.07448 A74 2.04311 -0.00218 0.00000 -0.00346 -0.00356 2.03955 A75 2.06452 -0.00545 0.00000 -0.00475 -0.00507 2.05945 A76 2.14023 0.00723 0.00000 0.00680 0.00700 2.14722 A77 2.07821 -0.00178 0.00000 -0.00170 -0.00171 2.07650 A78 2.12896 0.00081 0.00000 0.00226 0.00212 2.13108 A79 2.07842 -0.00113 0.00000 -0.00207 -0.00190 2.07652 A80 2.07557 0.00032 0.00000 -0.00006 -0.00010 2.07547 A81 2.15117 -0.00030 0.00000 0.00015 0.00014 2.15131 A82 2.03371 0.00015 0.00000 0.00108 0.00107 2.03479 A83 2.09776 0.00015 0.00000 -0.00111 -0.00110 2.09666 A84 2.16491 0.00001 0.00000 -0.00020 -0.00021 2.16470 A85 2.05841 -0.00052 0.00000 -0.00174 -0.00176 2.05666 A86 2.05932 0.00051 0.00000 0.00221 0.00221 2.06152 A87 2.11614 0.00021 0.00000 0.00144 0.00130 2.11744 A88 2.08463 0.00023 0.00000 -0.00208 -0.00215 2.08249 A89 2.07724 -0.00037 0.00000 0.00298 0.00293 2.08016 A90 2.13644 0.00064 0.00000 0.00100 0.00091 2.13736 A91 2.03178 0.00025 0.00000 0.00314 0.00316 2.03494 A92 2.11478 -0.00089 0.00000 -0.00400 -0.00397 2.11081 D1 -3.10985 -0.00128 0.00000 -0.00268 -0.00269 -3.11254 D2 -1.29586 0.00009 0.00000 0.00549 0.00550 -1.29036 D3 0.93940 -0.00027 0.00000 0.00317 0.00317 0.94256 D4 -1.43229 -0.00035 0.00000 0.00853 0.00854 -1.42374 D5 3.03743 -0.00150 0.00000 0.00104 0.00103 3.03846 D6 0.80480 -0.00089 0.00000 0.00440 0.00441 0.80920 D7 2.76836 -0.00069 0.00000 0.00122 0.00121 2.76957 D8 -1.70770 0.00031 0.00000 0.00809 0.00810 -1.69960 D9 0.52746 -0.00056 0.00000 0.00329 0.00329 0.53075 D10 3.13741 -0.00009 0.00000 -0.00787 -0.00787 3.12954 D11 -1.05806 0.00001 0.00000 -0.00266 -0.00264 -1.06071 D12 1.04971 -0.00059 0.00000 -0.00739 -0.00741 1.04230 D13 1.96043 -0.00349 0.00000 -0.07461 -0.07462 1.88580 D14 -0.19399 -0.00195 0.00000 -0.08525 -0.08525 -0.27923 D15 -2.30345 -0.00121 0.00000 -0.06789 -0.06788 -2.37133 D16 -3.12607 -0.00094 0.00000 0.00049 0.00041 -3.12566 D17 -1.01396 0.00041 0.00000 0.01036 0.01047 -1.00350 D18 1.07154 0.00132 0.00000 0.01425 0.01422 1.08576 D19 -0.28947 -0.00037 0.00000 0.04736 0.04738 -0.24209 D20 -2.46086 0.00128 0.00000 0.06666 0.06664 -2.39422 D21 1.76985 -0.00100 0.00000 0.05633 0.05632 1.82618 D22 -1.50339 0.00263 0.00000 0.04601 0.04604 -1.45735 D23 0.63731 -0.00145 0.00000 0.01459 0.01457 0.65188 D24 2.67034 -0.00057 0.00000 0.01873 0.01858 2.68892 D25 1.67151 0.00265 0.00000 0.03069 0.03082 1.70233 D26 -2.47098 -0.00143 0.00000 -0.00073 -0.00066 -2.47163 D27 -0.43795 -0.00055 0.00000 0.00341 0.00336 -0.43459 D28 0.24692 -0.00308 0.00000 -0.08125 -0.08108 0.16584 D29 -2.87230 -0.00183 0.00000 -0.06812 -0.06799 -2.94029 D30 -2.92759 -0.00280 0.00000 -0.06579 -0.06585 -2.99343 D31 0.23638 -0.00156 0.00000 -0.05266 -0.05276 0.18362 D32 2.86718 0.00189 0.00000 0.06955 0.06976 2.93693 D33 -0.29766 0.00214 0.00000 0.08704 0.08726 -0.21040 D34 -0.24068 0.00234 0.00000 0.05475 0.05471 -0.18597 D35 2.87767 0.00259 0.00000 0.07224 0.07222 2.94989 D36 3.09470 -0.00086 0.00000 -0.00517 -0.00510 3.08960 D37 -0.08523 0.00151 0.00000 0.02657 0.02662 -0.05861 D38 -0.00852 -0.00128 0.00000 -0.01147 -0.01142 -0.01994 D39 3.09474 0.00109 0.00000 0.02026 0.02030 3.11503 D40 -3.11454 -0.00121 0.00000 -0.01478 -0.01476 -3.12930 D41 0.01208 -0.00033 0.00000 -0.00166 -0.00160 0.01048 D42 -0.01179 -0.00077 0.00000 -0.00830 -0.00828 -0.02007 D43 3.11483 0.00011 0.00000 0.00482 0.00488 3.11971 D44 -3.10612 0.00103 0.00000 0.00888 0.00899 -3.09712 D45 0.07492 -0.00131 0.00000 -0.02357 -0.02361 0.05132 D46 -3.11420 0.00131 0.00000 0.01139 0.01134 -3.10286 D47 0.00274 -0.00010 0.00000 -0.00310 -0.00312 -0.00038 D48 -0.07172 0.00127 0.00000 0.02415 0.02420 -0.04752 D49 3.09017 0.00159 0.00000 0.02364 0.02370 3.11387 D50 0.07125 -0.00147 0.00000 -0.02393 -0.02384 0.04741 D51 -3.04627 -0.00178 0.00000 -0.03090 -0.03077 -3.07704 D52 2.66801 0.00520 0.00000 0.08001 0.08000 2.74802 D53 0.58447 0.00210 0.00000 0.05931 0.05931 0.64378 D54 -1.52932 0.00161 0.00000 0.06417 0.06414 -1.46518 D55 -1.44224 0.00406 0.00000 0.08096 0.08096 -1.36128 D56 2.75740 0.00095 0.00000 0.06026 0.06027 2.81766 D57 0.64361 0.00046 0.00000 0.06512 0.06510 0.70870 D58 0.62307 0.00264 0.00000 0.07667 0.07669 0.69976 D59 -1.46048 -0.00047 0.00000 0.05597 0.05600 -1.40448 D60 2.70892 -0.00096 0.00000 0.06083 0.06083 2.76974 D61 3.13352 -0.00027 0.00000 -0.00556 -0.00561 3.12792 D62 -0.98726 -0.00137 0.00000 -0.02451 -0.02452 -1.01178 D63 1.06083 -0.00159 0.00000 -0.02593 -0.02595 1.03488 D64 0.98225 -0.00106 0.00000 -0.01126 -0.01128 0.97097 D65 -3.13853 -0.00216 0.00000 -0.03020 -0.03020 3.11446 D66 -1.09044 -0.00238 0.00000 -0.03162 -0.03163 -1.12207 D67 -1.04869 -0.00012 0.00000 -0.01703 -0.01701 -1.06570 D68 1.11371 -0.00123 0.00000 -0.03597 -0.03592 1.07779 D69 -3.12139 -0.00145 0.00000 -0.03739 -0.03735 3.12445 D70 0.95130 0.00069 0.00000 0.01901 0.01902 0.97032 D71 -1.10053 -0.00004 0.00000 0.00773 0.00773 -1.09280 D72 3.03102 -0.00045 0.00000 0.00863 0.00863 3.03965 D73 2.99244 0.00064 0.00000 0.04001 0.04002 3.03246 D74 0.94060 -0.00008 0.00000 0.02873 0.02874 0.96933 D75 -1.21103 -0.00050 0.00000 0.02962 0.02963 -1.18140 D76 -1.15638 0.00110 0.00000 0.02660 0.02658 -1.12979 D77 3.07497 0.00038 0.00000 0.01532 0.01530 3.09027 D78 0.92334 -0.00004 0.00000 0.01621 0.01619 0.93953 D79 -1.38882 -0.00752 0.00000 -0.08510 -0.08506 -1.47388 D80 2.80177 -0.00318 0.00000 -0.06104 -0.06105 2.74072 D81 0.68887 -0.00181 0.00000 -0.04549 -0.04546 0.64341 D82 2.69992 -0.00492 0.00000 -0.06696 -0.06695 2.63297 D83 0.60733 -0.00057 0.00000 -0.04290 -0.04295 0.56438 D84 -1.50557 0.00080 0.00000 -0.02734 -0.02736 -1.53293 D85 0.66482 -0.00394 0.00000 -0.06399 -0.06397 0.60085 D86 -1.42777 0.00040 0.00000 -0.03994 -0.03996 -1.46774 D87 2.74251 0.00177 0.00000 -0.02438 -0.02437 2.71814 D88 1.84088 -0.00033 0.00000 -0.00245 -0.00244 1.83844 D89 -1.26527 -0.00034 0.00000 -0.00634 -0.00635 -1.27162 D90 -2.37885 -0.00037 0.00000 -0.00257 -0.00256 -2.38141 D91 0.79819 -0.00038 0.00000 -0.00646 -0.00647 0.79172 D92 -0.26691 -0.00024 0.00000 -0.00179 -0.00178 -0.26869 D93 2.91013 -0.00025 0.00000 -0.00568 -0.00569 2.90444 D94 -2.01120 0.00006 0.00000 -0.00080 -0.00080 -2.01199 D95 1.09413 0.00028 0.00000 0.00825 0.00825 1.10237 D96 2.20591 -0.00002 0.00000 -0.00221 -0.00221 2.20370 D97 -0.97195 0.00020 0.00000 0.00684 0.00683 -0.96512 D98 0.09533 0.00007 0.00000 -0.00092 -0.00092 0.09441 D99 -3.08254 0.00030 0.00000 0.00813 0.00813 -3.07441 D100 -0.08042 0.00018 0.00000 0.01367 0.01363 -0.06679 D101 3.04116 -0.00008 0.00000 0.01427 0.01421 3.05536 D102 3.08519 0.00167 0.00000 0.02799 0.02802 3.11321 D103 -0.07642 0.00141 0.00000 0.02858 0.02860 -0.04782 D104 0.03006 -0.00059 0.00000 -0.01047 -0.01046 0.01960 D105 -3.09273 -0.00030 0.00000 -0.01095 -0.01092 -3.10365 D106 -3.09633 -0.00148 0.00000 -0.02378 -0.02382 -3.12015 D107 0.06407 -0.00119 0.00000 -0.02426 -0.02428 0.03979 D108 0.08265 -0.00086 0.00000 -0.01545 -0.01544 0.06721 D109 -3.08297 -0.00057 0.00000 -0.00852 -0.00854 -3.09152 D110 -3.03654 -0.00122 0.00000 -0.03243 -0.03234 -3.06888 D111 0.08102 -0.00093 0.00000 -0.02550 -0.02544 0.05557 D112 3.10019 0.00049 0.00000 0.00301 0.00295 3.10314 D113 -0.15158 0.00123 0.00000 0.02809 0.02801 -0.12357 D114 -0.06482 0.00069 0.00000 0.02060 0.02057 -0.04425 D115 2.96659 0.00143 0.00000 0.04567 0.04564 3.01223 D116 3.07962 0.00079 0.00000 0.01968 0.01963 3.09925 D117 -0.04176 0.00049 0.00000 0.01216 0.01211 -0.02965 D118 -0.03864 0.00048 0.00000 0.01290 0.01290 -0.02575 D119 3.12316 0.00019 0.00000 0.00537 0.00538 3.12853 D120 0.03906 -0.00011 0.00000 -0.00515 -0.00516 0.03391 D121 -3.06624 -0.00032 0.00000 -0.01413 -0.01415 -3.08039 D122 -3.13922 -0.00010 0.00000 -0.00108 -0.00107 -3.14029 D123 0.03866 -0.00031 0.00000 -0.01005 -0.01006 0.02860 D124 3.11177 -0.00002 0.00000 0.00115 0.00115 3.11292 D125 0.07990 -0.00080 0.00000 -0.02351 -0.02357 0.05633 D126 0.00446 -0.00002 0.00000 -0.00264 -0.00265 0.00181 D127 -3.02741 -0.00080 0.00000 -0.02730 -0.02737 -3.05477 D128 -3.12866 -0.00015 0.00000 -0.00371 -0.00370 -3.13236 D129 -0.00822 0.00017 0.00000 0.00424 0.00422 -0.00400 D130 -0.02110 0.00005 0.00000 0.00473 0.00475 -0.01635 D131 3.09934 0.00038 0.00000 0.01269 0.01267 3.11201 Item Value Threshold Converged? Maximum Force 0.020262 0.002500 NO RMS Force 0.003014 0.001667 NO Maximum Displacement 0.532190 0.010000 NO RMS Displacement 0.124114 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.679662 -0.268493 -0.272389 2 8 0 5.146293 -0.741187 -0.483819 3 8 0 7.415968 -1.051743 -1.488285 4 8 0 6.632400 1.247635 -0.842646 5 8 0 1.797364 0.850755 1.399751 6 8 0 2.906894 -2.248024 -0.058108 7 8 0 0.132566 -1.996708 -0.288565 8 8 0 7.257629 -0.447901 1.076163 9 8 0 -0.105263 4.250040 0.190583 10 8 0 -4.572861 4.034298 -0.721344 11 7 0 -2.086437 0.117167 0.533999 12 7 0 -2.339384 4.105210 -0.225961 13 7 0 -1.050951 2.175277 0.374198 14 7 0 -4.503077 1.235011 -0.349943 15 6 0 1.652468 -0.469349 0.912437 16 6 0 2.814416 -0.815614 -0.040681 17 6 0 0.290050 -0.681616 0.223387 18 6 0 4.130248 -0.205503 0.420738 19 6 0 -0.862366 -0.368216 1.202247 20 6 0 -3.977782 -4.414802 0.119633 21 6 0 -6.693824 -3.110133 -0.618081 22 6 0 -1.090331 3.537549 0.120165 23 6 0 -2.142489 1.460072 0.230089 24 6 0 -3.549951 3.455875 -0.410710 25 6 0 -3.443823 1.972308 -0.185922 26 6 0 -3.156936 -0.718893 0.234238 27 6 0 -4.380272 -0.117586 -0.173346 28 6 0 -4.191591 -2.917983 0.043973 29 6 0 -5.434946 -2.323934 -0.313960 30 6 0 -3.079530 -2.112727 0.309609 31 6 0 -5.492301 -0.940491 -0.422064 32 1 0 7.372483 1.771258 -0.486595 33 1 0 7.599510 -1.976680 -1.245090 34 1 0 1.129657 1.439651 0.993921 35 1 0 3.647307 -2.471181 -0.646035 36 1 0 1.007643 -2.432602 -0.293012 37 1 0 -2.334292 5.109093 -0.381305 38 1 0 1.729964 -1.164655 1.762293 39 1 0 2.590168 -0.445446 -1.054225 40 1 0 0.238738 0.039180 -0.607616 41 1 0 4.373584 -0.501627 1.445361 42 1 0 4.107678 0.882131 0.340630 43 1 0 -0.563318 0.422036 1.890334 44 1 0 -1.120379 -1.260085 1.776084 45 1 0 -3.394700 -4.762634 -0.742646 46 1 0 -3.408534 -4.677342 1.017801 47 1 0 -4.907252 -4.985055 0.138445 48 1 0 -6.991910 -2.974767 -1.664797 49 1 0 -7.527378 -2.758812 0.000960 50 1 0 -6.588320 -4.182055 -0.447095 51 1 0 -2.119892 -2.582097 0.501176 52 1 0 -6.410900 -0.440638 -0.719152 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2101852 0.0585727 0.0474183 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3301.7212575371 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.92971294 A.U. after 13 cycles Convg = 0.6431D-08 -V/T = 2.0082 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008128563 RMS 0.001333402 Step number 11 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.19D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00238 0.00311 0.00516 0.00762 0.00817 Eigenvalues --- 0.00929 0.00976 0.01317 0.01366 0.01439 Eigenvalues --- 0.01472 0.01719 0.01798 0.01813 0.01908 Eigenvalues --- 0.01915 0.01933 0.01971 0.02039 0.02057 Eigenvalues --- 0.02228 0.02496 0.02502 0.02507 0.02610 Eigenvalues --- 0.02751 0.02810 0.02833 0.02902 0.03030 Eigenvalues --- 0.04248 0.04376 0.04488 0.04773 0.05059 Eigenvalues --- 0.05151 0.05298 0.05347 0.05409 0.05496 Eigenvalues --- 0.05597 0.05670 0.05882 0.07016 0.07030 Eigenvalues --- 0.07046 0.07155 0.07393 0.07408 0.07619 Eigenvalues --- 0.09789 0.11484 0.13194 0.13632 0.14069 Eigenvalues --- 0.14178 0.15284 0.15914 0.15996 0.15997 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16006 0.16032 0.16064 0.16190 Eigenvalues --- 0.16428 0.16849 0.17687 0.17973 0.19954 Eigenvalues --- 0.20241 0.21576 0.21657 0.22093 0.22503 Eigenvalues --- 0.23102 0.23427 0.23991 0.24328 0.24742 Eigenvalues --- 0.24888 0.24943 0.24973 0.24986 0.24997 Eigenvalues --- 0.25000 0.25021 0.25138 0.26282 0.26463 Eigenvalues --- 0.27230 0.27325 0.28323 0.30139 0.33423 Eigenvalues --- 0.33793 0.34184 0.34247 0.34297 0.34339 Eigenvalues --- 0.34390 0.34417 0.34518 0.34559 0.34586 Eigenvalues --- 0.34637 0.34737 0.35286 0.35387 0.37631 Eigenvalues --- 0.38863 0.39818 0.40613 0.40992 0.41133 Eigenvalues --- 0.41483 0.42238 0.42661 0.43256 0.43599 Eigenvalues --- 0.43736 0.44206 0.45199 0.47875 0.50171 Eigenvalues --- 0.51336 0.51603 0.51774 0.54031 0.54820 Eigenvalues --- 0.57396 0.59507 0.61235 0.62519 0.64553 Eigenvalues --- 0.66485 0.67288 0.73108 0.77187 0.82400 Eigenvalues --- 0.94663 0.95904 0.96608 0.99936 1.02853 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.546 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80151 -0.29521 0.49370 Cosine: 0.868 > 0.840 Length: 0.634 GDIIS step was calculated using 3 of the last 11 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.13553165 RMS(Int)= 0.00421274 Iteration 2 RMS(Cart)= 0.00955170 RMS(Int)= 0.00005711 Iteration 3 RMS(Cart)= 0.00003801 RMS(Int)= 0.00005531 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005531 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05842 -0.00600 0.00100 -0.00906 -0.00806 3.05036 R2 3.06697 -0.00654 0.00027 -0.00847 -0.00820 3.05877 R3 3.06233 -0.00660 0.00086 -0.00928 -0.00842 3.05391 R4 2.79323 -0.00093 0.00025 -0.00060 -0.00035 2.79288 R5 2.76283 -0.00270 0.00082 -0.00750 -0.00668 2.75615 R6 1.84027 -0.00199 0.00223 -0.00534 -0.00311 1.83715 R7 1.84059 -0.00205 0.00242 -0.00571 -0.00329 1.83730 R8 2.67324 0.00256 0.00239 -0.00117 0.00122 2.67446 R9 1.84897 -0.00015 -0.00438 0.00673 0.00235 1.85132 R10 2.71270 -0.00110 -0.00102 -0.00250 -0.00352 2.70918 R11 1.83573 0.00038 -0.00009 0.00021 0.00012 1.83585 R12 2.68339 0.00049 -0.00236 0.00380 0.00144 2.68482 R13 1.84747 -0.00000 -0.00201 0.00236 0.00035 1.84782 R14 2.30125 -0.00018 -0.00053 0.00099 0.00046 2.30171 R15 2.29694 -0.00019 -0.00088 0.00163 0.00076 2.29769 R16 2.79047 -0.00427 0.00027 -0.00476 -0.00449 2.78598 R17 2.60405 -0.00231 0.00307 -0.00507 -0.00201 2.60204 R18 2.62857 0.00020 0.00202 -0.00327 -0.00123 2.62734 R19 2.67393 -0.00152 0.00364 -0.00817 -0.00451 2.66942 R20 2.61933 -0.00028 0.00202 -0.00361 -0.00158 2.61774 R21 1.91967 -0.00119 0.00237 -0.00456 -0.00220 1.91747 R22 2.61975 -0.00105 0.00210 -0.00373 -0.00161 2.61815 R23 2.48105 0.00153 -0.00098 0.00313 0.00215 2.48319 R24 2.45848 -0.00028 -0.00086 0.00099 0.00011 2.45860 R25 2.58816 0.00066 0.00215 -0.00360 -0.00145 2.58671 R26 2.91438 -0.00047 -0.00028 -0.00126 -0.00154 2.91284 R27 2.91290 -0.00290 0.00099 -0.00226 -0.00127 2.91162 R28 2.08017 0.00000 -0.00085 0.00108 0.00023 2.08040 R29 2.87621 -0.00064 -0.00206 0.00394 0.00188 2.87809 R30 2.08263 -0.00053 -0.00165 0.00240 0.00076 2.08339 R31 2.91805 -0.00396 -0.00592 -0.00123 -0.00715 2.91090 R32 2.08106 -0.00036 -0.00281 0.00328 0.00047 2.08153 R33 2.06729 -0.00015 -0.00026 0.00035 0.00009 2.06738 R34 2.06134 -0.00019 0.00064 -0.00091 -0.00028 2.06106 R35 2.05919 0.00011 0.00074 0.00003 0.00077 2.05996 R36 2.06257 -0.00097 -0.00233 0.00182 -0.00051 2.06206 R37 2.86087 -0.00008 0.00157 -0.00239 -0.00081 2.86005 R38 2.07397 0.00010 0.00005 0.00011 0.00016 2.07413 R39 2.06981 -0.00009 0.00058 -0.00088 -0.00030 2.06951 R40 2.06098 -0.00015 -0.00032 0.00031 -0.00002 2.06096 R41 2.86303 0.00011 0.00131 -0.00143 -0.00012 2.86291 R42 2.07250 0.00002 0.00012 -0.00009 0.00002 2.07252 R43 2.07134 -0.00004 0.00022 -0.00031 -0.00009 2.07126 R44 2.06091 -0.00009 0.00000 -0.00008 -0.00008 2.06083 R45 2.75727 -0.00156 0.00149 -0.00219 -0.00074 2.75653 R46 2.84262 -0.00283 0.00292 -0.00947 -0.00657 2.83605 R47 2.68863 0.00001 0.00102 -0.00211 -0.00107 2.68756 R48 2.64187 0.00100 0.00163 -0.00132 0.00030 2.64217 R49 2.65615 0.00005 0.00022 -0.00028 -0.00006 2.65610 R50 2.69042 0.00016 -0.00049 0.00047 -0.00002 2.69040 R51 2.64270 -0.00083 -0.00190 0.00121 -0.00069 2.64201 R52 2.62454 -0.00031 -0.00227 0.00255 0.00028 2.62481 R53 2.05095 -0.00099 0.00064 -0.00136 -0.00072 2.05023 R54 2.05445 -0.00055 0.00218 -0.00367 -0.00149 2.05297 A1 1.76298 0.00034 -0.00249 0.00401 0.00154 1.76453 A2 1.77180 0.00016 -0.00264 0.00421 0.00158 1.77338 A3 2.04227 -0.00007 0.00205 -0.00271 -0.00066 2.04161 A4 1.77329 0.00040 -0.00266 0.00477 0.00214 1.77543 A5 2.03481 -0.00040 0.00291 -0.00538 -0.00247 2.03234 A6 2.03310 -0.00026 0.00134 -0.00250 -0.00116 2.03194 A7 2.06075 0.00023 -0.00048 0.00545 0.00497 2.06572 A8 1.93562 -0.00060 -0.00157 0.00240 0.00084 1.93646 A9 1.93069 -0.00042 -0.00420 0.00594 0.00173 1.93242 A10 1.92717 -0.00070 -0.00195 -0.00024 -0.00219 1.92498 A11 1.86051 0.00070 0.00257 -0.00148 0.00109 1.86160 A12 1.89156 -0.00054 -0.00027 0.00189 0.00162 1.89319 A13 2.04189 -0.00813 -0.01346 0.01413 0.00067 2.04255 A14 2.13876 0.00602 0.01047 -0.01404 -0.00358 2.13518 A15 2.10240 0.00211 0.00272 0.00032 0.00305 2.10545 A16 2.23397 0.00057 0.00302 -0.00337 -0.00036 2.23361 A17 2.01467 -0.00027 -0.00155 0.00255 0.00100 2.01567 A18 2.03415 -0.00030 -0.00143 0.00084 -0.00059 2.03356 A19 2.08469 -0.00082 -0.00220 0.00313 0.00091 2.08559 A20 2.06058 0.00042 -0.00211 0.00371 0.00158 2.06215 A21 1.92330 0.00276 0.02119 -0.02184 -0.00072 1.92258 A22 1.95307 -0.00173 -0.00651 0.00280 -0.00360 1.94947 A23 1.89260 -0.00006 -0.01616 0.00978 -0.00659 1.88601 A24 1.93771 -0.00146 0.00006 0.00985 0.00998 1.94769 A25 1.85696 -0.00021 -0.00747 0.01053 0.00290 1.85986 A26 1.89691 0.00078 0.00832 -0.01050 -0.00217 1.89474 A27 1.85467 -0.00175 -0.01095 0.02050 0.00951 1.86419 A28 1.92621 0.00052 0.00121 -0.00286 -0.00163 1.92458 A29 1.91463 0.00003 -0.00141 0.00347 0.00198 1.91661 A30 1.95411 0.00169 0.00298 -0.00606 -0.00299 1.95112 A31 1.91734 0.00014 0.00754 -0.01257 -0.00502 1.91232 A32 1.89661 -0.00065 0.00035 -0.00212 -0.00167 1.89493 A33 1.96787 0.00192 0.01036 0.00094 0.01125 1.97912 A34 1.91107 0.00054 0.01516 -0.02303 -0.00788 1.90319 A35 1.90599 -0.00015 -0.00918 0.01456 0.00519 1.91118 A36 1.92657 -0.00283 -0.01204 0.00574 -0.00599 1.92057 A37 1.86332 -0.00027 -0.00029 0.00099 0.00075 1.86407 A38 1.88676 0.00076 -0.00542 0.00184 -0.00357 1.88319 A39 1.84042 -0.00075 -0.00202 0.00112 -0.00089 1.83953 A40 1.90257 0.00023 0.00026 0.00276 0.00303 1.90560 A41 1.91163 0.00066 0.00141 -0.00087 0.00053 1.91216 A42 1.94737 -0.00000 -0.00037 0.00007 -0.00030 1.94708 A43 1.93857 -0.00010 0.00208 -0.00344 -0.00137 1.93720 A44 1.92121 -0.00004 -0.00134 0.00047 -0.00087 1.92034 A45 1.98067 -0.00297 -0.00418 -0.00029 -0.00447 1.97620 A46 1.84926 -0.00059 -0.00406 0.00796 0.00397 1.85323 A47 1.88658 0.00342 0.01060 -0.00518 0.00536 1.89195 A48 1.92055 0.00037 -0.01112 0.01015 -0.00093 1.91962 A49 1.92182 0.00018 0.00488 -0.00812 -0.00332 1.91850 A50 1.90232 -0.00034 0.00420 -0.00435 -0.00019 1.90213 A51 1.92743 0.00004 0.00125 -0.00137 -0.00011 1.92732 A52 1.92983 0.00002 0.00004 0.00015 0.00018 1.93002 A53 1.97955 0.00006 -0.00113 0.00160 0.00047 1.98002 A54 1.86731 -0.00002 -0.00036 0.00013 -0.00023 1.86708 A55 1.87614 -0.00011 0.00027 -0.00095 -0.00068 1.87546 A56 1.87911 0.00000 -0.00007 0.00038 0.00031 1.87942 A57 1.93197 0.00003 -0.00048 0.00088 0.00040 1.93237 A58 1.93071 -0.00010 0.00060 -0.00086 -0.00026 1.93045 A59 1.98034 0.00015 -0.00044 0.00088 0.00044 1.98078 A60 1.86791 0.00000 -0.00082 0.00092 0.00010 1.86800 A61 1.87260 -0.00009 0.00046 -0.00089 -0.00043 1.87218 A62 1.87555 -0.00001 0.00068 -0.00096 -0.00028 1.87526 A63 2.08688 0.00020 -0.00185 0.00271 0.00082 2.08770 A64 2.14285 0.00021 0.00264 -0.00315 -0.00055 2.14230 A65 2.05344 -0.00040 -0.00063 0.00038 -0.00028 2.05316 A66 2.06331 -0.00117 -0.00450 0.00724 0.00283 2.06614 A67 2.02783 0.00040 0.00096 -0.00142 -0.00044 2.02739 A68 2.19143 0.00076 0.00368 -0.00601 -0.00231 2.18912 A69 2.14853 -0.00055 0.00174 -0.00379 -0.00203 2.14650 A70 2.17353 0.00011 0.00139 -0.00163 -0.00022 2.17331 A71 1.96112 0.00044 -0.00313 0.00542 0.00225 1.96338 A72 2.16900 -0.00092 0.00164 -0.00256 -0.00091 2.16810 A73 2.07448 0.00143 -0.00167 0.00232 0.00073 2.07520 A74 2.03955 -0.00052 0.00010 0.00012 0.00020 2.03974 A75 2.05945 -0.00244 -0.00201 0.00126 -0.00072 2.05873 A76 2.14722 0.00254 0.00830 -0.01089 -0.00263 2.14460 A77 2.07650 -0.00010 -0.00625 0.00964 0.00336 2.07986 A78 2.13108 0.00058 0.00453 -0.00493 -0.00038 2.13070 A79 2.07652 -0.00034 -0.00683 0.00930 0.00246 2.07897 A80 2.07547 -0.00024 0.00236 -0.00444 -0.00209 2.07338 A81 2.15131 0.00014 -0.00047 0.00111 0.00064 2.15195 A82 2.03479 -0.00007 -0.00027 0.00077 0.00049 2.03528 A83 2.09666 -0.00008 0.00086 -0.00198 -0.00111 2.09555 A84 2.16470 0.00017 0.00137 -0.00184 -0.00047 2.16422 A85 2.05666 -0.00030 0.00175 -0.00316 -0.00142 2.05524 A86 2.06152 0.00013 -0.00307 0.00498 0.00191 2.06343 A87 2.11744 0.00009 0.00428 -0.00567 -0.00139 2.11606 A88 2.08249 0.00066 0.00747 -0.00860 -0.00114 2.08135 A89 2.08016 -0.00073 -0.01068 0.01381 0.00314 2.08331 A90 2.13736 0.00020 0.00245 -0.00284 -0.00039 2.13697 A91 2.03494 0.00005 -0.00241 0.00425 0.00184 2.03678 A92 2.11081 -0.00025 -0.00000 -0.00143 -0.00144 2.10938 D1 -3.11254 -0.00073 0.01310 -0.02055 -0.00744 -3.11998 D2 -1.29036 -0.00018 0.00905 -0.01342 -0.00438 -1.29474 D3 0.94256 -0.00044 0.01000 -0.01506 -0.00505 0.93751 D4 -1.42374 -0.00080 0.01832 -0.02826 -0.00995 -1.43369 D5 3.03846 -0.00116 0.02236 -0.03494 -0.01257 3.02589 D6 0.80920 -0.00089 0.02086 -0.03202 -0.01116 0.79804 D7 2.76957 -0.00058 0.01237 -0.01779 -0.00540 2.76416 D8 -1.69960 -0.00008 0.00843 -0.01121 -0.00280 -1.70240 D9 0.53075 -0.00044 0.01095 -0.01600 -0.00505 0.52571 D10 3.12954 -0.00009 0.00401 -0.01026 -0.00625 3.12330 D11 -1.06071 -0.00040 0.00260 -0.00812 -0.00552 -1.06623 D12 1.04230 0.00010 0.00197 -0.00637 -0.00440 1.03789 D13 1.88580 -0.00154 -0.06291 0.05800 -0.00504 1.88076 D14 -0.27923 -0.00044 -0.07407 0.05928 -0.01484 -0.29408 D15 -2.37133 -0.00030 -0.07009 0.06419 -0.00572 -2.37705 D16 -3.12566 -0.00061 0.00633 0.00391 0.01026 -3.11540 D17 -1.00350 0.00066 0.00406 0.00755 0.01157 -0.99193 D18 1.08576 0.00020 0.00438 0.00534 0.00973 1.09550 D19 -0.24209 -0.00191 0.10749 -0.16291 -0.05577 -0.29786 D20 -2.39422 0.00000 0.10368 -0.15405 -0.05005 -2.44427 D21 1.82618 -0.00115 0.10719 -0.15138 -0.04415 1.78202 D22 -1.45735 0.00077 0.03248 -0.03038 0.00210 -1.45525 D23 0.65188 -0.00093 0.01360 -0.01258 0.00098 0.65286 D24 2.68892 0.00003 0.02156 -0.01608 0.00544 2.69436 D25 1.70233 0.00052 0.04099 -0.05667 -0.01562 1.68670 D26 -2.47163 -0.00118 0.02211 -0.03886 -0.01674 -2.48838 D27 -0.43459 -0.00021 0.03006 -0.04236 -0.01229 -0.44688 D28 0.16584 -0.00099 -0.01479 -0.01426 -0.02891 0.13693 D29 -2.94029 -0.00093 -0.02257 -0.00882 -0.03129 -2.97158 D30 -2.99343 -0.00070 -0.02290 0.01128 -0.01158 -3.00501 D31 0.18362 -0.00064 -0.03068 0.01673 -0.01395 0.16967 D32 2.93693 0.00100 0.02566 0.00386 0.02970 2.96663 D33 -0.21040 0.00090 0.02948 0.00524 0.03486 -0.17553 D34 -0.18597 0.00085 0.03480 -0.02344 0.01137 -0.17459 D35 2.94989 0.00075 0.03862 -0.02206 0.01654 2.96643 D36 3.08960 0.00005 -0.00004 0.00588 0.00586 3.09546 D37 -0.05861 0.00045 0.00892 -0.00372 0.00522 -0.05339 D38 -0.01994 -0.00013 -0.00118 0.00470 0.00352 -0.01642 D39 3.11503 0.00027 0.00777 -0.00490 0.00288 3.11792 D40 -3.12930 -0.00018 0.00116 -0.00106 0.00010 -3.12920 D41 0.01048 -0.00010 0.00148 -0.00181 -0.00031 0.01016 D42 -0.02007 -0.00000 0.00232 0.00016 0.00248 -0.01759 D43 3.11971 0.00008 0.00264 -0.00059 0.00207 3.12178 D44 -3.09712 0.00001 -0.00314 -0.00222 -0.00533 -3.10246 D45 0.05132 -0.00040 -0.01235 0.00768 -0.00468 0.04664 D46 -3.10286 0.00006 -0.00283 -0.00030 -0.00315 -3.10601 D47 -0.00038 -0.00002 0.00573 -0.00617 -0.00048 -0.00086 D48 -0.04752 0.00037 0.01547 -0.01249 0.00300 -0.04452 D49 3.11387 0.00043 0.00744 -0.00556 0.00193 3.11580 D50 0.04741 -0.00044 -0.01150 0.00544 -0.00603 0.04138 D51 -3.07704 -0.00047 -0.01654 0.01101 -0.00548 -3.08251 D52 2.74802 0.00229 0.00864 0.11512 0.12379 2.87181 D53 0.64378 0.00180 0.01240 0.10898 0.12142 0.76519 D54 -1.46518 0.00139 0.00449 0.12428 0.12889 -1.33629 D55 -1.36128 0.00102 0.01585 0.10999 0.12576 -1.23552 D56 2.81766 0.00052 0.01961 0.10386 0.12339 2.94106 D57 0.70870 0.00012 0.01170 0.11916 0.13087 0.83957 D58 0.69976 0.00104 0.02144 0.10895 0.13034 0.83010 D59 -1.40448 0.00055 0.02520 0.10281 0.12797 -1.27651 D60 2.76974 0.00015 0.01729 0.11811 0.13544 2.90518 D61 3.12792 0.00025 -0.02474 0.05132 0.02656 -3.12871 D62 -1.01178 0.00022 -0.00649 0.02634 0.01987 -0.99191 D63 1.03488 -0.00053 -0.01923 0.03215 0.01289 1.04777 D64 0.97097 -0.00101 -0.04764 0.07043 0.02275 0.99372 D65 3.11446 -0.00104 -0.02939 0.04545 0.01606 3.13053 D66 -1.12207 -0.00179 -0.04213 0.05126 0.00909 -1.11298 D67 -1.06570 -0.00039 -0.04354 0.05831 0.01479 -1.05091 D68 1.07779 -0.00042 -0.02530 0.03334 0.00810 1.08589 D69 3.12445 -0.00117 -0.03804 0.03914 0.00112 3.12557 D70 0.97032 0.00010 -0.00376 0.05873 0.05495 1.02527 D71 -1.09280 0.00027 -0.00269 0.05471 0.05201 -1.04079 D72 3.03965 0.00039 -0.00218 0.05654 0.05435 3.09399 D73 3.03246 -0.00068 -0.01478 0.07866 0.06388 3.09634 D74 0.96933 -0.00050 -0.01370 0.07464 0.06094 1.03028 D75 -1.18140 -0.00038 -0.01320 0.07647 0.06328 -1.11813 D76 -1.12979 0.00015 -0.00298 0.05753 0.05456 -1.07523 D77 3.09027 0.00033 -0.00191 0.05352 0.05162 -3.14130 D78 0.93953 0.00045 -0.00140 0.05535 0.05395 0.99349 D79 -1.47388 -0.00325 -0.06213 -0.11884 -0.18098 -1.65486 D80 2.74072 -0.00083 -0.04673 -0.13578 -0.18247 2.55825 D81 0.64341 -0.00075 -0.04790 -0.13167 -0.17956 0.46385 D82 2.63297 -0.00411 -0.07766 -0.10792 -0.18567 2.44729 D83 0.56438 -0.00169 -0.06225 -0.12486 -0.18717 0.37721 D84 -1.53293 -0.00162 -0.06342 -0.12076 -0.18425 -1.71718 D85 0.60085 -0.00267 -0.06797 -0.11333 -0.18126 0.41959 D86 -1.46774 -0.00025 -0.05257 -0.13027 -0.18275 -1.65049 D87 2.71814 -0.00017 -0.05374 -0.12617 -0.17984 2.53830 D88 1.83844 -0.00038 0.02816 -0.05460 -0.02643 1.81201 D89 -1.27162 -0.00037 0.02322 -0.05069 -0.02748 -1.29910 D90 -2.38141 -0.00037 0.02853 -0.05521 -0.02666 -2.40807 D91 0.79172 -0.00036 0.02359 -0.05129 -0.02771 0.76400 D92 -0.26869 -0.00031 0.02769 -0.05349 -0.02579 -0.29448 D93 2.90444 -0.00030 0.02275 -0.04958 -0.02684 2.87759 D94 -2.01199 0.00013 -0.00972 0.01997 0.01025 -2.00175 D95 1.10237 0.00012 -0.00775 0.01897 0.01122 1.11359 D96 2.20370 0.00017 -0.00877 0.01881 0.01004 2.21374 D97 -0.96512 0.00016 -0.00680 0.01781 0.01102 -0.95410 D98 0.09441 0.00015 -0.00977 0.02007 0.01029 0.10470 D99 -3.07441 0.00014 -0.00780 0.01907 0.01126 -3.06314 D100 -0.06679 0.00030 0.00545 0.00159 0.00705 -0.05974 D101 3.05536 0.00027 0.01335 -0.00519 0.00811 3.06347 D102 3.11321 0.00042 -0.00290 0.00718 0.00436 3.11757 D103 -0.04782 0.00038 0.00500 0.00039 0.00542 -0.04240 D104 0.01960 -0.00027 -0.00036 -0.00366 -0.00402 0.01558 D105 -3.10365 -0.00022 -0.00780 0.00279 -0.00501 -3.10866 D106 -3.12015 -0.00035 -0.00069 -0.00289 -0.00360 -3.12375 D107 0.03979 -0.00030 -0.00813 0.00356 -0.00459 0.03520 D108 0.06721 -0.00033 -0.01329 0.01213 -0.00115 0.06607 D109 -3.09152 -0.00030 -0.00829 0.00669 -0.00166 -3.09317 D110 -3.06888 -0.00025 -0.01703 0.01088 -0.00609 -3.07498 D111 0.05557 -0.00021 -0.01203 0.00544 -0.00660 0.04897 D112 3.10314 0.00026 0.00515 -0.00422 0.00095 3.10409 D113 -0.12357 0.00048 0.01991 -0.00973 0.01005 -0.11352 D114 -0.04425 0.00015 0.00901 -0.00285 0.00616 -0.03808 D115 3.01223 0.00037 0.02377 -0.00837 0.01527 3.02750 D116 3.09925 0.00016 0.01028 -0.00743 0.00282 3.10207 D117 -0.02965 0.00012 0.00727 -0.00564 0.00160 -0.02805 D118 -0.02575 0.00012 0.00538 -0.00203 0.00334 -0.02241 D119 3.12853 0.00008 0.00237 -0.00024 0.00212 3.13065 D120 0.03391 -0.00008 -0.01039 0.00903 -0.00138 0.03253 D121 -3.08039 -0.00006 -0.01243 0.01016 -0.00231 -3.08270 D122 -3.14029 -0.00008 -0.00529 0.00504 -0.00027 -3.14055 D123 0.02860 -0.00007 -0.00733 0.00616 -0.00119 0.02741 D124 3.11292 -0.00002 0.00558 -0.00686 -0.00125 3.11167 D125 0.05633 -0.00030 -0.00975 -0.00028 -0.01016 0.04617 D126 0.00181 -0.00002 0.00081 -0.00314 -0.00229 -0.00048 D127 -3.05477 -0.00030 -0.01451 0.00344 -0.01120 -3.06598 D128 -3.13236 0.00002 0.00226 -0.00251 -0.00026 -3.13262 D129 -0.00400 0.00006 0.00539 -0.00434 0.00103 -0.00296 D130 -0.01635 0.00001 0.00417 -0.00356 0.00062 -0.01573 D131 3.11201 0.00006 0.00731 -0.00538 0.00191 3.11393 Item Value Threshold Converged? Maximum Force 0.008129 0.002500 NO RMS Force 0.001333 0.001667 YES Maximum Displacement 0.590485 0.010000 NO RMS Displacement 0.137990 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.613442 -0.307925 -0.310986 2 8 0 5.082652 -0.782236 -0.504094 3 8 0 7.331028 -1.057610 -1.553167 4 8 0 6.550363 1.217703 -0.840266 5 8 0 1.670623 0.872597 1.232614 6 8 0 2.838436 -2.317246 -0.030710 7 8 0 0.110672 -2.240886 -0.047366 8 8 0 7.217105 -0.517248 1.021701 9 8 0 0.173223 4.094411 0.337048 10 8 0 -4.249063 4.158857 -0.780781 11 7 0 -2.079025 0.093702 0.572196 12 7 0 -2.041885 4.088275 -0.185265 13 7 0 -0.907861 2.083749 0.467815 14 7 0 -4.379339 1.365561 -0.401083 15 6 0 1.595851 -0.501091 0.900400 16 6 0 2.760071 -0.885758 -0.033713 17 6 0 0.231016 -0.864774 0.284837 18 6 0 4.079930 -0.284090 0.430571 19 6 0 -0.903906 -0.480252 1.252758 20 6 0 -4.251232 -4.303963 0.118774 21 6 0 -6.842243 -2.826898 -0.734248 22 6 0 -0.850251 3.445086 0.216915 23 6 0 -2.035678 1.437512 0.275113 24 6 0 -3.280787 3.516137 -0.423380 25 6 0 -3.281970 2.033027 -0.193820 26 6 0 -3.191186 -0.670397 0.237141 27 6 0 -4.355017 0.009428 -0.216696 28 6 0 -4.360619 -2.797421 0.024067 29 6 0 -5.546169 -2.124077 -0.385803 30 6 0 -3.208732 -2.065529 0.327637 31 6 0 -5.508493 -0.740625 -0.503872 32 1 0 7.290584 1.736765 -0.482586 33 1 0 7.531907 -1.982690 -1.331790 34 1 0 0.963935 1.372158 0.773491 35 1 0 3.587801 -2.556383 -0.600848 36 1 0 1.006055 -2.633085 -0.072068 37 1 0 -1.967630 5.088411 -0.339509 38 1 0 1.729690 -1.083595 1.824929 39 1 0 2.549431 -0.525164 -1.054041 40 1 0 0.120036 -0.255509 -0.626084 41 1 0 4.337284 -0.611634 1.442173 42 1 0 4.049509 0.805285 0.387092 43 1 0 -0.555865 0.280571 1.951540 44 1 0 -1.226235 -1.357997 1.815226 45 1 0 -3.683342 -4.701075 -0.732395 46 1 0 -3.711849 -4.594499 1.026510 47 1 0 -5.217633 -4.809277 0.131616 48 1 0 -7.084851 -2.689887 -1.794998 49 1 0 -7.675168 -2.408220 -0.157797 50 1 0 -6.819540 -3.900375 -0.543398 51 1 0 -2.291990 -2.592649 0.570139 52 1 0 -6.380798 -0.185925 -0.837965 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2134540 0.0594530 0.0482169 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3315.8587120278 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93215005 A.U. after 13 cycles Convg = 0.4752D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003897487 RMS 0.000845965 Step number 12 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.87D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00252 0.00396 0.00471 0.00798 0.00883 Eigenvalues --- 0.00932 0.01043 0.01317 0.01342 0.01439 Eigenvalues --- 0.01471 0.01734 0.01803 0.01888 0.01908 Eigenvalues --- 0.01913 0.01932 0.01965 0.02036 0.02070 Eigenvalues --- 0.02249 0.02501 0.02506 0.02531 0.02614 Eigenvalues --- 0.02759 0.02810 0.02871 0.02987 0.03029 Eigenvalues --- 0.04218 0.04398 0.04524 0.04776 0.05126 Eigenvalues --- 0.05181 0.05367 0.05372 0.05456 0.05500 Eigenvalues --- 0.05607 0.05772 0.05885 0.07013 0.07027 Eigenvalues --- 0.07080 0.07208 0.07392 0.07407 0.07692 Eigenvalues --- 0.09756 0.11476 0.13263 0.13630 0.14076 Eigenvalues --- 0.14199 0.15315 0.15925 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16011 0.16035 0.16071 0.16373 Eigenvalues --- 0.16798 0.16982 0.17690 0.18102 0.20001 Eigenvalues --- 0.20257 0.21586 0.21670 0.22099 0.22623 Eigenvalues --- 0.23173 0.23433 0.24016 0.24421 0.24778 Eigenvalues --- 0.24913 0.24951 0.24984 0.24991 0.24998 Eigenvalues --- 0.25012 0.25023 0.25298 0.26329 0.26816 Eigenvalues --- 0.27241 0.27336 0.28323 0.32931 0.33460 Eigenvalues --- 0.33822 0.34194 0.34258 0.34298 0.34356 Eigenvalues --- 0.34404 0.34454 0.34519 0.34560 0.34586 Eigenvalues --- 0.34638 0.34853 0.35286 0.35387 0.37632 Eigenvalues --- 0.39791 0.39959 0.40919 0.41086 0.41281 Eigenvalues --- 0.41523 0.42648 0.42956 0.43351 0.43735 Eigenvalues --- 0.44062 0.44220 0.45326 0.47974 0.50432 Eigenvalues --- 0.51347 0.51618 0.51997 0.54079 0.55230 Eigenvalues --- 0.57431 0.59597 0.61232 0.62505 0.64629 Eigenvalues --- 0.66484 0.67290 0.72979 0.77187 0.82381 Eigenvalues --- 0.94663 0.95906 0.96602 0.99937 1.02858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.368 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.68240 0.08931 0.02868 0.03972 0.15989 Cosine: 0.717 > 0.670 Length: 0.942 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.08863843 RMS(Int)= 0.00167766 Iteration 2 RMS(Cart)= 0.00514372 RMS(Int)= 0.00007257 Iteration 3 RMS(Cart)= 0.00000978 RMS(Int)= 0.00007252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007252 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.05036 -0.00353 0.00291 -0.00642 -0.00351 3.04685 R2 3.05877 -0.00363 0.00239 -0.00581 -0.00343 3.05535 R3 3.05391 -0.00390 0.00292 -0.00665 -0.00374 3.05018 R4 2.79288 -0.00024 0.00026 -0.00005 0.00022 2.79310 R5 2.75615 -0.00056 0.00251 -0.00444 -0.00193 2.75422 R6 1.83715 -0.00056 0.00241 -0.00310 -0.00068 1.83647 R7 1.83730 -0.00052 0.00261 -0.00333 -0.00071 1.83659 R8 2.67446 -0.00064 0.00070 -0.00033 0.00038 2.67484 R9 1.85132 0.00202 -0.00283 0.00405 0.00123 1.85254 R10 2.70918 0.00060 0.00065 -0.00141 -0.00076 2.70841 R11 1.83585 0.00010 -0.00016 0.00008 -0.00008 1.83577 R12 2.68482 -0.00146 -0.00240 0.00004 -0.00236 2.68246 R13 1.84782 -0.00033 -0.00178 0.00080 -0.00099 1.84683 R14 2.30171 -0.00081 -0.00049 0.00012 -0.00037 2.30134 R15 2.29769 -0.00049 -0.00086 0.00098 0.00012 2.29782 R16 2.78598 0.00115 0.00239 -0.00263 -0.00024 2.78574 R17 2.60204 0.00036 0.00354 -0.00502 -0.00140 2.60064 R18 2.62734 0.00148 0.00089 0.00335 0.00435 2.63169 R19 2.66942 -0.00129 0.00361 -0.00488 -0.00130 2.66812 R20 2.61774 -0.00040 0.00167 -0.00183 -0.00018 2.61756 R21 1.91747 -0.00018 0.00223 -0.00237 -0.00014 1.91733 R22 2.61815 0.00073 0.00186 -0.00086 0.00099 2.61914 R23 2.48319 0.00110 -0.00099 0.00131 0.00034 2.48353 R24 2.45860 -0.00067 -0.00054 -0.00031 -0.00094 2.45765 R25 2.58671 -0.00078 0.00159 -0.00216 -0.00066 2.58605 R26 2.91284 -0.00044 -0.00004 -0.00025 -0.00029 2.91255 R27 2.91162 0.00257 0.00232 0.00256 0.00489 2.91651 R28 2.08040 0.00051 -0.00050 0.00153 0.00102 2.08142 R29 2.87809 -0.00192 -0.00221 -0.00137 -0.00358 2.87451 R30 2.08339 -0.00076 -0.00134 0.00034 -0.00100 2.08239 R31 2.91090 0.00106 -0.00009 0.00033 0.00023 2.91113 R32 2.08153 0.00054 -0.00217 0.00326 0.00109 2.08262 R33 2.06738 0.00008 -0.00013 0.00037 0.00024 2.06762 R34 2.06106 0.00009 0.00058 -0.00021 0.00038 2.06144 R35 2.05996 0.00018 0.00013 0.00019 0.00032 2.06027 R36 2.06206 -0.00145 -0.00155 -0.00083 -0.00238 2.05968 R37 2.86005 -0.00008 0.00129 -0.00142 -0.00012 2.85993 R38 2.07413 0.00008 -0.00007 0.00035 0.00029 2.07442 R39 2.06951 -0.00011 0.00051 -0.00072 -0.00021 2.06931 R40 2.06096 0.00001 -0.00026 0.00050 0.00024 2.06120 R41 2.86291 0.00011 0.00081 -0.00026 0.00055 2.86346 R42 2.07252 0.00003 0.00004 0.00012 0.00015 2.07268 R43 2.07126 -0.00006 0.00017 -0.00022 -0.00005 2.07121 R44 2.06083 -0.00002 0.00000 0.00013 0.00014 2.06097 R45 2.75653 0.00002 0.00151 -0.00175 -0.00023 2.75630 R46 2.83605 -0.00123 0.00400 -0.00658 -0.00257 2.83348 R47 2.68756 0.00004 0.00058 0.00090 0.00153 2.68909 R48 2.64217 0.00158 0.00071 0.00243 0.00316 2.64533 R49 2.65610 0.00030 0.00019 0.00007 0.00028 2.65638 R50 2.69040 0.00008 -0.00009 -0.00079 -0.00093 2.68947 R51 2.64201 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2.07722 A90 2.13697 0.00023 0.00159 -0.00082 0.00084 2.13781 A91 2.03678 -0.00009 -0.00225 0.00254 0.00026 2.03705 A92 2.10938 -0.00013 0.00067 -0.00172 -0.00108 2.10830 D1 -3.11998 -0.00054 0.01251 -0.01873 -0.00621 -3.12619 D2 -1.29474 -0.00023 0.00914 -0.01524 -0.00611 -1.30085 D3 0.93751 -0.00037 0.00977 -0.01585 -0.00608 0.93143 D4 -1.43369 -0.00084 0.01842 -0.03235 -0.01394 -1.44763 D5 3.02589 -0.00107 0.02157 -0.03517 -0.01359 3.01230 D6 0.79804 -0.00088 0.02047 -0.03431 -0.01385 0.78419 D7 2.76416 -0.00054 0.01119 -0.01676 -0.00557 2.75860 D8 -1.70240 -0.00015 0.00816 -0.01358 -0.00542 -1.70782 D9 0.52571 -0.00043 0.01025 -0.01574 -0.00549 0.52021 D10 3.12330 0.00015 0.00471 -0.00334 0.00137 3.12466 D11 -1.06623 -0.00055 0.00358 -0.01000 -0.00641 -1.07265 D12 1.03789 0.00028 0.00270 -0.00436 -0.00167 1.03622 D13 1.88076 0.00063 -0.04687 0.06248 0.01547 1.89624 D14 -0.29408 0.00133 -0.05245 0.05840 0.00594 -0.28814 D15 -2.37705 0.00075 -0.05363 0.06371 0.01024 -2.36681 D16 -3.11540 -0.00018 0.00176 0.00657 0.00834 -3.10706 D17 -0.99193 0.00049 -0.00153 0.01024 0.00867 -0.98325 D18 1.09550 -0.00032 -0.00057 0.00278 0.00223 1.09773 D19 -0.29786 -0.00180 0.10273 -0.20286 -0.10025 -0.39810 D20 -2.44427 -0.00233 0.09730 -0.19567 -0.09819 -2.54246 D21 1.78202 -0.00119 0.09910 -0.18952 -0.09048 1.69154 D22 -1.45525 0.00069 0.01349 0.03139 0.04489 -1.41036 D23 0.65286 0.00085 0.00925 0.02794 0.03722 0.69008 D24 2.69436 0.00092 0.01290 0.02372 0.03661 2.73097 D25 1.68670 0.00058 0.02298 0.01742 0.04039 1.72710 D26 -2.48838 0.00074 0.01874 0.01398 0.03272 -2.45565 D27 -0.44688 0.00080 0.02239 0.00975 0.03211 -0.41476 D28 0.13693 0.00049 -0.00463 -0.00041 -0.00492 0.13201 D29 -2.97158 -0.00007 -0.01024 -0.00312 -0.01325 -2.98483 D30 -3.00501 0.00060 -0.01388 0.01331 -0.00052 -3.00553 D31 0.16967 0.00004 -0.01949 0.01060 -0.00884 0.16082 D32 2.96663 0.00014 0.01307 0.00249 0.01567 2.98230 D33 -0.17553 0.00025 0.01344 0.01189 0.02542 -0.15012 D34 -0.17459 0.00002 0.02295 -0.01197 0.01100 -0.16359 D35 2.96643 0.00013 0.02332 -0.00257 0.02075 2.98718 D36 3.09546 -0.00058 -0.00032 -0.01168 -0.01200 3.08345 D37 -0.05339 0.00015 0.00434 0.00420 0.00854 -0.04485 D38 -0.01642 -0.00042 -0.00036 -0.01034 -0.01070 -0.02712 D39 3.11792 0.00031 0.00430 0.00554 0.00985 3.12776 D40 -3.12920 0.00024 0.00125 -0.00044 0.00080 -3.12841 D41 0.01016 -0.00001 0.00161 -0.00229 -0.00068 0.00948 D42 -0.01759 0.00008 0.00128 -0.00178 -0.00051 -0.01810 D43 3.12178 -0.00017 0.00164 -0.00362 -0.00198 3.11979 D44 -3.10246 0.00036 -0.00226 0.01085 0.00859 -3.09387 D45 0.04664 -0.00040 -0.00711 -0.00556 -0.01267 0.03397 D46 -3.10601 -0.00014 -0.00207 0.00266 0.00057 -3.10544 D47 -0.00086 0.00053 0.00410 0.00571 0.00977 0.00891 D48 -0.04452 -0.00011 0.00983 -0.00463 0.00521 -0.03931 D49 3.11580 -0.00043 0.00438 -0.00591 -0.00151 3.11429 D50 0.04138 0.00011 -0.00615 0.00282 -0.00332 0.03806 D51 -3.08251 0.00004 -0.00985 0.00133 -0.00849 -3.09101 D52 2.87181 -0.00108 -0.03713 0.07763 0.04056 2.91236 D53 0.76519 -0.00059 -0.03263 0.07618 0.04361 0.80881 D54 -1.33629 -0.00071 -0.03925 0.08740 0.04829 -1.28800 D55 -1.23552 0.00072 -0.03065 0.08060 0.04987 -1.18564 D56 2.94106 0.00121 -0.02615 0.07914 0.05293 2.99399 D57 0.83957 0.00109 -0.03277 0.09037 0.05761 0.89718 D58 0.83010 -0.00001 -0.02867 0.07916 0.05041 0.88051 D59 -1.27651 0.00047 -0.02417 0.07771 0.05347 -1.22304 D60 2.90518 0.00035 -0.03079 0.08893 0.05815 2.96334 D61 -3.12871 0.00052 -0.03881 0.03591 -0.00288 -3.13159 D62 -0.99191 0.00058 -0.02488 0.01882 -0.00602 -0.99792 D63 1.04777 0.00065 -0.02792 0.01979 -0.00811 1.03966 D64 0.99372 0.00001 -0.05391 0.04656 -0.00739 0.98634 D65 3.13053 0.00007 -0.03998 0.02948 -0.01053 3.12000 D66 -1.11298 0.00013 -0.04302 0.03044 -0.01262 -1.12560 D67 -1.05091 0.00039 -0.04751 0.03766 -0.00985 -1.06076 D68 1.08589 0.00045 -0.03358 0.02057 -0.01299 1.07290 D69 3.12557 0.00051 -0.03663 0.02154 -0.01509 3.11049 D70 1.02527 -0.00077 -0.00746 -0.04048 -0.04795 0.97732 D71 -1.04079 -0.00012 -0.00611 -0.03456 -0.04067 -1.08146 D72 3.09399 0.00019 -0.00581 -0.03232 -0.03814 3.05586 D73 3.09634 -0.00099 -0.01843 -0.02660 -0.04502 3.05132 D74 1.03028 -0.00034 -0.01708 -0.02067 -0.03775 0.99253 D75 -1.11813 -0.00003 -0.01678 -0.01843 -0.03521 -1.15334 D76 -1.07523 -0.00053 -0.00828 -0.03823 -0.04650 -1.12174 D77 -3.14130 0.00012 -0.00693 -0.03230 -0.03923 3.10266 D78 0.99349 0.00043 -0.00663 -0.03006 -0.03669 0.95679 D79 -1.65486 0.00142 0.06683 -0.04086 0.02596 -1.62890 D80 2.55825 0.00039 0.06866 -0.03837 0.03030 2.58854 D81 0.46385 0.00070 0.06721 -0.03234 0.03486 0.49871 D82 2.44729 0.00194 0.05850 -0.03370 0.02477 2.47206 D83 0.37721 0.00090 0.06033 -0.03122 0.02910 0.40632 D84 -1.71718 0.00121 0.05887 -0.02519 0.03367 -1.68351 D85 0.41959 0.00066 0.05927 -0.03903 0.02024 0.43983 D86 -1.65049 -0.00038 0.06110 -0.03655 0.02458 -1.62591 D87 2.53830 -0.00007 0.05965 -0.03052 0.02915 2.56744 D88 1.81201 -0.00039 0.03078 -0.06457 -0.03379 1.77822 D89 -1.29910 -0.00040 0.02720 -0.06172 -0.03453 -1.33363 D90 -2.40807 -0.00037 0.03115 -0.06466 -0.03351 -2.44158 D91 0.76400 -0.00037 0.02756 -0.06180 -0.03425 0.72976 D92 -0.29448 -0.00035 0.03018 -0.06325 -0.03306 -0.32754 D93 2.87759 -0.00035 0.02660 -0.06039 -0.03380 2.84379 D94 -2.00175 0.00018 -0.01091 0.02447 0.01356 -1.98819 D95 1.11359 0.00014 -0.00964 0.02448 0.01484 1.12843 D96 2.21374 0.00020 -0.01020 0.02359 0.01339 2.22714 D97 -0.95410 0.00015 -0.00893 0.02360 0.01468 -0.93943 D98 0.10470 0.00016 -0.01099 0.02429 0.01330 0.11800 D99 -3.06314 0.00012 -0.00972 0.02430 0.01458 -3.04856 D100 -0.05974 -0.00002 0.00275 -0.00204 0.00074 -0.05901 D101 3.06347 0.00028 0.00811 -0.00076 0.00732 3.07080 D102 3.11757 -0.00069 -0.00329 -0.00501 -0.00824 3.10934 D103 -0.04240 -0.00039 0.00207 -0.00374 -0.00165 -0.04405 D104 0.01558 0.00019 0.00079 0.00108 0.00186 0.01744 D105 -3.10866 -0.00010 -0.00426 -0.00009 -0.00436 -3.11302 D106 -3.12375 0.00044 0.00042 0.00296 0.00336 -3.12038 D107 0.03520 0.00015 -0.00463 0.00179 -0.00286 0.03235 D108 0.06607 -0.00004 -0.00989 0.00517 -0.00472 0.06135 D109 -3.09317 0.00002 -0.00620 0.00667 0.00040 -3.09277 D110 -3.07498 -0.00015 -0.01020 -0.00387 -0.01404 -3.08902 D111 0.04897 -0.00010 -0.00651 -0.00237 -0.00892 0.04005 D112 3.10409 -0.00003 0.00420 -0.00638 -0.00217 3.10192 D113 -0.11352 0.00009 0.01252 -0.00209 0.01031 -0.10321 D114 -0.03808 0.00009 0.00456 0.00313 0.00769 -0.03039 D115 3.02750 0.00021 0.01287 0.00743 0.02017 3.04766 D116 3.10207 0.00007 0.00642 0.00213 0.00851 3.11058 D117 -0.02805 0.00008 0.00475 0.00146 0.00618 -0.02188 D118 -0.02241 0.00001 0.00284 0.00069 0.00349 -0.01891 D119 3.13065 0.00001 0.00118 0.00001 0.00116 3.13182 D120 0.03253 -0.00009 -0.00720 0.00326 -0.00397 0.02856 D121 -3.08270 -0.00005 -0.00853 0.00328 -0.00528 -3.08797 D122 -3.14055 -0.00008 -0.00351 0.00033 -0.00320 3.13943 D123 0.02741 -0.00005 -0.00484 0.00035 -0.00451 0.02289 D124 3.11167 -0.00000 0.00465 -0.00490 -0.00021 3.11146 D125 0.04617 -0.00024 -0.00389 -0.00909 -0.01310 0.03307 D126 -0.00048 0.00000 0.00120 -0.00212 -0.00088 -0.00136 D127 -3.06598 -0.00024 -0.00733 -0.00631 -0.01377 -3.07975 D128 -3.13262 0.00007 0.00156 0.00040 0.00194 -3.13068 D129 -0.00296 0.00007 0.00329 0.00112 0.00438 0.00141 D130 -0.01573 0.00004 0.00280 0.00035 0.00315 -0.01258 D131 3.11393 0.00003 0.00453 0.00108 0.00558 3.11951 Item Value Threshold Converged? Maximum Force 0.003897 0.002500 NO RMS Force 0.000846 0.001667 YES Maximum Displacement 0.402361 0.010000 NO RMS Displacement 0.087533 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.658572 -0.345919 -0.241969 2 8 0 5.119837 -0.748945 -0.505520 3 8 0 7.388242 -1.068644 -1.490710 4 8 0 6.672263 1.200555 -0.704034 5 8 0 1.682446 0.895293 1.238427 6 8 0 2.838559 -2.213555 -0.237071 7 8 0 0.134262 -2.159160 -0.205024 8 8 0 7.207712 -0.636863 1.099083 9 8 0 0.147094 4.087924 0.276776 10 8 0 -4.293733 4.137887 -0.758066 11 7 0 -2.086099 0.079474 0.554188 12 7 0 -2.077345 4.073779 -0.196942 13 7 0 -0.924807 2.072625 0.431700 14 7 0 -4.408751 1.345943 -0.374968 15 6 0 1.611928 -0.459068 0.833119 16 6 0 2.782937 -0.786709 -0.113908 17 6 0 0.246260 -0.803982 0.202309 18 6 0 4.106031 -0.259346 0.420069 19 6 0 -0.886983 -0.488144 1.196875 20 6 0 -4.288081 -4.319974 0.177806 21 6 0 -6.881927 -2.841247 -0.651703 22 6 0 -0.877650 3.436050 0.187137 23 6 0 -2.055386 1.424155 0.262957 24 6 0 -3.318428 3.498304 -0.414189 25 6 0 -3.311330 2.016866 -0.182828 26 6 0 -3.204724 -0.689535 0.243196 27 6 0 -4.377043 -0.009734 -0.190946 28 6 0 -4.389951 -2.813857 0.069908 29 6 0 -5.578679 -2.139560 -0.327291 30 6 0 -3.230182 -2.085231 0.347845 31 6 0 -5.537689 -0.757898 -0.453874 32 1 0 7.416287 1.673918 -0.295492 33 1 0 7.556068 -2.006303 -1.298205 34 1 0 0.971293 1.423546 0.818611 35 1 0 3.596647 -2.418877 -0.808786 36 1 0 1.035650 -2.510782 -0.342790 37 1 0 -2.008631 5.073551 -0.355554 38 1 0 1.748635 -1.083672 1.729975 39 1 0 2.600560 -0.329748 -1.099923 40 1 0 0.116449 -0.146243 -0.672391 41 1 0 4.316557 -0.653552 1.418775 42 1 0 4.111608 0.831350 0.438441 43 1 0 -0.546097 0.257923 1.915085 44 1 0 -1.174825 -1.390659 1.735921 45 1 0 -3.766677 -4.732604 -0.695632 46 1 0 -3.706634 -4.604460 1.061026 47 1 0 -5.257068 -4.816294 0.244449 48 1 0 -7.133075 -2.723089 -1.712817 49 1 0 -7.707512 -2.406962 -0.076292 50 1 0 -6.863173 -3.911118 -0.440818 51 1 0 -2.318955 -2.619989 0.592539 52 1 0 -6.414756 -0.202378 -0.774215 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2163099 0.0587126 0.0477610 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3313.1394042047 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93306047 A.U. after 12 cycles Convg = 0.6941D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003357282 RMS 0.000608730 Step number 13 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 3.13D-01 DXMaxT set to 9.38D-01 Eigenvalues --- 0.00257 0.00304 0.00493 0.00763 0.00826 Eigenvalues --- 0.00929 0.01030 0.01317 0.01372 0.01439 Eigenvalues --- 0.01475 0.01666 0.01803 0.01873 0.01908 Eigenvalues --- 0.01912 0.01934 0.01968 0.02036 0.02089 Eigenvalues --- 0.02249 0.02502 0.02505 0.02532 0.02615 Eigenvalues --- 0.02758 0.02810 0.02874 0.03016 0.03132 Eigenvalues --- 0.04377 0.04492 0.04626 0.05016 0.05142 Eigenvalues --- 0.05214 0.05361 0.05375 0.05429 0.05493 Eigenvalues --- 0.05645 0.05758 0.06076 0.07016 0.07030 Eigenvalues --- 0.07087 0.07250 0.07390 0.07405 0.07903 Eigenvalues --- 0.09759 0.11496 0.13464 0.13631 0.14078 Eigenvalues --- 0.14198 0.15371 0.15869 0.15992 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16010 0.16033 0.16051 0.16434 Eigenvalues --- 0.16691 0.17637 0.17881 0.18442 0.19999 Eigenvalues --- 0.21124 0.21587 0.21689 0.22128 0.22708 Eigenvalues --- 0.23131 0.23488 0.23985 0.24419 0.24625 Eigenvalues --- 0.24895 0.24949 0.24985 0.24991 0.25003 Eigenvalues --- 0.25012 0.25030 0.25153 0.26618 0.26800 Eigenvalues --- 0.27336 0.27815 0.28822 0.32538 0.33450 Eigenvalues --- 0.33809 0.34191 0.34257 0.34292 0.34338 Eigenvalues --- 0.34416 0.34454 0.34517 0.34560 0.34587 Eigenvalues --- 0.34637 0.34697 0.35286 0.35387 0.37918 Eigenvalues --- 0.39798 0.39980 0.40963 0.41062 0.41287 Eigenvalues --- 0.41665 0.42626 0.42868 0.43373 0.43735 Eigenvalues --- 0.43910 0.44214 0.45329 0.47805 0.50413 Eigenvalues --- 0.51342 0.51626 0.51982 0.54017 0.55151 Eigenvalues --- 0.57518 0.59520 0.61228 0.62462 0.64613 Eigenvalues --- 0.66517 0.67331 0.72667 0.77187 0.82115 Eigenvalues --- 0.94670 0.95911 0.96546 0.99937 1.02851 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.228 < 0.410 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27995 -0.16018 -0.13614 0.12672 -0.16977 DIIS coeff's: -0.07720 0.21204 -0.07541 Cosine: 0.891 > 0.490 Length: 1.114 GDIIS step was calculated using 8 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.09069202 RMS(Int)= 0.00968270 Iteration 2 RMS(Cart)= 0.01186058 RMS(Int)= 0.00039431 Iteration 3 RMS(Cart)= 0.00039224 RMS(Int)= 0.00006356 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006356 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04685 -0.00209 -0.00337 -0.00457 -0.00794 3.03892 R2 3.05535 -0.00240 -0.00336 -0.00422 -0.00758 3.04777 R3 3.05018 -0.00250 -0.00351 -0.00503 -0.00854 3.04164 R4 2.79310 -0.00035 -0.00019 0.00019 -0.00000 2.79310 R5 2.75422 -0.00052 -0.00252 -0.00227 -0.00480 2.74942 R6 1.83647 -0.00018 -0.00144 -0.00082 -0.00226 1.83421 R7 1.83659 -0.00014 -0.00150 -0.00090 -0.00240 1.83419 R8 2.67484 -0.00147 -0.00031 -0.00252 -0.00283 2.67201 R9 1.85254 0.00125 0.00164 0.00242 0.00406 1.85660 R10 2.70841 0.00030 -0.00094 -0.00137 -0.00231 2.70610 R11 1.83577 0.00008 -0.00003 -0.00024 -0.00026 1.83551 R12 2.68246 -0.00086 -0.00010 -0.00392 -0.00402 2.67844 R13 1.84683 0.00045 0.00008 0.00040 0.00048 1.84731 R14 2.30134 -0.00012 0.00007 -0.00038 -0.00031 2.30103 R15 2.29782 -0.00052 0.00031 0.00004 0.00035 2.29817 R16 2.78574 0.00058 -0.00038 -0.00007 -0.00045 2.78529 R17 2.60064 0.00116 -0.00091 -0.00282 -0.00367 2.59697 R18 2.63169 -0.00099 0.00032 0.00578 0.00617 2.63785 R19 2.66812 -0.00088 -0.00227 -0.00256 -0.00486 2.66326 R20 2.61756 -0.00023 -0.00099 -0.00034 -0.00135 2.61621 R21 1.91733 -0.00009 -0.00109 -0.00023 -0.00132 1.91601 R22 2.61914 -0.00001 -0.00057 0.00134 0.00076 2.61990 R23 2.48353 0.00150 0.00056 0.00126 0.00183 2.48536 R24 2.45765 0.00013 -0.00010 -0.00066 -0.00084 2.45682 R25 2.58605 -0.00047 -0.00108 -0.00131 -0.00244 2.58360 R26 2.91255 -0.00062 -0.00075 -0.00349 -0.00424 2.90831 R27 2.91651 0.00090 0.00145 0.00225 0.00370 2.92021 R28 2.08142 0.00022 0.00037 0.00176 0.00213 2.08355 R29 2.87451 0.00014 0.00033 0.00050 0.00083 2.87534 R30 2.08239 -0.00030 0.00025 -0.00096 -0.00070 2.08169 R31 2.91113 0.00035 0.00049 0.00210 0.00259 2.91372 R32 2.08262 0.00002 0.00079 0.00215 0.00294 2.08556 R33 2.06762 0.00006 0.00015 0.00036 0.00051 2.06813 R34 2.06144 0.00006 -0.00011 0.00032 0.00021 2.06165 R35 2.06027 0.00025 0.00017 0.00064 0.00081 2.06109 R36 2.05968 -0.00086 -0.00032 -0.00357 -0.00389 2.05579 R37 2.85993 -0.00008 -0.00053 -0.00064 -0.00117 2.85876 R38 2.07442 0.00006 0.00006 0.00068 0.00073 2.07515 R39 2.06931 -0.00010 -0.00020 -0.00073 -0.00092 2.06838 R40 2.06120 0.00001 0.00008 0.00075 0.00084 2.06203 R41 2.86346 -0.00009 -0.00022 0.00034 0.00012 2.86358 R42 2.07268 -0.00000 -0.00000 0.00029 0.00028 2.07296 R43 2.07121 -0.00008 -0.00008 -0.00031 -0.00039 2.07081 R44 2.06097 -0.00003 -0.00001 0.00032 0.00031 2.06128 R45 2.75630 -0.00001 -0.00037 -0.00057 -0.00094 2.75536 R46 2.83348 -0.00048 -0.00288 -0.00345 -0.00631 2.82716 R47 2.68909 -0.00058 -0.00025 0.00153 0.00133 2.69041 R48 2.64533 -0.00019 0.00065 0.00311 0.00377 2.64910 R49 2.65638 0.00040 0.00003 0.00109 0.00114 2.65752 R50 2.68947 0.00053 -0.00013 -0.00062 -0.00078 2.68869 R51 2.64103 -0.00051 0.00001 -0.00130 -0.00131 2.63972 R52 2.62304 -0.00017 0.00005 -0.00231 -0.00227 2.62077 R53 2.04944 -0.00050 -0.00059 -0.00191 -0.00249 2.04694 R54 2.05317 -0.00011 -0.00080 0.00006 -0.00074 2.05243 A1 1.76473 0.00019 0.00111 0.00020 0.00127 1.76600 A2 1.77297 0.00033 0.00105 0.00098 0.00200 1.77496 A3 2.04169 -0.00013 -0.00063 -0.00056 -0.00119 2.04049 A4 1.77558 0.00036 0.00123 0.00176 0.00296 1.77853 A5 2.03208 -0.00033 -0.00138 -0.00177 -0.00314 2.02894 A6 2.03218 -0.00025 -0.00069 -0.00007 -0.00075 2.03142 A7 2.06697 0.00025 0.00196 0.00141 0.00337 2.07034 A8 1.93503 -0.00011 0.00063 -0.00271 -0.00207 1.93296 A9 1.93137 -0.00001 0.00124 -0.00125 -0.00000 1.93137 A10 1.93567 -0.00083 0.00314 -0.00190 0.00124 1.93690 A11 1.86635 0.00009 0.00096 0.00073 0.00169 1.86805 A12 1.88722 -0.00105 -0.00105 -0.01141 -0.01246 1.87476 A13 2.03794 0.00336 0.00496 -0.00552 -0.00086 2.03708 A14 2.13900 -0.00322 -0.00432 0.00470 0.00009 2.13909 A15 2.10624 -0.00013 -0.00026 0.00082 0.00074 2.10698 A16 2.23487 -0.00026 -0.00070 0.00038 -0.00030 2.23457 A17 2.01535 0.00004 0.00060 0.00007 0.00067 2.01602 A18 2.03258 0.00021 0.00009 -0.00043 -0.00035 2.03223 A19 2.08519 0.00070 0.00097 -0.00011 0.00095 2.08613 A20 2.06194 0.00033 0.00060 0.00075 0.00145 2.06339 A21 1.91930 -0.00117 -0.00279 -0.02786 -0.03061 1.88870 A22 1.95515 0.00042 0.00362 0.00006 0.00376 1.95891 A23 1.87891 0.00016 -0.00225 0.01477 0.01265 1.89155 A24 1.95374 0.00022 0.00285 0.00093 0.00376 1.95750 A25 1.86029 0.00064 0.00094 0.01695 0.01789 1.87819 A26 1.89220 -0.00023 -0.00296 -0.00282 -0.00587 1.88633 A27 1.86912 0.00063 0.00442 0.01051 0.01495 1.88407 A28 1.91937 -0.00038 -0.00176 -0.00324 -0.00502 1.91435 A29 1.92023 -0.00005 0.00143 0.00040 0.00187 1.92210 A30 1.95138 -0.00028 -0.00089 -0.00035 -0.00128 1.95011 A31 1.91336 -0.00018 -0.00197 -0.00529 -0.00730 1.90607 A32 1.89051 0.00026 -0.00111 -0.00199 -0.00318 1.88733 A33 1.98282 0.00081 -0.00064 -0.00285 -0.00379 1.97902 A34 1.89964 -0.00191 -0.00453 -0.02639 -0.03099 1.86865 A35 1.90999 0.00059 0.00064 0.02188 0.02255 1.93254 A36 1.91903 0.00066 0.00190 -0.00025 0.00136 1.92039 A37 1.87051 -0.00043 0.00375 0.00314 0.00683 1.87734 A38 1.87906 0.00031 -0.00084 0.00584 0.00507 1.88413 A39 1.83966 0.00068 0.00041 0.00189 0.00230 1.84196 A40 1.90160 -0.00023 -0.00007 -0.00379 -0.00386 1.89775 A41 1.92092 -0.00016 0.00150 0.00400 0.00549 1.92641 A42 1.94215 -0.00003 -0.00136 -0.00276 -0.00413 1.93802 A43 1.93585 -0.00042 -0.00059 -0.00229 -0.00291 1.93294 A44 1.92184 0.00017 0.00020 0.00292 0.00310 1.92494 A45 1.97780 -0.00005 0.00085 0.00570 0.00655 1.98435 A46 1.85255 0.00030 0.00489 -0.00180 0.00305 1.85560 A47 1.89614 -0.00001 -0.00302 0.00434 0.00137 1.89751 A48 1.91303 0.00097 0.00080 0.00547 0.00622 1.91925 A49 1.92176 -0.00112 -0.00220 -0.00863 -0.01077 1.91099 A50 1.90013 -0.00004 -0.00134 -0.00522 -0.00652 1.89361 A51 1.92765 0.00005 -0.00013 0.00070 0.00056 1.92821 A52 1.93028 0.00002 0.00001 0.00072 0.00072 1.93101 A53 1.97947 -0.00012 0.00024 -0.00194 -0.00169 1.97778 A54 1.86701 0.00004 0.00002 0.00059 0.00061 1.86762 A55 1.87500 -0.00000 -0.00028 -0.00097 -0.00125 1.87375 A56 1.87992 0.00003 0.00013 0.00100 0.00113 1.88105 A57 1.93283 -0.00008 0.00018 0.00055 0.00074 1.93357 A58 1.93046 -0.00006 -0.00016 -0.00004 -0.00019 1.93027 A59 1.98022 -0.00000 0.00009 -0.00129 -0.00120 1.97902 A60 1.86789 0.00006 0.00018 0.00019 0.00037 1.86826 A61 1.87202 0.00001 -0.00020 -0.00049 -0.00069 1.87132 A62 1.87563 0.00008 -0.00010 0.00115 0.00105 1.87668 A63 2.08660 0.00067 0.00018 0.00034 0.00053 2.08713 A64 2.14386 -0.00080 -0.00031 -0.00032 -0.00062 2.14324 A65 2.05264 0.00014 0.00001 0.00005 0.00010 2.05274 A66 2.06479 0.00198 0.00217 -0.00056 0.00141 2.06621 A67 2.02920 -0.00030 0.00002 0.00232 0.00254 2.03175 A68 2.18889 -0.00168 -0.00209 -0.00204 -0.00418 2.18471 A69 2.14658 -0.00037 -0.00087 -0.00037 -0.00127 2.14531 A70 2.17381 0.00006 -0.00020 0.00072 0.00049 2.17430 A71 1.96280 0.00031 0.00106 -0.00033 0.00078 1.96358 A72 2.16774 -0.00022 -0.00041 -0.00130 -0.00165 2.16609 A73 2.07477 -0.00056 -0.00021 -0.00089 -0.00119 2.07358 A74 2.04062 0.00078 0.00061 0.00218 0.00284 2.04346 A75 2.05564 0.00051 -0.00003 -0.00343 -0.00324 2.05241 A76 2.15134 -0.00014 -0.00058 0.00860 0.00785 2.15919 A77 2.07617 -0.00037 0.00055 -0.00512 -0.00459 2.07157 A78 2.13337 -0.00017 -0.00056 0.00239 0.00192 2.13529 A79 2.07485 -0.00015 0.00082 -0.00492 -0.00423 2.07062 A80 2.07490 0.00031 -0.00026 0.00256 0.00234 2.07724 A81 2.15032 -0.00016 -0.00006 -0.00407 -0.00413 2.14619 A82 2.03622 0.00017 0.00033 0.00269 0.00302 2.03924 A83 2.09626 -0.00002 -0.00028 0.00122 0.00093 2.09719 A84 2.16364 -0.00006 -0.00036 -0.00227 -0.00263 2.16101 A85 2.05648 0.00038 -0.00031 0.00332 0.00301 2.05949 A86 2.06280 -0.00032 0.00067 -0.00120 -0.00053 2.06226 A87 2.11768 0.00044 -0.00043 0.00214 0.00182 2.11950 A88 2.08657 0.00040 -0.00024 0.00621 0.00603 2.09260 A89 2.07722 -0.00085 0.00065 -0.00825 -0.00755 2.06967 A90 2.13781 -0.00005 -0.00032 0.00045 0.00019 2.13800 A91 2.03705 -0.00012 0.00084 0.00008 0.00089 2.03794 A92 2.10830 0.00018 -0.00053 -0.00054 -0.00109 2.10721 D1 -3.12619 -0.00066 -0.00407 -0.02226 -0.02635 3.13064 D2 -1.30085 -0.00015 -0.00231 -0.02010 -0.02239 -1.32324 D3 0.93143 -0.00030 -0.00277 -0.01977 -0.02254 0.90888 D4 -1.44763 -0.00068 -0.00560 -0.04429 -0.04986 -1.49749 D5 3.01230 -0.00117 -0.00721 -0.04583 -0.05307 2.95923 D6 0.78419 -0.00092 -0.00641 -0.04599 -0.05239 0.73180 D7 2.75860 -0.00048 -0.00337 -0.01883 -0.02222 2.73637 D8 -1.70782 -0.00010 -0.00170 -0.01789 -0.01957 -1.72739 D9 0.52021 -0.00040 -0.00294 -0.01883 -0.02178 0.49844 D10 3.12466 -0.00026 -0.00156 -0.00781 -0.00937 3.11529 D11 -1.07265 -0.00004 -0.00298 -0.01195 -0.01493 -1.08757 D12 1.03622 -0.00007 -0.00186 -0.00828 -0.01015 1.02607 D13 1.89624 -0.00001 0.01338 0.00718 0.02053 1.91677 D14 -0.28814 0.00028 0.00875 0.02683 0.03553 -0.25261 D15 -2.36681 0.00022 0.01147 0.02081 0.03234 -2.33447 D16 -3.10706 0.00025 0.00258 0.01941 0.02202 -3.08504 D17 -0.98325 0.00007 0.00316 0.02357 0.02675 -0.95651 D18 1.09773 0.00012 0.00158 0.01935 0.02088 1.11861 D19 -0.39810 -0.00121 -0.03793 -0.25725 -0.29505 -0.69315 D20 -2.54246 -0.00121 -0.03633 -0.23542 -0.27203 -2.81449 D21 1.69154 -0.00082 -0.03309 -0.23970 -0.27265 1.41889 D22 -1.41036 -0.00136 0.00976 -0.01727 -0.00752 -1.41788 D23 0.69008 0.00001 0.01450 -0.00835 0.00619 0.69627 D24 2.73097 0.00012 0.01407 -0.01324 0.00086 2.73183 D25 1.72710 -0.00137 0.00248 -0.01471 -0.01228 1.71482 D26 -2.45565 -0.00000 0.00722 -0.00579 0.00143 -2.45422 D27 -0.41476 0.00010 0.00679 -0.01068 -0.00389 -0.41866 D28 0.13201 -0.00018 -0.00604 -0.01481 -0.02100 0.11101 D29 -2.98483 -0.00015 -0.00958 -0.00312 -0.01287 -2.99770 D30 -3.00553 -0.00016 0.00096 -0.01733 -0.01633 -3.02186 D31 0.16082 -0.00013 -0.00258 -0.00564 -0.00820 0.15262 D32 2.98230 0.00017 0.00947 0.01095 0.02027 3.00256 D33 -0.15012 -0.00016 0.01358 0.00356 0.01695 -0.13316 D34 -0.16359 0.00016 0.00174 0.01359 0.01532 -0.14827 D35 2.98718 -0.00017 0.00585 0.00621 0.01201 2.99919 D36 3.08345 0.00042 -0.00219 0.00454 0.00234 3.08579 D37 -0.04485 -0.00026 0.00199 -0.00085 0.00113 -0.04372 D38 -0.02712 0.00043 -0.00175 0.00360 0.00184 -0.02528 D39 3.12776 -0.00025 0.00242 -0.00179 0.00063 3.12840 D40 -3.12841 0.00015 0.00071 -0.00284 -0.00214 -3.13054 D41 0.00948 0.00011 -0.00013 0.00261 0.00247 0.01195 D42 -0.01810 0.00014 0.00027 -0.00189 -0.00162 -0.01972 D43 3.11979 0.00010 -0.00057 0.00356 0.00298 3.12278 D44 -3.09387 -0.00047 0.00132 -0.00493 -0.00364 -3.09751 D45 0.03397 0.00025 -0.00304 0.00066 -0.00238 0.03158 D46 -3.10544 -0.00010 -0.00146 0.01005 0.00855 -3.09689 D47 0.00891 -0.00012 0.00249 -0.00274 -0.00024 0.00867 D48 -0.03931 0.00004 -0.00012 0.00959 0.00951 -0.02980 D49 3.11429 0.00006 -0.00175 0.01129 0.00955 3.12384 D50 0.03806 0.00008 -0.00084 -0.00124 -0.00208 0.03598 D51 -3.09101 0.00014 -0.00138 -0.00380 -0.00523 -3.09623 D52 2.91236 -0.00014 0.03441 0.06123 0.09566 3.00802 D53 0.80881 0.00010 0.03425 0.05864 0.09290 0.90171 D54 -1.28800 0.00007 0.03768 0.06490 0.10253 -1.18547 D55 -1.18564 -0.00031 0.03962 0.04112 0.08070 -1.10494 D56 2.99399 -0.00008 0.03946 0.03853 0.07794 3.07193 D57 0.89718 -0.00011 0.04289 0.04479 0.08757 0.98475 D58 0.88051 -0.00008 0.03812 0.04870 0.08693 0.96744 D59 -1.22304 0.00015 0.03796 0.04611 0.08417 -1.13888 D60 2.96334 0.00013 0.04138 0.05237 0.09379 3.05713 D61 -3.13159 0.00082 0.03059 0.07517 0.10579 -3.02579 D62 -0.99792 -0.00059 0.02558 0.03869 0.06424 -0.93369 D63 1.03966 -0.00012 0.02760 0.04727 0.07489 1.11456 D64 0.98634 0.00189 0.02919 0.11117 0.14036 1.12670 D65 3.12000 0.00047 0.02419 0.07469 0.09881 -3.06438 D66 -1.12560 0.00095 0.02620 0.08327 0.10946 -1.01614 D67 -1.06076 0.00113 0.02822 0.09162 0.11989 -0.94087 D68 1.07290 -0.00029 0.02321 0.05515 0.07834 1.15124 D69 3.11049 0.00019 0.02523 0.06372 0.08899 -3.08371 D70 0.97732 -0.00008 0.00254 -0.03895 -0.03640 0.94093 D71 -1.08146 -0.00020 0.00308 -0.03411 -0.03101 -1.11248 D72 3.05586 -0.00009 0.00424 -0.03427 -0.03002 3.02583 D73 3.05132 0.00027 0.00634 -0.02816 -0.02183 3.02949 D74 0.99253 0.00016 0.00688 -0.02332 -0.01644 0.97609 D75 -1.15334 0.00026 0.00804 -0.02349 -0.01545 -1.16879 D76 -1.12174 0.00004 0.00253 -0.03628 -0.03377 -1.15550 D77 3.10266 -0.00007 0.00306 -0.03144 -0.02838 3.07428 D78 0.95679 0.00003 0.00423 -0.03161 -0.02739 0.92940 D79 -1.62890 0.00093 0.05079 -0.04756 0.00331 -1.62560 D80 2.58854 -0.00007 0.04348 -0.05265 -0.00912 2.57942 D81 0.49871 0.00006 0.04593 -0.04430 0.00170 0.50041 D82 2.47206 0.00077 0.05351 -0.02579 0.02766 2.49972 D83 0.40632 -0.00023 0.04620 -0.03089 0.01524 0.42156 D84 -1.68351 -0.00010 0.04865 -0.02253 0.02605 -1.65746 D85 0.43983 0.00076 0.04856 -0.03270 0.01588 0.45571 D86 -1.62591 -0.00025 0.04125 -0.03779 0.00345 -1.62246 D87 2.56744 -0.00011 0.04370 -0.02944 0.01427 2.58171 D88 1.77822 -0.00050 -0.01488 -0.10859 -0.12346 1.65476 D89 -1.33363 -0.00044 -0.01505 -0.10218 -0.11724 -1.45087 D90 -2.44158 -0.00041 -0.01493 -0.10697 -0.12190 -2.56348 D91 0.72976 -0.00035 -0.01510 -0.10057 -0.11567 0.61409 D92 -0.32754 -0.00045 -0.01459 -0.10650 -0.12109 -0.44863 D93 2.84379 -0.00039 -0.01476 -0.10010 -0.11486 2.72893 D94 -1.98819 0.00026 0.00580 0.04571 0.05151 -1.93668 D95 1.12843 0.00012 0.00665 0.03830 0.04495 1.17338 D96 2.22714 0.00027 0.00556 0.04514 0.05071 2.27784 D97 -0.93943 0.00013 0.00640 0.03774 0.04414 -0.89529 D98 0.11800 0.00021 0.00574 0.04458 0.05032 0.16832 D99 -3.04856 0.00007 0.00658 0.03717 0.04375 -3.00481 D100 -0.05901 -0.00000 0.00174 -0.00639 -0.00465 -0.06366 D101 3.07080 -0.00003 0.00335 -0.00808 -0.00471 3.06608 D102 3.10934 -0.00002 -0.00217 0.00621 0.00400 3.11333 D103 -0.04405 -0.00005 -0.00056 0.00452 0.00393 -0.04011 D104 0.01744 0.00002 0.00011 -0.00004 0.00008 0.01752 D105 -3.11302 0.00004 -0.00140 0.00156 0.00014 -3.11287 D106 -3.12038 0.00006 0.00096 -0.00558 -0.00461 -3.12499 D107 0.03235 0.00009 -0.00055 -0.00399 -0.00455 0.02780 D108 0.06135 -0.00013 0.00007 -0.01031 -0.01025 0.05109 D109 -3.09277 -0.00020 0.00063 -0.00779 -0.00714 -3.09991 D110 -3.08902 0.00019 -0.00375 -0.00318 -0.00704 -3.09606 D111 0.04005 0.00012 -0.00319 -0.00066 -0.00393 0.03611 D112 3.10192 0.00024 -0.00113 0.00850 0.00742 3.10934 D113 -0.10321 0.00008 0.00293 0.00996 0.01286 -0.09035 D114 -0.03039 -0.00009 0.00299 0.00103 0.00406 -0.02633 D115 3.04766 -0.00026 0.00705 0.00249 0.00950 3.05717 D116 3.11058 -0.00014 0.00203 0.00143 0.00350 3.11408 D117 -0.02188 -0.00006 0.00129 0.00282 0.00415 -0.01773 D118 -0.01891 -0.00008 0.00152 -0.00105 0.00046 -0.01845 D119 3.13182 0.00000 0.00078 0.00034 0.00111 3.13293 D120 0.02856 -0.00004 -0.00024 -0.00256 -0.00280 0.02576 D121 -3.08797 0.00009 -0.00106 0.00481 0.00373 -3.08425 D122 3.13943 -0.00010 -0.00005 -0.00916 -0.00920 3.13023 D123 0.02289 0.00003 -0.00087 -0.00178 -0.00267 0.02022 D124 3.11146 -0.00004 -0.00081 -0.00603 -0.00683 3.10463 D125 0.03307 0.00007 -0.00465 -0.00799 -0.01268 0.02040 D126 -0.00136 0.00002 -0.00098 0.00026 -0.00069 -0.00206 D127 -3.07975 0.00014 -0.00482 -0.00170 -0.00654 -3.08629 D128 -3.13068 0.00012 -0.00018 0.00917 0.00898 -3.12169 D129 0.00141 0.00003 0.00060 0.00772 0.00832 0.00974 D130 -0.01258 -0.00000 0.00058 0.00218 0.00276 -0.00982 D131 3.11951 -0.00009 0.00136 0.00073 0.00210 3.12161 Item Value Threshold Converged? Maximum Force 0.003357 0.002500 NO RMS Force 0.000609 0.001667 YES Maximum Displacement 0.508000 0.010000 NO RMS Displacement 0.092996 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.669446 -0.369846 -0.227256 2 8 0 5.124202 -0.691627 -0.535068 3 8 0 7.383932 -0.986519 -1.535068 4 8 0 6.739279 1.210426 -0.524866 5 8 0 1.698656 0.835438 1.320190 6 8 0 2.815413 -2.089700 -0.510289 7 8 0 0.099423 -2.168410 -0.160685 8 8 0 7.198543 -0.816486 1.078571 9 8 0 0.121886 4.110538 0.291990 10 8 0 -4.305396 4.121582 -0.786630 11 7 0 -2.082658 0.085671 0.559517 12 7 0 -2.094991 4.075804 -0.205626 13 7 0 -0.933641 2.085984 0.435831 14 7 0 -4.404263 1.334573 -0.394679 15 6 0 1.626299 -0.489976 0.833008 16 6 0 2.784117 -0.701928 -0.158501 17 6 0 0.252238 -0.806438 0.200724 18 6 0 4.121693 -0.295125 0.441963 19 6 0 -0.876716 -0.473131 1.196589 20 6 0 -4.301842 -4.321183 0.226519 21 6 0 -6.873977 -2.853008 -0.653181 22 6 0 -0.896017 3.450013 0.190708 23 6 0 -2.057558 1.426339 0.258576 24 6 0 -3.328136 3.489417 -0.434041 25 6 0 -3.312396 2.012233 -0.197592 26 6 0 -3.201872 -0.692066 0.257853 27 6 0 -4.370881 -0.017599 -0.195416 28 6 0 -4.394979 -2.816224 0.104218 29 6 0 -5.577304 -2.145244 -0.315589 30 6 0 -3.236174 -2.087857 0.383359 31 6 0 -5.531479 -0.766625 -0.459342 32 1 0 7.483421 1.615513 -0.051325 33 1 0 7.559177 -1.933828 -1.416732 34 1 0 0.959484 1.379717 0.969998 35 1 0 3.580906 -2.217966 -1.094252 36 1 0 0.950925 -2.469095 -0.535045 37 1 0 -2.033963 5.075273 -0.364824 38 1 0 1.780842 -1.180161 1.678833 39 1 0 2.609946 -0.087222 -1.055875 40 1 0 0.132589 -0.152734 -0.680389 41 1 0 4.311537 -0.830491 1.377415 42 1 0 4.158898 0.782428 0.608479 43 1 0 -0.533362 0.275146 1.911972 44 1 0 -1.155161 -1.371327 1.743569 45 1 0 -3.884120 -4.756092 -0.691214 46 1 0 -3.633067 -4.600954 1.046573 47 1 0 -5.265797 -4.800560 0.404465 48 1 0 -7.083790 -2.789390 -1.728011 49 1 0 -7.716352 -2.383124 -0.133132 50 1 0 -6.872091 -3.910712 -0.386606 51 1 0 -2.336213 -2.628196 0.650603 52 1 0 -6.404218 -0.214275 -0.795269 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2162116 0.0585131 0.0476993 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3311.7982556870 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93444416 A.U. after 12 cycles Convg = 0.9989D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004007582 RMS 0.000757221 Step number 14 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 7.28D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00177 0.00266 0.00491 0.00705 0.00858 Eigenvalues --- 0.00929 0.01073 0.01322 0.01408 0.01441 Eigenvalues --- 0.01481 0.01736 0.01808 0.01906 0.01911 Eigenvalues --- 0.01931 0.01956 0.02002 0.02053 0.02113 Eigenvalues --- 0.02309 0.02501 0.02505 0.02556 0.02621 Eigenvalues --- 0.02761 0.02810 0.02874 0.03033 0.03183 Eigenvalues --- 0.04436 0.04565 0.04634 0.04926 0.05181 Eigenvalues --- 0.05278 0.05346 0.05389 0.05437 0.05490 Eigenvalues --- 0.05677 0.05720 0.06061 0.07026 0.07038 Eigenvalues --- 0.07151 0.07270 0.07387 0.07400 0.08138 Eigenvalues --- 0.09810 0.11510 0.13529 0.13642 0.14084 Eigenvalues --- 0.14225 0.15370 0.15791 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16020 0.16033 0.16042 0.16397 Eigenvalues --- 0.16582 0.17662 0.17785 0.18384 0.20031 Eigenvalues --- 0.20979 0.21594 0.21710 0.22118 0.22733 Eigenvalues --- 0.23168 0.23514 0.24052 0.24414 0.24662 Eigenvalues --- 0.24913 0.24951 0.24982 0.25000 0.25008 Eigenvalues --- 0.25019 0.25033 0.25376 0.26598 0.26869 Eigenvalues --- 0.27350 0.27856 0.28754 0.33392 0.33568 Eigenvalues --- 0.33862 0.34187 0.34251 0.34290 0.34380 Eigenvalues --- 0.34413 0.34515 0.34531 0.34563 0.34587 Eigenvalues --- 0.34638 0.35266 0.35315 0.35465 0.37929 Eigenvalues --- 0.39698 0.39958 0.40966 0.41065 0.41255 Eigenvalues --- 0.42497 0.42744 0.43363 0.43631 0.43798 Eigenvalues --- 0.44203 0.44251 0.45354 0.47857 0.51138 Eigenvalues --- 0.51378 0.51609 0.52296 0.54112 0.54989 Eigenvalues --- 0.57469 0.59510 0.61239 0.62487 0.64613 Eigenvalues --- 0.66492 0.67364 0.72785 0.77188 0.81972 Eigenvalues --- 0.94663 0.95910 0.96545 0.99939 1.02860 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.76927 0.16822 0.12186 -0.32672 0.26870 DIIS coeff's: -0.06396 0.42877 -0.16451 -0.41362 0.11707 DIIS coeff's: -0.03681 0.13174 Cosine: 0.256 > 0.000 Length: 2.730 GDIIS step was calculated using 12 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.11136668 RMS(Int)= 0.00212546 Iteration 2 RMS(Cart)= 0.00801096 RMS(Int)= 0.00030172 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00030146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03892 0.00049 0.00605 -0.00230 0.00375 3.04267 R2 3.04777 0.00021 0.00620 -0.00189 0.00430 3.05207 R3 3.04164 0.00057 0.00627 -0.00226 0.00401 3.04565 R4 2.79310 0.00004 -0.00071 0.00068 -0.00003 2.79307 R5 2.74942 0.00034 0.00604 -0.00220 0.00383 2.75326 R6 1.83421 0.00090 0.00088 0.00052 0.00141 1.83562 R7 1.83419 0.00101 0.00100 0.00049 0.00149 1.83568 R8 2.67201 0.00226 -0.00311 0.00287 -0.00023 2.67178 R9 1.85660 -0.00054 0.00147 -0.00060 0.00087 1.85747 R10 2.70610 0.00039 0.00823 -0.00433 0.00390 2.71000 R11 1.83551 0.00002 0.00129 -0.00099 0.00030 1.83581 R12 2.67844 -0.00009 0.00166 -0.00212 -0.00046 2.67798 R13 1.84731 -0.00002 0.00160 0.00062 0.00222 1.84953 R14 2.30103 0.00018 0.00020 -0.00030 -0.00010 2.30093 R15 2.29817 -0.00036 -0.00021 -0.00028 -0.00049 2.29768 R16 2.78529 -0.00189 0.00122 -0.00142 -0.00020 2.78509 R17 2.59697 0.00086 0.00149 -0.00161 0.00016 2.59713 R18 2.63785 -0.00401 -0.00502 -0.00029 -0.00508 2.63277 R19 2.66326 0.00121 0.00166 -0.00016 0.00135 2.66461 R20 2.61621 0.00084 -0.00045 0.00135 0.00078 2.61699 R21 1.91601 0.00051 -0.00024 0.00093 0.00068 1.91669 R22 2.61990 -0.00001 -0.00165 0.00203 0.00032 2.62022 R23 2.48536 0.00095 0.00122 -0.00019 0.00114 2.48650 R24 2.45682 0.00117 0.00065 0.00115 0.00160 2.45842 R25 2.58360 0.00121 0.00023 0.00085 0.00077 2.58437 R26 2.90831 -0.00114 0.00679 -0.00716 -0.00037 2.90794 R27 2.92021 -0.00187 0.00423 -0.00253 0.00170 2.92191 R28 2.08355 -0.00088 -0.00002 -0.00112 -0.00115 2.08241 R29 2.87534 0.00120 -0.00695 0.00823 0.00129 2.87663 R30 2.08169 0.00001 -0.00237 0.00239 0.00002 2.08171 R31 2.91372 -0.00072 0.00484 -0.00142 0.00343 2.91715 R32 2.08556 -0.00084 -0.00038 0.00142 0.00103 2.08660 R33 2.06813 0.00004 -0.00029 0.00062 0.00033 2.06847 R34 2.06165 0.00007 0.00124 -0.00112 0.00011 2.06176 R35 2.06109 -0.00071 -0.00047 -0.00080 -0.00127 2.05982 R36 2.05579 0.00071 0.00023 0.00167 0.00190 2.05769 R37 2.85876 -0.00003 -0.00029 -0.00035 -0.00065 2.85811 R38 2.07515 0.00004 -0.00042 0.00063 0.00020 2.07535 R39 2.06838 -0.00011 -0.00003 -0.00065 -0.00069 2.06770 R40 2.06203 0.00023 -0.00050 0.00139 0.00089 2.06292 R41 2.86358 -0.00033 -0.00126 0.00011 -0.00115 2.86243 R42 2.07296 0.00003 -0.00032 0.00042 0.00010 2.07306 R43 2.07081 -0.00008 -0.00013 -0.00021 -0.00034 2.07048 R44 2.06128 0.00008 -0.00029 0.00053 0.00024 2.06151 R45 2.75536 -0.00034 -0.00185 0.00105 -0.00055 2.75481 R46 2.82716 0.00113 0.00389 -0.00078 0.00316 2.83032 R47 2.69041 -0.00083 -0.00049 -0.00139 -0.00190 2.68851 R48 2.64910 -0.00210 -0.00197 -0.00197 -0.00386 2.64524 R49 2.65752 0.00036 0.00003 0.00091 0.00094 2.65846 R50 2.68869 0.00083 0.00196 0.00023 0.00211 2.69080 R51 2.63972 -0.00015 0.00094 -0.00046 0.00048 2.64019 R52 2.62077 0.00044 0.00241 -0.00110 0.00122 2.62199 R53 2.04694 0.00026 -0.00081 0.00097 0.00015 2.04710 R54 2.05243 0.00013 -0.00086 0.00087 0.00001 2.05244 A1 1.76600 -0.00006 0.00300 -0.00314 0.00071 1.76670 A2 1.77496 0.00026 0.00235 -0.00088 0.00238 1.77734 A3 2.04049 0.00004 -0.00300 0.00202 -0.00115 2.03934 A4 1.77853 0.00032 0.00198 -0.00044 0.00241 1.78095 A5 2.02894 -0.00014 -0.00167 0.00002 -0.00184 2.02710 A6 2.03142 -0.00031 -0.00295 0.00159 -0.00151 2.02991 A7 2.07034 0.00028 -0.00440 0.00213 -0.00227 2.06808 A8 1.93296 0.00006 0.00139 -0.00268 -0.00129 1.93167 A9 1.93137 0.00019 0.00311 -0.00224 0.00087 1.93224 A10 1.93690 -0.00144 0.00325 0.00190 0.00515 1.94206 A11 1.86805 -0.00075 0.00046 -0.00349 -0.00302 1.86502 A12 1.87476 -0.00175 -0.00640 -0.00623 -0.01263 1.86213 A13 2.03708 -0.00134 0.00707 -0.00172 0.00598 2.04306 A14 2.13909 0.00028 -0.00733 0.00147 -0.00525 2.13384 A15 2.10698 0.00106 -0.00363 0.00021 -0.00073 2.10626 A16 2.23457 -0.00005 -0.00263 0.00151 -0.00109 2.23347 A17 2.01602 -0.00010 -0.00018 -0.00025 -0.00044 2.01558 A18 2.03223 0.00015 0.00277 -0.00129 0.00147 2.03370 A19 2.08613 -0.00003 0.00324 -0.00335 0.00039 2.08652 A20 2.06339 -0.00011 0.00221 -0.00165 0.00098 2.06437 A21 1.88870 0.00125 -0.00731 -0.00714 -0.01446 1.87424 A22 1.95891 0.00095 0.00422 0.00438 0.00786 1.96677 A23 1.89155 -0.00001 0.00346 0.00761 0.01122 1.90277 A24 1.95750 -0.00334 -0.00277 -0.00671 -0.00931 1.94819 A25 1.87819 0.00095 0.00039 0.01186 0.01252 1.89071 A26 1.88633 0.00028 0.00199 -0.00900 -0.00670 1.87963 A27 1.88407 -0.00106 0.00281 0.00596 0.00869 1.89276 A28 1.91435 0.00134 0.00146 0.00237 0.00372 1.91807 A29 1.92210 -0.00020 -0.00345 0.00200 -0.00149 1.92060 A30 1.95011 -0.00000 -0.00199 -0.00005 -0.00208 1.94803 A31 1.90607 -0.00031 0.00319 -0.01392 -0.01072 1.89535 A32 1.88733 0.00022 -0.00199 0.00355 0.00166 1.88900 A33 1.97902 -0.00122 -0.00073 -0.00797 -0.00901 1.97001 A34 1.86865 -0.00005 -0.00265 -0.00595 -0.00870 1.85995 A35 1.93254 0.00043 -0.00059 0.00955 0.00909 1.94164 A36 1.92039 0.00139 0.00426 0.00613 0.01003 1.93042 A37 1.87734 -0.00113 -0.00115 -0.00756 -0.00853 1.86881 A38 1.88413 0.00071 0.00121 0.00678 0.00829 1.89242 A39 1.84196 0.00060 0.00699 -0.00294 0.00403 1.84599 A40 1.89775 0.00000 -0.00301 0.00276 -0.00036 1.89739 A41 1.92641 -0.00078 0.00338 -0.00832 -0.00503 1.92138 A42 1.93802 0.00039 0.00006 0.00370 0.00403 1.94205 A43 1.93294 -0.00003 -0.00832 0.00411 -0.00396 1.92898 A44 1.92494 -0.00017 0.00060 0.00041 0.00133 1.92627 A45 1.98435 -0.00255 -0.00078 -0.00071 -0.00152 1.98283 A46 1.85560 -0.00035 -0.00273 -0.00109 -0.00383 1.85177 A47 1.89751 0.00175 -0.00207 -0.00121 -0.00321 1.89430 A48 1.91925 0.00200 0.00835 0.00243 0.01082 1.93006 A49 1.91099 -0.00043 -0.00198 -0.00113 -0.00315 1.90785 A50 1.89361 -0.00035 -0.00114 0.00185 0.00088 1.89448 A51 1.92821 0.00023 -0.00111 0.00181 0.00070 1.92891 A52 1.93101 0.00012 -0.00028 0.00127 0.00099 1.93199 A53 1.97778 -0.00047 0.00141 -0.00430 -0.00290 1.97489 A54 1.86762 0.00007 0.00078 0.00087 0.00165 1.86928 A55 1.87375 -0.00002 0.00028 -0.00087 -0.00059 1.87316 A56 1.88105 0.00009 -0.00107 0.00142 0.00034 1.88138 A57 1.93357 -0.00011 -0.00077 0.00033 -0.00045 1.93312 A58 1.93027 0.00006 -0.00069 0.00093 0.00024 1.93051 A59 1.97902 -0.00017 0.00131 -0.00252 -0.00122 1.97780 A60 1.86826 0.00004 0.00079 -0.00014 0.00065 1.86891 A61 1.87132 0.00008 -0.00007 -0.00000 -0.00007 1.87125 A62 1.87668 0.00012 -0.00053 0.00151 0.00097 1.87766 A63 2.08713 0.00067 0.00271 -0.00014 0.00257 2.08970 A64 2.14324 -0.00051 -0.00293 0.00026 -0.00267 2.14057 A65 2.05274 -0.00015 -0.00013 0.00017 0.00014 2.05288 A66 2.06621 -0.00004 0.00486 -0.00208 0.00187 2.06807 A67 2.03175 -0.00046 -0.00143 -0.00070 -0.00133 2.03042 A68 2.18471 0.00051 -0.00345 0.00330 -0.00024 2.18447 A69 2.14531 -0.00004 -0.00029 0.00021 -0.00018 2.14513 A70 2.17430 0.00007 -0.00107 0.00102 -0.00015 2.17414 A71 1.96358 -0.00003 0.00133 -0.00122 0.00031 1.96389 A72 2.16609 -0.00063 -0.00297 0.00118 -0.00142 2.16468 A73 2.07358 0.00087 0.00271 -0.00019 0.00190 2.07547 A74 2.04346 -0.00025 0.00033 -0.00095 -0.00050 2.04295 A75 2.05241 0.00064 0.00047 0.00075 0.00205 2.05446 A76 2.15919 -0.00178 -0.00167 -0.00406 -0.00641 2.15278 A77 2.07157 0.00114 0.00128 0.00327 0.00437 2.07594 A78 2.13529 -0.00045 -0.00359 0.00016 -0.00311 2.13218 A79 2.07062 0.00073 0.00302 0.00126 0.00395 2.07457 A80 2.07724 -0.00028 0.00052 -0.00145 -0.00091 2.07633 A81 2.14619 -0.00076 0.00245 -0.00599 -0.00361 2.14258 A82 2.03924 0.00082 -0.00233 0.00541 0.00301 2.04225 A83 2.09719 -0.00007 -0.00010 0.00055 0.00045 2.09765 A84 2.16101 -0.00056 0.00131 -0.00443 -0.00313 2.15789 A85 2.05949 0.00076 -0.00130 0.00372 0.00241 2.06190 A86 2.06226 -0.00020 -0.00006 0.00066 0.00052 2.06279 A87 2.11950 -0.00020 -0.00066 -0.00226 -0.00288 2.11662 A88 2.09260 -0.00024 -0.00146 -0.00124 -0.00299 2.08961 A89 2.06967 0.00043 0.00161 0.00352 0.00482 2.07448 A90 2.13800 -0.00040 -0.00140 -0.00065 -0.00202 2.13598 A91 2.03794 -0.00020 -0.00068 -0.00010 -0.00082 2.03712 A92 2.10721 0.00060 0.00208 0.00077 0.00281 2.11001 D1 3.13064 -0.00046 -0.00149 -0.01572 -0.01657 3.11408 D2 -1.32324 -0.00007 0.00466 -0.01725 -0.01322 -1.33646 D3 0.90888 -0.00025 0.00054 -0.01455 -0.01403 0.89486 D4 -1.49749 -0.00068 0.00603 -0.03734 -0.03199 -1.52948 D5 2.95923 -0.00101 -0.00053 -0.03546 -0.03532 2.92391 D6 0.73180 -0.00077 0.00310 -0.03718 -0.03407 0.69773 D7 2.73637 -0.00022 -0.00415 -0.01101 -0.01455 2.72182 D8 -1.72739 -0.00012 0.00278 -0.01468 -0.01251 -1.73990 D9 0.49844 -0.00026 -0.00001 -0.01397 -0.01397 0.48447 D10 3.11529 -0.00043 0.00337 -0.01281 -0.00940 3.10590 D11 -1.08757 0.00035 0.00616 -0.00867 -0.00265 -1.09022 D12 1.02607 -0.00034 0.00711 -0.01157 -0.00435 1.02172 D13 1.91677 -0.00296 0.02580 -0.02901 -0.00327 1.91350 D14 -0.25261 -0.00025 0.03133 -0.01829 0.01364 -0.23897 D15 -2.33447 -0.00118 0.02495 -0.01477 0.00965 -2.32482 D16 -3.08504 -0.00017 -0.01136 0.02395 0.01255 -3.07249 D17 -0.95651 -0.00002 -0.01129 0.02903 0.01776 -0.93875 D18 1.11861 0.00095 -0.01491 0.03607 0.02119 1.13980 D19 -0.69315 0.00072 0.00733 -0.13439 -0.12675 -0.81989 D20 -2.81449 -0.00023 0.00571 -0.13296 -0.12776 -2.94224 D21 1.41889 -0.00128 0.00509 -0.14278 -0.13749 1.28140 D22 -1.41788 -0.00127 -0.03895 0.02182 -0.01713 -1.43501 D23 0.69627 -0.00056 -0.03080 0.02367 -0.00718 0.68909 D24 2.73183 -0.00027 -0.03423 0.02465 -0.00974 2.72209 D25 1.71482 -0.00130 -0.03369 0.01676 -0.01679 1.69803 D26 -2.45422 -0.00059 -0.02554 0.01860 -0.00684 -2.46106 D27 -0.41866 -0.00030 -0.02896 0.01959 -0.00940 -0.42806 D28 0.11101 -0.00018 0.02165 0.00939 0.03117 0.14218 D29 -2.99770 -0.00039 0.02603 -0.00714 0.01989 -2.97780 D30 -3.02186 -0.00015 0.01685 0.01435 0.03086 -2.99100 D31 0.15262 -0.00036 0.02123 -0.00218 0.01959 0.17220 D32 3.00256 0.00027 -0.02642 0.00077 -0.02504 2.97752 D33 -0.13316 -0.00003 -0.04493 0.00944 -0.03483 -0.16799 D34 -0.14827 0.00023 -0.02038 -0.00450 -0.02466 -0.17294 D35 2.99919 -0.00007 -0.03890 0.00417 -0.03444 2.96474 D36 3.08579 0.00066 -0.00889 0.01536 0.00644 3.09223 D37 -0.04372 -0.00016 -0.00298 -0.01073 -0.01379 -0.05751 D38 -0.02528 0.00055 -0.00779 0.01648 0.00876 -0.01652 D39 3.12840 -0.00027 -0.00188 -0.00961 -0.01147 3.11692 D40 -3.13054 0.00011 -0.00138 0.00909 0.00790 -3.12264 D41 0.01195 0.00003 -0.00376 0.00358 -0.00014 0.01181 D42 -0.01972 0.00021 -0.00255 0.00798 0.00554 -0.01418 D43 3.12278 0.00013 -0.00493 0.00246 -0.00250 3.12027 D44 -3.09751 -0.00061 0.01237 -0.01939 -0.00699 -3.10450 D45 0.03158 0.00025 0.00623 0.00760 0.01391 0.04549 D46 -3.09689 -0.00042 0.00284 -0.01640 -0.01315 -3.11004 D47 0.00867 -0.00021 -0.00262 0.00162 -0.00081 0.00786 D48 -0.02980 -0.00001 -0.01278 -0.00232 -0.01560 -0.04539 D49 3.12384 0.00007 -0.00752 -0.00547 -0.01337 3.11047 D50 0.03598 -0.00005 0.01540 -0.00498 0.01026 0.04623 D51 -3.09623 0.00004 0.01809 -0.00155 0.01659 -3.07964 D52 3.00802 0.00141 0.05034 0.01461 0.06471 3.07273 D53 0.90171 0.00044 0.04815 0.00780 0.05564 0.95735 D54 -1.18547 0.00037 0.04947 0.01255 0.06182 -1.12365 D55 -1.10494 0.00126 0.04732 0.01052 0.05832 -1.04662 D56 3.07193 0.00029 0.04513 0.00372 0.04925 3.12118 D57 0.98475 0.00022 0.04645 0.00846 0.05543 1.04018 D58 0.96744 0.00026 0.04965 0.00311 0.05256 1.02000 D59 -1.13888 -0.00071 0.04746 -0.00369 0.04349 -1.09539 D60 3.05713 -0.00078 0.04878 0.00105 0.04967 3.10680 D61 -3.02579 -0.00133 0.04804 0.02124 0.06932 -2.95647 D62 -0.93369 -0.00122 0.04660 0.01265 0.05923 -0.87445 D63 1.11456 -0.00026 0.04990 0.01975 0.06968 1.18423 D64 1.12670 -0.00120 0.05678 0.03231 0.08926 1.21596 D65 -3.06438 -0.00109 0.05535 0.02371 0.07918 -2.98520 D66 -1.01614 -0.00013 0.05865 0.03081 0.08963 -0.92651 D67 -0.94087 -0.00057 0.05632 0.02744 0.08360 -0.85727 D68 1.15124 -0.00046 0.05488 0.01884 0.07352 1.22476 D69 -3.08371 0.00049 0.05818 0.02594 0.08397 -2.99974 D70 0.94093 0.00095 0.02462 0.02279 0.04741 0.98834 D71 -1.11248 0.00040 0.02422 0.01930 0.04339 -1.06909 D72 3.02583 0.00036 0.02824 0.01330 0.04166 3.06750 D73 3.02949 0.00052 0.02767 0.03178 0.05945 3.08894 D74 0.97609 -0.00004 0.02728 0.02830 0.05543 1.03152 D75 -1.16879 -0.00007 0.03130 0.02229 0.05370 -1.11508 D76 -1.15550 0.00028 0.02917 0.01683 0.04602 -1.10948 D77 3.07428 -0.00028 0.02878 0.01334 0.04200 3.11628 D78 0.92940 -0.00031 0.03280 0.00734 0.04028 0.96968 D79 -1.62560 -0.00170 -0.07922 -0.02513 -0.10425 -1.72985 D80 2.57942 -0.00098 -0.08101 -0.02498 -0.10599 2.47343 D81 0.50041 -0.00151 -0.08373 -0.02802 -0.11172 0.38869 D82 2.49972 -0.00102 -0.07839 -0.01527 -0.09370 2.40603 D83 0.42156 -0.00031 -0.08018 -0.01512 -0.09543 0.32612 D84 -1.65746 -0.00083 -0.08289 -0.01816 -0.10116 -1.75862 D85 0.45571 -0.00084 -0.08049 -0.01349 -0.09387 0.36183 D86 -1.62246 -0.00012 -0.08228 -0.01334 -0.09561 -1.71807 D87 2.58171 -0.00065 -0.08499 -0.01638 -0.10134 2.48037 D88 1.65476 -0.00069 0.01991 -0.10434 -0.08444 1.57032 D89 -1.45087 -0.00069 0.02341 -0.10343 -0.08002 -1.53088 D90 -2.56348 -0.00038 0.02000 -0.10132 -0.08132 -2.64480 D91 0.61409 -0.00039 0.02350 -0.10041 -0.07690 0.53718 D92 -0.44863 -0.00051 0.01938 -0.10157 -0.08219 -0.53083 D93 2.72893 -0.00051 0.02288 -0.10066 -0.07777 2.65115 D94 -1.93668 0.00031 -0.00838 0.04503 0.03666 -1.90002 D95 1.17338 0.00024 -0.01299 0.04299 0.02999 1.20337 D96 2.27784 0.00029 -0.00843 0.04440 0.03598 2.31383 D97 -0.89529 0.00022 -0.01304 0.04236 0.02932 -0.86597 D98 0.16832 0.00022 -0.00813 0.04352 0.03539 0.20371 D99 -3.00481 0.00015 -0.01274 0.04148 0.02873 -2.97609 D100 -0.06366 0.00036 -0.00511 0.00594 0.00103 -0.06263 D101 3.06608 0.00029 -0.01032 0.00904 -0.00114 3.06494 D102 3.11333 0.00015 0.00042 -0.01173 -0.01113 3.10220 D103 -0.04011 0.00007 -0.00479 -0.00863 -0.01330 -0.05342 D104 0.01752 -0.00015 -0.00046 0.00293 0.00254 0.02006 D105 -3.11287 -0.00007 0.00441 -0.00001 0.00462 -3.10825 D106 -3.12499 -0.00007 0.00197 0.00855 0.01074 -3.11425 D107 0.02780 0.00002 0.00684 0.00561 0.01282 0.04062 D108 0.05109 -0.00005 0.00098 0.00832 0.00955 0.06065 D109 -3.09991 -0.00014 -0.00171 0.00489 0.00324 -3.09667 D110 -3.09606 0.00022 0.01837 0.00008 0.01885 -3.07721 D111 0.03611 0.00013 0.01568 -0.00334 0.01254 0.04865 D112 3.10934 0.00016 0.00594 -0.00678 -0.00087 3.10846 D113 -0.09035 0.00001 -0.01310 -0.00621 -0.01915 -0.10950 D114 -0.02633 -0.00014 -0.01262 0.00198 -0.01076 -0.03709 D115 3.05717 -0.00029 -0.03167 0.00255 -0.02904 3.02813 D116 3.11408 -0.00013 -0.00995 -0.00176 -0.01198 3.10210 D117 -0.01773 -0.00010 -0.00464 -0.00373 -0.00859 -0.02632 D118 -0.01845 -0.00003 -0.00738 0.00154 -0.00584 -0.02429 D119 3.13293 -0.00001 -0.00208 -0.00042 -0.00245 3.13048 D120 0.02576 -0.00007 0.00688 -0.00430 0.00258 0.02834 D121 -3.08425 -0.00001 0.01143 -0.00231 0.00921 -3.07503 D122 3.13023 -0.00005 0.00325 -0.00514 -0.00193 3.12830 D123 0.02022 0.00001 0.00780 -0.00315 0.00471 0.02493 D124 3.10463 0.00005 -0.00259 0.00025 -0.00232 3.10231 D125 0.02040 0.00021 0.01611 -0.00016 0.01605 0.03644 D126 -0.00206 0.00006 0.00075 0.00127 0.00207 0.00001 D127 -3.08629 0.00023 0.01945 0.00086 0.02044 -3.06586 D128 -3.12169 0.00006 -0.00012 0.00379 0.00365 -3.11804 D129 0.00974 0.00003 -0.00567 0.00582 0.00010 0.00984 D130 -0.00982 -0.00001 -0.00439 0.00176 -0.00271 -0.01254 D131 3.12161 -0.00004 -0.00995 0.00380 -0.00627 3.11534 Item Value Threshold Converged? Maximum Force 0.004008 0.002500 NO RMS Force 0.000757 0.001667 YES Maximum Displacement 0.523151 0.010000 NO RMS Displacement 0.110658 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.599066 -0.368388 -0.288656 2 8 0 5.050291 -0.709364 -0.567018 3 8 0 7.287513 -0.899880 -1.649560 4 8 0 6.628681 1.229288 -0.498633 5 8 0 1.653282 0.749360 1.360726 6 8 0 2.733876 -2.167050 -0.508181 7 8 0 0.056448 -2.343995 0.088726 8 8 0 7.177282 -0.873876 0.974166 9 8 0 0.342221 3.980358 0.314027 10 8 0 -4.073930 4.219597 -0.793488 11 7 0 -2.077186 0.081378 0.595020 12 7 0 -1.872429 4.062870 -0.198048 13 7 0 -0.822519 2.019262 0.469076 14 7 0 -4.317372 1.438142 -0.396941 15 6 0 1.588242 -0.590555 0.914236 16 6 0 2.720288 -0.789760 -0.108869 17 6 0 0.209365 -0.953632 0.316209 18 6 0 4.074193 -0.405075 0.470950 19 6 0 -0.925729 -0.537168 1.275944 20 6 0 -4.448483 -4.225902 0.126220 21 6 0 -6.945664 -2.650906 -0.756959 22 6 0 -0.708769 3.375486 0.203998 23 6 0 -1.978983 1.417792 0.289770 24 6 0 -3.133992 3.540181 -0.428425 25 6 0 -3.195854 2.063247 -0.187448 26 6 0 -3.218837 -0.642684 0.258296 27 6 0 -4.349390 0.083978 -0.208488 28 6 0 -4.481763 -2.716238 0.040779 29 6 0 -5.632996 -1.993691 -0.383608 30 6 0 -3.301538 -2.036832 0.352947 31 6 0 -5.534002 -0.614965 -0.503879 32 1 0 7.371990 1.625612 -0.014862 33 1 0 7.512603 -1.841851 -1.574858 34 1 0 0.895327 1.275398 1.021695 35 1 0 3.493671 -2.280495 -1.102816 36 1 0 0.870334 -2.646095 -0.363195 37 1 0 -1.757303 5.057187 -0.361816 38 1 0 1.770543 -1.262883 1.768090 39 1 0 2.523193 -0.145847 -0.980669 40 1 0 0.101550 -0.380512 -0.621408 41 1 0 4.309236 -0.999866 1.359260 42 1 0 4.099849 0.659368 0.708998 43 1 0 -0.568372 0.199733 1.995244 44 1 0 -1.275358 -1.412329 1.821396 45 1 0 -4.111671 -4.657997 -0.825598 46 1 0 -3.743534 -4.554185 0.895962 47 1 0 -5.421441 -4.664352 0.356040 48 1 0 -7.116867 -2.590537 -1.838850 49 1 0 -7.784362 -2.141572 -0.269505 50 1 0 -6.994777 -3.705093 -0.480638 51 1 0 -2.418417 -2.611446 0.604753 52 1 0 -6.377469 -0.023138 -0.847287 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2175708 0.0594232 0.0485103 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3320.4552633826 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93501484 A.U. after 12 cycles Convg = 0.8842D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004915088 RMS 0.000896827 Step number 15 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 5.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00173 0.00280 0.00499 0.00753 0.00869 Eigenvalues --- 0.00929 0.01009 0.01322 0.01336 0.01440 Eigenvalues --- 0.01468 0.01592 0.01803 0.01881 0.01912 Eigenvalues --- 0.01924 0.01945 0.02006 0.02060 0.02098 Eigenvalues --- 0.02289 0.02501 0.02505 0.02546 0.02617 Eigenvalues --- 0.02757 0.02810 0.02883 0.03047 0.03404 Eigenvalues --- 0.04436 0.04558 0.04576 0.04885 0.05167 Eigenvalues --- 0.05287 0.05373 0.05381 0.05426 0.05488 Eigenvalues --- 0.05663 0.06051 0.06237 0.07047 0.07048 Eigenvalues --- 0.07136 0.07226 0.07386 0.07390 0.07857 Eigenvalues --- 0.09811 0.11541 0.13260 0.13658 0.14091 Eigenvalues --- 0.14247 0.15339 0.15776 0.15921 0.15993 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16005 0.16036 0.16075 0.16383 Eigenvalues --- 0.16609 0.17558 0.17683 0.18092 0.20128 Eigenvalues --- 0.20604 0.21600 0.21704 0.22109 0.22768 Eigenvalues --- 0.23296 0.23509 0.24065 0.24402 0.24550 Eigenvalues --- 0.24863 0.24919 0.24953 0.24976 0.25005 Eigenvalues --- 0.25014 0.25022 0.25177 0.26703 0.26823 Eigenvalues --- 0.27346 0.27898 0.28779 0.33408 0.33701 Eigenvalues --- 0.33976 0.34192 0.34260 0.34287 0.34395 Eigenvalues --- 0.34422 0.34515 0.34535 0.34562 0.34587 Eigenvalues --- 0.34639 0.35283 0.35378 0.35524 0.37692 Eigenvalues --- 0.39328 0.40277 0.40856 0.41067 0.41284 Eigenvalues --- 0.42527 0.42946 0.43432 0.43558 0.43979 Eigenvalues --- 0.44214 0.44525 0.45516 0.48356 0.50565 Eigenvalues --- 0.51340 0.51589 0.52278 0.53841 0.55700 Eigenvalues --- 0.57361 0.59580 0.61237 0.62496 0.64609 Eigenvalues --- 0.66500 0.67355 0.72375 0.77187 0.81954 Eigenvalues --- 0.94662 0.95921 0.96507 0.99938 1.02850 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.419 < 0.490 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.57817 0.30632 0.34840 0.24697 -0.39810 DIIS coeff's: 0.18044 -0.26220 Cosine: 0.765 > 0.560 Length: 1.024 GDIIS step was calculated using 7 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.11665199 RMS(Int)= 0.00641915 Iteration 2 RMS(Cart)= 0.00736841 RMS(Int)= 0.00020110 Iteration 3 RMS(Cart)= 0.00018010 RMS(Int)= 0.00008795 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008795 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04267 -0.00148 -0.00554 -0.00213 -0.00766 3.03500 R2 3.05207 -0.00142 -0.00534 -0.00217 -0.00751 3.04456 R3 3.04565 -0.00111 -0.00568 -0.00235 -0.00803 3.03761 R4 2.79307 0.00038 -0.00025 0.00043 0.00018 2.79325 R5 2.75326 -0.00026 -0.00481 0.00056 -0.00425 2.74901 R6 1.83562 0.00012 -0.00327 0.00182 -0.00144 1.83418 R7 1.83568 0.00017 -0.00350 0.00205 -0.00145 1.83423 R8 2.67178 0.00048 -0.00065 0.00029 -0.00036 2.67141 R9 1.85747 0.00073 0.00362 -0.00084 0.00278 1.86025 R10 2.71000 -0.00049 -0.00230 0.00163 -0.00067 2.70934 R11 1.83581 -0.00014 0.00001 0.00005 0.00006 1.83587 R12 2.67798 0.00037 0.00230 -0.00491 -0.00261 2.67537 R13 1.84953 -0.00111 0.00029 0.00031 0.00060 1.85013 R14 2.30093 -0.00056 0.00054 -0.00086 -0.00032 2.30061 R15 2.29768 -0.00029 0.00108 -0.00110 -0.00002 2.29765 R16 2.78509 0.00087 -0.00202 0.00064 -0.00138 2.78371 R17 2.59713 0.00130 -0.00276 0.00209 -0.00064 2.59649 R18 2.63277 -0.00123 0.00033 -0.00126 -0.00093 2.63185 R19 2.66461 0.00003 -0.00466 0.00146 -0.00323 2.66138 R20 2.61699 0.00014 -0.00221 0.00174 -0.00047 2.61652 R21 1.91669 0.00018 -0.00265 0.00194 -0.00070 1.91599 R22 2.62022 0.00079 -0.00206 0.00286 0.00079 2.62101 R23 2.48650 -0.00014 0.00118 0.00081 0.00200 2.48849 R24 2.45842 -0.00010 -0.00014 0.00054 0.00038 2.45880 R25 2.58437 -0.00012 -0.00226 0.00112 -0.00116 2.58320 R26 2.90794 -0.00101 0.00008 -0.00404 -0.00396 2.90398 R27 2.92191 0.00051 -0.00105 0.00854 0.00749 2.92941 R28 2.08241 -0.00055 0.00120 -0.00175 -0.00055 2.08186 R29 2.87663 -0.00063 0.00049 -0.00143 -0.00094 2.87569 R30 2.08171 -0.00025 0.00126 -0.00244 -0.00117 2.08054 R31 2.91715 0.00030 -0.00089 0.00066 -0.00023 2.91692 R32 2.08660 -0.00102 0.00159 -0.00109 0.00051 2.08711 R33 2.06847 -0.00012 0.00008 0.00046 0.00054 2.06901 R34 2.06176 0.00011 -0.00055 0.00112 0.00057 2.06233 R35 2.05982 -0.00028 0.00034 -0.00026 0.00008 2.05990 R36 2.05769 -0.00004 0.00037 -0.00260 -0.00224 2.05545 R37 2.85811 -0.00006 -0.00101 -0.00025 -0.00126 2.85685 R38 2.07535 0.00008 -0.00006 0.00084 0.00078 2.07613 R39 2.06770 -0.00014 -0.00017 -0.00102 -0.00120 2.06650 R40 2.06292 0.00037 -0.00022 0.00185 0.00164 2.06456 R41 2.86243 -0.00019 -0.00031 -0.00049 -0.00080 2.86163 R42 2.07306 0.00011 -0.00010 0.00055 0.00044 2.07350 R43 2.07048 -0.00007 -0.00001 -0.00057 -0.00058 2.06990 R44 2.06151 0.00013 -0.00015 0.00068 0.00054 2.06205 R45 2.75481 0.00039 -0.00096 0.00043 -0.00050 2.75431 R46 2.83032 0.00007 -0.00589 0.00151 -0.00436 2.82596 R47 2.68851 -0.00053 -0.00026 -0.00096 -0.00122 2.68730 R48 2.64524 0.00037 0.00088 -0.00024 0.00064 2.64588 R49 2.65846 0.00016 -0.00062 0.00223 0.00162 2.66008 R50 2.69080 0.00001 -0.00060 0.00147 0.00085 2.69165 R51 2.64019 -0.00050 0.00062 -0.00251 -0.00189 2.63830 R52 2.62199 -0.00040 0.00098 -0.00252 -0.00154 2.62045 R53 2.04710 0.00043 -0.00064 -0.00083 -0.00147 2.04563 R54 2.05244 0.00013 -0.00193 0.00143 -0.00050 2.05195 A1 1.76670 -0.00017 0.00190 -0.00087 0.00100 1.76770 A2 1.77734 -0.00022 0.00107 0.00118 0.00222 1.77957 A3 2.03934 0.00039 -0.00097 0.00053 -0.00044 2.03890 A4 1.78095 -0.00001 0.00134 0.00227 0.00358 1.78453 A5 2.02710 -0.00006 -0.00191 -0.00159 -0.00350 2.02359 A6 2.02991 0.00001 -0.00059 -0.00106 -0.00164 2.02827 A7 2.06808 0.00017 0.00325 0.00074 0.00399 2.07207 A8 1.93167 -0.00042 0.00173 -0.00426 -0.00253 1.92914 A9 1.93224 -0.00033 0.00286 -0.00293 -0.00007 1.93217 A10 1.94206 -0.00165 0.00089 -0.00034 0.00055 1.94261 A11 1.86502 -0.00004 0.00122 0.00023 0.00145 1.86648 A12 1.86213 -0.00074 0.00622 -0.02529 -0.01906 1.84306 A13 2.04306 0.00316 0.00651 0.00022 0.00655 2.04961 A14 2.13384 -0.00279 -0.00615 -0.00167 -0.00799 2.12584 A15 2.10626 -0.00037 -0.00012 0.00152 0.00139 2.10765 A16 2.23347 0.00014 -0.00137 0.00098 -0.00038 2.23309 A17 2.01558 -0.00011 0.00147 -0.00134 0.00013 2.01571 A18 2.03370 -0.00002 -0.00009 0.00036 0.00027 2.03397 A19 2.08652 0.00054 0.00162 0.00046 0.00212 2.08864 A20 2.06437 -0.00027 0.00144 -0.00029 0.00119 2.06556 A21 1.87424 0.00168 -0.00563 -0.01065 -0.01607 1.85817 A22 1.96677 0.00335 0.00033 0.01567 0.01598 1.98275 A23 1.90277 -0.00120 -0.00024 0.00176 0.00189 1.90466 A24 1.94819 -0.00492 0.00940 -0.01489 -0.00551 1.94268 A25 1.89071 0.00095 -0.00100 0.01762 0.01681 1.90752 A26 1.87963 0.00011 -0.00341 -0.00866 -0.01224 1.86740 A27 1.89276 -0.00163 0.00733 0.00692 0.01433 1.90709 A28 1.91807 0.00089 -0.00408 0.00200 -0.00212 1.91595 A29 1.92060 0.00006 0.00348 -0.00220 0.00146 1.92206 A30 1.94803 0.00088 -0.00226 0.00060 -0.00183 1.94620 A31 1.89535 -0.00005 -0.00156 -0.01029 -0.01202 1.88333 A32 1.88900 -0.00015 -0.00250 0.00270 -0.00007 1.88893 A33 1.97001 -0.00389 0.00374 -0.01240 -0.00877 1.96125 A34 1.85995 -0.00024 -0.00730 -0.01689 -0.02412 1.83583 A35 1.94164 0.00022 0.00142 0.00623 0.00781 1.94945 A36 1.93042 0.00423 0.00058 0.01202 0.01209 1.94251 A37 1.86881 0.00043 0.00486 -0.00009 0.00455 1.87336 A38 1.89242 -0.00059 -0.00320 0.01253 0.00931 1.90172 A39 1.84599 -0.00056 -0.00100 0.00391 0.00292 1.84890 A40 1.89739 0.00015 0.00072 -0.00379 -0.00305 1.89433 A41 1.92138 0.00029 0.00309 0.00174 0.00484 1.92622 A42 1.94205 0.00000 -0.00228 0.00014 -0.00214 1.93991 A43 1.92898 0.00020 -0.00045 -0.00417 -0.00464 1.92434 A44 1.92627 -0.00009 -0.00001 0.00223 0.00220 1.92846 A45 1.98283 0.00078 0.00086 0.00007 0.00075 1.98357 A46 1.85177 0.00053 0.00590 0.00500 0.01067 1.86244 A47 1.89430 -0.00058 -0.00295 -0.00193 -0.00495 1.88936 A48 1.93006 0.00070 0.00066 0.01419 0.01473 1.94479 A49 1.90785 -0.00144 -0.00166 -0.01723 -0.01882 1.88903 A50 1.89448 0.00002 -0.00287 0.00042 -0.00230 1.89218 A51 1.92891 0.00040 -0.00118 0.00395 0.00276 1.93168 A52 1.93199 0.00004 -0.00037 0.00209 0.00172 1.93371 A53 1.97489 -0.00046 0.00222 -0.00757 -0.00535 1.96953 A54 1.86928 0.00006 -0.00065 0.00318 0.00252 1.87180 A55 1.87316 -0.00015 -0.00018 -0.00223 -0.00241 1.87075 A56 1.88138 0.00014 0.00004 0.00094 0.00099 1.88237 A57 1.93312 0.00006 0.00069 -0.00049 0.00020 1.93332 A58 1.93051 0.00008 -0.00060 0.00112 0.00052 1.93103 A59 1.97780 -0.00025 0.00101 -0.00334 -0.00233 1.97547 A60 1.86891 -0.00004 0.00024 0.00024 0.00048 1.86939 A61 1.87125 0.00005 -0.00041 -0.00020 -0.00061 1.87064 A62 1.87766 0.00011 -0.00100 0.00290 0.00190 1.87956 A63 2.08970 -0.00003 0.00034 0.00151 0.00191 2.09161 A64 2.14057 0.00039 -0.00056 -0.00081 -0.00131 2.13926 A65 2.05288 -0.00036 0.00006 -0.00080 -0.00069 2.05220 A66 2.06807 0.00102 0.00334 0.00042 0.00365 2.07172 A67 2.03042 -0.00041 -0.00029 0.00099 0.00077 2.03119 A68 2.18447 -0.00062 -0.00314 -0.00114 -0.00429 2.18018 A69 2.14513 0.00012 -0.00181 0.00045 -0.00138 2.14375 A70 2.17414 -0.00004 -0.00087 0.00132 0.00043 2.17458 A71 1.96389 -0.00008 0.00268 -0.00180 0.00093 1.96482 A72 2.16468 0.00032 -0.00077 -0.00047 -0.00124 2.16344 A73 2.07547 -0.00073 0.00056 -0.00158 -0.00109 2.07438 A74 2.04295 0.00041 0.00020 0.00210 0.00235 2.04530 A75 2.05446 0.00083 -0.00010 0.00032 0.00029 2.05474 A76 2.15278 -0.00077 -0.00359 0.00425 0.00062 2.15340 A77 2.07594 -0.00006 0.00364 -0.00462 -0.00097 2.07498 A78 2.13218 -0.00000 -0.00154 0.00157 0.00005 2.13223 A79 2.07457 -0.00007 0.00363 -0.00483 -0.00122 2.07335 A80 2.07633 0.00007 -0.00211 0.00325 0.00116 2.07749 A81 2.14258 -0.00111 0.00224 -0.00960 -0.00737 2.13521 A82 2.04225 0.00111 -0.00101 0.00755 0.00654 2.04879 A83 2.09765 0.00001 -0.00121 0.00196 0.00074 2.09838 A84 2.15789 -0.00081 0.00035 -0.00565 -0.00531 2.15257 A85 2.06190 0.00075 -0.00288 0.00804 0.00515 2.06705 A86 2.06279 0.00007 0.00260 -0.00278 -0.00018 2.06261 A87 2.11662 -0.00001 -0.00216 0.00224 0.00013 2.11675 A88 2.08961 0.00019 -0.00369 0.00829 0.00464 2.09425 A89 2.07448 -0.00016 0.00598 -0.01061 -0.00460 2.06988 A90 2.13598 -0.00007 -0.00082 -0.00013 -0.00092 2.13506 A91 2.03712 -0.00009 0.00272 -0.00312 -0.00041 2.03671 A92 2.11001 0.00016 -0.00190 0.00323 0.00132 2.11133 D1 3.11408 -0.00012 -0.00365 -0.02388 -0.02754 3.08653 D2 -1.33646 -0.00023 -0.00153 -0.02141 -0.02291 -1.35937 D3 0.89486 -0.00015 -0.00206 -0.02148 -0.02354 0.87131 D4 -1.52948 -0.00091 -0.00117 -0.05668 -0.05783 -1.58732 D5 2.92391 -0.00063 -0.00309 -0.05829 -0.06140 2.86251 D6 0.69773 -0.00058 -0.00215 -0.05768 -0.05982 0.63790 D7 2.72182 0.00005 -0.00345 -0.01912 -0.02260 2.69922 D8 -1.73990 -0.00020 -0.00088 -0.01910 -0.01995 -1.75985 D9 0.48447 -0.00028 -0.00267 -0.02005 -0.02271 0.46176 D10 3.10590 0.00004 -0.00011 -0.01192 -0.01203 3.09386 D11 -1.09022 -0.00019 -0.00297 -0.01156 -0.01453 -1.10475 D12 1.02172 -0.00003 -0.00063 -0.01014 -0.01078 1.01094 D13 1.91350 -0.00339 0.04387 -0.10985 -0.06593 1.84756 D14 -0.23897 -0.00054 0.03576 -0.09369 -0.05785 -0.29682 D15 -2.32482 -0.00198 0.04013 -0.09392 -0.05391 -2.37873 D16 -3.07249 -0.00043 -0.00519 0.03462 0.02952 -3.04297 D17 -0.93875 0.00017 -0.00596 0.04103 0.03515 -0.90360 D18 1.13980 0.00057 -0.00941 0.04423 0.03465 1.17445 D19 -0.81989 0.00164 -0.03528 -0.21738 -0.25231 -1.07220 D20 -2.94224 -0.00110 -0.03221 -0.21334 -0.24609 3.09485 D21 1.28140 -0.00036 -0.02550 -0.22169 -0.24700 1.03439 D22 -1.43501 -0.00215 -0.00317 -0.03508 -0.03830 -1.47331 D23 0.68909 -0.00042 0.00205 -0.01385 -0.01176 0.67733 D24 2.72209 -0.00041 0.00034 -0.01171 -0.01135 2.71074 D25 1.69803 -0.00196 -0.01762 -0.02582 -0.04350 1.65453 D26 -2.46106 -0.00024 -0.01240 -0.00458 -0.01695 -2.47802 D27 -0.42806 -0.00022 -0.01411 -0.00245 -0.01655 -0.44461 D28 0.14218 -0.00089 -0.01397 0.00044 -0.01376 0.12842 D29 -2.97780 -0.00043 -0.00836 -0.01257 -0.02119 -2.99900 D30 -2.99100 -0.00106 0.00001 -0.00865 -0.00857 -2.99957 D31 0.17220 -0.00060 0.00562 -0.02166 -0.01600 0.15620 D32 2.97752 0.00040 0.00738 0.01419 0.02132 2.99884 D33 -0.16799 0.00035 0.01368 -0.00050 0.01293 -0.15506 D34 -0.17294 0.00060 -0.00782 0.02378 0.01597 -0.15696 D35 2.96474 0.00056 -0.00152 0.00908 0.00759 2.97233 D36 3.09223 -0.00009 -0.00283 0.01067 0.00782 3.10005 D37 -0.05751 0.00043 0.00361 -0.00381 -0.00022 -0.05773 D38 -0.01652 -0.00023 -0.00365 0.01063 0.00697 -0.00955 D39 3.11692 0.00030 0.00279 -0.00386 -0.00107 3.11585 D40 -3.12264 -0.00031 -0.00328 0.00666 0.00339 -3.11925 D41 0.01181 -0.00004 -0.00148 0.00275 0.00126 0.01308 D42 -0.01418 -0.00018 -0.00243 0.00667 0.00424 -0.00994 D43 3.12027 0.00010 -0.00063 0.00277 0.00212 3.12239 D44 -3.10450 0.00018 0.00469 -0.01365 -0.00900 -3.11350 D45 0.04549 -0.00035 -0.00200 0.00127 -0.00074 0.04476 D46 -3.11004 0.00040 0.00480 -0.01248 -0.00769 -3.11773 D47 0.00786 -0.00009 -0.00133 0.00182 0.00052 0.00838 D48 -0.04539 0.00038 -0.00274 0.00602 0.00327 -0.04213 D49 3.11047 0.00043 -0.00040 0.00148 0.00104 3.11150 D50 0.04623 -0.00026 0.00047 -0.00393 -0.00349 0.04275 D51 -3.07964 -0.00032 0.00075 -0.00365 -0.00297 -3.08262 D52 3.07273 0.00008 0.02285 0.06531 0.08815 -3.12230 D53 0.95735 -0.00050 0.02456 0.05783 0.08235 1.03970 D54 -1.12365 -0.00081 0.03067 0.06074 0.09115 -1.03250 D55 -1.04662 0.00227 0.02557 0.06802 0.09365 -0.95298 D56 3.12118 0.00169 0.02727 0.06054 0.08785 -3.07415 D57 1.04018 0.00138 0.03339 0.06345 0.09665 1.13682 D58 1.02000 0.00009 0.02598 0.05968 0.08588 1.10588 D59 -1.09539 -0.00049 0.02768 0.05221 0.08009 -1.01530 D60 3.10680 -0.00080 0.03380 0.05512 0.08888 -3.08750 D61 -2.95647 -0.00163 -0.01277 0.03807 0.02534 -2.93114 D62 -0.87445 -0.00159 -0.01937 0.01662 -0.00284 -0.87729 D63 1.18423 0.00027 -0.02032 0.03819 0.01794 1.20217 D64 1.21596 -0.00263 -0.01267 0.05151 0.03888 1.25484 D65 -2.98520 -0.00260 -0.01927 0.03006 0.01070 -2.97450 D66 -0.92651 -0.00074 -0.02022 0.05164 0.03148 -0.89503 D67 -0.85727 -0.00100 -0.01490 0.04406 0.02919 -0.82808 D68 1.22476 -0.00096 -0.02150 0.02261 0.00101 1.22577 D69 -2.99974 0.00090 -0.02245 0.04418 0.02179 -2.97795 D70 0.98834 0.00028 0.00146 -0.03863 -0.03713 0.95121 D71 -1.06909 0.00042 0.00237 -0.03649 -0.03407 -1.10316 D72 3.06750 0.00040 0.00434 -0.03649 -0.03213 3.03537 D73 3.08894 -0.00059 0.00651 -0.02820 -0.02171 3.06724 D74 1.03152 -0.00045 0.00742 -0.02606 -0.01865 1.01287 D75 -1.11508 -0.00047 0.00938 -0.02606 -0.01670 -1.13179 D76 -1.10948 -0.00022 0.00119 -0.03879 -0.03761 -1.14709 D77 3.11628 -0.00008 0.00211 -0.03665 -0.03455 3.08173 D78 0.96968 -0.00010 0.00407 -0.03665 -0.03260 0.93708 D79 -1.72985 0.00038 0.00619 -0.01520 -0.00898 -1.73883 D80 2.47343 -0.00133 -0.00217 -0.03174 -0.03399 2.43944 D81 0.38869 -0.00087 0.00187 -0.03014 -0.02819 0.36049 D82 2.40603 0.00276 0.00631 0.00363 0.00999 2.41602 D83 0.32612 0.00105 -0.00206 -0.01291 -0.01501 0.31111 D84 -1.75862 0.00150 0.00198 -0.01131 -0.00922 -1.76784 D85 0.36183 0.00020 0.00229 -0.01052 -0.00826 0.35357 D86 -1.71807 -0.00151 -0.00608 -0.02706 -0.03327 -1.75134 D87 2.48037 -0.00106 -0.00204 -0.02545 -0.02748 2.45289 D88 1.57032 -0.00071 0.01063 -0.18372 -0.17310 1.39722 D89 -1.53088 -0.00080 0.01075 -0.18126 -0.17051 -1.70139 D90 -2.64480 -0.00037 0.00884 -0.17595 -0.16711 -2.81191 D91 0.53718 -0.00046 0.00897 -0.17349 -0.16451 0.37267 D92 -0.53083 -0.00049 0.01018 -0.17850 -0.16833 -0.69916 D93 2.65115 -0.00058 0.01031 -0.17604 -0.16573 2.48542 D94 -1.90002 0.00031 -0.00685 0.08329 0.07644 -1.82358 D95 1.20337 0.00032 -0.00404 0.07085 0.06682 1.27019 D96 2.31383 0.00027 -0.00720 0.08260 0.07538 2.38921 D97 -0.86597 0.00028 -0.00440 0.07015 0.06577 -0.80020 D98 0.20371 0.00023 -0.00617 0.08036 0.07418 0.27789 D99 -2.97609 0.00025 -0.00336 0.06792 0.06456 -2.91152 D100 -0.06263 0.00005 -0.00029 0.00675 0.00642 -0.05621 D101 3.06494 -0.00001 -0.00261 0.01118 0.00859 3.07353 D102 3.10220 0.00052 0.00568 -0.00726 -0.00165 3.10055 D103 -0.05342 0.00046 0.00337 -0.00283 0.00052 -0.05289 D104 0.02006 -0.00012 -0.00209 0.00077 -0.00131 0.01875 D105 -3.10825 -0.00007 0.00007 -0.00344 -0.00336 -3.11162 D106 -3.11425 -0.00040 -0.00392 0.00475 0.00086 -3.11339 D107 0.04062 -0.00035 -0.00176 0.00055 -0.00119 0.03943 D108 0.06065 -0.00016 0.00472 -0.01063 -0.00594 0.05471 D109 -3.09667 -0.00010 0.00448 -0.01098 -0.00647 -3.10315 D110 -3.07721 -0.00012 -0.00123 0.00337 0.00206 -3.07515 D111 0.04865 -0.00006 -0.00147 0.00303 0.00152 0.05018 D112 3.10846 0.00005 -0.00404 0.01047 0.00644 3.11491 D113 -0.10950 0.00035 -0.00010 0.00885 0.00879 -0.10071 D114 -0.03709 0.00001 0.00233 -0.00439 -0.00203 -0.03912 D115 3.02813 0.00030 0.00626 -0.00600 0.00031 3.02844 D116 3.10210 0.00011 0.00067 -0.00230 -0.00158 3.10052 D117 -0.02632 0.00005 0.00022 -0.00086 -0.00060 -0.02691 D118 -0.02429 0.00005 0.00094 -0.00202 -0.00107 -0.02536 D119 3.13048 -0.00000 0.00049 -0.00059 -0.00009 3.13039 D120 0.02834 -0.00014 0.00470 -0.01313 -0.00842 0.01991 D121 -3.07503 -0.00017 0.00196 -0.00090 0.00106 -3.07397 D122 3.12830 -0.00003 0.00456 -0.01555 -0.01097 3.11733 D123 0.02493 -0.00006 0.00182 -0.00332 -0.00149 0.02344 D124 3.10231 0.00011 -0.00262 0.00195 -0.00069 3.10162 D125 0.03644 -0.00020 -0.00618 0.00275 -0.00339 0.03305 D126 0.00001 0.00005 -0.00258 0.00463 0.00205 0.00206 D127 -3.06586 -0.00026 -0.00613 0.00543 -0.00065 -3.06651 D128 -3.11804 0.00000 -0.00367 0.01390 0.01026 -3.10778 D129 0.00984 0.00006 -0.00318 0.01236 0.00922 0.01906 D130 -0.01254 0.00000 -0.00103 0.00207 0.00102 -0.01151 D131 3.11534 0.00006 -0.00055 0.00052 -0.00001 3.11533 Item Value Threshold Converged? Maximum Force 0.004915 0.002500 NO RMS Force 0.000897 0.001667 YES Maximum Displacement 0.447180 0.010000 NO RMS Displacement 0.117625 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.618962 -0.384206 -0.302676 2 8 0 5.060474 -0.663218 -0.572272 3 8 0 7.280587 -0.959509 -1.654325 4 8 0 6.716261 1.204807 -0.524987 5 8 0 1.685887 0.900505 1.339426 6 8 0 2.698416 -2.003186 -0.582139 7 8 0 0.104258 -2.263859 0.224313 8 8 0 7.179969 -0.901908 0.963067 9 8 0 0.111172 4.146098 0.341012 10 8 0 -4.278439 4.103175 -0.884881 11 7 0 -2.081159 0.112239 0.623200 12 7 0 -2.088809 4.087725 -0.232167 13 7 0 -0.939517 2.122392 0.497627 14 7 0 -4.371203 1.323188 -0.438465 15 6 0 1.618130 -0.451993 0.933752 16 6 0 2.729765 -0.650299 -0.108574 17 6 0 0.234694 -0.861343 0.366672 18 6 0 4.101450 -0.339911 0.472684 19 6 0 -0.907008 -0.443558 1.317761 20 6 0 -4.210546 -4.327218 0.185573 21 6 0 -6.752232 -2.917926 -0.788995 22 6 0 -0.898336 3.478473 0.209439 23 6 0 -2.054203 1.448448 0.304287 24 6 0 -3.310982 3.486814 -0.481824 25 6 0 -3.292978 2.015795 -0.213315 26 6 0 -3.175215 -0.679405 0.282622 27 6 0 -4.332531 -0.026233 -0.223568 28 6 0 -4.315992 -2.823106 0.075980 29 6 0 -5.495596 -2.173846 -0.388563 30 6 0 -3.183134 -2.074532 0.400709 31 6 0 -5.470656 -0.794867 -0.532385 32 1 0 7.464953 1.575272 -0.030674 33 1 0 7.513531 -1.895681 -1.547598 34 1 0 0.947512 1.426414 0.955665 35 1 0 3.465905 -2.116271 -1.166934 36 1 0 0.798854 -2.529587 -0.412438 37 1 0 -2.028787 5.083865 -0.411298 38 1 0 1.814352 -1.099866 1.802915 39 1 0 2.542379 0.046566 -0.940081 40 1 0 0.107033 -0.339396 -0.598254 41 1 0 4.312130 -0.967458 1.344773 42 1 0 4.169546 0.716761 0.736940 43 1 0 -0.576063 0.313472 2.028812 44 1 0 -1.224878 -1.322245 1.874497 45 1 0 -4.000426 -4.773909 -0.795920 46 1 0 -3.392249 -4.611410 0.853007 47 1 0 -5.125771 -4.790311 0.561746 48 1 0 -6.855601 -2.947630 -1.880961 49 1 0 -7.641396 -2.414210 -0.394742 50 1 0 -6.771569 -3.949998 -0.435224 51 1 0 -2.279218 -2.598796 0.683360 52 1 0 -6.336313 -0.256292 -0.906057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2119479 0.0594964 0.0483824 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3317.1251865241 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93522223 A.U. after 13 cycles Convg = 0.4459D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006355843 RMS 0.001209692 Step number 16 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.89D-01 RLast= 7.16D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00214 0.00281 0.00521 0.00695 0.00880 Eigenvalues --- 0.00928 0.01066 0.01325 0.01336 0.01441 Eigenvalues --- 0.01477 0.01631 0.01803 0.01902 0.01912 Eigenvalues --- 0.01928 0.01948 0.02008 0.02062 0.02126 Eigenvalues --- 0.02370 0.02502 0.02505 0.02577 0.02622 Eigenvalues --- 0.02763 0.02810 0.02884 0.03122 0.03278 Eigenvalues --- 0.04425 0.04510 0.04619 0.04854 0.05243 Eigenvalues --- 0.05324 0.05368 0.05419 0.05422 0.05485 Eigenvalues --- 0.05692 0.06043 0.06565 0.07063 0.07083 Eigenvalues --- 0.07157 0.07243 0.07357 0.07386 0.07909 Eigenvalues --- 0.09799 0.11535 0.13468 0.13667 0.14095 Eigenvalues --- 0.14277 0.15328 0.15855 0.15943 0.15995 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16015 0.16051 0.16098 0.16541 Eigenvalues --- 0.17302 0.17431 0.17878 0.18104 0.20362 Eigenvalues --- 0.21575 0.21716 0.21785 0.22133 0.22790 Eigenvalues --- 0.23502 0.23707 0.24141 0.24394 0.24500 Eigenvalues --- 0.24882 0.24937 0.24966 0.24994 0.25007 Eigenvalues --- 0.25009 0.25044 0.25294 0.26749 0.26945 Eigenvalues --- 0.27365 0.27874 0.28871 0.33412 0.33753 Eigenvalues --- 0.34148 0.34221 0.34278 0.34292 0.34382 Eigenvalues --- 0.34404 0.34513 0.34554 0.34574 0.34590 Eigenvalues --- 0.34640 0.35284 0.35380 0.36485 0.38138 Eigenvalues --- 0.39596 0.40457 0.40774 0.41212 0.41281 Eigenvalues --- 0.42411 0.42846 0.43456 0.43463 0.43838 Eigenvalues --- 0.44212 0.44686 0.45909 0.48706 0.50565 Eigenvalues --- 0.51341 0.51551 0.52763 0.53781 0.56973 Eigenvalues --- 0.57626 0.60311 0.61258 0.62878 0.64670 Eigenvalues --- 0.66500 0.67351 0.72430 0.77187 0.81906 Eigenvalues --- 0.94662 0.95919 0.96532 0.99937 1.02868 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.43744 0.17523 -0.28887 0.24691 -0.04379 DIIS coeff's: 0.10244 0.04970 0.09222 0.20543 0.09778 DIIS coeff's: -0.18078 -0.02142 0.05402 0.20025 -0.14056 DIIS coeff's: 0.01399 Cosine: 0.549 > 0.000 Length: 3.514 GDIIS step was calculated using 16 of the last 16 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03747910 RMS(Int)= 0.00287386 Iteration 2 RMS(Cart)= 0.00535268 RMS(Int)= 0.00011936 Iteration 3 RMS(Cart)= 0.00005494 RMS(Int)= 0.00010854 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03500 0.00112 0.00286 -0.00032 0.00254 3.03755 R2 3.04456 0.00114 0.00206 -0.00008 0.00198 3.04654 R3 3.03761 0.00192 0.00287 -0.00011 0.00276 3.04037 R4 2.79325 0.00060 -0.00013 0.00009 -0.00004 2.79321 R5 2.74901 0.00036 0.00132 -0.00014 0.00117 2.75018 R6 1.83418 0.00080 0.00071 0.00015 0.00086 1.83503 R7 1.83423 0.00084 0.00082 0.00013 0.00095 1.83518 R8 2.67141 0.00205 0.00134 -0.00012 0.00122 2.67264 R9 1.86025 -0.00189 -0.00350 0.00069 -0.00281 1.85745 R10 2.70934 -0.00106 0.00100 -0.00124 -0.00024 2.70910 R11 1.83587 -0.00009 0.00009 -0.00011 -0.00001 1.83586 R12 2.67537 0.00312 0.00111 0.00107 0.00218 2.67755 R13 1.85013 -0.00231 -0.00123 -0.00064 -0.00186 1.84826 R14 2.30061 0.00029 0.00012 0.00008 0.00020 2.30081 R15 2.29765 0.00017 -0.00017 0.00004 -0.00013 2.29752 R16 2.78371 -0.00064 0.00090 0.00010 0.00100 2.78472 R17 2.59649 -0.00024 0.00276 -0.00039 0.00250 2.59899 R18 2.63185 -0.00009 -0.00120 0.00000 -0.00109 2.63076 R19 2.66138 0.00165 0.00249 -0.00025 0.00218 2.66357 R20 2.61652 0.00081 0.00031 0.00015 0.00042 2.61695 R21 1.91599 0.00053 0.00046 0.00010 0.00056 1.91654 R22 2.62101 0.00004 -0.00076 0.00023 -0.00056 2.62044 R23 2.48849 -0.00162 -0.00194 0.00018 -0.00173 2.48677 R24 2.45880 0.00008 -0.00031 0.00011 -0.00031 2.45849 R25 2.58320 0.00098 0.00122 -0.00016 0.00092 2.58413 R26 2.90398 0.00102 0.00258 0.00030 0.00288 2.90686 R27 2.92941 -0.00372 -0.00189 -0.00091 -0.00280 2.92660 R28 2.08186 -0.00110 -0.00082 -0.00015 -0.00098 2.08089 R29 2.87569 0.00055 -0.00094 0.00038 -0.00056 2.87513 R30 2.08054 0.00029 -0.00036 0.00051 0.00015 2.08069 R31 2.91692 -0.00133 -0.00066 -0.00019 -0.00084 2.91607 R32 2.08711 -0.00134 -0.00244 -0.00014 -0.00258 2.08453 R33 2.06901 -0.00033 -0.00037 -0.00001 -0.00038 2.06863 R34 2.06233 0.00015 0.00032 -0.00024 0.00008 2.06241 R35 2.05990 -0.00013 0.00007 -0.00013 -0.00006 2.05984 R36 2.05545 0.00085 0.00084 0.00017 0.00101 2.05646 R37 2.85685 -0.00023 0.00102 -0.00037 0.00065 2.85750 R38 2.07613 -0.00012 -0.00054 0.00005 -0.00049 2.07564 R39 2.06650 -0.00008 0.00088 -0.00024 0.00064 2.06714 R40 2.06456 0.00079 -0.00091 0.00055 -0.00036 2.06421 R41 2.86163 -0.00035 0.00027 -0.00030 -0.00003 2.86161 R42 2.07350 0.00017 -0.00025 0.00013 -0.00012 2.07338 R43 2.06990 -0.00007 0.00032 -0.00011 0.00021 2.07011 R44 2.06205 0.00039 -0.00026 0.00019 -0.00007 2.06198 R45 2.75431 -0.00018 0.00048 -0.00010 0.00046 2.75477 R46 2.82596 0.00113 0.00272 -0.00020 0.00255 2.82850 R47 2.68730 0.00061 0.00046 -0.00018 0.00032 2.68761 R48 2.64588 0.00101 -0.00075 0.00075 0.00003 2.64591 R49 2.66008 0.00016 -0.00080 0.00025 -0.00053 2.65955 R50 2.69165 -0.00058 -0.00027 -0.00013 -0.00046 2.69119 R51 2.63830 -0.00008 0.00063 -0.00025 0.00035 2.63866 R52 2.62045 -0.00061 0.00078 -0.00044 0.00030 2.62075 R53 2.04563 0.00047 0.00064 0.00013 0.00077 2.04640 R54 2.05195 0.00029 0.00042 -0.00005 0.00037 2.05231 A1 1.76770 -0.00043 -0.00056 -0.00000 -0.00057 1.76713 A2 1.77957 -0.00047 -0.00154 0.00021 -0.00134 1.77823 A3 2.03890 0.00048 0.00052 0.00022 0.00075 2.03965 A4 1.78453 0.00003 -0.00224 0.00069 -0.00156 1.78297 A5 2.02359 0.00016 0.00250 -0.00071 0.00179 2.02538 A6 2.02827 0.00008 0.00057 -0.00025 0.00032 2.02859 A7 2.07207 0.00007 -0.00079 0.00026 -0.00053 2.07154 A8 1.92914 -0.00025 0.00269 -0.00081 0.00188 1.93102 A9 1.93217 -0.00021 0.00032 -0.00023 0.00009 1.93225 A10 1.94261 -0.00195 -0.00366 -0.00277 -0.00643 1.93618 A11 1.86648 -0.00129 -0.00037 -0.00086 -0.00123 1.86525 A12 1.84306 0.00335 0.00859 0.00343 0.01202 1.85508 A13 2.04961 -0.00493 -0.00260 0.00020 -0.00244 2.04717 A14 2.12584 0.00465 0.00290 -0.00006 0.00280 2.12865 A15 2.10765 0.00028 -0.00112 -0.00014 -0.00032 2.10733 A16 2.23309 0.00014 0.00005 0.00000 0.00007 2.23316 A17 2.01571 0.00004 -0.00013 0.00009 -0.00004 2.01567 A18 2.03397 -0.00018 0.00008 -0.00009 -0.00002 2.03396 A19 2.08864 -0.00091 -0.00057 0.00004 -0.00036 2.08828 A20 2.06556 -0.00056 -0.00107 -0.00003 -0.00087 2.06469 A21 1.85817 0.00590 0.02002 0.00120 0.02105 1.87922 A22 1.98275 -0.00137 -0.00717 -0.00033 -0.00721 1.97554 A23 1.90466 -0.00201 -0.00978 -0.00078 -0.01090 1.89376 A24 1.94268 -0.00468 -0.00026 -0.00073 -0.00084 1.94184 A25 1.90752 -0.00007 -0.01262 0.00213 -0.01068 1.89684 A26 1.86740 0.00218 0.00875 -0.00137 0.00758 1.87497 A27 1.90709 -0.00122 -0.01257 0.00223 -0.01040 1.89669 A28 1.91595 0.00128 0.00269 -0.00146 0.00127 1.91722 A29 1.92206 -0.00034 -0.00174 0.00079 -0.00108 1.92098 A30 1.94620 0.00022 0.00121 0.00009 0.00142 1.94762 A31 1.88333 0.00003 0.00891 -0.00183 0.00716 1.89049 A32 1.88893 0.00003 0.00144 0.00017 0.00179 1.89072 A33 1.96125 -0.00348 0.00444 -0.00287 0.00166 1.96291 A34 1.83583 0.00636 0.02064 0.00211 0.02273 1.85856 A35 1.94945 -0.00124 -0.01454 -0.00116 -0.01586 1.93359 A36 1.94251 -0.00248 -0.00580 0.00136 -0.00407 1.93844 A37 1.87336 0.00175 -0.00115 0.00052 -0.00051 1.87285 A38 1.90172 -0.00098 -0.00448 0.00012 -0.00442 1.89730 A39 1.84890 -0.00038 -0.00041 -0.00051 -0.00093 1.84798 A40 1.89433 0.00040 0.00167 0.00042 0.00206 1.89639 A41 1.92622 -0.00044 -0.00208 0.00000 -0.00208 1.92414 A42 1.93991 0.00009 0.00083 -0.00056 0.00029 1.94020 A43 1.92434 0.00074 0.00231 0.00055 0.00289 1.92723 A44 1.92846 -0.00041 -0.00232 0.00007 -0.00221 1.92625 A45 1.98357 -0.00162 -0.00332 0.00016 -0.00309 1.98048 A46 1.86244 0.00036 -0.00110 0.00064 -0.00033 1.86211 A47 1.88936 0.00081 0.00155 -0.00000 0.00157 1.89093 A48 1.94479 -0.00136 -0.00641 -0.00053 -0.00690 1.93790 A49 1.88903 0.00193 0.00681 0.00013 0.00689 1.89592 A50 1.89218 -0.00004 0.00257 -0.00042 0.00213 1.89431 A51 1.93168 0.00046 -0.00050 0.00067 0.00018 1.93185 A52 1.93371 0.00016 -0.00080 0.00041 -0.00039 1.93332 A53 1.96953 -0.00082 0.00194 -0.00138 0.00057 1.97010 A54 1.87180 0.00013 -0.00079 0.00078 -0.00001 1.87179 A55 1.87075 -0.00012 0.00110 -0.00071 0.00039 1.87114 A56 1.88237 0.00022 -0.00104 0.00030 -0.00075 1.88162 A57 1.93332 0.00018 -0.00060 0.00032 -0.00028 1.93304 A58 1.93103 0.00020 0.00006 0.00017 0.00023 1.93126 A59 1.97547 -0.00057 0.00115 -0.00076 0.00039 1.97586 A60 1.86939 -0.00007 -0.00031 0.00012 -0.00020 1.86919 A61 1.87064 0.00012 0.00045 -0.00007 0.00038 1.87102 A62 1.87956 0.00015 -0.00082 0.00026 -0.00055 1.87900 A63 2.09161 -0.00049 -0.00106 0.00009 -0.00097 2.09064 A64 2.13926 0.00051 0.00081 0.00001 0.00082 2.14007 A65 2.05220 -0.00000 0.00024 -0.00002 0.00026 2.05246 A66 2.07172 -0.00238 -0.00152 0.00012 -0.00174 2.06998 A67 2.03119 0.00024 -0.00050 -0.00013 -0.00016 2.03103 A68 2.18018 0.00213 0.00197 -0.00004 0.00189 2.18207 A69 2.14375 0.00049 0.00083 -0.00014 0.00065 2.14440 A70 2.17458 0.00010 -0.00012 0.00003 -0.00013 2.17444 A71 1.96482 -0.00059 -0.00072 0.00013 -0.00049 1.96433 A72 2.16344 0.00019 0.00097 0.00003 0.00121 2.16465 A73 2.07438 0.00056 0.00003 -0.00006 -0.00029 2.07410 A74 2.04530 -0.00074 -0.00100 0.00003 -0.00091 2.04439 A75 2.05474 -0.00048 0.00080 0.00005 0.00124 2.05598 A76 2.15340 0.00064 0.00080 -0.00065 -0.00019 2.15321 A77 2.07498 -0.00015 -0.00154 0.00062 -0.00101 2.07397 A78 2.13223 0.00033 0.00025 -0.00013 0.00029 2.13252 A79 2.07335 -0.00035 -0.00073 0.00037 -0.00056 2.07279 A80 2.07749 0.00002 0.00048 -0.00024 0.00029 2.07779 A81 2.13521 -0.00242 0.00368 -0.00218 0.00152 2.13673 A82 2.04879 0.00207 -0.00324 0.00215 -0.00106 2.04773 A83 2.09838 0.00036 -0.00032 0.00007 -0.00026 2.09813 A84 2.15257 -0.00188 0.00310 -0.00181 0.00132 2.15389 A85 2.06705 0.00147 -0.00187 0.00119 -0.00065 2.06640 A86 2.06261 0.00042 -0.00108 0.00064 -0.00045 2.06216 A87 2.11675 -0.00048 0.00159 -0.00072 0.00098 2.11773 A88 2.09425 -0.00015 -0.00025 -0.00059 -0.00085 2.09340 A89 2.06988 0.00064 -0.00124 0.00140 0.00015 2.07003 A90 2.13506 -0.00015 0.00091 -0.00035 0.00061 2.13567 A91 2.03671 -0.00001 -0.00106 0.00035 -0.00073 2.03598 A92 2.11133 0.00016 0.00016 0.00001 0.00014 2.11147 D1 3.08653 0.00009 0.02353 -0.00515 0.01838 3.10491 D2 -1.35937 -0.00013 0.02058 -0.00436 0.01623 -1.34314 D3 0.87131 -0.00009 0.02043 -0.00437 0.01606 0.88737 D4 -1.58732 -0.00091 0.04526 -0.01144 0.03383 -1.55349 D5 2.86251 -0.00030 0.04766 -0.01185 0.03581 2.89832 D6 0.63790 -0.00052 0.04707 -0.01160 0.03546 0.67337 D7 2.69922 0.00027 0.02016 -0.00421 0.01594 2.71517 D8 -1.75985 -0.00031 0.01849 -0.00396 0.01454 -1.74531 D9 0.46176 -0.00003 0.02033 -0.00450 0.01583 0.47759 D10 3.09386 0.00006 0.00878 -0.00176 0.00701 3.10088 D11 -1.10475 0.00016 0.01039 -0.00247 0.00791 -1.09684 D12 1.01094 -0.00037 0.00731 -0.00211 0.00521 1.01615 D13 1.84756 -0.00185 -0.02547 -0.00194 -0.02749 1.82007 D14 -0.29682 0.00073 -0.03511 -0.00166 -0.03683 -0.33365 D15 -2.37873 0.00025 -0.03531 0.00083 -0.03434 -2.41307 D16 -3.04297 -0.00029 -0.01710 0.00518 -0.01198 -3.05495 D17 -0.90360 0.00001 -0.02187 0.00580 -0.01613 -0.91972 D18 1.17445 0.00063 -0.01951 0.00559 -0.01380 1.16065 D19 -1.07220 0.00243 0.23529 -0.01250 0.22251 -0.84969 D20 3.09485 0.00333 0.22509 -0.01390 0.21158 -2.97675 D21 1.03439 0.00135 0.22661 -0.01470 0.21180 1.24620 D22 -1.47331 0.00211 0.01436 -0.00105 0.01330 -1.46001 D23 0.67733 -0.00040 0.00353 -0.00116 0.00237 0.67970 D24 2.71074 0.00014 0.00682 -0.00132 0.00546 2.71620 D25 1.65453 0.00215 0.01845 -0.00102 0.01746 1.67199 D26 -2.47802 -0.00036 0.00762 -0.00113 0.00653 -2.47149 D27 -0.44461 0.00018 0.01091 -0.00128 0.00962 -0.43499 D28 0.12842 0.00012 -0.00621 -0.00012 -0.00625 0.12217 D29 -2.99900 0.00015 -0.00805 0.00278 -0.00506 -3.00405 D30 -2.99957 0.00005 -0.01017 -0.00015 -0.01039 -3.00996 D31 0.15620 0.00008 -0.01201 0.00275 -0.00919 0.14701 D32 2.99884 -0.00001 0.00756 -0.00261 0.00512 3.00395 D33 -0.15506 0.00032 0.00926 -0.00053 0.00891 -0.14615 D34 -0.15696 -0.00001 0.01194 -0.00258 0.00941 -0.14755 D35 2.97233 0.00032 0.01365 -0.00049 0.01320 2.98553 D36 3.10005 -0.00074 -0.00116 -0.00324 -0.00442 3.09563 D37 -0.05773 0.00050 0.00423 0.00185 0.00606 -0.05167 D38 -0.00955 -0.00074 -0.00162 -0.00329 -0.00493 -0.01448 D39 3.11585 0.00050 0.00376 0.00180 0.00555 3.12140 D40 -3.11925 -0.00030 -0.00095 -0.00220 -0.00314 -3.12239 D41 0.01308 -0.00007 -0.00020 0.00007 -0.00014 0.01294 D42 -0.00994 -0.00030 -0.00049 -0.00215 -0.00263 -0.01257 D43 3.12239 -0.00007 0.00026 0.00013 0.00037 3.12277 D44 -3.11350 0.00067 0.00154 0.00308 0.00459 -3.10891 D45 0.04476 -0.00060 -0.00405 -0.00216 -0.00619 0.03857 D46 -3.11773 0.00038 -0.00179 0.00383 0.00211 -3.11562 D47 0.00838 0.00032 0.00010 0.00066 0.00078 0.00915 D48 -0.04213 0.00017 0.00379 0.00065 0.00435 -0.03778 D49 3.11150 0.00002 0.00204 0.00061 0.00257 3.11407 D50 0.04275 -0.00015 -0.00369 -0.00039 -0.00406 0.03869 D51 -3.08262 -0.00026 -0.00563 -0.00039 -0.00596 -3.08858 D52 -3.12230 0.00146 -0.06452 -0.00086 -0.06526 3.09562 D53 1.03970 0.00054 -0.06032 -0.00060 -0.06077 0.97893 D54 -1.03250 0.00037 -0.06893 0.00029 -0.06834 -1.10084 D55 -0.95298 0.00082 -0.05939 -0.00092 -0.06044 -1.01341 D56 -3.07415 -0.00010 -0.05519 -0.00065 -0.05595 -3.13010 D57 1.13682 -0.00028 -0.06381 0.00023 -0.06352 1.07331 D58 1.10588 0.00063 -0.05641 -0.00170 -0.05831 1.04758 D59 -1.01530 -0.00029 -0.05221 -0.00144 -0.05382 -1.06912 D60 -3.08750 -0.00047 -0.06082 -0.00055 -0.06139 3.13429 D61 -2.93114 -0.00030 -0.04110 0.00400 -0.03707 -2.96821 D62 -0.87729 0.00379 -0.01566 0.00569 -0.00988 -0.88718 D63 1.20217 0.00226 -0.02484 0.00694 -0.01788 1.18429 D64 1.25484 -0.00357 -0.06186 0.00321 -0.05871 1.19613 D65 -2.97450 0.00052 -0.03642 0.00490 -0.03152 -3.00602 D66 -0.89503 -0.00101 -0.04560 0.00615 -0.03952 -0.93455 D67 -0.82808 -0.00216 -0.05179 0.00188 -0.04993 -0.87800 D68 1.22577 0.00193 -0.02635 0.00357 -0.02273 1.20303 D69 -2.97795 0.00040 -0.03553 0.00482 -0.03074 -3.00869 D70 0.95121 0.00062 0.01623 -0.00453 0.01169 0.96289 D71 -1.10316 0.00033 0.01410 -0.00444 0.00961 -1.09355 D72 3.03537 0.00027 0.01476 -0.00453 0.01021 3.04558 D73 3.06724 0.00009 0.00300 -0.00264 0.00038 3.06761 D74 1.01287 -0.00020 0.00087 -0.00255 -0.00169 1.01118 D75 -1.13179 -0.00026 0.00153 -0.00264 -0.00110 -1.13288 D76 -1.14709 0.00027 0.01586 -0.00473 0.01116 -1.13593 D77 3.08173 -0.00003 0.01372 -0.00464 0.00909 3.09082 D78 0.93708 -0.00008 0.01438 -0.00473 0.00968 0.94676 D79 -1.73883 -0.00237 0.05267 -0.00441 0.04822 -1.69061 D80 2.43944 -0.00067 0.06082 -0.00496 0.05589 2.49533 D81 0.36049 -0.00103 0.05732 -0.00422 0.05306 0.41355 D82 2.41602 -0.00075 0.03713 -0.00302 0.03405 2.45008 D83 0.31111 0.00095 0.04528 -0.00357 0.04172 0.35283 D84 -1.76784 0.00059 0.04178 -0.00283 0.03889 -1.72895 D85 0.35357 -0.00080 0.04434 -0.00454 0.03983 0.39340 D86 -1.75134 0.00089 0.05249 -0.00509 0.04750 -1.70384 D87 2.45289 0.00054 0.04899 -0.00435 0.04467 2.49756 D88 1.39722 -0.00075 0.10603 -0.03316 0.07286 1.47008 D89 -1.70139 -0.00094 0.10122 -0.03423 0.06700 -1.63439 D90 -2.81191 -0.00018 0.10422 -0.03150 0.07271 -2.73920 D91 0.37267 -0.00038 0.09941 -0.03256 0.06685 0.43952 D92 -0.69916 -0.00036 0.10364 -0.03179 0.07185 -0.62730 D93 2.48542 -0.00056 0.09883 -0.03285 0.06599 2.55142 D94 -1.82358 0.00035 -0.04404 0.01568 -0.02835 -1.85193 D95 1.27019 0.00052 -0.03859 0.01601 -0.02259 1.24761 D96 2.38921 0.00019 -0.04331 0.01523 -0.02807 2.36114 D97 -0.80020 0.00036 -0.03785 0.01556 -0.02231 -0.82251 D98 0.27789 0.00025 -0.04310 0.01529 -0.02780 0.25010 D99 -2.91152 0.00041 -0.03764 0.01563 -0.02203 -2.93356 D100 -0.05621 -0.00010 0.00405 -0.00184 0.00219 -0.05401 D101 3.07353 0.00005 0.00577 -0.00180 0.00395 3.07748 D102 3.10055 -0.00002 0.00221 0.00127 0.00351 3.10406 D103 -0.05289 0.00012 0.00393 0.00130 0.00526 -0.04763 D104 0.01875 0.00008 -0.00132 0.00080 -0.00052 0.01823 D105 -3.11162 -0.00006 -0.00297 0.00076 -0.00219 -3.11381 D106 -3.11339 -0.00016 -0.00209 -0.00152 -0.00359 -3.11698 D107 0.03943 -0.00030 -0.00374 -0.00156 -0.00526 0.03417 D108 0.05471 0.00005 -0.00402 0.00132 -0.00260 0.05211 D109 -3.10315 0.00015 -0.00207 0.00133 -0.00070 -3.10385 D110 -3.07515 -0.00027 -0.00562 -0.00066 -0.00622 -3.08137 D111 0.05018 -0.00017 -0.00368 -0.00065 -0.00432 0.04586 D112 3.11491 -0.00021 0.00082 -0.00152 -0.00071 3.11420 D113 -0.10071 0.00000 0.00405 -0.00012 0.00391 -0.09680 D114 -0.03912 0.00012 0.00255 0.00058 0.00313 -0.03599 D115 3.02844 0.00034 0.00579 0.00198 0.00775 3.03620 D116 3.10052 0.00022 0.00396 0.00064 0.00451 3.10503 D117 -0.02691 0.00009 0.00264 -0.00015 0.00242 -0.02450 D118 -0.02536 0.00011 0.00206 0.00064 0.00266 -0.02270 D119 3.13039 -0.00001 0.00074 -0.00015 0.00057 3.13096 D120 0.01991 -0.00010 -0.00138 -0.00040 -0.00178 0.01813 D121 -3.07397 -0.00029 -0.00683 -0.00075 -0.00752 -3.08150 D122 3.11733 0.00014 0.00354 0.00074 0.00422 3.12155 D123 0.02344 -0.00005 -0.00191 0.00039 -0.00152 0.02192 D124 3.10162 0.00012 0.00499 0.00052 0.00558 3.10720 D125 0.03305 -0.00006 0.00183 -0.00078 0.00106 0.03411 D126 0.00206 0.00000 0.00026 -0.00045 -0.00018 0.00188 D127 -3.06651 -0.00018 -0.00290 -0.00176 -0.00470 -3.07121 D128 -3.10778 -0.00010 -0.00449 -0.00073 -0.00526 -3.11304 D129 0.01906 0.00003 -0.00312 0.00009 -0.00309 0.01597 D130 -0.01151 -0.00001 0.00074 -0.00049 0.00024 -0.01127 D131 3.11533 0.00012 0.00211 0.00033 0.00242 3.11774 Item Value Threshold Converged? Maximum Force 0.006356 0.002500 NO RMS Force 0.001210 0.001667 YES Maximum Displacement 0.182894 0.010000 NO RMS Displacement 0.035613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.630131 -0.374165 -0.292986 2 8 0 5.074665 -0.673880 -0.565812 3 8 0 7.302135 -0.947406 -1.641639 4 8 0 6.706944 1.215974 -0.525589 5 8 0 1.694310 0.867245 1.367406 6 8 0 2.726395 -2.051301 -0.535724 7 8 0 0.103953 -2.232158 0.090966 8 8 0 7.194297 -0.876557 0.977490 9 8 0 0.107443 4.143631 0.345772 10 8 0 -4.283947 4.107184 -0.877679 11 7 0 -2.082502 0.107728 0.609027 12 7 0 -2.093593 4.088626 -0.225581 13 7 0 -0.943208 2.118862 0.493499 14 7 0 -4.378123 1.325430 -0.437803 15 6 0 1.620373 -0.472025 0.918929 16 6 0 2.742582 -0.681856 -0.112000 17 6 0 0.237784 -0.841483 0.326986 18 6 0 4.106476 -0.336334 0.466984 19 6 0 -0.901190 -0.449343 1.291446 20 6 0 -4.232252 -4.324323 0.208984 21 6 0 -6.775501 -2.907947 -0.762345 22 6 0 -0.903027 3.476907 0.216052 23 6 0 -2.057638 1.447065 0.297452 24 6 0 -3.316113 3.489178 -0.478274 25 6 0 -3.298684 2.016108 -0.213492 26 6 0 -3.181182 -0.679939 0.276571 27 6 0 -4.340182 -0.024583 -0.223380 28 6 0 -4.332131 -2.820585 0.085207 29 6 0 -5.511400 -2.169010 -0.376190 30 6 0 -3.194831 -2.074503 0.400817 31 6 0 -5.481933 -0.790421 -0.524366 32 1 0 7.458121 1.597787 -0.042825 33 1 0 7.519188 -1.888695 -1.542555 34 1 0 0.983300 1.412635 0.963495 35 1 0 3.490921 -2.173944 -1.122458 36 1 0 0.908535 -2.507031 -0.392449 37 1 0 -2.032789 5.085583 -0.401553 38 1 0 1.800522 -1.138341 1.776902 39 1 0 2.552577 -0.018661 -0.970130 40 1 0 0.119402 -0.272154 -0.610376 41 1 0 4.321158 -0.935638 1.357517 42 1 0 4.161526 0.727806 0.702969 43 1 0 -0.567585 0.304087 2.005025 44 1 0 -1.210248 -1.335193 1.842809 45 1 0 -3.958774 -4.775634 -0.754328 46 1 0 -3.457998 -4.603686 0.929445 47 1 0 -5.168614 -4.787259 0.528517 48 1 0 -6.901252 -2.920058 -1.852233 49 1 0 -7.656925 -2.411580 -0.341954 50 1 0 -6.787306 -3.945449 -0.424608 51 1 0 -2.292211 -2.600641 0.685674 52 1 0 -6.348008 -0.249280 -0.893899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2124677 0.0592720 0.0482236 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3315.0467287943 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93605635 A.U. after 12 cycles Convg = 0.4674D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005476450 RMS 0.000795488 Step number 17 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.96D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00239 0.00284 0.00494 0.00590 0.00857 Eigenvalues --- 0.00928 0.01072 0.01317 0.01371 0.01440 Eigenvalues --- 0.01481 0.01643 0.01803 0.01892 0.01910 Eigenvalues --- 0.01927 0.01948 0.02004 0.02044 0.02127 Eigenvalues --- 0.02383 0.02497 0.02505 0.02583 0.02624 Eigenvalues --- 0.02763 0.02810 0.02883 0.02951 0.03324 Eigenvalues --- 0.04454 0.04476 0.04628 0.04856 0.05196 Eigenvalues --- 0.05322 0.05372 0.05396 0.05480 0.05541 Eigenvalues --- 0.05684 0.06094 0.06797 0.07060 0.07080 Eigenvalues --- 0.07210 0.07299 0.07357 0.07386 0.08022 Eigenvalues --- 0.09776 0.11540 0.13593 0.13670 0.14095 Eigenvalues --- 0.14261 0.15314 0.15864 0.15921 0.15995 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16011 0.16045 0.16102 0.16582 Eigenvalues --- 0.17084 0.17549 0.17943 0.18123 0.20337 Eigenvalues --- 0.21581 0.21698 0.21815 0.22154 0.22790 Eigenvalues --- 0.23488 0.23712 0.24086 0.24340 0.24415 Eigenvalues --- 0.24869 0.24945 0.24975 0.24990 0.25008 Eigenvalues --- 0.25010 0.25031 0.25264 0.26471 0.26874 Eigenvalues --- 0.27373 0.27753 0.28837 0.33416 0.33752 Eigenvalues --- 0.34151 0.34219 0.34279 0.34299 0.34392 Eigenvalues --- 0.34473 0.34514 0.34555 0.34575 0.34590 Eigenvalues --- 0.34639 0.35284 0.35374 0.36387 0.37763 Eigenvalues --- 0.39693 0.40757 0.40962 0.41214 0.41639 Eigenvalues --- 0.42424 0.43191 0.43408 0.43694 0.44111 Eigenvalues --- 0.44278 0.44905 0.46050 0.49655 0.50620 Eigenvalues --- 0.51342 0.51676 0.53103 0.53778 0.57208 Eigenvalues --- 0.58582 0.61180 0.61726 0.64383 0.66084 Eigenvalues --- 0.66343 0.67465 0.73727 0.77187 0.82002 Eigenvalues --- 0.94657 0.95922 0.96628 0.99935 1.02865 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.94641 0.07931 -0.12835 0.10264 Cosine: 0.998 > 0.710 Length: 0.946 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.05945121 RMS(Int)= 0.00289540 Iteration 2 RMS(Cart)= 0.00337837 RMS(Int)= 0.00001898 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00001642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001642 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03755 0.00056 -0.00072 -0.00306 -0.00378 3.03377 R2 3.04654 0.00036 -0.00074 -0.00332 -0.00406 3.04248 R3 3.04037 0.00082 -0.00077 -0.00275 -0.00352 3.03685 R4 2.79321 0.00035 0.00001 0.00038 0.00039 2.79360 R5 2.75018 -0.00001 -0.00057 -0.00128 -0.00185 2.74833 R6 1.83503 0.00041 -0.00023 0.00038 0.00016 1.83519 R7 1.83518 0.00041 -0.00024 0.00050 0.00026 1.83544 R8 2.67264 0.00146 -0.00005 0.00152 0.00147 2.67411 R9 1.85745 -0.00098 0.00013 0.00064 0.00077 1.85822 R10 2.70910 -0.00064 -0.00040 -0.00135 -0.00176 2.70734 R11 1.83586 0.00004 -0.00003 0.00006 0.00004 1.83589 R12 2.67755 0.00129 -0.00014 0.00196 0.00182 2.67937 R13 1.84826 -0.00039 -0.00011 -0.00226 -0.00237 1.84589 R14 2.30081 0.00036 -0.00001 -0.00015 -0.00016 2.30065 R15 2.29752 0.00016 0.00006 -0.00041 -0.00035 2.29717 R16 2.78472 -0.00142 -0.00007 -0.00050 -0.00057 2.78414 R17 2.59899 -0.00108 -0.00017 0.00108 0.00090 2.59989 R18 2.63076 -0.00007 0.00056 -0.00258 -0.00203 2.62872 R19 2.66357 0.00107 -0.00034 0.00051 0.00018 2.66374 R20 2.61695 0.00069 -0.00012 0.00095 0.00084 2.61778 R21 1.91654 0.00026 -0.00012 0.00048 0.00036 1.91691 R22 2.62044 -0.00023 0.00002 0.00054 0.00057 2.62101 R23 2.48677 -0.00067 0.00003 0.00006 0.00008 2.48685 R24 2.45849 0.00021 -0.00014 0.00026 0.00012 2.45861 R25 2.58413 0.00081 -0.00016 0.00046 0.00031 2.58444 R26 2.90686 0.00081 -0.00022 0.00127 0.00105 2.90791 R27 2.92660 -0.00195 0.00017 0.00122 0.00138 2.92799 R28 2.08089 -0.00069 0.00016 -0.00285 -0.00269 2.07819 R29 2.87513 0.00026 -0.00013 -0.00191 -0.00203 2.87309 R30 2.08069 0.00025 -0.00004 -0.00059 -0.00063 2.08006 R31 2.91607 -0.00262 -0.00031 -0.00618 -0.00649 2.90959 R32 2.08453 -0.00014 0.00005 -0.00218 -0.00213 2.08240 R33 2.06863 -0.00017 -0.00000 -0.00035 -0.00035 2.06828 R34 2.06241 -0.00001 -0.00000 0.00074 0.00074 2.06315 R35 2.05984 -0.00022 0.00014 -0.00064 -0.00051 2.05933 R36 2.05646 0.00046 -0.00031 -0.00063 -0.00094 2.05552 R37 2.85750 -0.00021 -0.00000 -0.00131 -0.00131 2.85619 R38 2.07564 0.00000 0.00003 0.00032 0.00034 2.07599 R39 2.06714 -0.00017 0.00001 -0.00120 -0.00119 2.06595 R40 2.06421 0.00048 -0.00003 0.00268 0.00265 2.06685 R41 2.86161 -0.00015 0.00010 -0.00143 -0.00133 2.86028 R42 2.07338 0.00014 0.00001 0.00072 0.00073 2.07411 R43 2.07011 -0.00007 0.00001 -0.00064 -0.00063 2.06948 R44 2.06198 0.00018 -0.00001 0.00095 0.00095 2.06293 R45 2.75477 -0.00053 0.00002 -0.00092 -0.00092 2.75385 R46 2.82850 0.00052 -0.00057 0.00016 -0.00042 2.82809 R47 2.68761 0.00049 0.00015 -0.00025 -0.00011 2.68751 R48 2.64591 0.00085 0.00041 0.00303 0.00344 2.64935 R49 2.65955 0.00011 -0.00003 0.00160 0.00157 2.66112 R50 2.69119 -0.00004 -0.00017 0.00059 0.00043 2.69162 R51 2.63866 -0.00024 -0.00012 -0.00230 -0.00241 2.63624 R52 2.62075 -0.00051 -0.00018 -0.00263 -0.00281 2.61794 R53 2.04640 0.00017 -0.00009 -0.00021 -0.00030 2.04610 R54 2.05231 0.00017 -0.00003 0.00031 0.00028 2.05259 A1 1.76713 -0.00025 -0.00002 -0.00070 -0.00071 1.76642 A2 1.77823 -0.00044 -0.00012 -0.00104 -0.00115 1.77708 A3 2.03965 0.00025 0.00007 0.00157 0.00164 2.04129 A4 1.78297 0.00002 -0.00007 0.00222 0.00215 1.78512 A5 2.02538 0.00014 0.00000 -0.00131 -0.00131 2.02407 A6 2.02859 0.00016 0.00010 -0.00065 -0.00055 2.02804 A7 2.07154 -0.00002 0.00036 0.00174 0.00210 2.07364 A8 1.93102 -0.00022 -0.00003 -0.00357 -0.00360 1.92742 A9 1.93225 -0.00022 -0.00010 -0.00215 -0.00224 1.93001 A10 1.93618 -0.00137 -0.00017 -0.01302 -0.01319 1.92299 A11 1.86525 -0.00004 0.00041 0.00051 0.00092 1.86617 A12 1.85508 0.00140 0.00016 -0.00023 -0.00007 1.85501 A13 2.04717 -0.00548 -0.00031 -0.00351 -0.00380 2.04337 A14 2.12865 0.00471 0.00018 0.00221 0.00241 2.13106 A15 2.10733 0.00077 0.00013 0.00131 0.00139 2.10872 A16 2.23316 0.00021 0.00010 0.00065 0.00075 2.23391 A17 2.01567 -0.00001 0.00005 -0.00034 -0.00029 2.01538 A18 2.03396 -0.00020 -0.00014 -0.00031 -0.00045 2.03350 A19 2.08828 -0.00093 0.00003 -0.00016 -0.00014 2.08814 A20 2.06469 -0.00035 -0.00002 -0.00052 -0.00056 2.06413 A21 1.87922 0.00271 -0.00006 0.01704 0.01698 1.89620 A22 1.97554 -0.00217 -0.00001 0.00421 0.00422 1.97975 A23 1.89376 -0.00054 -0.00052 -0.01534 -0.01589 1.87787 A24 1.94184 -0.00055 0.00086 -0.00953 -0.00871 1.93313 A25 1.89684 -0.00052 -0.00028 0.00528 0.00502 1.90185 A26 1.87497 0.00107 -0.00003 -0.00201 -0.00204 1.87293 A27 1.89669 -0.00015 0.00003 0.00406 0.00409 1.90078 A28 1.91722 0.00022 -0.00050 -0.00018 -0.00068 1.91654 A29 1.92098 -0.00018 0.00025 -0.00127 -0.00103 1.91995 A30 1.94762 0.00007 0.00009 -0.00000 0.00009 1.94771 A31 1.89049 -0.00006 0.00041 -0.00590 -0.00549 1.88500 A32 1.89072 0.00010 -0.00027 0.00316 0.00290 1.89362 A33 1.96291 0.00023 0.00061 -0.01090 -0.01028 1.95262 A34 1.85856 0.00239 -0.00095 0.00742 0.00647 1.86504 A35 1.93359 -0.00039 0.00012 -0.00462 -0.00449 1.92910 A36 1.93844 -0.00281 -0.00050 0.00171 0.00122 1.93966 A37 1.87285 0.00070 0.00102 0.00708 0.00810 1.88095 A38 1.89730 -0.00019 -0.00037 -0.00067 -0.00106 1.89625 A39 1.84798 -0.00064 -0.00029 0.00009 -0.00020 1.84777 A40 1.89639 0.00032 -0.00015 0.00012 -0.00003 1.89636 A41 1.92414 -0.00007 0.00075 0.00164 0.00239 1.92653 A42 1.94020 0.00019 -0.00048 -0.00071 -0.00120 1.93900 A43 1.92723 0.00047 0.00013 -0.00018 -0.00005 1.92718 A44 1.92625 -0.00029 0.00004 -0.00086 -0.00083 1.92542 A45 1.98048 -0.00187 0.00034 -0.00684 -0.00650 1.97399 A46 1.86211 0.00013 0.00069 0.00497 0.00564 1.86775 A47 1.89093 0.00127 0.00012 0.00456 0.00467 1.89560 A48 1.93790 -0.00091 -0.00036 -0.00315 -0.00350 1.93439 A49 1.89592 0.00155 -0.00053 -0.00056 -0.00108 1.89483 A50 1.89431 -0.00009 -0.00026 0.00157 0.00128 1.89558 A51 1.93185 0.00031 -0.00001 0.00498 0.00496 1.93681 A52 1.93332 0.00010 -0.00004 0.00238 0.00233 1.93565 A53 1.97010 -0.00053 0.00013 -0.00890 -0.00878 1.96133 A54 1.87179 0.00005 -0.00010 0.00452 0.00439 1.87618 A55 1.87114 -0.00007 -0.00002 -0.00357 -0.00359 1.86755 A56 1.88162 0.00016 0.00003 0.00098 0.00101 1.88263 A57 1.93304 0.00017 0.00007 0.00090 0.00096 1.93400 A58 1.93126 0.00011 -0.00002 0.00141 0.00139 1.93265 A59 1.97586 -0.00031 0.00004 -0.00421 -0.00417 1.97170 A60 1.86919 -0.00007 -0.00004 0.00036 0.00031 1.86950 A61 1.87102 0.00002 -0.00003 -0.00037 -0.00040 1.87061 A62 1.87900 0.00010 -0.00002 0.00212 0.00210 1.88110 A63 2.09064 -0.00030 -0.00016 0.00043 0.00019 2.09083 A64 2.14007 0.00033 0.00020 -0.00004 0.00008 2.14015 A65 2.05246 -0.00003 -0.00005 -0.00028 -0.00040 2.05206 A66 2.06998 -0.00209 -0.00000 -0.00079 -0.00075 2.06922 A67 2.03103 0.00023 0.00016 0.00008 0.00022 2.03125 A68 2.18207 0.00186 -0.00019 0.00073 0.00054 2.18261 A69 2.14440 0.00030 -0.00005 0.00027 0.00022 2.14462 A70 2.17444 0.00009 0.00003 0.00041 0.00044 2.17488 A71 1.96433 -0.00040 0.00002 -0.00064 -0.00064 1.96368 A72 2.16465 -0.00006 0.00005 0.00012 0.00016 2.16481 A73 2.07410 0.00076 -0.00021 -0.00051 -0.00069 2.07341 A74 2.04439 -0.00070 0.00016 0.00043 0.00057 2.04496 A75 2.05598 -0.00087 -0.00027 -0.00006 -0.00036 2.05562 A76 2.15321 0.00087 0.00068 0.00201 0.00272 2.15593 A77 2.07397 0.00000 -0.00042 -0.00194 -0.00234 2.07163 A78 2.13252 0.00026 0.00031 0.00079 0.00108 2.13361 A79 2.07279 -0.00021 -0.00041 -0.00260 -0.00299 2.06980 A80 2.07779 -0.00005 0.00011 0.00185 0.00195 2.07974 A81 2.13673 -0.00148 0.00010 -0.01193 -0.01184 2.12489 A82 2.04773 0.00124 -0.00008 0.01075 0.01066 2.05839 A83 2.09813 0.00024 -0.00001 0.00133 0.00132 2.09945 A84 2.15389 -0.00108 0.00011 -0.00849 -0.00838 2.14552 A85 2.06640 0.00077 -0.00008 0.00814 0.00806 2.07446 A86 2.06216 0.00031 -0.00003 0.00021 0.00018 2.06233 A87 2.11773 -0.00041 0.00025 -0.00028 -0.00005 2.11768 A88 2.09340 0.00008 0.00047 0.00426 0.00472 2.09811 A89 2.07003 0.00033 -0.00062 -0.00341 -0.00406 2.06597 A90 2.13567 -0.00009 0.00015 -0.00105 -0.00091 2.13477 A91 2.03598 0.00001 0.00011 -0.00116 -0.00105 2.03493 A92 2.11147 0.00008 -0.00026 0.00224 0.00198 2.11345 D1 3.10491 -0.00001 0.00001 -0.01423 -0.01422 3.09069 D2 -1.34314 -0.00018 -0.00010 -0.01235 -0.01245 -1.35559 D3 0.88737 -0.00015 -0.00003 -0.01299 -0.01301 0.87436 D4 -1.55349 -0.00092 -0.00002 -0.04437 -0.04439 -1.59788 D5 2.89832 -0.00040 0.00013 -0.04367 -0.04354 2.85478 D6 0.67337 -0.00071 0.00006 -0.04373 -0.04367 0.62970 D7 2.71517 0.00006 0.00006 -0.01116 -0.01110 2.70407 D8 -1.74531 -0.00032 -0.00001 -0.01158 -0.01159 -1.75689 D9 0.47759 -0.00003 0.00000 -0.01195 -0.01195 0.46564 D10 3.10088 -0.00003 0.00028 -0.00805 -0.00777 3.09311 D11 -1.09684 0.00002 -0.00053 -0.00878 -0.00930 -1.10614 D12 1.01615 -0.00018 -0.00011 -0.00876 -0.00887 1.00728 D13 1.82007 -0.00051 0.00011 -0.09605 -0.09583 1.72424 D14 -0.33365 -0.00032 -0.00091 -0.09902 -0.09998 -0.43363 D15 -2.41307 0.00006 -0.00054 -0.08873 -0.08933 -2.50240 D16 -3.05495 -0.00007 0.00011 0.02320 0.02332 -3.03164 D17 -0.91972 0.00006 -0.00006 0.02569 0.02563 -0.89409 D18 1.16065 0.00020 -0.00054 0.02868 0.02814 1.18878 D19 -0.84969 -0.00057 -0.00540 -0.05797 -0.06341 -0.91311 D20 -2.97675 0.00117 -0.00455 -0.05846 -0.06300 -3.03975 D21 1.24620 0.00020 -0.00359 -0.05954 -0.06311 1.18309 D22 -1.46001 0.00179 0.00006 0.00188 0.00194 -1.45807 D23 0.67970 -0.00046 0.00031 -0.00291 -0.00262 0.67708 D24 2.71620 0.00015 0.00042 0.00380 0.00423 2.72043 D25 1.67199 0.00174 -0.00033 0.00305 0.00272 1.67471 D26 -2.47149 -0.00051 -0.00008 -0.00175 -0.00185 -2.47333 D27 -0.43499 0.00009 0.00002 0.00496 0.00501 -0.42998 D28 0.12217 0.00019 -0.00322 -0.00842 -0.01164 0.11053 D29 -3.00405 0.00015 -0.00232 -0.00965 -0.01197 -3.01602 D30 -3.00996 0.00021 -0.00283 -0.00957 -0.01241 -3.02237 D31 0.14701 0.00018 -0.00193 -0.01081 -0.01274 0.13427 D32 3.00395 -0.00005 0.00284 0.01129 0.01413 3.01808 D33 -0.14615 0.00015 0.00343 0.01340 0.01683 -0.12932 D34 -0.14755 -0.00014 0.00244 0.01247 0.01490 -0.13265 D35 2.98553 0.00006 0.00302 0.01457 0.01760 3.00313 D36 3.09563 -0.00033 -0.00022 -0.01069 -0.01092 3.08471 D37 -0.05167 0.00023 0.00108 0.01136 0.01244 -0.03923 D38 -0.01448 -0.00033 -0.00046 -0.01081 -0.01127 -0.02575 D39 3.12140 0.00023 0.00085 0.01124 0.01209 3.13350 D40 -3.12239 -0.00013 -0.00056 -0.00450 -0.00506 -3.12745 D41 0.01294 -0.00003 0.00005 0.00105 0.00110 0.01404 D42 -0.01257 -0.00013 -0.00032 -0.00438 -0.00470 -0.01727 D43 3.12277 -0.00003 0.00029 0.00117 0.00146 3.12423 D44 -3.10891 0.00029 0.00024 0.00741 0.00765 -3.10126 D45 0.03857 -0.00029 -0.00111 -0.01531 -0.01642 0.02214 D46 -3.11562 0.00016 0.00104 0.00623 0.00727 -3.10835 D47 0.00915 0.00018 0.00005 0.00757 0.00762 0.01678 D48 -0.03778 0.00005 0.00145 0.00746 0.00891 -0.02887 D49 3.11407 -0.00002 0.00126 0.00159 0.00285 3.11692 D50 0.03869 -0.00009 -0.00092 -0.00566 -0.00659 0.03210 D51 -3.08858 -0.00014 -0.00146 -0.00913 -0.01059 -3.09917 D52 3.09562 0.00089 -0.00088 0.03797 0.03712 3.13275 D53 0.97893 0.00068 -0.00034 0.03548 0.03518 1.01411 D54 -1.10084 0.00055 -0.00034 0.03536 0.03506 -1.06579 D55 -1.01341 -0.00033 -0.00034 0.04881 0.04847 -0.96494 D56 -3.13010 -0.00054 0.00020 0.04633 0.04652 -3.08358 D57 1.07331 -0.00067 0.00020 0.04620 0.04640 1.11971 D58 1.04758 0.00034 -0.00006 0.04400 0.04392 1.09150 D59 -1.06912 0.00012 0.00048 0.04152 0.04197 -1.02714 D60 3.13429 -0.00000 0.00048 0.04139 0.04185 -3.10704 D61 -2.96821 0.00074 -0.00448 0.05897 0.05448 -2.91374 D62 -0.88718 0.00200 -0.00562 0.06227 0.05664 -0.83054 D63 1.18429 0.00061 -0.00573 0.06674 0.06103 1.24532 D64 1.19613 -0.00082 -0.00502 0.04079 0.03577 1.23190 D65 -3.00602 0.00044 -0.00616 0.04409 0.03793 -2.96809 D66 -0.93455 -0.00095 -0.00627 0.04856 0.04232 -0.89224 D67 -0.87800 -0.00054 -0.00515 0.04106 0.03588 -0.84212 D68 1.20303 0.00072 -0.00630 0.04436 0.03804 1.24108 D69 -3.00869 -0.00066 -0.00641 0.04883 0.04243 -2.96625 D70 0.96289 0.00014 -0.00645 -0.01156 -0.01801 0.94488 D71 -1.09355 0.00003 -0.00584 -0.01138 -0.01722 -1.11077 D72 3.04558 -0.00006 -0.00565 -0.00966 -0.01531 3.03028 D73 3.06761 0.00014 -0.00668 -0.00658 -0.01326 3.05435 D74 1.01118 0.00003 -0.00608 -0.00640 -0.01247 0.99870 D75 -1.13288 -0.00006 -0.00588 -0.00467 -0.01055 -1.14344 D76 -1.13593 0.00017 -0.00629 -0.01184 -0.01813 -1.15406 D77 3.09082 0.00006 -0.00569 -0.01165 -0.01734 3.07348 D78 0.94676 -0.00003 -0.00549 -0.00993 -0.01542 0.93134 D79 -1.69061 -0.00182 0.00789 -0.02976 -0.02188 -1.71249 D80 2.49533 -0.00001 0.00701 -0.02913 -0.02212 2.47321 D81 0.41355 -0.00034 0.00790 -0.02881 -0.02091 0.39264 D82 2.45008 -0.00197 0.00805 -0.02221 -0.01417 2.43590 D83 0.35283 -0.00016 0.00717 -0.02158 -0.01442 0.33841 D84 -1.72895 -0.00048 0.00806 -0.02126 -0.01321 -1.74216 D85 0.39340 -0.00106 0.00729 -0.03145 -0.02415 0.36925 D86 -1.70384 0.00075 0.00641 -0.03082 -0.02440 -1.72824 D87 2.49756 0.00043 0.00730 -0.03050 -0.02318 2.47437 D88 1.47008 -0.00075 0.00031 -0.17931 -0.17902 1.29106 D89 -1.63439 -0.00079 0.00024 -0.18404 -0.18381 -1.81820 D90 -2.73920 -0.00043 0.00015 -0.16897 -0.16881 -2.90801 D91 0.43952 -0.00047 0.00008 -0.17370 -0.17360 0.26592 D92 -0.62730 -0.00052 0.00026 -0.17219 -0.17193 -0.79924 D93 2.55142 -0.00056 0.00018 -0.17691 -0.17672 2.37469 D94 -1.85193 0.00036 -0.00028 0.08778 0.08751 -1.76442 D95 1.24761 0.00039 -0.00015 0.08382 0.08366 1.33127 D96 2.36114 0.00027 -0.00025 0.08587 0.08562 2.44676 D97 -0.82251 0.00031 -0.00012 0.08190 0.08178 -0.74074 D98 0.25010 0.00029 -0.00024 0.08504 0.08481 0.33490 D99 -2.93356 0.00032 -0.00011 0.08107 0.08096 -2.85259 D100 -0.05401 -0.00004 -0.00006 0.00075 0.00068 -0.05333 D101 3.07748 0.00003 0.00013 0.00652 0.00665 3.08413 D102 3.10406 -0.00004 0.00091 -0.00056 0.00035 3.10441 D103 -0.04763 0.00003 0.00110 0.00521 0.00631 -0.04132 D104 0.01823 0.00003 -0.00027 0.00217 0.00190 0.02013 D105 -3.11381 -0.00004 -0.00044 -0.00330 -0.00374 -3.11755 D106 -3.11698 -0.00007 -0.00089 -0.00350 -0.00439 -3.12137 D107 0.03417 -0.00014 -0.00106 -0.00897 -0.01003 0.02414 D108 0.05211 0.00007 -0.00099 -0.00412 -0.00511 0.04700 D109 -3.10385 0.00012 -0.00046 -0.00068 -0.00113 -3.10497 D110 -3.08137 -0.00012 -0.00155 -0.00615 -0.00770 -3.08907 D111 0.04586 -0.00007 -0.00102 -0.00271 -0.00372 0.04214 D112 3.11420 -0.00014 0.00029 -0.00068 -0.00039 3.11381 D113 -0.09680 -0.00006 0.00198 0.00891 0.01093 -0.08588 D114 -0.03599 0.00006 0.00088 0.00146 0.00234 -0.03365 D115 3.03620 0.00014 0.00257 0.01105 0.01366 3.04986 D116 3.10503 0.00009 0.00095 0.00460 0.00554 3.11057 D117 -0.02450 0.00004 0.00074 0.00234 0.00308 -0.02142 D118 -0.02270 0.00004 0.00043 0.00125 0.00167 -0.02103 D119 3.13096 -0.00001 0.00022 -0.00101 -0.00079 3.13018 D120 0.01813 -0.00004 -0.00039 -0.01155 -0.01190 0.00624 D121 -3.08150 -0.00009 -0.00052 -0.00777 -0.00826 -3.08975 D122 3.12155 0.00002 -0.00031 -0.00651 -0.00681 3.11474 D123 0.02192 -0.00003 -0.00044 -0.00273 -0.00317 0.01875 D124 3.10720 0.00000 -0.00008 0.00565 0.00561 3.11281 D125 0.03411 -0.00007 -0.00179 -0.00411 -0.00585 0.02827 D126 0.00188 0.00000 -0.00015 0.00134 0.00118 0.00306 D127 -3.07121 -0.00007 -0.00186 -0.00842 -0.01027 -3.08148 D128 -3.11304 0.00001 0.00017 0.00541 0.00561 -3.10743 D129 0.01597 0.00006 0.00039 0.00775 0.00816 0.02413 D130 -0.01127 0.00001 0.00029 0.00143 0.00173 -0.00954 D131 3.11774 0.00006 0.00051 0.00376 0.00427 3.12202 Item Value Threshold Converged? Maximum Force 0.005476 0.002500 NO RMS Force 0.000795 0.001667 YES Maximum Displacement 0.358204 0.010000 NO RMS Displacement 0.059744 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.609013 -0.403334 -0.315116 2 8 0 5.047344 -0.665321 -0.579448 3 8 0 7.254641 -0.953398 -1.683595 4 8 0 6.712264 1.189169 -0.504392 5 8 0 1.666765 0.846397 1.453759 6 8 0 2.680025 -1.983076 -0.611598 7 8 0 0.116594 -2.249678 0.138963 8 8 0 7.178113 -0.950260 0.934845 9 8 0 0.148274 4.124123 0.403403 10 8 0 -4.210391 4.116462 -0.933790 11 7 0 -2.077793 0.105094 0.620979 12 7 0 -2.038576 4.084093 -0.221678 13 7 0 -0.920742 2.107191 0.528635 14 7 0 -4.339827 1.339099 -0.479076 15 6 0 1.613529 -0.474626 0.949267 16 6 0 2.721228 -0.643438 -0.105441 17 6 0 0.231655 -0.853878 0.359939 18 6 0 4.096054 -0.354294 0.475758 19 6 0 -0.907620 -0.457887 1.316953 20 6 0 -4.303833 -4.301581 0.245699 21 6 0 -6.777291 -2.874920 -0.804622 22 6 0 -0.866045 3.466548 0.258696 23 6 0 -2.035922 1.444197 0.308115 24 6 0 -3.258283 3.492644 -0.507119 25 6 0 -3.260199 2.021660 -0.231638 26 6 0 -3.179285 -0.672609 0.279010 27 6 0 -4.320131 -0.009242 -0.251057 28 6 0 -4.359394 -2.798586 0.096233 29 6 0 -5.519277 -2.137117 -0.399637 30 6 0 -3.217769 -2.066602 0.423381 31 6 0 -5.467548 -0.762686 -0.565367 32 1 0 7.469886 1.543309 -0.010461 33 1 0 7.489544 -1.891488 -1.594582 34 1 0 0.992264 1.406824 1.008900 35 1 0 3.448846 -2.088313 -1.196127 36 1 0 0.895437 -2.508231 -0.390845 37 1 0 -1.965025 5.079702 -0.401484 38 1 0 1.810747 -1.158743 1.787420 39 1 0 2.528371 0.072560 -0.918911 40 1 0 0.105968 -0.301343 -0.585163 41 1 0 4.303814 -0.998900 1.335538 42 1 0 4.175434 0.696373 0.761703 43 1 0 -0.570244 0.292414 2.031644 44 1 0 -1.222550 -1.342857 1.865421 45 1 0 -4.206025 -4.790682 -0.733105 46 1 0 -3.444126 -4.601920 0.850593 47 1 0 -5.203778 -4.706664 0.717142 48 1 0 -6.834044 -2.979175 -1.895754 49 1 0 -7.668975 -2.324379 -0.486665 50 1 0 -6.837079 -3.879345 -0.381226 51 1 0 -2.335132 -2.605773 0.743676 52 1 0 -6.318200 -0.212541 -0.957188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2123668 0.0595260 0.0485357 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3318.5168849169 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93714500 A.U. after 12 cycles Convg = 0.7370D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002869575 RMS 0.000597360 Step number 18 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.49D+00 RLast= 5.68D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00287 0.00496 0.00520 0.00857 Eigenvalues --- 0.00919 0.00976 0.01326 0.01365 0.01440 Eigenvalues --- 0.01478 0.01659 0.01803 0.01897 0.01908 Eigenvalues --- 0.01926 0.01947 0.01999 0.02043 0.02126 Eigenvalues --- 0.02393 0.02504 0.02508 0.02586 0.02634 Eigenvalues --- 0.02762 0.02810 0.02883 0.03282 0.03741 Eigenvalues --- 0.04452 0.04484 0.04611 0.04833 0.05157 Eigenvalues --- 0.05308 0.05365 0.05423 0.05476 0.05558 Eigenvalues --- 0.05694 0.06127 0.06908 0.07086 0.07140 Eigenvalues --- 0.07210 0.07268 0.07320 0.07377 0.08058 Eigenvalues --- 0.09799 0.11546 0.13484 0.13665 0.14096 Eigenvalues --- 0.14266 0.15480 0.15835 0.15927 0.15994 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16011 0.16095 0.16144 0.16698 Eigenvalues --- 0.17467 0.17805 0.17905 0.18608 0.20469 Eigenvalues --- 0.21571 0.21725 0.21865 0.22157 0.23044 Eigenvalues --- 0.23500 0.23937 0.24117 0.24274 0.24543 Eigenvalues --- 0.24633 0.24961 0.24970 0.24996 0.25007 Eigenvalues --- 0.25021 0.25051 0.25235 0.26218 0.27080 Eigenvalues --- 0.27372 0.27759 0.29326 0.33432 0.33787 Eigenvalues --- 0.34187 0.34239 0.34293 0.34322 0.34394 Eigenvalues --- 0.34494 0.34524 0.34556 0.34584 0.34633 Eigenvalues --- 0.34706 0.35283 0.35347 0.36853 0.38825 Eigenvalues --- 0.39852 0.40741 0.40969 0.41159 0.41477 Eigenvalues --- 0.42460 0.43216 0.43415 0.43721 0.44179 Eigenvalues --- 0.44859 0.45543 0.48573 0.50045 0.50445 Eigenvalues --- 0.51340 0.51898 0.53070 0.54983 0.57122 Eigenvalues --- 0.58371 0.61061 0.61321 0.63341 0.64732 Eigenvalues --- 0.66354 0.67372 0.73715 0.77187 0.82410 Eigenvalues --- 0.94660 0.95922 0.96659 0.99927 1.02830 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: -0.005 < 0.000 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.91953 -1.64099 0.26494 0.19944 -0.58563 DIIS coeff's: 0.48412 0.06773 0.51996 -0.17323 -0.05588 Cosine: 0.523 > 0.000 Length: 1.059 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.07798470 RMS(Int)= 0.00560030 Iteration 2 RMS(Cart)= 0.00646907 RMS(Int)= 0.00010272 Iteration 3 RMS(Cart)= 0.00007904 RMS(Int)= 0.00008220 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008220 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03377 0.00198 0.00319 -0.00314 0.00005 3.03382 R2 3.04248 0.00187 0.00266 -0.00343 -0.00077 3.04171 R3 3.03685 0.00236 0.00385 -0.00261 0.00124 3.03809 R4 2.79360 0.00023 0.00013 0.00002 0.00016 2.79376 R5 2.74833 0.00039 0.00105 -0.00080 0.00024 2.74858 R6 1.83519 0.00036 0.00078 -0.00012 0.00066 1.83585 R7 1.83544 0.00031 0.00086 -0.00006 0.00080 1.83624 R8 2.67411 0.00092 0.00361 0.00061 0.00422 2.67833 R9 1.85822 -0.00120 -0.00381 0.00124 -0.00257 1.85565 R10 2.70734 -0.00069 -0.00107 -0.00248 -0.00355 2.70379 R11 1.83589 0.00005 0.00013 0.00027 0.00040 1.83629 R12 2.67937 0.00086 0.00618 0.00209 0.00827 2.68763 R13 1.84589 0.00009 -0.00156 -0.00385 -0.00542 1.84047 R14 2.30065 0.00062 0.00042 0.00007 0.00049 2.30114 R15 2.29717 0.00039 0.00004 -0.00036 -0.00032 2.29685 R16 2.78414 -0.00063 -0.00086 0.00125 0.00039 2.78453 R17 2.59989 -0.00052 0.00114 0.00305 0.00418 2.60407 R18 2.62872 -0.00008 -0.00448 -0.00155 -0.00602 2.62270 R19 2.66374 0.00084 0.00299 -0.00054 0.00248 2.66623 R20 2.61778 0.00030 0.00084 0.00001 0.00086 2.61864 R21 1.91691 0.00011 0.00020 -0.00001 0.00019 1.91710 R22 2.62101 -0.00055 -0.00130 -0.00029 -0.00156 2.61945 R23 2.48685 -0.00067 -0.00295 0.00129 -0.00166 2.48519 R24 2.45861 0.00044 0.00056 0.00007 0.00062 2.45924 R25 2.58444 0.00033 0.00183 -0.00089 0.00095 2.58539 R26 2.90791 0.00107 0.00447 0.00358 0.00805 2.91596 R27 2.92799 -0.00031 -0.00722 0.00783 0.00062 2.92860 R28 2.07819 -0.00027 -0.00379 -0.00042 -0.00421 2.07399 R29 2.87309 0.00105 0.00168 -0.00278 -0.00110 2.87200 R30 2.08006 0.00059 0.00112 -0.00029 0.00083 2.08089 R31 2.90959 -0.00095 -0.00801 0.00186 -0.00616 2.90343 R32 2.08240 0.00038 -0.00336 -0.00173 -0.00509 2.07731 R33 2.06828 -0.00006 -0.00095 -0.00019 -0.00114 2.06714 R34 2.06315 -0.00003 0.00009 0.00068 0.00078 2.06393 R35 2.05933 -0.00027 -0.00085 -0.00061 -0.00147 2.05787 R36 2.05552 0.00080 0.00387 -0.00182 0.00204 2.05756 R37 2.85619 -0.00036 -0.00034 -0.00235 -0.00269 2.85350 R38 2.07599 -0.00025 -0.00049 -0.00090 -0.00139 2.07460 R39 2.06595 0.00000 -0.00005 -0.00051 -0.00056 2.06538 R40 2.06685 0.00066 0.00104 0.00432 0.00536 2.07221 R41 2.86028 -0.00024 -0.00119 -0.00204 -0.00322 2.85705 R42 2.07411 0.00014 0.00021 0.00097 0.00118 2.07529 R43 2.06948 -0.00008 -0.00006 -0.00089 -0.00095 2.06853 R44 2.06293 0.00025 0.00035 0.00162 0.00198 2.06490 R45 2.75385 -0.00032 -0.00079 -0.00083 -0.00167 2.75218 R46 2.82809 0.00064 0.00314 -0.00049 0.00263 2.83071 R47 2.68751 0.00031 -0.00016 -0.00036 -0.00052 2.68699 R48 2.64935 0.00011 0.00017 0.00376 0.00393 2.65328 R49 2.66112 0.00028 -0.00039 0.00284 0.00244 2.66355 R50 2.69162 0.00013 0.00003 0.00092 0.00096 2.69258 R51 2.63624 -0.00030 0.00050 -0.00451 -0.00400 2.63224 R52 2.61794 -0.00023 0.00036 -0.00338 -0.00302 2.61492 R53 2.04610 0.00017 0.00145 -0.00110 0.00036 2.04646 R54 2.05259 0.00004 -0.00009 -0.00005 -0.00014 2.05245 A1 1.76642 -0.00018 -0.00130 0.00039 -0.00090 1.76552 A2 1.77708 -0.00026 -0.00234 -0.00017 -0.00251 1.77457 A3 2.04129 0.00006 0.00174 0.00029 0.00203 2.04331 A4 1.78512 0.00018 -0.00077 0.00477 0.00399 1.78912 A5 2.02407 0.00003 0.00148 -0.00300 -0.00151 2.02256 A6 2.02804 0.00013 0.00041 -0.00137 -0.00096 2.02708 A7 2.07364 -0.00001 -0.00086 0.00190 0.00103 2.07467 A8 1.92742 0.00011 0.00050 -0.00309 -0.00259 1.92483 A9 1.93001 0.00017 -0.00044 -0.00041 -0.00085 1.92916 A10 1.92299 0.00054 -0.01716 0.00336 -0.01380 1.90919 A11 1.86617 -0.00034 -0.00393 0.00077 -0.00316 1.86302 A12 1.85501 0.00045 0.01641 -0.00437 0.01204 1.86705 A13 2.04337 -0.00287 -0.00847 0.00506 -0.00342 2.03995 A14 2.13106 0.00254 0.00818 -0.00529 0.00288 2.13394 A15 2.10872 0.00033 0.00038 0.00021 0.00056 2.10928 A16 2.23391 -0.00002 0.00037 -0.00072 -0.00032 2.23359 A17 2.01538 0.00010 -0.00004 0.00027 0.00022 2.01560 A18 2.03350 -0.00008 -0.00031 0.00041 0.00008 2.03358 A19 2.08814 -0.00067 -0.00234 0.00168 -0.00065 2.08749 A20 2.06413 -0.00014 -0.00121 0.00052 -0.00073 2.06340 A21 1.89620 -0.00045 0.03601 0.00184 0.03779 1.93399 A22 1.97975 -0.00158 -0.00472 0.00662 0.00186 1.98162 A23 1.87787 0.00043 -0.01446 -0.01382 -0.02841 1.84946 A24 1.93313 0.00228 -0.00856 0.00190 -0.00698 1.92615 A25 1.90185 -0.00071 -0.01256 0.00195 -0.01051 1.89134 A26 1.87293 -0.00000 0.00305 0.00092 0.00383 1.87676 A27 1.90078 0.00027 -0.01057 -0.00003 -0.01064 1.89015 A28 1.91654 0.00028 0.00739 -0.00423 0.00318 1.91972 A29 1.91995 -0.00025 -0.00664 0.00250 -0.00420 1.91576 A30 1.94771 -0.00054 0.00116 0.00063 0.00177 1.94949 A31 1.88500 0.00022 0.00188 0.00448 0.00642 1.89142 A32 1.89362 0.00001 0.00652 -0.00315 0.00342 1.89703 A33 1.95262 0.00125 -0.00852 -0.00101 -0.00983 1.94280 A34 1.86504 0.00044 0.02897 0.00324 0.03230 1.89734 A35 1.92910 0.00002 -0.01333 -0.01098 -0.02444 1.90467 A36 1.93966 -0.00165 -0.00273 0.00638 0.00391 1.94358 A37 1.88095 -0.00007 -0.00033 0.00558 0.00519 1.88614 A38 1.89625 -0.00003 -0.00469 -0.00356 -0.00802 1.88823 A39 1.84777 0.00009 -0.00346 0.00473 0.00126 1.84904 A40 1.89636 0.00012 0.00570 -0.00299 0.00269 1.89905 A41 1.92653 -0.00048 -0.00749 0.00559 -0.00192 1.92461 A42 1.93900 0.00018 0.00415 -0.00383 0.00033 1.93933 A43 1.92718 0.00035 0.00498 -0.00166 0.00336 1.93054 A44 1.92542 -0.00026 -0.00395 -0.00154 -0.00545 1.91997 A45 1.97399 -0.00051 -0.00750 -0.00150 -0.00896 1.96502 A46 1.86775 -0.00027 -0.00295 0.00294 -0.00008 1.86766 A47 1.89560 0.00015 0.00601 -0.00184 0.00431 1.89992 A48 1.93439 -0.00093 -0.01331 -0.00114 -0.01447 1.91992 A49 1.89483 0.00154 0.01285 0.00235 0.01522 1.91005 A50 1.89558 0.00002 0.00525 -0.00088 0.00431 1.89989 A51 1.93681 0.00020 0.00235 0.00551 0.00783 1.94464 A52 1.93565 0.00016 0.00055 0.00368 0.00420 1.93985 A53 1.96133 -0.00050 -0.00325 -0.01138 -0.01463 1.94669 A54 1.87618 0.00003 0.00206 0.00557 0.00757 1.88375 A55 1.86755 0.00003 -0.00132 -0.00360 -0.00492 1.86263 A56 1.88263 0.00011 -0.00032 0.00056 0.00022 1.88285 A57 1.93400 0.00020 0.00053 0.00201 0.00254 1.93655 A58 1.93265 0.00005 0.00097 0.00086 0.00183 1.93447 A59 1.97170 -0.00031 -0.00147 -0.00558 -0.00705 1.96465 A60 1.86950 -0.00002 -0.00004 0.00138 0.00133 1.87083 A61 1.87061 0.00001 0.00012 -0.00041 -0.00029 1.87033 A62 1.88110 0.00008 -0.00010 0.00206 0.00196 1.88306 A63 2.09083 -0.00034 -0.00167 0.00119 -0.00070 2.09013 A64 2.14015 0.00018 0.00134 -0.00016 0.00096 2.14111 A65 2.05206 0.00018 0.00029 -0.00028 -0.00013 2.05193 A66 2.06922 -0.00137 -0.00461 0.00341 -0.00114 2.06808 A67 2.03125 0.00001 -0.00139 -0.00018 -0.00158 2.02966 A68 2.18261 0.00136 0.00586 -0.00305 0.00280 2.18541 A69 2.14462 0.00018 0.00106 -0.00063 0.00044 2.14505 A70 2.17488 0.00004 -0.00070 0.00077 0.00007 2.17495 A71 1.96368 -0.00023 -0.00033 -0.00014 -0.00051 1.96317 A72 2.16481 0.00005 0.00132 -0.00002 0.00130 2.16611 A73 2.07341 0.00059 0.00193 -0.00177 0.00023 2.07363 A74 2.04496 -0.00064 -0.00327 0.00179 -0.00153 2.04343 A75 2.05562 -0.00017 0.00140 0.00080 0.00219 2.05780 A76 2.15593 -0.00034 -0.00400 0.00139 -0.00260 2.15332 A77 2.07163 0.00052 0.00264 -0.00220 0.00043 2.07206 A78 2.13361 -0.00012 -0.00111 0.00012 -0.00099 2.13262 A79 2.06980 0.00032 0.00210 -0.00254 -0.00042 2.06937 A80 2.07974 -0.00020 -0.00098 0.00244 0.00143 2.08117 A81 2.12489 -0.00123 -0.00373 -0.01434 -0.01814 2.10675 A82 2.05839 0.00101 0.00405 0.01267 0.01666 2.07505 A83 2.09945 0.00023 -0.00011 0.00201 0.00186 2.10131 A84 2.14552 -0.00131 -0.00310 -0.01280 -0.01588 2.12964 A85 2.07446 0.00094 0.00173 0.01218 0.01394 2.08840 A86 2.06233 0.00036 0.00145 0.00067 0.00215 2.06449 A87 2.11768 -0.00056 -0.00212 -0.00050 -0.00263 2.11506 A88 2.09811 -0.00048 -0.00452 0.00331 -0.00124 2.09687 A89 2.06597 0.00103 0.00678 -0.00267 0.00408 2.07006 A90 2.13477 -0.00035 -0.00085 -0.00227 -0.00314 2.13163 A91 2.03493 0.00021 -0.00042 0.00025 -0.00017 2.03476 A92 2.11345 0.00013 0.00130 0.00204 0.00334 2.11679 D1 3.09069 -0.00009 0.01468 -0.01947 -0.00479 3.08589 D2 -1.35559 -0.00002 0.01288 -0.01437 -0.00148 -1.35707 D3 0.87436 -0.00002 0.01268 -0.01610 -0.00342 0.87094 D4 -1.59788 -0.00067 0.01848 -0.05714 -0.03866 -1.63654 D5 2.85478 -0.00039 0.02152 -0.05833 -0.03680 2.81797 D6 0.62970 -0.00071 0.02064 -0.05835 -0.03771 0.59199 D7 2.70407 0.00003 0.01313 -0.01538 -0.00224 2.70182 D8 -1.75689 -0.00019 0.01090 -0.01371 -0.00282 -1.75971 D9 0.46564 0.00007 0.01247 -0.01472 -0.00225 0.46339 D10 3.09311 -0.00009 0.00274 -0.00761 -0.00491 3.08819 D11 -1.10614 0.00024 0.00862 -0.01107 -0.00244 -1.10858 D12 1.00728 -0.00030 0.00275 -0.01141 -0.00863 0.99865 D13 1.72424 0.00071 -0.06522 -0.09754 -0.16221 1.56203 D14 -0.43363 -0.00080 -0.07731 -0.10595 -0.18351 -0.61714 D15 -2.50240 -0.00014 -0.06858 -0.10184 -0.17072 -2.67312 D16 -3.03164 0.00022 -0.01196 0.02575 0.01367 -3.01797 D17 -0.89409 -0.00010 -0.01284 0.02383 0.01103 -0.88306 D18 1.18878 -0.00007 -0.00435 0.01887 0.01461 1.20339 D19 -0.91311 -0.00014 0.22426 -0.02734 0.19649 -0.71661 D20 -3.03975 0.00085 0.21266 -0.03676 0.17608 -2.86368 D21 1.18309 0.00061 0.20874 -0.02843 0.18056 1.36364 D22 -1.45807 0.00175 0.00861 0.01507 0.02372 -1.43435 D23 0.67708 0.00007 -0.01467 0.01474 0.00003 0.67710 D24 2.72043 0.00002 -0.00702 0.01434 0.00729 2.72772 D25 1.67471 0.00166 0.01503 0.01212 0.02721 1.70192 D26 -2.47333 -0.00003 -0.00826 0.01179 0.00352 -2.46981 D27 -0.42998 -0.00007 -0.00060 0.01139 0.01079 -0.41919 D28 0.11053 0.00055 0.00529 -0.00134 0.00397 0.11450 D29 -3.01602 0.00026 0.01106 -0.01397 -0.00279 -3.01881 D30 -3.02237 0.00063 -0.00098 0.00160 0.00051 -3.02186 D31 0.13427 0.00034 0.00479 -0.01103 -0.00625 0.12802 D32 3.01808 -0.00029 -0.01456 0.01669 0.00219 3.02027 D33 -0.12932 -0.00013 -0.00760 0.01480 0.00732 -0.12200 D34 -0.13265 -0.00041 -0.00783 0.01366 0.00581 -0.12685 D35 3.00313 -0.00024 -0.00087 0.01176 0.01094 3.01407 D36 3.08471 0.00048 -0.01249 0.02913 0.01666 3.10137 D37 -0.03923 -0.00046 0.00942 -0.01699 -0.00756 -0.04679 D38 -0.02575 0.00055 -0.01317 0.03085 0.01769 -0.00806 D39 3.13350 -0.00039 0.00874 -0.01528 -0.00653 3.12697 D40 -3.12745 0.00030 -0.00769 0.01557 0.00788 -3.11957 D41 0.01404 0.00007 -0.00171 0.00547 0.00377 0.01782 D42 -0.01727 0.00024 -0.00700 0.01384 0.00685 -0.01042 D43 3.12423 0.00001 -0.00102 0.00374 0.00274 3.12696 D44 -3.10126 -0.00053 0.01347 -0.03401 -0.02050 -3.12176 D45 0.02214 0.00043 -0.00909 0.01353 0.00447 0.02661 D46 -3.10835 -0.00035 0.00831 -0.01403 -0.00571 -3.11406 D47 0.01678 -0.00004 0.00180 -0.00016 0.00166 0.01844 D48 -0.02887 -0.00022 -0.00038 0.00203 0.00163 -0.02724 D49 3.11692 -0.00016 -0.00049 0.00278 0.00223 3.11915 D50 0.03210 0.00013 -0.00277 0.00080 -0.00193 0.03016 D51 -3.09917 0.00015 -0.00331 -0.00104 -0.00429 -3.10346 D52 3.13275 0.00022 -0.09151 0.06288 -0.02857 3.10418 D53 1.01411 0.00003 -0.09446 0.06779 -0.02655 0.98756 D54 -1.06579 0.00020 -0.10455 0.06845 -0.03594 -1.10173 D55 -0.96494 -0.00055 -0.07756 0.07385 -0.00383 -0.96877 D56 -3.08358 -0.00074 -0.08051 0.07876 -0.00181 -3.08539 D57 1.11971 -0.00056 -0.09060 0.07942 -0.01120 1.10851 D58 1.09150 0.00035 -0.08670 0.07728 -0.00952 1.08197 D59 -1.02714 0.00017 -0.08965 0.08219 -0.00751 -1.03465 D60 -3.10704 0.00034 -0.09974 0.08285 -0.01690 -3.12394 D61 -2.91374 0.00066 -0.04604 0.07305 0.02704 -2.88669 D62 -0.83054 0.00094 -0.01662 0.08081 0.06418 -0.76636 D63 1.24532 -0.00009 -0.02367 0.08362 0.05990 1.30522 D64 1.23190 0.00067 -0.08327 0.06442 -0.01879 1.21311 D65 -2.96809 0.00094 -0.05385 0.07218 0.01835 -2.94974 D66 -0.89224 -0.00009 -0.06090 0.07498 0.01408 -0.87816 D67 -0.84212 0.00025 -0.06494 0.06043 -0.00448 -0.84661 D68 1.24108 0.00052 -0.03552 0.06819 0.03266 1.27373 D69 -2.96625 -0.00051 -0.04257 0.07100 0.02838 -2.93788 D70 0.94488 0.00024 0.01612 0.00947 0.02557 0.97044 D71 -1.11077 -0.00005 0.00920 0.01228 0.02144 -1.08933 D72 3.03028 -0.00009 0.00777 0.01804 0.02582 3.05610 D73 3.05435 0.00042 0.00849 0.00699 0.01548 3.06983 D74 0.99870 0.00013 0.00156 0.00980 0.01136 1.01006 D75 -1.14344 0.00009 0.00014 0.01556 0.01574 -1.12770 D76 -1.15406 0.00037 0.01580 0.01088 0.02668 -1.12738 D77 3.07348 0.00008 0.00888 0.01368 0.02256 3.09603 D78 0.93134 0.00004 0.00746 0.01945 0.02694 0.95828 D79 -1.71249 -0.00078 0.00778 0.00129 0.00925 -1.70324 D80 2.47321 0.00058 0.02601 -0.00065 0.02544 2.49865 D81 0.39264 0.00015 0.01979 -0.00036 0.01946 0.41210 D82 2.43590 -0.00161 0.00093 -0.00341 -0.00255 2.43335 D83 0.33841 -0.00025 0.01915 -0.00535 0.01365 0.35206 D84 -1.74216 -0.00067 0.01293 -0.00507 0.00767 -1.73449 D85 0.36925 -0.00053 0.00548 -0.01181 -0.00622 0.36303 D86 -1.72824 0.00083 0.02370 -0.01375 0.00997 -1.71827 D87 2.47437 0.00041 0.01748 -0.01346 0.00399 2.47837 D88 1.29106 -0.00060 0.00290 -0.21370 -0.21085 1.08021 D89 -1.81820 -0.00066 -0.00439 -0.22588 -0.23028 -2.04848 D90 -2.90801 -0.00034 0.00743 -0.20068 -0.19326 -3.10127 D91 0.26592 -0.00040 0.00014 -0.21287 -0.21269 0.05322 D92 -0.79924 -0.00044 0.00514 -0.20522 -0.20009 -0.99932 D93 2.37469 -0.00050 -0.00215 -0.21740 -0.21952 2.15517 D94 -1.76442 0.00044 0.00656 0.13037 0.13696 -1.62746 D95 1.33127 0.00051 0.01136 0.13182 0.14317 1.47444 D96 2.44676 0.00031 0.00565 0.12682 0.13249 2.57925 D97 -0.74074 0.00038 0.01045 0.12827 0.13870 -0.60204 D98 0.33490 0.00039 0.00611 0.12744 0.13356 0.46846 D99 -2.85259 0.00046 0.01090 0.12889 0.13977 -2.71283 D100 -0.05333 0.00001 -0.00050 0.00305 0.00254 -0.05079 D101 3.08413 -0.00005 -0.00034 0.00230 0.00195 3.08608 D102 3.10441 -0.00028 0.00592 -0.01057 -0.00469 3.09972 D103 -0.04132 -0.00033 0.00609 -0.01132 -0.00528 -0.04660 D104 0.02013 -0.00002 0.00040 -0.00278 -0.00237 0.01775 D105 -3.11755 0.00004 0.00024 -0.00207 -0.00182 -3.11938 D106 -3.12137 0.00022 -0.00570 0.00752 0.00182 -3.11955 D107 0.02414 0.00027 -0.00585 0.00823 0.00237 0.02651 D108 0.04700 0.00015 0.00680 -0.00844 -0.00163 0.04537 D109 -3.10497 0.00013 0.00736 -0.00661 0.00073 -3.10425 D110 -3.08907 -0.00000 0.00010 -0.00665 -0.00651 -3.09558 D111 0.04214 -0.00002 0.00066 -0.00482 -0.00415 0.03799 D112 3.11381 -0.00014 -0.00843 0.00534 -0.00311 3.11070 D113 -0.08588 -0.00026 -0.00636 0.00804 0.00163 -0.08424 D114 -0.03365 0.00002 -0.00141 0.00344 0.00207 -0.03158 D115 3.04986 -0.00010 0.00067 0.00614 0.00681 3.05667 D116 3.11057 0.00001 0.00142 0.00529 0.00663 3.11720 D117 -0.02142 -0.00001 -0.00113 0.00249 0.00131 -0.02010 D118 -0.02103 0.00004 0.00090 0.00352 0.00436 -0.01667 D119 3.13018 0.00001 -0.00166 0.00072 -0.00096 3.12922 D120 0.00624 0.00003 -0.00188 -0.01177 -0.01359 -0.00735 D121 -3.08975 -0.00006 -0.00675 -0.01350 -0.02002 -3.10977 D122 3.11474 0.00010 0.00570 0.00087 0.00640 3.12114 D123 0.01875 0.00002 0.00083 -0.00086 -0.00003 0.01872 D124 3.11281 0.00001 0.00768 0.01115 0.01906 3.13187 D125 0.02827 0.00018 0.00613 0.00831 0.01456 0.04283 D126 0.00306 -0.00002 0.00066 -0.00052 0.00008 0.00314 D127 -3.08148 0.00015 -0.00089 -0.00337 -0.00442 -3.08590 D128 -3.10743 -0.00004 -0.00595 -0.00168 -0.00770 -3.11513 D129 0.02413 -0.00002 -0.00329 0.00123 -0.00216 0.02197 D130 -0.00954 -0.00002 -0.00161 -0.00068 -0.00222 -0.01176 D131 3.12202 0.00001 0.00106 0.00223 0.00332 3.12534 Item Value Threshold Converged? Maximum Force 0.002870 0.002500 NO RMS Force 0.000597 0.001667 YES Maximum Displacement 0.558068 0.010000 NO RMS Displacement 0.080049 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.587034 -0.417649 -0.333791 2 8 0 5.023163 -0.671498 -0.593150 3 8 0 7.217894 -0.906124 -1.731731 4 8 0 6.680457 1.183105 -0.450044 5 8 0 1.643303 0.741021 1.585436 6 8 0 2.638645 -1.995025 -0.639378 7 8 0 0.113001 -2.272457 0.074052 8 8 0 7.173282 -1.017681 0.883552 9 8 0 0.261074 4.051773 0.447727 10 8 0 -4.080561 4.169229 -0.944132 11 7 0 -2.077158 0.094173 0.620233 12 7 0 -1.917517 4.073748 -0.209626 13 7 0 -0.862881 2.063219 0.543869 14 7 0 -4.293121 1.393883 -0.497448 15 6 0 1.597681 -0.537183 0.974790 16 6 0 2.701180 -0.673259 -0.095165 17 6 0 0.214021 -0.884938 0.369581 18 6 0 4.081749 -0.415224 0.485547 19 6 0 -0.926897 -0.499960 1.323893 20 6 0 -4.459178 -4.239187 0.257383 21 6 0 -6.838192 -2.767758 -0.820113 22 6 0 -0.765256 3.419566 0.275139 23 6 0 -1.995243 1.435217 0.313941 24 6 0 -3.151573 3.518278 -0.507617 25 6 0 -3.197360 2.045735 -0.236745 26 6 0 -3.195493 -0.649038 0.269300 27 6 0 -4.312980 0.044829 -0.270653 28 6 0 -4.434537 -2.739081 0.086526 29 6 0 -5.570774 -2.045924 -0.422105 30 6 0 -3.275217 -2.042697 0.420080 31 6 0 -5.480212 -0.675915 -0.594322 32 1 0 7.441234 1.517562 0.053494 33 1 0 7.486541 -1.837864 -1.672716 34 1 0 1.078118 1.364449 1.079311 35 1 0 3.408661 -2.093851 -1.223803 36 1 0 0.966091 -2.544398 -0.309140 37 1 0 -1.814589 5.067987 -0.383049 38 1 0 1.800156 -1.261166 1.774400 39 1 0 2.508310 0.065602 -0.888533 40 1 0 0.093626 -0.309141 -0.559042 41 1 0 4.296334 -1.100122 1.311045 42 1 0 4.168564 0.618949 0.825863 43 1 0 -0.577361 0.238912 2.043449 44 1 0 -1.262615 -1.384528 1.862738 45 1 0 -4.602875 -4.749865 -0.703757 46 1 0 -3.525370 -4.601585 0.694666 47 1 0 -5.281727 -4.556630 0.909385 48 1 0 -6.831155 -3.012485 -1.890671 49 1 0 -7.716934 -2.141209 -0.637249 50 1 0 -6.975297 -3.705344 -0.275937 51 1 0 -2.411428 -2.603781 0.754456 52 1 0 -6.311415 -0.101397 -0.992646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2140316 0.0596554 0.0488185 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.2825409905 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93720987 A.U. after 12 cycles Convg = 0.9009D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010839191 RMS 0.001372789 Step number 19 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.75D-01 RLast= 7.81D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00118 0.00289 0.00435 0.00503 0.00839 Eigenvalues --- 0.00873 0.01055 0.01329 0.01345 0.01439 Eigenvalues --- 0.01472 0.01643 0.01805 0.01897 0.01907 Eigenvalues --- 0.01925 0.01945 0.02000 0.02044 0.02125 Eigenvalues --- 0.02384 0.02504 0.02509 0.02584 0.02632 Eigenvalues --- 0.02763 0.02810 0.02883 0.03431 0.03912 Eigenvalues --- 0.04426 0.04442 0.04581 0.04821 0.05098 Eigenvalues --- 0.05269 0.05363 0.05464 0.05473 0.05543 Eigenvalues --- 0.05687 0.06058 0.06945 0.07130 0.07207 Eigenvalues --- 0.07233 0.07248 0.07315 0.07355 0.08107 Eigenvalues --- 0.09718 0.11571 0.13444 0.13673 0.14108 Eigenvalues --- 0.14259 0.15470 0.15792 0.15939 0.15980 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16010 0.16037 0.16183 0.16711 Eigenvalues --- 0.17543 0.17840 0.18003 0.18615 0.20462 Eigenvalues --- 0.21550 0.21683 0.21763 0.22175 0.23048 Eigenvalues --- 0.23491 0.23854 0.24107 0.24355 0.24502 Eigenvalues --- 0.24698 0.24963 0.24982 0.25003 0.25008 Eigenvalues --- 0.25022 0.25057 0.25189 0.26294 0.27090 Eigenvalues --- 0.27369 0.27823 0.29308 0.33431 0.33789 Eigenvalues --- 0.34187 0.34242 0.34289 0.34328 0.34395 Eigenvalues --- 0.34471 0.34523 0.34555 0.34584 0.34633 Eigenvalues --- 0.34724 0.35281 0.35356 0.36946 0.39035 Eigenvalues --- 0.39854 0.40641 0.40947 0.41028 0.41475 Eigenvalues --- 0.42475 0.43235 0.43418 0.43723 0.44192 Eigenvalues --- 0.44855 0.46244 0.48897 0.50447 0.51328 Eigenvalues --- 0.51363 0.51948 0.53485 0.56851 0.57352 Eigenvalues --- 0.58378 0.61029 0.61317 0.63527 0.64703 Eigenvalues --- 0.66384 0.67402 0.73994 0.77187 0.82481 Eigenvalues --- 0.94660 0.95921 0.96685 0.99927 1.02837 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.83543 0.37404 -1.39643 0.77932 0.13192 DIIS coeff's: 0.11158 0.16414 Cosine: 0.837 > 0.560 Length: 1.049 GDIIS step was calculated using 7 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04941251 RMS(Int)= 0.00188977 Iteration 2 RMS(Cart)= 0.00218739 RMS(Int)= 0.00005399 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00005375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005375 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03382 0.00211 -0.00043 0.00096 0.00054 3.03435 R2 3.04171 0.00194 0.00004 0.00092 0.00097 3.04268 R3 3.03809 0.00197 -0.00064 0.00163 0.00099 3.03907 R4 2.79376 0.00019 0.00004 0.00028 0.00031 2.79408 R5 2.74858 -0.00005 -0.00036 0.00062 0.00026 2.74884 R6 1.83585 0.00005 -0.00053 0.00059 0.00007 1.83592 R7 1.83624 -0.00005 -0.00063 0.00065 0.00002 1.83626 R8 2.67833 -0.00158 -0.00116 0.00037 -0.00079 2.67754 R9 1.85565 -0.00065 0.00187 -0.00169 0.00019 1.85584 R10 2.70379 0.00009 0.00008 -0.00036 -0.00029 2.70350 R11 1.83629 0.00009 -0.00010 0.00005 -0.00006 1.83623 R12 2.68763 -0.00145 -0.00171 0.00221 0.00050 2.68813 R13 1.84047 0.00168 0.00167 -0.00220 -0.00052 1.83995 R14 2.30114 0.00099 -0.00014 0.00042 0.00028 2.30142 R15 2.29685 0.00056 0.00022 -0.00009 0.00013 2.29698 R16 2.78453 0.00024 -0.00068 0.00193 0.00124 2.78577 R17 2.60407 -0.00092 -0.00264 0.00166 -0.00097 2.60310 R18 2.62270 0.00135 0.00263 -0.00213 0.00052 2.62321 R19 2.66623 -0.00007 -0.00122 0.00078 -0.00041 2.66582 R20 2.61864 0.00002 -0.00027 0.00043 0.00017 2.61882 R21 1.91710 0.00002 -0.00030 0.00032 0.00001 1.91711 R22 2.61945 -0.00089 0.00051 -0.00069 -0.00016 2.61929 R23 2.48519 -0.00009 0.00091 -0.00084 0.00007 2.48526 R24 2.45924 0.00033 -0.00017 0.00072 0.00054 2.45977 R25 2.58539 -0.00051 -0.00052 -0.00024 -0.00077 2.58461 R26 2.91596 0.00100 -0.00211 0.00143 -0.00069 2.91527 R27 2.92860 0.00351 -0.00062 0.00437 0.00376 2.93236 R28 2.07399 0.00091 0.00148 -0.00088 0.00059 2.07458 R29 2.87200 0.00042 0.00031 0.00138 0.00169 2.87369 R30 2.08089 0.00033 0.00014 0.00007 0.00021 2.08109 R31 2.90343 -0.00037 -0.00062 0.00448 0.00386 2.90729 R32 2.07731 0.00187 0.00248 -0.00096 0.00151 2.07882 R33 2.06714 0.00037 0.00017 0.00024 0.00041 2.06755 R34 2.06393 -0.00011 -0.00037 0.00040 0.00004 2.06396 R35 2.05787 0.00025 0.00039 -0.00040 -0.00001 2.05785 R36 2.05756 -0.00010 -0.00070 0.00078 0.00008 2.05764 R37 2.85350 -0.00018 0.00028 -0.00160 -0.00132 2.85217 R38 2.07460 -0.00037 0.00039 -0.00121 -0.00082 2.07378 R39 2.06538 0.00010 -0.00008 -0.00023 -0.00032 2.06506 R40 2.07221 0.00009 -0.00096 0.00294 0.00199 2.07420 R41 2.85705 0.00020 0.00091 -0.00168 -0.00077 2.85628 R42 2.07529 0.00009 -0.00015 0.00069 0.00054 2.07583 R43 2.06853 -0.00008 0.00017 -0.00077 -0.00060 2.06793 R44 2.06490 0.00006 -0.00038 0.00131 0.00093 2.06584 R45 2.75218 -0.00007 0.00005 -0.00050 -0.00048 2.75170 R46 2.83071 0.00001 -0.00160 0.00150 -0.00012 2.83059 R47 2.68699 0.00029 0.00049 -0.00068 -0.00018 2.68681 R48 2.65328 -0.00012 0.00022 0.00023 0.00046 2.65374 R49 2.66355 0.00020 -0.00054 0.00189 0.00135 2.66490 R50 2.69258 0.00094 -0.00033 0.00191 0.00157 2.69415 R51 2.63224 -0.00037 0.00059 -0.00187 -0.00129 2.63095 R52 2.61492 -0.00015 0.00021 -0.00128 -0.00108 2.61384 R53 2.04646 0.00005 -0.00007 0.00017 0.00010 2.04656 R54 2.05245 0.00002 -0.00003 -0.00009 -0.00013 2.05232 A1 1.76552 -0.00005 -0.00013 -0.00037 -0.00050 1.76502 A2 1.77457 -0.00018 -0.00013 0.00024 0.00012 1.77468 A3 2.04331 -0.00017 -0.00019 0.00053 0.00034 2.04366 A4 1.78912 -0.00004 -0.00097 0.00284 0.00187 1.79099 A5 2.02256 0.00009 0.00031 -0.00187 -0.00157 2.02099 A6 2.02708 0.00029 0.00087 -0.00087 0.00000 2.02708 A7 2.07467 -0.00026 -0.00066 -0.00025 -0.00091 2.07377 A8 1.92483 0.00022 -0.00083 -0.00173 -0.00256 1.92227 A9 1.92916 0.00024 -0.00064 0.00059 -0.00005 1.92911 A10 1.90919 0.00140 0.00529 -0.00098 0.00431 1.91350 A11 1.86302 0.00159 0.00214 -0.00020 0.00194 1.86495 A12 1.86705 -0.00074 -0.00296 -0.00147 -0.00444 1.86262 A13 2.03995 -0.00102 -0.00152 0.00347 0.00193 2.04188 A14 2.13394 0.00106 0.00140 -0.00230 -0.00094 2.13301 A15 2.10928 -0.00004 0.00009 -0.00116 -0.00099 2.10829 A16 2.23359 -0.00013 0.00063 -0.00095 -0.00025 2.23334 A17 2.01560 0.00019 -0.00009 0.00045 0.00033 2.01593 A18 2.03358 -0.00006 -0.00055 0.00048 -0.00010 2.03348 A19 2.08749 -0.00043 -0.00062 0.00015 -0.00039 2.08710 A20 2.06340 0.00014 0.00004 0.00023 0.00029 2.06369 A21 1.93399 -0.00664 -0.01208 -0.00537 -0.01754 1.91645 A22 1.98162 -0.00377 -0.00016 0.00194 0.00195 1.98357 A23 1.84946 0.00297 0.00835 -0.00006 0.00817 1.85763 A24 1.92615 0.01084 0.00452 0.00155 0.00617 1.93232 A25 1.89134 -0.00172 0.00222 0.00352 0.00562 1.89696 A26 1.87676 -0.00191 -0.00225 -0.00138 -0.00358 1.87317 A27 1.89015 0.00344 0.00426 0.00475 0.00900 1.89915 A28 1.91972 -0.00185 -0.00151 0.00221 0.00073 1.92045 A29 1.91576 -0.00011 0.00127 -0.00191 -0.00067 1.91508 A30 1.94949 -0.00201 -0.00043 -0.00282 -0.00323 1.94626 A31 1.89142 0.00011 -0.00166 -0.00264 -0.00428 1.88714 A32 1.89703 0.00045 -0.00199 0.00030 -0.00165 1.89538 A33 1.94280 0.00741 0.00418 -0.00570 -0.00126 1.94154 A34 1.89734 -0.00538 -0.01362 -0.00325 -0.01698 1.88036 A35 1.90467 0.00086 0.01251 0.00082 0.01335 1.91801 A36 1.94358 -0.00306 -0.00347 0.00414 0.00081 1.94438 A37 1.88614 -0.00113 0.00082 0.00111 0.00217 1.88832 A38 1.88823 0.00128 -0.00057 0.00313 0.00248 1.89071 A39 1.84904 -0.00037 -0.00183 0.00121 -0.00062 1.84842 A40 1.89905 -0.00004 -0.00092 -0.00046 -0.00138 1.89767 A41 1.92461 0.00015 0.00179 -0.00253 -0.00074 1.92387 A42 1.93933 0.00023 -0.00021 0.00143 0.00122 1.94055 A43 1.93054 -0.00000 -0.00053 0.00099 0.00045 1.93099 A44 1.91997 0.00002 0.00158 -0.00064 0.00094 1.92091 A45 1.96502 0.00103 0.00282 0.00214 0.00501 1.97004 A46 1.86766 -0.00069 -0.00221 0.00024 -0.00191 1.86576 A47 1.89992 -0.00043 0.00108 -0.00499 -0.00387 1.89605 A48 1.91992 -0.00046 -0.00017 0.00340 0.00323 1.92315 A49 1.91005 0.00036 -0.00060 -0.00027 -0.00087 1.90919 A50 1.89989 0.00014 -0.00120 -0.00066 -0.00190 1.89799 A51 1.94464 -0.00014 -0.00187 0.00367 0.00181 1.94645 A52 1.93985 0.00004 -0.00083 0.00220 0.00139 1.94124 A53 1.94669 0.00007 0.00315 -0.00775 -0.00459 1.94210 A54 1.88375 -0.00008 -0.00190 0.00393 0.00207 1.88582 A55 1.86263 0.00020 0.00095 -0.00157 -0.00062 1.86201 A56 1.88285 -0.00009 0.00039 -0.00040 -0.00000 1.88285 A57 1.93655 0.00031 0.00004 0.00217 0.00221 1.93876 A58 1.93447 -0.00013 -0.00053 0.00045 -0.00008 1.93439 A59 1.96465 0.00006 0.00130 -0.00404 -0.00274 1.96190 A60 1.87083 -0.00003 -0.00035 0.00118 0.00082 1.87165 A61 1.87033 -0.00015 -0.00010 -0.00030 -0.00039 1.86993 A62 1.88306 -0.00007 -0.00044 0.00073 0.00029 1.88334 A63 2.09013 -0.00008 -0.00027 0.00074 0.00019 2.09032 A64 2.14111 -0.00036 0.00026 -0.00145 -0.00147 2.13964 A65 2.05193 0.00044 -0.00014 0.00094 0.00064 2.05256 A66 2.06808 -0.00060 -0.00014 -0.00028 -0.00043 2.06765 A67 2.02966 0.00012 0.00014 -0.00010 0.00010 2.02977 A68 2.18541 0.00049 -0.00009 0.00038 0.00029 2.18570 A69 2.14505 0.00000 0.00002 -0.00017 -0.00015 2.14490 A70 2.17495 0.00005 0.00003 -0.00002 -0.00000 2.17494 A71 1.96317 -0.00005 -0.00006 0.00021 0.00016 1.96334 A72 2.16611 0.00003 -0.00046 0.00007 -0.00035 2.16576 A73 2.07363 0.00028 0.00027 0.00009 0.00037 2.07400 A74 2.04343 -0.00031 0.00017 -0.00015 -0.00001 2.04342 A75 2.05780 -0.00024 -0.00205 0.00238 0.00039 2.05819 A76 2.15332 -0.00016 0.00145 -0.00348 -0.00206 2.15127 A77 2.07206 0.00040 0.00058 0.00109 0.00167 2.07372 A78 2.13262 -0.00006 0.00056 -0.00128 -0.00070 2.13192 A79 2.06937 0.00022 0.00021 0.00051 0.00070 2.07007 A80 2.08117 -0.00015 -0.00078 0.00077 -0.00000 2.08117 A81 2.10675 0.00088 0.00337 -0.00820 -0.00478 2.10197 A82 2.07505 -0.00095 -0.00324 0.00697 0.00378 2.07883 A83 2.10131 0.00007 -0.00030 0.00128 0.00099 2.10230 A84 2.12964 0.00006 0.00275 -0.00868 -0.00590 2.12374 A85 2.08840 -0.00010 -0.00309 0.00807 0.00501 2.09341 A86 2.06449 0.00003 0.00023 0.00065 0.00088 2.06537 A87 2.11506 -0.00024 -0.00030 -0.00185 -0.00215 2.11291 A88 2.09687 -0.00025 0.00015 -0.00164 -0.00149 2.09538 A89 2.07006 0.00048 0.00009 0.00317 0.00326 2.07332 A90 2.13163 -0.00011 0.00050 -0.00211 -0.00161 2.13002 A91 2.03476 0.00022 0.00092 -0.00012 0.00081 2.03556 A92 2.11679 -0.00011 -0.00144 0.00223 0.00080 2.11760 D1 3.08589 0.00005 -0.00388 -0.01181 -0.01570 3.07020 D2 -1.35707 -0.00004 -0.00497 -0.00886 -0.01383 -1.37089 D3 0.87094 0.00008 -0.00406 -0.00945 -0.01351 0.85743 D4 -1.63654 -0.00055 -0.00251 -0.04134 -0.04385 -1.68039 D5 2.81797 -0.00033 -0.00209 -0.04223 -0.04433 2.77365 D6 0.59199 -0.00074 -0.00265 -0.04212 -0.04477 0.54722 D7 2.70182 -0.00000 -0.00401 -0.00908 -0.01308 2.68874 D8 -1.75971 -0.00012 -0.00443 -0.00863 -0.01307 -1.77278 D9 0.46339 0.00016 -0.00424 -0.00938 -0.01362 0.44977 D10 3.08819 -0.00006 -0.00011 -0.00675 -0.00686 3.08134 D11 -1.10858 -0.00001 -0.00183 -0.00463 -0.00647 -1.11505 D12 0.99865 0.00008 0.00063 -0.00727 -0.00664 0.99202 D13 1.56203 0.00405 0.06366 -0.06522 -0.00173 1.56030 D14 -0.61714 -0.00223 0.06697 -0.06450 0.00245 -0.61469 D15 -2.67312 0.00028 0.06415 -0.06385 0.00047 -2.67265 D16 -3.01797 0.00111 -0.00225 0.01566 0.01339 -3.00458 D17 -0.88306 -0.00031 -0.00092 0.01660 0.01566 -0.86740 D18 1.20339 -0.00097 -0.00352 0.01715 0.01366 1.21705 D19 -0.71661 -0.00384 -0.12350 -0.01276 -0.13618 -0.85279 D20 -2.86368 -0.00118 -0.11312 -0.01199 -0.12493 -2.98860 D21 1.36364 -0.00013 -0.11098 -0.01437 -0.12562 1.23802 D22 -1.43435 0.00077 0.00229 -0.00683 -0.00455 -1.43890 D23 0.67710 0.00037 0.00239 -0.00115 0.00124 0.67834 D24 2.72772 -0.00006 0.00038 -0.00441 -0.00403 2.72369 D25 1.70192 0.00067 -0.00026 -0.00365 -0.00392 1.69800 D26 -2.46981 0.00027 -0.00015 0.00202 0.00187 -2.46794 D27 -0.41919 -0.00016 -0.00217 -0.00123 -0.00340 -0.42259 D28 0.11450 0.00042 0.00479 0.00245 0.00724 0.12174 D29 -3.01881 0.00037 0.00922 0.00222 0.01145 -3.00736 D30 -3.02186 0.00051 0.00731 -0.00068 0.00662 -3.01524 D31 0.12802 0.00046 0.01174 -0.00091 0.01083 0.13885 D32 3.02027 -0.00037 -0.00859 -0.00114 -0.00972 3.01055 D33 -0.12200 -0.00046 -0.00670 -0.00706 -0.01375 -0.13575 D34 -0.12685 -0.00047 -0.01123 0.00217 -0.00906 -0.13590 D35 3.01407 -0.00056 -0.00934 -0.00374 -0.01309 3.00098 D36 3.10137 -0.00059 -0.00513 -0.02450 -0.02964 3.07173 D37 -0.04679 0.00015 0.00036 0.01486 0.01522 -0.03157 D38 -0.00806 -0.00052 -0.00498 -0.02391 -0.02890 -0.03696 D39 3.12697 0.00022 0.00051 0.01544 0.01596 -3.14026 D40 -3.11957 -0.00005 -0.00184 -0.00662 -0.00846 -3.12803 D41 0.01782 -0.00012 -0.00111 -0.00349 -0.00460 0.01321 D42 -0.01042 -0.00012 -0.00198 -0.00722 -0.00920 -0.01962 D43 3.12696 -0.00018 -0.00125 -0.00409 -0.00534 3.12162 D44 -3.12176 0.00061 0.00572 0.02420 0.02988 -3.09188 D45 0.02661 -0.00016 0.00003 -0.01639 -0.01635 0.01025 D46 -3.11406 0.00011 0.00532 0.00786 0.01317 -3.10089 D47 0.01844 0.00016 0.00045 0.00812 0.00856 0.02699 D48 -0.02724 -0.00023 -0.00215 -0.00009 -0.00223 -0.02948 D49 3.11915 -0.00030 -0.00112 -0.00418 -0.00529 3.11386 D50 0.03016 0.00020 0.00269 0.00161 0.00433 0.03449 D51 -3.10346 0.00024 0.00306 0.00105 0.00413 -3.09933 D52 3.10418 -0.00146 0.02046 0.01515 0.03566 3.13984 D53 0.98756 -0.00018 0.01971 0.01100 0.03078 1.01834 D54 -1.10173 0.00041 0.02335 0.01406 0.03750 -1.06422 D55 -0.96877 -0.00319 0.01502 0.01484 0.02977 -0.93900 D56 -3.08539 -0.00192 0.01427 0.01069 0.02488 -3.06051 D57 1.10851 -0.00133 0.01790 0.01375 0.03161 1.14011 D58 1.08197 -0.00036 0.01620 0.01614 0.03232 1.11429 D59 -1.03465 0.00091 0.01545 0.01199 0.02744 -1.00721 D60 -3.12394 0.00150 0.01909 0.01505 0.03416 -3.08977 D61 -2.88669 0.00247 0.00416 0.04810 0.05224 -2.83445 D62 -0.76636 -0.00137 -0.01269 0.04286 0.03027 -0.73608 D63 1.30522 -0.00231 -0.01467 0.04980 0.03515 1.34037 D64 1.21311 0.00556 0.01677 0.05253 0.06919 1.28230 D65 -2.94974 0.00171 -0.00007 0.04729 0.04722 -2.90251 D66 -0.87816 0.00078 -0.00205 0.05424 0.05210 -0.82606 D67 -0.84661 0.00273 0.01288 0.04825 0.06111 -0.78550 D68 1.27373 -0.00112 -0.00396 0.04300 0.03914 1.31287 D69 -2.93788 -0.00205 -0.00594 0.04995 0.04402 -2.89386 D70 0.97044 -0.00095 -0.01381 0.01133 -0.00250 0.96795 D71 -1.08933 -0.00081 -0.01153 0.01040 -0.00114 -1.09046 D72 3.05610 -0.00100 -0.01304 0.00955 -0.00350 3.05260 D73 3.06983 0.00082 -0.00973 0.01695 0.00722 3.07705 D74 1.01006 0.00096 -0.00745 0.01603 0.00858 1.01864 D75 -1.12770 0.00078 -0.00896 0.01517 0.00621 -1.12149 D76 -1.12738 0.00002 -0.01324 0.01215 -0.00109 -1.12847 D77 3.09603 0.00016 -0.01097 0.01122 0.00027 3.09630 D78 0.95828 -0.00002 -0.01247 0.01037 -0.00210 0.95618 D79 -1.70324 0.00127 -0.03148 -0.00462 -0.03617 -1.73941 D80 2.49865 0.00178 -0.03058 -0.00863 -0.03926 2.45939 D81 0.41210 0.00167 -0.02854 -0.00973 -0.03837 0.37374 D82 2.43335 -0.00236 -0.02575 0.00206 -0.02363 2.40972 D83 0.35206 -0.00185 -0.02486 -0.00195 -0.02672 0.32534 D84 -1.73449 -0.00197 -0.02281 -0.00305 -0.02583 -1.76032 D85 0.36303 0.00002 -0.02466 -0.00368 -0.02834 0.33469 D86 -1.71827 0.00053 -0.02377 -0.00769 -0.03142 -1.74969 D87 2.47837 0.00041 -0.02173 -0.00879 -0.03053 2.44784 D88 1.08021 -0.00019 0.02483 -0.14489 -0.12004 0.96017 D89 -2.04848 -0.00004 0.03068 -0.14980 -0.11911 -2.16759 D90 -3.10127 -0.00036 0.02070 -0.13591 -0.11523 3.06669 D91 0.05322 -0.00021 0.02654 -0.14082 -0.11429 -0.06107 D92 -0.99932 -0.00040 0.02279 -0.14018 -0.11740 -1.11672 D93 2.15517 -0.00024 0.02863 -0.14509 -0.11646 2.03871 D94 -1.62746 0.00059 -0.02028 0.11480 0.09452 -1.53294 D95 1.47444 0.00052 -0.02211 0.11627 0.09416 1.56860 D96 2.57925 0.00051 -0.01952 0.11164 0.09211 2.67136 D97 -0.60204 0.00045 -0.02136 0.11310 0.09175 -0.51028 D98 0.46846 0.00065 -0.01948 0.11318 0.09370 0.56216 D99 -2.71283 0.00059 -0.02131 0.11465 0.09334 -2.61949 D100 -0.05079 -0.00013 -0.00502 -0.00031 -0.00532 -0.05611 D101 3.08608 -0.00006 -0.00603 0.00372 -0.00231 3.08377 D102 3.09972 -0.00017 -0.00023 -0.00056 -0.00079 3.09893 D103 -0.04660 -0.00011 -0.00125 0.00347 0.00222 -0.04438 D104 0.01775 0.00006 0.00123 0.00141 0.00264 0.02040 D105 -3.11938 -0.00000 0.00219 -0.00239 -0.00020 -3.11958 D106 -3.11955 0.00012 0.00049 -0.00179 -0.00129 -3.12084 D107 0.02651 0.00006 0.00145 -0.00559 -0.00414 0.02237 D108 0.04537 0.00012 0.00376 -0.00256 0.00120 0.04657 D109 -3.10425 0.00007 0.00339 -0.00199 0.00140 -3.10285 D110 -3.09558 0.00021 0.00196 0.00308 0.00505 -3.09053 D111 0.03799 0.00016 0.00160 0.00364 0.00525 0.04324 D112 3.11070 0.00002 -0.00233 0.00333 0.00099 3.11168 D113 -0.08424 -0.00031 -0.00303 -0.00365 -0.00670 -0.09094 D114 -0.03158 -0.00008 -0.00044 -0.00263 -0.00308 -0.03466 D115 3.05667 -0.00041 -0.00114 -0.00961 -0.01077 3.04590 D116 3.11720 -0.00013 -0.00191 -0.00014 -0.00204 3.11515 D117 -0.02010 -0.00007 -0.00051 -0.00188 -0.00240 -0.02250 D118 -0.01667 -0.00009 -0.00156 -0.00068 -0.00223 -0.01890 D119 3.12922 -0.00003 -0.00016 -0.00241 -0.00258 3.12663 D120 -0.00735 0.00023 0.00504 0.00077 0.00575 -0.00160 D121 -3.10977 0.00029 0.00691 -0.00084 0.00601 -3.10376 D122 3.12114 0.00007 -0.00098 0.00579 0.00482 3.12596 D123 0.01872 0.00013 0.00089 0.00418 0.00508 0.02381 D124 3.13187 -0.00022 -0.00655 0.00353 -0.00309 3.12878 D125 0.04283 0.00013 -0.00584 0.01054 0.00464 0.04746 D126 0.00314 -0.00007 -0.00084 -0.00129 -0.00212 0.00103 D127 -3.08590 0.00027 -0.00013 0.00572 0.00561 -3.08029 D128 -3.11513 0.00001 0.00202 -0.00437 -0.00237 -3.11750 D129 0.02197 -0.00005 0.00058 -0.00256 -0.00200 0.01997 D130 -0.01176 -0.00004 0.00031 -0.00318 -0.00288 -0.01463 D131 3.12534 -0.00011 -0.00113 -0.00137 -0.00251 3.12283 Item Value Threshold Converged? Maximum Force 0.010839 0.002500 NO RMS Force 0.001373 0.001667 YES Maximum Displacement 0.260450 0.010000 NO RMS Displacement 0.049325 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.574208 -0.417781 -0.334648 2 8 0 5.010455 -0.667187 -0.600690 3 8 0 7.205390 -0.869789 -1.745240 4 8 0 6.665057 1.186226 -0.407035 5 8 0 1.637043 0.686118 1.595305 6 8 0 2.624023 -1.982736 -0.705871 7 8 0 0.081668 -2.337959 0.144578 8 8 0 7.162330 -1.050114 0.865523 9 8 0 0.339735 3.998932 0.427628 10 8 0 -4.011642 4.205105 -0.922040 11 7 0 -2.075040 0.090351 0.620397 12 7 0 -1.847264 4.068320 -0.197928 13 7 0 -0.824466 2.035552 0.540276 14 7 0 -4.272139 1.431958 -0.483701 15 6 0 1.590045 -0.588676 0.978639 16 6 0 2.688986 -0.688624 -0.099437 17 6 0 0.201710 -0.940464 0.381428 18 6 0 4.071547 -0.458618 0.490582 19 6 0 -0.938065 -0.525915 1.327980 20 6 0 -4.522708 -4.203326 0.214722 21 6 0 -6.879089 -2.694584 -0.822536 22 6 0 -0.707312 3.393152 0.286532 23 6 0 -1.969459 1.429278 0.314391 24 6 0 -3.092010 3.535676 -0.493545 25 6 0 -3.163529 2.063589 -0.226143 26 6 0 -3.205822 -0.632648 0.266066 27 6 0 -4.313573 0.082285 -0.266167 28 6 0 -4.472586 -2.702214 0.065890 29 6 0 -5.602368 -1.987478 -0.429408 30 6 0 -3.302704 -2.026891 0.403010 31 6 0 -5.493576 -0.618114 -0.591306 32 1 0 7.418463 1.508778 0.115032 33 1 0 7.510595 -1.790779 -1.695339 34 1 0 1.065090 1.313072 1.101085 35 1 0 3.399906 -2.061506 -1.285511 36 1 0 0.883232 -2.610438 -0.336317 37 1 0 -1.725710 5.060025 -0.373831 38 1 0 1.802518 -1.322913 1.766650 39 1 0 2.497045 0.087049 -0.857250 40 1 0 0.084565 -0.389251 -0.563336 41 1 0 4.288273 -1.180841 1.283349 42 1 0 4.160974 0.559251 0.876396 43 1 0 -0.579624 0.206661 2.049581 44 1 0 -1.296847 -1.401395 1.866888 45 1 0 -4.798268 -4.692424 -0.728214 46 1 0 -3.556236 -4.601815 0.533026 47 1 0 -5.272681 -4.505097 0.957182 48 1 0 -6.844405 -3.018618 -1.871564 49 1 0 -7.741067 -2.028713 -0.717147 50 1 0 -7.066007 -3.584910 -0.216358 51 1 0 -2.442022 -2.601711 0.721883 52 1 0 -6.317946 -0.028329 -0.981248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2152982 0.0597504 0.0489547 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3322.5039765904 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93855473 A.U. after 12 cycles Convg = 0.5778D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002341748 RMS 0.000546940 Step number 20 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.30D+00 RLast= 4.89D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00116 0.00289 0.00448 0.00503 0.00719 Eigenvalues --- 0.00883 0.00908 0.01319 0.01341 0.01439 Eigenvalues --- 0.01474 0.01636 0.01796 0.01894 0.01909 Eigenvalues --- 0.01925 0.01945 0.01998 0.02043 0.02123 Eigenvalues --- 0.02370 0.02504 0.02509 0.02581 0.02631 Eigenvalues --- 0.02764 0.02810 0.02883 0.03363 0.04341 Eigenvalues --- 0.04436 0.04544 0.04729 0.04811 0.05099 Eigenvalues --- 0.05347 0.05384 0.05456 0.05478 0.05660 Eigenvalues --- 0.05819 0.06225 0.06836 0.07145 0.07189 Eigenvalues --- 0.07239 0.07273 0.07329 0.07353 0.07968 Eigenvalues --- 0.09753 0.11579 0.13430 0.13676 0.14103 Eigenvalues --- 0.14270 0.15496 0.15791 0.15924 0.15978 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16009 0.16073 0.16161 0.16611 Eigenvalues --- 0.17275 0.17814 0.17917 0.18432 0.20361 Eigenvalues --- 0.21545 0.21665 0.21763 0.22194 0.22980 Eigenvalues --- 0.23471 0.23804 0.24095 0.24319 0.24438 Eigenvalues --- 0.24693 0.24925 0.24971 0.24979 0.25008 Eigenvalues --- 0.25025 0.25045 0.25164 0.26208 0.26998 Eigenvalues --- 0.27338 0.27769 0.29197 0.33430 0.33786 Eigenvalues --- 0.34190 0.34245 0.34292 0.34325 0.34394 Eigenvalues --- 0.34464 0.34493 0.34556 0.34583 0.34633 Eigenvalues --- 0.34716 0.35277 0.35359 0.36981 0.39241 Eigenvalues --- 0.39860 0.40650 0.40986 0.41054 0.41479 Eigenvalues --- 0.42486 0.43230 0.43419 0.43706 0.44192 Eigenvalues --- 0.44854 0.46197 0.48393 0.49436 0.50582 Eigenvalues --- 0.51354 0.51839 0.52704 0.53984 0.57127 Eigenvalues --- 0.58323 0.60896 0.61294 0.62960 0.64678 Eigenvalues --- 0.66332 0.67321 0.72271 0.77187 0.82036 Eigenvalues --- 0.94660 0.95931 0.96457 0.99927 1.02789 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.98918 0.24991 -0.85572 -0.77158 0.96324 DIIS coeff's: 0.03647 0.18306 0.20545 Cosine: 0.543 > 0.500 Length: 1.054 GDIIS step was calculated using 8 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.04910253 RMS(Int)= 0.00077695 Iteration 2 RMS(Cart)= 0.00119844 RMS(Int)= 0.00006399 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00006399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03435 0.00153 0.00223 0.00162 0.00386 3.03821 R2 3.04268 0.00166 0.00263 0.00189 0.00452 3.04720 R3 3.03907 0.00172 0.00224 0.00228 0.00452 3.04359 R4 2.79408 0.00019 -0.00022 0.00045 0.00023 2.79430 R5 2.74884 0.00015 0.00087 0.00078 0.00165 2.75048 R6 1.83592 -0.00002 -0.00060 0.00081 0.00021 1.83613 R7 1.83626 -0.00009 -0.00076 0.00085 0.00008 1.83634 R8 2.67754 -0.00110 -0.00076 -0.00268 -0.00344 2.67410 R9 1.85584 -0.00040 0.00045 -0.00184 -0.00139 1.85445 R10 2.70350 -0.00006 -0.00019 -0.00009 -0.00027 2.70323 R11 1.83623 -0.00007 0.00001 -0.00027 -0.00026 1.83597 R12 2.68813 -0.00165 -0.00006 -0.00105 -0.00111 2.68702 R13 1.83995 0.00223 0.00155 0.00064 0.00219 1.84214 R14 2.30142 0.00076 0.00018 0.00058 0.00075 2.30217 R15 2.29698 0.00041 0.00045 -0.00009 0.00036 2.29734 R16 2.78577 -0.00006 -0.00021 0.00187 0.00167 2.78744 R17 2.60310 -0.00056 -0.00205 0.00116 -0.00089 2.60221 R18 2.62321 0.00127 0.00242 0.00106 0.00348 2.62669 R19 2.66582 -0.00005 -0.00070 0.00084 0.00013 2.66595 R20 2.61882 -0.00002 -0.00072 0.00068 -0.00005 2.61877 R21 1.91711 0.00000 -0.00065 0.00080 0.00015 1.91726 R22 2.61929 -0.00060 -0.00056 -0.00026 -0.00082 2.61847 R23 2.48526 0.00005 0.00028 -0.00035 -0.00006 2.48520 R24 2.45977 0.00010 -0.00011 0.00014 0.00003 2.45981 R25 2.58461 -0.00037 -0.00054 -0.00029 -0.00084 2.58377 R26 2.91527 -0.00146 -0.00002 -0.00630 -0.00631 2.90896 R27 2.93236 0.00025 -0.00146 -0.00181 -0.00328 2.92908 R28 2.07458 0.00045 0.00224 0.00013 0.00237 2.07695 R29 2.87369 0.00011 0.00148 -0.00031 0.00117 2.87486 R30 2.08109 0.00035 0.00101 -0.00019 0.00082 2.08192 R31 2.90729 -0.00094 0.00189 0.00018 0.00208 2.90937 R32 2.07882 0.00104 0.00244 -0.00070 0.00174 2.08055 R33 2.06755 0.00023 -0.00000 0.00055 0.00055 2.06809 R34 2.06396 -0.00016 -0.00071 0.00022 -0.00049 2.06347 R35 2.05785 0.00022 0.00034 0.00125 0.00158 2.05943 R36 2.05764 -0.00012 0.00068 -0.00102 -0.00035 2.05730 R37 2.85217 -0.00000 0.00031 -0.00008 0.00022 2.85240 R38 2.07378 -0.00051 -0.00041 -0.00181 -0.00223 2.07155 R39 2.06506 0.00021 0.00069 0.00049 0.00117 2.06624 R40 2.07420 0.00003 -0.00109 0.00113 0.00004 2.07424 R41 2.85628 0.00003 0.00085 -0.00058 0.00027 2.85655 R42 2.07583 0.00005 -0.00029 0.00041 0.00012 2.07595 R43 2.06793 -0.00007 0.00034 -0.00056 -0.00022 2.06771 R44 2.06584 0.00023 -0.00041 0.00131 0.00090 2.06674 R45 2.75170 -0.00001 0.00015 0.00045 0.00062 2.75232 R46 2.83059 -0.00002 -0.00072 0.00137 0.00066 2.83125 R47 2.68681 0.00021 0.00049 -0.00015 0.00034 2.68715 R48 2.65374 0.00018 -0.00078 0.00078 0.00001 2.65375 R49 2.66490 0.00005 -0.00095 0.00094 0.00000 2.66491 R50 2.69415 0.00040 -0.00043 0.00141 0.00096 2.69512 R51 2.63095 -0.00026 0.00094 -0.00133 -0.00039 2.63056 R52 2.61384 -0.00011 0.00126 -0.00123 0.00002 2.61386 R53 2.04656 0.00011 0.00028 0.00073 0.00101 2.04757 R54 2.05232 0.00001 -0.00035 0.00047 0.00012 2.05244 A1 1.76502 -0.00013 0.00006 -0.00173 -0.00166 1.76336 A2 1.77468 -0.00020 -0.00031 -0.00085 -0.00116 1.77352 A3 2.04366 0.00000 -0.00069 0.00163 0.00095 2.04460 A4 1.79099 0.00003 -0.00130 0.00063 -0.00067 1.79032 A5 2.02099 0.00006 0.00083 -0.00024 0.00059 2.02158 A6 2.02708 0.00018 0.00111 0.00022 0.00132 2.02841 A7 2.07377 -0.00016 -0.00181 -0.00113 -0.00294 2.07082 A8 1.92227 0.00010 0.00102 -0.00234 -0.00132 1.92095 A9 1.92911 0.00013 0.00075 -0.00103 -0.00027 1.92883 A10 1.91350 0.00020 0.01122 -0.00940 0.00182 1.91532 A11 1.86495 0.00055 0.00057 0.00016 0.00073 1.86569 A12 1.86262 -0.00200 0.00186 -0.00556 -0.00370 1.85892 A13 2.04188 -0.00098 -0.00004 -0.00018 -0.00021 2.04166 A14 2.13301 0.00093 0.00074 0.00098 0.00172 2.13473 A15 2.10829 0.00005 -0.00073 -0.00079 -0.00150 2.10679 A16 2.23334 -0.00001 0.00001 -0.00023 -0.00023 2.23311 A17 2.01593 0.00008 0.00026 0.00031 0.00057 2.01651 A18 2.03348 -0.00007 -0.00029 -0.00007 -0.00035 2.03313 A19 2.08710 -0.00027 -0.00081 -0.00045 -0.00127 2.08583 A20 2.06369 0.00013 0.00019 -0.00041 -0.00021 2.06348 A21 1.91645 -0.00181 -0.01173 0.00140 -0.01047 1.90598 A22 1.98357 -0.00055 -0.00278 0.00012 -0.00245 1.98112 A23 1.85763 0.00089 0.01029 0.00138 0.01154 1.86917 A24 1.93232 0.00234 0.00999 -0.00642 0.00374 1.93606 A25 1.89696 -0.00049 -0.00652 0.00254 -0.00416 1.89281 A26 1.87317 -0.00043 0.00071 0.00147 0.00226 1.87543 A27 1.89915 -0.00047 -0.00326 -0.00464 -0.00791 1.89124 A28 1.92045 0.00018 -0.00010 0.00374 0.00364 1.92409 A29 1.91508 0.00027 0.00071 0.00262 0.00330 1.91839 A30 1.94626 -0.00011 0.00027 -0.00321 -0.00287 1.94339 A31 1.88714 0.00044 0.00580 0.00013 0.00596 1.89309 A32 1.89538 -0.00030 -0.00340 0.00140 -0.00193 1.89345 A33 1.94154 0.00229 0.00971 -0.00276 0.00716 1.94870 A34 1.88036 -0.00171 -0.00764 0.00230 -0.00548 1.87488 A35 1.91801 0.00035 0.00731 0.00052 0.00778 1.92580 A36 1.94438 -0.00080 -0.00349 -0.00223 -0.00555 1.93884 A37 1.88832 -0.00051 -0.00309 -0.00030 -0.00312 1.88520 A38 1.89071 0.00037 -0.00337 0.00263 -0.00079 1.88992 A39 1.84842 -0.00014 -0.00156 -0.00073 -0.00229 1.84613 A40 1.89767 -0.00007 0.00005 -0.00111 -0.00106 1.89661 A41 1.92387 0.00021 -0.00027 0.00072 0.00044 1.92431 A42 1.94055 0.00006 0.00059 0.00035 0.00094 1.94149 A43 1.93099 -0.00015 0.00092 -0.00046 0.00046 1.93145 A44 1.92091 0.00008 0.00018 0.00116 0.00134 1.92225 A45 1.97004 0.00028 0.00503 0.00132 0.00641 1.97645 A46 1.86576 -0.00028 -0.00669 0.00082 -0.00573 1.86003 A47 1.89605 -0.00007 -0.00092 -0.00150 -0.00243 1.89362 A48 1.92315 -0.00038 -0.00350 0.00182 -0.00165 1.92151 A49 1.90919 0.00034 0.00618 -0.00323 0.00292 1.91211 A50 1.89799 0.00010 -0.00071 0.00084 0.00009 1.89808 A51 1.94645 -0.00025 -0.00301 0.00081 -0.00214 1.94431 A52 1.94124 0.00002 -0.00117 0.00068 -0.00041 1.94083 A53 1.94210 0.00022 0.00492 -0.00255 0.00238 1.94448 A54 1.88582 0.00000 -0.00274 0.00186 -0.00075 1.88506 A55 1.86201 0.00017 0.00202 0.00065 0.00267 1.86468 A56 1.88285 -0.00016 -0.00031 -0.00141 -0.00171 1.88114 A57 1.93876 0.00025 0.00032 0.00249 0.00282 1.94158 A58 1.93439 -0.00009 -0.00101 -0.00006 -0.00108 1.93332 A59 1.96190 -0.00001 0.00208 -0.00273 -0.00065 1.96125 A60 1.87165 0.00003 -0.00014 0.00125 0.00112 1.87277 A61 1.86993 -0.00012 0.00009 -0.00047 -0.00036 1.86957 A62 1.88334 -0.00006 -0.00146 -0.00039 -0.00186 1.88148 A63 2.09032 -0.00010 -0.00086 0.00059 -0.00008 2.09024 A64 2.13964 -0.00004 0.00079 -0.00124 -0.00027 2.13936 A65 2.05256 0.00022 0.00006 0.00076 0.00096 2.05352 A66 2.06765 -0.00034 0.00005 -0.00060 -0.00057 2.06708 A67 2.02977 0.00004 -0.00062 0.00013 -0.00048 2.02928 A68 2.18570 0.00031 0.00049 0.00040 0.00092 2.18661 A69 2.14490 0.00002 -0.00001 0.00030 0.00028 2.14518 A70 2.17494 0.00003 -0.00030 0.00039 0.00010 2.17504 A71 1.96334 -0.00005 0.00028 -0.00069 -0.00038 1.96296 A72 2.16576 0.00005 -0.00005 0.00028 0.00022 2.16598 A73 2.07400 0.00017 0.00084 -0.00055 0.00027 2.07427 A74 2.04342 -0.00022 -0.00084 0.00027 -0.00053 2.04289 A75 2.05819 -0.00040 -0.00123 0.00009 -0.00112 2.05707 A76 2.15127 0.00018 -0.00139 0.00032 -0.00106 2.15021 A77 2.07372 0.00021 0.00259 -0.00044 0.00215 2.07587 A78 2.13192 0.00009 -0.00051 0.00074 0.00024 2.13216 A79 2.07007 0.00008 0.00237 -0.00109 0.00128 2.07136 A80 2.08117 -0.00017 -0.00189 0.00036 -0.00154 2.07963 A81 2.10197 0.00086 0.00629 -0.00106 0.00528 2.10725 A82 2.07883 -0.00086 -0.00573 0.00060 -0.00508 2.07375 A83 2.10230 -0.00001 -0.00070 0.00051 -0.00018 2.10212 A84 2.12374 -0.00009 0.00362 -0.00409 -0.00046 2.12329 A85 2.09341 -0.00000 -0.00453 0.00447 -0.00003 2.09337 A86 2.06537 0.00009 0.00100 -0.00028 0.00070 2.06607 A87 2.11291 -0.00014 -0.00125 -0.00024 -0.00151 2.11140 A88 2.09538 -0.00008 -0.00405 0.00072 -0.00333 2.09205 A89 2.07332 0.00020 0.00487 -0.00075 0.00413 2.07744 A90 2.13002 0.00000 0.00011 -0.00031 -0.00022 2.12980 A91 2.03556 0.00015 0.00192 -0.00027 0.00167 2.03723 A92 2.11760 -0.00015 -0.00205 0.00059 -0.00145 2.11614 D1 3.07020 0.00013 0.00584 -0.00427 0.00157 3.07176 D2 -1.37089 0.00008 0.00441 -0.00430 0.00011 -1.37078 D3 0.85743 0.00015 0.00515 -0.00363 0.00152 0.85895 D4 -1.68039 -0.00049 0.01889 -0.02987 -0.01098 -1.69137 D5 2.77365 -0.00025 0.01953 -0.02864 -0.00910 2.76454 D6 0.54722 -0.00055 0.01859 -0.02926 -0.01067 0.53655 D7 2.68874 0.00012 0.00414 -0.00325 0.00089 2.68963 D8 -1.77278 -0.00006 0.00378 -0.00515 -0.00137 -1.77416 D9 0.44977 0.00016 0.00455 -0.00483 -0.00027 0.44950 D10 3.08134 -0.00001 0.00465 -0.00217 0.00248 3.08382 D11 -1.11505 -0.00005 0.00451 -0.00274 0.00177 -1.11328 D12 0.99202 0.00014 0.00460 -0.00158 0.00302 0.99504 D13 1.56030 0.00116 0.08356 -0.00458 0.07865 1.63895 D14 -0.61469 -0.00012 0.08087 0.00270 0.08361 -0.53108 D15 -2.67265 0.00014 0.07445 -0.00008 0.07466 -2.59799 D16 -3.00458 0.00013 -0.01656 0.01024 -0.00632 -3.01090 D17 -0.86740 -0.00019 -0.01828 0.00563 -0.01270 -0.88010 D18 1.21705 -0.00028 -0.02209 0.01130 -0.01075 1.20630 D19 -0.85279 -0.00134 -0.00425 -0.00996 -0.01415 -0.86694 D20 -2.98860 -0.00064 -0.00132 -0.00699 -0.00808 -2.99668 D21 1.23802 -0.00028 0.00382 -0.01176 -0.00824 1.22979 D22 -1.43890 0.00069 0.01054 -0.00762 0.00291 -1.43600 D23 0.67834 0.00020 0.00484 -0.00398 0.00087 0.67921 D24 2.72369 0.00014 0.00003 -0.00333 -0.00330 2.72038 D25 1.69800 0.00058 0.00816 -0.00483 0.00332 1.70132 D26 -2.46794 0.00009 0.00246 -0.00120 0.00128 -2.46666 D27 -0.42259 0.00002 -0.00234 -0.00055 -0.00289 -0.42549 D28 0.12174 0.00031 0.01478 -0.00236 0.01243 0.13416 D29 -3.00736 0.00015 0.01753 0.00302 0.02056 -2.98680 D30 -3.01524 0.00042 0.01713 -0.00511 0.01201 -3.00322 D31 0.13885 0.00026 0.01988 0.00027 0.02015 0.15900 D32 3.01055 -0.00023 -0.01868 -0.00241 -0.02107 2.98948 D33 -0.13575 -0.00025 -0.01629 -0.01038 -0.02667 -0.16242 D34 -0.13590 -0.00035 -0.02112 0.00048 -0.02064 -0.15655 D35 3.00098 -0.00037 -0.01873 -0.00749 -0.02624 2.97474 D36 3.07173 0.00130 0.01087 0.00128 0.01215 3.08388 D37 -0.03157 -0.00099 -0.01284 -0.00180 -0.01464 -0.04621 D38 -0.03696 0.00135 0.01159 0.00082 0.01241 -0.02455 D39 -3.14026 -0.00094 -0.01212 -0.00226 -0.01439 3.12854 D40 -3.12803 0.00045 0.00539 -0.00398 0.00140 -3.12663 D41 0.01321 0.00021 -0.00053 0.00170 0.00117 0.01438 D42 -0.01962 0.00040 0.00467 -0.00351 0.00115 -0.01847 D43 3.12162 0.00017 -0.00125 0.00218 0.00092 3.12254 D44 -3.09188 -0.00130 -0.00903 -0.00072 -0.00975 -3.10163 D45 0.01025 0.00106 0.01536 0.00250 0.01787 0.02812 D46 -3.10089 -0.00062 -0.00230 0.00239 0.00010 -3.10079 D47 0.02699 -0.00044 -0.00533 -0.00352 -0.00885 0.01814 D48 -0.02948 -0.00025 -0.00840 0.00167 -0.00672 -0.03620 D49 3.11386 -0.00003 -0.00194 0.00259 0.00067 3.11452 D50 0.03449 0.00011 0.00711 -0.00079 0.00634 0.04083 D51 -3.09933 0.00016 0.00963 -0.00182 0.00780 -3.09153 D52 3.13984 -0.00029 -0.02177 -0.00277 -0.02448 3.11536 D53 1.01834 -0.00013 -0.01971 -0.00227 -0.02193 0.99641 D54 -1.06422 0.00002 -0.01956 -0.00217 -0.02162 -1.08584 D55 -0.93900 -0.00062 -0.02626 -0.00623 -0.03259 -0.97159 D56 -3.06051 -0.00046 -0.02420 -0.00574 -0.03004 -3.09055 D57 1.14011 -0.00031 -0.02405 -0.00563 -0.02972 1.11039 D58 1.11429 -0.00008 -0.02355 -0.00664 -0.03019 1.08410 D59 -1.00721 0.00008 -0.02149 -0.00614 -0.02764 -1.03485 D60 -3.08977 0.00024 -0.02134 -0.00603 -0.02732 -3.11710 D61 -2.83445 0.00042 -0.03566 0.00875 -0.02690 -2.86135 D62 -0.73608 -0.00073 -0.04119 0.00828 -0.03278 -0.76886 D63 1.34037 -0.00108 -0.04894 0.01000 -0.03894 1.30143 D64 1.28230 0.00139 -0.02583 0.01184 -0.01412 1.26818 D65 -2.90251 0.00024 -0.03136 0.01138 -0.02000 -2.92251 D66 -0.82606 -0.00011 -0.03912 0.01309 -0.02617 -0.85222 D67 -0.78550 0.00092 -0.02407 0.01150 -0.01257 -0.79806 D68 1.31287 -0.00023 -0.02960 0.01103 -0.01844 1.29443 D69 -2.89386 -0.00058 -0.03736 0.01274 -0.02461 -2.91847 D70 0.96795 0.00017 0.00586 -0.00321 0.00265 0.97059 D71 -1.09046 0.00031 0.00641 -0.00163 0.00477 -1.08570 D72 3.05260 0.00027 0.00511 -0.00303 0.00207 3.05467 D73 3.07705 -0.00037 0.00189 -0.00865 -0.00676 3.07028 D74 1.01864 -0.00024 0.00243 -0.00707 -0.00464 1.01400 D75 -1.12149 -0.00028 0.00113 -0.00847 -0.00734 -1.12883 D76 -1.12847 -0.00008 0.00712 -0.00952 -0.00239 -1.13086 D77 3.09630 0.00005 0.00767 -0.00795 -0.00027 3.09603 D78 0.95618 0.00001 0.00637 -0.00935 -0.00297 0.95321 D79 -1.73941 0.00025 -0.00721 0.00099 -0.00633 -1.74574 D80 2.45939 0.00068 0.00006 -0.00219 -0.00213 2.45726 D81 0.37374 0.00058 -0.00065 -0.00232 -0.00305 0.37069 D82 2.40972 -0.00096 -0.01242 0.00428 -0.00814 2.40158 D83 0.32534 -0.00053 -0.00515 0.00111 -0.00395 0.32139 D84 -1.76032 -0.00063 -0.00586 0.00098 -0.00486 -1.76518 D85 0.33469 -0.00008 -0.00486 0.00432 -0.00056 0.33413 D86 -1.74969 0.00034 0.00241 0.00115 0.00363 -1.74606 D87 2.44784 0.00025 0.00169 0.00101 0.00272 2.45056 D88 0.96017 0.00010 0.09187 -0.05979 0.03213 0.99230 D89 -2.16759 0.00012 0.09419 -0.06360 0.03064 -2.13695 D90 3.06669 -0.00005 0.08586 -0.05640 0.02943 3.09611 D91 -0.06107 -0.00003 0.08819 -0.06020 0.02794 -0.03313 D92 -1.11672 -0.00009 0.08805 -0.05946 0.02859 -1.08813 D93 2.03871 -0.00008 0.09038 -0.06326 0.02710 2.06581 D94 -1.53294 0.00062 -0.04019 0.10950 0.06930 -1.46364 D95 1.56860 0.00065 -0.03631 0.11249 0.07619 1.64479 D96 2.67136 0.00048 -0.03958 0.10635 0.06677 2.73813 D97 -0.51028 0.00050 -0.03570 0.10934 0.07366 -0.43663 D98 0.56216 0.00063 -0.03840 0.10877 0.07036 0.63252 D99 -2.61949 0.00066 -0.03452 0.11177 0.07725 -2.54224 D100 -0.05611 0.00004 -0.00497 -0.00147 -0.00644 -0.06255 D101 3.08377 -0.00017 -0.01133 -0.00238 -0.01370 3.07007 D102 3.09893 -0.00013 -0.00199 0.00434 0.00234 3.10127 D103 -0.04438 -0.00034 -0.00834 0.00342 -0.00493 -0.04931 D104 0.02040 -0.00001 -0.00149 0.00267 0.00118 0.02158 D105 -3.11958 0.00019 0.00453 0.00354 0.00805 -3.11153 D106 -3.12084 0.00023 0.00455 -0.00312 0.00141 -3.11942 D107 0.02237 0.00043 0.01056 -0.00226 0.00828 0.03066 D108 0.04657 0.00016 0.00728 -0.00022 0.00706 0.05362 D109 -3.10285 0.00011 0.00479 0.00081 0.00560 -3.09725 D110 -3.09053 0.00018 0.00502 0.00739 0.01242 -3.07811 D111 0.04324 0.00013 0.00253 0.00841 0.01096 0.05420 D112 3.11168 -0.00005 -0.00345 0.00297 -0.00048 3.11120 D113 -0.09094 -0.00022 -0.01064 -0.00225 -0.01290 -0.10384 D114 -0.03466 -0.00008 -0.00105 -0.00507 -0.00614 -0.04080 D115 3.04590 -0.00025 -0.00825 -0.01029 -0.01856 3.02734 D116 3.11515 -0.00010 -0.00346 -0.00224 -0.00567 3.10948 D117 -0.02250 -0.00007 -0.00218 -0.00276 -0.00497 -0.02747 D118 -0.01890 -0.00005 -0.00103 -0.00324 -0.00426 -0.02316 D119 3.12663 -0.00002 0.00025 -0.00376 -0.00356 3.12308 D120 -0.00160 0.00018 0.00965 0.00789 0.01736 0.01576 D121 -3.10376 0.00015 0.00589 0.00483 0.01060 -3.09317 D122 3.12596 0.00015 0.00711 0.01175 0.01884 -3.13838 D123 0.02381 0.00013 0.00335 0.00869 0.01207 0.03588 D124 3.12878 -0.00007 -0.00402 0.00026 -0.00396 3.12482 D125 0.04746 0.00011 0.00338 0.00536 0.00861 0.05608 D126 0.00103 -0.00005 -0.00196 -0.00354 -0.00549 -0.00446 D127 -3.08029 0.00012 0.00543 0.00157 0.00708 -3.07321 D128 -3.11750 -0.00009 -0.00560 -0.00808 -0.01378 -3.13128 D129 0.01997 -0.00012 -0.00690 -0.00753 -0.01451 0.00546 D130 -0.01463 -0.00007 -0.00185 -0.00527 -0.00714 -0.02178 D131 3.12283 -0.00010 -0.00316 -0.00473 -0.00787 3.11496 Item Value Threshold Converged? Maximum Force 0.002342 0.002500 YES RMS Force 0.000547 0.001667 YES Maximum Displacement 0.209570 0.010000 NO RMS Displacement 0.049079 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.580718 -0.400606 -0.312244 2 8 0 5.022520 -0.687364 -0.585468 3 8 0 7.235594 -0.912224 -1.694114 4 8 0 6.647196 1.201393 -0.464587 5 8 0 1.637908 0.702510 1.521667 6 8 0 2.654603 -2.046241 -0.645378 7 8 0 0.080357 -2.353266 0.133291 8 8 0 7.163709 -0.963998 0.924368 9 8 0 0.359334 3.978855 0.372715 10 8 0 -4.026727 4.221391 -0.856152 11 7 0 -2.073790 0.085019 0.603668 12 7 0 -1.842382 4.064777 -0.198016 13 7 0 -0.812087 2.020868 0.499100 14 7 0 -4.287641 1.443208 -0.445206 15 6 0 1.589671 -0.592481 0.953248 16 6 0 2.697007 -0.721085 -0.108296 17 6 0 0.205781 -0.954582 0.356386 18 6 0 4.068746 -0.437310 0.485162 19 6 0 -0.932992 -0.534928 1.303679 20 6 0 -4.516563 -4.204031 0.157337 21 6 0 -6.914970 -2.672941 -0.764511 22 6 0 -0.692057 3.377302 0.242860 23 6 0 -1.965504 1.422767 0.295584 24 6 0 -3.098200 3.542213 -0.463106 25 6 0 -3.169277 2.066948 -0.211617 26 6 0 -3.212490 -0.633165 0.257783 27 6 0 -4.329030 0.091736 -0.242102 28 6 0 -4.479641 -2.699480 0.041918 29 6 0 -5.622796 -1.974605 -0.407286 30 6 0 -3.303384 -2.030194 0.367843 31 6 0 -5.516916 -0.602918 -0.550436 32 1 0 7.388967 1.561852 0.049362 33 1 0 7.561987 -1.821652 -1.591677 34 1 0 1.017465 1.296252 1.046764 35 1 0 3.431418 -2.142669 -1.220856 36 1 0 0.878057 -2.628555 -0.354724 37 1 0 -1.721236 5.058227 -0.364559 38 1 0 1.797628 -1.307931 1.761240 39 1 0 2.502721 0.013544 -0.905994 40 1 0 0.088500 -0.404091 -0.589852 41 1 0 4.289153 -1.114745 1.315939 42 1 0 4.137456 0.600422 0.817923 43 1 0 -0.571127 0.201379 2.021023 44 1 0 -1.293798 -1.405957 1.848053 45 1 0 -4.781371 -4.672106 -0.797897 46 1 0 -3.546942 -4.600491 0.470688 47 1 0 -5.265264 -4.531424 0.890195 48 1 0 -6.892161 -3.048874 -1.796478 49 1 0 -7.762122 -1.984720 -0.687539 50 1 0 -7.119176 -3.528561 -0.114644 51 1 0 -2.429417 -2.607592 0.645010 52 1 0 -6.350500 -0.008261 -0.912573 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2166884 0.0596509 0.0488021 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3322.4884737900 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93909063 A.U. after 12 cycles Convg = 0.7822D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001618028 RMS 0.000360194 Step number 21 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.79D-01 DXMaxT set to 8.38D-01 Eigenvalues --- 0.00101 0.00288 0.00310 0.00510 0.00594 Eigenvalues --- 0.00887 0.01039 0.01323 0.01344 0.01439 Eigenvalues --- 0.01478 0.01688 0.01829 0.01898 0.01913 Eigenvalues --- 0.01926 0.01946 0.02001 0.02049 0.02120 Eigenvalues --- 0.02386 0.02504 0.02509 0.02588 0.02630 Eigenvalues --- 0.02766 0.02810 0.02883 0.03346 0.04363 Eigenvalues --- 0.04487 0.04594 0.04721 0.04777 0.05189 Eigenvalues --- 0.05322 0.05374 0.05461 0.05498 0.05652 Eigenvalues --- 0.05792 0.06177 0.07011 0.07154 0.07197 Eigenvalues --- 0.07230 0.07271 0.07318 0.07361 0.08036 Eigenvalues --- 0.09805 0.11570 0.13548 0.13670 0.14090 Eigenvalues --- 0.14267 0.15513 0.15789 0.15937 0.15962 Eigenvalues --- 0.15989 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16014 0.16070 0.16221 0.16700 Eigenvalues --- 0.17263 0.17848 0.17961 0.18672 0.20224 Eigenvalues --- 0.21534 0.21708 0.21789 0.22206 0.22926 Eigenvalues --- 0.23447 0.23857 0.24080 0.24332 0.24586 Eigenvalues --- 0.24833 0.24913 0.24959 0.25006 0.25019 Eigenvalues --- 0.25029 0.25167 0.25539 0.26477 0.27040 Eigenvalues --- 0.27592 0.28059 0.29242 0.33429 0.33789 Eigenvalues --- 0.34193 0.34238 0.34309 0.34346 0.34390 Eigenvalues --- 0.34461 0.34549 0.34577 0.34629 0.34654 Eigenvalues --- 0.34734 0.35269 0.35368 0.37031 0.39323 Eigenvalues --- 0.39851 0.40634 0.40937 0.41165 0.41510 Eigenvalues --- 0.42485 0.43271 0.43419 0.43716 0.44201 Eigenvalues --- 0.44841 0.46451 0.47769 0.50181 0.50590 Eigenvalues --- 0.51355 0.51830 0.53518 0.54080 0.57251 Eigenvalues --- 0.58630 0.61217 0.61781 0.64504 0.66298 Eigenvalues --- 0.66830 0.67549 0.73853 0.77187 0.82104 Eigenvalues --- 0.94662 0.95953 0.96666 0.99927 1.02882 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.91921 0.53044 -0.00332 -1.12748 -0.52296 DIIS coeff's: 0.90166 -0.13242 0.25193 0.18295 Cosine: 0.583 > 0.500 Length: 0.739 GDIIS step was calculated using 9 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.04906254 RMS(Int)= 0.00283894 Iteration 2 RMS(Cart)= 0.00297366 RMS(Int)= 0.00005393 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00005281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005281 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03821 -0.00000 0.00160 0.00035 0.00195 3.04016 R2 3.04720 0.00019 0.00189 0.00073 0.00262 3.04981 R3 3.04359 0.00018 0.00196 0.00114 0.00309 3.04668 R4 2.79430 -0.00010 -0.00007 0.00036 0.00029 2.79460 R5 2.75048 0.00011 0.00043 -0.00001 0.00042 2.75090 R6 1.83613 -0.00010 -0.00059 0.00039 -0.00021 1.83593 R7 1.83634 -0.00011 -0.00074 0.00041 -0.00033 1.83601 R8 2.67410 0.00034 0.00006 -0.00110 -0.00104 2.67306 R9 1.85445 0.00099 -0.00006 -0.00059 -0.00065 1.85380 R10 2.70323 0.00048 -0.00128 0.00048 -0.00080 2.70243 R11 1.83597 0.00013 0.00006 -0.00010 -0.00003 1.83593 R12 2.68702 -0.00162 0.00187 -0.00288 -0.00101 2.68600 R13 1.84214 0.00155 -0.00020 0.00164 0.00143 1.84357 R14 2.30217 -0.00023 0.00035 0.00051 0.00086 2.30304 R15 2.29734 -0.00003 0.00044 -0.00002 0.00043 2.29777 R16 2.78744 -0.00011 0.00036 0.00065 0.00101 2.78845 R17 2.60221 0.00007 -0.00132 0.00105 -0.00030 2.60191 R18 2.62669 -0.00033 0.00132 0.00027 0.00156 2.62825 R19 2.66595 -0.00036 -0.00056 0.00004 -0.00052 2.66543 R20 2.61877 -0.00014 -0.00056 0.00043 -0.00013 2.61864 R21 1.91726 -0.00008 -0.00068 0.00051 -0.00018 1.91709 R22 2.61847 0.00019 -0.00093 -0.00031 -0.00124 2.61723 R23 2.48520 0.00040 -0.00012 0.00035 0.00023 2.48543 R24 2.45981 0.00005 0.00015 0.00028 0.00045 2.46026 R25 2.58377 -0.00025 -0.00072 -0.00052 -0.00121 2.58256 R26 2.90896 0.00048 0.00174 -0.00502 -0.00327 2.90568 R27 2.92908 0.00081 0.00098 -0.00263 -0.00166 2.92743 R28 2.07695 -0.00003 0.00148 0.00000 0.00149 2.07844 R29 2.87486 -0.00017 0.00181 -0.00045 0.00136 2.87623 R30 2.08192 -0.00001 0.00112 -0.00039 0.00073 2.08265 R31 2.90937 -0.00054 0.00236 -0.00096 0.00141 2.91077 R32 2.08055 0.00057 0.00168 -0.00042 0.00126 2.08181 R33 2.06809 0.00002 -0.00008 0.00057 0.00049 2.06859 R34 2.06347 -0.00020 -0.00046 -0.00008 -0.00054 2.06294 R35 2.05943 -0.00022 0.00001 0.00097 0.00097 2.06041 R36 2.05730 0.00015 0.00096 -0.00090 0.00006 2.05736 R37 2.85240 -0.00016 -0.00083 -0.00052 -0.00135 2.85105 R38 2.07155 0.00044 -0.00091 -0.00089 -0.00180 2.06975 R39 2.06624 -0.00023 0.00039 0.00002 0.00040 2.06664 R40 2.07424 -0.00009 0.00087 0.00102 0.00189 2.07614 R41 2.85655 -0.00038 -0.00015 -0.00157 -0.00173 2.85482 R42 2.07595 0.00002 0.00018 0.00045 0.00064 2.07658 R43 2.06771 -0.00013 -0.00010 -0.00088 -0.00098 2.06673 R44 2.06674 0.00035 0.00035 0.00217 0.00252 2.06925 R45 2.75232 0.00009 -0.00038 0.00041 0.00004 2.75236 R46 2.83125 -0.00021 -0.00061 0.00032 -0.00029 2.83096 R47 2.68715 -0.00035 0.00031 -0.00074 -0.00045 2.68671 R48 2.65375 0.00005 0.00037 0.00078 0.00115 2.65490 R49 2.66491 0.00024 0.00016 0.00144 0.00160 2.66651 R50 2.69512 -0.00042 0.00029 0.00053 0.00082 2.69594 R51 2.63056 0.00008 -0.00051 -0.00118 -0.00169 2.62887 R52 2.61386 -0.00010 0.00007 -0.00138 -0.00131 2.61255 R53 2.04757 0.00000 0.00024 0.00052 0.00076 2.04833 R54 2.05244 -0.00008 -0.00048 0.00018 -0.00030 2.05214 A1 1.76336 0.00004 -0.00016 -0.00123 -0.00139 1.76198 A2 1.77352 -0.00009 -0.00065 -0.00063 -0.00128 1.77224 A3 2.04460 0.00004 -0.00018 0.00166 0.00148 2.04609 A4 1.79032 0.00012 0.00041 0.00161 0.00202 1.79234 A5 2.02158 -0.00010 -0.00025 -0.00105 -0.00131 2.02027 A6 2.02841 -0.00000 0.00075 -0.00038 0.00037 2.02877 A7 2.07082 0.00019 -0.00134 0.00024 -0.00110 2.06972 A8 1.92095 0.00003 -0.00031 -0.00210 -0.00241 1.91854 A9 1.92883 0.00003 0.00069 -0.00049 0.00020 1.92903 A10 1.91532 0.00074 0.00972 -0.00787 0.00185 1.91717 A11 1.86569 0.00054 0.00082 0.00151 0.00233 1.86801 A12 1.85892 -0.00114 0.00280 -0.00708 -0.00428 1.85463 A13 2.04166 0.00154 0.00046 0.00149 0.00201 2.04368 A14 2.13473 -0.00158 0.00039 -0.00149 -0.00104 2.13369 A15 2.10679 0.00004 -0.00088 -0.00000 -0.00099 2.10580 A16 2.23311 0.00009 -0.00019 -0.00020 -0.00041 2.23270 A17 2.01651 -0.00009 0.00047 0.00016 0.00064 2.01715 A18 2.03313 -0.00000 -0.00031 0.00006 -0.00024 2.03289 A19 2.08583 0.00021 -0.00081 0.00026 -0.00059 2.08524 A20 2.06348 0.00007 0.00020 0.00012 0.00028 2.06377 A21 1.90598 -0.00063 -0.01034 0.00338 -0.00708 1.89890 A22 1.98112 0.00022 -0.00122 -0.00189 -0.00292 1.97820 A23 1.86917 0.00020 0.00625 0.00180 0.00791 1.87707 A24 1.93606 0.00061 0.01133 -0.00703 0.00443 1.94049 A25 1.89281 -0.00005 -0.00619 0.00364 -0.00269 1.89012 A26 1.87543 -0.00038 -0.00013 0.00066 0.00061 1.87604 A27 1.89124 0.00048 -0.00117 -0.00145 -0.00263 1.88860 A28 1.92409 -0.00085 0.00033 0.00051 0.00086 1.92495 A29 1.91839 0.00013 -0.00058 0.00290 0.00230 1.92069 A30 1.94339 0.00050 -0.00051 -0.00147 -0.00193 1.94146 A31 1.89309 -0.00022 0.00521 -0.00085 0.00437 1.89747 A32 1.89345 -0.00003 -0.00331 0.00041 -0.00283 1.89062 A33 1.94870 0.00046 0.00674 -0.00140 0.00547 1.95417 A34 1.87488 -0.00149 -0.00781 0.00243 -0.00548 1.86940 A35 1.92580 0.00036 0.00618 -0.00087 0.00525 1.93105 A36 1.93884 0.00115 -0.00164 -0.00058 -0.00207 1.93677 A37 1.88520 -0.00043 -0.00028 -0.00265 -0.00272 1.88248 A38 1.88992 -0.00004 -0.00370 0.00324 -0.00049 1.88943 A39 1.84613 -0.00003 -0.00133 -0.00021 -0.00154 1.84460 A40 1.89661 0.00002 -0.00001 -0.00069 -0.00070 1.89591 A41 1.92431 0.00018 -0.00063 0.00176 0.00112 1.92544 A42 1.94149 -0.00003 0.00074 -0.00024 0.00049 1.94198 A43 1.93145 -0.00022 0.00187 -0.00198 -0.00011 1.93134 A44 1.92225 0.00009 -0.00070 0.00135 0.00065 1.92291 A45 1.97645 -0.00016 0.00512 -0.00212 0.00305 1.97950 A46 1.86003 0.00031 -0.00599 0.00277 -0.00309 1.85694 A47 1.89362 -0.00013 -0.00205 -0.00066 -0.00278 1.89084 A48 1.92151 0.00019 -0.00448 0.00456 0.00013 1.92164 A49 1.91211 -0.00018 0.00764 -0.00530 0.00230 1.91441 A50 1.89808 -0.00001 -0.00086 0.00104 0.00013 1.89821 A51 1.94431 -0.00002 -0.00035 0.00071 0.00040 1.94471 A52 1.94083 -0.00003 0.00034 0.00105 0.00144 1.94227 A53 1.94448 0.00002 -0.00031 -0.00306 -0.00336 1.94112 A54 1.88506 0.00006 -0.00020 0.00277 0.00267 1.88774 A55 1.86468 -0.00011 0.00050 -0.00060 -0.00010 1.86457 A56 1.88114 0.00007 -0.00020 -0.00082 -0.00101 1.88014 A57 1.94158 0.00024 0.00159 0.00363 0.00522 1.94680 A58 1.93332 -0.00001 -0.00058 0.00036 -0.00024 1.93308 A59 1.96125 -0.00037 -0.00051 -0.00517 -0.00568 1.95558 A60 1.87277 0.00006 0.00040 0.00243 0.00283 1.87560 A61 1.86957 -0.00010 -0.00011 -0.00165 -0.00175 1.86782 A62 1.88148 0.00020 -0.00080 0.00058 -0.00024 1.88125 A63 2.09024 -0.00014 -0.00097 0.00062 -0.00023 2.09001 A64 2.13936 0.00028 0.00042 -0.00093 -0.00038 2.13899 A65 2.05352 -0.00013 0.00023 0.00034 0.00066 2.05419 A66 2.06708 0.00064 -0.00022 0.00062 0.00046 2.06755 A67 2.02928 -0.00022 -0.00070 -0.00003 -0.00080 2.02848 A68 2.18661 -0.00041 0.00083 -0.00060 0.00027 2.18688 A69 2.14518 -0.00006 -0.00010 -0.00008 -0.00017 2.14501 A70 2.17504 -0.00006 -0.00027 0.00030 0.00004 2.17509 A71 1.96296 0.00012 0.00035 -0.00022 0.00013 1.96308 A72 2.16598 0.00000 0.00013 -0.00014 -0.00005 2.16593 A73 2.07427 -0.00011 0.00078 -0.00034 0.00047 2.07474 A74 2.04289 0.00011 -0.00095 0.00048 -0.00045 2.04244 A75 2.05707 0.00023 -0.00039 0.00010 -0.00035 2.05672 A76 2.15021 -0.00043 -0.00246 -0.00028 -0.00265 2.14755 A77 2.07587 0.00020 0.00281 0.00013 0.00297 2.07884 A78 2.13216 -0.00012 -0.00088 0.00054 -0.00036 2.13180 A79 2.07136 0.00022 0.00216 -0.00064 0.00158 2.07293 A80 2.07963 -0.00011 -0.00130 0.00010 -0.00122 2.07842 A81 2.10725 -0.00096 0.00011 -0.00456 -0.00441 2.10284 A82 2.07375 0.00095 -0.00028 0.00401 0.00376 2.07751 A83 2.10212 0.00000 0.00011 0.00054 0.00066 2.10278 A84 2.12329 -0.00098 -0.00214 -0.00764 -0.00977 2.11351 A85 2.09337 0.00080 0.00062 0.00736 0.00799 2.10136 A86 2.06607 0.00018 0.00165 0.00024 0.00186 2.06793 A87 2.11140 -0.00016 -0.00229 -0.00070 -0.00304 2.10835 A88 2.09205 0.00007 -0.00435 0.00128 -0.00308 2.08897 A89 2.07744 0.00010 0.00621 -0.00063 0.00557 2.08301 A90 2.12980 -0.00010 -0.00111 -0.00067 -0.00181 2.12799 A91 2.03723 0.00006 0.00207 -0.00010 0.00198 2.03921 A92 2.11614 0.00004 -0.00097 0.00077 -0.00018 2.11597 D1 3.07176 0.00008 -0.00141 -0.00420 -0.00561 3.06615 D2 -1.37078 0.00020 -0.00118 -0.00301 -0.00418 -1.37497 D3 0.85895 0.00016 -0.00085 -0.00292 -0.00377 0.85518 D4 -1.69137 -0.00042 -0.00606 -0.03809 -0.04416 -1.73552 D5 2.76454 -0.00037 -0.00545 -0.03750 -0.04294 2.72161 D6 0.53655 -0.00040 -0.00656 -0.03757 -0.04414 0.49241 D7 2.68963 0.00004 -0.00136 -0.00379 -0.00514 2.68449 D8 -1.77416 0.00010 -0.00159 -0.00484 -0.00643 -1.78059 D9 0.44950 0.00007 -0.00110 -0.00518 -0.00629 0.44322 D10 3.08382 -0.00002 0.00082 -0.00260 -0.00179 3.08203 D11 -1.11328 -0.00007 0.00095 -0.00336 -0.00241 -1.11569 D12 0.99504 0.00017 -0.00031 -0.00106 -0.00136 0.99368 D13 1.63895 0.00012 0.03645 -0.00278 0.03346 1.67240 D14 -0.53108 -0.00036 0.02996 0.00518 0.03514 -0.49594 D15 -2.59799 -0.00015 0.02637 0.00429 0.03087 -2.56711 D16 -3.01090 -0.00022 -0.00723 0.00627 -0.00096 -3.01186 D17 -0.88010 0.00018 -0.00830 0.00384 -0.00450 -0.88460 D18 1.20630 -0.00031 -0.01253 0.00649 -0.00601 1.20029 D19 -0.86694 -0.00003 -0.01171 -0.00643 -0.01814 -0.88508 D20 -2.99668 -0.00076 -0.00903 -0.00646 -0.01530 -3.01198 D21 1.22979 -0.00004 -0.00290 -0.01129 -0.01437 1.21541 D22 -1.43600 -0.00015 0.01138 -0.00538 0.00598 -1.43002 D23 0.67921 0.00019 0.00498 0.00090 0.00588 0.68509 D24 2.72038 0.00028 -0.00024 0.00324 0.00302 2.72340 D25 1.70132 -0.00021 0.00994 -0.00620 0.00373 1.70505 D26 -2.46666 0.00013 0.00355 0.00008 0.00363 -2.46303 D27 -0.42549 0.00022 -0.00167 0.00243 0.00077 -0.42471 D28 0.13416 0.00003 0.01393 -0.00562 0.00831 0.14248 D29 -2.98680 -0.00014 0.01660 -0.00504 0.01156 -2.97524 D30 -3.00322 0.00009 0.01535 -0.00482 0.01052 -2.99270 D31 0.15900 -0.00007 0.01802 -0.00424 0.01377 0.17277 D32 2.98948 0.00003 -0.01674 0.00398 -0.01275 2.97673 D33 -0.16242 0.00014 -0.01482 -0.00121 -0.01601 -0.17843 D34 -0.15655 -0.00003 -0.01820 0.00314 -0.01507 -0.17161 D35 2.97474 0.00008 -0.01628 -0.00205 -0.01833 2.95641 D36 3.08388 0.00037 0.00029 0.00204 0.00232 3.08620 D37 -0.04621 -0.00024 -0.00526 -0.00072 -0.00599 -0.05220 D38 -0.02455 0.00038 0.00125 0.00127 0.00251 -0.02204 D39 3.12854 -0.00023 -0.00430 -0.00149 -0.00580 3.12274 D40 -3.12663 0.00020 0.00276 -0.00217 0.00057 -3.12606 D41 0.01438 0.00002 -0.00184 0.00066 -0.00120 0.01319 D42 -0.01847 0.00019 0.00180 -0.00139 0.00040 -0.01807 D43 3.12254 0.00001 -0.00280 0.00144 -0.00137 3.12117 D44 -3.10163 -0.00035 0.00076 -0.00113 -0.00038 -3.10201 D45 0.02812 0.00027 0.00645 0.00172 0.00818 0.03630 D46 -3.10079 -0.00030 0.00236 -0.00227 0.00009 -3.10070 D47 0.01814 -0.00011 -0.00059 -0.00290 -0.00349 0.01465 D48 -0.03620 -0.00006 -0.00698 0.00150 -0.00548 -0.04168 D49 3.11452 -0.00003 -0.00271 0.00123 -0.00148 3.11304 D50 0.04083 -0.00002 0.00692 -0.00271 0.00423 0.04505 D51 -3.09153 -0.00001 0.00835 -0.00363 0.00469 -3.08684 D52 3.11536 -0.00041 -0.01374 -0.00129 -0.01497 3.10039 D53 0.99641 0.00002 -0.01312 -0.00004 -0.01310 0.98331 D54 -1.08584 -0.00010 -0.01223 0.00087 -0.01123 -1.09707 D55 -0.97159 -0.00014 -0.01438 -0.00624 -0.02071 -0.99230 D56 -3.09055 0.00029 -0.01376 -0.00499 -0.01884 -3.10939 D57 1.11039 0.00016 -0.01286 -0.00407 -0.01697 1.09342 D58 1.08410 -0.00028 -0.01172 -0.00729 -0.01905 1.06506 D59 -1.03485 0.00015 -0.01110 -0.00605 -0.01718 -1.05203 D60 -3.11710 0.00002 -0.01021 -0.00513 -0.01531 -3.13241 D61 -2.86135 0.00025 -0.01189 0.00912 -0.00277 -2.86412 D62 -0.76886 -0.00054 -0.01842 0.01087 -0.00746 -0.77632 D63 1.30143 -0.00019 -0.02377 0.01284 -0.01092 1.29051 D64 1.26818 0.00043 -0.00606 0.01150 0.00533 1.27351 D65 -2.92251 -0.00036 -0.01259 0.01325 0.00064 -2.92187 D66 -0.85222 -0.00001 -0.01794 0.01522 -0.00282 -0.85504 D67 -0.79806 0.00038 -0.00495 0.01067 0.00572 -0.79235 D68 1.29443 -0.00041 -0.01148 0.01242 0.00103 1.29546 D69 -2.91847 -0.00006 -0.01683 0.01439 -0.00244 -2.92091 D70 0.97059 -0.00031 0.00554 -0.00792 -0.00239 0.96820 D71 -1.08570 -0.00029 0.00594 -0.00684 -0.00091 -1.08661 D72 3.05467 -0.00023 0.00500 -0.00701 -0.00202 3.05265 D73 3.07028 0.00006 0.00398 -0.01037 -0.00639 3.06390 D74 1.01400 0.00007 0.00438 -0.00929 -0.00491 1.00908 D75 -1.12883 0.00014 0.00344 -0.00945 -0.00601 -1.13484 D76 -1.13086 0.00007 0.00806 -0.01204 -0.00396 -1.13482 D77 3.09603 0.00008 0.00846 -0.01096 -0.00248 3.09355 D78 0.95321 0.00014 0.00752 -0.01112 -0.00359 0.94962 D79 -1.74574 0.00070 -0.00734 0.00203 -0.00540 -1.75114 D80 2.45726 0.00029 -0.00031 -0.00326 -0.00357 2.45369 D81 0.37069 0.00029 -0.00116 -0.00406 -0.00524 0.36545 D82 2.40158 0.00040 -0.00980 0.00253 -0.00731 2.39426 D83 0.32139 -0.00002 -0.00277 -0.00277 -0.00548 0.31591 D84 -1.76518 -0.00001 -0.00362 -0.00356 -0.00715 -1.77233 D85 0.33413 0.00028 -0.00656 0.00411 -0.00248 0.33165 D86 -1.74606 -0.00014 0.00047 -0.00119 -0.00065 -1.74670 D87 2.45056 -0.00013 -0.00038 -0.00198 -0.00232 2.44823 D88 0.99230 -0.00020 -0.00481 -0.07255 -0.07732 0.91498 D89 -2.13695 -0.00009 -0.00647 -0.07202 -0.07845 -2.21540 D90 3.09611 -0.00015 -0.00480 -0.06782 -0.07265 3.02346 D91 -0.03313 -0.00004 -0.00646 -0.06729 -0.07378 -0.10691 D92 -1.08813 -0.00006 -0.00500 -0.07021 -0.07522 -1.16335 D93 2.06581 0.00005 -0.00666 -0.06969 -0.07635 1.98946 D94 -1.46364 0.00074 0.02407 0.16051 0.18460 -1.27904 D95 1.64479 0.00064 0.02882 0.15888 0.18770 1.83249 D96 2.73813 0.00052 0.02291 0.15484 0.17777 2.91590 D97 -0.43663 0.00042 0.02766 0.15322 0.18087 -0.25576 D98 0.63252 0.00052 0.02473 0.15738 0.18210 0.81462 D99 -2.54224 0.00042 0.02947 0.15575 0.18520 -2.35704 D100 -0.06255 0.00011 -0.00538 0.00194 -0.00345 -0.06600 D101 3.07007 0.00008 -0.00958 0.00219 -0.00738 3.06268 D102 3.10127 -0.00009 -0.00249 0.00255 0.00005 3.10131 D103 -0.04931 -0.00012 -0.00668 0.00280 -0.00389 -0.05319 D104 0.02158 -0.00005 -0.00135 0.00164 0.00028 0.02185 D105 -3.11153 -0.00002 0.00262 0.00139 0.00400 -3.10753 D106 -3.11942 0.00014 0.00334 -0.00125 0.00208 -3.11734 D107 0.03066 0.00017 0.00732 -0.00150 0.00580 0.03646 D108 0.05362 0.00006 0.00537 0.00048 0.00585 0.05947 D109 -3.09725 0.00005 0.00397 0.00140 0.00540 -3.09185 D110 -3.07811 -0.00004 0.00357 0.00544 0.00901 -3.06910 D111 0.05420 -0.00005 0.00216 0.00637 0.00856 0.06276 D112 3.11120 -0.00010 -0.00271 0.00089 -0.00182 3.10938 D113 -0.10384 0.00001 -0.01008 0.00014 -0.00989 -0.11373 D114 -0.04080 0.00002 -0.00078 -0.00435 -0.00514 -0.04594 D115 3.02734 0.00012 -0.00815 -0.00510 -0.01321 3.01413 D116 3.10948 -0.00001 -0.00166 -0.00205 -0.00368 3.10579 D117 -0.02747 0.00004 -0.00194 -0.00085 -0.00282 -0.03028 D118 -0.02316 0.00000 -0.00028 -0.00296 -0.00324 -0.02640 D119 3.12308 0.00005 -0.00057 -0.00176 -0.00237 3.12071 D120 0.01576 -0.00009 0.00730 0.00366 0.01082 0.02658 D121 -3.09317 -0.00001 0.00258 0.00513 0.00766 -3.08550 D122 -3.13838 -0.00019 0.00889 0.00315 0.01199 -3.12639 D123 0.03588 -0.00011 0.00418 0.00461 0.00883 0.04471 D124 3.12482 -0.00005 -0.00063 -0.00173 -0.00252 3.12230 D125 0.05608 -0.00016 0.00696 -0.00106 0.00587 0.06194 D126 -0.00446 0.00006 -0.00245 -0.00117 -0.00362 -0.00808 D127 -3.07321 -0.00004 0.00515 -0.00050 0.00477 -3.06843 D128 -3.13128 0.00019 -0.00721 -0.00078 -0.00811 -3.13939 D129 0.00546 0.00014 -0.00688 -0.00204 -0.00901 -0.00356 D130 -0.02178 0.00008 -0.00281 -0.00251 -0.00531 -0.02709 D131 3.11496 0.00002 -0.00248 -0.00376 -0.00621 3.10874 Item Value Threshold Converged? Maximum Force 0.001618 0.002500 YES RMS Force 0.000360 0.001667 YES Maximum Displacement 0.329857 0.010000 NO RMS Displacement 0.049115 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.578204 -0.391053 -0.299812 2 8 0 5.023908 -0.700491 -0.576564 3 8 0 7.246592 -0.932715 -1.665282 4 8 0 6.627695 1.208973 -0.491572 5 8 0 1.634740 0.682325 1.498147 6 8 0 2.670266 -2.081022 -0.627940 7 8 0 0.063230 -2.373646 0.125164 8 8 0 7.160324 -0.917687 0.953485 9 8 0 0.396958 3.950673 0.336268 10 8 0 -4.006857 4.242675 -0.816117 11 7 0 -2.072917 0.082058 0.595939 12 7 0 -1.813000 4.060939 -0.197157 13 7 0 -0.792127 2.004804 0.476386 14 7 0 -4.286539 1.463444 -0.420370 15 6 0 1.584925 -0.616987 0.941210 16 6 0 2.696454 -0.747050 -0.113241 17 6 0 0.201576 -0.975971 0.343487 18 6 0 4.061930 -0.438487 0.484125 19 6 0 -0.935624 -0.550646 1.291351 20 6 0 -4.543303 -4.188074 0.111112 21 6 0 -6.940464 -2.643929 -0.728282 22 6 0 -0.662292 3.359467 0.219101 23 6 0 -1.954193 1.418599 0.287166 24 6 0 -3.078246 3.552068 -0.442995 25 6 0 -3.158899 2.075922 -0.200646 26 6 0 -3.219545 -0.626017 0.252091 27 6 0 -4.336415 0.111380 -0.227706 28 6 0 -4.495538 -2.682692 0.023071 29 6 0 -5.642822 -1.945461 -0.395861 30 6 0 -3.312341 -2.024884 0.343378 31 6 0 -5.533344 -0.573516 -0.526625 32 1 0 7.358794 1.591125 0.021668 33 1 0 7.615454 -1.820315 -1.523937 34 1 0 0.995349 1.266750 1.037752 35 1 0 3.448658 -2.180304 -1.200764 36 1 0 0.853112 -2.651460 -0.375490 37 1 0 -1.685412 5.054073 -0.360161 38 1 0 1.791181 -1.332774 1.750407 39 1 0 2.501605 -0.025659 -0.923321 40 1 0 0.088074 -0.422119 -0.602025 41 1 0 4.284209 -1.098538 1.328626 42 1 0 4.118168 0.605726 0.797455 43 1 0 -0.569216 0.181594 2.011329 44 1 0 -1.305800 -1.419422 1.833091 45 1 0 -4.901297 -4.632338 -0.823807 46 1 0 -3.556068 -4.604433 0.330227 47 1 0 -5.228992 -4.518480 0.903375 48 1 0 -6.878072 -3.175952 -1.687760 49 1 0 -7.759780 -1.923565 -0.805100 50 1 0 -7.215384 -3.383504 0.030977 51 1 0 -2.432259 -2.606138 0.593380 52 1 0 -6.369299 0.027797 -0.871416 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2178286 0.0596529 0.0487860 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3323.2402149512 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93956849 A.U. after 12 cycles Convg = 0.6070D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002645506 RMS 0.000489443 Step number 22 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.44D-01 RLast= 5.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00212 0.00289 0.00502 0.00589 Eigenvalues --- 0.00886 0.01055 0.01324 0.01344 0.01440 Eigenvalues --- 0.01496 0.01686 0.01840 0.01899 0.01915 Eigenvalues --- 0.01926 0.01948 0.02006 0.02051 0.02124 Eigenvalues --- 0.02396 0.02504 0.02510 0.02591 0.02634 Eigenvalues --- 0.02766 0.02811 0.02883 0.03419 0.04373 Eigenvalues --- 0.04494 0.04584 0.04705 0.04780 0.05200 Eigenvalues --- 0.05297 0.05362 0.05459 0.05506 0.05641 Eigenvalues --- 0.05754 0.06144 0.07073 0.07170 0.07209 Eigenvalues --- 0.07236 0.07284 0.07307 0.07363 0.08116 Eigenvalues --- 0.09844 0.11561 0.13591 0.13688 0.14082 Eigenvalues --- 0.14273 0.15510 0.15784 0.15937 0.15972 Eigenvalues --- 0.15996 0.15999 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16014 0.16145 0.16222 0.16824 Eigenvalues --- 0.17359 0.17864 0.17947 0.18779 0.20199 Eigenvalues --- 0.21521 0.21718 0.21823 0.22204 0.23008 Eigenvalues --- 0.23485 0.23854 0.24090 0.24330 0.24598 Eigenvalues --- 0.24875 0.24905 0.24954 0.25005 0.25016 Eigenvalues --- 0.25038 0.25168 0.25607 0.26480 0.27039 Eigenvalues --- 0.27796 0.28058 0.29264 0.33434 0.33786 Eigenvalues --- 0.34194 0.34244 0.34312 0.34351 0.34388 Eigenvalues --- 0.34462 0.34552 0.34585 0.34630 0.34696 Eigenvalues --- 0.34733 0.35264 0.35378 0.37031 0.39356 Eigenvalues --- 0.39857 0.40615 0.40955 0.41238 0.41505 Eigenvalues --- 0.42485 0.43269 0.43418 0.43725 0.44205 Eigenvalues --- 0.44842 0.46452 0.48374 0.50382 0.50769 Eigenvalues --- 0.51355 0.51825 0.53706 0.54847 0.57353 Eigenvalues --- 0.58675 0.61223 0.61820 0.64519 0.66311 Eigenvalues --- 0.67065 0.68138 0.75318 0.77187 0.82383 Eigenvalues --- 0.94663 0.95953 0.96889 0.99927 1.02957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.85853 -1.94233 0.47158 0.30605 0.06175 DIIS coeff's: -0.06581 0.22797 -0.07483 -0.00020 0.07622 DIIS coeff's: 0.01387 0.09370 -0.06451 0.03800 Cosine: 0.358 > 0.000 Length: 1.696 GDIIS step was calculated using 14 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.04384218 RMS(Int)= 0.00149700 Iteration 2 RMS(Cart)= 0.00178443 RMS(Int)= 0.00003982 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00003968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003968 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04016 -0.00101 -0.00135 -0.00006 -0.00141 3.03875 R2 3.04981 -0.00067 -0.00155 0.00027 -0.00128 3.04854 R3 3.04668 -0.00076 -0.00179 0.00035 -0.00143 3.04525 R4 2.79460 -0.00028 -0.00033 -0.00003 -0.00036 2.79423 R5 2.75090 0.00012 -0.00118 0.00036 -0.00081 2.75009 R6 1.83593 0.00000 -0.00058 0.00044 -0.00014 1.83578 R7 1.83601 0.00006 -0.00058 0.00050 -0.00008 1.83593 R8 2.67306 0.00083 0.00220 -0.00047 0.00172 2.67478 R9 1.85380 0.00175 0.00039 0.00175 0.00213 1.85593 R10 2.70243 0.00071 0.00091 0.00071 0.00162 2.70405 R11 1.83593 0.00012 0.00013 -0.00002 0.00012 1.83605 R12 2.68600 -0.00117 -0.00271 0.00058 -0.00213 2.68388 R13 1.84357 0.00109 0.00138 0.00059 0.00198 1.84555 R14 2.30304 -0.00097 -0.00034 -0.00039 -0.00073 2.30231 R15 2.29777 -0.00037 0.00011 -0.00024 -0.00012 2.29764 R16 2.78845 -0.00007 -0.00184 0.00025 -0.00159 2.78686 R17 2.60191 0.00007 -0.00020 -0.00061 -0.00081 2.60110 R18 2.62825 -0.00081 0.00008 -0.00032 -0.00022 2.62803 R19 2.66543 -0.00031 -0.00066 0.00043 -0.00024 2.66518 R20 2.61864 -0.00009 -0.00053 0.00041 -0.00012 2.61852 R21 1.91709 -0.00002 -0.00037 0.00035 -0.00002 1.91706 R22 2.61723 0.00087 0.00024 0.00063 0.00087 2.61810 R23 2.48543 0.00037 0.00016 0.00020 0.00036 2.48579 R24 2.46026 -0.00012 -0.00033 0.00001 -0.00033 2.45993 R25 2.58256 -0.00005 0.00030 0.00009 0.00037 2.58294 R26 2.90568 0.00073 0.00189 0.00083 0.00273 2.90841 R27 2.92743 0.00066 -0.00192 0.00233 0.00041 2.92784 R28 2.07844 -0.00038 0.00021 -0.00041 -0.00019 2.07824 R29 2.87623 -0.00028 0.00013 0.00008 0.00021 2.87644 R30 2.08265 -0.00024 -0.00040 -0.00006 -0.00046 2.08218 R31 2.91077 -0.00016 -0.00122 0.00045 -0.00077 2.91000 R32 2.08181 0.00012 0.00006 0.00055 0.00061 2.08242 R33 2.06859 -0.00016 -0.00011 -0.00025 -0.00036 2.06823 R34 2.06294 -0.00012 -0.00042 0.00011 -0.00031 2.06263 R35 2.06041 -0.00049 -0.00014 -0.00080 -0.00094 2.05947 R36 2.05736 0.00011 0.00023 -0.00042 -0.00019 2.05717 R37 2.85105 -0.00001 0.00087 0.00027 0.00114 2.85219 R38 2.06975 0.00079 0.00163 0.00016 0.00179 2.07154 R39 2.06664 -0.00033 -0.00003 -0.00004 -0.00008 2.06656 R40 2.07614 -0.00036 -0.00226 -0.00043 -0.00269 2.07345 R41 2.85482 -0.00052 0.00030 -0.00087 -0.00057 2.85425 R42 2.07658 -0.00034 -0.00051 -0.00163 -0.00214 2.07444 R43 2.06673 0.00004 0.00033 0.00051 0.00084 2.06757 R44 2.06925 0.00041 -0.00033 0.00110 0.00077 2.07002 R45 2.75236 0.00008 0.00056 -0.00036 0.00021 2.75257 R46 2.83096 -0.00018 -0.00132 0.00053 -0.00078 2.83018 R47 2.68671 -0.00041 -0.00020 0.00029 0.00011 2.68681 R48 2.65490 0.00001 -0.00132 0.00019 -0.00113 2.65376 R49 2.66651 0.00011 -0.00091 0.00012 -0.00078 2.66573 R50 2.69594 -0.00037 -0.00197 0.00194 -0.00004 2.69590 R51 2.62887 0.00026 0.00176 -0.00047 0.00128 2.63015 R52 2.61255 -0.00006 0.00124 -0.00050 0.00074 2.61329 R53 2.04833 -0.00016 -0.00029 -0.00037 -0.00066 2.04767 R54 2.05214 -0.00006 -0.00019 0.00021 0.00002 2.05216 A1 1.76198 0.00002 0.00095 -0.00095 0.00001 1.76199 A2 1.77224 -0.00005 0.00056 -0.00075 -0.00019 1.77205 A3 2.04609 0.00014 -0.00070 0.00098 0.00028 2.04637 A4 1.79234 0.00021 -0.00127 0.00138 0.00011 1.79246 A5 2.02027 -0.00016 0.00074 -0.00045 0.00028 2.02055 A6 2.02877 -0.00013 -0.00025 -0.00025 -0.00050 2.02827 A7 2.06972 0.00033 0.00171 0.00034 0.00204 2.07177 A8 1.91854 -0.00009 0.00295 -0.00127 0.00168 1.92022 A9 1.92903 -0.00010 0.00099 -0.00056 0.00044 1.92947 A10 1.91717 0.00058 0.00363 0.00168 0.00531 1.92248 A11 1.86801 0.00005 0.00062 -0.00120 -0.00058 1.86744 A12 1.85463 -0.00026 0.00171 0.00647 0.00818 1.86282 A13 2.04368 0.00185 -0.00007 -0.00202 -0.00212 2.04156 A14 2.13369 -0.00188 -0.00113 0.00201 0.00086 2.13455 A15 2.10580 0.00003 0.00115 -0.00000 0.00123 2.10703 A16 2.23270 0.00020 0.00037 0.00051 0.00087 2.23358 A17 2.01715 -0.00022 -0.00036 -0.00052 -0.00088 2.01627 A18 2.03289 0.00002 0.00002 0.00001 0.00003 2.03293 A19 2.08524 0.00039 0.00067 0.00004 0.00071 2.08595 A20 2.06377 -0.00000 0.00031 -0.00012 0.00021 2.06398 A21 1.89890 0.00080 0.00460 0.00071 0.00525 1.90415 A22 1.97820 0.00150 -0.00465 0.00126 -0.00328 1.97492 A23 1.87707 -0.00060 0.00079 -0.00339 -0.00270 1.87437 A24 1.94049 -0.00220 0.00111 -0.00125 -0.00007 1.94041 A25 1.89012 0.00053 -0.00284 0.00080 -0.00214 1.88798 A26 1.87604 -0.00002 0.00093 0.00179 0.00276 1.87880 A27 1.88860 -0.00011 -0.00019 -0.00042 -0.00064 1.88796 A28 1.92495 -0.00069 -0.00332 -0.00091 -0.00420 1.92075 A29 1.92069 0.00011 -0.00066 -0.00013 -0.00084 1.91985 A30 1.94146 0.00122 0.00343 0.00211 0.00557 1.94703 A31 1.89747 -0.00053 0.00141 -0.00202 -0.00057 1.89689 A32 1.89062 -0.00001 -0.00071 0.00134 0.00068 1.89130 A33 1.95417 -0.00156 0.00513 0.00095 0.00618 1.96035 A34 1.86940 -0.00071 0.00333 -0.00042 0.00284 1.87224 A35 1.93105 0.00032 -0.00454 -0.00100 -0.00558 1.92546 A36 1.93677 0.00265 -0.00023 0.00151 0.00143 1.93820 A37 1.88248 -0.00024 -0.00442 0.00036 -0.00393 1.87855 A38 1.88943 -0.00040 0.00028 -0.00148 -0.00121 1.88822 A39 1.84460 0.00001 0.00008 -0.00007 0.00000 1.84460 A40 1.89591 0.00007 0.00140 0.00054 0.00194 1.89785 A41 1.92544 0.00009 0.00007 -0.00100 -0.00094 1.92450 A42 1.94198 -0.00006 -0.00064 0.00071 0.00007 1.94205 A43 1.93134 -0.00018 -0.00073 -0.00009 -0.00082 1.93052 A44 1.92291 0.00007 -0.00013 -0.00008 -0.00021 1.92270 A45 1.97950 -0.00032 -0.00312 -0.00142 -0.00449 1.97501 A46 1.85694 0.00051 0.00179 0.00097 0.00284 1.85977 A47 1.89084 0.00005 0.00179 0.00143 0.00326 1.89410 A48 1.92164 0.00055 0.00206 0.00104 0.00311 1.92475 A49 1.91441 -0.00067 -0.00277 -0.00135 -0.00415 1.91025 A50 1.89821 -0.00008 0.00037 -0.00058 -0.00023 1.89798 A51 1.94471 0.00022 -0.00242 0.00247 0.00010 1.94481 A52 1.94227 -0.00011 -0.00135 -0.00066 -0.00196 1.94031 A53 1.94112 0.00007 0.00495 -0.00021 0.00475 1.94587 A54 1.88774 -0.00006 -0.00212 -0.00155 -0.00358 1.88415 A55 1.86457 -0.00024 0.00019 0.00021 0.00039 1.86497 A56 1.88014 0.00011 0.00052 -0.00036 0.00017 1.88031 A57 1.94680 -0.00004 -0.00097 -0.00167 -0.00264 1.94416 A58 1.93308 0.00019 0.00007 0.00239 0.00249 1.93557 A59 1.95558 -0.00040 0.00114 -0.00141 -0.00027 1.95531 A60 1.87560 0.00008 0.00004 0.00093 0.00100 1.87659 A61 1.86782 -0.00004 -0.00059 -0.00083 -0.00144 1.86639 A62 1.88125 0.00022 0.00022 0.00065 0.00089 1.88213 A63 2.09001 -0.00010 -0.00075 0.00046 -0.00021 2.08979 A64 2.13899 0.00050 0.00127 0.00006 0.00141 2.14039 A65 2.05419 -0.00041 -0.00073 -0.00052 -0.00119 2.05300 A66 2.06755 0.00073 0.00059 -0.00087 -0.00029 2.06725 A67 2.02848 -0.00014 0.00020 0.00058 0.00084 2.02932 A68 2.18688 -0.00059 -0.00074 0.00031 -0.00043 2.18645 A69 2.14501 -0.00003 -0.00026 0.00022 -0.00004 2.14497 A70 2.17509 -0.00009 -0.00020 0.00016 -0.00004 2.17504 A71 1.96308 0.00012 0.00045 -0.00038 0.00008 1.96316 A72 2.16593 -0.00004 -0.00014 -0.00032 -0.00044 2.16550 A73 2.07474 -0.00024 0.00011 0.00024 0.00034 2.07509 A74 2.04244 0.00029 0.00001 0.00010 0.00013 2.04256 A75 2.05672 0.00032 -0.00023 -0.00024 -0.00040 2.05631 A76 2.14755 -0.00016 0.00077 0.00121 0.00196 2.14951 A77 2.07884 -0.00015 -0.00053 -0.00099 -0.00152 2.07732 A78 2.13180 -0.00011 0.00032 0.00019 0.00052 2.13232 A79 2.07293 -0.00001 0.00014 -0.00118 -0.00108 2.07185 A80 2.07842 0.00013 -0.00046 0.00094 0.00050 2.07892 A81 2.10284 -0.00080 0.00326 0.00200 0.00529 2.10813 A82 2.07751 0.00086 -0.00253 -0.00187 -0.00438 2.07313 A83 2.10278 -0.00006 -0.00088 -0.00000 -0.00086 2.10192 A84 2.11351 -0.00043 0.00376 0.00157 0.00533 2.11884 A85 2.10136 0.00043 -0.00339 -0.00070 -0.00410 2.09726 A86 2.06793 -0.00000 -0.00052 -0.00049 -0.00100 2.06693 A87 2.10835 0.00010 0.00144 0.00079 0.00227 2.11062 A88 2.08897 0.00036 0.00080 0.00217 0.00299 2.09197 A89 2.08301 -0.00044 -0.00181 -0.00294 -0.00470 2.07832 A90 2.12799 0.00001 0.00125 0.00011 0.00139 2.12938 A91 2.03921 -0.00010 -0.00029 -0.00062 -0.00093 2.03829 A92 2.11597 0.00010 -0.00098 0.00050 -0.00050 2.11547 D1 3.06615 0.00012 0.01351 0.00046 0.01398 3.08013 D2 -1.37497 0.00033 0.01259 0.00147 0.01405 -1.36091 D3 0.85518 0.00022 0.01225 0.00118 0.01343 0.86862 D4 -1.73552 -0.00035 0.03457 -0.01562 0.01896 -1.71656 D5 2.72161 -0.00036 0.03403 -0.01491 0.01912 2.74073 D6 0.49241 -0.00025 0.03488 -0.01538 0.01950 0.51191 D7 2.68449 0.00010 0.01078 -0.00034 0.01044 2.69493 D8 -1.78059 0.00016 0.01161 -0.00119 0.01042 -1.77016 D9 0.44322 0.00004 0.01140 -0.00085 0.01055 0.45376 D10 3.08203 -0.00002 0.00551 -0.00184 0.00367 3.08569 D11 -1.11569 -0.00005 0.00552 -0.00078 0.00475 -1.11095 D12 0.99368 0.00014 0.00629 -0.00115 0.00514 0.99882 D13 1.67240 -0.00116 0.01876 -0.00199 0.01666 1.68906 D14 -0.49594 0.00003 0.01693 -0.00180 0.01512 -0.48082 D15 -2.56711 -0.00044 0.01784 -0.00252 0.01543 -2.55168 D16 -3.01186 -0.00067 -0.01694 -0.00273 -0.01970 -3.03156 D17 -0.88460 0.00034 -0.01487 -0.00097 -0.01584 -0.90043 D18 1.20029 -0.00003 -0.01821 0.00004 -0.01815 1.18215 D19 -0.88508 0.00106 0.08074 -0.00727 0.07342 -0.81166 D20 -3.01198 -0.00079 0.07517 -0.00945 0.06590 -2.94609 D21 1.21541 -0.00006 0.07573 -0.00687 0.06873 1.28414 D22 -1.43002 -0.00081 0.00121 -0.00383 -0.00261 -1.43263 D23 0.68509 0.00003 0.00320 -0.00274 0.00047 0.68556 D24 2.72340 0.00023 0.00554 -0.00220 0.00331 2.72672 D25 1.70505 -0.00080 -0.00124 -0.00513 -0.00635 1.69870 D26 -2.46303 0.00004 0.00075 -0.00403 -0.00326 -2.46629 D27 -0.42471 0.00023 0.00309 -0.00349 -0.00042 -0.42513 D28 0.14248 -0.00026 -0.01013 -0.00084 -0.01094 0.13154 D29 -2.97524 -0.00032 -0.01522 -0.00150 -0.01667 -2.99191 D30 -2.99270 -0.00026 -0.00766 0.00042 -0.00726 -2.99996 D31 0.17277 -0.00032 -0.01275 -0.00024 -0.01300 0.15977 D32 2.97673 0.00025 0.01325 0.00214 0.01546 2.99219 D33 -0.17843 0.00036 0.01829 0.00058 0.01889 -0.15954 D34 -0.17161 0.00026 0.01078 0.00079 0.01158 -0.16004 D35 2.95641 0.00037 0.01582 -0.00077 0.01501 2.97141 D36 3.08620 0.00015 0.00425 -0.00071 0.00355 3.08975 D37 -0.05220 0.00003 0.00174 0.00019 0.00194 -0.05026 D38 -0.02204 0.00012 0.00307 -0.00059 0.00249 -0.01955 D39 3.12274 -0.00000 0.00056 0.00032 0.00088 3.12362 D40 -3.12606 0.00006 0.00219 -0.00063 0.00157 -3.12449 D41 0.01319 -0.00001 -0.00117 0.00077 -0.00040 0.01279 D42 -0.01807 0.00009 0.00338 -0.00077 0.00262 -0.01545 D43 3.12117 0.00002 0.00001 0.00063 0.00065 3.12183 D44 -3.10201 -0.00011 -0.00293 0.00036 -0.00256 -3.10457 D45 0.03630 0.00001 -0.00035 -0.00056 -0.00091 0.03539 D46 -3.10070 -0.00015 -0.00705 -0.00084 -0.00790 -3.10860 D47 0.01465 -0.00007 -0.00147 -0.00011 -0.00158 0.01307 D48 -0.04168 0.00010 0.00248 0.00069 0.00319 -0.03849 D49 3.11304 0.00008 0.00129 -0.00163 -0.00033 3.11271 D50 0.04505 -0.00013 -0.00486 -0.00016 -0.00500 0.04005 D51 -3.08684 -0.00009 -0.00457 0.00494 0.00040 -3.08644 D52 3.10039 -0.00015 -0.02812 0.00497 -0.02313 3.07726 D53 0.98331 0.00002 -0.02608 0.00507 -0.02097 0.96234 D54 -1.09707 -0.00038 -0.02834 0.00342 -0.02483 -1.12190 D55 -0.99230 0.00082 -0.02975 0.00622 -0.02359 -1.01589 D56 -3.10939 0.00099 -0.02771 0.00632 -0.02143 -3.13082 D57 1.09342 0.00059 -0.02996 0.00467 -0.02529 1.06813 D58 1.06506 -0.00016 -0.02972 0.00817 -0.02158 1.04347 D59 -1.05203 0.00001 -0.02768 0.00827 -0.01942 -1.07145 D60 -3.13241 -0.00039 -0.02993 0.00662 -0.02329 3.12749 D61 -2.86412 -0.00042 -0.04908 0.00360 -0.04550 -2.90962 D62 -0.77632 -0.00056 -0.04151 0.00473 -0.03672 -0.81303 D63 1.29051 0.00032 -0.04375 0.00401 -0.03976 1.25075 D64 1.27351 -0.00091 -0.05255 0.00268 -0.04993 1.22359 D65 -2.92187 -0.00105 -0.04498 0.00381 -0.04114 -2.96301 D66 -0.85504 -0.00017 -0.04722 0.00309 -0.04418 -0.89923 D67 -0.79235 -0.00029 -0.05030 0.00133 -0.04898 -0.84133 D68 1.29546 -0.00043 -0.04273 0.00246 -0.04019 1.25527 D69 -2.92091 0.00046 -0.04496 0.00174 -0.04323 -2.96414 D70 0.96820 -0.00018 -0.00848 0.01427 0.00578 0.97398 D71 -1.08661 -0.00024 -0.00986 0.01330 0.00343 -1.08318 D72 3.05265 -0.00016 -0.00876 0.01298 0.00422 3.05688 D73 3.06390 0.00002 -0.00870 0.01451 0.00582 3.06971 D74 1.00908 -0.00004 -0.01009 0.01354 0.00347 1.01255 D75 -1.13484 0.00004 -0.00898 0.01322 0.00426 -1.13058 D76 -1.13482 0.00011 -0.00524 0.01414 0.00891 -1.12592 D77 3.09355 0.00005 -0.00662 0.01318 0.00655 3.10010 D78 0.94962 0.00013 -0.00551 0.01285 0.00735 0.95697 D79 -1.75114 0.00054 0.02902 0.00450 0.03349 -1.71765 D80 2.45369 -0.00028 0.02719 0.00348 0.03067 2.48437 D81 0.36545 -0.00010 0.02730 0.00439 0.03164 0.39708 D82 2.39426 0.00131 0.02042 0.00268 0.02311 2.41737 D83 0.31591 0.00049 0.01858 0.00166 0.02029 0.33621 D84 -1.77233 0.00067 0.01869 0.00258 0.02126 -1.75108 D85 0.33165 0.00031 0.02551 0.00228 0.02780 0.35944 D86 -1.74670 -0.00051 0.02368 0.00126 0.02498 -1.72172 D87 2.44823 -0.00033 0.02378 0.00217 0.02595 2.47418 D88 0.91498 0.00006 0.11205 0.00209 0.11420 1.02917 D89 -2.21540 0.00006 0.11866 -0.01099 0.10768 -2.10772 D90 3.02346 0.00006 0.10700 0.00137 0.10836 3.13182 D91 -0.10691 0.00006 0.11361 -0.01172 0.10185 -0.00507 D92 -1.16335 0.00017 0.11011 0.00033 0.11046 -1.05289 D93 1.98946 0.00017 0.11672 -0.01275 0.10395 2.09341 D94 -1.27904 0.00054 -0.05192 0.03598 -0.01598 -1.29502 D95 1.83249 0.00054 -0.05598 0.05108 -0.00490 1.82759 D96 2.91590 0.00033 -0.05145 0.03431 -0.01716 2.89875 D97 -0.25576 0.00034 -0.05551 0.04941 -0.00608 -0.26184 D98 0.81462 0.00018 -0.05260 0.03279 -0.01983 0.79479 D99 -2.35704 0.00019 -0.05666 0.04788 -0.00875 -2.36579 D100 -0.06600 0.00014 0.00625 -0.00050 0.00576 -0.06023 D101 3.06268 0.00016 0.00744 0.00179 0.00923 3.07191 D102 3.10131 0.00005 0.00077 -0.00120 -0.00042 3.10089 D103 -0.05319 0.00007 0.00196 0.00109 0.00305 -0.05014 D104 0.02185 -0.00005 -0.00289 0.00229 -0.00060 0.02125 D105 -3.10753 -0.00007 -0.00400 0.00013 -0.00388 -3.11141 D106 -3.11734 0.00001 0.00055 0.00086 0.00140 -3.11594 D107 0.03646 -0.00000 -0.00056 -0.00130 -0.00187 0.03459 D108 0.05947 -0.00003 -0.00167 -0.00058 -0.00225 0.05722 D109 -3.09185 -0.00008 -0.00195 -0.00570 -0.00768 -3.09953 D110 -3.06910 -0.00014 -0.00648 0.00090 -0.00556 -3.07466 D111 0.06276 -0.00019 -0.00676 -0.00422 -0.01099 0.05177 D112 3.10938 -0.00004 -0.00121 0.00333 0.00211 3.11149 D113 -0.11373 0.00020 0.00705 0.00348 0.01044 -0.10329 D114 -0.04594 0.00008 0.00386 0.00176 0.00559 -0.04036 D115 3.01413 0.00031 0.01212 0.00191 0.01392 3.02805 D116 3.10579 0.00002 0.00185 -0.00351 -0.00167 3.10413 D117 -0.03028 0.00007 0.00387 -0.00132 0.00254 -0.02774 D118 -0.02640 0.00006 0.00212 0.00142 0.00356 -0.02284 D119 3.12071 0.00012 0.00414 0.00362 0.00777 3.12848 D120 0.02658 -0.00025 -0.00550 -0.00471 -0.01028 0.01631 D121 -3.08550 -0.00027 -0.00143 -0.01952 -0.02112 -3.10662 D122 -3.12639 -0.00024 -0.01231 0.00855 -0.00368 -3.13007 D123 0.04471 -0.00026 -0.00824 -0.00625 -0.01452 0.03019 D124 3.12230 0.00014 -0.00274 0.01665 0.01379 3.13609 D125 0.06194 -0.00013 -0.01092 0.01627 0.00517 0.06712 D126 -0.00808 0.00014 0.00369 0.00355 0.00726 -0.00082 D127 -3.06843 -0.00013 -0.00449 0.00317 -0.00136 -3.06979 D128 -3.13939 0.00014 0.00913 -0.01100 -0.00183 -3.14123 D129 -0.00356 0.00009 0.00703 -0.01329 -0.00622 -0.00978 D130 -0.02709 0.00015 0.00533 0.00375 0.00903 -0.01806 D131 3.10874 0.00009 0.00323 0.00145 0.00464 3.11338 Item Value Threshold Converged? Maximum Force 0.002646 0.002500 NO RMS Force 0.000489 0.001667 YES Maximum Displacement 0.247389 0.010000 NO RMS Displacement 0.044215 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.591255 -0.389583 -0.307651 2 8 0 5.036454 -0.704365 -0.570864 3 8 0 7.252234 -0.950840 -1.668006 4 8 0 6.637783 1.206695 -0.523502 5 8 0 1.649702 0.733449 1.478022 6 8 0 2.688940 -2.094394 -0.567697 7 8 0 0.068787 -2.317739 0.086440 8 8 0 7.181020 -0.895997 0.950169 9 8 0 0.324341 4.001977 0.361457 10 8 0 -4.066964 4.208871 -0.852579 11 7 0 -2.078446 0.089674 0.605391 12 7 0 -1.878945 4.068624 -0.203415 13 7 0 -0.832455 2.035349 0.497590 14 7 0 -4.305701 1.428818 -0.437743 15 6 0 1.592215 -0.575367 0.942164 16 6 0 2.710058 -0.741323 -0.102635 17 6 0 0.208068 -0.927578 0.341695 18 6 0 4.076020 -0.411907 0.482650 19 6 0 -0.928989 -0.522108 1.297733 20 6 0 -4.483606 -4.220558 0.165904 21 6 0 -6.893091 -2.715319 -0.753821 22 6 0 -0.721701 3.390752 0.232907 23 6 0 -1.981978 1.427855 0.297873 24 6 0 -3.132434 3.537005 -0.460703 25 6 0 -3.191876 2.062059 -0.207700 26 6 0 -3.211442 -0.638913 0.259685 27 6 0 -4.335487 0.077403 -0.235221 28 6 0 -4.457739 -2.716688 0.040486 29 6 0 -5.607506 -2.001526 -0.408731 30 6 0 -3.287569 -2.037115 0.366111 31 6 0 -5.516711 -0.628432 -0.545733 32 1 0 7.376893 1.596459 -0.027845 33 1 0 7.608013 -1.842853 -1.521513 34 1 0 1.009649 1.316999 1.015036 35 1 0 3.460387 -2.207527 -1.147412 36 1 0 0.885242 -2.603544 -0.366888 37 1 0 -1.765838 5.062540 -0.372183 38 1 0 1.786301 -1.276943 1.766536 39 1 0 2.515767 -0.051977 -0.939960 40 1 0 0.093449 -0.353676 -0.592026 41 1 0 4.300050 -1.043545 1.347915 42 1 0 4.130387 0.641852 0.761930 43 1 0 -0.572503 0.214065 2.017929 44 1 0 -1.278229 -1.399964 1.838529 45 1 0 -4.712425 -4.698608 -0.793672 46 1 0 -3.520162 -4.604609 0.512590 47 1 0 -5.250783 -4.551458 0.877128 48 1 0 -6.812261 -3.244940 -1.711953 49 1 0 -7.722469 -2.006724 -0.838094 50 1 0 -7.164380 -3.461179 0.001174 51 1 0 -2.407056 -2.606059 0.640238 52 1 0 -6.355790 -0.042494 -0.908940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161459 0.0595548 0.0486582 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.1593267487 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93957700 A.U. after 12 cycles Convg = 0.5745D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001963535 RMS 0.000309485 Step number 23 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.58D-02 RLast= 3.49D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00099 0.00178 0.00289 0.00478 0.00585 Eigenvalues --- 0.00845 0.01044 0.01315 0.01332 0.01439 Eigenvalues --- 0.01564 0.01668 0.01795 0.01906 0.01920 Eigenvalues --- 0.01935 0.01948 0.01998 0.02071 0.02119 Eigenvalues --- 0.02348 0.02504 0.02510 0.02580 0.02627 Eigenvalues --- 0.02767 0.02810 0.02884 0.03290 0.04345 Eigenvalues --- 0.04478 0.04524 0.04708 0.04823 0.05204 Eigenvalues --- 0.05226 0.05373 0.05446 0.05506 0.05659 Eigenvalues --- 0.05847 0.06171 0.06869 0.07179 0.07192 Eigenvalues --- 0.07241 0.07267 0.07295 0.07342 0.07865 Eigenvalues --- 0.09784 0.11558 0.13324 0.13662 0.14085 Eigenvalues --- 0.14267 0.15444 0.15760 0.15950 0.15976 Eigenvalues --- 0.15996 0.15999 0.16000 0.16001 0.16006 Eigenvalues --- 0.16012 0.16032 0.16174 0.16209 0.16634 Eigenvalues --- 0.17386 0.17869 0.18226 0.18497 0.20345 Eigenvalues --- 0.21500 0.21753 0.21947 0.22197 0.22923 Eigenvalues --- 0.23427 0.23868 0.24128 0.24377 0.24616 Eigenvalues --- 0.24878 0.24960 0.24973 0.25014 0.25023 Eigenvalues --- 0.25087 0.25181 0.26093 0.26774 0.27027 Eigenvalues --- 0.27611 0.28395 0.29283 0.33451 0.33769 Eigenvalues --- 0.34193 0.34251 0.34293 0.34341 0.34387 Eigenvalues --- 0.34448 0.34521 0.34561 0.34598 0.34727 Eigenvalues --- 0.34847 0.35253 0.35347 0.37047 0.39631 Eigenvalues --- 0.40027 0.40505 0.41038 0.41262 0.41615 Eigenvalues --- 0.42471 0.43250 0.43419 0.43702 0.44206 Eigenvalues --- 0.44842 0.46052 0.47247 0.49555 0.50771 Eigenvalues --- 0.51366 0.52093 0.52646 0.53953 0.57145 Eigenvalues --- 0.58516 0.61120 0.61429 0.63540 0.64713 Eigenvalues --- 0.66321 0.67319 0.72730 0.77187 0.82128 Eigenvalues --- 0.94660 0.95890 0.96480 0.99926 1.02787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.08634 1.82043 -2.99776 0.50387 0.30113 DIIS coeff's: 0.52683 -0.27960 0.08260 0.00609 -0.10852 DIIS coeff's: -0.02229 -0.03677 0.17847 -0.09872 0.03792 Cosine: 0.838 > 0.500 Length: 0.679 GDIIS step was calculated using 15 of the last 15 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.04253405 RMS(Int)= 0.00358922 Iteration 2 RMS(Cart)= 0.00374776 RMS(Int)= 0.00003167 Iteration 3 RMS(Cart)= 0.00002626 RMS(Int)= 0.00002481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03875 -0.00040 -0.00157 0.00047 -0.00109 3.03765 R2 3.04854 -0.00027 -0.00127 0.00084 -0.00043 3.04811 R3 3.04525 -0.00032 -0.00080 0.00084 0.00004 3.04529 R4 2.79423 -0.00010 0.00012 -0.00011 0.00001 2.79424 R5 2.75009 0.00006 -0.00162 0.00094 -0.00069 2.74940 R6 1.83578 0.00007 -0.00063 0.00066 0.00003 1.83581 R7 1.83593 0.00010 -0.00067 0.00074 0.00008 1.83601 R8 2.67478 -0.00020 0.00185 -0.00167 0.00017 2.67495 R9 1.85593 0.00025 0.00008 0.00075 0.00082 1.85676 R10 2.70405 0.00058 -0.00042 0.00112 0.00070 2.70475 R11 1.83605 0.00008 0.00014 -0.00002 0.00011 1.83616 R12 2.68388 -0.00100 -0.00261 0.00114 -0.00147 2.68240 R13 1.84555 0.00031 0.00155 -0.00090 0.00065 1.84620 R14 2.30231 -0.00035 0.00035 -0.00055 -0.00020 2.30211 R15 2.29764 -0.00016 0.00027 -0.00035 -0.00008 2.29756 R16 2.78686 0.00009 -0.00107 0.00085 -0.00022 2.78664 R17 2.60110 0.00051 -0.00002 0.00031 0.00030 2.60141 R18 2.62803 -0.00053 0.00004 -0.00086 -0.00081 2.62723 R19 2.66518 -0.00004 -0.00105 0.00091 -0.00014 2.66505 R20 2.61852 -0.00009 -0.00021 0.00033 0.00012 2.61863 R21 1.91706 0.00001 -0.00036 0.00043 0.00007 1.91714 R22 2.61810 0.00034 -0.00061 0.00082 0.00020 2.61830 R23 2.48579 0.00021 0.00032 0.00010 0.00043 2.48622 R24 2.45993 -0.00005 0.00030 -0.00008 0.00020 2.46013 R25 2.58294 -0.00005 -0.00066 0.00025 -0.00042 2.58251 R26 2.90841 0.00028 -0.00069 0.00116 0.00047 2.90888 R27 2.92784 -0.00007 -0.00185 0.00162 -0.00022 2.92762 R28 2.07824 -0.00017 -0.00008 -0.00035 -0.00042 2.07782 R29 2.87644 -0.00046 0.00088 -0.00108 -0.00021 2.87623 R30 2.08218 -0.00009 -0.00010 0.00004 -0.00007 2.08212 R31 2.91000 -0.00053 -0.00200 0.00119 -0.00081 2.90919 R32 2.08242 0.00023 0.00012 0.00031 0.00043 2.08285 R33 2.06823 -0.00004 0.00022 -0.00037 -0.00015 2.06808 R34 2.06263 0.00002 -0.00040 0.00048 0.00008 2.06271 R35 2.05947 -0.00013 0.00030 -0.00081 -0.00051 2.05896 R36 2.05717 0.00016 -0.00004 0.00005 0.00000 2.05717 R37 2.85219 -0.00041 -0.00122 -0.00045 -0.00166 2.85052 R38 2.07154 0.00065 0.00009 0.00081 0.00090 2.07244 R39 2.06656 -0.00034 -0.00037 -0.00027 -0.00064 2.06592 R40 2.07345 0.00011 0.00112 -0.00000 0.00112 2.07457 R41 2.85425 -0.00031 -0.00225 -0.00072 -0.00297 2.85128 R42 2.07444 0.00042 0.00036 -0.00054 -0.00017 2.07427 R43 2.06757 -0.00035 -0.00092 -0.00007 -0.00099 2.06657 R44 2.07002 0.00013 0.00256 0.00054 0.00311 2.07313 R45 2.75257 0.00003 -0.00011 -0.00029 -0.00040 2.75217 R46 2.83018 0.00002 -0.00164 0.00118 -0.00045 2.82973 R47 2.68681 -0.00022 -0.00076 0.00031 -0.00043 2.68639 R48 2.65376 0.00026 0.00115 0.00020 0.00135 2.65511 R49 2.66573 0.00022 0.00160 0.00006 0.00167 2.66739 R50 2.69590 -0.00083 -0.00055 0.00078 0.00022 2.69612 R51 2.63015 0.00008 -0.00108 -0.00040 -0.00149 2.62866 R52 2.61329 -0.00020 -0.00137 -0.00044 -0.00182 2.61148 R53 2.04767 -0.00013 0.00001 -0.00049 -0.00048 2.04719 R54 2.05216 -0.00007 -0.00042 0.00019 -0.00023 2.05192 A1 1.76199 0.00011 -0.00048 -0.00050 -0.00098 1.76101 A2 1.77205 -0.00008 -0.00060 -0.00074 -0.00133 1.77072 A3 2.04637 0.00005 0.00122 0.00085 0.00208 2.04844 A4 1.79246 0.00005 0.00250 0.00084 0.00334 1.79580 A5 2.02055 -0.00014 -0.00172 -0.00051 -0.00224 2.01832 A6 2.02827 0.00002 -0.00065 0.00000 -0.00065 2.02762 A7 2.07177 0.00007 0.00186 -0.00054 0.00132 2.07309 A8 1.92022 -0.00010 -0.00116 -0.00161 -0.00277 1.91745 A9 1.92947 -0.00006 0.00040 -0.00083 -0.00043 1.92904 A10 1.92248 -0.00022 -0.00137 0.00091 -0.00046 1.92202 A11 1.86744 0.00015 0.00208 -0.00273 -0.00065 1.86679 A12 1.86282 -0.00108 -0.00412 0.00444 0.00032 1.86314 A13 2.04156 0.00113 0.00020 -0.00050 -0.00034 2.04122 A14 2.13455 -0.00111 -0.00109 0.00092 -0.00020 2.13435 A15 2.10703 -0.00002 0.00085 -0.00039 0.00054 2.10756 A16 2.23358 -0.00004 0.00006 0.00015 0.00021 2.23378 A17 2.01627 -0.00001 0.00012 -0.00032 -0.00020 2.01607 A18 2.03293 0.00004 -0.00016 0.00016 0.00001 2.03293 A19 2.08595 0.00013 0.00016 0.00009 0.00025 2.08620 A20 2.06398 0.00003 0.00056 -0.00023 0.00035 2.06433 A21 1.90415 0.00012 0.00342 -0.00080 0.00259 1.90674 A22 1.97492 0.00011 -0.00322 0.00102 -0.00216 1.97276 A23 1.87437 -0.00009 0.00157 -0.00342 -0.00190 1.87247 A24 1.94041 -0.00024 -0.00095 -0.00020 -0.00112 1.93929 A25 1.88798 0.00015 0.00013 0.00066 0.00074 1.88872 A26 1.87880 -0.00004 -0.00079 0.00268 0.00191 1.88071 A27 1.88796 0.00039 0.00105 -0.00048 0.00056 1.88853 A28 1.92075 -0.00034 -0.00187 0.00060 -0.00125 1.91950 A29 1.91985 -0.00007 0.00019 -0.00010 0.00006 1.91990 A30 1.94703 0.00008 0.00131 0.00046 0.00179 1.94882 A31 1.89689 -0.00016 0.00052 -0.00132 -0.00076 1.89613 A32 1.89130 0.00009 -0.00122 0.00080 -0.00040 1.89090 A33 1.96035 -0.00039 0.00208 -0.00138 0.00077 1.96112 A34 1.87224 -0.00036 -0.00027 0.00044 0.00012 1.87236 A35 1.92546 0.00038 -0.00061 0.00092 0.00032 1.92579 A36 1.93820 0.00049 0.00096 -0.00013 0.00090 1.93910 A37 1.87855 0.00004 -0.00356 0.00145 -0.00204 1.87651 A38 1.88822 -0.00015 0.00127 -0.00133 -0.00007 1.88815 A39 1.84460 -0.00012 -0.00034 -0.00022 -0.00057 1.84403 A40 1.89785 0.00002 0.00063 -0.00030 0.00033 1.89817 A41 1.92450 0.00013 0.00121 -0.00068 0.00052 1.92502 A42 1.94205 -0.00007 -0.00034 0.00021 -0.00012 1.94193 A43 1.93052 -0.00001 -0.00132 0.00118 -0.00013 1.93039 A44 1.92270 0.00003 0.00019 -0.00022 -0.00003 1.92267 A45 1.97501 0.00021 -0.00312 0.00162 -0.00148 1.97353 A46 1.85977 0.00020 0.00154 -0.00046 0.00111 1.86089 A47 1.89410 -0.00021 0.00114 -0.00014 0.00105 1.89515 A48 1.92475 -0.00017 0.00229 -0.00122 0.00106 1.92581 A49 1.91025 -0.00011 -0.00240 0.00050 -0.00192 1.90834 A50 1.89798 0.00008 0.00071 -0.00039 0.00031 1.89829 A51 1.94481 -0.00004 0.00106 0.00147 0.00253 1.94735 A52 1.94031 0.00010 0.00136 0.00062 0.00198 1.94230 A53 1.94587 -0.00031 -0.00347 -0.00173 -0.00520 1.94067 A54 1.88415 0.00009 0.00291 -0.00114 0.00176 1.88591 A55 1.86497 -0.00014 -0.00189 -0.00099 -0.00287 1.86209 A56 1.88031 0.00031 0.00005 0.00173 0.00179 1.88209 A57 1.94416 0.00026 0.00405 -0.00128 0.00275 1.94690 A58 1.93557 -0.00016 0.00079 0.00112 0.00190 1.93747 A59 1.95531 -0.00024 -0.00646 -0.00043 -0.00689 1.94842 A60 1.87659 0.00005 0.00294 0.00068 0.00361 1.88020 A61 1.86639 -0.00010 -0.00239 -0.00052 -0.00294 1.86345 A62 1.88213 0.00019 0.00126 0.00047 0.00175 1.88389 A63 2.08979 -0.00004 -0.00048 0.00054 0.00011 2.08990 A64 2.14039 0.00005 0.00053 -0.00036 0.00023 2.14062 A65 2.05300 -0.00001 -0.00020 -0.00018 -0.00034 2.05266 A66 2.06725 0.00055 0.00057 -0.00019 0.00036 2.06761 A67 2.02932 -0.00020 -0.00021 0.00018 0.00003 2.02935 A68 2.18645 -0.00035 -0.00034 -0.00003 -0.00037 2.18608 A69 2.14497 -0.00001 -0.00043 0.00033 -0.00011 2.14486 A70 2.17504 -0.00002 0.00004 0.00018 0.00021 2.17526 A71 1.96316 0.00003 0.00040 -0.00050 -0.00010 1.96306 A72 2.16550 0.00003 -0.00038 0.00002 -0.00033 2.16516 A73 2.07509 -0.00027 0.00044 -0.00050 -0.00006 2.07502 A74 2.04256 0.00024 -0.00009 0.00049 0.00041 2.04297 A75 2.05631 0.00023 -0.00034 0.00033 0.00005 2.05636 A76 2.14951 -0.00011 -0.00065 0.00071 0.00000 2.14952 A77 2.07732 -0.00011 0.00099 -0.00103 -0.00004 2.07728 A78 2.13232 -0.00006 0.00016 -0.00012 0.00006 2.13237 A79 2.07185 -0.00001 0.00013 -0.00105 -0.00095 2.07090 A80 2.07892 0.00008 -0.00029 0.00115 0.00089 2.07981 A81 2.10813 -0.00196 -0.00752 -0.00149 -0.00900 2.09913 A82 2.07313 0.00176 0.00690 0.00098 0.00789 2.08102 A83 2.10192 0.00020 0.00057 0.00052 0.00110 2.10302 A84 2.11884 -0.00138 -0.00997 -0.00018 -0.01013 2.10871 A85 2.09726 0.00122 0.00867 0.00062 0.00931 2.10658 A86 2.06693 0.00015 0.00117 -0.00040 0.00082 2.06775 A87 2.11062 -0.00017 -0.00143 0.00025 -0.00113 2.10949 A88 2.09197 0.00015 0.00033 0.00135 0.00171 2.09368 A89 2.07832 0.00002 0.00123 -0.00178 -0.00051 2.07781 A90 2.12938 -0.00015 -0.00116 -0.00033 -0.00146 2.12792 A91 2.03829 0.00000 0.00076 -0.00055 0.00019 2.03848 A92 2.11547 0.00014 0.00040 0.00088 0.00126 2.11673 D1 3.08013 0.00011 -0.00238 0.00244 0.00006 3.08019 D2 -1.36091 0.00018 -0.00002 0.00300 0.00298 -1.35794 D3 0.86862 0.00017 -0.00055 0.00297 0.00241 0.87103 D4 -1.71656 -0.00041 -0.03584 -0.01100 -0.04684 -1.76341 D5 2.74073 -0.00037 -0.03572 -0.01030 -0.04602 2.69471 D6 0.51191 -0.00035 -0.03570 -0.01062 -0.04633 0.46559 D7 2.69493 0.00003 -0.00246 0.00083 -0.00162 2.69330 D8 -1.77016 0.00014 -0.00246 0.00031 -0.00215 -1.77231 D9 0.45376 0.00002 -0.00314 0.00032 -0.00282 0.45094 D10 3.08569 0.00005 -0.00216 0.00003 -0.00213 3.08356 D11 -1.11095 -0.00008 -0.00242 0.00001 -0.00241 -1.11336 D12 0.99882 0.00006 -0.00105 -0.00087 -0.00192 0.99691 D13 1.68906 -0.00018 -0.01003 -0.00046 -0.01052 1.67854 D14 -0.48082 -0.00004 -0.00915 -0.00032 -0.00948 -0.49030 D15 -2.55168 0.00001 -0.00740 -0.00198 -0.00933 -2.56100 D16 -3.03156 -0.00012 -0.00250 -0.00365 -0.00619 -3.03775 D17 -0.90043 0.00002 -0.00141 -0.00302 -0.00440 -0.90483 D18 1.18215 -0.00012 -0.00394 -0.00172 -0.00564 1.17651 D19 -0.81166 -0.00031 0.01320 -0.00972 0.00348 -0.80819 D20 -2.94609 -0.00043 0.01069 -0.00900 0.00178 -2.94430 D21 1.28414 -0.00025 0.00986 -0.00816 0.00163 1.28577 D22 -1.43263 -0.00004 0.00382 -0.00557 -0.00175 -1.43438 D23 0.68556 0.00002 0.00584 -0.00642 -0.00057 0.68499 D24 2.72672 0.00012 0.00814 -0.00718 0.00092 2.72764 D25 1.69870 0.00003 0.00024 -0.00169 -0.00143 1.69727 D26 -2.46629 0.00009 0.00226 -0.00254 -0.00025 -2.46654 D27 -0.42513 0.00018 0.00456 -0.00330 0.00123 -0.42390 D28 0.13154 -0.00000 -0.00696 0.00378 -0.00313 0.12841 D29 -2.99191 -0.00001 -0.01035 0.00601 -0.00428 -2.99619 D30 -2.99996 -0.00006 -0.00337 -0.00005 -0.00344 -3.00340 D31 0.15977 -0.00006 -0.00677 0.00218 -0.00459 0.15518 D32 2.99219 -0.00002 0.00831 -0.00421 0.00418 2.99637 D33 -0.15954 0.00012 0.00935 -0.00361 0.00579 -0.15375 D34 -0.16004 0.00005 0.00468 -0.00018 0.00450 -0.15553 D35 2.97141 0.00019 0.00572 0.00041 0.00611 2.97753 D36 3.08975 -0.00005 0.00176 -0.00073 0.00104 3.09079 D37 -0.05026 0.00003 0.00129 -0.00079 0.00051 -0.04975 D38 -0.01955 -0.00004 0.00081 -0.00031 0.00051 -0.01905 D39 3.12362 0.00004 0.00034 -0.00037 -0.00002 3.12360 D40 -3.12449 0.00001 0.00076 -0.00097 -0.00020 -3.12469 D41 0.01279 -0.00000 -0.00142 0.00123 -0.00018 0.01261 D42 -0.01545 -0.00000 0.00173 -0.00140 0.00034 -0.01511 D43 3.12183 -0.00001 -0.00046 0.00080 0.00036 3.12218 D44 -3.10457 0.00004 -0.00047 0.00010 -0.00035 -3.10492 D45 0.03539 -0.00005 0.00003 0.00016 0.00019 0.03558 D46 -3.10860 0.00002 -0.00476 0.00228 -0.00249 -3.11109 D47 0.01307 0.00003 -0.00105 -0.00017 -0.00123 0.01184 D48 -0.03849 0.00004 0.00113 0.00039 0.00153 -0.03696 D49 3.11271 0.00003 0.00060 -0.00027 0.00034 3.11305 D50 0.04005 -0.00002 -0.00353 0.00186 -0.00166 0.03840 D51 -3.08644 -0.00013 -0.00394 0.00257 -0.00134 -3.08778 D52 3.07726 -0.00001 -0.01235 0.00881 -0.00354 3.07372 D53 0.96234 0.00010 -0.01160 0.00809 -0.00348 0.95886 D54 -1.12190 0.00005 -0.01129 0.00768 -0.00358 -1.12549 D55 -1.01589 0.00005 -0.01458 0.00940 -0.00522 -1.02111 D56 -3.13082 0.00016 -0.01383 0.00868 -0.00516 -3.13597 D57 1.06813 0.00010 -0.01352 0.00826 -0.00526 1.06287 D58 1.04347 -0.00005 -0.01601 0.01295 -0.00309 1.04038 D59 -1.07145 0.00006 -0.01526 0.01223 -0.00303 -1.07448 D60 3.12749 0.00001 -0.01495 0.01181 -0.00313 3.12436 D61 -2.90962 0.00030 -0.00936 0.00286 -0.00652 -2.91614 D62 -0.81303 -0.00008 -0.00764 0.00239 -0.00521 -0.81824 D63 1.25075 0.00004 -0.00760 0.00158 -0.00602 1.24473 D64 1.22359 0.00025 -0.01075 0.00331 -0.00748 1.21611 D65 -2.96301 -0.00014 -0.00904 0.00284 -0.00617 -2.96918 D66 -0.89923 -0.00001 -0.00900 0.00203 -0.00698 -0.90621 D67 -0.84133 0.00023 -0.00987 0.00099 -0.00890 -0.85023 D68 1.25527 -0.00016 -0.00815 0.00052 -0.00759 1.24767 D69 -2.96414 -0.00003 -0.00812 -0.00029 -0.00841 -2.97254 D70 0.97398 -0.00028 -0.01374 0.00876 -0.00499 0.96899 D71 -1.08318 -0.00021 -0.01411 0.00913 -0.00498 -1.08816 D72 3.05688 -0.00020 -0.01321 0.00844 -0.00477 3.05210 D73 3.06971 0.00004 -0.01282 0.00886 -0.00395 3.06576 D74 1.01255 0.00012 -0.01319 0.00924 -0.00395 1.00861 D75 -1.13058 0.00013 -0.01229 0.00854 -0.00373 -1.13431 D76 -1.12592 -0.00005 -0.01208 0.00802 -0.00407 -1.12999 D77 3.10010 0.00002 -0.01245 0.00840 -0.00406 3.09604 D78 0.95697 0.00003 -0.01155 0.00771 -0.00385 0.95312 D79 -1.71765 0.00010 0.01008 -0.00089 0.00920 -1.70846 D80 2.48437 -0.00019 0.00855 -0.00053 0.00802 2.49239 D81 0.39708 -0.00012 0.00784 0.00039 0.00818 0.40526 D82 2.41737 0.00051 0.00697 0.00061 0.00760 2.42497 D83 0.33621 0.00023 0.00543 0.00096 0.00643 0.34263 D84 -1.75108 0.00030 0.00472 0.00188 0.00659 -1.74449 D85 0.35944 0.00027 0.00986 -0.00027 0.00960 0.36905 D86 -1.72172 -0.00001 0.00833 0.00009 0.00843 -1.71329 D87 2.47418 0.00006 0.00761 0.00100 0.00859 2.48277 D88 1.02917 -0.00044 -0.07117 0.00438 -0.06680 0.96238 D89 -2.10772 -0.00018 -0.06917 0.00217 -0.06700 -2.17472 D90 3.13182 -0.00028 -0.06582 0.00436 -0.06146 3.07036 D91 -0.00507 -0.00002 -0.06382 0.00215 -0.06166 -0.06673 D92 -1.05289 -0.00004 -0.06718 0.00581 -0.06137 -1.11426 D93 2.09341 0.00022 -0.06518 0.00360 -0.06157 2.03183 D94 -1.29502 0.00062 0.17068 0.02402 0.19469 -1.10032 D95 1.82759 0.00033 0.16808 0.02672 0.19481 2.02239 D96 2.89875 0.00048 0.16377 0.02326 0.18701 3.08575 D97 -0.26184 0.00020 0.16117 0.02596 0.18712 -0.07471 D98 0.79479 0.00051 0.16597 0.02217 0.18815 0.98294 D99 -2.36579 0.00022 0.16337 0.02487 0.18826 -2.17753 D100 -0.06023 0.00001 0.00398 -0.00240 0.00159 -0.05865 D101 3.07191 0.00002 0.00452 -0.00176 0.00276 3.07467 D102 3.10089 -0.00000 0.00034 -0.00000 0.00034 3.10124 D103 -0.05014 0.00000 0.00087 0.00064 0.00151 -0.04863 D104 0.02125 -0.00001 -0.00140 0.00179 0.00040 0.02165 D105 -3.11141 -0.00002 -0.00189 0.00118 -0.00070 -3.11211 D106 -3.11594 0.00000 0.00084 -0.00045 0.00038 -3.11556 D107 0.03459 -0.00001 0.00034 -0.00106 -0.00072 0.03387 D108 0.05722 -0.00001 0.00066 -0.00195 -0.00130 0.05593 D109 -3.09953 0.00010 0.00107 -0.00268 -0.00163 -3.10116 D110 -3.07466 -0.00015 -0.00031 -0.00253 -0.00284 -3.07750 D111 0.05177 -0.00003 0.00010 -0.00326 -0.00317 0.04860 D112 3.11149 -0.00011 -0.00164 0.00107 -0.00057 3.11092 D113 -0.10329 -0.00004 0.00235 -0.00174 0.00053 -0.10276 D114 -0.04036 0.00004 -0.00063 0.00167 0.00105 -0.03930 D115 3.02805 0.00011 0.00337 -0.00113 0.00216 3.03021 D116 3.10413 0.00010 0.00006 0.00119 0.00123 3.10535 D117 -0.02774 0.00009 0.00185 0.00073 0.00255 -0.02519 D118 -0.02284 -0.00001 -0.00034 0.00189 0.00154 -0.02130 D119 3.12848 -0.00002 0.00145 0.00142 0.00286 3.13134 D120 0.01631 -0.00004 -0.00209 -0.00230 -0.00440 0.01191 D121 -3.10662 0.00023 0.00037 -0.00497 -0.00460 -3.11122 D122 -3.13007 -0.00030 -0.00407 -0.00006 -0.00417 -3.13424 D123 0.03019 -0.00003 -0.00162 -0.00273 -0.00438 0.02581 D124 3.13609 -0.00027 -0.00065 0.00357 0.00296 3.13905 D125 0.06712 -0.00034 -0.00439 0.00622 0.00178 0.06889 D126 -0.00082 -0.00000 0.00142 0.00137 0.00279 0.00197 D127 -3.06979 -0.00008 -0.00232 0.00403 0.00160 -3.06819 D128 -3.14123 0.00033 0.00379 -0.00155 0.00222 -3.13900 D129 -0.00978 0.00034 0.00193 -0.00107 0.00083 -0.00894 D130 -0.01806 0.00004 0.00115 0.00108 0.00221 -0.01585 D131 3.11338 0.00005 -0.00072 0.00156 0.00082 3.11421 Item Value Threshold Converged? Maximum Force 0.001964 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.368736 0.010000 NO RMS Displacement 0.042606 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.593041 -0.391510 -0.311953 2 8 0 5.037725 -0.707163 -0.567437 3 8 0 7.247945 -0.967009 -1.669020 4 8 0 6.637518 1.203230 -0.539435 5 8 0 1.651654 0.743729 1.482716 6 8 0 2.692376 -2.091119 -0.556540 7 8 0 0.069968 -2.301263 0.080528 8 8 0 7.189476 -0.887670 0.946816 9 8 0 0.303565 4.019100 0.371015 10 8 0 -4.082281 4.199659 -0.866288 11 7 0 -2.079034 0.093156 0.607356 12 7 0 -1.896848 4.072321 -0.206020 13 7 0 -0.843346 2.046367 0.504876 14 7 0 -4.308500 1.419389 -0.446264 15 6 0 1.594409 -0.565318 0.947151 16 6 0 2.712570 -0.735774 -0.096947 17 6 0 0.210352 -0.913643 0.344519 18 6 0 4.079478 -0.404136 0.484578 19 6 0 -0.927394 -0.512762 1.300982 20 6 0 -4.480477 -4.225697 0.179166 21 6 0 -6.867435 -2.748179 -0.760119 22 6 0 -0.738237 3.401865 0.237827 23 6 0 -1.988620 1.432024 0.300267 24 6 0 -3.146326 3.533533 -0.468195 25 6 0 -3.199194 2.059151 -0.211871 26 6 0 -3.207548 -0.641110 0.260723 27 6 0 -4.332766 0.068605 -0.240339 28 6 0 -4.445531 -2.723456 0.047187 29 6 0 -5.595292 -2.014953 -0.412831 30 6 0 -3.278974 -2.039757 0.373779 31 6 0 -5.510659 -0.642910 -0.554529 32 1 0 7.377403 1.596939 -0.047993 33 1 0 7.639710 -1.840150 -1.501988 34 1 0 1.018887 1.329607 1.011800 35 1 0 3.461063 -2.204005 -1.140056 36 1 0 0.887694 -2.585923 -0.371968 37 1 0 -1.788157 5.066500 -0.376363 38 1 0 1.786093 -1.265001 1.773392 39 1 0 2.517522 -0.050009 -0.936987 40 1 0 0.098076 -0.333392 -0.585827 41 1 0 4.302856 -1.029096 1.354748 42 1 0 4.135797 0.651785 0.755343 43 1 0 -0.574419 0.224421 2.021469 44 1 0 -1.271554 -1.393185 1.840866 45 1 0 -4.772588 -4.706535 -0.762208 46 1 0 -3.504514 -4.621082 0.473000 47 1 0 -5.212193 -4.540809 0.934477 48 1 0 -6.718714 -3.437406 -1.601365 49 1 0 -7.659763 -2.048046 -1.039327 50 1 0 -7.230016 -3.350398 0.082136 51 1 0 -2.398801 -2.605463 0.654610 52 1 0 -6.349598 -0.061576 -0.925016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2154779 0.0595547 0.0486418 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3320.8493881813 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.93998882 A.U. after 11 cycles Convg = 0.7773D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000945901 RMS 0.000157100 Step number 24 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00141 0.00191 0.00289 0.00478 0.00588 Eigenvalues --- 0.00799 0.01007 0.01312 0.01334 0.01439 Eigenvalues --- 0.01573 0.01668 0.01802 0.01907 0.01923 Eigenvalues --- 0.01935 0.01950 0.01993 0.02072 0.02119 Eigenvalues --- 0.02345 0.02504 0.02510 0.02575 0.02630 Eigenvalues --- 0.02767 0.02810 0.02884 0.03287 0.04336 Eigenvalues --- 0.04460 0.04527 0.04702 0.04817 0.05172 Eigenvalues --- 0.05204 0.05373 0.05445 0.05506 0.05660 Eigenvalues --- 0.05890 0.06180 0.06858 0.07172 0.07243 Eigenvalues --- 0.07250 0.07274 0.07310 0.07386 0.07824 Eigenvalues --- 0.09764 0.11558 0.13383 0.13657 0.14082 Eigenvalues --- 0.14274 0.15485 0.15745 0.15931 0.15988 Eigenvalues --- 0.15997 0.15999 0.16000 0.16004 0.16005 Eigenvalues --- 0.16026 0.16043 0.16166 0.16207 0.16536 Eigenvalues --- 0.17327 0.17951 0.18235 0.18462 0.20368 Eigenvalues --- 0.21464 0.21771 0.22126 0.22213 0.22917 Eigenvalues --- 0.23436 0.23880 0.24140 0.24387 0.24619 Eigenvalues --- 0.24896 0.24970 0.25001 0.25022 0.25039 Eigenvalues --- 0.25090 0.25264 0.26120 0.26905 0.27133 Eigenvalues --- 0.27481 0.28414 0.29263 0.33454 0.33809 Eigenvalues --- 0.34188 0.34238 0.34275 0.34328 0.34400 Eigenvalues --- 0.34450 0.34503 0.34557 0.34593 0.34719 Eigenvalues --- 0.34871 0.35256 0.35345 0.37100 0.39629 Eigenvalues --- 0.40051 0.40370 0.41051 0.41315 0.41616 Eigenvalues --- 0.42468 0.43234 0.43420 0.43697 0.44215 Eigenvalues --- 0.44846 0.45704 0.47066 0.49326 0.50768 Eigenvalues --- 0.51368 0.52126 0.52864 0.53943 0.57202 Eigenvalues --- 0.58486 0.61062 0.61426 0.63369 0.64717 Eigenvalues --- 0.66330 0.67312 0.72504 0.77187 0.82072 Eigenvalues --- 0.94659 0.95873 0.96430 0.99926 1.02760 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.90321 0.01063 0.61155 -0.94357 0.17758 DIIS coeff's: 0.10497 0.19828 -0.14372 0.07148 0.08708 DIIS coeff's: -0.06621 0.01892 -0.07518 0.09680 -0.05440 DIIS coeff's: 0.00259 Cosine: 0.830 > 0.500 Length: 0.923 GDIIS step was calculated using 16 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01834679 RMS(Int)= 0.00019864 Iteration 2 RMS(Cart)= 0.00026181 RMS(Int)= 0.00001243 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03765 -0.00024 -0.00147 0.00046 -0.00101 3.03664 R2 3.04811 -0.00009 -0.00146 0.00073 -0.00073 3.04738 R3 3.04529 -0.00010 -0.00156 0.00081 -0.00075 3.04453 R4 2.79424 -0.00002 -0.00000 0.00002 0.00002 2.79426 R5 2.74940 0.00011 -0.00111 0.00088 -0.00023 2.74918 R6 1.83581 0.00005 -0.00058 0.00054 -0.00004 1.83577 R7 1.83601 0.00007 -0.00061 0.00060 -0.00001 1.83599 R8 2.67495 -0.00010 0.00061 -0.00042 0.00019 2.67515 R9 1.85676 -0.00033 0.00026 -0.00019 0.00007 1.85682 R10 2.70475 0.00034 -0.00024 0.00082 0.00058 2.70533 R11 1.83616 0.00008 0.00004 0.00007 0.00011 1.83627 R12 2.68240 -0.00054 -0.00109 0.00003 -0.00106 2.68134 R13 1.84620 0.00006 0.00058 -0.00059 -0.00001 1.84619 R14 2.30211 -0.00012 0.00007 -0.00028 -0.00020 2.30191 R15 2.29756 -0.00005 0.00017 -0.00022 -0.00006 2.29751 R16 2.78664 0.00004 -0.00081 0.00042 -0.00038 2.78626 R17 2.60141 0.00037 -0.00066 0.00089 0.00023 2.60164 R18 2.62723 -0.00027 0.00040 -0.00113 -0.00072 2.62650 R19 2.66505 0.00008 -0.00096 0.00084 -0.00013 2.66492 R20 2.61863 -0.00009 -0.00032 0.00025 -0.00007 2.61856 R21 1.91714 -0.00001 -0.00040 0.00034 -0.00006 1.91708 R22 2.61830 0.00016 -0.00017 0.00056 0.00039 2.61869 R23 2.48622 -0.00008 0.00019 -0.00007 0.00011 2.48633 R24 2.46013 -0.00004 0.00004 0.00001 0.00005 2.46017 R25 2.58251 0.00004 -0.00031 0.00030 -0.00001 2.58250 R26 2.90888 0.00014 -0.00056 0.00087 0.00032 2.90919 R27 2.92762 -0.00008 -0.00039 0.00068 0.00029 2.92791 R28 2.07782 -0.00010 0.00003 -0.00039 -0.00037 2.07745 R29 2.87623 -0.00031 0.00049 -0.00130 -0.00081 2.87543 R30 2.08212 -0.00002 -0.00012 0.00002 -0.00010 2.08202 R31 2.90919 -0.00056 -0.00048 -0.00080 -0.00128 2.90792 R32 2.08285 0.00018 0.00031 -0.00002 0.00028 2.08313 R33 2.06808 0.00001 0.00015 -0.00014 0.00002 2.06810 R34 2.06271 0.00002 -0.00008 0.00019 0.00011 2.06282 R35 2.05896 0.00003 0.00015 -0.00034 -0.00019 2.05877 R36 2.05717 0.00015 -0.00010 0.00033 0.00023 2.05740 R37 2.85052 -0.00018 -0.00031 -0.00022 -0.00053 2.84999 R38 2.07244 0.00006 0.00022 -0.00000 0.00021 2.07265 R39 2.06592 -0.00008 -0.00024 -0.00004 -0.00029 2.06564 R40 2.07457 0.00004 0.00017 0.00007 0.00024 2.07481 R41 2.85128 0.00021 -0.00024 0.00036 0.00012 2.85140 R42 2.07427 0.00005 0.00026 -0.00052 -0.00026 2.07401 R43 2.06657 -0.00011 -0.00021 0.00001 -0.00020 2.06637 R44 2.07313 -0.00006 0.00018 0.00014 0.00032 2.07345 R45 2.75217 -0.00004 -0.00020 -0.00005 -0.00026 2.75192 R46 2.82973 0.00009 -0.00134 0.00110 -0.00023 2.82950 R47 2.68639 -0.00005 -0.00012 -0.00011 -0.00023 2.68616 R48 2.65511 0.00002 0.00021 -0.00019 0.00002 2.65513 R49 2.66739 -0.00012 0.00027 -0.00030 -0.00002 2.66737 R50 2.69612 0.00007 -0.00053 0.00116 0.00062 2.69674 R51 2.62866 0.00014 0.00009 -0.00006 0.00003 2.62869 R52 2.61148 0.00006 -0.00011 0.00002 -0.00009 2.61138 R53 2.04719 0.00002 -0.00028 0.00013 -0.00015 2.04704 R54 2.05192 -0.00001 -0.00031 0.00024 -0.00007 2.05185 A1 1.76101 0.00002 0.00049 -0.00052 -0.00003 1.76098 A2 1.77072 -0.00007 0.00065 -0.00074 -0.00009 1.77063 A3 2.04844 0.00006 -0.00036 0.00080 0.00044 2.04888 A4 1.79580 0.00012 0.00065 0.00075 0.00141 1.79721 A5 2.01832 -0.00011 -0.00070 -0.00037 -0.00107 2.01725 A6 2.02762 -0.00001 -0.00040 -0.00000 -0.00041 2.02721 A7 2.07309 -0.00000 0.00094 -0.00040 0.00054 2.07363 A8 1.91745 -0.00006 0.00018 -0.00111 -0.00093 1.91652 A9 1.92904 0.00000 0.00049 -0.00052 -0.00003 1.92901 A10 1.92202 -0.00003 0.00009 -0.00076 -0.00067 1.92135 A11 1.86679 0.00017 0.00053 -0.00034 0.00019 1.86697 A12 1.86314 -0.00095 -0.00392 -0.00075 -0.00467 1.85846 A13 2.04122 0.00047 -0.00016 0.00099 0.00082 2.04204 A14 2.13435 -0.00047 -0.00030 -0.00082 -0.00114 2.13322 A15 2.10756 -0.00000 0.00045 -0.00014 0.00033 2.10789 A16 2.23378 -0.00009 -0.00013 -0.00002 -0.00016 2.23363 A17 2.01607 0.00005 0.00015 -0.00012 0.00003 2.01610 A18 2.03293 0.00004 -0.00001 0.00013 0.00012 2.03305 A19 2.08620 -0.00003 0.00009 0.00001 0.00009 2.08629 A20 2.06433 0.00002 0.00044 -0.00027 0.00017 2.06449 A21 1.90674 -0.00018 -0.00274 0.00011 -0.00263 1.90411 A22 1.97276 0.00002 0.00058 0.00056 0.00118 1.97395 A23 1.87247 0.00002 0.00247 -0.00151 0.00095 1.87342 A24 1.93929 0.00016 -0.00047 -0.00031 -0.00075 1.93855 A25 1.88872 0.00009 0.00280 0.00026 0.00303 1.89175 A26 1.88071 -0.00011 -0.00241 0.00084 -0.00155 1.87916 A27 1.88853 0.00038 0.00330 0.00044 0.00374 1.89226 A28 1.91950 -0.00012 -0.00052 -0.00027 -0.00079 1.91871 A29 1.91990 -0.00013 -0.00020 -0.00024 -0.00045 1.91946 A30 1.94882 -0.00020 -0.00021 -0.00005 -0.00027 1.94855 A31 1.89613 -0.00004 -0.00192 -0.00039 -0.00229 1.89384 A32 1.89090 0.00011 -0.00047 0.00050 0.00002 1.89092 A33 1.96112 -0.00008 -0.00119 -0.00128 -0.00243 1.95869 A34 1.87236 -0.00008 -0.00337 0.00013 -0.00327 1.86909 A35 1.92579 0.00028 0.00265 0.00114 0.00380 1.92959 A36 1.93910 -0.00014 0.00113 -0.00058 0.00054 1.93964 A37 1.87651 0.00015 -0.00075 0.00152 0.00080 1.87732 A38 1.88815 -0.00013 0.00169 -0.00094 0.00074 1.88889 A39 1.84403 -0.00004 0.00055 -0.00028 0.00027 1.84430 A40 1.89817 0.00000 -0.00012 -0.00025 -0.00037 1.89780 A41 1.92502 0.00004 0.00052 0.00002 0.00054 1.92556 A42 1.94193 -0.00004 -0.00039 -0.00005 -0.00044 1.94149 A43 1.93039 0.00002 -0.00099 0.00065 -0.00034 1.93005 A44 1.92267 0.00001 0.00045 -0.00010 0.00035 1.92302 A45 1.97353 0.00019 -0.00043 0.00039 -0.00003 1.97350 A46 1.86089 0.00014 0.00027 0.00045 0.00074 1.86163 A47 1.89515 -0.00024 0.00086 -0.00087 0.00001 1.89516 A48 1.92581 -0.00041 0.00129 -0.00153 -0.00025 1.92555 A49 1.90834 0.00022 -0.00154 0.00106 -0.00049 1.90785 A50 1.89829 0.00009 -0.00043 0.00049 0.00005 1.89834 A51 1.94735 -0.00025 -0.00027 -0.00053 -0.00079 1.94655 A52 1.94230 0.00010 0.00023 0.00075 0.00099 1.94328 A53 1.94067 -0.00001 -0.00031 -0.00043 -0.00073 1.93994 A54 1.88591 0.00006 0.00072 -0.00033 0.00039 1.88630 A55 1.86209 0.00001 -0.00048 -0.00043 -0.00091 1.86118 A56 1.88209 0.00009 0.00011 0.00096 0.00107 1.88316 A57 1.94690 0.00022 0.00076 0.00058 0.00134 1.94824 A58 1.93747 -0.00020 -0.00020 -0.00061 -0.00081 1.93667 A59 1.94842 0.00021 -0.00079 0.00107 0.00029 1.94870 A60 1.88020 -0.00003 0.00030 -0.00016 0.00014 1.88034 A61 1.86345 -0.00007 -0.00033 0.00043 0.00010 1.86355 A62 1.88389 -0.00014 0.00027 -0.00138 -0.00110 1.88279 A63 2.08990 -0.00006 -0.00009 0.00011 0.00005 2.08995 A64 2.14062 -0.00002 0.00004 -0.00015 -0.00009 2.14053 A65 2.05266 0.00009 -0.00001 0.00004 0.00005 2.05271 A66 2.06761 0.00019 0.00020 0.00027 0.00047 2.06808 A67 2.02935 -0.00012 0.00021 -0.00031 -0.00009 2.02926 A68 2.18608 -0.00006 -0.00040 0.00002 -0.00037 2.18571 A69 2.14486 0.00002 -0.00035 0.00033 -0.00002 2.14484 A70 2.17526 -0.00002 -0.00007 0.00004 -0.00003 2.17523 A71 1.96306 -0.00001 0.00042 -0.00037 0.00005 1.96311 A72 2.16516 0.00005 -0.00041 0.00035 -0.00006 2.16510 A73 2.07502 -0.00016 0.00035 -0.00067 -0.00031 2.07471 A74 2.04297 0.00011 0.00005 0.00032 0.00037 2.04334 A75 2.05636 0.00010 -0.00042 0.00064 0.00024 2.05660 A76 2.14952 -0.00007 0.00025 -0.00031 -0.00007 2.14945 A77 2.07728 -0.00004 0.00017 -0.00033 -0.00015 2.07712 A78 2.13237 -0.00005 0.00002 -0.00018 -0.00016 2.13221 A79 2.07090 -0.00003 0.00011 -0.00032 -0.00022 2.07068 A80 2.07981 0.00008 -0.00013 0.00052 0.00040 2.08021 A81 2.09913 -0.00020 -0.00169 0.00044 -0.00123 2.09790 A82 2.08102 0.00017 0.00157 -0.00052 0.00107 2.08209 A83 2.10302 0.00002 0.00006 0.00008 0.00016 2.10318 A84 2.10871 0.00035 -0.00170 0.00228 0.00060 2.10932 A85 2.10658 -0.00026 0.00132 -0.00163 -0.00029 2.10629 A86 2.06775 -0.00009 0.00027 -0.00057 -0.00029 2.06746 A87 2.10949 -0.00002 -0.00026 0.00021 -0.00004 2.10945 A88 2.09368 -0.00004 0.00018 0.00018 0.00037 2.09405 A89 2.07781 0.00007 0.00014 -0.00032 -0.00016 2.07765 A90 2.12792 0.00005 -0.00017 0.00013 -0.00004 2.12789 A91 2.03848 -0.00009 0.00026 -0.00077 -0.00052 2.03796 A92 2.11673 0.00004 -0.00008 0.00066 0.00057 2.11730 D1 3.08019 0.00012 -0.00399 0.00343 -0.00056 3.07962 D2 -1.35794 0.00024 -0.00301 0.00389 0.00089 -1.35705 D3 0.87103 0.00021 -0.00325 0.00381 0.00057 0.87160 D4 -1.76341 -0.00033 -0.00732 -0.00883 -0.01615 -1.77955 D5 2.69471 -0.00030 -0.00831 -0.00809 -0.01640 2.67831 D6 0.46559 -0.00031 -0.00785 -0.00843 -0.01628 0.44931 D7 2.69330 0.00008 -0.00330 0.00177 -0.00153 2.69177 D8 -1.77231 0.00012 -0.00243 0.00120 -0.00122 -1.77353 D9 0.45094 0.00006 -0.00308 0.00132 -0.00176 0.44918 D10 3.08356 0.00004 -0.00161 0.00041 -0.00121 3.08236 D11 -1.11336 -0.00003 -0.00182 0.00006 -0.00177 -1.11512 D12 0.99691 0.00001 -0.00103 -0.00022 -0.00124 0.99566 D13 1.67854 0.00015 -0.00014 -0.00882 -0.00901 1.66953 D14 -0.49030 0.00006 0.00201 -0.00891 -0.00690 -0.49720 D15 -2.56100 0.00017 0.00295 -0.00929 -0.00630 -2.56730 D16 -3.03775 0.00002 0.00258 -0.00200 0.00056 -3.03719 D17 -0.90483 -0.00006 0.00405 -0.00194 0.00212 -0.90271 D18 1.17651 -0.00008 0.00302 -0.00165 0.00137 1.17788 D19 -0.80819 -0.00050 -0.03421 -0.00634 -0.04052 -0.84870 D20 -2.94430 -0.00022 -0.03255 -0.00490 -0.03745 -2.98175 D21 1.28577 -0.00017 -0.03400 -0.00447 -0.03850 1.24727 D22 -1.43438 0.00036 0.00211 -0.00058 0.00152 -1.43286 D23 0.68499 0.00006 0.00365 -0.00195 0.00170 0.68669 D24 2.72764 0.00012 0.00375 -0.00157 0.00216 2.72979 D25 1.69727 0.00039 0.00006 0.00265 0.00273 1.70000 D26 -2.46654 0.00009 0.00160 0.00129 0.00290 -2.46364 D27 -0.42390 0.00015 0.00171 0.00166 0.00336 -0.42054 D28 0.12841 0.00009 -0.00301 0.00206 -0.00093 0.12747 D29 -2.99619 0.00005 -0.00453 0.00299 -0.00151 -2.99770 D30 -3.00340 0.00006 -0.00097 -0.00112 -0.00211 -3.00551 D31 0.15518 0.00002 -0.00249 -0.00019 -0.00268 0.15250 D32 2.99637 -0.00005 0.00396 -0.00223 0.00177 2.99814 D33 -0.15375 0.00004 0.00457 -0.00101 0.00359 -0.15016 D34 -0.15553 -0.00002 0.00189 0.00113 0.00302 -0.15251 D35 2.97753 0.00007 0.00250 0.00235 0.00484 2.98236 D36 3.09079 -0.00011 -0.00017 -0.00028 -0.00044 3.09035 D37 -0.04975 0.00003 0.00085 -0.00011 0.00075 -0.04901 D38 -0.01905 -0.00008 -0.00035 0.00008 -0.00027 -0.01931 D39 3.12360 0.00006 0.00067 0.00025 0.00092 3.12452 D40 -3.12469 0.00002 0.00031 0.00009 0.00040 -3.12429 D41 0.01261 -0.00001 -0.00047 0.00044 -0.00002 0.01259 D42 -0.01511 -0.00001 0.00049 -0.00028 0.00022 -0.01489 D43 3.12218 -0.00004 -0.00028 0.00008 -0.00020 3.12199 D44 -3.10492 0.00008 0.00028 -0.00019 0.00010 -3.10483 D45 0.03558 -0.00007 -0.00075 -0.00037 -0.00112 0.03446 D46 -3.11109 0.00003 -0.00129 0.00151 0.00022 -3.11087 D47 0.01184 0.00008 0.00037 0.00048 0.00086 0.01270 D48 -0.03696 0.00001 0.00030 0.00082 0.00113 -0.03583 D49 3.11305 -0.00001 0.00011 0.00108 0.00120 3.11425 D50 0.03840 0.00001 -0.00106 0.00030 -0.00076 0.03764 D51 -3.08778 -0.00007 -0.00178 -0.00070 -0.00246 -3.09024 D52 3.07372 0.00001 0.01281 0.00659 0.01941 3.09313 D53 0.95886 0.00004 0.01140 0.00667 0.01808 0.97694 D54 -1.12549 0.00005 0.01336 0.00633 0.01970 -1.10578 D55 -1.02111 0.00002 0.01134 0.00718 0.01850 -1.00261 D56 -3.13597 0.00005 0.00993 0.00725 0.01718 -3.11880 D57 1.06287 0.00006 0.01190 0.00692 0.01880 1.08167 D58 1.04038 0.00004 0.00985 0.00818 0.01803 1.05841 D59 -1.07448 0.00006 0.00844 0.00826 0.01671 -1.05777 D60 3.12436 0.00007 0.01041 0.00792 0.01833 -3.14050 D61 -2.91614 0.00038 0.00911 0.00690 0.01601 -2.90014 D62 -0.81824 0.00012 0.00474 0.00579 0.01054 -0.80770 D63 1.24473 -0.00002 0.00699 0.00524 0.01224 1.25697 D64 1.21611 0.00047 0.01260 0.00657 0.01916 1.23527 D65 -2.96918 0.00022 0.00824 0.00546 0.01370 -2.95548 D66 -0.90621 0.00007 0.01049 0.00492 0.01539 -0.89081 D67 -0.85023 0.00034 0.01094 0.00593 0.01686 -0.83336 D68 1.24767 0.00009 0.00658 0.00481 0.01140 1.25907 D69 -2.97254 -0.00006 0.00883 0.00427 0.01310 -2.95945 D70 0.96899 -0.00018 -0.00664 0.00285 -0.00379 0.96520 D71 -1.08816 -0.00014 -0.00662 0.00334 -0.00328 -1.09144 D72 3.05210 -0.00014 -0.00623 0.00305 -0.00318 3.04893 D73 3.06576 0.00008 -0.00299 0.00319 0.00020 3.06596 D74 1.00861 0.00012 -0.00297 0.00368 0.00072 1.00932 D75 -1.13431 0.00012 -0.00258 0.00339 0.00081 -1.13350 D76 -1.12999 -0.00002 -0.00578 0.00300 -0.00279 -1.13277 D77 3.09604 0.00002 -0.00576 0.00349 -0.00227 3.09377 D78 0.95312 0.00002 -0.00537 0.00320 -0.00217 0.95095 D79 -1.70846 -0.00006 -0.00573 -0.00175 -0.00749 -1.71595 D80 2.49239 -0.00007 -0.00672 -0.00152 -0.00824 2.48415 D81 0.40526 -0.00008 -0.00597 -0.00185 -0.00785 0.39742 D82 2.42497 0.00018 -0.00277 0.00010 -0.00265 2.42232 D83 0.34263 0.00017 -0.00376 0.00034 -0.00340 0.33923 D84 -1.74449 0.00017 -0.00301 0.00001 -0.00301 -1.74750 D85 0.36905 0.00016 -0.00355 -0.00084 -0.00439 0.36466 D86 -1.71329 0.00014 -0.00454 -0.00061 -0.00514 -1.71843 D87 2.48277 0.00014 -0.00379 -0.00094 -0.00475 2.47802 D88 0.96238 -0.00004 -0.02312 0.00662 -0.01649 0.94589 D89 -2.17472 0.00004 -0.01975 0.00399 -0.01576 -2.19048 D90 3.07036 -0.00006 -0.02222 0.00636 -0.01586 3.05450 D91 -0.06673 0.00002 -0.01885 0.00372 -0.01513 -0.08186 D92 -1.11426 0.00012 -0.02213 0.00779 -0.01433 -1.12859 D93 2.03183 0.00020 -0.01876 0.00516 -0.01360 2.01823 D94 -1.10032 0.00004 0.01953 0.01038 0.02990 -1.07042 D95 2.02239 -0.00000 0.01583 0.01569 0.03153 2.05392 D96 3.08575 0.00006 0.01877 0.01061 0.02937 3.11512 D97 -0.07471 0.00002 0.01508 0.01591 0.03099 -0.04372 D98 0.98294 0.00024 0.01907 0.01205 0.03113 1.01406 D99 -2.17753 0.00020 0.01538 0.01736 0.03275 -2.14478 D100 -0.05865 -0.00002 0.00146 -0.00087 0.00059 -0.05806 D101 3.07467 -0.00000 0.00165 -0.00113 0.00051 3.07518 D102 3.10124 -0.00007 -0.00017 0.00013 -0.00004 3.10120 D103 -0.04863 -0.00006 0.00002 -0.00013 -0.00011 -0.04874 D104 0.02165 -0.00000 -0.00059 -0.00019 -0.00078 0.02087 D105 -3.11211 -0.00001 -0.00077 0.00005 -0.00072 -3.11283 D106 -3.11556 0.00003 0.00020 -0.00055 -0.00036 -3.11592 D107 0.03387 0.00002 0.00002 -0.00031 -0.00029 0.03357 D108 0.05593 -0.00000 -0.00005 -0.00124 -0.00128 0.05464 D109 -3.10116 0.00008 0.00068 -0.00024 0.00042 -3.10073 D110 -3.07750 -0.00009 -0.00062 -0.00240 -0.00302 -3.08052 D111 0.04860 -0.00001 0.00010 -0.00141 -0.00132 0.04729 D112 3.11092 -0.00007 -0.00063 -0.00067 -0.00131 3.10960 D113 -0.10276 -0.00003 0.00105 0.00050 0.00151 -0.10124 D114 -0.03930 0.00002 -0.00003 0.00056 0.00053 -0.03878 D115 3.03021 0.00006 0.00165 0.00174 0.00335 3.03356 D116 3.10535 0.00010 0.00040 0.00277 0.00316 3.10851 D117 -0.02519 0.00005 0.00072 0.00082 0.00153 -0.02366 D118 -0.02130 0.00002 -0.00031 0.00181 0.00151 -0.01978 D119 3.13134 -0.00003 0.00001 -0.00014 -0.00012 3.13122 D120 0.01191 0.00008 -0.00055 0.00289 0.00234 0.01425 D121 -3.11122 0.00012 0.00308 -0.00229 0.00075 -3.11047 D122 -3.13424 0.00000 -0.00398 0.00555 0.00161 -3.13264 D123 0.02581 0.00004 -0.00034 0.00037 0.00001 0.02583 D124 3.13905 -0.00011 -0.00319 0.00261 -0.00059 3.13846 D125 0.06889 -0.00016 -0.00480 0.00143 -0.00341 0.06548 D126 0.00197 -0.00003 0.00016 -0.00003 0.00014 0.00211 D127 -3.06819 -0.00008 -0.00144 -0.00121 -0.00268 -3.07087 D128 -3.13900 -0.00000 0.00401 -0.00649 -0.00245 -3.14145 D129 -0.00894 0.00005 0.00368 -0.00446 -0.00076 -0.00970 D130 -0.01585 -0.00004 0.00044 -0.00128 -0.00085 -0.01670 D131 3.11421 0.00001 0.00011 0.00075 0.00084 3.11505 Item Value Threshold Converged? Maximum Force 0.000946 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.096634 0.010000 NO RMS Displacement 0.018332 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.591263 -0.398178 -0.311715 2 8 0 5.034217 -0.698031 -0.572272 3 8 0 7.240591 -0.944866 -1.682842 4 8 0 6.644620 1.201137 -0.498759 5 8 0 1.648571 0.732789 1.498397 6 8 0 2.682352 -2.064713 -0.598297 7 8 0 0.069698 -2.306835 0.088664 8 8 0 7.187274 -0.928980 0.933056 9 8 0 0.310767 4.015089 0.377856 10 8 0 -4.071465 4.201345 -0.870622 11 7 0 -2.077581 0.091568 0.606197 12 7 0 -1.888066 4.071438 -0.204411 13 7 0 -0.838764 2.043578 0.507772 14 7 0 -4.302439 1.421866 -0.451363 15 6 0 1.593695 -0.570922 0.949468 16 6 0 2.709545 -0.722838 -0.100198 17 6 0 0.209810 -0.918436 0.345578 18 6 0 4.078847 -0.415398 0.487838 19 6 0 -0.928544 -0.518071 1.300447 20 6 0 -4.492164 -4.220894 0.185437 21 6 0 -6.873558 -2.738345 -0.758193 22 6 0 -0.731516 3.399412 0.242217 23 6 0 -1.984404 1.430687 0.300478 24 6 0 -3.137435 3.534134 -0.469927 25 6 0 -3.192678 2.059860 -0.214192 26 6 0 -3.207118 -0.640177 0.259101 27 6 0 -4.329859 0.071255 -0.244733 28 6 0 -4.451188 -2.719367 0.050326 29 6 0 -5.598570 -2.008762 -0.413397 30 6 0 -3.282905 -2.038269 0.376237 31 6 0 -5.509341 -0.637489 -0.559172 32 1 0 7.386759 1.578120 0.002293 33 1 0 7.639786 -1.817728 -1.532953 34 1 0 1.017607 1.322872 1.030243 35 1 0 3.450708 -2.165221 -1.184600 36 1 0 0.873577 -2.582002 -0.393532 37 1 0 -1.777665 5.065470 -0.374324 38 1 0 1.788193 -1.279248 1.767387 39 1 0 2.517132 -0.012891 -0.920456 40 1 0 0.098364 -0.339272 -0.585720 41 1 0 4.298592 -1.064278 1.341275 42 1 0 4.142049 0.632878 0.785673 43 1 0 -0.575206 0.216030 2.023748 44 1 0 -1.275244 -1.399680 1.837003 45 1 0 -4.800781 -4.701021 -0.751151 46 1 0 -3.514786 -4.621873 0.466130 47 1 0 -5.216179 -4.530176 0.950699 48 1 0 -6.721508 -3.453970 -1.576307 49 1 0 -7.653372 -2.037704 -1.069130 50 1 0 -7.256194 -3.310708 0.096141 51 1 0 -2.405711 -2.605842 0.662272 52 1 0 -6.345838 -0.053997 -0.931669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2156731 0.0595662 0.0486784 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.3031997443 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94006611 A.U. after 11 cycles Convg = 0.6931D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000359549 RMS 0.000105298 Step number 25 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 1.35D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00141 0.00207 0.00292 0.00418 0.00531 Eigenvalues --- 0.00768 0.01012 0.01318 0.01382 0.01440 Eigenvalues --- 0.01568 0.01707 0.01800 0.01909 0.01923 Eigenvalues --- 0.01937 0.01951 0.01997 0.02080 0.02120 Eigenvalues --- 0.02347 0.02504 0.02510 0.02576 0.02632 Eigenvalues --- 0.02767 0.02810 0.02884 0.03304 0.04316 Eigenvalues --- 0.04466 0.04491 0.04535 0.04790 0.05066 Eigenvalues --- 0.05205 0.05389 0.05447 0.05523 0.05634 Eigenvalues --- 0.05710 0.06108 0.06867 0.07165 0.07200 Eigenvalues --- 0.07245 0.07252 0.07269 0.07383 0.07836 Eigenvalues --- 0.09776 0.11559 0.13348 0.13657 0.14082 Eigenvalues --- 0.14280 0.15483 0.15781 0.15944 0.15980 Eigenvalues --- 0.15992 0.15997 0.16000 0.16003 0.16005 Eigenvalues --- 0.16026 0.16030 0.16175 0.16326 0.16660 Eigenvalues --- 0.17353 0.17938 0.18342 0.18602 0.20370 Eigenvalues --- 0.21435 0.21782 0.22115 0.22255 0.22963 Eigenvalues --- 0.23432 0.23809 0.24084 0.24382 0.24618 Eigenvalues --- 0.24843 0.24969 0.25002 0.25020 0.25025 Eigenvalues --- 0.25098 0.25262 0.26147 0.26952 0.27154 Eigenvalues --- 0.27533 0.28894 0.29629 0.33463 0.33797 Eigenvalues --- 0.34189 0.34242 0.34288 0.34331 0.34390 Eigenvalues --- 0.34468 0.34514 0.34560 0.34593 0.34749 Eigenvalues --- 0.34945 0.35255 0.35349 0.37103 0.39664 Eigenvalues --- 0.40054 0.40626 0.41078 0.41608 0.42075 Eigenvalues --- 0.42461 0.43236 0.43426 0.43712 0.44209 Eigenvalues --- 0.44848 0.46059 0.47871 0.49545 0.50892 Eigenvalues --- 0.51416 0.52106 0.52834 0.53943 0.57157 Eigenvalues --- 0.58593 0.61193 0.61644 0.63954 0.65182 Eigenvalues --- 0.66356 0.67314 0.72867 0.77187 0.82140 Eigenvalues --- 0.94660 0.95865 0.96510 0.99929 1.02783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.62825 -0.48729 -0.25780 -0.27309 0.55634 DIIS coeff's: -0.16826 -0.02257 -0.01184 0.06784 -0.03976 DIIS coeff's: 0.07308 -0.08434 0.07677 -0.07774 0.05109 DIIS coeff's: -0.02423 -0.00644 Cosine: 0.800 > 0.500 Length: 1.352 GDIIS step was calculated using 17 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.02263402 RMS(Int)= 0.00026383 Iteration 2 RMS(Cart)= 0.00036544 RMS(Int)= 0.00000949 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000949 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03664 0.00001 -0.00069 0.00030 -0.00039 3.03625 R2 3.04738 0.00017 -0.00056 0.00051 -0.00005 3.04733 R3 3.04453 0.00024 -0.00074 0.00067 -0.00007 3.04447 R4 2.79426 0.00006 -0.00005 0.00010 0.00005 2.79432 R5 2.74918 0.00014 -0.00008 0.00057 0.00049 2.74967 R6 1.83577 0.00006 0.00001 0.00018 0.00019 1.83596 R7 1.83599 0.00006 0.00004 0.00017 0.00021 1.83620 R8 2.67515 -0.00006 -0.00015 0.00011 -0.00004 2.67511 R9 1.85682 -0.00031 -0.00023 -0.00007 -0.00030 1.85653 R10 2.70533 0.00002 0.00072 -0.00013 0.00058 2.70591 R11 1.83627 -0.00003 0.00004 -0.00005 -0.00000 1.83626 R12 2.68134 0.00008 -0.00059 0.00043 -0.00016 2.68118 R13 1.84619 0.00006 -0.00008 0.00035 0.00026 1.84645 R14 2.30191 0.00001 -0.00027 0.00004 -0.00024 2.30167 R15 2.29751 0.00001 -0.00008 -0.00005 -0.00013 2.29738 R16 2.78626 0.00012 -0.00036 0.00025 -0.00010 2.78616 R17 2.60164 0.00011 -0.00006 0.00039 0.00032 2.60196 R18 2.62650 0.00014 -0.00037 -0.00003 -0.00041 2.62609 R19 2.66492 0.00015 0.00004 0.00034 0.00038 2.66530 R20 2.61856 -0.00003 -0.00008 0.00008 0.00001 2.61857 R21 1.91708 0.00001 -0.00004 0.00009 0.00005 1.91713 R22 2.61869 0.00004 0.00044 0.00004 0.00049 2.61918 R23 2.48633 -0.00017 -0.00014 0.00001 -0.00013 2.48620 R24 2.46017 -0.00003 -0.00007 0.00002 -0.00004 2.46013 R25 2.58250 0.00004 0.00021 0.00007 0.00029 2.58279 R26 2.90919 -0.00019 0.00007 0.00001 0.00008 2.90927 R27 2.92791 -0.00015 0.00004 0.00062 0.00066 2.92857 R28 2.07745 -0.00007 -0.00039 -0.00012 -0.00051 2.07693 R29 2.87543 0.00002 -0.00058 -0.00014 -0.00073 2.87470 R30 2.08202 0.00001 -0.00014 -0.00001 -0.00015 2.08187 R31 2.90792 -0.00005 -0.00059 -0.00017 -0.00076 2.90715 R32 2.08313 0.00001 0.00017 -0.00019 -0.00002 2.08311 R33 2.06810 0.00000 -0.00003 0.00002 -0.00001 2.06809 R34 2.06282 0.00003 0.00023 -0.00008 0.00014 2.06296 R35 2.05877 0.00010 -0.00020 0.00035 0.00015 2.05892 R36 2.05740 -0.00003 0.00027 -0.00040 -0.00013 2.05727 R37 2.84999 -0.00002 -0.00009 0.00012 0.00003 2.85002 R38 2.07265 -0.00006 0.00040 -0.00020 0.00020 2.07284 R39 2.06564 0.00001 -0.00019 0.00004 -0.00014 2.06549 R40 2.07481 0.00002 -0.00029 0.00002 -0.00027 2.07454 R41 2.85140 0.00012 0.00049 0.00024 0.00073 2.85213 R42 2.07401 0.00001 -0.00022 -0.00011 -0.00033 2.07368 R43 2.06637 -0.00003 0.00001 0.00001 0.00002 2.06639 R44 2.07345 -0.00003 -0.00035 0.00006 -0.00029 2.07316 R45 2.75192 -0.00005 -0.00022 -0.00008 -0.00030 2.75161 R46 2.82950 0.00015 -0.00004 0.00053 0.00049 2.82999 R47 2.68616 0.00009 0.00008 0.00001 0.00009 2.68625 R48 2.65513 0.00014 -0.00038 0.00043 0.00005 2.65518 R49 2.66737 -0.00008 -0.00043 -0.00007 -0.00050 2.66687 R50 2.69674 -0.00010 0.00020 -0.00029 -0.00009 2.69665 R51 2.62869 0.00004 0.00055 -0.00016 0.00039 2.62908 R52 2.61138 0.00006 0.00036 0.00010 0.00046 2.61184 R53 2.04704 0.00001 -0.00027 0.00017 -0.00011 2.04693 R54 2.05185 0.00001 -0.00005 0.00010 0.00005 2.05190 A1 1.76098 -0.00006 0.00028 -0.00063 -0.00035 1.76063 A2 1.77063 -0.00007 0.00036 -0.00058 -0.00023 1.77040 A3 2.04888 0.00010 -0.00012 0.00077 0.00065 2.04953 A4 1.79721 0.00013 0.00045 0.00084 0.00129 1.79850 A5 2.01725 -0.00008 -0.00047 -0.00044 -0.00091 2.01634 A6 2.02721 -0.00002 -0.00031 -0.00001 -0.00032 2.02690 A7 2.07363 -0.00001 0.00021 -0.00015 0.00006 2.07369 A8 1.91652 -0.00004 -0.00009 -0.00060 -0.00070 1.91583 A9 1.92901 0.00003 0.00007 -0.00005 0.00002 1.92903 A10 1.92135 -0.00017 -0.00049 -0.00207 -0.00256 1.91879 A11 1.86697 -0.00003 -0.00099 0.00096 -0.00003 1.86694 A12 1.85846 -0.00026 -0.00335 0.00043 -0.00292 1.85555 A13 2.04204 -0.00018 -0.00053 -0.00020 -0.00072 2.04133 A14 2.13322 0.00022 0.00029 0.00024 0.00054 2.13375 A15 2.10789 -0.00004 0.00027 -0.00003 0.00020 2.10809 A16 2.23363 -0.00005 -0.00013 0.00005 -0.00008 2.23355 A17 2.01610 0.00003 -0.00002 -0.00009 -0.00011 2.01599 A18 2.03305 0.00002 0.00015 0.00003 0.00018 2.03323 A19 2.08629 -0.00008 -0.00009 -0.00009 -0.00018 2.08611 A20 2.06449 -0.00001 0.00012 -0.00015 -0.00005 2.06444 A21 1.90411 0.00007 -0.00241 0.00041 -0.00199 1.90212 A22 1.97395 0.00029 0.00176 0.00092 0.00269 1.97663 A23 1.87342 -0.00013 0.00084 -0.00110 -0.00025 1.87317 A24 1.93855 -0.00036 -0.00147 0.00051 -0.00096 1.93759 A25 1.89175 0.00014 0.00289 -0.00013 0.00277 1.89452 A26 1.87916 -0.00001 -0.00142 -0.00072 -0.00215 1.87701 A27 1.89226 -0.00019 0.00274 -0.00095 0.00179 1.89406 A28 1.91871 0.00026 0.00049 -0.00038 0.00009 1.91881 A29 1.91946 -0.00007 -0.00077 0.00010 -0.00065 1.91881 A30 1.94855 -0.00005 -0.00045 0.00027 -0.00021 1.94835 A31 1.89384 0.00005 -0.00265 0.00065 -0.00200 1.89184 A32 1.89092 0.00000 0.00059 0.00034 0.00091 1.89183 A33 1.95869 -0.00036 -0.00322 0.00052 -0.00274 1.95595 A34 1.86909 0.00033 -0.00166 0.00066 -0.00098 1.86811 A35 1.92959 0.00006 0.00318 -0.00115 0.00203 1.93162 A36 1.93964 -0.00008 0.00046 -0.00012 0.00031 1.93995 A37 1.87732 0.00017 0.00041 0.00053 0.00092 1.87823 A38 1.88889 -0.00013 0.00110 -0.00051 0.00059 1.88948 A39 1.84430 0.00007 0.00049 0.00023 0.00071 1.84501 A40 1.89780 -0.00001 -0.00027 -0.00016 -0.00042 1.89738 A41 1.92556 -0.00007 -0.00024 0.00001 -0.00024 1.92532 A42 1.94149 -0.00004 -0.00019 -0.00034 -0.00053 1.94096 A43 1.93005 0.00006 -0.00013 0.00014 0.00001 1.93006 A44 1.92302 0.00000 0.00033 0.00013 0.00046 1.92348 A45 1.97350 0.00019 0.00060 0.00005 0.00065 1.97414 A46 1.86163 -0.00000 -0.00033 0.00026 -0.00007 1.86156 A47 1.89516 -0.00015 0.00075 -0.00063 0.00012 1.89527 A48 1.92555 -0.00026 -0.00077 0.00004 -0.00073 1.92482 A49 1.90785 0.00018 -0.00011 0.00040 0.00029 1.90813 A50 1.89834 0.00003 -0.00011 -0.00016 -0.00028 1.89806 A51 1.94655 -0.00011 -0.00101 -0.00044 -0.00145 1.94510 A52 1.94328 0.00002 0.00033 -0.00006 0.00028 1.94356 A53 1.93994 0.00004 0.00058 0.00043 0.00100 1.94094 A54 1.88630 0.00002 -0.00053 0.00008 -0.00044 1.88585 A55 1.86118 0.00002 -0.00034 0.00005 -0.00029 1.86089 A56 1.88316 0.00001 0.00096 -0.00004 0.00091 1.88407 A57 1.94824 0.00018 -0.00013 0.00190 0.00178 1.95002 A58 1.93667 -0.00013 -0.00069 -0.00097 -0.00166 1.93501 A59 1.94870 0.00006 0.00163 -0.00038 0.00125 1.94995 A60 1.88034 -0.00003 -0.00044 -0.00011 -0.00054 1.87981 A61 1.86355 -0.00004 0.00044 0.00016 0.00060 1.86415 A62 1.88279 -0.00006 -0.00090 -0.00061 -0.00151 1.88128 A63 2.08995 -0.00004 0.00008 -0.00002 0.00003 2.08998 A64 2.14053 -0.00001 -0.00007 -0.00001 -0.00012 2.14041 A65 2.05271 0.00006 0.00009 0.00003 0.00008 2.05279 A66 2.06808 -0.00012 -0.00018 0.00001 -0.00015 2.06793 A67 2.02926 -0.00000 0.00021 -0.00025 -0.00007 2.02919 A68 2.18571 0.00012 -0.00001 0.00024 0.00022 2.18593 A69 2.14484 0.00004 0.00003 0.00016 0.00019 2.14503 A70 2.17523 -0.00001 -0.00006 -0.00004 -0.00010 2.17513 A71 1.96311 -0.00004 0.00003 -0.00012 -0.00009 1.96302 A72 2.16510 0.00007 -0.00011 0.00030 0.00017 2.16528 A73 2.07471 -0.00005 -0.00007 -0.00023 -0.00028 2.07443 A74 2.04334 -0.00001 0.00019 -0.00007 0.00011 2.04345 A75 2.05660 -0.00003 0.00007 0.00003 0.00007 2.05667 A76 2.14945 0.00017 0.00047 0.00038 0.00088 2.15032 A77 2.07712 -0.00014 -0.00053 -0.00042 -0.00095 2.07617 A78 2.13221 0.00001 -0.00007 -0.00000 -0.00009 2.13212 A79 2.07068 -0.00004 -0.00033 0.00013 -0.00018 2.07050 A80 2.08021 0.00004 0.00042 -0.00012 0.00029 2.08050 A81 2.09790 0.00008 0.00068 0.00040 0.00109 2.09899 A82 2.08209 -0.00009 -0.00069 -0.00026 -0.00095 2.08115 A83 2.10318 0.00001 -0.00001 -0.00014 -0.00015 2.10303 A84 2.10932 0.00028 0.00265 0.00091 0.00356 2.11288 A85 2.10629 -0.00024 -0.00210 -0.00077 -0.00286 2.10343 A86 2.06746 -0.00005 -0.00055 -0.00015 -0.00071 2.06675 A87 2.10945 0.00006 0.00045 0.00038 0.00081 2.11026 A88 2.09405 -0.00003 0.00040 -0.00013 0.00026 2.09431 A89 2.07765 -0.00003 -0.00072 -0.00032 -0.00106 2.07659 A90 2.12789 0.00007 0.00032 0.00031 0.00062 2.12851 A91 2.03796 -0.00005 -0.00063 -0.00018 -0.00081 2.03715 A92 2.11730 -0.00002 0.00032 -0.00014 0.00018 2.11749 D1 3.07962 0.00012 0.00088 0.00371 0.00459 3.08422 D2 -1.35705 0.00023 0.00152 0.00428 0.00581 -1.35124 D3 0.87160 0.00022 0.00134 0.00430 0.00564 0.87723 D4 -1.77955 -0.00031 -0.00116 -0.00874 -0.00989 -1.78945 D5 2.67831 -0.00025 -0.00172 -0.00816 -0.00989 2.66842 D6 0.44931 -0.00028 -0.00138 -0.00851 -0.00989 0.43942 D7 2.69177 0.00013 0.00002 0.00215 0.00217 2.69395 D8 -1.77353 0.00008 0.00053 0.00154 0.00208 -1.77145 D9 0.44918 0.00007 0.00009 0.00163 0.00172 0.45090 D10 3.08236 0.00004 -0.00015 0.00080 0.00065 3.08300 D11 -1.11512 0.00002 -0.00024 0.00044 0.00020 -1.11493 D12 0.99566 -0.00003 -0.00015 0.00050 0.00035 0.99601 D13 1.66953 -0.00009 -0.00262 -0.01134 -0.01395 1.65558 D14 -0.49720 0.00012 -0.00016 -0.01295 -0.01311 -0.51031 D15 -2.56730 0.00005 0.00002 -0.01188 -0.01187 -2.57917 D16 -3.03719 -0.00003 -0.00016 -0.00024 -0.00041 -3.03760 D17 -0.90271 -0.00006 0.00130 -0.00076 0.00055 -0.90217 D18 1.17788 0.00006 0.00184 -0.00052 0.00133 1.17921 D19 -0.84870 -0.00013 -0.02950 -0.00516 -0.03465 -0.88335 D20 -2.98175 -0.00003 -0.02687 -0.00578 -0.03269 -3.01444 D21 1.24727 -0.00011 -0.02901 -0.00494 -0.03393 1.21334 D22 -1.43286 0.00027 0.00159 -0.00018 0.00141 -1.43145 D23 0.68669 0.00006 0.00076 0.00009 0.00084 0.68753 D24 2.72979 0.00002 0.00082 -0.00028 0.00053 2.73033 D25 1.70000 0.00029 0.00348 0.00135 0.00484 1.70483 D26 -2.46364 0.00009 0.00265 0.00162 0.00427 -2.45937 D27 -0.42054 0.00005 0.00271 0.00125 0.00397 -0.41657 D28 0.12747 0.00009 0.00001 0.00160 0.00161 0.12908 D29 -2.99770 0.00006 -0.00031 0.00198 0.00167 -2.99603 D30 -3.00551 0.00006 -0.00185 0.00009 -0.00177 -3.00728 D31 0.15250 0.00003 -0.00217 0.00047 -0.00171 0.15079 D32 2.99814 -0.00006 0.00061 -0.00264 -0.00203 2.99612 D33 -0.15016 -0.00004 0.00220 -0.00424 -0.00202 -0.15219 D34 -0.15251 -0.00003 0.00259 -0.00105 0.00153 -0.15098 D35 2.98236 -0.00001 0.00418 -0.00265 0.00154 2.98390 D36 3.09035 -0.00005 -0.00016 -0.00098 -0.00115 3.08920 D37 -0.04901 0.00000 0.00018 0.00083 0.00101 -0.04800 D38 -0.01931 -0.00003 0.00006 -0.00087 -0.00080 -0.02012 D39 3.12452 0.00002 0.00041 0.00095 0.00136 3.12587 D40 -3.12429 0.00001 0.00009 -0.00020 -0.00011 -3.12440 D41 0.01259 0.00001 0.00037 -0.00004 0.00033 0.01292 D42 -0.01489 -0.00001 -0.00014 -0.00032 -0.00046 -0.01535 D43 3.12199 -0.00001 0.00014 -0.00016 -0.00002 3.12197 D44 -3.10483 0.00003 -0.00025 0.00079 0.00054 -3.10429 D45 0.03446 -0.00003 -0.00061 -0.00108 -0.00169 0.03277 D46 -3.11087 0.00002 0.00011 0.00104 0.00115 -3.10972 D47 0.01270 0.00004 0.00046 0.00061 0.00108 0.01378 D48 -0.03583 -0.00001 0.00079 -0.00037 0.00042 -0.03541 D49 3.11425 -0.00002 0.00082 0.00012 0.00093 3.11518 D50 0.03764 0.00001 -0.00038 -0.00025 -0.00062 0.03702 D51 -3.09024 -0.00003 -0.00178 -0.00085 -0.00262 -3.09286 D52 3.09313 0.00011 0.01690 0.00554 0.02246 3.11558 D53 0.97694 -0.00006 0.01479 0.00649 0.02128 0.99822 D54 -1.10578 -0.00006 0.01607 0.00549 0.02156 -1.08422 D55 -1.00261 0.00028 0.01642 0.00737 0.02380 -0.97881 D56 -3.11880 0.00012 0.01431 0.00831 0.02262 -3.09618 D57 1.08167 0.00011 0.01559 0.00731 0.02290 1.10456 D58 1.05841 0.00014 0.01561 0.00670 0.02231 1.08073 D59 -1.05777 -0.00002 0.01349 0.00764 0.02113 -1.03664 D60 -3.14050 -0.00003 0.01478 0.00665 0.02142 -3.11908 D61 -2.90014 0.00004 0.00893 0.00598 0.01492 -2.88522 D62 -0.80770 0.00016 0.00493 0.00710 0.01202 -0.79568 D63 1.25697 0.00007 0.00673 0.00674 0.01348 1.27044 D64 1.23527 0.00000 0.01189 0.00438 0.01628 1.25155 D65 -2.95548 0.00013 0.00789 0.00550 0.01338 -2.94210 D66 -0.89081 0.00003 0.00969 0.00514 0.01484 -0.87598 D67 -0.83336 0.00005 0.01008 0.00469 0.01478 -0.81859 D68 1.25907 0.00017 0.00609 0.00581 0.01188 1.27096 D69 -2.95945 0.00008 0.00789 0.00545 0.01334 -2.94611 D70 0.96520 0.00008 -0.00117 0.00623 0.00506 0.97026 D71 -1.09144 0.00007 -0.00104 0.00646 0.00542 -1.08602 D72 3.04893 0.00006 -0.00125 0.00644 0.00520 3.05412 D73 3.06596 -0.00003 0.00230 0.00495 0.00724 3.07320 D74 1.00932 -0.00003 0.00243 0.00518 0.00761 1.01693 D75 -1.13350 -0.00004 0.00222 0.00516 0.00738 -1.12612 D76 -1.13277 0.00001 -0.00089 0.00613 0.00524 -1.12754 D77 3.09377 0.00001 -0.00076 0.00636 0.00560 3.09937 D78 0.95095 -0.00001 -0.00096 0.00634 0.00538 0.95633 D79 -1.71595 -0.00014 -0.00706 0.00227 -0.00478 -1.72073 D80 2.48415 -0.00009 -0.00649 0.00187 -0.00461 2.47953 D81 0.39742 -0.00008 -0.00579 0.00179 -0.00400 0.39342 D82 2.42232 0.00013 -0.00220 0.00126 -0.00094 2.42138 D83 0.33923 0.00018 -0.00163 0.00086 -0.00077 0.33846 D84 -1.74750 0.00019 -0.00093 0.00078 -0.00016 -1.74766 D85 0.36466 0.00004 -0.00360 0.00100 -0.00260 0.36205 D86 -1.71843 0.00010 -0.00303 0.00060 -0.00243 -1.72087 D87 2.47802 0.00010 -0.00233 0.00052 -0.00182 2.47621 D88 0.94589 0.00009 0.01295 0.00734 0.02030 0.96619 D89 -2.19048 0.00011 0.01489 0.00755 0.02244 -2.16804 D90 3.05450 0.00006 0.01183 0.00710 0.01893 3.07343 D91 -0.08186 0.00008 0.01377 0.00730 0.02107 -0.06080 D92 -1.12859 0.00012 0.01366 0.00729 0.02096 -1.10763 D93 2.01823 0.00014 0.01560 0.00750 0.02310 2.04133 D94 -1.07042 -0.00002 -0.01849 0.00814 -0.01036 -1.08078 D95 2.05392 -0.00003 -0.01859 0.00759 -0.01100 2.04292 D96 3.11512 -0.00002 -0.01741 0.00766 -0.00975 3.10537 D97 -0.04372 -0.00003 -0.01751 0.00712 -0.01039 -0.05411 D98 1.01406 0.00010 -0.01690 0.00936 -0.00753 1.00653 D99 -2.14478 0.00008 -0.01700 0.00882 -0.00818 -2.15296 D100 -0.05806 -0.00001 0.00048 0.00027 0.00075 -0.05731 D101 3.07518 -0.00001 0.00045 -0.00021 0.00025 3.07543 D102 3.10120 -0.00003 0.00014 0.00068 0.00082 3.10202 D103 -0.04874 -0.00003 0.00012 0.00020 0.00032 -0.04842 D104 0.02087 0.00001 -0.00023 -0.00076 -0.00099 0.01988 D105 -3.11283 0.00000 -0.00021 -0.00031 -0.00051 -3.11334 D106 -3.11592 0.00000 -0.00052 -0.00093 -0.00144 -3.11736 D107 0.03357 0.00000 -0.00049 -0.00047 -0.00097 0.03261 D108 0.05464 0.00001 -0.00129 0.00095 -0.00033 0.05432 D109 -3.10073 0.00005 0.00011 0.00156 0.00168 -3.09906 D110 -3.08052 -0.00001 -0.00283 0.00248 -0.00034 -3.08086 D111 0.04729 0.00003 -0.00143 0.00309 0.00166 0.04895 D112 3.10960 -0.00003 -0.00085 0.00000 -0.00087 3.10874 D113 -0.10124 -0.00004 0.00050 -0.00123 -0.00073 -0.10197 D114 -0.03878 -0.00001 0.00076 -0.00161 -0.00086 -0.03964 D115 3.03356 -0.00002 0.00211 -0.00284 -0.00072 3.03284 D116 3.10851 0.00002 0.00261 -0.00147 0.00114 3.10965 D117 -0.02366 0.00001 0.00114 0.00010 0.00125 -0.02242 D118 -0.01978 -0.00002 0.00125 -0.00206 -0.00080 -0.02058 D119 3.13122 -0.00002 -0.00021 -0.00049 -0.00069 3.13054 D120 0.01425 0.00005 0.00153 0.00173 0.00326 0.01751 D121 -3.11047 0.00007 0.00167 0.00227 0.00391 -3.10656 D122 -3.13264 0.00003 -0.00045 0.00152 0.00110 -3.13154 D123 0.02583 0.00005 -0.00032 0.00206 0.00175 0.02758 D124 3.13846 -0.00005 -0.00179 -0.00119 -0.00300 3.13546 D125 0.06548 -0.00003 -0.00320 0.00003 -0.00318 0.06230 D126 0.00211 -0.00003 0.00012 -0.00098 -0.00086 0.00125 D127 -3.07087 -0.00001 -0.00130 0.00023 -0.00104 -3.07191 D128 -3.14145 -0.00001 -0.00037 0.00000 -0.00034 3.14139 D129 -0.00970 -0.00001 0.00116 -0.00164 -0.00046 -0.01016 D130 -0.01670 -0.00002 -0.00040 -0.00052 -0.00092 -0.01762 D131 3.11505 -0.00002 0.00113 -0.00216 -0.00104 3.11401 Item Value Threshold Converged? Maximum Force 0.000360 0.002500 YES RMS Force 0.000105 0.001667 YES Maximum Displacement 0.118663 0.010000 NO RMS Displacement 0.022621 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.592403 -0.405960 -0.309624 2 8 0 5.033028 -0.684003 -0.579014 3 8 0 7.235025 -0.901621 -1.703094 4 8 0 6.656171 1.199308 -0.430341 5 8 0 1.647658 0.722196 1.514855 6 8 0 2.667914 -2.033881 -0.643523 7 8 0 0.073576 -2.311336 0.091020 8 8 0 7.187836 -0.991485 0.910679 9 8 0 0.319276 4.007763 0.376977 10 8 0 -4.063203 4.203507 -0.869734 11 7 0 -2.076422 0.088528 0.602546 12 7 0 -1.879864 4.069238 -0.203971 13 7 0 -0.833735 2.038106 0.505072 14 7 0 -4.299609 1.424586 -0.451253 15 6 0 1.594518 -0.574844 0.950227 16 6 0 2.708372 -0.708063 -0.104148 17 6 0 0.211124 -0.922072 0.344155 18 6 0 4.080548 -0.432066 0.491739 19 6 0 -0.928518 -0.522627 1.297220 20 6 0 -4.501928 -4.217937 0.184168 21 6 0 -6.887606 -2.723571 -0.749453 22 6 0 -0.724370 3.394511 0.241958 23 6 0 -1.980770 1.427909 0.297979 24 6 0 -3.130223 3.534437 -0.469899 25 6 0 -3.188094 2.059844 -0.215080 26 6 0 -3.208268 -0.640252 0.257610 27 6 0 -4.330094 0.073898 -0.244546 28 6 0 -4.459792 -2.716168 0.051958 29 6 0 -5.606591 -2.002248 -0.407947 30 6 0 -3.288653 -2.038105 0.374825 31 6 0 -5.512536 -0.631176 -0.554904 32 1 0 7.403027 1.550148 0.082760 33 1 0 7.635858 -1.778909 -1.586461 34 1 0 1.022310 1.317515 1.046126 35 1 0 3.435192 -2.123772 -1.232949 36 1 0 0.864977 -2.577548 -0.416460 37 1 0 -1.767430 5.063193 -0.373175 38 1 0 1.791308 -1.292286 1.759237 39 1 0 2.521478 0.028071 -0.902194 40 1 0 0.100611 -0.343862 -0.587834 41 1 0 4.296312 -1.112890 1.320958 42 1 0 4.152169 0.604532 0.826527 43 1 0 -0.575494 0.210493 2.021787 44 1 0 -1.276232 -1.404445 1.832635 45 1 0 -4.793132 -4.695598 -0.759354 46 1 0 -3.529313 -4.618879 0.480712 47 1 0 -5.239642 -4.529967 0.934886 48 1 0 -6.746983 -3.432284 -1.575357 49 1 0 -7.665719 -2.015530 -1.047671 50 1 0 -7.268186 -3.300646 0.102430 51 1 0 -2.412972 -2.608958 0.658747 52 1 0 -6.347731 -0.044578 -0.925524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161008 0.0595259 0.0486818 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.3097508591 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94011021 A.U. after 10 cycles Convg = 0.9690D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000568911 RMS 0.000097878 Step number 26 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.39D+00 RLast= 1.20D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00142 0.00183 0.00267 0.00299 0.00518 Eigenvalues --- 0.00717 0.01140 0.01318 0.01418 0.01444 Eigenvalues --- 0.01558 0.01636 0.01808 0.01911 0.01925 Eigenvalues --- 0.01940 0.01953 0.01998 0.02100 0.02124 Eigenvalues --- 0.02357 0.02503 0.02510 0.02581 0.02641 Eigenvalues --- 0.02768 0.02810 0.02883 0.03369 0.03823 Eigenvalues --- 0.04389 0.04471 0.04581 0.04772 0.04960 Eigenvalues --- 0.05208 0.05391 0.05444 0.05529 0.05670 Eigenvalues --- 0.05807 0.06195 0.06900 0.07169 0.07220 Eigenvalues --- 0.07252 0.07261 0.07297 0.07416 0.07859 Eigenvalues --- 0.09805 0.11556 0.13317 0.13662 0.14081 Eigenvalues --- 0.14282 0.15533 0.15813 0.15947 0.15984 Eigenvalues --- 0.15992 0.16000 0.16002 0.16004 0.16021 Eigenvalues --- 0.16031 0.16086 0.16184 0.16503 0.16734 Eigenvalues --- 0.17400 0.17951 0.18409 0.18493 0.20327 Eigenvalues --- 0.21377 0.21788 0.22034 0.22218 0.23055 Eigenvalues --- 0.23462 0.23856 0.24154 0.24341 0.24662 Eigenvalues --- 0.24916 0.24987 0.25015 0.25017 0.25100 Eigenvalues --- 0.25166 0.25376 0.26117 0.26990 0.27572 Eigenvalues --- 0.28395 0.28863 0.29435 0.33463 0.33860 Eigenvalues --- 0.34191 0.34249 0.34292 0.34335 0.34378 Eigenvalues --- 0.34499 0.34538 0.34570 0.34641 0.34749 Eigenvalues --- 0.34942 0.35260 0.35351 0.37109 0.39643 Eigenvalues --- 0.40089 0.40887 0.41218 0.41557 0.41958 Eigenvalues --- 0.42487 0.43245 0.43426 0.43717 0.44212 Eigenvalues --- 0.44913 0.46164 0.48130 0.49494 0.50842 Eigenvalues --- 0.51434 0.52348 0.52754 0.53947 0.57125 Eigenvalues --- 0.58537 0.61251 0.61523 0.63729 0.65077 Eigenvalues --- 0.66290 0.67320 0.73006 0.77187 0.82452 Eigenvalues --- 0.94668 0.95841 0.96663 0.99930 1.02858 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.59890 -0.33612 0.00886 -0.31877 -0.07798 DIIS coeff's: 0.14058 -0.05778 0.00446 -0.06241 0.14362 DIIS coeff's: -0.07594 0.05520 -0.03744 0.02936 -0.00440 DIIS coeff's: -0.00465 -0.00967 0.00419 Cosine: 0.693 > 0.500 Length: 0.960 GDIIS step was calculated using 18 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.01990717 RMS(Int)= 0.00024135 Iteration 2 RMS(Cart)= 0.00029335 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03625 0.00006 -0.00027 -0.00010 -0.00037 3.03588 R2 3.04733 0.00020 0.00011 0.00012 0.00023 3.04756 R3 3.04447 0.00030 0.00010 0.00028 0.00038 3.04485 R4 2.79432 0.00012 -0.00005 0.00016 0.00011 2.79443 R5 2.74967 0.00002 0.00035 -0.00002 0.00033 2.75000 R6 1.83596 -0.00004 0.00017 -0.00014 0.00003 1.83599 R7 1.83620 -0.00005 0.00021 -0.00017 0.00004 1.83625 R8 2.67511 0.00011 -0.00001 0.00037 0.00035 2.67546 R9 1.85653 -0.00021 -0.00026 -0.00024 -0.00050 1.85603 R10 2.70591 -0.00014 0.00103 -0.00048 0.00055 2.70646 R11 1.83626 -0.00006 0.00004 -0.00014 -0.00010 1.83617 R12 2.68118 0.00021 -0.00088 0.00079 -0.00009 2.68109 R13 1.84645 -0.00018 0.00047 -0.00047 -0.00001 1.84644 R14 2.30167 0.00017 -0.00030 0.00025 -0.00005 2.30162 R15 2.29738 0.00008 -0.00012 0.00009 -0.00003 2.29735 R16 2.78616 0.00006 -0.00028 0.00017 -0.00011 2.78605 R17 2.60196 -0.00000 0.00030 -0.00006 0.00024 2.60220 R18 2.62609 0.00008 -0.00047 -0.00003 -0.00050 2.62559 R19 2.66530 0.00004 0.00035 -0.00004 0.00031 2.66561 R20 2.61857 -0.00001 -0.00005 -0.00004 -0.00009 2.61848 R21 1.91713 -0.00001 0.00005 -0.00010 -0.00004 1.91709 R22 2.61918 -0.00015 0.00049 -0.00040 0.00010 2.61928 R23 2.48620 -0.00013 -0.00008 -0.00017 -0.00026 2.48595 R24 2.46013 0.00003 -0.00007 0.00007 0.00000 2.46013 R25 2.58279 -0.00002 0.00025 -0.00008 0.00017 2.58296 R26 2.90927 -0.00012 0.00033 -0.00034 -0.00001 2.90926 R27 2.92857 -0.00011 -0.00016 0.00056 0.00040 2.92897 R28 2.07693 0.00001 -0.00035 0.00010 -0.00025 2.07669 R29 2.87470 0.00007 -0.00063 -0.00002 -0.00065 2.87405 R30 2.08187 0.00001 -0.00012 -0.00004 -0.00016 2.08171 R31 2.90715 0.00011 -0.00061 0.00029 -0.00032 2.90684 R32 2.08311 -0.00010 0.00020 -0.00040 -0.00020 2.08291 R33 2.06809 0.00001 -0.00005 0.00008 0.00003 2.06812 R34 2.06296 0.00003 0.00010 0.00007 0.00018 2.06314 R35 2.05892 0.00004 -0.00005 0.00019 0.00014 2.05906 R36 2.05727 0.00003 0.00016 -0.00008 0.00007 2.05734 R37 2.85002 -0.00004 -0.00010 0.00001 -0.00009 2.84993 R38 2.07284 0.00000 0.00053 -0.00026 0.00027 2.07312 R39 2.06549 0.00003 -0.00015 0.00021 0.00006 2.06555 R40 2.07454 0.00003 -0.00052 -0.00003 -0.00055 2.07399 R41 2.85213 -0.00013 0.00021 -0.00033 -0.00012 2.85201 R42 2.07368 0.00016 -0.00045 0.00028 -0.00016 2.07352 R43 2.06639 -0.00002 -0.00008 0.00013 0.00005 2.06645 R44 2.07316 0.00005 0.00019 0.00017 0.00036 2.07352 R45 2.75161 0.00002 -0.00017 -0.00005 -0.00022 2.75139 R46 2.82999 0.00004 0.00036 0.00003 0.00038 2.83037 R47 2.68625 0.00009 0.00001 0.00025 0.00025 2.68650 R48 2.65518 0.00006 -0.00027 0.00015 -0.00012 2.65506 R49 2.66687 0.00008 -0.00039 0.00014 -0.00026 2.66661 R50 2.69665 -0.00034 -0.00010 -0.00049 -0.00059 2.69606 R51 2.62908 -0.00009 0.00051 -0.00041 0.00010 2.62918 R52 2.61184 -0.00001 0.00041 0.00004 0.00045 2.61229 R53 2.04693 0.00008 -0.00019 0.00031 0.00012 2.04706 R54 2.05190 -0.00001 -0.00001 -0.00006 -0.00007 2.05183 A1 1.76063 -0.00004 -0.00025 -0.00031 -0.00056 1.76007 A2 1.77040 -0.00009 -0.00026 -0.00063 -0.00088 1.76952 A3 2.04953 0.00009 0.00066 0.00066 0.00132 2.05085 A4 1.79850 0.00010 0.00120 0.00093 0.00213 1.80063 A5 2.01634 -0.00006 -0.00086 -0.00054 -0.00140 2.01494 A6 2.02690 -0.00000 -0.00036 -0.00010 -0.00046 2.02643 A7 2.07369 -0.00002 0.00023 -0.00014 0.00008 2.07378 A8 1.91583 -0.00004 -0.00046 -0.00058 -0.00104 1.91479 A9 1.92903 0.00004 0.00013 0.00023 0.00037 1.92940 A10 1.91879 -0.00004 -0.00085 -0.00083 -0.00169 1.91711 A11 1.86694 -0.00005 -0.00061 0.00059 -0.00002 1.86693 A12 1.85555 -0.00005 -0.00205 0.00012 -0.00194 1.85361 A13 2.04133 -0.00008 -0.00062 0.00012 -0.00049 2.04083 A14 2.13375 0.00012 0.00033 0.00005 0.00039 2.13414 A15 2.10809 -0.00004 0.00031 -0.00018 0.00011 2.10820 A16 2.23355 -0.00001 -0.00004 -0.00005 -0.00009 2.23346 A17 2.01599 0.00002 -0.00015 0.00011 -0.00003 2.01596 A18 2.03323 -0.00001 0.00019 -0.00006 0.00012 2.03335 A19 2.08611 -0.00006 -0.00008 -0.00024 -0.00033 2.08578 A20 2.06444 -0.00003 0.00007 -0.00014 -0.00007 2.06437 A21 1.90212 0.00017 -0.00135 0.00059 -0.00075 1.90136 A22 1.97663 0.00010 0.00046 0.00088 0.00134 1.97797 A23 1.87317 -0.00011 0.00041 -0.00112 -0.00071 1.87246 A24 1.93759 -0.00025 -0.00055 -0.00003 -0.00058 1.93701 A25 1.89452 0.00004 0.00168 -0.00016 0.00153 1.89604 A26 1.87701 0.00006 -0.00052 -0.00026 -0.00079 1.87622 A27 1.89406 -0.00013 0.00125 -0.00006 0.00119 1.89525 A28 1.91881 0.00021 -0.00014 0.00071 0.00057 1.91937 A29 1.91881 -0.00005 -0.00060 -0.00037 -0.00096 1.91784 A30 1.94835 -0.00007 0.00036 -0.00044 -0.00009 1.94826 A31 1.89184 0.00008 -0.00141 0.00037 -0.00104 1.89080 A32 1.89183 -0.00004 0.00050 -0.00023 0.00027 1.89210 A33 1.95595 -0.00024 -0.00104 -0.00067 -0.00172 1.95423 A34 1.86811 0.00029 -0.00008 0.00016 0.00008 1.86819 A35 1.93162 -0.00005 0.00185 -0.00118 0.00066 1.93228 A36 1.93995 -0.00006 -0.00025 -0.00002 -0.00028 1.93967 A37 1.87823 0.00011 -0.00078 0.00151 0.00072 1.87895 A38 1.88948 -0.00005 0.00042 0.00019 0.00062 1.89010 A39 1.84501 0.00007 0.00039 0.00014 0.00053 1.84554 A40 1.89738 -0.00002 -0.00004 -0.00044 -0.00049 1.89689 A41 1.92532 -0.00005 -0.00045 0.00017 -0.00028 1.92504 A42 1.94096 -0.00006 -0.00030 -0.00066 -0.00096 1.94000 A43 1.93006 0.00004 0.00005 0.00040 0.00045 1.93051 A44 1.92348 0.00002 0.00035 0.00036 0.00071 1.92419 A45 1.97414 0.00001 0.00034 -0.00028 0.00006 1.97420 A46 1.86156 -0.00001 -0.00042 0.00027 -0.00016 1.86140 A47 1.89527 -0.00005 0.00060 -0.00048 0.00012 1.89539 A48 1.92482 -0.00008 -0.00065 0.00010 -0.00055 1.92428 A49 1.90813 0.00012 0.00015 0.00045 0.00061 1.90874 A50 1.89806 0.00000 -0.00002 -0.00007 -0.00010 1.89797 A51 1.94510 -0.00008 -0.00140 -0.00080 -0.00219 1.94292 A52 1.94356 0.00002 0.00036 -0.00007 0.00030 1.94386 A53 1.94094 0.00002 0.00101 0.00076 0.00177 1.94271 A54 1.88585 0.00004 -0.00074 0.00010 -0.00062 1.88523 A55 1.86089 0.00002 -0.00051 0.00048 -0.00002 1.86087 A56 1.88407 -0.00001 0.00123 -0.00046 0.00077 1.88484 A57 1.95002 -0.00006 0.00136 -0.00076 0.00061 1.95063 A58 1.93501 0.00002 -0.00099 0.00047 -0.00051 1.93450 A59 1.94995 -0.00008 0.00054 -0.00030 0.00025 1.95019 A60 1.87981 0.00005 0.00018 0.00050 0.00069 1.88050 A61 1.86415 0.00001 -0.00003 -0.00017 -0.00020 1.86395 A62 1.88128 0.00006 -0.00113 0.00029 -0.00085 1.88043 A63 2.08998 -0.00003 -0.00002 0.00002 -0.00001 2.08996 A64 2.14041 -0.00002 0.00006 -0.00019 -0.00015 2.14026 A65 2.05279 0.00005 0.00000 0.00017 0.00016 2.05295 A66 2.06793 -0.00013 -0.00007 -0.00042 -0.00048 2.06745 A67 2.02919 0.00001 -0.00000 0.00001 -0.00001 2.02918 A68 2.18593 0.00012 0.00009 0.00040 0.00049 2.18642 A69 2.14503 0.00001 0.00014 -0.00003 0.00011 2.14514 A70 2.17513 0.00001 -0.00008 -0.00002 -0.00009 2.17503 A71 1.96302 -0.00002 -0.00006 0.00005 -0.00002 1.96300 A72 2.16528 0.00004 0.00005 0.00015 0.00019 2.16547 A73 2.07443 0.00004 -0.00019 0.00015 -0.00003 2.07439 A74 2.04345 -0.00008 0.00014 -0.00030 -0.00016 2.04329 A75 2.05667 0.00001 0.00013 0.00010 0.00021 2.05689 A76 2.15032 -0.00007 0.00056 -0.00060 -0.00003 2.15029 A77 2.07617 0.00006 -0.00068 0.00050 -0.00018 2.07598 A78 2.13212 0.00001 -0.00009 -0.00007 -0.00016 2.13196 A79 2.07050 0.00008 -0.00022 0.00040 0.00019 2.07069 A80 2.08050 -0.00008 0.00032 -0.00035 -0.00003 2.08047 A81 2.09899 -0.00036 0.00061 -0.00025 0.00036 2.09934 A82 2.08115 0.00027 -0.00056 0.00012 -0.00043 2.08072 A83 2.10303 0.00009 -0.00008 0.00014 0.00006 2.10309 A84 2.11288 -0.00057 0.00239 -0.00152 0.00087 2.11375 A85 2.10343 0.00044 -0.00179 0.00107 -0.00072 2.10270 A86 2.06675 0.00013 -0.00059 0.00047 -0.00012 2.06662 A87 2.11026 -0.00011 0.00062 -0.00046 0.00016 2.11042 A88 2.09431 -0.00005 0.00033 -0.00046 -0.00014 2.09417 A89 2.07659 0.00015 -0.00088 0.00091 0.00003 2.07662 A90 2.12851 -0.00009 0.00045 -0.00034 0.00010 2.12861 A91 2.03715 0.00009 -0.00070 0.00055 -0.00015 2.03700 A92 2.11749 -0.00000 0.00025 -0.00020 0.00005 2.11753 D1 3.08422 0.00013 0.00662 0.00412 0.01074 3.09496 D2 -1.35124 0.00020 0.00776 0.00485 0.01261 -1.33864 D3 0.87723 0.00018 0.00752 0.00464 0.01216 0.88939 D4 -1.78945 -0.00031 -0.00734 -0.00951 -0.01685 -1.80630 D5 2.66842 -0.00023 -0.00731 -0.00900 -0.01630 2.65212 D6 0.43942 -0.00026 -0.00722 -0.00923 -0.01645 0.42297 D7 2.69395 0.00012 0.00381 0.00225 0.00605 2.70000 D8 -1.77145 0.00008 0.00379 0.00199 0.00577 -1.76567 D9 0.45090 0.00007 0.00339 0.00195 0.00534 0.45624 D10 3.08300 0.00005 0.00140 0.00142 0.00282 3.08582 D11 -1.11493 0.00001 0.00124 0.00049 0.00173 -1.11320 D12 0.99601 -0.00001 0.00136 0.00076 0.00212 0.99813 D13 1.65558 -0.00012 -0.00197 -0.00989 -0.01186 1.64373 D14 -0.51031 0.00002 -0.00059 -0.01091 -0.01149 -0.52180 D15 -2.57917 -0.00004 -0.00047 -0.01037 -0.01084 -2.59001 D16 -3.03760 0.00001 -0.00548 0.00100 -0.00448 -3.04208 D17 -0.90217 -0.00003 -0.00433 0.00086 -0.00346 -0.90563 D18 1.17921 0.00003 -0.00417 0.00080 -0.00337 1.17583 D19 -0.88335 0.00008 -0.00835 -0.00447 -0.01282 -0.89617 D20 -3.01444 0.00010 -0.00733 -0.00414 -0.01146 -3.02590 D21 1.21334 0.00002 -0.00881 -0.00381 -0.01261 1.20073 D22 -1.43145 0.00015 0.00219 0.00164 0.00382 -1.42763 D23 0.68753 0.00006 0.00129 0.00177 0.00306 0.69060 D24 2.73033 0.00003 0.00134 0.00158 0.00293 2.73326 D25 1.70483 0.00014 0.00504 0.00038 0.00542 1.71026 D26 -2.45937 0.00004 0.00414 0.00052 0.00467 -2.45470 D27 -0.41657 0.00001 0.00419 0.00033 0.00453 -0.41204 D28 0.12908 0.00002 0.00034 -0.00110 -0.00076 0.12832 D29 -2.99603 0.00000 -0.00020 -0.00051 -0.00071 -2.99673 D30 -3.00728 0.00004 -0.00246 0.00013 -0.00234 -3.00962 D31 0.15079 0.00002 -0.00300 0.00072 -0.00228 0.14851 D32 2.99612 -0.00001 -0.00020 0.00023 0.00003 2.99615 D33 -0.15219 -0.00001 0.00121 -0.00159 -0.00038 -0.15256 D34 -0.15098 -0.00003 0.00276 -0.00107 0.00169 -0.14929 D35 2.98390 -0.00002 0.00417 -0.00289 0.00128 2.98518 D36 3.08920 0.00006 0.00044 0.00026 0.00070 3.08990 D37 -0.04800 -0.00005 0.00017 0.00013 0.00030 -0.04770 D38 -0.02012 0.00007 0.00055 0.00028 0.00083 -0.01929 D39 3.12587 -0.00004 0.00028 0.00015 0.00043 3.12630 D40 -3.12440 0.00002 0.00031 -0.00023 0.00008 -3.12432 D41 0.01292 0.00002 0.00018 0.00039 0.00057 0.01349 D42 -0.01535 0.00002 0.00020 -0.00026 -0.00006 -0.01541 D43 3.12197 0.00001 0.00007 0.00037 0.00044 3.12241 D44 -3.10429 -0.00007 -0.00050 -0.00048 -0.00097 -3.10526 D45 0.03277 0.00004 -0.00022 -0.00034 -0.00056 0.03221 D46 -3.10972 -0.00003 -0.00069 0.00065 -0.00004 -3.10976 D47 0.01378 -0.00001 -0.00010 -0.00000 -0.00010 0.01368 D48 -0.03541 -0.00002 0.00057 -0.00051 0.00005 -0.03536 D49 3.11518 -0.00002 0.00091 -0.00034 0.00057 3.11575 D50 0.03702 0.00001 -0.00087 0.00014 -0.00073 0.03629 D51 -3.09286 0.00002 -0.00230 0.00190 -0.00039 -3.09326 D52 3.11558 0.00007 0.01288 0.00077 0.01365 3.12924 D53 0.99822 -0.00006 0.01200 0.00020 0.01220 1.01041 D54 -1.08422 -0.00002 0.01208 0.00051 0.01258 -1.07164 D55 -0.97881 0.00014 0.01212 0.00230 0.01442 -0.96439 D56 -3.09618 0.00001 0.01124 0.00173 0.01297 -3.08321 D57 1.10456 0.00005 0.01132 0.00203 0.01335 1.11792 D58 1.08073 0.00009 0.01219 0.00187 0.01406 1.09479 D59 -1.03664 -0.00004 0.01131 0.00130 0.01261 -1.02403 D60 -3.11908 -0.00000 0.01139 0.00160 0.01299 -3.10609 D61 -2.88522 -0.00003 0.00224 0.00650 0.00874 -2.87648 D62 -0.79568 0.00014 0.00124 0.00624 0.00748 -0.78820 D63 1.27044 0.00011 0.00114 0.00737 0.00851 1.27896 D64 1.25155 -0.00013 0.00408 0.00510 0.00918 1.26073 D65 -2.94210 0.00004 0.00308 0.00484 0.00792 -2.93417 D66 -0.87598 0.00001 0.00298 0.00597 0.00896 -0.86702 D67 -0.81859 -0.00007 0.00267 0.00547 0.00814 -0.81045 D68 1.27096 0.00010 0.00167 0.00520 0.00688 1.27784 D69 -2.94611 0.00007 0.00158 0.00634 0.00791 -2.93820 D70 0.97026 0.00004 0.00497 -0.00371 0.00127 0.97153 D71 -1.08602 0.00005 0.00495 -0.00292 0.00204 -1.08398 D72 3.05412 0.00004 0.00469 -0.00320 0.00148 3.05561 D73 3.07320 -0.00003 0.00669 -0.00359 0.00310 3.07630 D74 1.01693 -0.00002 0.00667 -0.00280 0.00387 1.02080 D75 -1.12612 -0.00003 0.00640 -0.00309 0.00331 -1.12280 D76 -1.12754 -0.00001 0.00548 -0.00354 0.00194 -1.12560 D77 3.09937 0.00000 0.00546 -0.00275 0.00271 3.10208 D78 0.95633 -0.00000 0.00519 -0.00304 0.00215 0.95848 D79 -1.72073 -0.00009 -0.00271 -0.00121 -0.00392 -1.72465 D80 2.47953 -0.00003 -0.00194 -0.00144 -0.00337 2.47616 D81 0.39342 -0.00006 -0.00161 -0.00169 -0.00330 0.39012 D82 2.42138 0.00005 -0.00118 -0.00048 -0.00167 2.41970 D83 0.33846 0.00011 -0.00041 -0.00071 -0.00113 0.33733 D84 -1.74766 0.00008 -0.00009 -0.00096 -0.00105 -1.74871 D85 0.36205 -0.00002 -0.00034 -0.00242 -0.00277 0.35929 D86 -1.72087 0.00004 0.00043 -0.00265 -0.00222 -1.72309 D87 2.47621 0.00001 0.00076 -0.00290 -0.00215 2.47406 D88 0.96619 0.00004 0.03372 0.00913 0.04286 1.00905 D89 -2.16804 0.00006 0.03631 0.00816 0.04447 -2.12357 D90 3.07343 0.00004 0.03212 0.00866 0.04077 3.11420 D91 -0.06080 0.00006 0.03470 0.00769 0.04238 -0.01842 D92 -1.10763 0.00005 0.03462 0.00854 0.04316 -1.06447 D93 2.04133 0.00007 0.03720 0.00757 0.04477 2.08610 D94 -1.08078 0.00010 0.01185 0.00432 0.01616 -1.06462 D95 2.04292 0.00007 0.01191 0.00602 0.01793 2.06085 D96 3.10537 0.00006 0.01136 0.00386 0.01523 3.12060 D97 -0.05411 0.00003 0.01142 0.00557 0.01700 -0.03711 D98 1.00653 0.00002 0.01312 0.00338 0.01649 1.02302 D99 -2.15296 -0.00000 0.01318 0.00508 0.01826 -2.13470 D100 -0.05731 0.00001 0.00137 0.00008 0.00145 -0.05586 D101 3.07543 0.00000 0.00103 -0.00009 0.00094 3.07637 D102 3.10202 -0.00001 0.00079 0.00073 0.00152 3.10354 D103 -0.04842 -0.00002 0.00045 0.00056 0.00101 -0.04741 D104 0.01988 -0.00000 -0.00091 -0.00022 -0.00113 0.01875 D105 -3.11334 0.00000 -0.00059 -0.00006 -0.00065 -3.11399 D106 -3.11736 0.00000 -0.00077 -0.00086 -0.00163 -3.11899 D107 0.03261 0.00001 -0.00045 -0.00070 -0.00115 0.03145 D108 0.05432 0.00002 -0.00076 0.00065 -0.00012 0.05420 D109 -3.09906 0.00001 0.00067 -0.00112 -0.00045 -3.09951 D110 -3.08086 0.00001 -0.00212 0.00239 0.00028 -3.08058 D111 0.04895 0.00000 -0.00069 0.00063 -0.00006 0.04890 D112 3.10874 -0.00001 -0.00110 0.00112 0.00001 3.10874 D113 -0.10197 -0.00001 -0.00030 0.00107 0.00076 -0.10121 D114 -0.03964 -0.00000 0.00033 -0.00072 -0.00041 -0.04004 D115 3.03284 -0.00001 0.00113 -0.00077 0.00035 3.03319 D116 3.10965 -0.00001 0.00190 -0.00131 0.00059 3.11025 D117 -0.02242 -0.00001 0.00188 -0.00166 0.00022 -0.02220 D118 -0.02058 0.00000 0.00052 0.00039 0.00092 -0.01966 D119 3.13054 -0.00000 0.00049 0.00004 0.00054 3.13108 D120 0.01751 0.00002 0.00232 0.00186 0.00416 0.02167 D121 -3.10656 0.00004 0.00228 0.00018 0.00243 -3.10413 D122 -3.13154 -0.00001 -0.00033 0.00284 0.00252 -3.12902 D123 0.02758 0.00002 -0.00037 0.00116 0.00080 0.02837 D124 3.13546 -0.00003 -0.00233 0.00079 -0.00157 3.13389 D125 0.06230 -0.00002 -0.00319 0.00090 -0.00231 0.05998 D126 0.00125 -0.00001 0.00021 -0.00017 0.00004 0.00129 D127 -3.07191 0.00001 -0.00065 -0.00007 -0.00070 -3.07262 D128 3.14139 0.00002 -0.00011 -0.00290 -0.00301 3.13838 D129 -0.01016 0.00003 -0.00010 -0.00253 -0.00262 -0.01278 D130 -0.01762 -0.00001 -0.00001 -0.00126 -0.00128 -0.01890 D131 3.11401 -0.00000 0.00001 -0.00089 -0.00089 3.11312 Item Value Threshold Converged? Maximum Force 0.000569 0.002500 YES RMS Force 0.000098 0.001667 YES Maximum Displacement 0.100904 0.010000 NO RMS Displacement 0.019899 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.592079 -0.413148 -0.307923 2 8 0 5.031221 -0.674914 -0.583782 3 8 0 7.229432 -0.864425 -1.718926 4 8 0 6.660982 1.195381 -0.371699 5 8 0 1.644794 0.712367 1.526166 6 8 0 2.658487 -2.013641 -0.674484 7 8 0 0.075562 -2.315105 0.086806 8 8 0 7.189019 -1.043056 0.889398 9 8 0 0.331148 3.997571 0.380179 10 8 0 -4.049603 4.207507 -0.870820 11 7 0 -2.076133 0.085615 0.600493 12 7 0 -1.867226 4.066269 -0.203295 13 7 0 -0.827677 2.031209 0.505191 14 7 0 -4.295634 1.429507 -0.451418 15 6 0 1.593647 -0.579554 0.949282 16 6 0 2.706446 -0.699187 -0.107824 17 6 0 0.210750 -0.925851 0.341002 18 6 0 4.079945 -0.442135 0.492601 19 6 0 -0.929508 -0.528972 1.294131 20 6 0 -4.515849 -4.212307 0.184179 21 6 0 -6.900122 -2.708539 -0.741963 22 6 0 -0.714108 3.387549 0.243245 23 6 0 -1.976521 1.425089 0.297029 24 6 0 -3.118964 3.535480 -0.470532 25 6 0 -3.181780 2.060868 -0.215803 26 6 0 -3.210831 -0.638971 0.257169 27 6 0 -4.330801 0.078925 -0.244163 28 6 0 -4.469994 -2.710567 0.053418 29 6 0 -5.614716 -1.993023 -0.405057 30 6 0 -3.296066 -2.036451 0.374650 31 6 0 -5.515740 -0.622200 -0.553324 32 1 0 7.413194 1.525355 0.147428 33 1 0 7.639474 -1.740517 -1.628005 34 1 0 1.025034 1.312102 1.056200 35 1 0 3.423045 -2.094332 -1.268672 36 1 0 0.862889 -2.575642 -0.429867 37 1 0 -1.751447 5.059915 -0.371921 38 1 0 1.792330 -1.303566 1.751773 39 1 0 2.522757 0.053388 -0.891022 40 1 0 0.100655 -0.346636 -0.590287 41 1 0 4.292729 -1.142584 1.306116 42 1 0 4.156730 0.586617 0.849985 43 1 0 -0.576279 0.201679 2.021197 44 1 0 -1.278569 -1.411989 1.826762 45 1 0 -4.766611 -4.688460 -0.771806 46 1 0 -3.555582 -4.612498 0.519555 47 1 0 -5.283713 -4.526845 0.902490 48 1 0 -6.762069 -3.431454 -1.555790 49 1 0 -7.670446 -1.998071 -1.054395 50 1 0 -7.290543 -3.268748 0.116940 51 1 0 -2.422112 -2.610244 0.658214 52 1 0 -6.349019 -0.032849 -0.923775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2165747 0.0595075 0.0486995 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.6683710652 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94013966 A.U. after 10 cycles Convg = 0.7772D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000756815 RMS 0.000108176 Step number 27 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 1.33D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00145 0.00191 0.00207 0.00304 0.00520 Eigenvalues --- 0.00696 0.01115 0.01314 0.01431 0.01452 Eigenvalues --- 0.01552 0.01618 0.01813 0.01911 0.01926 Eigenvalues --- 0.01942 0.01969 0.02002 0.02093 0.02125 Eigenvalues --- 0.02358 0.02503 0.02510 0.02585 0.02641 Eigenvalues --- 0.02770 0.02810 0.02882 0.03379 0.03536 Eigenvalues --- 0.04390 0.04472 0.04575 0.04774 0.04931 Eigenvalues --- 0.05214 0.05389 0.05445 0.05553 0.05669 Eigenvalues --- 0.05912 0.06229 0.06900 0.07170 0.07222 Eigenvalues --- 0.07254 0.07265 0.07321 0.07544 0.07878 Eigenvalues --- 0.09800 0.11557 0.13359 0.13666 0.14080 Eigenvalues --- 0.14284 0.15531 0.15809 0.15947 0.15985 Eigenvalues --- 0.15998 0.16000 0.16004 0.16013 0.16019 Eigenvalues --- 0.16042 0.16080 0.16183 0.16649 0.16917 Eigenvalues --- 0.17456 0.17979 0.18380 0.18458 0.20300 Eigenvalues --- 0.21327 0.21800 0.22041 0.22195 0.23070 Eigenvalues --- 0.23463 0.23864 0.24157 0.24353 0.24674 Eigenvalues --- 0.24926 0.24993 0.25016 0.25031 0.25106 Eigenvalues --- 0.25181 0.25419 0.26136 0.27005 0.27566 Eigenvalues --- 0.28478 0.29356 0.29755 0.33473 0.33861 Eigenvalues --- 0.34191 0.34255 0.34292 0.34341 0.34398 Eigenvalues --- 0.34499 0.34546 0.34569 0.34632 0.34765 Eigenvalues --- 0.35023 0.35261 0.35351 0.37150 0.39680 Eigenvalues --- 0.40089 0.40989 0.41229 0.41571 0.42101 Eigenvalues --- 0.42745 0.43271 0.43429 0.43750 0.44267 Eigenvalues --- 0.44909 0.45682 0.47434 0.49506 0.50796 Eigenvalues --- 0.51395 0.52521 0.52781 0.53946 0.57194 Eigenvalues --- 0.58541 0.61221 0.61497 0.63643 0.64801 Eigenvalues --- 0.66338 0.67321 0.72841 0.77187 0.82380 Eigenvalues --- 0.94675 0.95818 0.96633 0.99928 1.02852 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.71349 -0.55476 -0.62002 0.71737 -0.30595 DIIS coeff's: 0.16282 -0.19227 0.07850 0.03252 -0.03350 DIIS coeff's: -0.03542 0.02797 0.00314 0.01353 -0.01149 DIIS coeff's: -0.00453 0.01155 0.00452 -0.00747 Cosine: 0.951 > 0.500 Length: 1.633 GDIIS step was calculated using 19 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.02003374 RMS(Int)= 0.00046452 Iteration 2 RMS(Cart)= 0.00049258 RMS(Int)= 0.00000525 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03588 0.00005 -0.00019 -0.00017 -0.00035 3.03553 R2 3.04756 0.00014 0.00036 0.00000 0.00037 3.04792 R3 3.04485 0.00023 0.00068 0.00008 0.00076 3.04561 R4 2.79443 0.00013 0.00012 0.00010 0.00022 2.79465 R5 2.75000 -0.00006 0.00020 -0.00018 0.00002 2.75002 R6 1.83599 -0.00006 0.00001 -0.00009 -0.00008 1.83591 R7 1.83625 -0.00008 0.00001 -0.00010 -0.00009 1.83615 R8 2.67546 0.00001 0.00028 0.00015 0.00043 2.67590 R9 1.85603 -0.00000 -0.00021 -0.00026 -0.00047 1.85556 R10 2.70646 -0.00032 0.00017 -0.00076 -0.00059 2.70588 R11 1.83617 -0.00005 -0.00007 -0.00000 -0.00007 1.83610 R12 2.68109 0.00031 0.00032 0.00051 0.00083 2.68193 R13 1.84644 -0.00022 0.00002 -0.00053 -0.00050 1.84594 R14 2.30162 0.00023 0.00006 0.00023 0.00030 2.30192 R15 2.29735 0.00008 0.00000 0.00007 0.00007 2.29742 R16 2.78605 0.00020 0.00011 0.00034 0.00045 2.78650 R17 2.60220 0.00005 0.00025 0.00014 0.00040 2.60260 R18 2.62559 0.00023 -0.00049 0.00050 0.00001 2.62560 R19 2.66561 -0.00010 0.00021 -0.00019 0.00002 2.66563 R20 2.61848 0.00000 -0.00003 0.00000 -0.00003 2.61846 R21 1.91709 0.00001 -0.00005 0.00002 -0.00004 1.91705 R22 2.61928 -0.00021 -0.00016 -0.00031 -0.00047 2.61882 R23 2.48595 0.00004 -0.00014 0.00006 -0.00008 2.48587 R24 2.46013 0.00001 0.00012 -0.00006 0.00005 2.46019 R25 2.58296 -0.00012 -0.00007 -0.00019 -0.00026 2.58270 R26 2.90926 -0.00008 0.00015 -0.00019 -0.00004 2.90922 R27 2.92897 0.00004 0.00029 0.00018 0.00047 2.92944 R28 2.07669 0.00003 -0.00026 0.00006 -0.00020 2.07649 R29 2.87405 0.00017 -0.00017 0.00036 0.00019 2.87424 R30 2.08171 0.00005 -0.00002 0.00010 0.00009 2.08180 R31 2.90684 0.00020 0.00008 -0.00023 -0.00015 2.90669 R32 2.08291 -0.00012 -0.00020 -0.00030 -0.00049 2.08242 R33 2.06812 0.00003 -0.00002 0.00014 0.00012 2.06824 R34 2.06314 -0.00002 0.00012 -0.00016 -0.00005 2.06309 R35 2.05906 -0.00000 0.00006 -0.00008 -0.00002 2.05904 R36 2.05734 -0.00004 0.00004 -0.00009 -0.00005 2.05729 R37 2.84993 0.00000 -0.00059 0.00015 -0.00043 2.84950 R38 2.07312 0.00010 0.00021 0.00013 0.00034 2.07346 R39 2.06555 -0.00002 -0.00009 0.00001 -0.00009 2.06546 R40 2.07399 0.00004 0.00025 -0.00007 0.00018 2.07417 R41 2.85201 -0.00011 -0.00108 0.00026 -0.00083 2.85118 R42 2.07352 0.00018 0.00011 0.00006 0.00017 2.07369 R43 2.06645 -0.00004 -0.00029 0.00002 -0.00027 2.06617 R44 2.07352 0.00001 0.00109 -0.00011 0.00098 2.07450 R45 2.75139 0.00009 -0.00033 0.00018 -0.00015 2.75124 R46 2.83037 -0.00004 0.00027 -0.00014 0.00013 2.83051 R47 2.68650 0.00003 0.00009 0.00006 0.00015 2.68665 R48 2.65506 0.00014 0.00056 0.00018 0.00074 2.65580 R49 2.66661 0.00016 0.00047 0.00010 0.00057 2.66719 R50 2.69606 -0.00022 -0.00061 0.00062 0.00001 2.69607 R51 2.62918 -0.00013 -0.00057 -0.00019 -0.00076 2.62842 R52 2.61229 -0.00016 -0.00028 -0.00041 -0.00069 2.61160 R53 2.04706 0.00004 0.00003 0.00007 0.00010 2.04716 R54 2.05183 0.00001 -0.00016 0.00008 -0.00008 2.05175 A1 1.76007 -0.00002 -0.00069 -0.00021 -0.00090 1.75917 A2 1.76952 -0.00009 -0.00102 -0.00059 -0.00160 1.76791 A3 2.05085 0.00007 0.00146 0.00046 0.00192 2.05278 A4 1.80063 0.00004 0.00239 0.00046 0.00285 1.80349 A5 2.01494 -0.00004 -0.00156 -0.00027 -0.00183 2.01311 A6 2.02643 0.00002 -0.00044 0.00009 -0.00034 2.02610 A7 2.07378 0.00001 0.00018 0.00003 0.00021 2.07399 A8 1.91479 -0.00005 -0.00148 -0.00066 -0.00214 1.91265 A9 1.92940 0.00002 0.00023 0.00001 0.00024 1.92964 A10 1.91711 0.00001 -0.00181 0.00038 -0.00143 1.91568 A11 1.86693 -0.00003 -0.00015 0.00033 0.00018 1.86710 A12 1.85361 0.00014 -0.00009 -0.00038 -0.00047 1.85314 A13 2.04083 0.00021 -0.00043 0.00033 -0.00011 2.04073 A14 2.13414 -0.00012 0.00045 -0.00018 0.00026 2.13440 A15 2.10820 -0.00010 -0.00001 -0.00016 -0.00015 2.10805 A16 2.23346 0.00001 -0.00009 -0.00004 -0.00013 2.23333 A17 2.01596 0.00001 0.00000 0.00016 0.00016 2.01612 A18 2.03335 -0.00002 0.00009 -0.00012 -0.00003 2.03332 A19 2.08578 0.00005 -0.00023 0.00021 -0.00002 2.08576 A20 2.06437 0.00000 0.00002 -0.00001 0.00001 2.06438 A21 1.90136 0.00014 0.00082 0.00102 0.00184 1.90321 A22 1.97797 0.00006 0.00060 0.00071 0.00131 1.97929 A23 1.87246 -0.00011 -0.00143 -0.00094 -0.00237 1.87009 A24 1.93701 -0.00012 -0.00045 0.00008 -0.00037 1.93664 A25 1.89604 -0.00002 0.00052 -0.00065 -0.00013 1.89591 A26 1.87622 0.00004 -0.00012 -0.00035 -0.00046 1.87576 A27 1.89525 -0.00012 -0.00001 -0.00071 -0.00072 1.89453 A28 1.91937 0.00012 0.00051 0.00006 0.00056 1.91994 A29 1.91784 0.00003 -0.00061 0.00051 -0.00010 1.91774 A30 1.94826 -0.00005 0.00021 -0.00046 -0.00025 1.94801 A31 1.89080 0.00007 -0.00018 0.00063 0.00046 1.89125 A32 1.89210 -0.00005 0.00006 -0.00000 0.00005 1.89215 A33 1.95423 -0.00017 -0.00116 -0.00055 -0.00168 1.95255 A34 1.86819 0.00015 0.00113 -0.00021 0.00092 1.86911 A35 1.93228 -0.00009 -0.00064 -0.00031 -0.00094 1.93134 A36 1.93967 0.00009 0.00036 0.00033 0.00068 1.94036 A37 1.87895 0.00008 0.00010 0.00111 0.00122 1.88017 A38 1.89010 -0.00006 0.00020 -0.00039 -0.00020 1.88990 A39 1.84554 0.00006 0.00032 0.00001 0.00032 1.84586 A40 1.89689 -0.00001 -0.00025 0.00033 0.00007 1.89696 A41 1.92504 -0.00004 -0.00024 -0.00029 -0.00053 1.92450 A42 1.94000 0.00000 -0.00063 0.00043 -0.00020 1.93980 A43 1.93051 -0.00001 0.00046 -0.00031 0.00015 1.93066 A44 1.92419 -0.00000 0.00032 -0.00014 0.00018 1.92437 A45 1.97420 0.00006 -0.00016 0.00024 0.00007 1.97427 A46 1.86140 0.00000 -0.00022 0.00017 -0.00005 1.86135 A47 1.89539 -0.00007 -0.00003 0.00002 -0.00001 1.89538 A48 1.92428 0.00001 -0.00024 -0.00046 -0.00070 1.92357 A49 1.90874 -0.00000 0.00071 -0.00010 0.00061 1.90936 A50 1.89797 0.00000 -0.00008 0.00014 0.00006 1.89803 A51 1.94292 0.00005 -0.00039 -0.00004 -0.00043 1.94249 A52 1.94386 -0.00002 0.00072 -0.00008 0.00064 1.94450 A53 1.94271 -0.00007 -0.00076 0.00011 -0.00066 1.94206 A54 1.88523 0.00000 0.00051 -0.00036 0.00015 1.88538 A55 1.86087 0.00000 -0.00077 0.00031 -0.00046 1.86041 A56 1.88484 0.00003 0.00070 0.00006 0.00076 1.88560 A57 1.95063 -0.00006 0.00140 -0.00056 0.00083 1.95146 A58 1.93450 0.00010 0.00019 0.00080 0.00099 1.93549 A59 1.95019 -0.00019 -0.00230 -0.00028 -0.00258 1.94761 A60 1.88050 0.00001 0.00150 -0.00012 0.00138 1.88187 A61 1.86395 0.00004 -0.00097 0.00018 -0.00078 1.86316 A62 1.88043 0.00011 0.00024 -0.00002 0.00021 1.88064 A63 2.08996 -0.00002 0.00001 -0.00015 -0.00013 2.08983 A64 2.14026 -0.00001 -0.00014 0.00010 -0.00003 2.14024 A65 2.05295 0.00003 0.00009 0.00005 0.00016 2.05311 A66 2.06745 0.00007 -0.00032 0.00028 -0.00004 2.06741 A67 2.02918 -0.00000 -0.00011 0.00003 -0.00006 2.02912 A68 2.18642 -0.00007 0.00042 -0.00031 0.00011 2.18653 A69 2.14514 -0.00001 0.00003 -0.00007 -0.00004 2.14511 A70 2.17503 0.00001 -0.00003 0.00005 0.00002 2.17505 A71 1.96300 0.00000 0.00000 0.00001 0.00002 1.96302 A72 2.16547 0.00004 0.00009 0.00003 0.00013 2.16560 A73 2.07439 -0.00002 0.00011 -0.00013 -0.00003 2.07436 A74 2.04329 -0.00002 -0.00020 0.00010 -0.00010 2.04318 A75 2.05689 0.00002 0.00018 -0.00013 0.00006 2.05695 A76 2.15029 -0.00007 -0.00031 -0.00002 -0.00035 2.14995 A77 2.07598 0.00005 0.00012 0.00016 0.00028 2.07627 A78 2.13196 0.00003 -0.00023 0.00019 -0.00003 2.13193 A79 2.07069 0.00002 0.00019 -0.00028 -0.00010 2.07059 A80 2.08047 -0.00005 0.00004 0.00009 0.00013 2.08059 A81 2.09934 -0.00049 -0.00302 -0.00009 -0.00311 2.09623 A82 2.08072 0.00042 0.00260 0.00001 0.00261 2.08333 A83 2.10309 0.00007 0.00041 0.00006 0.00048 2.10357 A84 2.11375 -0.00076 -0.00352 -0.00069 -0.00421 2.10954 A85 2.10270 0.00060 0.00304 0.00058 0.00361 2.10632 A86 2.06662 0.00015 0.00047 0.00012 0.00060 2.06722 A87 2.11042 -0.00011 -0.00053 -0.00025 -0.00077 2.10964 A88 2.09417 -0.00000 -0.00017 0.00000 -0.00017 2.09400 A89 2.07662 0.00012 0.00062 0.00030 0.00092 2.07754 A90 2.12861 -0.00010 -0.00058 -0.00015 -0.00073 2.12788 A91 2.03700 0.00012 0.00026 0.00037 0.00062 2.03762 A92 2.11753 -0.00002 0.00032 -0.00021 0.00010 2.11764 D1 3.09496 0.00012 0.00642 0.00382 0.01024 3.10520 D2 -1.33864 0.00014 0.00849 0.00410 0.01259 -1.32605 D3 0.88939 0.00014 0.00805 0.00405 0.01210 0.90149 D4 -1.80630 -0.00030 -0.02542 -0.00760 -0.03302 -1.83932 D5 2.65212 -0.00022 -0.02476 -0.00704 -0.03180 2.62032 D6 0.42297 -0.00026 -0.02504 -0.00734 -0.03238 0.39059 D7 2.70000 0.00010 0.00312 0.00218 0.00530 2.70530 D8 -1.76567 0.00006 0.00273 0.00191 0.00464 -1.76104 D9 0.45624 0.00006 0.00232 0.00198 0.00430 0.46055 D10 3.08582 0.00001 0.00122 0.00067 0.00188 3.08770 D11 -1.11320 0.00004 0.00053 0.00134 0.00186 -1.11133 D12 0.99813 0.00001 0.00061 0.00119 0.00180 0.99993 D13 1.64373 -0.00006 -0.01449 -0.00259 -0.01710 1.62663 D14 -0.52180 -0.00004 -0.01498 -0.00396 -0.01894 -0.54074 D15 -2.59001 -0.00006 -0.01426 -0.00334 -0.01758 -2.60759 D16 -3.04208 0.00008 -0.00333 0.00462 0.00129 -3.04079 D17 -0.90563 0.00001 -0.00276 0.00362 0.00087 -0.90476 D18 1.17583 0.00004 -0.00275 0.00397 0.00122 1.17706 D19 -0.89617 0.00013 -0.00172 -0.00225 -0.00394 -0.90012 D20 -3.02590 0.00002 -0.00219 -0.00218 -0.00438 -3.03028 D21 1.20073 0.00006 -0.00273 -0.00142 -0.00417 1.19656 D22 -1.42763 -0.00001 0.00222 0.00048 0.00270 -1.42493 D23 0.69060 0.00004 0.00166 0.00017 0.00183 0.69243 D24 2.73326 0.00000 0.00144 0.00044 0.00187 2.73513 D25 1.71026 -0.00003 0.00330 0.00010 0.00340 1.71366 D26 -2.45470 0.00002 0.00275 -0.00021 0.00254 -2.45216 D27 -0.41204 -0.00001 0.00253 0.00006 0.00258 -0.40946 D28 0.12832 0.00002 0.00055 -0.00022 0.00032 0.12864 D29 -2.99673 0.00001 0.00071 -0.00015 0.00056 -2.99617 D30 -3.00962 0.00004 -0.00053 0.00015 -0.00038 -3.01000 D31 0.14851 0.00003 -0.00037 0.00023 -0.00014 0.14837 D32 2.99615 -0.00003 -0.00143 0.00001 -0.00142 2.99473 D33 -0.15256 -0.00002 -0.00226 0.00104 -0.00124 -0.15380 D34 -0.14929 -0.00004 -0.00031 -0.00038 -0.00068 -0.14998 D35 2.98518 -0.00003 -0.00115 0.00064 -0.00050 2.98468 D36 3.08990 0.00005 0.00055 0.00013 0.00068 3.09058 D37 -0.04770 -0.00003 -0.00011 0.00045 0.00034 -0.04736 D38 -0.01929 0.00005 0.00061 0.00004 0.00065 -0.01863 D39 3.12630 -0.00003 -0.00004 0.00036 0.00031 3.12661 D40 -3.12432 0.00003 -0.00006 0.00063 0.00058 -3.12374 D41 0.01349 0.00001 0.00033 -0.00041 -0.00008 0.01341 D42 -0.01541 0.00003 -0.00012 0.00073 0.00061 -0.01480 D43 3.12241 0.00000 0.00026 -0.00032 -0.00005 3.12235 D44 -3.10526 -0.00005 -0.00058 0.00018 -0.00040 -3.10566 D45 0.03221 0.00003 0.00010 -0.00015 -0.00005 0.03217 D46 -3.10976 -0.00002 -0.00018 -0.00004 -0.00022 -3.10998 D47 0.01368 -0.00001 -0.00037 -0.00012 -0.00048 0.01319 D48 -0.03536 -0.00003 -0.00060 -0.00001 -0.00061 -0.03597 D49 3.11575 -0.00003 -0.00015 -0.00011 -0.00026 3.11549 D50 0.03629 0.00001 -0.00013 -0.00016 -0.00029 0.03599 D51 -3.09326 0.00002 0.00037 -0.00029 0.00008 -3.09318 D52 3.12924 -0.00006 0.00438 -0.00347 0.00091 3.13015 D53 1.01041 -0.00009 0.00361 -0.00277 0.00084 1.01126 D54 -1.07164 -0.00005 0.00353 -0.00289 0.00064 -1.07101 D55 -0.96439 0.00003 0.00542 -0.00177 0.00365 -0.96074 D56 -3.08321 0.00000 0.00466 -0.00107 0.00359 -3.07963 D57 1.11792 0.00004 0.00458 -0.00120 0.00338 1.12130 D58 1.09479 0.00000 0.00534 -0.00255 0.00279 1.09759 D59 -1.02403 -0.00003 0.00458 -0.00185 0.00273 -1.02130 D60 -3.10609 0.00001 0.00450 -0.00198 0.00252 -3.10357 D61 -2.87648 -0.00003 0.00612 0.00331 0.00943 -2.86705 D62 -0.78820 0.00011 0.00703 0.00290 0.00993 -0.77826 D63 1.27896 0.00013 0.00754 0.00329 0.01083 1.28979 D64 1.26073 -0.00016 0.00494 0.00138 0.00632 1.26705 D65 -2.93417 -0.00002 0.00585 0.00097 0.00682 -2.92735 D66 -0.86702 -0.00000 0.00636 0.00136 0.00772 -0.85930 D67 -0.81045 -0.00010 0.00463 0.00234 0.00697 -0.80348 D68 1.27784 0.00004 0.00554 0.00193 0.00747 1.28531 D69 -2.93820 0.00006 0.00605 0.00232 0.00837 -2.92982 D70 0.97153 0.00008 0.00140 0.00427 0.00566 0.97719 D71 -1.08398 0.00006 0.00184 0.00365 0.00549 -1.07849 D72 3.05561 0.00007 0.00154 0.00375 0.00530 3.06090 D73 3.07630 -0.00002 0.00186 0.00311 0.00497 3.08127 D74 1.02080 -0.00005 0.00231 0.00249 0.00480 1.02560 D75 -1.12280 -0.00004 0.00201 0.00260 0.00461 -1.11820 D76 -1.12560 0.00001 0.00181 0.00361 0.00542 -1.12018 D77 3.10208 -0.00002 0.00225 0.00299 0.00525 3.10733 D78 0.95848 -0.00001 0.00196 0.00310 0.00505 0.96353 D79 -1.72465 0.00006 0.00242 -0.00187 0.00055 -1.72410 D80 2.47616 0.00001 0.00298 -0.00192 0.00106 2.47721 D81 0.39012 0.00001 0.00278 -0.00175 0.00103 0.39115 D82 2.41970 0.00012 0.00285 -0.00125 0.00161 2.42131 D83 0.33733 0.00007 0.00341 -0.00131 0.00211 0.33944 D84 -1.74871 0.00006 0.00321 -0.00113 0.00208 -1.74663 D85 0.35929 0.00001 0.00240 -0.00256 -0.00016 0.35913 D86 -1.72309 -0.00004 0.00296 -0.00261 0.00035 -1.72274 D87 2.47406 -0.00005 0.00276 -0.00244 0.00031 2.47438 D88 1.00905 -0.00005 -0.00061 0.00411 0.00350 1.01255 D89 -2.12357 -0.00000 0.00051 0.00537 0.00588 -2.11768 D90 3.11420 -0.00002 0.00026 0.00358 0.00383 3.11803 D91 -0.01842 0.00002 0.00138 0.00483 0.00622 -0.01220 D92 -1.06447 -0.00005 0.00113 0.00367 0.00479 -1.05968 D93 2.08610 0.00000 0.00225 0.00493 0.00718 2.09327 D94 -1.06462 0.00011 0.06675 0.00151 0.06827 -0.99635 D95 2.06085 0.00005 0.06646 0.00213 0.06860 2.12945 D96 3.12060 0.00007 0.06379 0.00149 0.06528 -3.09730 D97 -0.03711 0.00001 0.06351 0.00211 0.06561 0.02850 D98 1.02302 -0.00000 0.06492 0.00116 0.06607 1.08909 D99 -2.13470 -0.00007 0.06463 0.00178 0.06640 -2.06830 D100 -0.05586 -0.00000 0.00086 -0.00003 0.00083 -0.05503 D101 3.07637 0.00000 0.00042 0.00006 0.00048 3.07685 D102 3.10354 -0.00001 0.00104 0.00004 0.00109 3.10463 D103 -0.04741 -0.00001 0.00060 0.00014 0.00074 -0.04667 D104 0.01875 -0.00001 -0.00056 -0.00086 -0.00142 0.01733 D105 -3.11399 -0.00001 -0.00014 -0.00095 -0.00109 -3.11508 D106 -3.11899 0.00002 -0.00095 0.00021 -0.00075 -3.11974 D107 0.03145 0.00002 -0.00054 0.00012 -0.00042 0.03104 D108 0.05420 0.00003 0.00059 0.00036 0.00095 0.05515 D109 -3.09951 0.00002 0.00009 0.00049 0.00058 -3.09893 D110 -3.08058 0.00001 0.00140 -0.00062 0.00078 -3.07981 D111 0.04890 0.00001 0.00090 -0.00049 0.00041 0.04930 D112 3.10874 -0.00001 -0.00012 -0.00033 -0.00044 3.10830 D113 -0.10121 -0.00003 -0.00123 0.00055 -0.00069 -0.10190 D114 -0.04004 0.00000 -0.00097 0.00070 -0.00026 -0.04030 D115 3.03319 -0.00001 -0.00208 0.00159 -0.00050 3.03268 D116 3.11025 -0.00003 -0.00053 -0.00012 -0.00064 3.10960 D117 -0.02220 -0.00001 0.00011 -0.00025 -0.00014 -0.02234 D118 -0.01966 -0.00003 -0.00004 -0.00024 -0.00028 -0.01995 D119 3.13108 -0.00001 0.00060 -0.00037 0.00022 3.13130 D120 0.02167 -0.00001 0.00156 0.00134 0.00287 0.02454 D121 -3.10413 0.00004 0.00180 0.00073 0.00253 -3.10161 D122 -3.12902 -0.00006 0.00042 0.00006 0.00047 -3.12855 D123 0.02837 -0.00000 0.00067 -0.00055 0.00012 0.02849 D124 3.13389 -0.00006 -0.00096 -0.00144 -0.00241 3.13148 D125 0.05998 -0.00004 0.00019 -0.00230 -0.00213 0.05786 D126 0.00129 -0.00001 0.00019 -0.00018 0.00000 0.00129 D127 -3.07262 0.00001 0.00134 -0.00104 0.00029 -3.07233 D128 3.13838 0.00009 -0.00039 0.00016 -0.00024 3.13814 D129 -0.01278 0.00007 -0.00106 0.00031 -0.00077 -0.01355 D130 -0.01890 0.00002 -0.00073 0.00076 0.00003 -0.01887 D131 3.11312 0.00001 -0.00140 0.00090 -0.00049 3.11263 Item Value Threshold Converged? Maximum Force 0.000757 0.002500 YES RMS Force 0.000108 0.001667 YES Maximum Displacement 0.128150 0.010000 NO RMS Displacement 0.020055 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.591037 -0.416238 -0.308599 2 8 0 5.029521 -0.669569 -0.587506 3 8 0 7.223225 -0.828525 -1.734004 4 8 0 6.657320 1.193990 -0.324421 5 8 0 1.645890 0.694356 1.543762 6 8 0 2.651956 -2.007268 -0.691077 7 8 0 0.073001 -2.318937 0.080454 8 8 0 7.193958 -1.080388 0.867171 9 8 0 0.343509 3.988964 0.379708 10 8 0 -4.036851 4.213155 -0.870390 11 7 0 -2.075935 0.084452 0.599277 12 7 0 -1.854790 4.064805 -0.203377 13 7 0 -0.821502 2.026345 0.504192 14 7 0 -4.292249 1.436130 -0.449595 15 6 0 1.593345 -0.590240 0.950321 16 6 0 2.704937 -0.700065 -0.109085 17 6 0 0.209686 -0.930298 0.339626 18 6 0 4.079571 -0.454194 0.493675 19 6 0 -0.930790 -0.533860 1.292553 20 6 0 -4.532834 -4.204941 0.177753 21 6 0 -6.907413 -2.697963 -0.736640 22 6 0 -0.703772 3.382148 0.242605 23 6 0 -1.972308 1.423950 0.296316 24 6 0 -3.108384 3.538130 -0.469984 25 6 0 -3.175911 2.063646 -0.215306 26 6 0 -3.213317 -0.636189 0.256503 27 6 0 -4.331724 0.085741 -0.242753 28 6 0 -4.478958 -2.703202 0.052820 29 6 0 -5.622093 -1.981583 -0.403224 30 6 0 -3.302453 -2.033904 0.372953 31 6 0 -5.519751 -0.611289 -0.550706 32 1 0 7.413328 1.509542 0.198058 33 1 0 7.658391 -1.693912 -1.659218 34 1 0 1.037984 1.303553 1.071012 35 1 0 3.416204 -2.084084 -1.286113 36 1 0 0.858598 -2.577385 -0.439385 37 1 0 -1.735876 5.058052 -0.372057 38 1 0 1.792251 -1.322618 1.744985 39 1 0 2.523037 0.062294 -0.883250 40 1 0 0.101232 -0.348786 -0.590113 41 1 0 4.292653 -1.168372 1.295174 42 1 0 4.157978 0.568424 0.867842 43 1 0 -0.576498 0.194773 2.021110 44 1 0 -1.281971 -1.417113 1.823344 45 1 0 -4.782754 -4.675892 -0.781231 46 1 0 -3.576173 -4.611837 0.515210 47 1 0 -5.305876 -4.517665 0.891433 48 1 0 -6.757267 -3.469766 -1.502114 49 1 0 -7.658686 -1.997208 -1.110794 50 1 0 -7.328630 -3.202260 0.142780 51 1 0 -2.429529 -2.610375 0.654462 52 1 0 -6.351834 -0.019469 -0.919779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2168605 0.0594970 0.0487140 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.6856789590 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94015759 A.U. after 10 cycles Convg = 0.8927D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441054 RMS 0.000078777 Step number 28 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.61D+00 RLast= 1.81D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00144 0.00172 0.00224 0.00314 0.00521 Eigenvalues --- 0.00672 0.01119 0.01307 0.01417 0.01441 Eigenvalues --- 0.01546 0.01626 0.01811 0.01910 0.01930 Eigenvalues --- 0.01940 0.01962 0.02005 0.02087 0.02126 Eigenvalues --- 0.02357 0.02505 0.02510 0.02585 0.02645 Eigenvalues --- 0.02771 0.02810 0.02880 0.03243 0.03387 Eigenvalues --- 0.04390 0.04475 0.04610 0.04753 0.04924 Eigenvalues --- 0.05235 0.05385 0.05444 0.05562 0.05665 Eigenvalues --- 0.05820 0.06165 0.06915 0.07168 0.07237 Eigenvalues --- 0.07267 0.07270 0.07319 0.07531 0.07851 Eigenvalues --- 0.09800 0.11567 0.13417 0.13667 0.14076 Eigenvalues --- 0.14288 0.15528 0.15804 0.15950 0.15981 Eigenvalues --- 0.15998 0.16000 0.16005 0.16016 0.16022 Eigenvalues --- 0.16040 0.16050 0.16183 0.16671 0.16761 Eigenvalues --- 0.17409 0.17964 0.18297 0.18565 0.20294 Eigenvalues --- 0.21291 0.21812 0.22058 0.22189 0.23050 Eigenvalues --- 0.23473 0.23874 0.24188 0.24405 0.24701 Eigenvalues --- 0.24934 0.24996 0.25015 0.25033 0.25118 Eigenvalues --- 0.25223 0.25373 0.26143 0.26991 0.27565 Eigenvalues --- 0.28107 0.29122 0.29366 0.33486 0.33874 Eigenvalues --- 0.34190 0.34254 0.34290 0.34340 0.34398 Eigenvalues --- 0.34498 0.34553 0.34567 0.34603 0.34750 Eigenvalues --- 0.35017 0.35270 0.35351 0.37172 0.39726 Eigenvalues --- 0.40242 0.40922 0.41229 0.41592 0.41787 Eigenvalues --- 0.42530 0.43240 0.43452 0.43718 0.44223 Eigenvalues --- 0.44835 0.45749 0.47154 0.49497 0.50674 Eigenvalues --- 0.51362 0.52259 0.52785 0.53946 0.57153 Eigenvalues --- 0.58506 0.61264 0.61420 0.63519 0.64781 Eigenvalues --- 0.66380 0.67328 0.72752 0.77187 0.82161 Eigenvalues --- 0.94670 0.95794 0.96514 0.99926 1.02783 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.88183 0.49712 -0.45638 -0.15913 0.09408 DIIS coeff's: 0.13788 0.11581 -0.18984 0.05529 0.03145 DIIS coeff's: 0.02255 -0.07492 0.04741 -0.02335 0.01798 DIIS coeff's: -0.02260 0.01861 -0.00187 0.00362 0.00446 Cosine: 0.865 > 0.500 Length: 1.226 GDIIS step was calculated using 20 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00514769 RMS(Int)= 0.00004065 Iteration 2 RMS(Cart)= 0.00004226 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03553 -0.00002 0.00020 -0.00014 0.00006 3.03558 R2 3.04792 0.00005 0.00016 0.00001 0.00018 3.04810 R3 3.04561 0.00011 0.00019 0.00007 0.00026 3.04587 R4 2.79465 0.00006 0.00004 0.00004 0.00008 2.79473 R5 2.75002 -0.00009 0.00018 -0.00018 0.00001 2.75003 R6 1.83591 -0.00002 0.00003 -0.00005 -0.00002 1.83589 R7 1.83615 -0.00003 0.00002 -0.00006 -0.00003 1.83612 R8 2.67590 -0.00004 0.00019 -0.00024 -0.00006 2.67584 R9 1.85556 0.00009 -0.00017 0.00010 -0.00008 1.85548 R10 2.70588 -0.00017 -0.00012 -0.00031 -0.00043 2.70544 R11 1.83610 -0.00000 -0.00005 0.00002 -0.00003 1.83606 R12 2.68193 0.00014 0.00036 0.00022 0.00057 2.68250 R13 1.84594 -0.00006 -0.00014 -0.00014 -0.00028 1.84566 R14 2.30192 0.00013 0.00006 0.00011 0.00017 2.30208 R15 2.29742 0.00004 -0.00000 0.00004 0.00004 2.29746 R16 2.78650 -0.00009 0.00004 0.00006 0.00010 2.78659 R17 2.60260 -0.00019 0.00008 -0.00016 -0.00008 2.60252 R18 2.62560 0.00012 -0.00009 0.00024 0.00016 2.62576 R19 2.66563 -0.00006 0.00015 -0.00018 -0.00003 2.66559 R20 2.61846 0.00007 0.00002 0.00002 0.00004 2.61850 R21 1.91705 0.00002 0.00002 0.00000 0.00002 1.91707 R22 2.61882 -0.00018 -0.00008 -0.00023 -0.00031 2.61850 R23 2.48587 0.00006 -0.00010 0.00008 -0.00002 2.48585 R24 2.46019 0.00004 0.00001 0.00001 0.00002 2.46021 R25 2.58270 0.00001 0.00011 -0.00008 0.00003 2.58273 R26 2.90922 -0.00004 -0.00001 0.00001 0.00000 2.90922 R27 2.92944 -0.00003 0.00010 -0.00009 0.00001 2.92945 R28 2.07649 0.00003 0.00000 -0.00004 -0.00003 2.07646 R29 2.87424 0.00001 -0.00008 0.00017 0.00009 2.87433 R30 2.08180 0.00003 -0.00004 0.00012 0.00008 2.08188 R31 2.90669 0.00006 0.00004 0.00015 0.00020 2.90688 R32 2.08242 -0.00005 -0.00025 -0.00003 -0.00028 2.08214 R33 2.06824 0.00001 0.00000 0.00004 0.00004 2.06828 R34 2.06309 -0.00001 0.00002 -0.00003 -0.00001 2.06308 R35 2.05904 -0.00001 0.00013 -0.00012 0.00001 2.05905 R36 2.05729 -0.00003 -0.00005 0.00005 0.00000 2.05729 R37 2.84950 0.00015 0.00020 0.00018 0.00037 2.84987 R38 2.07346 -0.00003 -0.00014 0.00027 0.00013 2.07359 R39 2.06546 0.00002 0.00012 -0.00010 0.00002 2.06549 R40 2.07417 -0.00003 -0.00014 -0.00003 -0.00017 2.07399 R41 2.85118 0.00016 0.00016 0.00028 0.00044 2.85162 R42 2.07369 -0.00017 0.00012 -0.00028 -0.00015 2.07353 R43 2.06617 0.00005 0.00013 -0.00003 0.00010 2.06627 R44 2.07450 -0.00009 -0.00025 -0.00013 -0.00039 2.07411 R45 2.75124 0.00003 0.00004 0.00008 0.00013 2.75137 R46 2.83051 -0.00007 0.00021 -0.00016 0.00005 2.83056 R47 2.68665 -0.00006 0.00008 -0.00016 -0.00007 2.68658 R48 2.65580 -0.00009 -0.00009 -0.00003 -0.00012 2.65567 R49 2.66719 0.00000 -0.00013 0.00009 -0.00004 2.66715 R50 2.69607 0.00030 -0.00037 0.00058 0.00021 2.69628 R51 2.62842 0.00002 0.00003 0.00008 0.00012 2.62854 R52 2.61160 0.00000 0.00024 -0.00016 0.00008 2.61168 R53 2.04716 0.00001 0.00017 -0.00009 0.00008 2.04724 R54 2.05175 0.00005 0.00004 0.00004 0.00008 2.05183 A1 1.75917 -0.00007 -0.00003 -0.00026 -0.00028 1.75889 A2 1.76791 -0.00003 -0.00007 -0.00024 -0.00031 1.76761 A3 2.05278 0.00006 0.00001 0.00036 0.00037 2.05314 A4 1.80349 0.00009 -0.00016 0.00066 0.00049 1.80398 A5 2.01311 -0.00003 0.00016 -0.00040 -0.00024 2.01287 A6 2.02610 -0.00002 0.00004 -0.00008 -0.00004 2.02606 A7 2.07399 0.00003 -0.00020 0.00020 0.00000 2.07399 A8 1.91265 -0.00001 0.00019 -0.00029 -0.00010 1.91255 A9 1.92964 0.00004 0.00005 0.00027 0.00032 1.92995 A10 1.91568 -0.00005 -0.00060 0.00004 -0.00055 1.91513 A11 1.86710 0.00004 0.00027 -0.00011 0.00016 1.86726 A12 1.85314 0.00012 0.00038 -0.00013 0.00025 1.85339 A13 2.04073 -0.00021 -0.00004 0.00010 0.00005 2.04078 A14 2.13440 0.00016 0.00009 -0.00006 0.00003 2.13443 A15 2.10805 0.00005 -0.00006 -0.00004 -0.00008 2.10797 A16 2.23333 0.00003 0.00002 -0.00004 -0.00002 2.23331 A17 2.01612 -0.00000 -0.00001 0.00010 0.00008 2.01621 A18 2.03332 -0.00003 -0.00001 -0.00006 -0.00006 2.03325 A19 2.08576 -0.00001 -0.00012 0.00009 -0.00002 2.08574 A20 2.06438 -0.00000 -0.00013 0.00008 -0.00005 2.06433 A21 1.90321 0.00005 0.00084 0.00019 0.00103 1.90424 A22 1.97929 -0.00017 0.00020 -0.00020 0.00001 1.97930 A23 1.87009 0.00006 -0.00058 0.00002 -0.00057 1.86952 A24 1.93664 0.00011 -0.00011 0.00008 -0.00003 1.93661 A25 1.89591 -0.00007 -0.00038 -0.00009 -0.00048 1.89543 A26 1.87576 0.00003 -0.00004 -0.00001 -0.00004 1.87572 A27 1.89453 -0.00002 -0.00049 0.00011 -0.00038 1.89415 A28 1.91994 0.00002 0.00027 0.00017 0.00045 1.92039 A29 1.91774 0.00003 -0.00020 0.00026 0.00004 1.91778 A30 1.94801 -0.00004 -0.00006 -0.00040 -0.00045 1.94756 A31 1.89125 0.00006 0.00040 0.00018 0.00058 1.89183 A32 1.89215 -0.00004 0.00006 -0.00031 -0.00024 1.89192 A33 1.95255 0.00016 -0.00004 -0.00037 -0.00039 1.95215 A34 1.86911 -0.00001 0.00093 -0.00017 0.00075 1.86986 A35 1.93134 -0.00009 -0.00113 0.00002 -0.00111 1.93022 A36 1.94036 -0.00010 -0.00022 0.00030 0.00011 1.94046 A37 1.88017 -0.00005 0.00038 0.00005 0.00045 1.88062 A38 1.88990 0.00008 -0.00000 0.00019 0.00019 1.89009 A39 1.84586 -0.00002 0.00010 0.00003 0.00013 1.84599 A40 1.89696 -0.00000 -0.00013 0.00004 -0.00009 1.89687 A41 1.92450 0.00004 -0.00000 0.00006 0.00006 1.92456 A42 1.93980 -0.00002 -0.00024 -0.00007 -0.00030 1.93950 A43 1.93066 0.00000 0.00020 0.00002 0.00022 1.93088 A44 1.92437 0.00001 0.00006 -0.00007 -0.00001 1.92436 A45 1.97427 -0.00011 -0.00027 0.00019 -0.00007 1.97420 A46 1.86135 -0.00004 0.00004 -0.00018 -0.00014 1.86121 A47 1.89538 0.00009 -0.00019 -0.00002 -0.00020 1.89518 A48 1.92357 0.00010 -0.00003 -0.00002 -0.00004 1.92353 A49 1.90936 -0.00001 0.00036 -0.00001 0.00035 1.90970 A50 1.89803 -0.00002 0.00007 0.00003 0.00010 1.89813 A51 1.94249 0.00012 -0.00046 0.00071 0.00024 1.94273 A52 1.94450 -0.00007 -0.00023 -0.00033 -0.00056 1.94394 A53 1.94206 0.00003 0.00073 -0.00018 0.00055 1.94260 A54 1.88538 -0.00006 -0.00007 -0.00044 -0.00051 1.88487 A55 1.86041 0.00001 0.00035 0.00007 0.00043 1.86084 A56 1.88560 -0.00003 -0.00031 0.00017 -0.00014 1.88546 A57 1.95146 -0.00002 -0.00035 0.00003 -0.00031 1.95115 A58 1.93549 0.00006 -0.00016 0.00038 0.00022 1.93571 A59 1.94761 -0.00001 0.00052 -0.00042 0.00010 1.94772 A60 1.88187 -0.00005 -0.00020 -0.00024 -0.00044 1.88144 A61 1.86316 0.00004 0.00020 0.00014 0.00034 1.86350 A62 1.88064 -0.00001 -0.00001 0.00010 0.00008 1.88073 A63 2.08983 0.00002 -0.00001 -0.00001 -0.00001 2.08982 A64 2.14024 -0.00002 -0.00005 -0.00003 -0.00007 2.14017 A65 2.05311 0.00001 0.00003 0.00004 0.00008 2.05319 A66 2.06741 -0.00006 -0.00018 0.00014 -0.00004 2.06736 A67 2.02912 0.00002 -0.00007 0.00002 -0.00004 2.02908 A68 2.18653 0.00004 0.00024 -0.00016 0.00008 2.18661 A69 2.14511 -0.00001 0.00005 -0.00006 -0.00001 2.14510 A70 2.17505 0.00001 -0.00002 0.00002 -0.00000 2.17505 A71 1.96302 -0.00001 -0.00003 0.00004 0.00001 1.96303 A72 2.16560 -0.00004 0.00013 -0.00011 0.00002 2.16562 A73 2.07436 0.00009 0.00002 0.00010 0.00012 2.07448 A74 2.04318 -0.00006 -0.00016 0.00002 -0.00014 2.04305 A75 2.05695 -0.00006 0.00006 -0.00008 -0.00001 2.05694 A76 2.14995 -0.00002 -0.00011 -0.00005 -0.00017 2.14978 A77 2.07627 0.00008 0.00005 0.00014 0.00018 2.07645 A78 2.13193 0.00002 -0.00002 0.00002 0.00001 2.13194 A79 2.07059 0.00002 0.00023 0.00001 0.00023 2.07082 A80 2.08059 -0.00005 -0.00021 -0.00002 -0.00023 2.08036 A81 2.09623 0.00044 0.00069 0.00029 0.00097 2.09721 A82 2.08333 -0.00034 -0.00060 -0.00015 -0.00075 2.08258 A83 2.10357 -0.00010 -0.00008 -0.00015 -0.00023 2.10334 A84 2.10954 0.00035 0.00056 0.00022 0.00079 2.11032 A85 2.10632 -0.00030 -0.00059 -0.00021 -0.00079 2.10553 A86 2.06722 -0.00005 0.00001 -0.00003 -0.00001 2.06722 A87 2.10964 0.00005 0.00008 0.00001 0.00010 2.10974 A88 2.09400 -0.00003 -0.00023 -0.00009 -0.00032 2.09368 A89 2.07754 -0.00002 0.00013 0.00009 0.00023 2.07777 A90 2.12788 0.00007 0.00010 0.00007 0.00018 2.12806 A91 2.03762 -0.00001 0.00005 0.00005 0.00010 2.03773 A92 2.11764 -0.00005 -0.00015 -0.00013 -0.00028 2.11735 D1 3.10520 0.00008 0.00157 0.00316 0.00473 3.10993 D2 -1.32605 0.00015 0.00137 0.00373 0.00509 -1.32095 D3 0.90149 0.00013 0.00138 0.00366 0.00504 0.90653 D4 -1.83932 -0.00023 0.00363 -0.00694 -0.00331 -1.84263 D5 2.62032 -0.00020 0.00375 -0.00678 -0.00303 2.61729 D6 0.39059 -0.00022 0.00372 -0.00692 -0.00321 0.38739 D7 2.70530 0.00009 0.00122 0.00180 0.00302 2.70832 D8 -1.76104 0.00003 0.00113 0.00163 0.00276 -1.75827 D9 0.46055 0.00006 0.00124 0.00158 0.00281 0.46336 D10 3.08770 0.00005 0.00082 0.00154 0.00236 3.09006 D11 -1.11133 0.00002 0.00053 0.00150 0.00202 -1.10931 D12 0.99993 0.00004 0.00051 0.00147 0.00199 1.00192 D13 1.62663 -0.00002 -0.00409 -0.00108 -0.00517 1.62145 D14 -0.54074 -0.00007 -0.00473 -0.00119 -0.00593 -0.54667 D15 -2.60759 -0.00005 -0.00444 -0.00107 -0.00551 -2.61310 D16 -3.04079 0.00007 0.00005 0.00243 0.00248 -3.03831 D17 -0.90476 0.00002 -0.00015 0.00211 0.00196 -0.90280 D18 1.17706 -0.00000 -0.00003 0.00200 0.00197 1.17903 D19 -0.90012 0.00004 0.00528 0.00062 0.00590 -0.89422 D20 -3.03028 0.00007 0.00489 0.00059 0.00551 -3.02477 D21 1.19656 0.00003 0.00501 0.00046 0.00545 1.20201 D22 -1.42493 -0.00004 0.00032 0.00043 0.00075 -1.42418 D23 0.69243 -0.00001 0.00016 0.00040 0.00056 0.69298 D24 2.73513 -0.00002 0.00017 0.00033 0.00050 2.73563 D25 1.71366 -0.00006 0.00024 0.00002 0.00026 1.71392 D26 -2.45216 -0.00004 0.00007 -0.00001 0.00006 -2.45210 D27 -0.40946 -0.00004 0.00009 -0.00008 0.00001 -0.40945 D28 0.12864 -0.00001 0.00001 0.00043 0.00044 0.12909 D29 -2.99617 -0.00001 0.00007 0.00032 0.00040 -2.99578 D30 -3.01000 0.00001 0.00010 0.00083 0.00093 -3.00907 D31 0.14837 0.00001 0.00015 0.00072 0.00088 0.14925 D32 2.99473 0.00000 -0.00025 -0.00061 -0.00086 2.99387 D33 -0.15380 -0.00001 -0.00114 0.00068 -0.00046 -0.15426 D34 -0.14998 -0.00002 -0.00034 -0.00103 -0.00137 -0.15134 D35 2.98468 -0.00003 -0.00122 0.00025 -0.00097 2.98371 D36 3.09058 0.00004 0.00039 0.00023 0.00061 3.09119 D37 -0.04736 -0.00002 -0.00012 -0.00011 -0.00022 -0.04758 D38 -0.01863 0.00004 0.00042 0.00019 0.00060 -0.01803 D39 3.12661 -0.00003 -0.00009 -0.00014 -0.00023 3.12638 D40 -3.12374 -0.00001 0.00004 0.00003 0.00007 -3.12367 D41 0.01341 0.00001 0.00023 0.00009 0.00032 0.01373 D42 -0.01480 0.00000 0.00001 0.00008 0.00008 -0.01472 D43 3.12235 0.00002 0.00020 0.00013 0.00033 3.12269 D44 -3.10566 -0.00004 -0.00058 -0.00021 -0.00080 -3.10646 D45 0.03217 0.00002 -0.00006 0.00013 0.00006 0.03223 D46 -3.10998 -0.00001 0.00016 -0.00027 -0.00011 -3.11008 D47 0.01319 -0.00002 0.00010 -0.00015 -0.00005 0.01314 D48 -0.03597 -0.00001 -0.00020 -0.00051 -0.00071 -0.03667 D49 3.11549 -0.00001 -0.00005 -0.00070 -0.00074 3.11475 D50 0.03599 0.00000 0.00000 0.00017 0.00017 0.03617 D51 -3.09318 0.00001 0.00045 -0.00031 0.00014 -3.09304 D52 3.13015 0.00001 -0.00085 -0.00059 -0.00143 3.12871 D53 1.01126 0.00003 -0.00084 -0.00062 -0.00146 1.00980 D54 -1.07101 0.00007 -0.00117 -0.00011 -0.00127 -1.07227 D55 -0.96074 -0.00010 -0.00004 -0.00065 -0.00070 -0.96143 D56 -3.07963 -0.00008 -0.00004 -0.00068 -0.00072 -3.08035 D57 1.12130 -0.00004 -0.00036 -0.00017 -0.00053 1.12077 D58 1.09759 -0.00004 -0.00038 -0.00067 -0.00106 1.09653 D59 -1.02130 -0.00003 -0.00038 -0.00070 -0.00109 -1.02239 D60 -3.10357 0.00001 -0.00070 -0.00019 -0.00089 -3.10446 D61 -2.86705 -0.00005 0.00062 0.00062 0.00124 -2.86581 D62 -0.77826 -0.00002 0.00165 0.00035 0.00201 -0.77626 D63 1.28979 -0.00001 0.00178 0.00079 0.00257 1.29236 D64 1.26705 -0.00007 -0.00055 0.00045 -0.00010 1.26694 D65 -2.92735 -0.00004 0.00047 0.00018 0.00066 -2.92669 D66 -0.85930 -0.00003 0.00060 0.00062 0.00122 -0.85807 D67 -0.80348 -0.00006 -0.00000 0.00052 0.00052 -0.80296 D68 1.28531 -0.00003 0.00102 0.00025 0.00128 1.28659 D69 -2.92982 -0.00002 0.00115 0.00069 0.00185 -2.92798 D70 0.97719 -0.00002 -0.00058 -0.00226 -0.00285 0.97434 D71 -1.07849 0.00001 -0.00036 -0.00228 -0.00265 -1.08114 D72 3.06090 0.00002 -0.00042 -0.00216 -0.00258 3.05832 D73 3.08127 -0.00006 -0.00105 -0.00227 -0.00331 3.07796 D74 1.02560 -0.00003 -0.00083 -0.00229 -0.00312 1.02248 D75 -1.11820 -0.00002 -0.00088 -0.00217 -0.00305 -1.12124 D76 -1.12018 -0.00004 -0.00053 -0.00249 -0.00302 -1.12320 D77 3.10733 -0.00001 -0.00031 -0.00251 -0.00283 3.10450 D78 0.96353 -0.00000 -0.00037 -0.00239 -0.00276 0.96078 D79 -1.72410 -0.00001 -0.00048 -0.00092 -0.00141 -1.72551 D80 2.47721 0.00005 -0.00035 -0.00080 -0.00115 2.47606 D81 0.39115 0.00002 -0.00064 -0.00082 -0.00147 0.38967 D82 2.42131 -0.00014 -0.00096 -0.00053 -0.00148 2.41983 D83 0.33944 -0.00008 -0.00082 -0.00041 -0.00123 0.33821 D84 -1.74663 -0.00011 -0.00111 -0.00043 -0.00155 -1.74817 D85 0.35913 -0.00008 -0.00132 -0.00089 -0.00221 0.35692 D86 -1.72274 -0.00002 -0.00119 -0.00077 -0.00196 -1.72470 D87 2.47438 -0.00005 -0.00148 -0.00079 -0.00227 2.47210 D88 1.01255 0.00007 0.01116 0.00123 0.01239 1.02494 D89 -2.11768 0.00004 0.01104 0.00188 0.01291 -2.10477 D90 3.11803 0.00004 0.01059 0.00093 0.01152 3.12955 D91 -0.01220 -0.00000 0.01046 0.00158 0.01204 -0.00016 D92 -1.05968 -0.00003 0.01054 0.00079 0.01133 -1.04835 D93 2.09327 -0.00007 0.01041 0.00144 0.01186 2.10513 D94 -0.99635 -0.00014 -0.01907 0.00012 -0.01895 -1.01530 D95 2.12945 -0.00011 -0.01931 -0.00064 -0.01994 2.10951 D96 -3.09730 -0.00010 -0.01847 0.00014 -0.01833 -3.11563 D97 0.02850 -0.00007 -0.01870 -0.00062 -0.01933 0.00917 D98 1.08909 -0.00012 -0.01870 0.00004 -0.01866 1.07044 D99 -2.06830 -0.00009 -0.01893 -0.00072 -0.01965 -2.08795 D100 -0.05503 0.00001 0.00012 0.00007 0.00019 -0.05485 D101 3.07685 0.00001 -0.00003 0.00025 0.00022 3.07708 D102 3.10463 0.00001 0.00018 -0.00005 0.00014 3.10476 D103 -0.04667 0.00001 0.00004 0.00014 0.00017 -0.04650 D104 0.01733 0.00001 -0.00013 0.00014 0.00001 0.01734 D105 -3.11508 0.00001 0.00001 -0.00004 -0.00003 -3.11511 D106 -3.11974 -0.00001 -0.00033 0.00008 -0.00025 -3.11998 D107 0.03104 -0.00001 -0.00019 -0.00009 -0.00028 0.03076 D108 0.05515 0.00001 0.00026 0.00058 0.00084 0.05600 D109 -3.09893 -0.00000 -0.00018 0.00107 0.00088 -3.09804 D110 -3.07981 0.00002 0.00112 -0.00064 0.00047 -3.07934 D111 0.04930 0.00001 0.00067 -0.00016 0.00051 0.04981 D112 3.10830 0.00000 0.00042 -0.00093 -0.00051 3.10779 D113 -0.10190 0.00001 0.00031 -0.00067 -0.00036 -0.10226 D114 -0.04030 -0.00001 -0.00048 0.00036 -0.00011 -0.04041 D115 3.03268 -0.00000 -0.00059 0.00063 0.00004 3.03272 D116 3.10960 -0.00002 -0.00060 -0.00004 -0.00064 3.10896 D117 -0.02234 -0.00001 -0.00060 0.00013 -0.00047 -0.02281 D118 -0.01995 -0.00001 -0.00017 -0.00051 -0.00068 -0.02063 D119 3.13130 -0.00000 -0.00017 -0.00034 -0.00051 3.13079 D120 0.02454 -0.00002 0.00036 -0.00082 -0.00046 0.02408 D121 -3.10161 -0.00004 0.00059 -0.00008 0.00052 -3.10108 D122 -3.12855 0.00002 0.00050 -0.00148 -0.00099 -3.12954 D123 0.02849 -0.00001 0.00073 -0.00074 -0.00001 0.02848 D124 3.13148 0.00005 -0.00011 -0.00057 -0.00067 3.13081 D125 0.05786 0.00004 0.00003 -0.00082 -0.00079 0.05706 D126 0.00129 0.00000 -0.00023 0.00008 -0.00015 0.00115 D127 -3.07233 0.00000 -0.00009 -0.00017 -0.00027 -3.07260 D128 3.13814 -0.00002 -0.00029 0.00169 0.00139 3.13953 D129 -0.01355 -0.00003 -0.00030 0.00151 0.00121 -0.01233 D130 -0.01887 0.00001 -0.00052 0.00095 0.00043 -0.01845 D131 3.11263 0.00000 -0.00052 0.00077 0.00025 3.11288 Item Value Threshold Converged? Maximum Force 0.000441 0.002500 YES RMS Force 0.000079 0.001667 YES Maximum Displacement 0.036599 0.010000 NO RMS Displacement 0.005148 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.590772 -0.417351 -0.308182 2 8 0 5.029088 -0.668930 -0.587912 3 8 0 7.222454 -0.826462 -1.734832 4 8 0 6.657535 1.193035 -0.319329 5 8 0 1.644148 0.694453 1.544478 6 8 0 2.652299 -2.005863 -0.691185 7 8 0 0.074448 -2.320115 0.080678 8 8 0 7.193722 -1.085068 0.865604 9 8 0 0.345356 3.987006 0.378671 10 8 0 -4.035361 4.213656 -0.870050 11 7 0 -2.076168 0.084072 0.599498 12 7 0 -1.853066 4.064007 -0.203991 13 7 0 -0.820676 2.025143 0.503404 14 7 0 -4.292443 1.436776 -0.448193 15 6 0 1.593033 -0.589514 0.949627 16 6 0 2.704149 -0.698336 -0.110385 17 6 0 0.209382 -0.930962 0.339675 18 6 0 4.078540 -0.449991 0.492032 19 6 0 -0.931204 -0.534745 1.292729 20 6 0 -4.532225 -4.205128 0.176136 21 6 0 -6.909222 -2.695922 -0.736745 22 6 0 -0.702279 3.380651 0.241463 23 6 0 -1.971960 1.423425 0.296282 24 6 0 -3.107126 3.538075 -0.469986 25 6 0 -3.175568 2.063694 -0.214805 26 6 0 -3.213822 -0.636174 0.256460 27 6 0 -4.332302 0.086334 -0.241684 28 6 0 -4.479776 -2.703036 0.052462 29 6 0 -5.623213 -1.980810 -0.402212 30 6 0 -3.302996 -2.033884 0.372149 31 6 0 -5.520721 -0.610383 -0.548728 32 1 0 7.415108 1.507048 0.201774 33 1 0 7.659553 -1.690987 -1.661501 34 1 0 1.038890 1.304266 1.069214 35 1 0 3.417417 -2.083222 -1.285006 36 1 0 0.862655 -2.578877 -0.434762 37 1 0 -1.733692 5.057191 -0.372773 38 1 0 1.793310 -1.322047 1.743780 39 1 0 2.521292 0.063265 -0.885129 40 1 0 0.099969 -0.350858 -0.590655 41 1 0 4.291281 -1.161554 1.295973 42 1 0 4.156698 0.573836 0.862914 43 1 0 -0.576891 0.193699 2.021474 44 1 0 -1.282876 -1.417982 1.823226 45 1 0 -4.769937 -4.676404 -0.785868 46 1 0 -3.578301 -4.609845 0.523842 47 1 0 -5.312082 -4.520163 0.881193 48 1 0 -6.763086 -3.453195 -1.517243 49 1 0 -7.666342 -1.991565 -1.092030 50 1 0 -7.320739 -3.217130 0.137135 51 1 0 -2.429740 -2.610314 0.652876 52 1 0 -6.353248 -0.018328 -0.916550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2169373 0.0594992 0.0487178 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.7780699099 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94017430 A.U. after 9 cycles Convg = 0.8420D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000243156 RMS 0.000053286 Step number 29 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.95D+00 RLast= 5.98D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00154 0.00173 0.00211 0.00314 0.00491 Eigenvalues --- 0.00620 0.01056 0.01241 0.01366 0.01440 Eigenvalues --- 0.01484 0.01606 0.01806 0.01848 0.01910 Eigenvalues --- 0.01933 0.01943 0.01984 0.02087 0.02102 Eigenvalues --- 0.02128 0.02361 0.02511 0.02543 0.02592 Eigenvalues --- 0.02653 0.02770 0.02810 0.02887 0.03350 Eigenvalues --- 0.04399 0.04457 0.04559 0.04735 0.04931 Eigenvalues --- 0.05177 0.05367 0.05439 0.05555 0.05583 Eigenvalues --- 0.05696 0.06074 0.06901 0.07148 0.07173 Eigenvalues --- 0.07241 0.07272 0.07318 0.07371 0.07863 Eigenvalues --- 0.09804 0.11560 0.13362 0.13668 0.14074 Eigenvalues --- 0.14285 0.15549 0.15797 0.15949 0.15979 Eigenvalues --- 0.15990 0.15997 0.15999 0.16005 0.16013 Eigenvalues --- 0.16023 0.16108 0.16185 0.16315 0.16747 Eigenvalues --- 0.17466 0.17982 0.18383 0.18522 0.20405 Eigenvalues --- 0.21200 0.21818 0.22113 0.22316 0.23037 Eigenvalues --- 0.23437 0.23783 0.24116 0.24401 0.24701 Eigenvalues --- 0.24878 0.24994 0.25014 0.25038 0.25066 Eigenvalues --- 0.25143 0.25259 0.26194 0.26983 0.27603 Eigenvalues --- 0.28134 0.29317 0.29390 0.33501 0.33956 Eigenvalues --- 0.34188 0.34257 0.34284 0.34340 0.34382 Eigenvalues --- 0.34498 0.34556 0.34578 0.34613 0.34748 Eigenvalues --- 0.35089 0.35283 0.35357 0.37369 0.39685 Eigenvalues --- 0.40099 0.40654 0.41254 0.41644 0.41861 Eigenvalues --- 0.42526 0.43233 0.43440 0.43723 0.44195 Eigenvalues --- 0.44891 0.46075 0.47841 0.49410 0.50896 Eigenvalues --- 0.51403 0.52204 0.52800 0.53935 0.57136 Eigenvalues --- 0.58499 0.61129 0.61419 0.63499 0.64821 Eigenvalues --- 0.66298 0.67319 0.72672 0.77187 0.82047 Eigenvalues --- 0.94647 0.95755 0.96410 0.99922 1.02758 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.10668 -0.72583 -0.41488 -0.09490 0.07799 DIIS coeff's: -0.08075 0.21259 -0.01456 -0.03455 0.01270 DIIS coeff's: -0.01810 0.04939 -0.10593 0.04837 -0.01342 DIIS coeff's: 0.00580 -0.01723 0.00381 0.00068 0.00303 DIIS coeff's: -0.00088 Cosine: 0.689 > 0.500 Length: 1.317 GDIIS step was calculated using 21 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00726546 RMS(Int)= 0.00004558 Iteration 2 RMS(Cart)= 0.00005218 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03558 -0.00005 -0.00012 -0.00014 -0.00026 3.03532 R2 3.04810 -0.00001 0.00020 0.00007 0.00027 3.04837 R3 3.04587 0.00002 0.00045 0.00014 0.00059 3.04647 R4 2.79473 0.00000 0.00021 -0.00001 0.00020 2.79493 R5 2.75003 -0.00009 -0.00013 -0.00012 -0.00025 2.74977 R6 1.83589 -0.00001 -0.00010 0.00003 -0.00007 1.83582 R7 1.83612 -0.00002 -0.00014 0.00002 -0.00011 1.83601 R8 2.67584 -0.00006 0.00011 -0.00027 -0.00016 2.67567 R9 1.85548 0.00011 -0.00004 0.00010 0.00005 1.85553 R10 2.70544 -0.00011 -0.00106 -0.00017 -0.00123 2.70421 R11 1.83606 0.00002 -0.00007 0.00009 0.00002 1.83608 R12 2.68250 -0.00000 0.00118 -0.00020 0.00098 2.68348 R13 1.84566 0.00006 -0.00054 0.00024 -0.00030 1.84536 R14 2.30208 0.00005 0.00038 -0.00001 0.00038 2.30246 R15 2.29746 0.00001 0.00010 -0.00002 0.00008 2.29754 R16 2.78659 -0.00005 0.00033 -0.00008 0.00026 2.78685 R17 2.60252 -0.00013 -0.00011 -0.00017 -0.00028 2.60224 R18 2.62576 0.00007 0.00031 0.00004 0.00035 2.62611 R19 2.66559 -0.00008 -0.00019 -0.00009 -0.00028 2.66531 R20 2.61850 0.00004 0.00008 0.00006 0.00014 2.61864 R21 1.91707 0.00001 -0.00000 0.00003 0.00003 1.91710 R22 2.61850 -0.00009 -0.00063 -0.00008 -0.00072 2.61779 R23 2.48585 0.00007 0.00004 0.00004 0.00008 2.48593 R24 2.46021 0.00001 0.00010 -0.00001 0.00009 2.46030 R25 2.58273 -0.00002 -0.00018 -0.00000 -0.00019 2.58254 R26 2.90922 -0.00001 -0.00023 -0.00006 -0.00029 2.90894 R27 2.92945 0.00008 0.00048 -0.00017 0.00031 2.92976 R28 2.07646 0.00003 -0.00006 -0.00005 -0.00010 2.07635 R29 2.87433 0.00004 0.00040 0.00014 0.00053 2.87486 R30 2.08188 0.00003 0.00015 0.00012 0.00027 2.08215 R31 2.90688 -0.00004 0.00018 -0.00039 -0.00021 2.90668 R32 2.08214 0.00003 -0.00048 0.00018 -0.00030 2.08184 R33 2.06828 0.00002 0.00012 0.00001 0.00013 2.06842 R34 2.06308 -0.00003 -0.00006 -0.00007 -0.00013 2.06295 R35 2.05905 -0.00001 0.00001 -0.00003 -0.00001 2.05904 R36 2.05729 -0.00003 -0.00013 0.00008 -0.00005 2.05724 R37 2.84987 0.00002 0.00022 -0.00022 -0.00000 2.84987 R38 2.07359 -0.00003 0.00006 0.00006 0.00012 2.07371 R39 2.06549 0.00002 -0.00001 -0.00000 -0.00001 2.06548 R40 2.07399 -0.00003 0.00016 -0.00004 0.00012 2.07411 R41 2.85162 0.00002 0.00007 -0.00008 -0.00001 2.85161 R42 2.07353 -0.00003 -0.00003 0.00006 0.00003 2.07357 R43 2.06627 0.00001 0.00002 -0.00013 -0.00011 2.06616 R44 2.07411 -0.00002 -0.00001 0.00008 0.00007 2.07418 R45 2.75137 0.00002 0.00008 0.00009 0.00016 2.75153 R46 2.83056 -0.00008 -0.00007 -0.00014 -0.00020 2.83035 R47 2.68658 -0.00004 -0.00006 -0.00018 -0.00024 2.68634 R48 2.65567 -0.00003 0.00033 -0.00003 0.00030 2.65597 R49 2.66715 0.00001 0.00037 0.00005 0.00042 2.66757 R50 2.69628 0.00008 0.00046 -0.00019 0.00027 2.69655 R51 2.62854 -0.00001 -0.00044 0.00005 -0.00038 2.62815 R52 2.61168 -0.00001 -0.00041 -0.00001 -0.00042 2.61126 R53 2.04724 -0.00001 0.00017 -0.00008 0.00009 2.04733 R54 2.05183 0.00001 0.00007 0.00000 0.00007 2.05190 A1 1.75889 -0.00004 -0.00066 -0.00045 -0.00111 1.75778 A2 1.76761 -0.00004 -0.00089 -0.00048 -0.00137 1.76623 A3 2.05314 0.00005 0.00101 0.00068 0.00170 2.05484 A4 1.80398 0.00008 0.00149 0.00110 0.00260 1.80657 A5 2.01287 -0.00004 -0.00085 -0.00070 -0.00155 2.01132 A6 2.02606 -0.00001 -0.00010 -0.00011 -0.00020 2.02586 A7 2.07399 0.00006 0.00008 0.00056 0.00063 2.07463 A8 1.91255 -0.00002 -0.00104 -0.00043 -0.00148 1.91107 A9 1.92995 0.00001 0.00032 0.00019 0.00051 1.93046 A10 1.91513 0.00004 -0.00100 0.00031 -0.00070 1.91443 A11 1.86726 0.00006 0.00058 -0.00005 0.00053 1.86779 A12 1.85339 0.00007 0.00024 -0.00054 -0.00030 1.85309 A13 2.04078 -0.00006 0.00014 0.00011 0.00025 2.04103 A14 2.13443 0.00004 0.00005 -0.00011 -0.00006 2.13437 A15 2.10797 0.00002 -0.00021 0.00000 -0.00020 2.10777 A16 2.23331 0.00002 -0.00003 -0.00001 -0.00004 2.23326 A17 2.01621 -0.00000 0.00019 0.00005 0.00024 2.01645 A18 2.03325 -0.00001 -0.00015 -0.00004 -0.00019 2.03306 A19 2.08574 0.00002 -0.00003 0.00005 0.00003 2.08577 A20 2.06433 -0.00000 -0.00005 -0.00001 -0.00006 2.06427 A21 1.90424 -0.00007 0.00169 -0.00002 0.00167 1.90591 A22 1.97930 -0.00015 0.00085 -0.00037 0.00048 1.97978 A23 1.86952 0.00007 -0.00154 0.00049 -0.00104 1.86848 A24 1.93661 0.00022 -0.00018 -0.00010 -0.00029 1.93632 A25 1.89543 -0.00008 -0.00050 -0.00022 -0.00072 1.89471 A26 1.87572 -0.00000 -0.00048 0.00025 -0.00023 1.87549 A27 1.89415 0.00004 -0.00057 -0.00021 -0.00078 1.89338 A28 1.92039 -0.00007 0.00068 -0.00020 0.00048 1.92087 A29 1.91778 0.00005 0.00019 0.00036 0.00055 1.91833 A30 1.94756 -0.00000 -0.00073 -0.00000 -0.00074 1.94683 A31 1.89183 0.00001 0.00078 0.00010 0.00088 1.89271 A32 1.89192 -0.00001 -0.00034 -0.00003 -0.00036 1.89155 A33 1.95215 0.00024 -0.00100 0.00037 -0.00062 1.95154 A34 1.86986 -0.00015 0.00027 -0.00015 0.00013 1.86999 A35 1.93022 -0.00003 -0.00149 0.00037 -0.00112 1.92910 A36 1.94046 -0.00006 0.00071 0.00016 0.00088 1.94134 A37 1.88062 -0.00006 0.00139 -0.00051 0.00088 1.88150 A38 1.89009 0.00006 0.00011 -0.00025 -0.00015 1.88993 A39 1.84599 -0.00005 0.00016 -0.00029 -0.00013 1.84586 A40 1.89687 0.00001 -0.00011 0.00019 0.00007 1.89695 A41 1.92456 0.00003 0.00007 -0.00000 0.00006 1.92462 A42 1.93950 0.00001 -0.00027 -0.00005 -0.00032 1.93918 A43 1.93088 -0.00000 0.00014 0.00019 0.00033 1.93121 A44 1.92436 -0.00001 0.00001 -0.00004 -0.00002 1.92434 A45 1.97420 -0.00008 -0.00023 -0.00001 -0.00024 1.97396 A46 1.86121 -0.00001 0.00008 -0.00006 0.00002 1.86123 A47 1.89518 0.00007 -0.00036 0.00008 -0.00028 1.89490 A48 1.92353 0.00007 0.00010 -0.00023 -0.00013 1.92340 A49 1.90970 -0.00004 0.00031 -0.00001 0.00031 1.91001 A50 1.89813 -0.00001 0.00010 0.00024 0.00034 1.89847 A51 1.94273 0.00003 0.00075 -0.00026 0.00048 1.94321 A52 1.94394 -0.00001 -0.00041 0.00027 -0.00015 1.94379 A53 1.94260 0.00001 -0.00028 -0.00021 -0.00049 1.94212 A54 1.88487 -0.00001 -0.00013 0.00008 -0.00007 1.88480 A55 1.86084 0.00000 0.00038 -0.00031 0.00007 1.86091 A56 1.88546 -0.00001 -0.00027 0.00043 0.00016 1.88562 A57 1.95115 -0.00005 -0.00024 0.00002 -0.00022 1.95093 A58 1.93571 -0.00001 0.00094 -0.00065 0.00029 1.93599 A59 1.94772 0.00003 -0.00126 0.00044 -0.00082 1.94690 A60 1.88144 0.00000 0.00003 0.00000 0.00002 1.88146 A61 1.86350 0.00001 0.00007 0.00006 0.00013 1.86363 A62 1.88073 0.00001 0.00051 0.00014 0.00065 1.88138 A63 2.08982 0.00001 -0.00001 -0.00003 -0.00003 2.08979 A64 2.14017 -0.00001 -0.00014 -0.00001 -0.00014 2.14003 A65 2.05319 -0.00000 0.00013 0.00003 0.00017 2.05336 A66 2.06736 0.00000 -0.00004 0.00007 0.00003 2.06740 A67 2.02908 0.00002 -0.00007 0.00005 -0.00002 2.02906 A68 2.18661 -0.00003 0.00010 -0.00013 -0.00002 2.18658 A69 2.14510 -0.00001 -0.00007 -0.00003 -0.00010 2.14499 A70 2.17505 0.00001 0.00005 0.00005 0.00009 2.17514 A71 1.96303 0.00000 0.00002 -0.00002 0.00001 1.96304 A72 2.16562 -0.00003 0.00001 -0.00012 -0.00010 2.16552 A73 2.07448 0.00004 0.00019 0.00004 0.00023 2.07471 A74 2.04305 -0.00001 -0.00021 0.00007 -0.00013 2.04292 A75 2.05694 -0.00004 -0.00009 -0.00007 -0.00015 2.05678 A76 2.14978 0.00001 -0.00043 0.00003 -0.00041 2.14937 A77 2.07645 0.00003 0.00052 0.00004 0.00056 2.07701 A78 2.13194 0.00003 0.00003 0.00010 0.00013 2.13207 A79 2.07082 -0.00000 0.00023 -0.00002 0.00020 2.07102 A80 2.08036 -0.00002 -0.00026 -0.00008 -0.00034 2.08002 A81 2.09721 0.00015 -0.00053 -0.00033 -0.00086 2.09634 A82 2.08258 -0.00011 0.00055 0.00039 0.00094 2.08352 A83 2.10334 -0.00004 -0.00002 -0.00006 -0.00007 2.10326 A84 2.11032 0.00007 -0.00164 -0.00020 -0.00184 2.10848 A85 2.10553 -0.00006 0.00124 0.00018 0.00142 2.10695 A86 2.06722 -0.00001 0.00040 0.00001 0.00041 2.06762 A87 2.10974 0.00002 -0.00042 0.00004 -0.00038 2.10936 A88 2.09368 0.00002 -0.00038 0.00012 -0.00026 2.09342 A89 2.07777 -0.00004 0.00079 -0.00015 0.00064 2.07841 A90 2.12806 0.00002 -0.00026 0.00006 -0.00020 2.12787 A91 2.03773 -0.00001 0.00053 -0.00016 0.00038 2.03810 A92 2.11735 -0.00001 -0.00028 0.00010 -0.00018 2.11718 D1 3.10993 0.00007 0.00573 0.00507 0.01079 3.12072 D2 -1.32095 0.00013 0.00689 0.00599 0.01288 -1.30807 D3 0.90653 0.00012 0.00671 0.00590 0.01261 0.91914 D4 -1.84263 -0.00023 -0.01818 -0.01088 -0.02906 -1.87170 D5 2.61729 -0.00020 -0.01743 -0.01052 -0.02795 2.58933 D6 0.38739 -0.00022 -0.01791 -0.01078 -0.02869 0.35870 D7 2.70832 0.00007 0.00304 0.00289 0.00594 2.71426 D8 -1.75827 0.00004 0.00248 0.00257 0.00504 -1.75323 D9 0.46336 0.00004 0.00250 0.00246 0.00496 0.46832 D10 3.09006 0.00003 0.00217 0.00295 0.00512 3.09518 D11 -1.10931 0.00003 0.00188 0.00283 0.00471 -1.10460 D12 1.00192 0.00005 0.00187 0.00290 0.00477 1.00669 D13 1.62145 0.00008 -0.01367 0.00137 -0.01230 1.60916 D14 -0.54667 -0.00005 -0.01531 0.00178 -0.01354 -0.56021 D15 -2.61310 -0.00001 -0.01421 0.00136 -0.01285 -2.62594 D16 -3.03831 0.00006 0.00618 0.00256 0.00874 -3.02957 D17 -0.90280 0.00003 0.00534 0.00230 0.00763 -0.89516 D18 1.17903 0.00000 0.00546 0.00236 0.00783 1.18685 D19 -0.89422 -0.00005 -0.00443 0.00141 -0.00302 -0.89724 D20 -3.02477 -0.00003 -0.00489 0.00108 -0.00381 -3.02858 D21 1.20201 0.00001 -0.00435 0.00127 -0.00309 1.19892 D22 -1.42418 -0.00005 0.00079 0.00022 0.00101 -1.42318 D23 0.69298 -0.00002 0.00083 -0.00012 0.00071 0.69370 D24 2.73563 -0.00000 0.00080 0.00017 0.00097 2.73660 D25 1.71392 -0.00007 -0.00051 0.00001 -0.00050 1.71342 D26 -2.45210 -0.00004 -0.00047 -0.00032 -0.00080 -2.45290 D27 -0.40945 -0.00002 -0.00050 -0.00003 -0.00053 -0.40999 D28 0.12909 -0.00002 0.00071 -0.00019 0.00052 0.12961 D29 -2.99578 -0.00000 0.00082 0.00037 0.00120 -2.99458 D30 -3.00907 -0.00000 0.00200 0.00001 0.00200 -3.00706 D31 0.14925 0.00001 0.00211 0.00057 0.00268 0.15193 D32 2.99387 0.00001 -0.00153 0.00007 -0.00146 2.99241 D33 -0.15426 -0.00001 -0.00175 0.00019 -0.00156 -0.15582 D34 -0.15134 -0.00001 -0.00288 -0.00014 -0.00302 -0.15436 D35 2.98371 -0.00002 -0.00311 -0.00002 -0.00312 2.98059 D36 3.09119 0.00000 0.00047 -0.00023 0.00024 3.09144 D37 -0.04758 0.00000 -0.00005 0.00020 0.00016 -0.04742 D38 -0.01803 -0.00000 0.00046 -0.00029 0.00016 -0.01787 D39 3.12638 -0.00000 -0.00006 0.00014 0.00008 3.12646 D40 -3.12367 -0.00000 0.00017 0.00005 0.00023 -3.12345 D41 0.01373 -0.00001 0.00025 -0.00031 -0.00007 0.01367 D42 -0.01472 0.00000 0.00020 0.00012 0.00031 -0.01441 D43 3.12269 -0.00000 0.00027 -0.00025 0.00002 3.12271 D44 -3.10646 0.00000 -0.00064 0.00050 -0.00014 -3.10660 D45 0.03223 0.00000 -0.00010 0.00005 -0.00005 0.03218 D46 -3.11008 0.00000 0.00013 0.00046 0.00060 -3.10948 D47 0.01314 -0.00001 0.00001 -0.00015 -0.00014 0.01299 D48 -0.03667 -0.00000 -0.00121 0.00020 -0.00101 -0.03768 D49 3.11475 -0.00000 -0.00132 0.00016 -0.00116 3.11359 D50 0.03617 0.00000 0.00037 0.00028 0.00065 0.03682 D51 -3.09304 0.00002 0.00103 0.00037 0.00140 -3.09165 D52 3.12871 -0.00005 -0.00106 -0.00051 -0.00157 3.12714 D53 1.00980 0.00002 -0.00107 -0.00011 -0.00118 1.00861 D54 -1.07227 0.00003 -0.00072 -0.00014 -0.00085 -1.07312 D55 -0.96143 -0.00014 0.00112 -0.00107 0.00005 -0.96138 D56 -3.08035 -0.00007 0.00111 -0.00067 0.00044 -3.07991 D57 1.12077 -0.00006 0.00147 -0.00070 0.00077 1.12154 D58 1.09653 -0.00006 0.00012 -0.00096 -0.00084 1.09569 D59 -1.02239 0.00001 0.00011 -0.00057 -0.00046 -1.02284 D60 -3.10446 0.00002 0.00047 -0.00059 -0.00013 -3.10458 D61 -2.86581 0.00002 0.00828 -0.00160 0.00668 -2.85913 D62 -0.77626 -0.00005 0.00844 -0.00142 0.00702 -0.76924 D63 1.29236 -0.00006 0.00982 -0.00195 0.00788 1.30024 D64 1.26694 0.00005 0.00556 -0.00122 0.00434 1.27128 D65 -2.92669 -0.00002 0.00572 -0.00104 0.00468 -2.92201 D66 -0.85807 -0.00002 0.00710 -0.00157 0.00554 -0.85254 D67 -0.80296 0.00002 0.00657 -0.00104 0.00552 -0.79744 D68 1.28659 -0.00005 0.00673 -0.00087 0.00586 1.29245 D69 -2.92798 -0.00005 0.00811 -0.00139 0.00672 -2.92126 D70 0.97434 -0.00000 -0.00231 0.00057 -0.00174 0.97260 D71 -1.08114 0.00000 -0.00213 0.00054 -0.00159 -1.08273 D72 3.05832 0.00000 -0.00206 0.00049 -0.00157 3.05675 D73 3.07796 -0.00001 -0.00305 0.00017 -0.00288 3.07508 D74 1.02248 -0.00000 -0.00287 0.00014 -0.00273 1.01975 D75 -1.12124 -0.00000 -0.00280 0.00009 -0.00271 -1.12395 D76 -1.12320 -0.00001 -0.00275 0.00027 -0.00248 -1.12568 D77 3.10450 -0.00000 -0.00257 0.00024 -0.00233 3.10218 D78 0.96078 -0.00000 -0.00249 0.00019 -0.00230 0.95847 D79 -1.72551 0.00006 -0.00369 0.00050 -0.00319 -1.72870 D80 2.47606 0.00007 -0.00371 0.00075 -0.00296 2.47310 D81 0.38967 0.00006 -0.00408 0.00060 -0.00349 0.38619 D82 2.41983 -0.00011 -0.00308 0.00004 -0.00304 2.41678 D83 0.33821 -0.00010 -0.00310 0.00029 -0.00282 0.33539 D84 -1.74817 -0.00010 -0.00347 0.00013 -0.00334 -1.75152 D85 0.35692 -0.00003 -0.00525 0.00072 -0.00453 0.35238 D86 -1.72470 -0.00002 -0.00527 0.00097 -0.00430 -1.72900 D87 2.47210 -0.00003 -0.00564 0.00081 -0.00483 2.46727 D88 1.02494 0.00000 -0.00556 0.00023 -0.00534 1.01960 D89 -2.10477 -0.00002 -0.00555 -0.00009 -0.00565 -2.11042 D90 3.12955 -0.00001 -0.00553 0.00034 -0.00519 3.12436 D91 -0.00016 -0.00003 -0.00553 0.00002 -0.00550 -0.00566 D92 -1.04835 -0.00003 -0.00635 0.00093 -0.00542 -1.05377 D93 2.10513 -0.00005 -0.00634 0.00061 -0.00573 2.09940 D94 -1.01530 -0.00008 0.00914 -0.00213 0.00702 -1.00828 D95 2.10951 -0.00007 0.00878 -0.00295 0.00582 2.11533 D96 -3.11563 -0.00005 0.00864 -0.00170 0.00694 -3.10869 D97 0.00917 -0.00004 0.00828 -0.00252 0.00575 0.01492 D98 1.07044 -0.00008 0.00820 -0.00173 0.00647 1.07690 D99 -2.08795 -0.00007 0.00784 -0.00256 0.00528 -2.08267 D100 -0.05485 -0.00001 -0.00001 -0.00063 -0.00064 -0.05549 D101 3.07708 -0.00001 0.00010 -0.00058 -0.00049 3.07659 D102 3.10476 0.00001 0.00011 -0.00002 0.00009 3.10485 D103 -0.04650 0.00001 0.00022 0.00002 0.00024 -0.04626 D104 0.01734 -0.00000 -0.00014 -0.00014 -0.00028 0.01706 D105 -3.11511 -0.00000 -0.00024 -0.00018 -0.00042 -3.11553 D106 -3.11998 0.00000 -0.00022 0.00023 0.00002 -3.11997 D107 0.03076 0.00000 -0.00032 0.00019 -0.00012 0.03063 D108 0.05600 -0.00000 0.00164 -0.00032 0.00132 0.05732 D109 -3.09804 -0.00002 0.00099 -0.00041 0.00058 -3.09746 D110 -3.07934 0.00001 0.00186 -0.00044 0.00142 -3.07792 D111 0.04981 -0.00000 0.00120 -0.00052 0.00068 0.05049 D112 3.10779 0.00001 -0.00031 -0.00000 -0.00031 3.10749 D113 -0.10226 0.00001 -0.00051 0.00013 -0.00038 -0.10264 D114 -0.04041 -0.00000 -0.00053 0.00012 -0.00041 -0.04082 D115 3.03272 -0.00001 -0.00074 0.00025 -0.00048 3.03224 D116 3.10896 -0.00001 -0.00182 0.00063 -0.00120 3.10776 D117 -0.02281 -0.00001 -0.00131 0.00007 -0.00124 -0.02404 D118 -0.02063 0.00000 -0.00119 0.00071 -0.00048 -0.02111 D119 3.13079 0.00000 -0.00067 0.00016 -0.00052 3.13027 D120 0.02408 -0.00002 -0.00013 -0.00109 -0.00121 0.02288 D121 -3.10108 -0.00003 0.00021 -0.00028 -0.00005 -3.10113 D122 -3.12954 0.00000 -0.00011 -0.00076 -0.00089 -3.13042 D123 0.02848 -0.00001 0.00023 0.00004 0.00027 0.02875 D124 3.13081 0.00003 -0.00024 0.00044 0.00023 3.13104 D125 0.05706 0.00003 0.00002 0.00030 0.00034 0.05740 D126 0.00115 0.00001 -0.00019 0.00012 -0.00008 0.00107 D127 -3.07260 0.00001 0.00006 -0.00002 0.00003 -3.07257 D128 3.13953 -0.00001 0.00087 0.00034 0.00120 3.14073 D129 -0.01233 -0.00001 0.00033 0.00092 0.00124 -0.01109 D130 -0.01845 0.00000 0.00048 -0.00047 0.00002 -0.01843 D131 3.11288 -0.00000 -0.00006 0.00011 0.00006 3.11294 Item Value Threshold Converged? Maximum Force 0.000243 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.055736 0.010000 NO RMS Displacement 0.007278 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.588249 -0.420519 -0.310711 2 8 0 5.025600 -0.665834 -0.589815 3 8 0 7.214135 -0.812083 -1.744979 4 8 0 6.654885 1.190172 -0.297807 5 8 0 1.641648 0.690407 1.551849 6 8 0 2.649482 -2.002475 -0.692414 7 8 0 0.073670 -2.324606 0.088224 8 8 0 7.195814 -1.105586 0.850768 9 8 0 0.352506 3.982058 0.377397 10 8 0 -4.027999 4.216255 -0.870856 11 7 0 -2.076291 0.084195 0.601359 12 7 0 -1.845869 4.062766 -0.204994 13 7 0 -0.817152 2.022719 0.503233 14 7 0 -4.290349 1.439884 -0.446935 15 6 0 1.592077 -0.591225 0.952056 16 6 0 2.701062 -0.696210 -0.110352 17 6 0 0.207820 -0.934239 0.343944 18 6 0 4.076104 -0.446813 0.490858 19 6 0 -0.932861 -0.536239 1.295964 20 6 0 -4.536717 -4.202482 0.171415 21 6 0 -6.909516 -2.692326 -0.739829 22 6 0 -0.696449 3.377497 0.240579 23 6 0 -1.969577 1.422879 0.296734 24 6 0 -3.101079 3.539058 -0.470347 25 6 0 -3.172295 2.065070 -0.214285 26 6 0 -3.214556 -0.634717 0.256802 27 6 0 -4.331976 0.089532 -0.240832 28 6 0 -4.481552 -2.700304 0.050008 29 6 0 -5.624428 -1.976307 -0.403716 30 6 0 -3.304415 -2.032687 0.370704 31 6 0 -5.521159 -0.605993 -0.548643 32 1 0 7.416812 1.496754 0.221257 33 1 0 7.672080 -1.666118 -1.676644 34 1 0 1.042891 1.303410 1.072417 35 1 0 3.417618 -2.081534 -1.282115 36 1 0 0.860253 -2.583098 -0.429522 37 1 0 -1.724824 5.055650 -0.374448 38 1 0 1.795477 -1.325587 1.743645 39 1 0 2.516420 0.066718 -0.883569 40 1 0 0.097174 -0.357541 -0.588170 41 1 0 4.289669 -1.158153 1.294875 42 1 0 4.154334 0.577062 0.861394 43 1 0 -0.577988 0.191941 2.024688 44 1 0 -1.286680 -1.418727 1.826222 45 1 0 -4.780597 -4.672087 -0.789933 46 1 0 -3.581854 -4.609765 0.513489 47 1 0 -5.313624 -4.516477 0.880281 48 1 0 -6.760626 -3.452999 -1.516517 49 1 0 -7.665215 -1.989467 -1.100875 50 1 0 -7.323477 -3.209742 0.135193 51 1 0 -2.431246 -2.609691 0.650707 52 1 0 -6.353530 -0.013154 -0.915664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2170080 0.0595325 0.0487508 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3322.1825649508 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94019080 A.U. after 10 cycles Convg = 0.4017D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000506448 RMS 0.000076097 Step number 30 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.78D+00 RLast= 6.94D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00161 0.00171 0.00214 0.00290 0.00379 Eigenvalues --- 0.00543 0.00819 0.01170 0.01351 0.01413 Eigenvalues --- 0.01442 0.01615 0.01687 0.01816 0.01910 Eigenvalues --- 0.01932 0.01940 0.01989 0.02065 0.02114 Eigenvalues --- 0.02137 0.02360 0.02512 0.02548 0.02590 Eigenvalues --- 0.02659 0.02770 0.02810 0.02889 0.03345 Eigenvalues --- 0.04399 0.04461 0.04556 0.04733 0.04946 Eigenvalues --- 0.05159 0.05370 0.05442 0.05573 0.05622 Eigenvalues --- 0.05715 0.06143 0.06901 0.07143 0.07178 Eigenvalues --- 0.07245 0.07273 0.07318 0.07389 0.07871 Eigenvalues --- 0.09821 0.11565 0.13347 0.13674 0.14068 Eigenvalues --- 0.14289 0.15551 0.15805 0.15955 0.15982 Eigenvalues --- 0.15984 0.15992 0.15999 0.16007 0.16013 Eigenvalues --- 0.16044 0.16184 0.16271 0.16345 0.16779 Eigenvalues --- 0.17471 0.17991 0.18436 0.18527 0.20473 Eigenvalues --- 0.21158 0.21836 0.22092 0.22284 0.23028 Eigenvalues --- 0.23417 0.23756 0.24112 0.24357 0.24720 Eigenvalues --- 0.24920 0.25000 0.25014 0.25032 0.25089 Eigenvalues --- 0.25196 0.25344 0.26180 0.27029 0.27619 Eigenvalues --- 0.28429 0.29351 0.30129 0.33504 0.33941 Eigenvalues --- 0.34188 0.34252 0.34289 0.34349 0.34379 Eigenvalues --- 0.34497 0.34563 0.34582 0.34702 0.34756 Eigenvalues --- 0.35084 0.35282 0.35375 0.37291 0.39651 Eigenvalues --- 0.40098 0.40892 0.41363 0.41700 0.42110 Eigenvalues --- 0.42792 0.43243 0.43463 0.43741 0.44234 Eigenvalues --- 0.44926 0.46256 0.48285 0.49514 0.51066 Eigenvalues --- 0.51457 0.52626 0.53583 0.53986 0.57138 Eigenvalues --- 0.58499 0.61353 0.61477 0.63531 0.65242 Eigenvalues --- 0.66300 0.67346 0.72982 0.77187 0.82556 Eigenvalues --- 0.94675 0.95760 0.96751 0.99923 1.03081 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.99140 -1.77102 -0.81636 0.51589 0.46711 DIIS coeff's: -0.14600 -0.18267 0.03631 -0.17808 0.19920 DIIS coeff's: -0.07330 -0.02434 -0.05195 0.14130 -0.08992 DIIS coeff's: 0.00671 0.00960 -0.01286 -0.01197 -0.00637 DIIS coeff's: 0.00506 -0.00773 Cosine: 0.836 > 0.500 Length: 1.401 GDIIS step was calculated using 22 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.01803235 RMS(Int)= 0.00026356 Iteration 2 RMS(Cart)= 0.00033787 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03532 -0.00011 -0.00062 -0.00019 -0.00081 3.03451 R2 3.04837 -0.00008 0.00025 0.00005 0.00030 3.04867 R3 3.04647 -0.00007 0.00066 0.00017 0.00084 3.04730 R4 2.79493 -0.00008 0.00027 -0.00000 0.00026 2.79520 R5 2.74977 -0.00003 -0.00041 -0.00002 -0.00044 2.74934 R6 1.83582 0.00002 -0.00006 0.00000 -0.00006 1.83576 R7 1.83601 0.00003 -0.00012 0.00002 -0.00010 1.83591 R8 2.67567 -0.00006 -0.00074 0.00034 -0.00041 2.67527 R9 1.85553 0.00006 0.00043 -0.00033 0.00010 1.85563 R10 2.70421 0.00013 -0.00170 0.00032 -0.00138 2.70284 R11 1.83608 0.00004 0.00010 0.00001 0.00010 1.83619 R12 2.68348 -0.00019 0.00110 -0.00044 0.00066 2.68415 R13 1.84536 0.00016 -0.00004 0.00015 0.00011 1.84546 R14 2.30246 -0.00011 0.00045 -0.00005 0.00039 2.30285 R15 2.29754 -0.00005 0.00008 -0.00002 0.00006 2.29760 R16 2.78685 -0.00005 0.00018 -0.00004 0.00014 2.78699 R17 2.60224 -0.00004 -0.00075 0.00015 -0.00060 2.60164 R18 2.62611 -0.00005 0.00061 -0.00008 0.00052 2.62663 R19 2.66531 -0.00001 -0.00052 0.00008 -0.00044 2.66487 R20 2.61864 0.00000 0.00025 -0.00002 0.00023 2.61887 R21 1.91710 -0.00001 0.00008 -0.00003 0.00005 1.91715 R22 2.61779 0.00010 -0.00094 0.00019 -0.00075 2.61704 R23 2.48593 0.00003 0.00019 -0.00002 0.00017 2.48610 R24 2.46030 -0.00003 0.00010 -0.00006 0.00005 2.46035 R25 2.58254 0.00003 -0.00018 0.00006 -0.00012 2.58243 R26 2.90894 0.00006 -0.00046 0.00024 -0.00021 2.90873 R27 2.92976 0.00008 0.00061 -0.00000 0.00061 2.93037 R28 2.07635 0.00002 -0.00025 0.00011 -0.00014 2.07621 R29 2.87486 -0.00003 0.00066 0.00006 0.00072 2.87558 R30 2.08215 -0.00002 0.00046 -0.00014 0.00032 2.08246 R31 2.90668 -0.00002 -0.00045 0.00006 -0.00039 2.90629 R32 2.08184 0.00008 -0.00012 0.00011 -0.00001 2.08183 R33 2.06842 0.00000 0.00019 0.00008 0.00028 2.06869 R34 2.06295 -0.00001 -0.00018 -0.00004 -0.00022 2.06273 R35 2.05904 -0.00000 -0.00005 0.00004 -0.00001 2.05903 R36 2.05724 -0.00001 -0.00009 0.00006 -0.00003 2.05720 R37 2.84987 0.00002 0.00027 -0.00015 0.00012 2.84999 R38 2.07371 -0.00010 0.00020 -0.00021 -0.00001 2.07370 R39 2.06548 0.00003 -0.00003 0.00008 0.00005 2.06552 R40 2.07411 -0.00005 -0.00011 -0.00011 -0.00022 2.07390 R41 2.85161 0.00005 0.00074 -0.00030 0.00045 2.85206 R42 2.07357 -0.00009 -0.00046 0.00043 -0.00003 2.07354 R43 2.06616 0.00006 -0.00004 0.00014 0.00009 2.06625 R44 2.07418 -0.00003 -0.00039 -0.00001 -0.00040 2.07378 R45 2.75153 0.00000 0.00028 0.00010 0.00038 2.75191 R46 2.83035 -0.00003 -0.00041 0.00001 -0.00041 2.82995 R47 2.68634 -0.00000 -0.00056 0.00028 -0.00029 2.68605 R48 2.65597 -0.00012 0.00009 -0.00025 -0.00016 2.65581 R49 2.66757 -0.00010 0.00028 -0.00016 0.00012 2.66768 R50 2.69655 0.00018 0.00085 -0.00036 0.00050 2.69705 R51 2.62815 0.00009 -0.00007 0.00014 0.00007 2.62822 R52 2.61126 0.00009 -0.00025 0.00016 -0.00009 2.61118 R53 2.04733 -0.00003 -0.00002 0.00009 0.00007 2.04740 R54 2.05190 -0.00001 0.00018 -0.00007 0.00011 2.05202 A1 1.75778 -0.00006 -0.00190 -0.00075 -0.00264 1.75514 A2 1.76623 -0.00001 -0.00193 -0.00069 -0.00261 1.76362 A3 2.05484 0.00006 0.00265 0.00103 0.00368 2.05852 A4 1.80657 0.00012 0.00442 0.00160 0.00602 1.81259 A5 2.01132 -0.00004 -0.00263 -0.00067 -0.00329 2.00803 A6 2.02586 -0.00006 -0.00044 -0.00047 -0.00090 2.02495 A7 2.07463 0.00007 0.00136 0.00043 0.00179 2.07642 A8 1.91107 -0.00002 -0.00202 -0.00078 -0.00281 1.90827 A9 1.93046 0.00000 0.00105 0.00004 0.00109 1.93156 A10 1.91443 0.00007 -0.00102 0.00020 -0.00083 1.91361 A11 1.86779 0.00003 0.00075 0.00017 0.00093 1.86872 A12 1.85309 0.00006 -0.00149 0.00035 -0.00114 1.85195 A13 2.04103 0.00002 0.00043 0.00011 0.00054 2.04157 A14 2.13437 -0.00004 -0.00021 -0.00009 -0.00030 2.13407 A15 2.10777 0.00002 -0.00021 -0.00001 -0.00024 2.10753 A16 2.23326 -0.00000 -0.00008 0.00001 -0.00008 2.23319 A17 2.01645 -0.00001 0.00035 -0.00004 0.00031 2.01676 A18 2.03306 0.00001 -0.00027 0.00004 -0.00023 2.03283 A19 2.08577 0.00002 0.00008 0.00005 0.00012 2.08589 A20 2.06427 0.00001 -0.00005 -0.00008 -0.00014 2.06413 A21 1.90591 -0.00011 0.00061 0.00028 0.00090 1.90681 A22 1.97978 -0.00009 0.00094 -0.00035 0.00057 1.98035 A23 1.86848 0.00008 -0.00025 -0.00033 -0.00056 1.86792 A24 1.93632 0.00019 -0.00052 0.00037 -0.00015 1.93617 A25 1.89471 -0.00004 -0.00009 -0.00012 -0.00019 1.89452 A26 1.87549 -0.00002 -0.00077 0.00013 -0.00065 1.87484 A27 1.89338 0.00008 -0.00012 0.00032 0.00020 1.89358 A28 1.92087 -0.00012 0.00037 -0.00004 0.00032 1.92119 A29 1.91833 0.00002 0.00099 -0.00056 0.00045 1.91878 A30 1.94683 0.00004 -0.00125 0.00041 -0.00086 1.94597 A31 1.89271 -0.00004 0.00059 -0.00028 0.00030 1.89301 A32 1.89155 0.00002 -0.00052 0.00013 -0.00040 1.89115 A33 1.95154 0.00020 -0.00105 0.00043 -0.00064 1.95090 A34 1.86999 -0.00015 -0.00125 0.00014 -0.00110 1.86888 A35 1.92910 0.00001 -0.00043 0.00051 0.00010 1.92920 A36 1.94134 -0.00003 0.00163 -0.00046 0.00112 1.94246 A37 1.88150 -0.00008 0.00110 -0.00058 0.00049 1.88199 A38 1.88993 0.00005 0.00009 -0.00004 0.00005 1.88999 A39 1.84586 -0.00001 -0.00012 0.00014 0.00002 1.84588 A40 1.89695 0.00001 -0.00004 0.00000 -0.00003 1.89691 A41 1.92462 0.00000 0.00036 -0.00063 -0.00027 1.92435 A42 1.93918 0.00000 -0.00080 -0.00015 -0.00095 1.93823 A43 1.93121 0.00000 0.00051 0.00035 0.00086 1.93207 A44 1.92434 0.00000 0.00009 0.00026 0.00034 1.92468 A45 1.97396 -0.00001 -0.00012 0.00018 0.00006 1.97402 A46 1.86123 -0.00000 0.00013 -0.00007 0.00004 1.86128 A47 1.89490 0.00003 -0.00051 0.00010 -0.00041 1.89449 A48 1.92340 0.00004 0.00006 0.00000 0.00006 1.92346 A49 1.91001 -0.00005 0.00009 -0.00013 -0.00004 1.90997 A50 1.89847 -0.00000 0.00038 -0.00009 0.00029 1.89876 A51 1.94321 -0.00001 0.00070 -0.00049 0.00022 1.94343 A52 1.94379 0.00000 -0.00061 0.00027 -0.00034 1.94345 A53 1.94212 0.00006 0.00000 0.00025 0.00025 1.94237 A54 1.88480 -0.00000 -0.00073 0.00055 -0.00018 1.88462 A55 1.86091 0.00000 0.00030 -0.00007 0.00022 1.86113 A56 1.88562 -0.00005 0.00035 -0.00052 -0.00016 1.88546 A57 1.95093 -0.00003 -0.00013 -0.00062 -0.00074 1.95018 A58 1.93599 -0.00002 -0.00052 0.00039 -0.00014 1.93585 A59 1.94690 0.00014 0.00026 0.00047 0.00073 1.94763 A60 1.88146 -0.00000 -0.00083 0.00036 -0.00047 1.88099 A61 1.86363 -0.00002 0.00085 -0.00056 0.00029 1.86393 A62 1.88138 -0.00007 0.00041 -0.00007 0.00033 1.88171 A63 2.08979 0.00002 0.00005 -0.00007 -0.00004 2.08974 A64 2.14003 0.00001 -0.00027 0.00013 -0.00016 2.13987 A65 2.05336 -0.00003 0.00028 -0.00006 0.00021 2.05357 A66 2.06740 0.00003 0.00011 0.00007 0.00019 2.06758 A67 2.02906 0.00001 0.00007 0.00002 0.00007 2.02913 A68 2.18658 -0.00005 -0.00019 -0.00008 -0.00027 2.18632 A69 2.14499 -0.00001 -0.00015 -0.00002 -0.00017 2.14482 A70 2.17514 -0.00000 0.00013 0.00002 0.00014 2.17528 A71 1.96304 0.00001 0.00002 0.00001 0.00003 1.96307 A72 2.16552 -0.00002 -0.00030 0.00015 -0.00016 2.16536 A73 2.07471 -0.00002 0.00038 -0.00019 0.00018 2.07490 A74 2.04292 0.00004 -0.00007 0.00005 -0.00003 2.04289 A75 2.05678 -0.00001 -0.00030 0.00010 -0.00021 2.05657 A76 2.14937 0.00004 -0.00021 -0.00002 -0.00022 2.14915 A77 2.07701 -0.00004 0.00051 -0.00008 0.00044 2.07745 A78 2.13207 -0.00001 0.00023 -0.00001 0.00021 2.13228 A79 2.07102 -0.00004 0.00030 -0.00014 0.00017 2.07119 A80 2.08002 0.00005 -0.00053 0.00015 -0.00038 2.07964 A81 2.09634 0.00042 0.00106 0.00012 0.00117 2.09751 A82 2.08352 -0.00037 -0.00047 -0.00038 -0.00085 2.08267 A83 2.10326 -0.00005 -0.00055 0.00023 -0.00033 2.10294 A84 2.10848 0.00051 0.00072 0.00007 0.00079 2.10927 A85 2.10695 -0.00040 -0.00078 -0.00006 -0.00085 2.10609 A86 2.06762 -0.00010 0.00008 -0.00003 0.00004 2.06766 A87 2.10936 0.00008 0.00014 -0.00011 0.00002 2.10937 A88 2.09342 0.00002 -0.00020 -0.00001 -0.00022 2.09320 A89 2.07841 -0.00010 0.00011 0.00008 0.00018 2.07859 A90 2.12787 0.00006 0.00035 -0.00014 0.00021 2.12808 A91 2.03810 -0.00006 -0.00001 0.00006 0.00005 2.03815 A92 2.11718 0.00000 -0.00034 0.00007 -0.00026 2.11691 D1 3.12072 0.00003 0.01867 0.00582 0.02448 -3.13799 D2 -1.30807 0.00014 0.02232 0.00713 0.02945 -1.27862 D3 0.91914 0.00009 0.02190 0.00663 0.02854 0.94768 D4 -1.87170 -0.00018 -0.04548 -0.01362 -0.05911 -1.93080 D5 2.58933 -0.00018 -0.04401 -0.01308 -0.05708 2.53225 D6 0.35870 -0.00018 -0.04514 -0.01328 -0.05842 0.30028 D7 2.71426 0.00005 0.01032 0.00310 0.01343 2.72768 D8 -1.75323 0.00002 0.00890 0.00252 0.01142 -1.74182 D9 0.46832 0.00003 0.00871 0.00262 0.01133 0.47965 D10 3.09518 0.00004 0.00976 0.00447 0.01423 3.10941 D11 -1.10460 0.00004 0.00873 0.00437 0.01311 -1.09149 D12 1.00669 0.00005 0.00904 0.00430 0.01334 1.02003 D13 1.60916 0.00012 -0.01651 0.00354 -0.01297 1.59619 D14 -0.56021 0.00003 -0.01697 0.00309 -0.01387 -0.57407 D15 -2.62594 0.00005 -0.01637 0.00336 -0.01303 -2.63897 D16 -3.02957 -0.00001 0.01510 -0.00051 0.01459 -3.01498 D17 -0.89516 0.00002 0.01369 0.00017 0.01387 -0.88130 D18 1.18685 -0.00001 0.01390 -0.00004 0.01385 1.20071 D19 -0.89724 -0.00002 -0.01590 0.00132 -0.01455 -0.91179 D20 -3.02858 -0.00000 -0.01630 0.00153 -0.01482 -3.04340 D21 1.19892 0.00002 -0.01552 0.00122 -0.01429 1.18464 D22 -1.42318 -0.00006 0.00122 -0.00050 0.00072 -1.42245 D23 0.69370 -0.00002 0.00130 -0.00043 0.00087 0.69456 D24 2.73660 -0.00001 0.00154 -0.00052 0.00102 2.73763 D25 1.71342 -0.00005 -0.00106 0.00014 -0.00092 1.71250 D26 -2.45290 -0.00001 -0.00099 0.00021 -0.00078 -2.45367 D27 -0.40999 -0.00000 -0.00074 0.00012 -0.00062 -0.41061 D28 0.12961 -0.00001 0.00080 0.00009 0.00088 0.13049 D29 -2.99458 -0.00001 0.00195 -0.00054 0.00140 -2.99318 D30 -3.00706 -0.00002 0.00304 -0.00054 0.00250 -3.00456 D31 0.15193 -0.00002 0.00419 -0.00117 0.00302 0.15495 D32 2.99241 0.00002 -0.00206 0.00039 -0.00168 2.99073 D33 -0.15582 0.00001 -0.00185 0.00072 -0.00114 -0.15696 D34 -0.15436 0.00002 -0.00444 0.00106 -0.00338 -0.15775 D35 2.98059 0.00001 -0.00424 0.00139 -0.00284 2.97775 D36 3.09144 -0.00001 0.00033 0.00030 0.00063 3.09207 D37 -0.04742 0.00000 0.00010 -0.00029 -0.00018 -0.04761 D38 -0.01787 -0.00001 0.00030 0.00021 0.00051 -0.01735 D39 3.12646 0.00000 0.00007 -0.00037 -0.00030 3.12616 D40 -3.12345 -0.00001 0.00022 -0.00006 0.00016 -3.12329 D41 0.01367 -0.00000 0.00013 -0.00018 -0.00005 0.01361 D42 -0.01441 -0.00001 0.00026 0.00002 0.00028 -0.01413 D43 3.12271 -0.00000 0.00017 -0.00010 0.00007 3.12278 D44 -3.10660 0.00001 -0.00039 -0.00020 -0.00059 -3.10719 D45 0.03218 0.00000 -0.00016 0.00041 0.00025 0.03243 D46 -3.10948 -0.00000 0.00122 -0.00074 0.00048 -3.10900 D47 0.01299 -0.00000 -0.00004 -0.00005 -0.00008 0.01291 D48 -0.03768 0.00001 -0.00138 0.00025 -0.00113 -0.03881 D49 3.11359 0.00001 -0.00170 0.00053 -0.00117 3.11242 D50 0.03682 -0.00001 0.00113 -0.00039 0.00074 0.03756 D51 -3.09165 0.00000 0.00176 -0.00050 0.00126 -3.09039 D52 3.12714 -0.00004 0.00517 -0.00074 0.00442 3.13156 D53 1.00861 0.00003 0.00559 -0.00116 0.00442 1.01304 D54 -1.07312 0.00001 0.00665 -0.00139 0.00524 -1.06788 D55 -0.96138 -0.00010 0.00640 -0.00073 0.00569 -0.95569 D56 -3.07991 -0.00003 0.00683 -0.00114 0.00570 -3.07422 D57 1.12154 -0.00005 0.00789 -0.00137 0.00651 1.12805 D58 1.09569 -0.00004 0.00511 -0.00043 0.00469 1.10038 D59 -1.02284 0.00003 0.00554 -0.00084 0.00470 -1.01814 D60 -3.10458 0.00001 0.00660 -0.00108 0.00552 -3.09906 D61 -2.85913 0.00001 0.01258 -0.00223 0.01035 -2.84878 D62 -0.76924 -0.00007 0.01137 -0.00207 0.00928 -0.75995 D63 1.30024 -0.00008 0.01304 -0.00274 0.01030 1.31053 D64 1.27128 0.00008 0.01147 -0.00262 0.00886 1.28014 D65 -2.92201 0.00000 0.01026 -0.00246 0.00779 -2.91422 D66 -0.85254 -0.00000 0.01193 -0.00314 0.00880 -0.84373 D67 -0.79744 0.00004 0.01233 -0.00276 0.00957 -0.78788 D68 1.29245 -0.00004 0.01112 -0.00261 0.00850 1.30095 D69 -2.92126 -0.00005 0.01279 -0.00328 0.00951 -2.91175 D70 0.97260 -0.00003 -0.00473 0.00110 -0.00363 0.96897 D71 -1.08273 -0.00003 -0.00420 0.00109 -0.00311 -1.08584 D72 3.05675 -0.00003 -0.00410 0.00061 -0.00349 3.05327 D73 3.07508 0.00002 -0.00546 0.00174 -0.00372 3.07136 D74 1.01975 0.00002 -0.00492 0.00173 -0.00320 1.01655 D75 -1.12395 0.00002 -0.00483 0.00125 -0.00358 -1.12753 D76 -1.12568 0.00000 -0.00584 0.00172 -0.00413 -1.12981 D77 3.10218 0.00001 -0.00531 0.00171 -0.00360 3.09858 D78 0.95847 -0.00000 -0.00522 0.00124 -0.00398 0.95449 D79 -1.72870 0.00006 -0.00477 0.00075 -0.00401 -1.73271 D80 2.47310 0.00004 -0.00487 0.00072 -0.00415 2.46895 D81 0.38619 0.00006 -0.00545 0.00091 -0.00452 0.38166 D82 2.41678 -0.00006 -0.00359 0.00041 -0.00318 2.41360 D83 0.33539 -0.00008 -0.00369 0.00037 -0.00332 0.33207 D84 -1.75152 -0.00007 -0.00427 0.00057 -0.00370 -1.75521 D85 0.35238 0.00002 -0.00588 0.00142 -0.00447 0.34791 D86 -1.72900 0.00000 -0.00598 0.00138 -0.00461 -1.73361 D87 2.46727 0.00002 -0.00656 0.00157 -0.00499 2.46229 D88 1.01960 0.00002 0.00174 -0.00263 -0.00089 1.01871 D89 -2.11042 -0.00001 -0.00036 0.00038 0.00003 -2.11039 D90 3.12436 0.00001 0.00087 -0.00208 -0.00121 3.12315 D91 -0.00566 -0.00002 -0.00122 0.00093 -0.00029 -0.00595 D92 -1.05377 -0.00001 0.00090 -0.00238 -0.00148 -1.05525 D93 2.09940 -0.00004 -0.00120 0.00063 -0.00056 2.09883 D94 -1.00828 -0.00013 -0.02148 -0.00253 -0.02401 -1.03229 D95 2.11533 -0.00009 -0.02239 -0.00310 -0.02548 2.08984 D96 -3.10869 -0.00009 -0.01998 -0.00284 -0.02282 -3.13151 D97 0.01492 -0.00005 -0.02089 -0.00341 -0.02429 -0.00937 D98 1.07690 -0.00009 -0.02030 -0.00333 -0.02364 1.05327 D99 -2.08267 -0.00004 -0.02121 -0.00390 -0.02512 -2.10778 D100 -0.05549 -0.00000 -0.00125 0.00051 -0.00074 -0.05622 D101 3.07659 -0.00000 -0.00094 0.00024 -0.00070 3.07589 D102 3.10485 -0.00000 -0.00002 -0.00016 -0.00019 3.10466 D103 -0.04626 -0.00000 0.00029 -0.00044 -0.00015 -0.04641 D104 0.01706 0.00001 -0.00011 0.00013 0.00002 0.01708 D105 -3.11553 0.00001 -0.00040 0.00039 -0.00001 -3.11554 D106 -3.11997 0.00000 -0.00002 0.00026 0.00024 -3.11973 D107 0.03063 0.00001 -0.00031 0.00052 0.00020 0.03084 D108 0.05732 -0.00001 0.00172 -0.00025 0.00147 0.05879 D109 -3.09746 -0.00002 0.00109 -0.00014 0.00095 -3.09651 D110 -3.07792 -0.00000 0.00152 -0.00057 0.00095 -3.07697 D111 0.05049 -0.00001 0.00089 -0.00045 0.00044 0.05092 D112 3.10749 0.00002 -0.00072 0.00011 -0.00061 3.10687 D113 -0.10264 0.00001 -0.00023 -0.00074 -0.00096 -0.10360 D114 -0.04082 0.00000 -0.00051 0.00044 -0.00007 -0.04089 D115 3.03224 0.00000 -0.00002 -0.00040 -0.00041 3.03183 D116 3.10776 0.00000 -0.00130 0.00011 -0.00119 3.10657 D117 -0.02404 0.00000 -0.00160 0.00085 -0.00075 -0.02480 D118 -0.02111 0.00001 -0.00069 -0.00001 -0.00070 -0.02180 D119 3.13027 0.00001 -0.00099 0.00073 -0.00026 3.13001 D120 0.02288 0.00001 -0.00270 0.00200 -0.00070 0.02218 D121 -3.10113 -0.00003 -0.00182 0.00256 0.00075 -3.10038 D122 -3.13042 0.00003 -0.00058 -0.00105 -0.00163 -3.13205 D123 0.02875 -0.00001 0.00031 -0.00049 -0.00017 0.02858 D124 3.13104 0.00004 0.00200 -0.00299 -0.00099 3.13005 D125 0.05740 0.00004 0.00150 -0.00215 -0.00063 0.05677 D126 0.00107 0.00001 -0.00011 0.00003 -0.00008 0.00099 D127 -3.07257 0.00000 -0.00061 0.00087 0.00027 -3.07229 D128 3.14073 -0.00005 0.00098 0.00103 0.00200 -3.14045 D129 -0.01109 -0.00005 0.00129 0.00026 0.00154 -0.00954 D130 -0.01843 -0.00000 0.00009 0.00047 0.00057 -0.01786 D131 3.11294 -0.00000 0.00040 -0.00030 0.00011 3.11305 Item Value Threshold Converged? Maximum Force 0.000506 0.002500 YES RMS Force 0.000076 0.001667 YES Maximum Displacement 0.113618 0.010000 NO RMS Displacement 0.018076 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.587979 -0.428293 -0.313177 2 8 0 5.022788 -0.651461 -0.594158 3 8 0 7.200983 -0.771207 -1.765529 4 8 0 6.661259 1.180619 -0.233222 5 8 0 1.638017 0.691725 1.559948 6 8 0 2.646618 -1.983670 -0.704318 7 8 0 0.075863 -2.326128 0.098658 8 8 0 7.201326 -1.162671 0.814828 9 8 0 0.351547 3.981792 0.372952 10 8 0 -4.030001 4.214352 -0.871842 11 7 0 -2.076588 0.084281 0.603127 12 7 0 -1.847215 4.061550 -0.207873 13 7 0 -0.817690 2.022686 0.501261 14 7 0 -4.291676 1.438145 -0.445312 15 6 0 1.592462 -0.586786 0.953719 16 6 0 2.698602 -0.682684 -0.112345 17 6 0 0.207773 -0.934066 0.348193 18 6 0 4.074872 -0.436791 0.488462 19 6 0 -0.933456 -0.535484 1.298981 20 6 0 -4.530161 -4.205322 0.169243 21 6 0 -6.907045 -2.695740 -0.741890 22 6 0 -0.697529 3.376810 0.237079 23 6 0 -1.970192 1.422205 0.296489 24 6 0 -3.102756 3.537444 -0.471503 25 6 0 -3.173588 2.063879 -0.214156 26 6 0 -3.214151 -0.635793 0.257567 27 6 0 -4.332165 0.087819 -0.239224 28 6 0 -4.478586 -2.702804 0.049678 29 6 0 -5.622522 -1.979427 -0.403193 30 6 0 -3.302192 -2.033872 0.370520 31 6 0 -5.520782 -0.608905 -0.546787 32 1 0 7.433494 1.463457 0.283993 33 1 0 7.697225 -1.604899 -1.716520 34 1 0 1.044099 1.307141 1.077486 35 1 0 3.420410 -2.063200 -1.286607 36 1 0 0.856087 -2.581757 -0.430121 37 1 0 -1.726685 5.054353 -0.378313 38 1 0 1.801267 -1.323844 1.741282 39 1 0 2.512095 0.086705 -0.878923 40 1 0 0.095069 -0.361576 -0.586259 41 1 0 4.288293 -1.152764 1.288594 42 1 0 4.155006 0.585025 0.863897 43 1 0 -0.579200 0.193228 2.027466 44 1 0 -1.287846 -1.417681 1.829304 45 1 0 -4.773699 -4.674496 -0.792396 46 1 0 -3.573820 -4.610501 0.509762 47 1 0 -5.305223 -4.522225 0.878656 48 1 0 -6.761216 -3.437346 -1.537347 49 1 0 -7.670381 -1.989564 -1.079809 50 1 0 -7.309122 -3.235403 0.124932 51 1 0 -2.427978 -2.609805 0.649601 52 1 0 -6.354108 -0.016806 -0.913012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2170288 0.0595445 0.0487671 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3322.4154131654 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94022436 A.U. after 10 cycles Convg = 0.8949D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000322551 RMS 0.000069269 Step number 31 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.61D+00 RLast= 1.42D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00148 0.00160 0.00216 0.00254 0.00356 Eigenvalues --- 0.00534 0.00763 0.01158 0.01350 0.01392 Eigenvalues --- 0.01444 0.01619 0.01672 0.01816 0.01911 Eigenvalues --- 0.01933 0.01941 0.01988 0.02072 0.02122 Eigenvalues --- 0.02158 0.02362 0.02512 0.02579 0.02590 Eigenvalues --- 0.02670 0.02772 0.02810 0.02891 0.03347 Eigenvalues --- 0.04404 0.04460 0.04561 0.04751 0.04964 Eigenvalues --- 0.05174 0.05371 0.05456 0.05556 0.05635 Eigenvalues --- 0.05719 0.06176 0.06906 0.07153 0.07180 Eigenvalues --- 0.07249 0.07266 0.07322 0.07418 0.07988 Eigenvalues --- 0.09828 0.11570 0.13353 0.13682 0.14057 Eigenvalues --- 0.14304 0.15543 0.15805 0.15955 0.15978 Eigenvalues --- 0.15986 0.15991 0.15999 0.16007 0.16013 Eigenvalues --- 0.16048 0.16184 0.16252 0.16488 0.16999 Eigenvalues --- 0.17461 0.18035 0.18453 0.18482 0.20436 Eigenvalues --- 0.21109 0.21920 0.22103 0.22259 0.23042 Eigenvalues --- 0.23450 0.23749 0.24136 0.24324 0.24721 Eigenvalues --- 0.24970 0.25000 0.25017 0.25032 0.25101 Eigenvalues --- 0.25224 0.25476 0.26190 0.27013 0.27645 Eigenvalues --- 0.28368 0.29364 0.29562 0.33510 0.33957 Eigenvalues --- 0.34190 0.34252 0.34297 0.34357 0.34383 Eigenvalues --- 0.34500 0.34564 0.34580 0.34712 0.34763 Eigenvalues --- 0.35044 0.35290 0.35363 0.37296 0.39734 Eigenvalues --- 0.40210 0.40991 0.41336 0.41828 0.42191 Eigenvalues --- 0.43224 0.43421 0.43532 0.43794 0.44598 Eigenvalues --- 0.45072 0.45334 0.47369 0.49581 0.50921 Eigenvalues --- 0.51400 0.52613 0.52766 0.53956 0.57194 Eigenvalues --- 0.58528 0.61464 0.61662 0.63569 0.65198 Eigenvalues --- 0.66489 0.67365 0.73254 0.77188 0.82873 Eigenvalues --- 0.94723 0.95756 0.97085 0.99923 1.03308 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.22439 -1.34555 -1.54888 0.96370 1.01094 DIIS coeff's: -0.44180 -0.13703 0.54374 -0.31444 -0.05923 DIIS coeff's: 0.19338 -0.08438 -0.03093 -0.00122 0.24458 DIIS coeff's: -0.19027 0.03051 -0.05501 0.04797 -0.03819 DIIS coeff's: -0.00758 -0.00025 -0.00443 Cosine: 0.807 > 0.500 Length: 1.863 GDIIS step was calculated using 23 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.01485869 RMS(Int)= 0.00015263 Iteration 2 RMS(Cart)= 0.00019983 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03451 -0.00015 -0.00038 -0.00041 -0.00078 3.03373 R2 3.04867 -0.00013 0.00038 -0.00018 0.00020 3.04887 R3 3.04730 -0.00012 0.00076 -0.00006 0.00071 3.04801 R4 2.79520 -0.00013 0.00002 0.00003 0.00005 2.79525 R5 2.74934 0.00007 -0.00033 0.00008 -0.00025 2.74909 R6 1.83576 0.00004 0.00015 -0.00013 0.00003 1.83579 R7 1.83591 0.00007 0.00016 -0.00010 0.00006 1.83597 R8 2.67527 0.00008 -0.00075 0.00053 -0.00022 2.67505 R9 1.85563 -0.00002 0.00022 -0.00004 0.00017 1.85581 R10 2.70284 0.00032 -0.00011 0.00034 0.00023 2.70307 R11 1.83619 0.00001 0.00018 -0.00006 0.00012 1.83631 R12 2.68415 -0.00025 -0.00083 -0.00018 -0.00101 2.68314 R13 1.84546 0.00003 0.00100 -0.00041 0.00060 1.84606 R14 2.30285 -0.00029 -0.00000 -0.00012 -0.00012 2.30273 R15 2.29760 -0.00008 -0.00006 0.00003 -0.00003 2.29757 R16 2.78699 -0.00009 -0.00011 -0.00013 -0.00024 2.78675 R17 2.60164 0.00009 -0.00058 0.00029 -0.00029 2.60135 R18 2.62663 -0.00018 0.00025 -0.00012 0.00013 2.62676 R19 2.66487 0.00012 -0.00016 0.00009 -0.00006 2.66480 R20 2.61887 -0.00005 0.00026 -0.00018 0.00009 2.61896 R21 1.91715 -0.00003 0.00014 -0.00014 -0.00000 1.91715 R22 2.61704 0.00032 -0.00012 0.00031 0.00019 2.61723 R23 2.48610 -0.00007 0.00010 -0.00002 0.00008 2.48619 R24 2.46035 -0.00004 -0.00003 -0.00000 -0.00003 2.46032 R25 2.58243 0.00010 0.00004 0.00007 0.00011 2.58254 R26 2.90873 0.00000 -0.00031 0.00010 -0.00022 2.90851 R27 2.93037 -0.00007 -0.00003 -0.00013 -0.00016 2.93022 R28 2.07621 0.00002 0.00004 0.00013 0.00017 2.07638 R29 2.87558 -0.00012 0.00048 -0.00060 -0.00012 2.87547 R30 2.08246 -0.00007 0.00014 -0.00010 0.00004 2.08250 R31 2.90629 0.00008 -0.00013 0.00003 -0.00011 2.90619 R32 2.08183 0.00002 0.00063 -0.00017 0.00046 2.08228 R33 2.06869 -0.00001 0.00016 0.00007 0.00023 2.06892 R34 2.06273 0.00001 -0.00015 -0.00008 -0.00023 2.06250 R35 2.05903 -0.00000 -0.00000 -0.00000 -0.00000 2.05903 R36 2.05720 0.00000 0.00008 -0.00006 0.00002 2.05723 R37 2.84999 -0.00003 -0.00026 0.00023 -0.00004 2.84995 R38 2.07370 -0.00009 -0.00037 0.00011 -0.00027 2.07343 R39 2.06552 0.00001 0.00018 -0.00016 0.00002 2.06554 R40 2.07390 0.00002 -0.00025 0.00028 0.00003 2.07392 R41 2.85206 -0.00007 -0.00031 0.00019 -0.00012 2.85194 R42 2.07354 0.00003 0.00010 0.00016 0.00027 2.07380 R43 2.06625 0.00002 0.00004 0.00000 0.00004 2.06630 R44 2.07378 0.00001 0.00008 -0.00027 -0.00018 2.07360 R45 2.75191 -0.00008 0.00039 -0.00022 0.00017 2.75208 R46 2.82995 0.00007 -0.00028 0.00005 -0.00023 2.82971 R47 2.68605 0.00008 -0.00022 0.00027 0.00005 2.68610 R48 2.65581 -0.00006 -0.00052 0.00018 -0.00034 2.65547 R49 2.66768 -0.00013 -0.00003 -0.00019 -0.00023 2.66745 R50 2.69705 -0.00013 -0.00009 -0.00021 -0.00031 2.69675 R51 2.62822 0.00010 0.00031 0.00013 0.00044 2.62866 R52 2.61118 0.00014 0.00019 0.00009 0.00029 2.61146 R53 2.04740 -0.00005 -0.00007 0.00000 -0.00007 2.04733 R54 2.05202 -0.00005 0.00003 -0.00008 -0.00004 2.05197 A1 1.75514 -0.00008 -0.00232 -0.00069 -0.00302 1.75212 A2 1.76362 0.00007 -0.00187 0.00010 -0.00177 1.76185 A3 2.05852 0.00005 0.00295 0.00071 0.00365 2.06217 A4 1.81259 0.00011 0.00476 0.00106 0.00582 1.81841 A5 2.00803 -0.00002 -0.00243 -0.00033 -0.00275 2.00528 A6 2.02495 -0.00012 -0.00089 -0.00074 -0.00162 2.02333 A7 2.07642 0.00008 0.00190 0.00033 0.00223 2.07865 A8 1.90827 -0.00001 -0.00185 -0.00044 -0.00228 1.90598 A9 1.93156 -0.00002 0.00071 0.00006 0.00077 1.93233 A10 1.91361 0.00010 0.00077 0.00033 0.00109 1.91470 A11 1.86872 -0.00011 0.00017 -0.00008 0.00009 1.86881 A12 1.85195 0.00015 0.00022 0.00049 0.00072 1.85267 A13 2.04157 -0.00013 0.00014 -0.00029 -0.00016 2.04141 A14 2.13407 0.00009 -0.00003 0.00004 0.00002 2.13408 A15 2.10753 0.00004 -0.00011 0.00025 0.00014 2.10766 A16 2.23319 -0.00001 0.00005 0.00001 0.00006 2.23324 A17 2.01676 -0.00003 0.00006 -0.00010 -0.00004 2.01672 A18 2.03283 0.00003 -0.00011 0.00009 -0.00001 2.03282 A19 2.08589 -0.00001 0.00011 -0.00003 0.00008 2.08597 A20 2.06413 0.00002 -0.00013 0.00018 0.00004 2.06418 A21 1.90681 -0.00001 0.00020 -0.00068 -0.00046 1.90635 A22 1.98035 0.00010 -0.00148 0.00064 -0.00087 1.97948 A23 1.86792 0.00001 0.00075 0.00039 0.00117 1.86909 A24 1.93617 -0.00016 -0.00005 -0.00036 -0.00043 1.93574 A25 1.89452 0.00005 -0.00058 0.00018 -0.00037 1.89414 A26 1.87484 0.00003 0.00122 -0.00013 0.00107 1.87590 A27 1.89358 -0.00005 -0.00028 -0.00024 -0.00052 1.89306 A28 1.92119 -0.00003 -0.00025 -0.00020 -0.00046 1.92073 A29 1.91878 0.00001 0.00055 -0.00035 0.00021 1.91899 A30 1.94597 0.00011 0.00022 0.00005 0.00026 1.94622 A31 1.89301 -0.00006 -0.00011 0.00034 0.00022 1.89323 A32 1.89115 0.00003 -0.00008 0.00041 0.00031 1.89147 A33 1.95090 -0.00003 0.00197 0.00006 0.00199 1.95289 A34 1.86888 0.00008 -0.00009 -0.00007 -0.00014 1.86874 A35 1.92920 -0.00002 0.00048 0.00000 0.00048 1.92968 A36 1.94246 -0.00002 0.00008 -0.00035 -0.00029 1.94217 A37 1.88199 -0.00005 -0.00209 0.00031 -0.00181 1.88018 A38 1.88999 0.00003 -0.00033 0.00004 -0.00026 1.88972 A39 1.84588 0.00000 -0.00051 0.00007 -0.00044 1.84544 A40 1.89691 0.00002 0.00016 0.00030 0.00046 1.89737 A41 1.92435 -0.00003 -0.00037 -0.00018 -0.00055 1.92380 A42 1.93823 -0.00001 -0.00056 -0.00021 -0.00077 1.93746 A43 1.93207 0.00002 0.00091 -0.00004 0.00086 1.93293 A44 1.92468 0.00000 0.00033 0.00006 0.00039 1.92507 A45 1.97402 -0.00004 -0.00004 -0.00025 -0.00030 1.97372 A46 1.86128 -0.00000 -0.00006 0.00017 0.00009 1.86136 A47 1.89449 0.00006 0.00010 0.00015 0.00025 1.89474 A48 1.92346 0.00004 0.00039 -0.00016 0.00023 1.92369 A49 1.90997 -0.00003 -0.00063 0.00033 -0.00030 1.90967 A50 1.89876 -0.00002 0.00030 -0.00025 0.00006 1.89882 A51 1.94343 -0.00006 0.00012 -0.00011 0.00001 1.94344 A52 1.94345 0.00003 0.00017 -0.00023 -0.00006 1.94339 A53 1.94237 0.00005 -0.00013 0.00046 0.00034 1.94271 A54 1.88462 0.00003 0.00044 -0.00006 0.00038 1.88500 A55 1.86113 -0.00001 -0.00022 0.00017 -0.00005 1.86108 A56 1.88546 -0.00004 -0.00040 -0.00024 -0.00064 1.88482 A57 1.95018 -0.00002 -0.00093 0.00045 -0.00047 1.94971 A58 1.93585 -0.00002 -0.00067 0.00057 -0.00010 1.93575 A59 1.94763 0.00012 0.00138 -0.00032 0.00106 1.94868 A60 1.88099 0.00001 0.00014 -0.00033 -0.00019 1.88079 A61 1.86393 -0.00004 -0.00037 0.00005 -0.00031 1.86362 A62 1.88171 -0.00006 0.00047 -0.00047 -0.00001 1.88170 A63 2.08974 0.00003 0.00007 -0.00007 -0.00002 2.08972 A64 2.13987 0.00004 -0.00004 0.00019 0.00013 2.14000 A65 2.05357 -0.00007 0.00003 -0.00012 -0.00011 2.05346 A66 2.06758 -0.00003 -0.00005 0.00016 0.00011 2.06769 A67 2.02913 0.00001 0.00029 -0.00023 0.00005 2.02917 A68 2.18632 0.00002 -0.00023 0.00008 -0.00016 2.18616 A69 2.14482 0.00001 -0.00010 0.00006 -0.00004 2.14478 A70 2.17528 -0.00002 0.00018 -0.00015 0.00003 2.17531 A71 1.96307 0.00002 -0.00007 0.00009 0.00002 1.96308 A72 2.16536 -0.00001 -0.00025 0.00016 -0.00009 2.16527 A73 2.07490 -0.00003 0.00013 -0.00012 0.00002 2.07492 A74 2.04289 0.00004 0.00012 -0.00004 0.00008 2.04297 A75 2.05657 0.00000 -0.00012 0.00003 -0.00009 2.05648 A76 2.14915 0.00012 0.00013 0.00014 0.00027 2.14942 A77 2.07745 -0.00012 -0.00001 -0.00017 -0.00018 2.07727 A78 2.13228 -0.00004 0.00028 -0.00026 0.00002 2.13230 A79 2.07119 -0.00004 -0.00019 0.00011 -0.00008 2.07111 A80 2.07964 0.00008 -0.00010 0.00017 0.00006 2.07970 A81 2.09751 0.00008 0.00130 -0.00049 0.00080 2.09831 A82 2.08267 -0.00011 -0.00109 0.00035 -0.00075 2.08192 A83 2.10294 0.00003 -0.00018 0.00014 -0.00004 2.10290 A84 2.10927 0.00023 0.00099 -0.00006 0.00093 2.11019 A85 2.10609 -0.00016 -0.00073 0.00002 -0.00072 2.10538 A86 2.06766 -0.00007 -0.00023 0.00003 -0.00021 2.06746 A87 2.10937 0.00006 0.00031 -0.00011 0.00020 2.10957 A88 2.09320 0.00004 0.00043 -0.00019 0.00023 2.09343 A89 2.07859 -0.00010 -0.00079 0.00036 -0.00044 2.07815 A90 2.12808 0.00001 0.00027 -0.00009 0.00018 2.12825 A91 2.03815 -0.00005 -0.00046 0.00024 -0.00022 2.03792 A92 2.11691 0.00004 0.00019 -0.00014 0.00005 2.11696 D1 -3.13799 -0.00001 0.01855 0.00399 0.02254 -3.11545 D2 -1.27862 0.00010 0.02247 0.00495 0.02742 -1.25121 D3 0.94768 0.00003 0.02171 0.00452 0.02623 0.97391 D4 -1.93080 -0.00008 -0.04436 -0.00917 -0.05354 -1.98434 D5 2.53225 -0.00016 -0.04288 -0.00934 -0.05222 2.48003 D6 0.30028 -0.00008 -0.04382 -0.00899 -0.05281 0.24747 D7 2.72768 0.00001 0.01038 0.00133 0.01171 2.73939 D8 -1.74182 -0.00002 0.00859 0.00090 0.00949 -1.73233 D9 0.47965 -0.00003 0.00863 0.00082 0.00945 0.48909 D10 3.10941 0.00007 0.01316 0.00490 0.01807 3.12748 D11 -1.09149 0.00007 0.01231 0.00485 0.01716 -1.07433 D12 1.02003 0.00006 0.01258 0.00501 0.01759 1.03762 D13 1.59619 0.00003 0.00721 0.00247 0.00971 1.60590 D14 -0.57407 0.00017 0.00824 0.00301 0.01125 -0.56282 D15 -2.63897 0.00008 0.00717 0.00254 0.00968 -2.62930 D16 -3.01498 -0.00011 0.00758 -0.00434 0.00324 -3.01174 D17 -0.88130 -0.00003 0.00750 -0.00457 0.00293 -0.87836 D18 1.20071 -0.00001 0.00758 -0.00441 0.00316 1.20387 D19 -0.91179 0.00013 0.00835 0.00081 0.00916 -0.90263 D20 -3.04340 0.00012 0.00715 0.00126 0.00839 -3.03501 D21 1.18464 0.00004 0.00723 0.00125 0.00852 1.19316 D22 -1.42245 -0.00006 -0.00034 -0.00047 -0.00081 -1.42326 D23 0.69456 -0.00003 0.00005 -0.00070 -0.00065 0.69392 D24 2.73763 -0.00003 0.00041 -0.00082 -0.00041 2.73722 D25 1.71250 -0.00004 -0.00156 -0.00008 -0.00164 1.71086 D26 -2.45367 -0.00001 -0.00117 -0.00031 -0.00148 -2.45515 D27 -0.41061 -0.00001 -0.00081 -0.00044 -0.00124 -0.41185 D28 0.13049 -0.00003 -0.00067 -0.00004 -0.00072 0.12978 D29 -2.99318 -0.00003 -0.00039 -0.00045 -0.00085 -2.99403 D30 -3.00456 -0.00005 0.00052 -0.00042 0.00010 -3.00446 D31 0.15495 -0.00005 0.00080 -0.00083 -0.00003 0.15492 D32 2.99073 0.00005 0.00111 0.00049 0.00159 2.99232 D33 -0.15696 0.00002 0.00086 0.00043 0.00129 -0.15567 D34 -0.15775 0.00007 -0.00016 0.00089 0.00073 -0.15702 D35 2.97775 0.00004 -0.00041 0.00083 0.00043 2.97817 D36 3.09207 -0.00004 -0.00051 0.00003 -0.00048 3.09159 D37 -0.04761 0.00003 -0.00007 0.00001 -0.00007 -0.04767 D38 -0.01735 -0.00004 -0.00074 -0.00000 -0.00074 -0.01809 D39 3.12616 0.00002 -0.00030 -0.00002 -0.00033 3.12583 D40 -3.12329 -0.00002 -0.00076 0.00026 -0.00050 -3.12379 D41 0.01361 -0.00001 -0.00041 -0.00034 -0.00075 0.01287 D42 -0.01413 -0.00002 -0.00052 0.00029 -0.00023 -0.01436 D43 3.12278 -0.00001 -0.00017 -0.00031 -0.00049 3.12229 D44 -3.10719 0.00005 0.00094 0.00006 0.00100 -3.10619 D45 0.03243 -0.00002 0.00050 0.00008 0.00058 0.03300 D46 -3.10900 0.00001 -0.00012 -0.00022 -0.00034 -3.10935 D47 0.01291 0.00001 -0.00042 0.00022 -0.00020 0.01271 D48 -0.03881 0.00004 0.00030 0.00030 0.00059 -0.03822 D49 3.11242 0.00004 -0.00022 0.00067 0.00045 3.11287 D50 0.03756 -0.00001 0.00040 -0.00023 0.00017 0.03774 D51 -3.09039 -0.00002 0.00141 -0.00143 -0.00001 -3.09040 D52 3.13156 0.00002 -0.00167 -0.00262 -0.00430 3.12726 D53 1.01304 0.00003 -0.00129 -0.00224 -0.00354 1.00950 D54 -1.06788 -0.00003 -0.00121 -0.00299 -0.00422 -1.07210 D55 -0.95569 0.00003 -0.00351 -0.00256 -0.00605 -0.96175 D56 -3.07422 0.00004 -0.00313 -0.00217 -0.00529 -3.07951 D57 1.12805 -0.00003 -0.00305 -0.00292 -0.00598 1.12207 D58 1.10038 -0.00000 -0.00243 -0.00282 -0.00524 1.09514 D59 -1.01814 0.00000 -0.00205 -0.00243 -0.00448 -1.02262 D60 -3.09906 -0.00006 -0.00197 -0.00318 -0.00516 -3.10422 D61 -2.84878 -0.00014 -0.00709 -0.00159 -0.00867 -2.85745 D62 -0.75995 -0.00006 -0.00580 -0.00188 -0.00770 -0.76765 D63 1.31053 -0.00007 -0.00745 -0.00184 -0.00930 1.30123 D64 1.28014 -0.00008 -0.00621 -0.00089 -0.00709 1.27305 D65 -2.91422 0.00000 -0.00493 -0.00118 -0.00612 -2.92034 D66 -0.84373 -0.00000 -0.00658 -0.00114 -0.00772 -0.85145 D67 -0.78788 -0.00006 -0.00623 -0.00082 -0.00703 -0.79491 D68 1.30095 0.00002 -0.00494 -0.00111 -0.00606 1.29489 D69 -2.91175 0.00002 -0.00659 -0.00107 -0.00766 -2.91941 D70 0.96897 0.00004 -0.00153 0.00212 0.00060 0.96956 D71 -1.08584 0.00002 -0.00113 0.00184 0.00071 -1.08513 D72 3.05327 0.00001 -0.00179 0.00193 0.00014 3.05341 D73 3.07136 0.00002 -0.00191 0.00171 -0.00020 3.07116 D74 1.01655 -0.00000 -0.00151 0.00143 -0.00009 1.01647 D75 -1.12753 -0.00001 -0.00217 0.00152 -0.00065 -1.12818 D76 -1.12981 0.00002 -0.00199 0.00242 0.00043 -1.12938 D77 3.09858 0.00000 -0.00160 0.00214 0.00054 3.09911 D78 0.95449 -0.00001 -0.00225 0.00223 -0.00003 0.95447 D79 -1.73271 -0.00002 0.00390 -0.00041 0.00351 -1.72920 D80 2.46895 -0.00002 0.00379 -0.00035 0.00344 2.47239 D81 0.38166 0.00000 0.00356 -0.00015 0.00342 0.38508 D82 2.41360 -0.00003 0.00155 -0.00022 0.00132 2.41492 D83 0.33207 -0.00003 0.00144 -0.00017 0.00125 0.33332 D84 -1.75521 -0.00001 0.00120 0.00003 0.00123 -1.75399 D85 0.34791 0.00002 0.00428 -0.00042 0.00386 0.35178 D86 -1.73361 0.00002 0.00417 -0.00037 0.00379 -1.72982 D87 2.46229 0.00004 0.00394 -0.00017 0.00377 2.46606 D88 1.01871 -0.00001 -0.00756 -0.00031 -0.00787 1.01084 D89 -2.11039 -0.00005 -0.00904 -0.00006 -0.00910 -2.11949 D90 3.12315 0.00001 -0.00680 -0.00062 -0.00742 3.11574 D91 -0.00595 -0.00003 -0.00828 -0.00037 -0.00865 -0.01459 D92 -1.05525 0.00000 -0.00728 -0.00076 -0.00804 -1.06329 D93 2.09883 -0.00003 -0.00876 -0.00050 -0.00926 2.08957 D94 -1.03229 -0.00006 -0.01500 -0.00161 -0.01660 -1.04889 D95 2.08984 -0.00003 -0.01461 -0.00214 -0.01675 2.07309 D96 -3.13151 -0.00005 -0.01408 -0.00188 -0.01597 3.13571 D97 -0.00937 -0.00002 -0.01370 -0.00242 -0.01611 -0.02549 D98 1.05327 -0.00004 -0.01514 -0.00145 -0.01659 1.03667 D99 -2.10778 -0.00001 -0.01475 -0.00199 -0.01674 -2.12453 D100 -0.05622 0.00000 -0.00090 0.00023 -0.00067 -0.05689 D101 3.07589 -0.00000 -0.00040 -0.00013 -0.00053 3.07536 D102 3.10466 0.00001 -0.00061 -0.00020 -0.00081 3.10385 D103 -0.04641 0.00000 -0.00011 -0.00057 -0.00067 -0.04709 D104 0.01708 0.00001 0.00131 -0.00038 0.00093 0.01801 D105 -3.11554 0.00001 0.00083 -0.00004 0.00080 -3.11475 D106 -3.11973 -0.00000 0.00095 0.00023 0.00119 -3.11854 D107 0.03084 -0.00000 0.00048 0.00057 0.00105 0.03189 D108 0.05879 -0.00004 -0.00047 -0.00036 -0.00084 0.05795 D109 -3.09651 -0.00004 -0.00150 0.00084 -0.00066 -3.09716 D110 -3.07697 -0.00001 -0.00024 -0.00031 -0.00055 -3.07752 D111 0.05092 -0.00001 -0.00126 0.00089 -0.00037 0.05056 D112 3.10687 0.00003 0.00077 -0.00029 0.00047 3.10734 D113 -0.10360 0.00003 -0.00042 0.00067 0.00026 -0.10334 D114 -0.04089 0.00000 0.00051 -0.00035 0.00016 -0.04072 D115 3.03183 0.00000 -0.00067 0.00062 -0.00005 3.03178 D116 3.10657 0.00002 -0.00002 0.00054 0.00052 3.10709 D117 -0.02480 0.00001 0.00019 0.00030 0.00049 -0.02431 D118 -0.02180 0.00002 0.00096 -0.00062 0.00034 -0.02147 D119 3.13001 0.00001 0.00117 -0.00086 0.00031 3.13032 D120 0.02218 0.00000 -0.00198 0.00049 -0.00150 0.02068 D121 -3.10038 -0.00003 -0.00236 0.00101 -0.00135 -3.10173 D122 -3.13205 0.00003 -0.00049 0.00023 -0.00026 -3.13232 D123 0.02858 0.00000 -0.00087 0.00076 -0.00011 0.02847 D124 3.13005 0.00004 0.00206 -0.00073 0.00132 3.13137 D125 0.05677 0.00003 0.00317 -0.00167 0.00150 0.05827 D126 0.00099 0.00001 0.00056 -0.00048 0.00008 0.00107 D127 -3.07229 -0.00000 0.00167 -0.00141 0.00026 -3.07203 D128 -3.14045 -0.00005 -0.00029 0.00032 0.00003 -3.14042 D129 -0.00954 -0.00004 -0.00051 0.00057 0.00006 -0.00949 D130 -0.01786 -0.00002 0.00010 -0.00020 -0.00010 -0.01797 D131 3.11305 -0.00001 -0.00013 0.00005 -0.00008 3.11297 Item Value Threshold Converged? Maximum Force 0.000323 0.002500 YES RMS Force 0.000069 0.001667 YES Maximum Displacement 0.099227 0.010000 NO RMS Displacement 0.014888 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.590771 -0.432884 -0.314615 2 8 0 5.023766 -0.639577 -0.595719 3 8 0 7.192733 -0.745973 -1.778395 4 8 0 6.670301 1.173243 -0.189731 5 8 0 1.637864 0.709534 1.549049 6 8 0 2.653866 -1.982582 -0.690908 7 8 0 0.079918 -2.316326 0.096898 8 8 0 7.208743 -1.198853 0.789642 9 8 0 0.335523 3.992275 0.369244 10 8 0 -4.047456 4.206488 -0.873434 11 7 0 -2.077312 0.085438 0.603978 12 7 0 -1.863750 4.062803 -0.210458 13 7 0 -0.826139 2.028734 0.500583 14 7 0 -4.297363 1.429311 -0.446747 15 6 0 1.594027 -0.573402 0.952384 16 6 0 2.700457 -0.675095 -0.112676 17 6 0 0.210034 -0.924906 0.347917 18 6 0 4.075825 -0.417839 0.485278 19 6 0 -0.931394 -0.529163 1.299561 20 6 0 -4.513529 -4.214264 0.175740 21 6 0 -6.896442 -2.714243 -0.741975 22 6 0 -0.711249 3.383115 0.234851 23 6 0 -1.976212 1.423365 0.296258 24 6 0 -3.117358 3.533503 -0.473152 25 6 0 -3.182091 2.059884 -0.215228 26 6 0 -3.211904 -0.639655 0.258878 27 6 0 -4.332440 0.078936 -0.239590 28 6 0 -4.468375 -2.711869 0.052349 29 6 0 -5.614606 -1.993663 -0.402432 30 6 0 -3.294733 -2.037745 0.373404 31 6 0 -5.517875 -0.622783 -0.547525 32 1 0 7.451076 1.439792 0.323353 33 1 0 7.723333 -1.558747 -1.738563 34 1 0 1.036609 1.319111 1.068079 35 1 0 3.429493 -2.066131 -1.270294 36 1 0 0.864251 -2.572614 -0.426034 37 1 0 -1.747228 5.055934 -0.381766 38 1 0 1.803708 -1.305323 1.744617 39 1 0 2.510602 0.085536 -0.887159 40 1 0 0.096138 -0.350888 -0.585737 41 1 0 4.291577 -1.125524 1.292293 42 1 0 4.153029 0.607807 0.850390 43 1 0 -0.579065 0.201761 2.026761 44 1 0 -1.281789 -1.412117 1.831299 45 1 0 -4.762656 -4.686500 -0.782804 46 1 0 -3.553241 -4.615069 0.510305 47 1 0 -5.281790 -4.532698 0.891857 48 1 0 -6.750473 -3.444158 -1.548342 49 1 0 -7.666611 -2.008899 -1.065910 50 1 0 -7.289767 -3.268448 0.119549 51 1 0 -2.418696 -2.610235 0.653715 52 1 0 -6.352997 -0.034228 -0.915296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2167664 0.0595299 0.0487359 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3322.2569606708 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94025266 A.U. after 10 cycles Convg = 0.8683D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000293246 RMS 0.000061083 Step number 32 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.81D+01 RLast= 1.23D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00123 0.00156 0.00205 0.00237 0.00346 Eigenvalues --- 0.00523 0.00694 0.01159 0.01329 0.01386 Eigenvalues --- 0.01445 0.01596 0.01631 0.01816 0.01912 Eigenvalues --- 0.01935 0.01943 0.01982 0.02031 0.02094 Eigenvalues --- 0.02138 0.02359 0.02511 0.02588 0.02607 Eigenvalues --- 0.02657 0.02773 0.02810 0.02883 0.03356 Eigenvalues --- 0.04385 0.04466 0.04577 0.04759 0.04952 Eigenvalues --- 0.05195 0.05374 0.05474 0.05545 0.05667 Eigenvalues --- 0.05722 0.06134 0.06914 0.07157 0.07177 Eigenvalues --- 0.07253 0.07263 0.07312 0.07422 0.07846 Eigenvalues --- 0.09810 0.11572 0.13320 0.13673 0.14043 Eigenvalues --- 0.14326 0.15537 0.15799 0.15957 0.15975 Eigenvalues --- 0.15985 0.15991 0.16000 0.16003 0.16016 Eigenvalues --- 0.16029 0.16197 0.16237 0.16339 0.16820 Eigenvalues --- 0.17490 0.18052 0.18407 0.18494 0.20353 Eigenvalues --- 0.21003 0.21867 0.22091 0.22275 0.23017 Eigenvalues --- 0.23423 0.23746 0.24125 0.24303 0.24718 Eigenvalues --- 0.24898 0.25001 0.25013 0.25034 0.25089 Eigenvalues --- 0.25193 0.25338 0.26156 0.26926 0.27717 Eigenvalues --- 0.28290 0.29146 0.29484 0.33514 0.33952 Eigenvalues --- 0.34194 0.34252 0.34306 0.34337 0.34390 Eigenvalues --- 0.34502 0.34556 0.34580 0.34621 0.34764 Eigenvalues --- 0.35048 0.35288 0.35373 0.37408 0.39644 Eigenvalues --- 0.40102 0.40885 0.41345 0.41858 0.42011 Eigenvalues --- 0.42562 0.43226 0.43468 0.43728 0.44238 Eigenvalues --- 0.44806 0.45255 0.47313 0.49582 0.50590 Eigenvalues --- 0.51369 0.52055 0.53008 0.53991 0.57127 Eigenvalues --- 0.58517 0.61258 0.61718 0.63560 0.65131 Eigenvalues --- 0.66469 0.67367 0.73494 0.77187 0.82532 Eigenvalues --- 0.94682 0.95773 0.96760 0.99925 1.02873 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.89856 -0.89896 -1.06791 1.32513 0.05364 DIIS coeff's: -0.19678 -0.30954 0.19415 0.13482 -0.20314 DIIS coeff's: -0.12478 0.29760 -0.02579 -0.03541 -0.05987 DIIS coeff's: 0.01438 0.00039 -0.01083 0.03455 0.00042 DIIS coeff's: 0.00608 -0.03023 0.01664 -0.01312 Cosine: 0.722 > 0.500 Length: 1.562 GDIIS step was calculated using 24 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.01501713 RMS(Int)= 0.00012207 Iteration 2 RMS(Cart)= 0.00017687 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000534 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03373 -0.00023 -0.00074 -0.00026 -0.00100 3.03273 R2 3.04887 -0.00015 -0.00011 -0.00002 -0.00013 3.04874 R3 3.04801 -0.00011 0.00017 0.00010 0.00026 3.04827 R4 2.79525 -0.00003 -0.00006 0.00013 0.00006 2.79531 R5 2.74909 0.00014 -0.00010 0.00027 0.00017 2.74926 R6 1.83579 0.00001 -0.00001 0.00000 -0.00001 1.83578 R7 1.83597 0.00002 0.00004 -0.00004 0.00001 1.83597 R8 2.67505 0.00009 -0.00017 0.00045 0.00028 2.67534 R9 1.85581 -0.00005 0.00013 -0.00010 0.00002 1.85583 R10 2.70307 0.00027 0.00107 0.00005 0.00112 2.70418 R11 1.83631 -0.00002 0.00004 -0.00003 0.00001 1.83632 R12 2.68314 -0.00006 -0.00118 0.00005 -0.00112 2.68202 R13 1.84606 -0.00018 0.00029 -0.00032 -0.00003 1.84603 R14 2.30273 -0.00024 -0.00035 -0.00006 -0.00041 2.30232 R15 2.29757 -0.00005 -0.00006 0.00002 -0.00005 2.29752 R16 2.78675 0.00004 -0.00019 0.00002 -0.00017 2.78658 R17 2.60135 0.00023 0.00006 0.00028 0.00034 2.60169 R18 2.62676 -0.00019 -0.00028 -0.00006 -0.00034 2.62641 R19 2.66480 0.00014 0.00009 0.00016 0.00025 2.66505 R20 2.61896 -0.00010 -0.00011 -0.00010 -0.00021 2.61875 R21 1.91715 -0.00003 -0.00011 0.00003 -0.00009 1.91706 R22 2.61723 0.00029 0.00062 0.00017 0.00080 2.61802 R23 2.48619 -0.00009 0.00002 -0.00012 -0.00009 2.48609 R24 2.46032 -0.00005 -0.00008 -0.00002 -0.00010 2.46022 R25 2.58254 0.00005 0.00007 0.00004 0.00011 2.58265 R26 2.90851 0.00015 0.00011 0.00053 0.00064 2.90915 R27 2.93022 -0.00004 -0.00004 -0.00030 -0.00034 2.92988 R28 2.07638 0.00000 0.00024 -0.00006 0.00018 2.07657 R29 2.87547 -0.00007 -0.00066 0.00022 -0.00044 2.87503 R30 2.08250 -0.00009 -0.00014 -0.00017 -0.00031 2.08219 R31 2.90619 0.00019 0.00042 0.00025 0.00067 2.90686 R32 2.08228 -0.00004 0.00056 -0.00025 0.00031 2.08260 R33 2.06892 -0.00003 0.00009 -0.00002 0.00007 2.06899 R34 2.06250 0.00002 -0.00001 -0.00012 -0.00013 2.06237 R35 2.05903 0.00001 -0.00006 0.00008 0.00002 2.05904 R36 2.05723 0.00000 0.00007 -0.00006 0.00001 2.05723 R37 2.84995 -0.00002 -0.00036 0.00020 -0.00017 2.84978 R38 2.07343 -0.00002 -0.00022 0.00006 -0.00016 2.07327 R39 2.06554 0.00000 -0.00006 0.00002 -0.00004 2.06550 R40 2.07392 0.00005 0.00021 0.00013 0.00034 2.07427 R41 2.85194 -0.00006 -0.00057 0.00024 -0.00033 2.85161 R42 2.07380 0.00002 0.00036 -0.00023 0.00013 2.07394 R43 2.06630 0.00000 -0.00001 -0.00005 -0.00005 2.06624 R44 2.07360 0.00001 0.00017 -0.00002 0.00015 2.07375 R45 2.75208 -0.00008 -0.00015 -0.00012 -0.00027 2.75181 R46 2.82971 0.00012 -0.00011 0.00021 0.00010 2.82981 R47 2.68610 0.00008 0.00036 -0.00004 0.00032 2.68642 R48 2.65547 0.00001 -0.00017 0.00016 -0.00000 2.65547 R49 2.66745 -0.00008 -0.00027 -0.00001 -0.00028 2.66717 R50 2.69675 -0.00014 -0.00045 -0.00009 -0.00055 2.69620 R51 2.62866 -0.00001 0.00029 -0.00025 0.00005 2.62870 R52 2.61146 0.00006 0.00027 -0.00007 0.00019 2.61165 R53 2.04733 -0.00004 -0.00018 0.00001 -0.00017 2.04717 R54 2.05197 -0.00003 -0.00020 0.00008 -0.00012 2.05185 A1 1.75212 -0.00004 -0.00186 -0.00027 -0.00213 1.75000 A2 1.76185 0.00007 -0.00078 0.00007 -0.00071 1.76114 A3 2.06217 0.00004 0.00226 0.00050 0.00277 2.06494 A4 1.81841 0.00006 0.00381 0.00035 0.00416 1.82256 A5 2.00528 -0.00000 -0.00174 -0.00019 -0.00192 2.00335 A6 2.02333 -0.00011 -0.00139 -0.00042 -0.00182 2.02152 A7 2.07865 0.00003 0.00141 0.00016 0.00157 2.08022 A8 1.90598 0.00001 -0.00157 0.00008 -0.00149 1.90449 A9 1.93233 -0.00004 0.00028 -0.00020 0.00008 1.93241 A10 1.91470 0.00005 0.00122 -0.00000 0.00122 1.91592 A11 1.86881 -0.00009 -0.00061 0.00026 -0.00035 1.86846 A12 1.85267 0.00017 0.00117 -0.00015 0.00102 1.85369 A13 2.04141 0.00007 -0.00006 -0.00016 -0.00022 2.04119 A14 2.13408 -0.00005 -0.00008 0.00010 0.00002 2.13410 A15 2.10766 -0.00002 0.00015 0.00007 0.00021 2.10788 A16 2.23324 -0.00002 -0.00003 0.00005 0.00002 2.23326 A17 2.01672 -0.00002 -0.00013 -0.00011 -0.00023 2.01649 A18 2.03282 0.00004 0.00016 0.00006 0.00022 2.03303 A19 2.08597 -0.00001 0.00008 -0.00015 -0.00007 2.08590 A20 2.06418 0.00001 0.00014 -0.00001 0.00014 2.06431 A21 1.90635 -0.00003 -0.00210 0.00024 -0.00186 1.90449 A22 1.97948 0.00002 -0.00063 -0.00039 -0.00103 1.97845 A23 1.86909 0.00000 0.00092 0.00028 0.00122 1.87031 A24 1.93574 0.00002 0.00017 0.00096 0.00113 1.93687 A25 1.89414 0.00002 0.00060 -0.00011 0.00050 1.89465 A26 1.87590 -0.00003 0.00118 -0.00102 0.00016 1.87606 A27 1.89306 0.00004 0.00060 0.00045 0.00106 1.89412 A28 1.92073 -0.00004 -0.00050 -0.00018 -0.00069 1.92004 A29 1.91899 -0.00002 -0.00029 -0.00004 -0.00032 1.91866 A30 1.94622 0.00005 0.00047 0.00020 0.00066 1.94688 A31 1.89323 -0.00006 -0.00068 -0.00020 -0.00089 1.89234 A32 1.89147 0.00003 0.00041 -0.00024 0.00016 1.89163 A33 1.95289 -0.00012 0.00136 -0.00056 0.00079 1.95367 A34 1.86874 0.00015 -0.00057 0.00026 -0.00031 1.86843 A35 1.92968 -0.00002 0.00164 -0.00017 0.00148 1.93116 A36 1.94217 -0.00006 -0.00086 -0.00043 -0.00132 1.94085 A37 1.88018 0.00006 -0.00131 0.00063 -0.00069 1.87949 A38 1.88972 -0.00001 -0.00022 0.00029 0.00007 1.88979 A39 1.84544 0.00003 -0.00018 -0.00000 -0.00018 1.84526 A40 1.89737 0.00001 0.00014 0.00025 0.00039 1.89776 A41 1.92380 -0.00005 -0.00050 -0.00024 -0.00073 1.92307 A42 1.93746 -0.00003 -0.00062 -0.00015 -0.00077 1.93669 A43 1.93293 0.00003 0.00069 0.00011 0.00080 1.93373 A44 1.92507 0.00000 0.00043 0.00002 0.00045 1.92552 A45 1.97372 0.00009 0.00039 0.00005 0.00043 1.97415 A46 1.86136 -0.00001 0.00008 -0.00019 -0.00011 1.86125 A47 1.89474 -0.00003 0.00018 0.00007 0.00025 1.89498 A48 1.92369 0.00000 -0.00001 0.00039 0.00037 1.92406 A49 1.90967 -0.00004 -0.00020 -0.00025 -0.00044 1.90924 A50 1.89882 -0.00001 -0.00046 -0.00007 -0.00053 1.89829 A51 1.94344 -0.00002 -0.00018 0.00009 -0.00010 1.94334 A52 1.94339 0.00003 0.00046 -0.00003 0.00044 1.94383 A53 1.94271 -0.00003 -0.00012 -0.00038 -0.00050 1.94220 A54 1.88500 0.00001 0.00061 -0.00017 0.00044 1.88544 A55 1.86108 0.00001 -0.00043 0.00019 -0.00025 1.86083 A56 1.88482 0.00001 -0.00036 0.00033 -0.00003 1.88479 A57 1.94971 0.00001 -0.00016 0.00068 0.00052 1.95023 A58 1.93575 -0.00001 0.00026 -0.00043 -0.00017 1.93557 A59 1.94868 0.00002 0.00055 -0.00050 0.00005 1.94873 A60 1.88079 0.00000 0.00041 -0.00034 0.00007 1.88086 A61 1.86362 0.00000 -0.00077 0.00066 -0.00010 1.86352 A62 1.88170 -0.00002 -0.00034 -0.00005 -0.00039 1.88131 A63 2.08972 0.00003 0.00009 0.00000 0.00009 2.08982 A64 2.14000 0.00001 0.00007 0.00001 0.00008 2.14008 A65 2.05346 -0.00004 -0.00016 -0.00001 -0.00017 2.05329 A66 2.06769 0.00000 0.00015 -0.00017 -0.00003 2.06767 A67 2.02917 -0.00001 0.00005 -0.00003 0.00002 2.02919 A68 2.18616 0.00001 -0.00020 0.00021 0.00001 2.18618 A69 2.14478 0.00001 -0.00001 0.00009 0.00008 2.14486 A70 2.17531 -0.00002 -0.00005 -0.00003 -0.00008 2.17523 A71 1.96308 0.00001 0.00006 -0.00006 0.00000 1.96309 A72 2.16527 0.00002 0.00002 0.00005 0.00008 2.16534 A73 2.07492 -0.00007 -0.00024 -0.00001 -0.00025 2.07466 A74 2.04297 0.00005 0.00022 -0.00005 0.00017 2.04314 A75 2.05648 0.00004 0.00015 -0.00003 0.00012 2.05660 A76 2.14942 0.00005 0.00029 0.00008 0.00037 2.14979 A77 2.07727 -0.00010 -0.00044 -0.00006 -0.00050 2.07677 A78 2.13230 -0.00004 -0.00022 0.00007 -0.00015 2.13214 A79 2.07111 -0.00003 -0.00025 -0.00001 -0.00026 2.07085 A80 2.07970 0.00007 0.00048 -0.00005 0.00042 2.08013 A81 2.09831 -0.00012 -0.00033 -0.00044 -0.00077 2.09754 A82 2.08192 0.00007 -0.00000 0.00048 0.00048 2.08240 A83 2.10290 0.00005 0.00034 -0.00004 0.00030 2.10319 A84 2.11019 0.00001 0.00021 -0.00023 -0.00003 2.11017 A85 2.10538 0.00001 -0.00002 0.00019 0.00016 2.10554 A86 2.06746 -0.00001 -0.00017 0.00005 -0.00012 2.06734 A87 2.10957 0.00002 0.00000 0.00006 0.00006 2.10964 A88 2.09343 0.00002 0.00030 0.00003 0.00033 2.09376 A89 2.07815 -0.00004 -0.00034 -0.00006 -0.00040 2.07775 A90 2.12825 -0.00003 -0.00017 0.00001 -0.00016 2.12810 A91 2.03792 -0.00001 -0.00015 0.00003 -0.00012 2.03780 A92 2.11696 0.00004 0.00032 -0.00003 0.00029 2.11725 D1 -3.11545 -0.00002 0.01155 0.00212 0.01367 -3.10178 D2 -1.25121 0.00005 0.01487 0.00243 0.01730 -1.23391 D3 0.97391 -0.00001 0.01388 0.00227 0.01615 0.99005 D4 -1.98434 -0.00003 -0.03407 -0.00500 -0.03907 -2.02342 D5 2.48003 -0.00010 -0.03362 -0.00509 -0.03871 2.44132 D6 0.24747 -0.00001 -0.03362 -0.00468 -0.03830 0.20917 D7 2.73939 -0.00006 0.00521 -0.00052 0.00468 2.74407 D8 -1.73233 -0.00006 0.00398 -0.00070 0.00328 -1.72905 D9 0.48909 -0.00009 0.00381 -0.00096 0.00285 0.49195 D10 3.12748 0.00009 0.01138 0.00459 0.01597 -3.13974 D11 -1.07433 0.00008 0.01062 0.00455 0.01517 -1.05916 D12 1.03762 0.00006 0.01093 0.00459 0.01551 1.05313 D13 1.60590 0.00010 0.01424 0.00303 0.01728 1.62318 D14 -0.56282 0.00008 0.01608 0.00187 0.01795 -0.54486 D15 -2.62930 0.00010 0.01439 0.00317 0.01756 -2.61174 D16 -3.01174 -0.00010 -0.00412 -0.00211 -0.00623 -3.01796 D17 -0.87836 -0.00004 -0.00348 -0.00169 -0.00517 -0.88353 D18 1.20387 -0.00004 -0.00347 -0.00212 -0.00560 1.19827 D19 -0.90263 0.00007 0.00172 -0.00056 0.00117 -0.90146 D20 -3.03501 0.00011 0.00243 0.00014 0.00254 -3.03248 D21 1.19316 0.00005 0.00208 -0.00026 0.00183 1.19499 D22 -1.42326 -0.00006 -0.00126 -0.00112 -0.00238 -1.42564 D23 0.69392 -0.00001 -0.00100 -0.00074 -0.00173 0.69219 D24 2.73722 -0.00004 -0.00140 -0.00088 -0.00228 2.73494 D25 1.71086 -0.00002 -0.00065 -0.00021 -0.00086 1.70999 D26 -2.45515 0.00002 -0.00038 0.00017 -0.00021 -2.45536 D27 -0.41185 -0.00001 -0.00079 0.00002 -0.00077 -0.41261 D28 0.12978 -0.00001 -0.00091 0.00033 -0.00059 0.12918 D29 -2.99403 -0.00001 -0.00094 -0.00000 -0.00095 -2.99499 D30 -3.00446 -0.00005 -0.00153 -0.00056 -0.00209 -3.00655 D31 0.15492 -0.00004 -0.00155 -0.00089 -0.00244 0.15247 D32 2.99232 0.00002 0.00192 -0.00022 0.00169 2.99401 D33 -0.15567 0.00001 0.00190 -0.00063 0.00125 -0.15442 D34 -0.15702 0.00006 0.00254 0.00072 0.00326 -0.15376 D35 2.97817 0.00004 0.00252 0.00031 0.00282 2.98100 D36 3.09159 -0.00003 -0.00082 0.00059 -0.00023 3.09135 D37 -0.04767 0.00001 -0.00014 -0.00029 -0.00043 -0.04811 D38 -0.01809 -0.00003 -0.00091 0.00052 -0.00039 -0.01848 D39 3.12583 0.00001 -0.00023 -0.00036 -0.00059 3.12524 D40 -3.12379 -0.00002 -0.00084 0.00009 -0.00075 -3.12454 D41 0.01287 0.00000 -0.00042 0.00025 -0.00017 0.01270 D42 -0.01436 -0.00002 -0.00075 0.00015 -0.00060 -0.01496 D43 3.12229 0.00000 -0.00033 0.00032 -0.00001 3.12228 D44 -3.10619 0.00002 0.00112 -0.00078 0.00033 -3.10585 D45 0.03300 -0.00002 0.00041 0.00013 0.00054 0.03354 D46 -3.10935 0.00001 -0.00011 -0.00033 -0.00044 -3.10979 D47 0.01271 0.00001 -0.00008 0.00003 -0.00005 0.01266 D48 -0.03822 0.00003 0.00110 0.00022 0.00132 -0.03690 D49 3.11287 0.00003 0.00125 0.00037 0.00162 3.11449 D50 0.03774 -0.00001 -0.00002 -0.00043 -0.00044 0.03729 D51 -3.09040 -0.00001 -0.00077 -0.00046 -0.00123 -3.09164 D52 3.12726 0.00001 0.00138 -0.00062 0.00075 3.12801 D53 1.00950 0.00001 0.00132 -0.00082 0.00049 1.00999 D54 -1.07210 -0.00002 0.00100 -0.00053 0.00046 -1.07164 D55 -0.96175 0.00003 -0.00086 -0.00027 -0.00112 -0.96286 D56 -3.07951 0.00002 -0.00091 -0.00047 -0.00138 -3.08089 D57 1.12207 -0.00000 -0.00123 -0.00017 -0.00141 1.12067 D58 1.09514 0.00002 0.00105 -0.00102 0.00004 1.09518 D59 -1.02262 0.00001 0.00099 -0.00122 -0.00023 -1.02284 D60 -3.10422 -0.00001 0.00067 -0.00093 -0.00025 -3.10447 D61 -2.85745 -0.00005 -0.00667 -0.00069 -0.00736 -2.86481 D62 -0.76765 0.00002 -0.00708 -0.00104 -0.00813 -0.77578 D63 1.30123 0.00001 -0.00869 -0.00054 -0.00922 1.29201 D64 1.27305 -0.00004 -0.00356 -0.00145 -0.00501 1.26804 D65 -2.92034 0.00003 -0.00396 -0.00181 -0.00578 -2.92611 D66 -0.85145 0.00002 -0.00557 -0.00131 -0.00688 -0.85833 D67 -0.79491 -0.00005 -0.00511 -0.00124 -0.00635 -0.80126 D68 1.29489 0.00001 -0.00552 -0.00159 -0.00712 1.28777 D69 -2.91941 0.00001 -0.00713 -0.00110 -0.00822 -2.92763 D70 0.96956 -0.00000 0.00256 0.00149 0.00405 0.97361 D71 -1.08513 -0.00002 0.00283 0.00126 0.00409 -1.08104 D72 3.05341 -0.00003 0.00224 0.00126 0.00350 3.05691 D73 3.07116 0.00005 0.00328 0.00207 0.00535 3.07650 D74 1.01647 0.00003 0.00355 0.00184 0.00539 1.02186 D75 -1.12818 0.00003 0.00296 0.00184 0.00479 -1.12339 D76 -1.12938 0.00002 0.00296 0.00179 0.00476 -1.12463 D77 3.09911 0.00001 0.00323 0.00157 0.00480 3.10391 D78 0.95447 -0.00000 0.00264 0.00157 0.00420 0.95867 D79 -1.72920 -0.00001 0.00408 -0.00015 0.00393 -1.72526 D80 2.47239 -0.00005 0.00374 -0.00021 0.00353 2.47592 D81 0.38508 -0.00002 0.00443 -0.00021 0.00423 0.38931 D82 2.41492 0.00008 0.00333 0.00064 0.00398 2.41890 D83 0.33332 0.00003 0.00299 0.00058 0.00357 0.33690 D84 -1.75399 0.00007 0.00368 0.00059 0.00427 -1.74972 D85 0.35178 0.00004 0.00560 -0.00006 0.00554 0.35732 D86 -1.72982 0.00000 0.00526 -0.00012 0.00514 -1.72468 D87 2.46606 0.00003 0.00594 -0.00011 0.00584 2.47189 D88 1.01084 -0.00003 -0.01273 0.00057 -0.01216 0.99868 D89 -2.11949 -0.00003 -0.01278 -0.00011 -0.01289 -2.13238 D90 3.11574 -0.00000 -0.01176 0.00039 -0.01137 3.10437 D91 -0.01459 -0.00001 -0.01182 -0.00029 -0.01211 -0.02670 D92 -1.06329 0.00000 -0.01197 0.00052 -0.01145 -1.07474 D93 2.08957 -0.00000 -0.01203 -0.00016 -0.01219 2.07738 D94 -1.04889 -0.00002 0.00855 -0.00171 0.00685 -1.04205 D95 2.07309 -0.00000 0.00939 -0.00120 0.00819 2.08129 D96 3.13571 -0.00002 0.00797 -0.00144 0.00653 -3.14095 D97 -0.02549 -0.00000 0.00880 -0.00093 0.00787 -0.01761 D98 1.03667 0.00000 0.00785 -0.00074 0.00711 1.04378 D99 -2.12453 0.00002 0.00869 -0.00023 0.00846 -2.11607 D100 -0.05689 0.00000 -0.00033 0.00044 0.00010 -0.05679 D101 3.07536 -0.00000 -0.00048 0.00029 -0.00019 3.07517 D102 3.10385 0.00001 -0.00036 0.00008 -0.00028 3.10357 D103 -0.04709 0.00000 -0.00052 -0.00006 -0.00058 -0.04766 D104 0.01801 0.00001 0.00100 -0.00004 0.00096 0.01897 D105 -3.11475 0.00001 0.00114 0.00009 0.00123 -3.11351 D106 -3.11854 -0.00001 0.00057 -0.00021 0.00036 -3.11818 D107 0.03189 -0.00001 0.00071 -0.00007 0.00063 0.03252 D108 0.05795 -0.00002 -0.00178 -0.00003 -0.00181 0.05614 D109 -3.09716 -0.00002 -0.00103 0.00001 -0.00102 -3.09818 D110 -3.07752 -0.00001 -0.00175 0.00036 -0.00139 -3.07891 D111 0.05056 -0.00001 -0.00101 0.00040 -0.00061 0.04995 D112 3.10734 0.00002 0.00061 0.00025 0.00086 3.10820 D113 -0.10334 0.00001 -0.00009 0.00078 0.00070 -0.10264 D114 -0.04072 0.00001 0.00059 -0.00017 0.00043 -0.04030 D115 3.03178 0.00000 -0.00011 0.00036 0.00026 3.03204 D116 3.10709 0.00001 0.00162 -0.00017 0.00145 3.10853 D117 -0.02431 0.00001 0.00141 -0.00064 0.00077 -0.02354 D118 -0.02147 0.00001 0.00090 -0.00021 0.00069 -0.02078 D119 3.13032 0.00000 0.00069 -0.00068 0.00001 3.13033 D120 0.02068 0.00001 0.00066 0.00027 0.00094 0.02161 D121 -3.10173 -0.00000 -0.00015 -0.00023 -0.00039 -3.10211 D122 -3.13232 0.00002 0.00071 0.00097 0.00168 -3.13063 D123 0.02847 0.00001 -0.00011 0.00046 0.00036 0.02883 D124 3.13137 0.00000 0.00004 0.00041 0.00044 3.13181 D125 0.05827 0.00000 0.00069 -0.00012 0.00058 0.05884 D126 0.00107 -0.00000 -0.00002 -0.00027 -0.00029 0.00078 D127 -3.07203 -0.00000 0.00063 -0.00080 -0.00016 -3.07219 D128 -3.14042 -0.00002 -0.00116 -0.00072 -0.00188 3.14088 D129 -0.00949 -0.00001 -0.00095 -0.00023 -0.00117 -0.01066 D130 -0.01797 -0.00001 -0.00034 -0.00022 -0.00056 -0.01853 D131 3.11297 -0.00000 -0.00013 0.00027 0.00014 3.11311 Item Value Threshold Converged? Maximum Force 0.000293 0.002500 YES RMS Force 0.000061 0.001667 YES Maximum Displacement 0.109425 0.010000 NO RMS Displacement 0.015024 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.596970 -0.435575 -0.311973 2 8 0 5.029091 -0.624724 -0.597506 3 8 0 7.193510 -0.718325 -1.784050 4 8 0 6.685411 1.166228 -0.143401 5 8 0 1.639174 0.724726 1.535049 6 8 0 2.662975 -1.977582 -0.689825 7 8 0 0.084988 -2.306233 0.088731 8 8 0 7.214035 -1.232486 0.770728 9 8 0 0.314644 4.005794 0.365180 10 8 0 -4.070906 4.197772 -0.871814 11 7 0 -2.077849 0.086163 0.601241 12 7 0 -1.885621 4.065240 -0.211970 13 7 0 -0.836772 2.036026 0.497628 14 7 0 -4.305357 1.419222 -0.447548 15 6 0 1.596526 -0.561972 0.946091 16 6 0 2.705850 -0.667343 -0.116088 17 6 0 0.213487 -0.915510 0.341083 18 6 0 4.079715 -0.406031 0.482970 19 6 0 -0.927759 -0.522746 1.294751 20 6 0 -4.498340 -4.223860 0.183186 21 6 0 -6.887245 -2.735525 -0.733299 22 6 0 -0.728954 3.391410 0.231853 23 6 0 -1.983881 1.424914 0.294044 24 6 0 -3.136596 3.529486 -0.473553 25 6 0 -3.193215 2.055339 -0.216431 26 6 0 -3.209788 -0.644147 0.259168 27 6 0 -4.334079 0.068783 -0.239452 28 6 0 -4.458314 -2.721649 0.056902 29 6 0 -5.607738 -2.009212 -0.397990 30 6 0 -3.287121 -2.042352 0.376091 31 6 0 -5.516707 -0.638115 -0.545652 32 1 0 7.470137 1.414723 0.372711 33 1 0 7.746869 -1.516248 -1.755264 34 1 0 1.027071 1.328063 1.059903 35 1 0 3.437332 -2.059642 -1.271127 36 1 0 0.869889 -2.562279 -0.433434 37 1 0 -1.774359 5.059017 -0.382752 38 1 0 1.804546 -1.290096 1.742382 39 1 0 2.516234 0.089692 -0.893913 40 1 0 0.098637 -0.339154 -0.591206 41 1 0 4.296235 -1.113625 1.289910 42 1 0 4.154478 0.619727 0.848072 43 1 0 -0.577082 0.210459 2.020466 44 1 0 -1.272948 -1.406466 1.828624 45 1 0 -4.758988 -4.698041 -0.771226 46 1 0 -3.533213 -4.622287 0.506404 47 1 0 -5.257088 -4.542496 0.909561 48 1 0 -6.738849 -3.472298 -1.533052 49 1 0 -7.658411 -2.034604 -1.064292 50 1 0 -7.280970 -3.282926 0.132482 51 1 0 -2.408921 -2.611236 0.656632 52 1 0 -6.354385 -0.053379 -0.913511 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2165302 0.0594595 0.0486595 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.4638603365 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94026416 A.U. after 10 cycles Convg = 0.7131D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000256067 RMS 0.000051100 Step number 33 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+01 RLast= 9.62D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00136 0.00163 0.00194 0.00229 0.00323 Eigenvalues --- 0.00491 0.00631 0.01143 0.01217 0.01379 Eigenvalues --- 0.01445 0.01561 0.01623 0.01812 0.01903 Eigenvalues --- 0.01925 0.01936 0.01946 0.01992 0.02093 Eigenvalues --- 0.02129 0.02359 0.02507 0.02535 0.02616 Eigenvalues --- 0.02663 0.02772 0.02810 0.02884 0.03346 Eigenvalues --- 0.04403 0.04465 0.04572 0.04786 0.04910 Eigenvalues --- 0.05158 0.05364 0.05390 0.05589 0.05643 Eigenvalues --- 0.05696 0.06053 0.06924 0.07126 0.07169 Eigenvalues --- 0.07250 0.07261 0.07304 0.07388 0.07810 Eigenvalues --- 0.09806 0.11565 0.13322 0.13644 0.14027 Eigenvalues --- 0.14321 0.15536 0.15784 0.15909 0.15958 Eigenvalues --- 0.15976 0.15993 0.15999 0.16005 0.16012 Eigenvalues --- 0.16033 0.16142 0.16214 0.16281 0.16717 Eigenvalues --- 0.17482 0.18026 0.18415 0.18496 0.20288 Eigenvalues --- 0.20957 0.21827 0.22098 0.22279 0.23014 Eigenvalues --- 0.23409 0.23757 0.24077 0.24316 0.24706 Eigenvalues --- 0.24789 0.25001 0.25010 0.25033 0.25058 Eigenvalues --- 0.25169 0.25297 0.26143 0.26895 0.27706 Eigenvalues --- 0.28251 0.29015 0.29372 0.33508 0.33934 Eigenvalues --- 0.34189 0.34249 0.34264 0.34331 0.34385 Eigenvalues --- 0.34493 0.34557 0.34581 0.34629 0.34765 Eigenvalues --- 0.35026 0.35286 0.35366 0.37304 0.39360 Eigenvalues --- 0.39937 0.40554 0.41337 0.41485 0.41908 Eigenvalues --- 0.42535 0.43232 0.43451 0.43717 0.44159 Eigenvalues --- 0.44859 0.45578 0.47524 0.49525 0.50496 Eigenvalues --- 0.51368 0.52037 0.52687 0.53931 0.57063 Eigenvalues --- 0.58520 0.60973 0.61499 0.63548 0.64890 Eigenvalues --- 0.66197 0.67340 0.72543 0.77188 0.81823 Eigenvalues --- 0.94616 0.95806 0.96281 0.99938 1.02803 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.20090 0.20365 -0.97383 0.68107 0.64701 DIIS coeff's: -0.67694 -0.24609 0.21627 0.00164 -0.09096 DIIS coeff's: 0.03478 -0.05509 0.08747 -0.01022 -0.01412 DIIS coeff's: -0.00713 -0.00239 0.00612 -0.00889 -0.00122 DIIS coeff's: 0.01126 0.00450 -0.00741 0.00539 -0.00575 Cosine: 0.949 > 0.500 Length: 1.160 GDIIS step was calculated using 25 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.00697226 RMS(Int)= 0.00002905 Iteration 2 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03273 -0.00019 -0.00006 -0.00024 -0.00030 3.03243 R2 3.04874 -0.00006 -0.00000 -0.00006 -0.00007 3.04868 R3 3.04827 0.00004 0.00004 0.00007 0.00010 3.04837 R4 2.79531 0.00007 -0.00004 0.00010 0.00006 2.79537 R5 2.74926 0.00008 0.00015 0.00012 0.00026 2.74952 R6 1.83578 0.00001 -0.00000 0.00001 0.00001 1.83578 R7 1.83597 0.00000 0.00002 -0.00002 -0.00000 1.83597 R8 2.67534 0.00008 0.00006 0.00006 0.00012 2.67545 R9 1.85583 -0.00001 0.00002 0.00001 0.00003 1.85586 R10 2.70418 -0.00002 0.00054 -0.00020 0.00035 2.70453 R11 1.83632 -0.00003 -0.00002 -0.00002 -0.00004 1.83628 R12 2.68202 0.00012 -0.00026 0.00009 -0.00017 2.68185 R13 1.84603 -0.00012 -0.00016 0.00004 -0.00012 1.84591 R14 2.30232 -0.00008 -0.00018 -0.00004 -0.00022 2.30211 R15 2.29752 -0.00001 -0.00001 -0.00001 -0.00002 2.29749 R16 2.78658 -0.00003 -0.00007 -0.00001 -0.00008 2.78650 R17 2.60169 0.00008 0.00018 0.00011 0.00028 2.60197 R18 2.62641 -0.00010 -0.00016 -0.00009 -0.00025 2.62616 R19 2.66505 0.00010 0.00017 0.00007 0.00024 2.66530 R20 2.61875 -0.00003 -0.00010 -0.00004 -0.00014 2.61861 R21 1.91706 0.00001 -0.00005 0.00005 -0.00000 1.91706 R22 2.61802 0.00010 0.00033 0.00008 0.00041 2.61843 R23 2.48609 -0.00004 -0.00006 -0.00001 -0.00008 2.48602 R24 2.46022 0.00001 -0.00004 -0.00001 -0.00005 2.46017 R25 2.58265 0.00004 0.00012 -0.00002 0.00009 2.58274 R26 2.90915 -0.00011 0.00017 -0.00014 0.00003 2.90918 R27 2.92988 -0.00016 -0.00034 -0.00024 -0.00058 2.92930 R28 2.07657 0.00000 0.00014 0.00002 0.00016 2.07672 R29 2.87503 -0.00002 -0.00039 0.00015 -0.00024 2.87479 R30 2.08219 -0.00002 -0.00010 -0.00004 -0.00014 2.08206 R31 2.90686 0.00005 0.00045 -0.00028 0.00017 2.90702 R32 2.08260 -0.00009 0.00001 -0.00004 -0.00003 2.08256 R33 2.06899 -0.00001 -0.00000 -0.00002 -0.00002 2.06897 R34 2.06237 0.00002 -0.00003 0.00001 -0.00002 2.06235 R35 2.05904 -0.00002 -0.00001 -0.00001 -0.00002 2.05902 R36 2.05723 0.00002 0.00005 0.00003 0.00007 2.05731 R37 2.84978 0.00004 0.00020 -0.00004 0.00016 2.84995 R38 2.07327 -0.00002 -0.00004 -0.00003 -0.00008 2.07319 R39 2.06550 0.00002 -0.00003 0.00009 0.00006 2.06556 R40 2.07427 -0.00001 0.00011 -0.00015 -0.00004 2.07423 R41 2.85161 0.00003 0.00014 -0.00001 0.00013 2.85174 R42 2.07394 -0.00006 0.00004 -0.00010 -0.00006 2.07388 R43 2.06624 0.00003 0.00004 0.00006 0.00010 2.06634 R44 2.07375 -0.00001 -0.00029 0.00009 -0.00020 2.07355 R45 2.75181 -0.00005 -0.00009 -0.00003 -0.00012 2.75169 R46 2.82981 0.00009 0.00014 0.00011 0.00025 2.83006 R47 2.68642 0.00000 0.00015 -0.00007 0.00008 2.68650 R48 2.65547 -0.00002 -0.00014 0.00003 -0.00011 2.65536 R49 2.66717 -0.00000 -0.00026 0.00009 -0.00017 2.66700 R50 2.69620 0.00010 -0.00019 0.00017 -0.00002 2.69618 R51 2.62870 -0.00002 0.00025 -0.00018 0.00007 2.62877 R52 2.61165 0.00001 0.00025 -0.00010 0.00015 2.61180 R53 2.04717 0.00001 -0.00004 0.00003 -0.00001 2.04716 R54 2.05185 0.00001 -0.00004 0.00004 0.00001 2.05185 A1 1.75000 -0.00006 -0.00040 -0.00020 -0.00061 1.74939 A2 1.76114 0.00005 0.00034 -0.00007 0.00027 1.76140 A3 2.06494 0.00004 0.00027 0.00030 0.00058 2.06551 A4 1.82256 0.00002 0.00027 0.00022 0.00048 1.82305 A5 2.00335 0.00003 0.00010 -0.00001 0.00009 2.00344 A6 2.02152 -0.00008 -0.00052 -0.00024 -0.00076 2.02075 A7 2.08022 -0.00002 0.00023 -0.00003 0.00021 2.08043 A8 1.90449 0.00003 0.00021 0.00014 0.00035 1.90484 A9 1.93241 -0.00002 0.00000 -0.00024 -0.00023 1.93217 A10 1.91592 -0.00002 0.00070 -0.00004 0.00066 1.91658 A11 1.86846 -0.00010 -0.00040 -0.00001 -0.00041 1.86805 A12 1.85369 0.00007 0.00134 -0.00037 0.00097 1.85466 A13 2.04119 -0.00010 -0.00011 0.00006 -0.00005 2.04114 A14 2.13410 0.00009 0.00002 -0.00003 -0.00001 2.13409 A15 2.10788 0.00002 0.00009 -0.00003 0.00006 2.10794 A16 2.23326 0.00001 0.00001 0.00008 0.00009 2.23335 A17 2.01649 -0.00002 -0.00012 -0.00008 -0.00020 2.01629 A18 2.03303 0.00001 0.00011 0.00000 0.00011 2.03314 A19 2.08590 -0.00002 -0.00000 -0.00005 -0.00006 2.08584 A20 2.06431 -0.00000 0.00009 -0.00007 0.00002 2.06433 A21 1.90449 0.00008 -0.00035 -0.00005 -0.00041 1.90409 A22 1.97845 0.00014 -0.00043 -0.00002 -0.00045 1.97800 A23 1.87031 -0.00004 0.00048 0.00007 0.00055 1.87087 A24 1.93687 -0.00026 0.00015 0.00014 0.00028 1.93715 A25 1.89465 0.00006 -0.00031 0.00005 -0.00026 1.89439 A26 1.87606 0.00003 0.00049 -0.00019 0.00030 1.87636 A27 1.89412 -0.00014 -0.00032 -0.00011 -0.00043 1.89368 A28 1.92004 0.00011 -0.00011 0.00005 -0.00007 1.91998 A29 1.91866 0.00001 -0.00004 0.00012 0.00008 1.91875 A30 1.94688 0.00003 0.00012 0.00010 0.00022 1.94710 A31 1.89234 0.00001 0.00013 -0.00005 0.00007 1.89242 A32 1.89163 -0.00002 0.00024 -0.00010 0.00014 1.89176 A33 1.95367 -0.00016 0.00065 -0.00005 0.00060 1.95427 A34 1.86843 0.00016 0.00079 -0.00022 0.00057 1.86900 A35 1.93116 -0.00005 -0.00038 -0.00002 -0.00039 1.93077 A36 1.94085 0.00002 -0.00064 -0.00013 -0.00078 1.94008 A37 1.87949 0.00003 -0.00038 0.00043 0.00004 1.87953 A38 1.88979 -0.00000 -0.00005 -0.00002 -0.00008 1.88972 A39 1.84526 0.00000 -0.00013 -0.00015 -0.00027 1.84499 A40 1.89776 0.00001 0.00025 0.00001 0.00026 1.89802 A41 1.92307 -0.00003 -0.00020 -0.00028 -0.00048 1.92260 A42 1.93669 -0.00001 -0.00009 0.00002 -0.00007 1.93662 A43 1.93373 0.00002 0.00018 0.00016 0.00034 1.93407 A44 1.92552 0.00000 -0.00002 0.00021 0.00019 1.92571 A45 1.97415 -0.00004 0.00002 -0.00002 0.00000 1.97415 A46 1.86125 -0.00001 -0.00002 0.00006 0.00004 1.86129 A47 1.89498 0.00004 0.00001 0.00010 0.00011 1.89510 A48 1.92406 0.00003 0.00006 -0.00010 -0.00004 1.92403 A49 1.90924 -0.00000 0.00010 -0.00013 -0.00003 1.90921 A50 1.89829 -0.00001 -0.00018 0.00009 -0.00009 1.89820 A51 1.94334 0.00003 0.00017 -0.00002 0.00015 1.94350 A52 1.94383 -0.00001 -0.00023 0.00015 -0.00009 1.94374 A53 1.94220 -0.00002 0.00024 -0.00028 -0.00004 1.94216 A54 1.88544 -0.00001 -0.00010 0.00006 -0.00004 1.88539 A55 1.86083 0.00000 0.00020 -0.00002 0.00017 1.86101 A56 1.88479 -0.00000 -0.00028 0.00013 -0.00015 1.88464 A57 1.95023 -0.00000 -0.00004 -0.00012 -0.00016 1.95008 A58 1.93557 0.00002 0.00014 -0.00019 -0.00006 1.93552 A59 1.94873 -0.00003 0.00033 -0.00011 0.00022 1.94896 A60 1.88086 -0.00001 -0.00039 0.00010 -0.00028 1.88058 A61 1.86352 0.00002 0.00016 0.00009 0.00024 1.86376 A62 1.88131 0.00001 -0.00023 0.00026 0.00003 1.88134 A63 2.08982 0.00001 0.00005 -0.00005 -0.00001 2.08981 A64 2.14008 0.00002 0.00005 0.00009 0.00014 2.14022 A65 2.05329 -0.00003 -0.00010 -0.00003 -0.00014 2.05316 A66 2.06767 -0.00005 0.00002 -0.00008 -0.00006 2.06761 A67 2.02919 -0.00001 -0.00007 -0.00000 -0.00008 2.02912 A68 2.18618 0.00006 0.00006 0.00008 0.00014 2.18632 A69 2.14486 0.00002 0.00006 0.00004 0.00009 2.14495 A70 2.17523 -0.00001 -0.00009 0.00002 -0.00007 2.17516 A71 1.96309 -0.00001 0.00004 -0.00006 -0.00002 1.96307 A72 2.16534 -0.00000 0.00007 0.00003 0.00010 2.16544 A73 2.07466 0.00001 -0.00006 -0.00002 -0.00008 2.07458 A74 2.04314 -0.00001 -0.00001 -0.00001 -0.00002 2.04312 A75 2.05660 0.00001 0.00010 0.00000 0.00010 2.05671 A76 2.14979 -0.00001 0.00006 -0.00005 0.00002 2.14981 A77 2.07677 0.00000 -0.00017 0.00005 -0.00012 2.07665 A78 2.13214 -0.00001 -0.00017 0.00008 -0.00009 2.13205 A79 2.07085 0.00001 0.00007 -0.00005 0.00002 2.07087 A80 2.08013 0.00001 0.00011 -0.00003 0.00007 2.08020 A81 2.09754 0.00008 0.00042 0.00003 0.00045 2.09799 A82 2.08240 -0.00007 -0.00041 -0.00002 -0.00043 2.08198 A83 2.10319 -0.00001 -0.00000 -0.00002 -0.00002 2.10317 A84 2.11017 0.00009 0.00076 -0.00004 0.00072 2.11089 A85 2.10554 -0.00007 -0.00065 0.00003 -0.00063 2.10491 A86 2.06734 -0.00002 -0.00011 0.00002 -0.00009 2.06725 A87 2.10964 0.00002 0.00011 0.00001 0.00012 2.10976 A88 2.09376 -0.00002 -0.00010 0.00002 -0.00007 2.09369 A89 2.07775 0.00000 -0.00001 -0.00005 -0.00006 2.07769 A90 2.12810 0.00001 0.00006 -0.00001 0.00005 2.12815 A91 2.03780 -0.00001 -0.00002 -0.00002 -0.00004 2.03776 A92 2.11725 0.00000 -0.00003 0.00002 -0.00001 2.11723 D1 -3.10178 -0.00001 0.00195 0.00068 0.00264 -3.09914 D2 -1.23391 0.00001 0.00221 0.00084 0.00306 -1.23085 D3 0.99005 -0.00002 0.00198 0.00067 0.00265 0.99270 D4 -2.02342 0.00001 -0.00008 -0.00217 -0.00225 -2.02566 D5 2.44132 -0.00003 -0.00037 -0.00209 -0.00246 2.43886 D6 0.20917 0.00003 0.00004 -0.00194 -0.00191 0.20726 D7 2.74407 -0.00008 0.00049 -0.00160 -0.00112 2.74296 D8 -1.72905 -0.00012 0.00022 -0.00178 -0.00155 -1.73060 D9 0.49195 -0.00011 0.00021 -0.00179 -0.00158 0.49037 D10 -3.13974 0.00007 0.00454 0.00316 0.00770 -3.13204 D11 -1.05916 0.00007 0.00450 0.00310 0.00760 -1.05157 D12 1.05313 0.00006 0.00451 0.00320 0.00770 1.06084 D13 1.62318 -0.00010 0.00972 0.00050 0.01023 1.63340 D14 -0.54486 0.00007 0.01011 0.00037 0.01048 -0.53438 D15 -2.61174 -0.00001 0.00944 0.00057 0.01001 -2.60173 D16 -3.01796 -0.00006 -0.00423 -0.00117 -0.00540 -3.02336 D17 -0.88353 -0.00004 -0.00437 -0.00109 -0.00545 -0.88898 D18 1.19827 0.00001 -0.00417 -0.00110 -0.00528 1.19300 D19 -0.90146 0.00015 0.01236 0.00037 0.01273 -0.88872 D20 -3.03248 0.00011 0.01225 0.00071 0.01295 -3.01953 D21 1.19499 0.00004 0.01204 0.00087 0.01292 1.20791 D22 -1.42564 -0.00003 -0.00129 0.00004 -0.00125 -1.42689 D23 0.69219 -0.00002 -0.00122 -0.00005 -0.00127 0.69092 D24 2.73494 -0.00002 -0.00144 0.00014 -0.00130 2.73364 D25 1.70999 -0.00002 -0.00096 0.00033 -0.00064 1.70936 D26 -2.45536 -0.00001 -0.00088 0.00023 -0.00065 -2.45602 D27 -0.41261 -0.00001 -0.00111 0.00043 -0.00068 -0.41329 D28 0.12918 -0.00001 -0.00003 0.00030 0.00027 0.12945 D29 -2.99499 -0.00001 -0.00023 0.00012 -0.00011 -2.99510 D30 -3.00655 -0.00002 -0.00036 0.00002 -0.00034 -3.00689 D31 0.15247 -0.00002 -0.00056 -0.00015 -0.00072 0.15175 D32 2.99401 0.00001 0.00051 -0.00028 0.00022 2.99423 D33 -0.15442 -0.00000 0.00039 -0.00034 0.00005 -0.15437 D34 -0.15376 0.00002 0.00084 0.00001 0.00086 -0.15291 D35 2.98100 0.00001 0.00073 -0.00005 0.00069 2.98168 D36 3.09135 -0.00001 -0.00055 0.00002 -0.00053 3.09083 D37 -0.04811 0.00002 -0.00002 0.00026 0.00024 -0.04787 D38 -0.01848 -0.00002 -0.00059 0.00001 -0.00059 -0.01907 D39 3.12524 0.00002 -0.00006 0.00024 0.00018 3.12542 D40 -3.12454 -0.00001 -0.00042 0.00032 -0.00009 -3.12464 D41 0.01270 -0.00000 -0.00015 -0.00000 -0.00016 0.01254 D42 -0.01496 -0.00000 -0.00038 0.00034 -0.00004 -0.01500 D43 3.12228 0.00000 -0.00012 0.00001 -0.00011 3.12218 D44 -3.10585 0.00002 0.00061 -0.00011 0.00050 -3.10535 D45 0.03354 -0.00002 0.00007 -0.00035 -0.00029 0.03325 D46 -3.10979 0.00001 -0.00013 0.00003 -0.00011 -3.10990 D47 0.01266 0.00001 0.00009 0.00021 0.00030 0.01297 D48 -0.03690 0.00001 0.00031 0.00008 0.00039 -0.03651 D49 3.11449 0.00001 0.00033 -0.00004 0.00029 3.11478 D50 0.03729 -0.00001 0.00000 -0.00023 -0.00023 0.03706 D51 -3.09164 -0.00000 -0.00064 0.00040 -0.00024 -3.09188 D52 3.12801 0.00005 -0.00446 -0.00037 -0.00483 3.12318 D53 1.00999 -0.00001 -0.00418 -0.00042 -0.00460 1.00539 D54 -1.07164 -0.00002 -0.00462 -0.00032 -0.00494 -1.07658 D55 -0.96286 0.00010 -0.00516 -0.00034 -0.00550 -0.96836 D56 -3.08089 0.00004 -0.00488 -0.00038 -0.00526 -3.08615 D57 1.12067 0.00003 -0.00532 -0.00029 -0.00561 1.11506 D58 1.09518 0.00002 -0.00468 -0.00045 -0.00513 1.09005 D59 -1.02284 -0.00004 -0.00439 -0.00050 -0.00489 -1.02773 D60 -3.10447 -0.00005 -0.00483 -0.00041 -0.00523 -3.10971 D61 -2.86481 -0.00014 -0.00796 -0.00009 -0.00805 -2.87286 D62 -0.77578 -0.00003 -0.00696 -0.00049 -0.00745 -0.78323 D63 1.29201 0.00001 -0.00764 -0.00032 -0.00796 1.28404 D64 1.26804 -0.00015 -0.00729 -0.00011 -0.00740 1.26065 D65 -2.92611 -0.00004 -0.00629 -0.00051 -0.00680 -2.93291 D66 -0.85833 -0.00000 -0.00697 -0.00034 -0.00731 -0.86564 D67 -0.80126 -0.00009 -0.00729 -0.00014 -0.00743 -0.80869 D68 1.28777 0.00002 -0.00629 -0.00054 -0.00683 1.28094 D69 -2.92763 0.00005 -0.00698 -0.00037 -0.00734 -2.93498 D70 0.97361 0.00006 0.00172 0.00054 0.00227 0.97588 D71 -1.08104 0.00006 0.00154 0.00061 0.00215 -1.07889 D72 3.05691 0.00004 0.00151 0.00021 0.00172 3.05862 D73 3.07650 -0.00002 0.00132 0.00050 0.00182 3.07832 D74 1.02186 -0.00003 0.00114 0.00056 0.00170 1.02356 D75 -1.12339 -0.00004 0.00110 0.00016 0.00127 -1.12212 D76 -1.12463 0.00000 0.00169 0.00043 0.00212 -1.12250 D77 3.10391 -0.00001 0.00151 0.00049 0.00201 3.10592 D78 0.95867 -0.00002 0.00148 0.00010 0.00157 0.96024 D79 -1.72526 -0.00006 0.00240 -0.00011 0.00229 -1.72297 D80 2.47592 -0.00005 0.00236 -0.00010 0.00226 2.47818 D81 0.38931 -0.00005 0.00249 -0.00008 0.00242 0.39172 D82 2.41890 0.00001 0.00148 0.00018 0.00165 2.42055 D83 0.33690 0.00003 0.00144 0.00018 0.00163 0.33852 D84 -1.74972 0.00003 0.00157 0.00021 0.00178 -1.74794 D85 0.35732 -0.00004 0.00236 -0.00026 0.00210 0.35942 D86 -1.72468 -0.00003 0.00233 -0.00025 0.00208 -1.72260 D87 2.47189 -0.00003 0.00245 -0.00023 0.00223 2.47412 D88 0.99868 0.00002 0.00166 -0.00014 0.00152 1.00020 D89 -2.13238 0.00001 0.00092 0.00062 0.00154 -2.13084 D90 3.10437 0.00002 0.00148 0.00002 0.00150 3.10587 D91 -0.02670 0.00001 0.00074 0.00079 0.00153 -0.02517 D92 -1.07474 0.00001 0.00113 0.00009 0.00123 -1.07351 D93 2.07738 -0.00000 0.00040 0.00086 0.00125 2.07863 D94 -1.04205 -0.00003 -0.01469 -0.00048 -0.01517 -1.05722 D95 2.08129 -0.00002 -0.01469 -0.00064 -0.01533 2.06596 D96 -3.14095 -0.00003 -0.01427 -0.00040 -0.01467 3.12757 D97 -0.01761 -0.00002 -0.01427 -0.00056 -0.01483 -0.03244 D98 1.04378 -0.00003 -0.01429 -0.00052 -0.01482 1.02897 D99 -2.11607 -0.00002 -0.01429 -0.00069 -0.01498 -2.13105 D100 -0.05679 0.00001 -0.00003 0.00011 0.00008 -0.05671 D101 3.07517 0.00001 -0.00006 0.00023 0.00018 3.07535 D102 3.10357 0.00001 -0.00025 -0.00007 -0.00032 3.10324 D103 -0.04766 0.00001 -0.00027 0.00005 -0.00023 -0.04789 D104 0.01897 -0.00001 0.00053 -0.00037 0.00016 0.01913 D105 -3.11351 -0.00001 0.00055 -0.00048 0.00007 -3.11344 D106 -3.11818 -0.00001 0.00026 -0.00004 0.00023 -3.11796 D107 0.03252 -0.00001 0.00028 -0.00015 0.00014 0.03266 D108 0.05614 -0.00000 -0.00057 0.00019 -0.00038 0.05576 D109 -3.09818 -0.00001 0.00007 -0.00044 -0.00037 -3.09855 D110 -3.07891 0.00001 -0.00047 0.00025 -0.00022 -3.07913 D111 0.04995 0.00000 0.00018 -0.00039 -0.00021 0.04975 D112 3.10820 0.00001 0.00013 0.00021 0.00034 3.10854 D113 -0.10264 0.00001 0.00013 -0.00000 0.00013 -0.10251 D114 -0.04030 -0.00000 0.00002 0.00015 0.00017 -0.04013 D115 3.03204 -0.00000 0.00002 -0.00006 -0.00004 3.03200 D116 3.10853 -0.00001 0.00052 -0.00051 0.00001 3.10855 D117 -0.02354 -0.00000 0.00017 -0.00001 0.00016 -0.02338 D118 -0.02078 -0.00000 -0.00010 0.00010 0.00000 -0.02078 D119 3.13033 0.00000 -0.00045 0.00060 0.00015 3.13048 D120 0.02161 -0.00001 -0.00038 -0.00003 -0.00041 0.02120 D121 -3.10211 -0.00002 -0.00037 0.00013 -0.00025 -3.10236 D122 -3.13063 0.00001 0.00037 -0.00081 -0.00044 -3.13107 D123 0.02883 -0.00000 0.00037 -0.00065 -0.00027 0.02855 D124 3.13181 0.00002 0.00045 -0.00039 0.00005 3.13186 D125 0.05884 0.00002 0.00045 -0.00019 0.00026 0.05911 D126 0.00078 0.00000 -0.00030 0.00037 0.00008 0.00085 D127 -3.07219 0.00000 -0.00030 0.00058 0.00028 -3.07190 D128 3.14088 -0.00001 -0.00019 0.00057 0.00038 3.14127 D129 -0.01066 -0.00001 0.00018 0.00005 0.00023 -0.01043 D130 -0.01853 0.00000 -0.00017 0.00041 0.00024 -0.01829 D131 3.11311 -0.00000 0.00019 -0.00011 0.00008 3.11319 Item Value Threshold Converged? Maximum Force 0.000256 0.002500 YES RMS Force 0.000051 0.001667 YES Maximum Displacement 0.026481 0.010000 NO RMS Displacement 0.006971 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.599355 -0.434849 -0.310376 2 8 0 5.031567 -0.620710 -0.597661 3 8 0 7.196071 -0.719164 -1.782042 4 8 0 6.691290 1.166744 -0.141159 5 8 0 1.640373 0.735664 1.523528 6 8 0 2.669403 -1.983108 -0.678291 7 8 0 0.088255 -2.300463 0.083644 8 8 0 7.214267 -1.232603 0.772970 9 8 0 0.303430 4.013168 0.362006 10 8 0 -4.083821 4.193080 -0.870710 11 7 0 -2.078129 0.086740 0.600189 12 7 0 -1.897621 4.066602 -0.212784 13 7 0 -0.842479 2.040071 0.495817 14 7 0 -4.310088 1.413869 -0.446688 15 6 0 1.597468 -0.554703 0.942525 16 6 0 2.708436 -0.667071 -0.117235 17 6 0 0.215141 -0.909993 0.337703 18 6 0 4.080872 -0.396710 0.480754 19 6 0 -0.925805 -0.519059 1.292623 20 6 0 -4.487110 -4.229662 0.185821 21 6 0 -6.881513 -2.747037 -0.730675 22 6 0 -0.738579 3.396002 0.230145 23 6 0 -1.988122 1.425973 0.293234 24 6 0 -3.147274 3.527450 -0.473292 25 6 0 -3.199566 2.052998 -0.216238 26 6 0 -3.208452 -0.646467 0.259511 27 6 0 -4.335090 0.063338 -0.238392 28 6 0 -4.451764 -2.727313 0.058737 29 6 0 -5.603345 -2.018083 -0.395677 30 6 0 -3.282135 -2.044773 0.376895 31 6 0 -5.515989 -0.646694 -0.543587 32 1 0 7.475538 1.412986 0.376757 33 1 0 7.749342 -1.517133 -1.752705 34 1 0 1.022684 1.334613 1.050027 35 1 0 3.441999 -2.066832 -1.261660 36 1 0 0.878773 -2.558147 -0.429035 37 1 0 -1.789125 5.060675 -0.383621 38 1 0 1.803876 -1.278519 1.743267 39 1 0 2.517748 0.081892 -0.902477 40 1 0 0.098968 -0.332953 -0.593979 41 1 0 4.298961 -1.097327 1.293323 42 1 0 4.152555 0.632148 0.837622 43 1 0 -0.575789 0.215437 2.017332 44 1 0 -1.268223 -1.403182 1.827693 45 1 0 -4.745430 -4.705324 -0.768439 46 1 0 -3.520920 -4.624757 0.510060 47 1 0 -5.245237 -4.550256 0.911953 48 1 0 -6.735142 -3.472443 -1.541078 49 1 0 -7.658831 -2.046090 -1.047079 50 1 0 -7.265929 -3.307556 0.130751 51 1 0 -2.402208 -2.611281 0.656819 52 1 0 -6.355423 -0.064217 -0.911038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2163686 0.0594383 0.0486240 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.1559420403 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94027010 A.U. after 10 cycles Convg = 0.4401D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000117890 RMS 0.000023458 Step number 34 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 5.74D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00115 0.00167 0.00203 0.00233 0.00308 Eigenvalues --- 0.00480 0.00608 0.01095 0.01144 0.01378 Eigenvalues --- 0.01445 0.01563 0.01625 0.01812 0.01890 Eigenvalues --- 0.01920 0.01936 0.01945 0.01990 0.02088 Eigenvalues --- 0.02130 0.02360 0.02466 0.02515 0.02601 Eigenvalues --- 0.02662 0.02771 0.02810 0.02887 0.03350 Eigenvalues --- 0.04418 0.04468 0.04563 0.04758 0.04845 Eigenvalues --- 0.05145 0.05309 0.05371 0.05520 0.05629 Eigenvalues --- 0.05694 0.06063 0.06890 0.07138 0.07173 Eigenvalues --- 0.07251 0.07260 0.07305 0.07377 0.07846 Eigenvalues --- 0.09809 0.11567 0.13347 0.13634 0.14023 Eigenvalues --- 0.14302 0.15529 0.15804 0.15908 0.15957 Eigenvalues --- 0.15976 0.15990 0.16000 0.16005 0.16012 Eigenvalues --- 0.16035 0.16172 0.16205 0.16311 0.16698 Eigenvalues --- 0.17486 0.18017 0.18361 0.18513 0.20302 Eigenvalues --- 0.21008 0.21837 0.22100 0.22279 0.23014 Eigenvalues --- 0.23387 0.23761 0.24079 0.24311 0.24712 Eigenvalues --- 0.24835 0.25001 0.25012 0.25034 0.25058 Eigenvalues --- 0.25165 0.25350 0.26138 0.26873 0.27729 Eigenvalues --- 0.28243 0.29264 0.29396 0.33503 0.33922 Eigenvalues --- 0.34189 0.34254 0.34266 0.34332 0.34383 Eigenvalues --- 0.34484 0.34541 0.34574 0.34612 0.34764 Eigenvalues --- 0.35052 0.35282 0.35373 0.37314 0.39533 Eigenvalues --- 0.39938 0.40572 0.41263 0.41474 0.41990 Eigenvalues --- 0.42484 0.43235 0.43435 0.43717 0.44213 Eigenvalues --- 0.44851 0.45329 0.47168 0.49566 0.50543 Eigenvalues --- 0.51363 0.52010 0.52515 0.53927 0.57054 Eigenvalues --- 0.58512 0.60955 0.61518 0.63546 0.64920 Eigenvalues --- 0.66144 0.67357 0.72084 0.77188 0.81711 Eigenvalues --- 0.94623 0.95567 0.96301 0.99915 1.02830 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.37963 -0.26649 -0.23788 0.00141 0.36184 DIIS coeff's: -0.10884 -0.17669 0.13600 -0.10705 0.00120 DIIS coeff's: 0.06525 -0.02341 -0.00064 -0.00665 -0.00025 DIIS coeff's: -0.00571 0.00100 -0.00211 0.00140 0.00039 DIIS coeff's: 0.00013 -0.00889 -0.00171 -0.00256 0.00056 DIIS coeff's: 0.00005 Cosine: 0.714 > 0.500 Length: 2.239 GDIIS step was calculated using 26 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.00451037 RMS(Int)= 0.00003030 Iteration 2 RMS(Cart)= 0.00003159 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03243 -0.00012 -0.00022 -0.00011 -0.00033 3.03210 R2 3.04868 -0.00005 -0.00008 -0.00001 -0.00009 3.04859 R3 3.04837 0.00004 0.00003 0.00008 0.00011 3.04848 R4 2.79537 0.00006 0.00006 0.00004 0.00010 2.79547 R5 2.74952 0.00005 0.00008 0.00010 0.00018 2.74970 R6 1.83578 -0.00001 -0.00003 0.00000 -0.00002 1.83576 R7 1.83597 -0.00000 -0.00004 0.00003 -0.00001 1.83596 R8 2.67545 0.00003 0.00011 0.00003 0.00013 2.67558 R9 1.85586 0.00000 0.00008 -0.00003 0.00004 1.85591 R10 2.70453 -0.00005 0.00009 -0.00009 0.00000 2.70453 R11 1.83628 -0.00000 -0.00004 0.00003 -0.00001 1.83627 R12 2.68185 0.00010 0.00002 0.00014 0.00016 2.68201 R13 1.84591 -0.00001 -0.00016 0.00015 -0.00001 1.84590 R14 2.30211 0.00001 -0.00005 -0.00001 -0.00006 2.30205 R15 2.29749 0.00000 0.00000 -0.00001 -0.00000 2.29749 R16 2.78650 -0.00002 0.00002 -0.00000 0.00002 2.78652 R17 2.60197 -0.00000 0.00016 0.00000 0.00016 2.60213 R18 2.62616 -0.00000 -0.00017 0.00003 -0.00014 2.62603 R19 2.66530 0.00003 0.00007 0.00005 0.00011 2.66541 R20 2.61861 0.00000 -0.00007 0.00002 -0.00005 2.61855 R21 1.91706 0.00002 -0.00001 0.00003 0.00002 1.91708 R22 2.61843 -0.00001 0.00011 0.00002 0.00013 2.61856 R23 2.48602 -0.00000 -0.00001 -0.00001 -0.00001 2.48600 R24 2.46017 0.00002 0.00003 0.00002 0.00005 2.46022 R25 2.58274 -0.00000 -0.00005 -0.00001 -0.00007 2.58267 R26 2.90918 -0.00002 -0.00002 0.00003 0.00000 2.90918 R27 2.92930 -0.00004 -0.00010 -0.00006 -0.00016 2.92914 R28 2.07672 -0.00000 0.00003 -0.00002 0.00001 2.07674 R29 2.87479 0.00001 -0.00009 0.00007 -0.00002 2.87477 R30 2.08206 0.00001 -0.00007 0.00005 -0.00002 2.08204 R31 2.90702 0.00004 0.00017 -0.00001 0.00016 2.90718 R32 2.08256 -0.00003 -0.00007 0.00004 -0.00003 2.08253 R33 2.06897 -0.00000 -0.00002 0.00002 -0.00000 2.06896 R34 2.06235 -0.00000 0.00002 -0.00004 -0.00001 2.06234 R35 2.05902 -0.00000 -0.00002 0.00001 -0.00001 2.05901 R36 2.05731 -0.00000 -0.00002 0.00002 -0.00000 2.05730 R37 2.84995 -0.00000 -0.00008 -0.00008 -0.00016 2.84979 R38 2.07319 0.00001 0.00003 -0.00002 0.00001 2.07320 R39 2.06556 -0.00000 -0.00003 -0.00002 -0.00005 2.06552 R40 2.07423 -0.00001 0.00020 -0.00005 0.00015 2.07438 R41 2.85174 -0.00001 -0.00024 0.00001 -0.00023 2.85151 R42 2.07388 0.00002 -0.00006 0.00010 0.00004 2.07391 R43 2.06634 -0.00001 -0.00008 -0.00001 -0.00009 2.06626 R44 2.07355 0.00001 0.00027 -0.00000 0.00027 2.07382 R45 2.75169 -0.00002 -0.00015 -0.00000 -0.00015 2.75153 R46 2.83006 0.00003 0.00008 0.00005 0.00013 2.83019 R47 2.68650 -0.00001 -0.00000 -0.00004 -0.00004 2.68646 R48 2.65536 0.00003 0.00021 0.00004 0.00025 2.65561 R49 2.66700 0.00005 0.00018 0.00005 0.00024 2.66724 R50 2.69618 0.00002 0.00005 0.00012 0.00017 2.69636 R51 2.62877 -0.00002 -0.00030 0.00004 -0.00025 2.62852 R52 2.61180 -0.00003 -0.00020 -0.00006 -0.00026 2.61155 R53 2.04716 0.00001 -0.00002 0.00004 0.00002 2.04717 R54 2.05185 0.00001 -0.00002 0.00001 -0.00001 2.05184 A1 1.74939 0.00002 -0.00018 0.00013 -0.00005 1.74934 A2 1.76140 0.00001 0.00010 -0.00010 0.00001 1.76141 A3 2.06551 -0.00001 0.00027 0.00003 0.00029 2.06581 A4 1.82305 -0.00002 0.00028 0.00006 0.00034 1.82339 A5 2.00344 -0.00000 -0.00011 -0.00011 -0.00022 2.00323 A6 2.02075 -0.00000 -0.00032 0.00001 -0.00031 2.02044 A7 2.08043 -0.00003 0.00002 -0.00007 -0.00006 2.08037 A8 1.90484 -0.00001 -0.00009 -0.00022 -0.00031 1.90453 A9 1.93217 -0.00003 -0.00017 -0.00019 -0.00036 1.93182 A10 1.91658 -0.00000 0.00009 0.00014 0.00023 1.91680 A11 1.86805 0.00000 -0.00014 0.00015 0.00001 1.86806 A12 1.85466 0.00002 0.00016 -0.00005 0.00011 1.85477 A13 2.04114 -0.00007 -0.00002 -0.00006 -0.00009 2.04106 A14 2.13409 0.00006 -0.00002 0.00008 0.00006 2.13416 A15 2.10794 0.00001 0.00004 -0.00002 0.00002 2.10796 A16 2.23335 0.00001 0.00003 0.00003 0.00006 2.23342 A17 2.01629 -0.00001 -0.00007 -0.00002 -0.00010 2.01619 A18 2.03314 -0.00000 0.00005 -0.00001 0.00003 2.03318 A19 2.08584 -0.00001 -0.00006 -0.00001 -0.00007 2.08578 A20 2.06433 -0.00000 0.00005 -0.00002 0.00003 2.06436 A21 1.90409 0.00002 -0.00025 0.00004 -0.00021 1.90388 A22 1.97800 0.00000 -0.00006 0.00009 0.00003 1.97803 A23 1.87087 -0.00000 -0.00001 0.00006 0.00006 1.87092 A24 1.93715 -0.00003 0.00016 0.00003 0.00018 1.93733 A25 1.89439 0.00000 0.00019 -0.00009 0.00010 1.89448 A26 1.87636 0.00000 -0.00002 -0.00013 -0.00016 1.87620 A27 1.89368 -0.00002 0.00008 0.00009 0.00017 1.89386 A28 1.91998 0.00002 0.00003 -0.00010 -0.00008 1.91990 A29 1.91875 0.00000 0.00005 0.00001 0.00006 1.91881 A30 1.94710 0.00000 0.00005 0.00003 0.00008 1.94718 A31 1.89242 0.00001 -0.00009 -0.00003 -0.00012 1.89229 A32 1.89176 -0.00001 -0.00011 0.00001 -0.00011 1.89166 A33 1.95427 -0.00002 -0.00006 -0.00002 -0.00008 1.95419 A34 1.86900 0.00002 -0.00006 -0.00007 -0.00012 1.86888 A35 1.93077 -0.00002 -0.00012 0.00002 -0.00010 1.93067 A36 1.94008 0.00001 -0.00016 0.00023 0.00006 1.94014 A37 1.87953 -0.00000 0.00028 -0.00012 0.00017 1.87970 A38 1.88972 0.00001 0.00012 -0.00004 0.00008 1.88979 A39 1.84499 0.00000 -0.00007 -0.00002 -0.00009 1.84490 A40 1.89802 -0.00000 0.00002 0.00005 0.00006 1.89808 A41 1.92260 -0.00001 -0.00003 -0.00022 -0.00025 1.92235 A42 1.93662 -0.00000 -0.00009 0.00009 0.00001 1.93663 A43 1.93407 0.00001 0.00006 0.00003 0.00009 1.93416 A44 1.92571 0.00000 0.00011 0.00005 0.00016 1.92587 A45 1.97415 -0.00002 -0.00006 0.00006 0.00001 1.97416 A46 1.86129 -0.00002 0.00006 -0.00006 -0.00000 1.86129 A47 1.89510 0.00002 0.00002 -0.00006 -0.00004 1.89505 A48 1.92403 0.00002 0.00020 -0.00005 0.00015 1.92418 A49 1.90921 -0.00000 -0.00014 0.00002 -0.00012 1.90909 A50 1.89820 -0.00000 -0.00008 0.00009 0.00001 1.89821 A51 1.94350 -0.00000 0.00036 -0.00024 0.00012 1.94362 A52 1.94374 -0.00000 0.00015 0.00008 0.00022 1.94396 A53 1.94216 -0.00000 -0.00066 0.00013 -0.00053 1.94163 A54 1.88539 0.00000 0.00015 0.00011 0.00025 1.88565 A55 1.86101 -0.00000 -0.00012 -0.00010 -0.00022 1.86078 A56 1.88464 0.00000 0.00013 0.00003 0.00016 1.88480 A57 1.95008 -0.00002 0.00034 -0.00019 0.00015 1.95022 A58 1.93552 0.00000 0.00021 -0.00006 0.00015 1.93566 A59 1.94896 -0.00001 -0.00093 0.00031 -0.00062 1.94834 A60 1.88058 0.00001 0.00027 0.00007 0.00034 1.88093 A61 1.86376 0.00001 -0.00009 -0.00007 -0.00016 1.86360 A62 1.88134 0.00001 0.00022 -0.00006 0.00016 1.88150 A63 2.08981 0.00000 0.00005 -0.00004 0.00001 2.08982 A64 2.14022 0.00000 -0.00001 0.00006 0.00005 2.14027 A65 2.05316 -0.00001 -0.00004 -0.00002 -0.00006 2.05309 A66 2.06761 -0.00003 -0.00005 -0.00004 -0.00009 2.06752 A67 2.02912 -0.00000 -0.00004 -0.00001 -0.00005 2.02907 A68 2.18632 0.00003 0.00010 0.00004 0.00014 2.18645 A69 2.14495 0.00001 0.00002 0.00003 0.00005 2.14500 A70 2.17516 0.00000 -0.00001 0.00000 -0.00001 2.17515 A71 1.96307 -0.00001 -0.00001 -0.00003 -0.00004 1.96303 A72 2.16544 -0.00001 0.00001 0.00000 0.00001 2.16545 A73 2.07458 0.00002 0.00001 0.00001 0.00001 2.07459 A74 2.04312 -0.00002 -0.00001 -0.00001 -0.00002 2.04310 A75 2.05671 -0.00001 0.00005 -0.00001 0.00004 2.05674 A76 2.14981 -0.00001 -0.00010 0.00001 -0.00010 2.14971 A77 2.07665 0.00001 0.00006 0.00000 0.00006 2.07671 A78 2.13205 0.00001 -0.00006 0.00002 -0.00004 2.13202 A79 2.07087 0.00001 -0.00000 -0.00003 -0.00004 2.07083 A80 2.08020 -0.00001 0.00006 0.00001 0.00007 2.08027 A81 2.09799 -0.00006 -0.00100 -0.00003 -0.00103 2.09696 A82 2.08198 0.00006 0.00087 0.00003 0.00090 2.08287 A83 2.10317 0.00000 0.00013 0.00000 0.00013 2.10331 A84 2.11089 -0.00009 -0.00120 0.00001 -0.00120 2.10969 A85 2.10491 0.00008 0.00105 0.00002 0.00107 2.10598 A86 2.06725 0.00001 0.00016 -0.00003 0.00012 2.06737 A87 2.10976 -0.00001 -0.00018 -0.00002 -0.00020 2.10956 A88 2.09369 -0.00001 0.00004 -0.00004 -0.00000 2.09368 A89 2.07769 0.00001 0.00014 0.00006 0.00020 2.07789 A90 2.12815 -0.00001 -0.00022 0.00003 -0.00019 2.12795 A91 2.03776 0.00000 0.00013 -0.00006 0.00007 2.03783 A92 2.11723 0.00000 0.00009 0.00004 0.00013 2.11736 D1 -3.09914 -0.00000 -0.00067 0.00050 -0.00017 -3.09931 D2 -1.23085 -0.00001 -0.00039 0.00057 0.00017 -1.23068 D3 0.99270 -0.00002 -0.00055 0.00052 -0.00003 0.99267 D4 -2.02566 -0.00000 -0.00444 -0.00148 -0.00591 -2.03158 D5 2.43886 -0.00001 -0.00457 -0.00143 -0.00599 2.43287 D6 0.20726 0.00000 -0.00430 -0.00141 -0.00571 0.20155 D7 2.74296 -0.00012 -0.00184 -0.00180 -0.00364 2.73932 D8 -1.73060 -0.00009 -0.00192 -0.00168 -0.00360 -1.73420 D9 0.49037 -0.00011 -0.00206 -0.00176 -0.00382 0.48655 D10 -3.13204 0.00006 0.00182 0.00291 0.00473 -3.12731 D11 -1.05157 0.00006 0.00169 0.00303 0.00473 -1.04684 D12 1.06084 0.00006 0.00181 0.00300 0.00481 1.06565 D13 1.63340 -0.00003 0.00095 0.00026 0.00121 1.63461 D14 -0.53438 -0.00001 0.00097 0.00013 0.00111 -0.53327 D15 -2.60173 -0.00002 0.00104 0.00021 0.00125 -2.60048 D16 -3.02336 -0.00001 -0.00254 -0.00005 -0.00259 -3.02595 D17 -0.88898 -0.00001 -0.00241 -0.00002 -0.00243 -0.89141 D18 1.19300 -0.00001 -0.00250 -0.00007 -0.00258 1.19042 D19 -0.88872 0.00003 0.00002 0.00037 0.00039 -0.88833 D20 -3.01953 0.00002 0.00031 0.00014 0.00044 -3.01908 D21 1.20791 0.00001 0.00026 0.00022 0.00048 1.20839 D22 -1.42689 -0.00001 -0.00044 -0.00022 -0.00066 -1.42755 D23 0.69092 -0.00001 -0.00018 -0.00028 -0.00047 0.69045 D24 2.73364 -0.00001 -0.00024 -0.00024 -0.00048 2.73316 D25 1.70936 -0.00002 -0.00031 -0.00014 -0.00045 1.70891 D26 -2.45602 -0.00001 -0.00005 -0.00021 -0.00026 -2.45627 D27 -0.41329 -0.00001 -0.00011 -0.00016 -0.00027 -0.41356 D28 0.12945 -0.00001 -0.00001 0.00007 0.00006 0.12951 D29 -2.99510 -0.00000 -0.00023 0.00030 0.00006 -2.99503 D30 -3.00689 -0.00000 -0.00015 -0.00000 -0.00015 -3.00704 D31 0.15175 -0.00000 -0.00037 0.00022 -0.00015 0.15161 D32 2.99423 0.00000 0.00017 -0.00022 -0.00005 2.99418 D33 -0.15437 -0.00000 -0.00020 -0.00009 -0.00029 -0.15465 D34 -0.15291 0.00000 0.00031 -0.00014 0.00017 -0.15273 D35 2.98168 -0.00000 -0.00006 -0.00001 -0.00006 2.98162 D36 3.09083 0.00001 0.00003 0.00011 0.00014 3.09096 D37 -0.04787 0.00000 -0.00000 0.00005 0.00004 -0.04782 D38 -0.01907 0.00001 0.00001 0.00011 0.00012 -0.01895 D39 3.12542 -0.00000 -0.00003 0.00005 0.00002 3.12545 D40 -3.12464 -0.00000 -0.00000 0.00003 0.00003 -3.12460 D41 0.01254 0.00001 0.00009 0.00013 0.00022 0.01276 D42 -0.01500 0.00000 0.00002 0.00003 0.00005 -0.01495 D43 3.12218 0.00001 0.00011 0.00013 0.00024 3.12241 D44 -3.10535 -0.00001 -0.00010 -0.00021 -0.00031 -3.10566 D45 0.03325 -0.00000 -0.00007 -0.00015 -0.00021 0.03304 D46 -3.10990 0.00000 -0.00019 0.00030 0.00011 -3.10979 D47 0.01297 -0.00000 0.00005 0.00005 0.00010 0.01307 D48 -0.03651 -0.00000 0.00006 -0.00009 -0.00003 -0.03655 D49 3.11478 -0.00000 -0.00003 -0.00009 -0.00012 3.11466 D50 0.03706 0.00000 -0.00011 0.00018 0.00007 0.03713 D51 -3.09188 0.00000 0.00012 -0.00005 0.00006 -3.09181 D52 3.12318 0.00001 0.00004 -0.00026 -0.00022 3.12296 D53 1.00539 0.00000 -0.00007 -0.00021 -0.00029 1.00510 D54 -1.07658 0.00001 0.00010 -0.00022 -0.00012 -1.07671 D55 -0.96836 0.00001 -0.00010 -0.00011 -0.00020 -0.96857 D56 -3.08615 0.00000 -0.00022 -0.00005 -0.00027 -3.08642 D57 1.11506 0.00001 -0.00005 -0.00006 -0.00011 1.11495 D58 1.09005 0.00000 0.00008 -0.00031 -0.00023 1.08983 D59 -1.02773 -0.00001 -0.00004 -0.00026 -0.00029 -1.02803 D60 -3.10971 -0.00000 0.00013 -0.00026 -0.00013 -3.10984 D61 -2.87286 -0.00003 -0.00047 0.00003 -0.00044 -2.87329 D62 -0.78323 -0.00001 -0.00069 0.00009 -0.00060 -0.78383 D63 1.28404 0.00001 -0.00047 0.00010 -0.00038 1.28367 D64 1.26065 -0.00004 -0.00022 -0.00011 -0.00033 1.26032 D65 -2.93291 -0.00002 -0.00044 -0.00005 -0.00049 -2.93341 D66 -0.86564 0.00000 -0.00022 -0.00004 -0.00026 -0.86590 D67 -0.80869 -0.00003 -0.00052 0.00007 -0.00045 -0.80914 D68 1.28094 -0.00000 -0.00074 0.00013 -0.00062 1.28031 D69 -2.93498 0.00001 -0.00053 0.00014 -0.00039 -2.93537 D70 0.97588 0.00001 0.00037 -0.00014 0.00024 0.97611 D71 -1.07889 0.00001 0.00044 -0.00023 0.00021 -1.07868 D72 3.05862 0.00000 0.00033 -0.00039 -0.00007 3.05856 D73 3.07832 -0.00001 0.00053 -0.00008 0.00045 3.07877 D74 1.02356 -0.00000 0.00059 -0.00017 0.00042 1.02398 D75 -1.12212 -0.00001 0.00048 -0.00033 0.00015 -1.12197 D76 -1.12250 -0.00000 0.00037 -0.00009 0.00028 -1.12223 D77 3.10592 -0.00000 0.00044 -0.00019 0.00025 3.10617 D78 0.96024 -0.00001 0.00032 -0.00035 -0.00002 0.96022 D79 -1.72297 -0.00002 -0.00056 -0.00011 -0.00067 -1.72365 D80 2.47818 -0.00001 -0.00074 -0.00004 -0.00078 2.47741 D81 0.39172 -0.00001 -0.00068 -0.00013 -0.00081 0.39091 D82 2.42055 -0.00001 -0.00035 -0.00018 -0.00053 2.42002 D83 0.33852 0.00000 -0.00053 -0.00011 -0.00064 0.33788 D84 -1.74794 -0.00001 -0.00047 -0.00020 -0.00067 -1.74861 D85 0.35942 -0.00003 -0.00067 -0.00015 -0.00082 0.35861 D86 -1.72260 -0.00001 -0.00085 -0.00008 -0.00092 -1.72353 D87 2.47412 -0.00002 -0.00078 -0.00017 -0.00095 2.47317 D88 1.00020 -0.00000 -0.00842 0.00022 -0.00820 0.99199 D89 -2.13084 0.00000 -0.00888 0.00040 -0.00848 -2.13932 D90 3.10587 0.00000 -0.00789 0.00025 -0.00764 3.09823 D91 -0.02517 0.00000 -0.00835 0.00043 -0.00792 -0.03309 D92 -1.07351 0.00000 -0.00807 0.00042 -0.00765 -1.08117 D93 2.07863 0.00000 -0.00853 0.00060 -0.00793 2.07070 D94 -1.05722 0.00002 0.01806 -0.00002 0.01805 -1.03917 D95 2.06596 0.00001 0.01835 -0.00033 0.01802 2.08397 D96 3.12757 0.00002 0.01735 0.00006 0.01741 -3.13821 D97 -0.03244 0.00001 0.01763 -0.00025 0.01738 -0.01506 D98 1.02897 0.00001 0.01755 -0.00003 0.01752 1.04649 D99 -2.13105 -0.00000 0.01784 -0.00034 0.01750 -2.11355 D100 -0.05671 0.00000 0.00019 -0.00011 0.00008 -0.05663 D101 3.07535 0.00000 0.00028 -0.00011 0.00017 3.07551 D102 3.10324 0.00001 -0.00005 0.00013 0.00009 3.10333 D103 -0.04789 0.00001 0.00004 0.00013 0.00017 -0.04771 D104 0.01913 -0.00000 0.00007 -0.00011 -0.00004 0.01909 D105 -3.11344 -0.00000 -0.00001 -0.00011 -0.00012 -3.11356 D106 -3.11796 -0.00001 -0.00002 -0.00021 -0.00023 -3.11818 D107 0.03266 -0.00001 -0.00010 -0.00021 -0.00031 0.03235 D108 0.05576 -0.00000 -0.00006 -0.00007 -0.00013 0.05563 D109 -3.09855 -0.00000 -0.00030 0.00017 -0.00013 -3.09868 D110 -3.07913 0.00000 0.00029 -0.00019 0.00010 -3.07903 D111 0.04975 0.00000 0.00006 0.00004 0.00010 0.04984 D112 3.10854 0.00000 0.00026 -0.00020 0.00006 3.10860 D113 -0.10251 0.00000 0.00014 -0.00012 0.00002 -0.10250 D114 -0.04013 -0.00000 -0.00012 -0.00006 -0.00018 -0.04031 D115 3.03200 -0.00000 -0.00024 0.00001 -0.00022 3.03177 D116 3.10855 -0.00000 -0.00022 0.00030 0.00008 3.10863 D117 -0.02338 -0.00000 -0.00017 0.00020 0.00003 -0.02335 D118 -0.02078 -0.00000 0.00001 0.00007 0.00008 -0.02070 D119 3.13048 -0.00000 0.00005 -0.00003 0.00003 3.13051 D120 0.02120 -0.00001 -0.00023 0.00001 -0.00022 0.02098 D121 -3.10236 0.00000 -0.00053 0.00032 -0.00020 -3.10256 D122 -3.13107 -0.00001 0.00024 -0.00017 0.00007 -3.13101 D123 0.02855 0.00000 -0.00005 0.00013 0.00008 0.02863 D124 3.13186 0.00000 0.00056 -0.00020 0.00036 3.13222 D125 0.05911 0.00000 0.00069 -0.00027 0.00042 0.05952 D126 0.00085 0.00000 0.00012 -0.00002 0.00009 0.00095 D127 -3.07190 0.00000 0.00024 -0.00009 0.00015 -3.07176 D128 3.14127 0.00001 -0.00026 0.00014 -0.00012 3.14114 D129 -0.01043 0.00001 -0.00031 0.00025 -0.00007 -0.01050 D130 -0.01829 -0.00000 -0.00001 -0.00016 -0.00017 -0.01846 D131 3.11319 -0.00000 -0.00006 -0.00005 -0.00011 3.11308 Item Value Threshold Converged? Maximum Force 0.000118 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.034425 0.010000 NO RMS Displacement 0.004510 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.599560 -0.435870 -0.310425 2 8 0 5.031615 -0.617184 -0.598787 3 8 0 7.196210 -0.719280 -1.782240 4 8 0 6.695464 1.165201 -0.137953 5 8 0 1.640029 0.739468 1.520938 6 8 0 2.670805 -1.982046 -0.676754 7 8 0 0.089606 -2.299826 0.085642 8 8 0 7.212297 -1.236987 0.771744 9 8 0 0.300546 4.015193 0.362286 10 8 0 -4.086531 4.191799 -0.871687 11 7 0 -2.078280 0.087010 0.600146 12 7 0 -1.900404 4.066935 -0.213187 13 7 0 -0.843905 2.041151 0.495742 14 7 0 -4.311025 1.412467 -0.446972 15 6 0 1.597662 -0.551902 0.941954 16 6 0 2.708673 -0.665135 -0.117674 17 6 0 0.215491 -0.908863 0.337975 18 6 0 4.080962 -0.392698 0.479690 19 6 0 -0.925581 -0.517812 1.292831 20 6 0 -4.485668 -4.230851 0.186144 21 6 0 -6.878709 -2.751583 -0.729945 22 6 0 -0.740905 3.397221 0.230076 23 6 0 -1.989148 1.426357 0.293057 24 6 0 -3.149589 3.526904 -0.473977 25 6 0 -3.200933 2.052413 -0.216561 26 6 0 -3.208069 -0.646946 0.259608 27 6 0 -4.335140 0.061982 -0.238508 28 6 0 -4.449780 -2.728604 0.059009 29 6 0 -5.601919 -2.020192 -0.395555 30 6 0 -3.280664 -2.045432 0.377114 31 6 0 -5.515655 -0.648904 -0.543781 32 1 0 7.478383 1.407894 0.383629 33 1 0 7.751669 -1.515699 -1.752507 34 1 0 1.021243 1.337274 1.047376 35 1 0 3.442167 -2.065155 -1.261833 36 1 0 0.880327 -2.557701 -0.426620 37 1 0 -1.792537 5.061092 -0.384015 38 1 0 1.804439 -1.274406 1.743793 39 1 0 2.517329 0.082522 -0.903989 40 1 0 0.098522 -0.333152 -0.594411 41 1 0 4.299889 -1.092057 1.293115 42 1 0 4.151919 0.636742 0.834997 43 1 0 -0.575938 0.217237 2.017150 44 1 0 -1.267530 -1.401841 1.828356 45 1 0 -4.752301 -4.706211 -0.765982 46 1 0 -3.517540 -4.627185 0.502919 47 1 0 -5.238735 -4.550250 0.918163 48 1 0 -6.727189 -3.490100 -1.527484 49 1 0 -7.651966 -2.054166 -1.063474 50 1 0 -7.271016 -3.297847 0.137243 51 1 0 -2.400268 -2.611237 0.657017 52 1 0 -6.355447 -0.067074 -0.911424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2163047 0.0594365 0.0486182 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.1208185775 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94026980 A.U. after 9 cycles Convg = 0.7268D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000237798 RMS 0.000035326 Step number 35 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.55D-01 RLast= 5.01D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00111 0.00163 0.00212 0.00249 0.00303 Eigenvalues --- 0.00474 0.00590 0.00967 0.01139 0.01376 Eigenvalues --- 0.01443 0.01557 0.01622 0.01810 0.01838 Eigenvalues --- 0.01916 0.01937 0.01946 0.01980 0.02080 Eigenvalues --- 0.02121 0.02186 0.02367 0.02510 0.02586 Eigenvalues --- 0.02646 0.02771 0.02810 0.02880 0.03354 Eigenvalues --- 0.04128 0.04443 0.04476 0.04611 0.04854 Eigenvalues --- 0.05122 0.05191 0.05367 0.05442 0.05624 Eigenvalues --- 0.05691 0.06061 0.06917 0.07120 0.07170 Eigenvalues --- 0.07247 0.07257 0.07316 0.07393 0.07917 Eigenvalues --- 0.09810 0.11567 0.13367 0.13636 0.14025 Eigenvalues --- 0.14325 0.15529 0.15789 0.15914 0.15959 Eigenvalues --- 0.15962 0.15978 0.15999 0.16001 0.16016 Eigenvalues --- 0.16032 0.16189 0.16227 0.16279 0.16836 Eigenvalues --- 0.17510 0.17995 0.18360 0.18578 0.20311 Eigenvalues --- 0.21004 0.21838 0.22110 0.22283 0.23006 Eigenvalues --- 0.23458 0.23772 0.24070 0.24282 0.24707 Eigenvalues --- 0.24793 0.25000 0.25008 0.25033 0.25048 Eigenvalues --- 0.25177 0.25331 0.26137 0.26827 0.27731 Eigenvalues --- 0.28462 0.29072 0.29613 0.33501 0.33946 Eigenvalues --- 0.34192 0.34261 0.34284 0.34330 0.34382 Eigenvalues --- 0.34498 0.34536 0.34576 0.34605 0.34765 Eigenvalues --- 0.35049 0.35286 0.35386 0.37386 0.39662 Eigenvalues --- 0.39946 0.40488 0.41175 0.41592 0.42052 Eigenvalues --- 0.42510 0.43237 0.43426 0.43718 0.44172 Eigenvalues --- 0.44873 0.45592 0.47431 0.49560 0.50695 Eigenvalues --- 0.51360 0.52033 0.52766 0.53930 0.57150 Eigenvalues --- 0.58543 0.61119 0.61539 0.63710 0.64920 Eigenvalues --- 0.66158 0.67352 0.71865 0.77189 0.81733 Eigenvalues --- 0.94652 0.95283 0.96377 0.99872 1.02742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.29564 0.47176 -0.78745 -0.23618 0.44864 DIIS coeff's: -0.13345 -0.15006 -0.00045 0.16017 -0.04005 DIIS coeff's: -0.06303 0.00834 0.05922 0.01007 -0.04337 DIIS coeff's: -0.00257 0.00688 0.01103 0.00390 -0.00924 DIIS coeff's: 0.00210 0.00111 -0.00986 -0.00509 0.00231 DIIS coeff's: -0.00061 0.00023 Cosine: 0.774 > 0.500 Length: 0.926 GDIIS step was calculated using 27 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.00506761 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03210 -0.00005 -0.00034 -0.00003 -0.00037 3.03173 R2 3.04859 -0.00002 -0.00014 0.00000 -0.00013 3.04845 R3 3.04848 0.00006 0.00002 0.00012 0.00013 3.04862 R4 2.79547 0.00002 0.00011 -0.00000 0.00011 2.79558 R5 2.74970 0.00001 0.00020 0.00005 0.00025 2.74995 R6 1.83576 -0.00000 -0.00002 0.00001 -0.00001 1.83575 R7 1.83596 0.00000 -0.00004 0.00004 -0.00000 1.83596 R8 2.67558 -0.00003 0.00011 -0.00006 0.00005 2.67563 R9 1.85591 -0.00001 0.00007 -0.00007 0.00000 1.85591 R10 2.70453 -0.00006 -0.00006 -0.00001 -0.00007 2.70445 R11 1.83627 -0.00001 -0.00004 0.00001 -0.00003 1.83624 R12 2.68201 0.00006 0.00022 -0.00000 0.00021 2.68222 R13 1.84590 0.00000 -0.00012 0.00009 -0.00002 1.84587 R14 2.30205 0.00003 -0.00008 0.00001 -0.00007 2.30197 R15 2.29749 0.00000 -0.00000 -0.00001 -0.00001 2.29748 R16 2.78652 -0.00000 -0.00001 -0.00001 -0.00002 2.78650 R17 2.60213 -0.00001 0.00017 -0.00001 0.00015 2.60229 R18 2.62603 0.00003 -0.00014 0.00004 -0.00010 2.62593 R19 2.66541 -0.00001 0.00012 0.00001 0.00013 2.66555 R20 2.61855 0.00001 -0.00010 0.00003 -0.00007 2.61849 R21 1.91708 0.00001 0.00001 0.00001 0.00003 1.91711 R22 2.61856 -0.00004 0.00017 -0.00003 0.00014 2.61869 R23 2.48600 0.00001 -0.00004 0.00001 -0.00003 2.48597 R24 2.46022 0.00000 0.00000 0.00002 0.00002 2.46024 R25 2.58267 -0.00001 -0.00001 -0.00000 -0.00001 2.58266 R26 2.90918 -0.00004 -0.00005 0.00007 0.00002 2.90920 R27 2.92914 -0.00003 -0.00025 -0.00000 -0.00025 2.92889 R28 2.07674 0.00000 0.00005 0.00000 0.00005 2.07678 R29 2.87477 0.00002 -0.00002 0.00003 0.00001 2.87478 R30 2.08204 0.00001 -0.00007 0.00006 -0.00002 2.08202 R31 2.90718 -0.00000 0.00008 -0.00000 0.00008 2.90726 R32 2.08253 -0.00001 -0.00012 0.00007 -0.00004 2.08249 R33 2.06896 -0.00000 -0.00002 0.00001 -0.00001 2.06895 R34 2.06234 -0.00000 0.00000 -0.00003 -0.00003 2.06231 R35 2.05901 0.00000 0.00000 -0.00000 -0.00000 2.05901 R36 2.05730 -0.00000 -0.00001 0.00003 0.00002 2.05733 R37 2.84979 0.00004 0.00011 -0.00004 0.00006 2.84985 R38 2.07320 -0.00003 -0.00004 0.00003 -0.00001 2.07319 R39 2.06552 0.00002 0.00004 -0.00005 -0.00000 2.06551 R40 2.07438 -0.00002 -0.00004 0.00003 -0.00001 2.07437 R41 2.85151 0.00006 0.00013 -0.00003 0.00010 2.85161 R42 2.07391 -0.00008 -0.00014 0.00012 -0.00002 2.07389 R43 2.06626 0.00002 0.00007 -0.00005 0.00002 2.06628 R44 2.07382 -0.00002 -0.00007 -0.00003 -0.00010 2.07372 R45 2.75153 0.00002 -0.00012 0.00005 -0.00008 2.75146 R46 2.83019 -0.00001 0.00017 -0.00001 0.00016 2.83035 R47 2.68646 -0.00002 -0.00003 -0.00002 -0.00005 2.68641 R48 2.65561 -0.00004 0.00007 -0.00003 0.00004 2.65565 R49 2.66724 -0.00002 0.00003 0.00001 0.00004 2.66728 R50 2.69636 0.00013 0.00020 -0.00007 0.00013 2.69648 R51 2.62852 0.00002 -0.00014 0.00010 -0.00004 2.62848 R52 2.61155 0.00002 -0.00004 0.00002 -0.00003 2.61152 R53 2.04717 0.00001 0.00002 0.00001 0.00003 2.04721 R54 2.05184 0.00001 0.00003 -0.00001 0.00003 2.05187 A1 1.74934 -0.00005 -0.00020 -0.00015 -0.00035 1.74899 A2 1.76141 0.00005 0.00019 0.00018 0.00037 1.76178 A3 2.06581 0.00000 0.00026 -0.00001 0.00026 2.06606 A4 1.82339 0.00001 0.00016 0.00013 0.00029 1.82368 A5 2.00323 0.00002 0.00006 -0.00003 0.00003 2.00325 A6 2.02044 -0.00003 -0.00043 -0.00009 -0.00053 2.01991 A7 2.08037 -0.00002 -0.00004 -0.00007 -0.00011 2.08026 A8 1.90453 0.00001 0.00024 -0.00021 0.00003 1.90456 A9 1.93182 -0.00000 -0.00026 -0.00008 -0.00034 1.93148 A10 1.91680 -0.00002 0.00007 0.00005 0.00012 1.91692 A11 1.86806 -0.00001 -0.00008 0.00005 -0.00003 1.86804 A12 1.85477 -0.00001 0.00015 -0.00008 0.00007 1.85484 A13 2.04106 0.00003 0.00001 0.00007 0.00008 2.04114 A14 2.13416 -0.00002 -0.00001 -0.00006 -0.00007 2.13409 A15 2.10796 -0.00000 0.00000 -0.00001 -0.00001 2.10795 A16 2.23342 -0.00000 0.00007 -0.00001 0.00006 2.23348 A17 2.01619 0.00000 -0.00012 0.00002 -0.00010 2.01609 A18 2.03318 -0.00000 0.00005 -0.00001 0.00004 2.03321 A19 2.08578 0.00001 -0.00007 0.00002 -0.00005 2.08573 A20 2.06436 -0.00000 -0.00001 -0.00000 -0.00001 2.06435 A21 1.90388 0.00005 -0.00029 0.00016 -0.00013 1.90375 A22 1.97803 0.00002 0.00012 -0.00015 -0.00003 1.97800 A23 1.87092 -0.00002 0.00014 -0.00008 0.00006 1.87098 A24 1.93733 -0.00008 0.00022 0.00002 0.00025 1.93758 A25 1.89448 0.00000 0.00012 -0.00011 0.00001 1.89449 A26 1.87620 0.00002 -0.00032 0.00016 -0.00016 1.87605 A27 1.89386 -0.00005 0.00001 -0.00001 0.00000 1.89386 A28 1.91990 0.00004 0.00003 -0.00005 -0.00002 1.91988 A29 1.91881 0.00000 0.00013 -0.00004 0.00009 1.91889 A30 1.94718 0.00000 0.00001 0.00002 0.00003 1.94720 A31 1.89229 0.00002 -0.00010 0.00006 -0.00004 1.89225 A32 1.89166 -0.00001 -0.00007 0.00002 -0.00005 1.89160 A33 1.95419 -0.00005 -0.00016 0.00004 -0.00012 1.95407 A34 1.86888 0.00005 0.00001 0.00002 0.00003 1.86890 A35 1.93067 -0.00002 -0.00038 0.00016 -0.00021 1.93046 A36 1.94014 0.00001 -0.00017 0.00006 -0.00012 1.94002 A37 1.87970 0.00001 0.00058 -0.00020 0.00038 1.88008 A38 1.88979 -0.00001 0.00011 -0.00008 0.00004 1.88983 A39 1.84490 0.00001 -0.00007 -0.00001 -0.00008 1.84482 A40 1.89808 0.00000 0.00004 0.00009 0.00013 1.89822 A41 1.92235 -0.00001 -0.00026 -0.00018 -0.00044 1.92190 A42 1.93663 -0.00001 -0.00009 0.00002 -0.00007 1.93656 A43 1.93416 0.00001 0.00015 0.00009 0.00024 1.93441 A44 1.92587 0.00000 0.00021 -0.00001 0.00020 1.92606 A45 1.97416 0.00000 -0.00001 0.00008 0.00007 1.97423 A46 1.86129 0.00000 0.00010 -0.00011 -0.00002 1.86127 A47 1.89505 -0.00001 -0.00002 -0.00003 -0.00005 1.89500 A48 1.92418 -0.00000 0.00012 -0.00007 0.00005 1.92423 A49 1.90909 0.00000 -0.00013 0.00006 -0.00008 1.90901 A50 1.89821 0.00000 -0.00006 0.00007 0.00002 1.89823 A51 1.94362 0.00003 0.00018 -0.00003 0.00014 1.94376 A52 1.94396 -0.00002 -0.00006 -0.00005 -0.00011 1.94385 A53 1.94163 0.00003 -0.00019 0.00017 -0.00002 1.94161 A54 1.88565 -0.00002 -0.00005 0.00004 -0.00001 1.88563 A55 1.86078 0.00000 0.00013 -0.00008 0.00005 1.86083 A56 1.88480 -0.00002 0.00001 -0.00005 -0.00005 1.88475 A57 1.95022 0.00000 -0.00004 -0.00010 -0.00014 1.95008 A58 1.93566 0.00001 -0.00008 0.00007 -0.00002 1.93565 A59 1.94834 0.00002 -0.00013 0.00020 0.00007 1.94841 A60 1.88093 -0.00001 -0.00013 0.00004 -0.00010 1.88083 A61 1.86360 0.00000 0.00026 -0.00018 0.00009 1.86369 A62 1.88150 -0.00002 0.00014 -0.00004 0.00010 1.88160 A63 2.08982 -0.00000 0.00001 -0.00002 -0.00001 2.08981 A64 2.14027 -0.00000 0.00005 0.00000 0.00005 2.14032 A65 2.05309 0.00001 -0.00006 0.00002 -0.00005 2.05305 A66 2.06752 0.00001 -0.00009 0.00005 -0.00005 2.06748 A67 2.02907 -0.00000 -0.00004 -0.00002 -0.00006 2.02901 A68 2.18645 -0.00001 0.00014 -0.00003 0.00011 2.18656 A69 2.14500 -0.00000 0.00006 -0.00001 0.00005 2.14506 A70 2.17515 0.00000 -0.00003 0.00002 -0.00002 2.17513 A71 1.96303 -0.00000 -0.00003 -0.00001 -0.00004 1.96299 A72 2.16545 -0.00000 0.00005 -0.00000 0.00004 2.16550 A73 2.07459 0.00000 -0.00000 -0.00002 -0.00003 2.07457 A74 2.04310 -0.00000 -0.00004 0.00002 -0.00002 2.04308 A75 2.05674 0.00000 0.00004 0.00001 0.00005 2.05679 A76 2.14971 -0.00002 -0.00004 -0.00001 -0.00005 2.14966 A77 2.07671 0.00002 0.00000 0.00000 0.00001 2.07672 A78 2.13202 0.00001 -0.00002 0.00000 -0.00002 2.13200 A79 2.07083 0.00000 0.00003 0.00002 0.00005 2.07088 A80 2.08027 -0.00001 -0.00002 -0.00002 -0.00003 2.08024 A81 2.09696 0.00024 0.00015 -0.00002 0.00013 2.09709 A82 2.08287 -0.00019 -0.00010 0.00002 -0.00008 2.08279 A83 2.10331 -0.00004 -0.00005 0.00000 -0.00005 2.10326 A84 2.10969 0.00023 0.00020 -0.00002 0.00018 2.10987 A85 2.10598 -0.00019 -0.00020 0.00005 -0.00016 2.10583 A86 2.06737 -0.00004 -0.00000 -0.00003 -0.00003 2.06734 A87 2.10956 0.00004 0.00005 -0.00000 0.00005 2.10960 A88 2.09368 -0.00003 -0.00006 -0.00007 -0.00013 2.09356 A89 2.07789 -0.00001 0.00001 0.00007 0.00008 2.07797 A90 2.12795 0.00004 0.00002 0.00004 0.00005 2.12801 A91 2.03783 -0.00002 0.00001 -0.00006 -0.00005 2.03778 A92 2.11736 -0.00002 -0.00003 0.00002 -0.00001 2.11735 D1 -3.09931 -0.00001 0.00036 0.00042 0.00077 -3.09854 D2 -1.23068 0.00000 0.00052 0.00056 0.00108 -1.22960 D3 0.99267 -0.00000 0.00028 0.00058 0.00086 0.99354 D4 -2.03158 0.00002 -0.00134 -0.00141 -0.00276 -2.03433 D5 2.43287 -0.00001 -0.00153 -0.00159 -0.00312 2.42975 D6 0.20155 0.00000 -0.00113 -0.00155 -0.00268 0.19887 D7 2.73932 -0.00008 -0.00268 -0.00215 -0.00482 2.73449 D8 -1.73420 -0.00011 -0.00279 -0.00222 -0.00501 -1.73921 D9 0.48655 -0.00010 -0.00289 -0.00222 -0.00510 0.48144 D10 -3.12731 0.00006 0.00504 0.00353 0.00857 -3.11874 D11 -1.04684 0.00005 0.00491 0.00360 0.00851 -1.03833 D12 1.06565 0.00005 0.00504 0.00353 0.00857 1.07421 D13 1.63461 -0.00003 0.00247 -0.00012 0.00235 1.63696 D14 -0.53327 0.00001 0.00230 -0.00016 0.00215 -0.53112 D15 -2.60048 -0.00001 0.00254 -0.00022 0.00233 -2.59815 D16 -3.02595 0.00001 -0.00262 0.00056 -0.00207 -3.02802 D17 -0.89141 0.00000 -0.00259 0.00054 -0.00204 -0.89346 D18 1.19042 0.00001 -0.00258 0.00051 -0.00207 1.18835 D19 -0.88833 0.00003 0.00197 0.00008 0.00205 -0.88628 D20 -3.01908 0.00001 0.00229 -0.00003 0.00225 -3.01683 D21 1.20839 0.00001 0.00235 -0.00004 0.00231 1.21070 D22 -1.42755 0.00001 -0.00066 0.00003 -0.00062 -1.42818 D23 0.69045 0.00000 -0.00045 -0.00007 -0.00052 0.68993 D24 2.73316 0.00000 -0.00047 -0.00007 -0.00054 2.73262 D25 1.70891 0.00000 -0.00041 0.00003 -0.00039 1.70852 D26 -2.45627 0.00000 -0.00021 -0.00008 -0.00029 -2.45656 D27 -0.41356 0.00000 -0.00023 -0.00007 -0.00030 -0.41386 D28 0.12951 0.00000 0.00031 -0.00001 0.00030 0.12981 D29 -2.99503 0.00000 0.00004 0.00020 0.00025 -2.99479 D30 -3.00704 0.00001 0.00007 -0.00000 0.00007 -3.00697 D31 0.15161 0.00000 -0.00020 0.00021 0.00001 0.15162 D32 2.99418 -0.00001 -0.00019 -0.00012 -0.00031 2.99388 D33 -0.15465 -0.00000 -0.00048 0.00015 -0.00033 -0.15498 D34 -0.15273 -0.00001 0.00006 -0.00013 -0.00006 -0.15280 D35 2.98162 -0.00001 -0.00023 0.00014 -0.00008 2.98153 D36 3.09096 0.00000 0.00003 0.00004 0.00008 3.09104 D37 -0.04782 0.00000 0.00012 0.00007 0.00019 -0.04764 D38 -0.01895 0.00000 0.00003 0.00006 0.00010 -0.01886 D39 3.12545 0.00000 0.00012 0.00009 0.00021 3.12565 D40 -3.12460 0.00001 0.00015 0.00008 0.00023 -3.12437 D41 0.01276 0.00000 0.00018 0.00001 0.00018 0.01294 D42 -0.01495 0.00000 0.00015 0.00006 0.00021 -0.01474 D43 3.12241 0.00000 0.00017 -0.00001 0.00016 3.12257 D44 -3.10566 -0.00001 -0.00027 -0.00005 -0.00032 -3.10598 D45 0.03304 -0.00000 -0.00036 -0.00008 -0.00044 0.03260 D46 -3.10979 0.00000 0.00001 0.00025 0.00026 -3.10953 D47 0.01307 0.00000 0.00030 0.00002 0.00032 0.01339 D48 -0.03655 -0.00000 -0.00001 -0.00006 -0.00007 -0.03662 D49 3.11466 -0.00001 -0.00012 -0.00002 -0.00014 3.11452 D50 0.03713 0.00000 -0.00013 0.00016 0.00002 0.03716 D51 -3.09181 0.00000 0.00016 -0.00013 0.00003 -3.09178 D52 3.12296 0.00001 -0.00037 -0.00016 -0.00053 3.12242 D53 1.00510 -0.00001 -0.00042 -0.00011 -0.00053 1.00457 D54 -1.07671 -0.00000 -0.00027 -0.00018 -0.00045 -1.07716 D55 -0.96857 0.00002 -0.00027 -0.00022 -0.00049 -0.96906 D56 -3.08642 0.00001 -0.00032 -0.00017 -0.00049 -3.08691 D57 1.11495 0.00001 -0.00017 -0.00024 -0.00041 1.11454 D58 1.08983 0.00001 -0.00046 -0.00008 -0.00054 1.08929 D59 -1.02803 -0.00001 -0.00050 -0.00003 -0.00053 -1.02856 D60 -3.10984 -0.00001 -0.00035 -0.00010 -0.00046 -3.11029 D61 -2.87329 -0.00002 -0.00104 -0.00014 -0.00119 -2.87448 D62 -0.78383 0.00002 -0.00126 -0.00005 -0.00131 -0.78515 D63 1.28367 0.00002 -0.00087 -0.00023 -0.00110 1.28257 D64 1.26032 -0.00005 -0.00093 -0.00025 -0.00119 1.25913 D65 -2.93341 -0.00001 -0.00115 -0.00016 -0.00131 -2.93472 D66 -0.86590 -0.00001 -0.00076 -0.00034 -0.00110 -0.86701 D67 -0.80914 -0.00002 -0.00101 -0.00023 -0.00124 -0.81038 D68 1.28031 0.00002 -0.00123 -0.00013 -0.00136 1.27895 D69 -2.93537 0.00002 -0.00084 -0.00032 -0.00116 -2.93652 D70 0.97611 0.00002 0.00063 0.00036 0.00099 0.97710 D71 -1.07868 0.00002 0.00067 0.00025 0.00092 -1.07776 D72 3.05856 0.00002 0.00036 0.00018 0.00054 3.05910 D73 3.07877 -0.00001 0.00067 0.00033 0.00100 3.07977 D74 1.02398 -0.00002 0.00071 0.00021 0.00093 1.02491 D75 -1.12197 -0.00002 0.00040 0.00015 0.00055 -1.12142 D76 -1.12223 0.00000 0.00050 0.00042 0.00093 -1.12130 D77 3.10617 -0.00000 0.00054 0.00031 0.00085 3.10702 D78 0.96022 -0.00000 0.00023 0.00025 0.00048 0.96070 D79 -1.72365 -0.00000 -0.00002 0.00006 0.00004 -1.72360 D80 2.47741 -0.00000 -0.00021 0.00020 -0.00002 2.47739 D81 0.39091 -0.00001 -0.00014 0.00011 -0.00003 0.39089 D82 2.42002 0.00002 0.00028 -0.00004 0.00024 2.42026 D83 0.33788 0.00002 0.00009 0.00009 0.00018 0.33806 D84 -1.74861 0.00001 0.00016 0.00001 0.00017 -1.74844 D85 0.35861 -0.00000 -0.00039 0.00022 -0.00017 0.35843 D86 -1.72353 -0.00000 -0.00059 0.00035 -0.00024 -1.72377 D87 2.47317 -0.00001 -0.00052 0.00027 -0.00025 2.47292 D88 0.99199 0.00006 -0.00087 0.00066 -0.00021 0.99179 D89 -2.13932 0.00004 -0.00093 0.00055 -0.00039 -2.13971 D90 3.09823 0.00004 -0.00086 0.00066 -0.00020 3.09803 D91 -0.03309 0.00002 -0.00092 0.00054 -0.00038 -0.03347 D92 -1.08117 0.00002 -0.00102 0.00067 -0.00035 -1.08151 D93 2.07070 -0.00000 -0.00108 0.00056 -0.00053 2.07018 D94 -1.03917 -0.00005 -0.00584 -0.00007 -0.00591 -1.04508 D95 2.08397 -0.00003 -0.00588 -0.00025 -0.00614 2.07784 D96 -3.13821 -0.00004 -0.00558 -0.00009 -0.00567 3.13931 D97 -0.01506 -0.00002 -0.00563 -0.00028 -0.00590 -0.02097 D98 1.04649 -0.00004 -0.00561 -0.00022 -0.00584 1.04065 D99 -2.11355 -0.00001 -0.00566 -0.00041 -0.00607 -2.11962 D100 -0.05663 0.00000 0.00018 -0.00012 0.00005 -0.05657 D101 3.07551 0.00000 0.00029 -0.00017 0.00012 3.07564 D102 3.10333 -0.00000 -0.00011 0.00010 -0.00000 3.10333 D103 -0.04771 -0.00000 0.00001 0.00006 0.00007 -0.04765 D104 0.01909 -0.00000 -0.00010 -0.00019 -0.00028 0.01881 D105 -3.11356 -0.00001 -0.00020 -0.00014 -0.00035 -3.11391 D106 -3.11818 -0.00000 -0.00012 -0.00011 -0.00023 -3.11842 D107 0.03235 -0.00000 -0.00023 -0.00007 -0.00030 0.03205 D108 0.05563 0.00000 0.00011 -0.00007 0.00004 0.05567 D109 -3.09868 0.00000 -0.00018 0.00022 0.00004 -3.09864 D110 -3.07903 0.00000 0.00039 -0.00033 0.00006 -3.07897 D111 0.04984 0.00000 0.00010 -0.00004 0.00006 0.04990 D112 3.10860 -0.00000 0.00023 -0.00016 0.00007 3.10867 D113 -0.10250 0.00000 0.00013 -0.00007 0.00006 -0.10244 D114 -0.04031 0.00000 -0.00007 0.00011 0.00005 -0.04026 D115 3.03177 0.00000 -0.00017 0.00020 0.00003 3.03181 D116 3.10863 -0.00000 -0.00046 0.00031 -0.00015 3.10847 D117 -0.02335 -0.00000 -0.00020 0.00008 -0.00012 -0.02347 D118 -0.02070 -0.00000 -0.00018 0.00004 -0.00015 -0.02085 D119 3.13051 0.00000 0.00008 -0.00019 -0.00011 3.13040 D120 0.02098 0.00000 -0.00030 -0.00013 -0.00042 0.02056 D121 -3.10256 -0.00002 -0.00025 0.00005 -0.00020 -3.10276 D122 -3.13101 0.00002 -0.00022 -0.00001 -0.00024 -3.13125 D123 0.02863 -0.00000 -0.00018 0.00017 -0.00001 0.02862 D124 3.13222 0.00002 0.00017 -0.00006 0.00011 3.13234 D125 0.05952 0.00002 0.00027 -0.00014 0.00013 0.05965 D126 0.00095 -0.00000 0.00011 -0.00018 -0.00007 0.00087 D127 -3.07176 -0.00000 0.00021 -0.00026 -0.00005 -3.07181 D128 3.14114 -0.00002 0.00027 0.00008 0.00035 3.14149 D129 -0.01050 -0.00003 -0.00001 0.00032 0.00031 -0.01019 D130 -0.01846 0.00000 0.00022 -0.00010 0.00012 -0.01834 D131 3.11308 0.00000 -0.00005 0.00014 0.00009 3.11317 Item Value Threshold Converged? Maximum Force 0.000238 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.040351 0.010000 NO RMS Displacement 0.005068 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600797 -0.437197 -0.309554 2 8 0 5.032564 -0.609619 -0.600714 3 8 0 7.197354 -0.715566 -1.782291 4 8 0 6.704468 1.162434 -0.127800 5 8 0 1.639802 0.745681 1.516961 6 8 0 2.673467 -1.978595 -0.675814 7 8 0 0.092481 -2.296970 0.085193 8 8 0 7.208862 -1.246911 0.768925 9 8 0 0.293415 4.019727 0.360473 10 8 0 -4.094428 4.188496 -0.871941 11 7 0 -2.078458 0.087317 0.599627 12 7 0 -1.907874 4.067528 -0.214143 13 7 0 -0.847402 2.043530 0.494253 14 7 0 -4.314069 1.408888 -0.446242 15 6 0 1.598421 -0.546662 0.940016 16 6 0 2.709725 -0.660619 -0.119241 17 6 0 0.216609 -0.905589 0.336725 18 6 0 4.081634 -0.385475 0.477770 19 6 0 -0.924528 -0.515522 1.291974 20 6 0 -4.478337 -4.234769 0.187443 21 6 0 -6.874758 -2.759507 -0.727898 22 6 0 -0.746929 3.399881 0.228681 23 6 0 -1.991757 1.426862 0.292340 24 6 0 -3.156201 3.525339 -0.474375 25 6 0 -3.204902 2.050735 -0.216605 26 6 0 -3.207166 -0.648538 0.259814 27 6 0 -4.335748 0.058388 -0.237646 28 6 0 -4.445290 -2.732447 0.060020 29 6 0 -5.599003 -2.026038 -0.393877 30 6 0 -3.277243 -2.047164 0.377426 31 6 0 -5.515226 -0.654610 -0.542106 32 1 0 7.485678 1.397654 0.399734 33 1 0 7.751027 -1.513333 -1.755814 34 1 0 1.019108 1.341826 1.043802 35 1 0 3.443958 -2.061242 -1.262078 36 1 0 0.884290 -2.554523 -0.425525 37 1 0 -1.801754 5.061870 -0.385072 38 1 0 1.805613 -1.267805 1.743007 39 1 0 2.517642 0.085387 -0.906927 40 1 0 0.098296 -0.330755 -0.596005 41 1 0 4.301589 -1.083667 1.291913 42 1 0 4.151429 0.644501 0.831711 43 1 0 -0.575550 0.220387 2.015738 44 1 0 -1.264984 -1.399768 1.828113 45 1 0 -4.744946 -4.710916 -0.764291 46 1 0 -3.509166 -4.629181 0.503428 47 1 0 -5.230070 -4.555380 0.920295 48 1 0 -6.723545 -3.493319 -1.529809 49 1 0 -7.651115 -2.062669 -1.055417 50 1 0 -7.262631 -3.311438 0.137629 51 1 0 -2.395613 -2.611305 0.656868 52 1 0 -6.356287 -0.074227 -0.909173 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2162099 0.0594234 0.0485997 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3320.9541332111 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94027323 A.U. after 9 cycles Convg = 0.8521D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000191418 RMS 0.000029237 Step number 36 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.90D+00 RLast= 2.45D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00106 0.00167 0.00225 0.00246 0.00296 Eigenvalues --- 0.00429 0.00486 0.00693 0.01143 0.01344 Eigenvalues --- 0.01418 0.01479 0.01594 0.01632 0.01822 Eigenvalues --- 0.01906 0.01927 0.01937 0.01946 0.01995 Eigenvalues --- 0.02098 0.02130 0.02367 0.02510 0.02585 Eigenvalues --- 0.02646 0.02769 0.02811 0.02878 0.03360 Eigenvalues --- 0.03727 0.04434 0.04475 0.04591 0.04859 Eigenvalues --- 0.05103 0.05136 0.05364 0.05428 0.05634 Eigenvalues --- 0.05694 0.06043 0.07028 0.07110 0.07174 Eigenvalues --- 0.07250 0.07258 0.07322 0.07382 0.07881 Eigenvalues --- 0.09812 0.11571 0.13376 0.13648 0.14036 Eigenvalues --- 0.14323 0.15540 0.15772 0.15893 0.15955 Eigenvalues --- 0.15972 0.15983 0.15999 0.16002 0.16015 Eigenvalues --- 0.16034 0.16152 0.16238 0.16296 0.16835 Eigenvalues --- 0.17548 0.18064 0.18450 0.18649 0.20322 Eigenvalues --- 0.20998 0.21827 0.22121 0.22348 0.23034 Eigenvalues --- 0.23463 0.23759 0.24046 0.24303 0.24693 Eigenvalues --- 0.24766 0.25005 0.25009 0.25039 0.25045 Eigenvalues --- 0.25172 0.25364 0.26144 0.26865 0.27757 Eigenvalues --- 0.28398 0.29074 0.29411 0.33506 0.33920 Eigenvalues --- 0.34194 0.34248 0.34264 0.34332 0.34381 Eigenvalues --- 0.34496 0.34553 0.34584 0.34673 0.34768 Eigenvalues --- 0.35007 0.35284 0.35374 0.37298 0.39166 Eigenvalues --- 0.39889 0.40494 0.41313 0.41475 0.41904 Eigenvalues --- 0.42558 0.43240 0.43486 0.43719 0.44159 Eigenvalues --- 0.44883 0.46414 0.47710 0.49609 0.50750 Eigenvalues --- 0.51370 0.52038 0.52971 0.53971 0.57108 Eigenvalues --- 0.58565 0.61136 0.61818 0.63701 0.65004 Eigenvalues --- 0.66348 0.67360 0.73263 0.77188 0.82222 Eigenvalues --- 0.94614 0.95828 0.96519 0.99758 1.02757 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 3.67837 -3.04037 -0.28796 0.42566 0.52740 DIIS coeff's: -0.48802 0.07930 0.27246 -0.00216 -0.14702 DIIS coeff's: -0.06998 0.06588 -0.02740 0.04472 -0.02099 DIIS coeff's: 0.01290 -0.01143 -0.01583 0.02913 -0.01348 DIIS coeff's: -0.00745 0.01331 -0.01072 -0.00642 -0.00403 DIIS coeff's: 0.00466 -0.00297 0.00243 Cosine: 0.828 > 0.500 Length: 1.155 GDIIS step was calculated using 28 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.00880524 RMS(Int)= 0.00005469 Iteration 2 RMS(Cart)= 0.00009123 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03173 0.00007 -0.00054 0.00010 -0.00043 3.03130 R2 3.04845 0.00001 -0.00016 -0.00002 -0.00018 3.04827 R3 3.04862 0.00005 0.00039 0.00002 0.00041 3.04902 R4 2.79558 -0.00002 0.00021 -0.00003 0.00018 2.79575 R5 2.74995 -0.00004 0.00044 -0.00008 0.00036 2.75030 R6 1.83575 -0.00000 -0.00000 -0.00001 -0.00001 1.83574 R7 1.83596 -0.00000 0.00004 -0.00004 0.00001 1.83597 R8 2.67563 -0.00003 0.00002 -0.00004 -0.00002 2.67562 R9 1.85591 -0.00001 -0.00007 0.00010 0.00002 1.85593 R10 2.70445 -0.00004 -0.00037 0.00009 -0.00028 2.70417 R11 1.83624 0.00000 -0.00006 0.00004 -0.00002 1.83621 R12 2.68222 0.00000 0.00046 -0.00011 0.00035 2.68258 R13 1.84587 0.00003 0.00016 -0.00010 0.00007 1.84594 R14 2.30197 0.00005 -0.00001 0.00002 0.00001 2.30198 R15 2.29748 0.00000 -0.00002 0.00001 -0.00001 2.29747 R16 2.78650 -0.00001 0.00000 0.00002 0.00003 2.78653 R17 2.60229 -0.00008 0.00015 -0.00012 0.00003 2.60231 R18 2.62593 0.00007 0.00001 0.00005 0.00006 2.62598 R19 2.66555 -0.00004 0.00019 -0.00011 0.00009 2.66563 R20 2.61849 0.00003 -0.00002 0.00001 -0.00001 2.61848 R21 1.91711 -0.00001 0.00009 -0.00005 0.00004 1.91715 R22 2.61869 -0.00008 0.00003 -0.00009 -0.00005 2.61864 R23 2.48597 0.00001 -0.00001 0.00003 0.00001 2.48599 R24 2.46024 -0.00000 0.00009 -0.00006 0.00003 2.46027 R25 2.58266 -0.00000 -0.00006 -0.00001 -0.00007 2.58259 R26 2.90920 -0.00003 -0.00024 0.00019 -0.00006 2.90914 R27 2.92889 0.00001 -0.00026 0.00017 -0.00009 2.92879 R28 2.07678 -0.00000 0.00005 -0.00006 -0.00001 2.07677 R29 2.87478 0.00001 0.00017 -0.00014 0.00003 2.87481 R30 2.08202 0.00002 0.00005 0.00000 0.00005 2.08208 R31 2.90726 -0.00002 -0.00002 0.00000 -0.00002 2.90724 R32 2.08249 0.00001 -0.00007 0.00003 -0.00004 2.08245 R33 2.06895 0.00000 0.00002 -0.00001 0.00001 2.06896 R34 2.06231 -0.00000 -0.00005 -0.00000 -0.00005 2.06226 R35 2.05901 0.00001 0.00001 -0.00001 0.00000 2.05901 R36 2.05733 -0.00001 -0.00001 0.00001 -0.00001 2.05732 R37 2.84985 0.00002 0.00012 -0.00010 0.00001 2.84987 R38 2.07319 -0.00003 0.00003 -0.00001 0.00003 2.07322 R39 2.06551 0.00002 -0.00003 0.00005 0.00002 2.06553 R40 2.07437 -0.00002 -0.00008 0.00002 -0.00005 2.07432 R41 2.85161 0.00004 0.00009 -0.00003 0.00005 2.85166 R42 2.07389 -0.00004 -0.00001 -0.00001 -0.00002 2.07387 R43 2.06628 0.00002 0.00001 -0.00003 -0.00001 2.06627 R44 2.07372 -0.00001 -0.00007 0.00002 -0.00005 2.07367 R45 2.75146 0.00003 -0.00004 0.00003 -0.00001 2.75145 R46 2.83035 -0.00005 0.00025 -0.00015 0.00009 2.83044 R47 2.68641 -0.00000 -0.00015 0.00007 -0.00008 2.68633 R48 2.65565 -0.00004 0.00009 -0.00004 0.00004 2.65570 R49 2.66728 -0.00003 0.00021 -0.00014 0.00007 2.66735 R50 2.69648 0.00007 0.00030 -0.00014 0.00016 2.69664 R51 2.62848 0.00003 -0.00006 0.00002 -0.00004 2.62844 R52 2.61152 0.00002 -0.00013 0.00004 -0.00009 2.61143 R53 2.04721 0.00000 0.00011 -0.00007 0.00005 2.04725 R54 2.05187 0.00000 0.00007 -0.00003 0.00004 2.05191 A1 1.74899 -0.00003 -0.00061 -0.00001 -0.00062 1.74837 A2 1.76178 0.00003 0.00074 -0.00001 0.00073 1.76252 A3 2.06606 -0.00001 0.00025 0.00014 0.00039 2.06645 A4 1.82368 0.00000 0.00038 0.00008 0.00046 1.82414 A5 2.00325 0.00002 0.00010 0.00009 0.00019 2.00344 A6 2.01991 -0.00002 -0.00077 -0.00026 -0.00103 2.01888 A7 2.08026 -0.00001 -0.00045 0.00017 -0.00028 2.07999 A8 1.90456 0.00000 -0.00019 0.00007 -0.00011 1.90444 A9 1.93148 0.00000 -0.00062 -0.00017 -0.00079 1.93068 A10 1.91692 -0.00001 -0.00013 0.00012 -0.00001 1.91691 A11 1.86804 0.00001 0.00016 -0.00002 0.00014 1.86817 A12 1.85484 -0.00001 -0.00046 0.00020 -0.00025 1.85458 A13 2.04114 -0.00003 0.00004 -0.00000 0.00005 2.04118 A14 2.13409 0.00003 -0.00000 0.00002 0.00002 2.13411 A15 2.10795 0.00000 -0.00004 -0.00002 -0.00007 2.10788 A16 2.23348 -0.00000 0.00012 -0.00007 0.00005 2.23352 A17 2.01609 0.00001 -0.00012 0.00007 -0.00005 2.01604 A18 2.03321 -0.00001 -0.00000 0.00000 -0.00000 2.03321 A19 2.08573 0.00001 -0.00009 0.00008 -0.00001 2.08572 A20 2.06435 -0.00000 -0.00005 0.00000 -0.00005 2.06431 A21 1.90375 0.00005 0.00020 0.00011 0.00032 1.90407 A22 1.97800 -0.00000 0.00019 0.00006 0.00025 1.97825 A23 1.87098 -0.00002 -0.00021 0.00005 -0.00016 1.87081 A24 1.93758 -0.00006 -0.00012 -0.00016 -0.00028 1.93730 A25 1.89449 -0.00001 0.00012 -0.00023 -0.00011 1.89439 A26 1.87605 0.00003 -0.00019 0.00015 -0.00004 1.87601 A27 1.89386 -0.00003 -0.00022 0.00013 -0.00009 1.89376 A28 1.91988 0.00003 0.00012 0.00013 0.00025 1.92012 A29 1.91889 0.00000 0.00015 -0.00009 0.00006 1.91895 A30 1.94720 -0.00000 -0.00002 0.00011 0.00008 1.94729 A31 1.89225 0.00002 0.00004 -0.00005 -0.00001 1.89224 A32 1.89160 -0.00001 -0.00006 -0.00023 -0.00029 1.89132 A33 1.95407 0.00001 -0.00034 0.00008 -0.00026 1.95381 A34 1.86890 0.00002 -0.00008 0.00011 0.00003 1.86893 A35 1.93046 -0.00001 -0.00045 0.00010 -0.00035 1.93011 A36 1.94002 -0.00000 0.00021 0.00015 0.00036 1.94039 A37 1.88008 -0.00001 0.00052 -0.00027 0.00024 1.88032 A38 1.88983 -0.00000 0.00014 -0.00016 -0.00002 1.88981 A39 1.84482 0.00000 -0.00005 -0.00005 -0.00010 1.84472 A40 1.89822 0.00000 0.00020 0.00026 0.00045 1.89867 A41 1.92190 -0.00000 -0.00083 0.00004 -0.00079 1.92111 A42 1.93656 -0.00000 -0.00002 -0.00010 -0.00012 1.93644 A43 1.93441 -0.00000 0.00028 -0.00001 0.00027 1.93467 A44 1.92606 -0.00000 0.00039 -0.00012 0.00026 1.92633 A45 1.97423 -0.00002 -0.00005 0.00001 -0.00004 1.97419 A46 1.86127 0.00000 -0.00008 0.00011 0.00003 1.86130 A47 1.89500 0.00001 -0.00001 -0.00002 -0.00004 1.89497 A48 1.92423 -0.00001 0.00017 -0.00019 -0.00002 1.92421 A49 1.90901 0.00002 -0.00019 0.00018 -0.00001 1.90900 A50 1.89823 -0.00000 0.00018 -0.00009 0.00009 1.89831 A51 1.94376 0.00000 0.00024 -0.00018 0.00006 1.94383 A52 1.94385 -0.00001 -0.00034 0.00025 -0.00009 1.94377 A53 1.94161 0.00003 0.00029 -0.00021 0.00008 1.94169 A54 1.88563 -0.00001 -0.00007 -0.00001 -0.00008 1.88555 A55 1.86083 0.00000 0.00010 -0.00005 0.00005 1.86088 A56 1.88475 -0.00002 -0.00022 0.00020 -0.00002 1.88474 A57 1.95008 0.00000 -0.00038 0.00023 -0.00015 1.94994 A58 1.93565 0.00000 0.00027 -0.00028 -0.00001 1.93563 A59 1.94841 0.00003 -0.00005 0.00017 0.00011 1.94852 A60 1.88083 -0.00001 0.00005 -0.00008 -0.00003 1.88080 A61 1.86369 -0.00001 -0.00015 0.00017 0.00002 1.86371 A62 1.88160 -0.00002 0.00028 -0.00021 0.00007 1.88166 A63 2.08981 -0.00001 -0.00004 0.00001 -0.00004 2.08978 A64 2.14032 -0.00001 0.00008 -0.00003 0.00004 2.14037 A65 2.05305 0.00001 -0.00003 0.00003 -0.00001 2.05304 A66 2.06748 -0.00000 -0.00012 0.00008 -0.00004 2.06743 A67 2.02901 0.00002 -0.00008 0.00007 -0.00001 2.02900 A68 2.18656 -0.00001 0.00020 -0.00015 0.00005 2.18661 A69 2.14506 -0.00001 0.00007 -0.00004 0.00003 2.14509 A70 2.17513 0.00001 0.00002 -0.00001 0.00001 2.17515 A71 1.96299 0.00000 -0.00010 0.00005 -0.00004 1.96294 A72 2.16550 -0.00001 0.00004 -0.00004 -0.00000 2.16550 A73 2.07457 0.00002 0.00002 -0.00002 0.00001 2.07458 A74 2.04308 -0.00001 -0.00006 0.00005 -0.00001 2.04308 A75 2.05679 -0.00002 0.00001 -0.00005 -0.00004 2.05675 A76 2.14966 0.00001 -0.00009 0.00003 -0.00005 2.14960 A77 2.07672 0.00001 0.00008 0.00001 0.00009 2.07681 A78 2.13200 0.00001 0.00005 0.00002 0.00007 2.13207 A79 2.07088 -0.00001 0.00008 -0.00006 0.00002 2.07090 A80 2.08024 -0.00001 -0.00013 0.00004 -0.00009 2.08014 A81 2.09709 0.00019 0.00029 -0.00006 0.00023 2.09732 A82 2.08279 -0.00016 -0.00019 0.00004 -0.00015 2.08264 A83 2.10326 -0.00003 -0.00010 0.00002 -0.00008 2.10318 A84 2.10987 0.00017 -0.00001 0.00009 0.00007 2.10994 A85 2.10583 -0.00015 0.00005 -0.00016 -0.00010 2.10572 A86 2.06734 -0.00002 -0.00004 0.00007 0.00003 2.06737 A87 2.10960 0.00002 0.00007 -0.00006 0.00000 2.10961 A88 2.09356 -0.00001 -0.00021 0.00007 -0.00014 2.09341 A89 2.07797 -0.00001 0.00016 -0.00003 0.00013 2.07810 A90 2.12801 0.00003 0.00013 -0.00007 0.00006 2.12806 A91 2.03778 -0.00001 -0.00009 0.00004 -0.00004 2.03774 A92 2.11735 -0.00001 -0.00004 0.00003 -0.00001 2.11734 D1 -3.09854 -0.00000 0.00060 0.00064 0.00124 -3.09730 D2 -1.22960 0.00000 0.00103 0.00071 0.00174 -1.22785 D3 0.99354 -0.00000 0.00080 0.00045 0.00125 0.99479 D4 -2.03433 0.00001 -0.00464 -0.00167 -0.00632 -2.04065 D5 2.42975 -0.00001 -0.00534 -0.00168 -0.00702 2.42273 D6 0.19887 -0.00000 -0.00471 -0.00146 -0.00617 0.19270 D7 2.73449 -0.00008 -0.01043 -0.00264 -0.01307 2.72143 D8 -1.73921 -0.00010 -0.01074 -0.00263 -0.01337 -1.75258 D9 0.48144 -0.00008 -0.01083 -0.00264 -0.01347 0.46797 D10 -3.11874 0.00003 0.01545 0.00302 0.01847 -3.10027 D11 -1.03833 0.00004 0.01550 0.00300 0.01850 -1.01982 D12 1.07421 0.00004 0.01559 0.00304 0.01863 1.09284 D13 1.63696 -0.00003 -0.00114 -0.00046 -0.00159 1.63537 D14 -0.53112 0.00001 -0.00126 -0.00038 -0.00165 -0.53277 D15 -2.59815 -0.00002 -0.00099 -0.00064 -0.00164 -2.59979 D16 -3.02802 0.00002 -0.00144 0.00082 -0.00062 -3.02864 D17 -0.89346 0.00002 -0.00155 0.00112 -0.00043 -0.89388 D18 1.18835 0.00002 -0.00145 0.00086 -0.00059 1.18776 D19 -0.88628 0.00001 0.00020 0.00027 0.00046 -0.88582 D20 -3.01683 -0.00000 0.00019 -0.00004 0.00015 -3.01667 D21 1.21070 -0.00001 0.00031 0.00004 0.00035 1.21106 D22 -1.42818 0.00002 -0.00010 0.00018 0.00008 -1.42810 D23 0.68993 0.00000 0.00002 0.00002 0.00005 0.68997 D24 2.73262 0.00001 0.00018 -0.00004 0.00015 2.73277 D25 1.70852 0.00002 -0.00019 0.00004 -0.00015 1.70837 D26 -2.45656 -0.00000 -0.00007 -0.00012 -0.00018 -2.45674 D27 -0.41386 0.00000 0.00009 -0.00018 -0.00008 -0.41395 D28 0.12981 0.00000 0.00035 -0.00014 0.00022 0.13003 D29 -2.99479 0.00000 0.00030 0.00004 0.00034 -2.99445 D30 -3.00697 0.00001 0.00045 -0.00000 0.00045 -3.00652 D31 0.15162 0.00001 0.00039 0.00017 0.00056 0.15219 D32 2.99388 -0.00000 -0.00060 0.00009 -0.00051 2.99337 D33 -0.15498 -0.00000 -0.00066 0.00019 -0.00046 -0.15545 D34 -0.15280 -0.00001 -0.00069 -0.00005 -0.00074 -0.15354 D35 2.98153 -0.00001 -0.00075 0.00005 -0.00070 2.98083 D36 3.09104 0.00000 0.00033 -0.00004 0.00029 3.09133 D37 -0.04764 -0.00000 0.00049 -0.00023 0.00026 -0.04737 D38 -0.01886 0.00001 0.00040 0.00004 0.00044 -0.01842 D39 3.12565 -0.00000 0.00056 -0.00015 0.00041 3.12607 D40 -3.12437 0.00000 0.00067 -0.00021 0.00046 -3.12391 D41 0.01294 0.00000 0.00035 0.00012 0.00047 0.01342 D42 -0.01474 0.00000 0.00060 -0.00029 0.00031 -0.01444 D43 3.12257 -0.00000 0.00029 0.00004 0.00032 3.12289 D44 -3.10598 -0.00001 -0.00076 -0.00002 -0.00078 -3.10677 D45 0.03260 0.00000 -0.00093 0.00017 -0.00076 0.03184 D46 -3.10953 -0.00000 0.00046 0.00016 0.00061 -3.10891 D47 0.01339 0.00000 0.00051 -0.00003 0.00048 0.01387 D48 -0.03662 -0.00000 -0.00042 0.00005 -0.00037 -0.03698 D49 3.11452 -0.00001 -0.00067 0.00014 -0.00053 3.11399 D50 0.03716 0.00000 0.00009 0.00008 0.00017 0.03733 D51 -3.09178 0.00001 0.00035 0.00017 0.00052 -3.09127 D52 3.12242 0.00001 -0.00005 -0.00063 -0.00068 3.12175 D53 1.00457 -0.00000 -0.00003 -0.00094 -0.00097 1.00360 D54 -1.07716 0.00000 0.00003 -0.00069 -0.00066 -1.07782 D55 -0.96906 0.00000 0.00026 -0.00058 -0.00032 -0.96938 D56 -3.08691 -0.00001 0.00028 -0.00090 -0.00062 -3.08753 D57 1.11454 -0.00000 0.00034 -0.00065 -0.00031 1.11423 D58 1.08929 0.00000 0.00003 -0.00062 -0.00060 1.08870 D59 -1.02856 -0.00001 0.00005 -0.00094 -0.00089 -1.02945 D60 -3.11029 -0.00000 0.00011 -0.00069 -0.00058 -3.11088 D61 -2.87448 -0.00000 0.00109 -0.00026 0.00082 -2.87366 D62 -0.78515 0.00002 0.00090 0.00003 0.00093 -0.78422 D63 1.28257 0.00001 0.00151 -0.00025 0.00126 1.28382 D64 1.25913 -0.00003 0.00076 -0.00034 0.00043 1.25957 D65 -2.93472 -0.00000 0.00058 -0.00005 0.00054 -2.93418 D66 -0.86701 -0.00001 0.00119 -0.00033 0.00087 -0.86614 D67 -0.81038 -0.00001 0.00081 -0.00007 0.00074 -0.80964 D68 1.27895 0.00002 0.00062 0.00023 0.00085 1.27980 D69 -2.93652 0.00001 0.00123 -0.00006 0.00118 -2.93535 D70 0.97710 0.00001 0.00144 0.00010 0.00154 0.97864 D71 -1.07776 0.00001 0.00124 -0.00013 0.00112 -1.07665 D72 3.05910 0.00001 0.00056 0.00011 0.00068 3.05977 D73 3.07977 -0.00001 0.00122 0.00042 0.00164 3.08141 D74 1.02491 -0.00002 0.00103 0.00019 0.00122 1.02612 D75 -1.12142 -0.00001 0.00035 0.00043 0.00078 -1.12064 D76 -1.12130 0.00000 0.00122 0.00028 0.00150 -1.11980 D77 3.10702 -0.00000 0.00102 0.00005 0.00107 3.10810 D78 0.96070 0.00000 0.00034 0.00029 0.00063 0.96133 D79 -1.72360 -0.00000 -0.00123 -0.00004 -0.00127 -1.72487 D80 2.47739 0.00001 -0.00121 -0.00005 -0.00126 2.47612 D81 0.39089 0.00000 -0.00142 0.00007 -0.00135 0.38953 D82 2.42026 -0.00002 -0.00089 -0.00029 -0.00118 2.41908 D83 0.33806 -0.00001 -0.00087 -0.00031 -0.00118 0.33689 D84 -1.74844 -0.00001 -0.00107 -0.00019 -0.00127 -1.74970 D85 0.35843 -0.00001 -0.00173 0.00005 -0.00168 0.35676 D86 -1.72377 0.00001 -0.00171 0.00004 -0.00167 -1.72544 D87 2.47292 0.00000 -0.00192 0.00015 -0.00176 2.47116 D88 0.99179 0.00004 0.00242 0.00022 0.00264 0.99442 D89 -2.13971 0.00003 0.00185 0.00120 0.00305 -2.13666 D90 3.09803 0.00003 0.00225 0.00026 0.00251 3.10054 D91 -0.03347 0.00002 0.00168 0.00124 0.00293 -0.03055 D92 -1.08151 0.00002 0.00195 0.00054 0.00249 -1.07903 D93 2.07018 0.00001 0.00137 0.00152 0.00290 2.07307 D94 -1.04508 -0.00004 -0.00238 -0.00024 -0.00262 -1.04769 D95 2.07784 -0.00002 -0.00257 -0.00028 -0.00285 2.07499 D96 3.13931 -0.00003 -0.00237 -0.00010 -0.00247 3.13684 D97 -0.02097 -0.00001 -0.00256 -0.00014 -0.00270 -0.02366 D98 1.04065 -0.00002 -0.00287 0.00025 -0.00262 1.03803 D99 -2.11962 -0.00000 -0.00306 0.00021 -0.00285 -2.12247 D100 -0.05657 -0.00000 0.00019 -0.00018 0.00001 -0.05657 D101 3.07564 -0.00000 0.00043 -0.00026 0.00017 3.07580 D102 3.10333 -0.00000 0.00013 0.00000 0.00013 3.10346 D103 -0.04765 -0.00000 0.00038 -0.00008 0.00030 -0.04735 D104 0.01881 -0.00000 -0.00084 0.00029 -0.00055 0.01826 D105 -3.11391 -0.00000 -0.00108 0.00037 -0.00070 -3.11461 D106 -3.11842 0.00000 -0.00052 -0.00004 -0.00057 -3.11898 D107 0.03205 0.00000 -0.00076 0.00004 -0.00072 0.03133 D108 0.05567 0.00000 0.00046 -0.00008 0.00037 0.05605 D109 -3.09864 -0.00000 0.00021 -0.00017 0.00003 -3.09861 D110 -3.07897 0.00000 0.00051 -0.00018 0.00034 -3.07863 D111 0.04990 -0.00000 0.00026 -0.00027 -0.00001 0.04990 D112 3.10867 0.00000 0.00004 -0.00011 -0.00007 3.10861 D113 -0.10244 -0.00000 0.00016 -0.00038 -0.00021 -0.10266 D114 -0.04026 0.00000 -0.00002 -0.00001 -0.00003 -0.04029 D115 3.03181 -0.00000 0.00010 -0.00028 -0.00017 3.03163 D116 3.10847 -0.00000 -0.00069 0.00031 -0.00038 3.10809 D117 -0.02347 -0.00000 -0.00042 0.00012 -0.00031 -0.02378 D118 -0.02085 0.00000 -0.00045 0.00040 -0.00005 -0.02090 D119 3.13040 0.00000 -0.00018 0.00020 0.00002 3.13042 D120 0.02056 0.00001 -0.00088 0.00090 0.00003 0.02058 D121 -3.10276 -0.00001 -0.00070 0.00095 0.00025 -3.10251 D122 -3.13125 0.00002 -0.00030 -0.00010 -0.00039 -3.13164 D123 0.02862 -0.00000 -0.00012 -0.00005 -0.00017 0.02845 D124 3.13234 0.00001 0.00051 -0.00082 -0.00030 3.13204 D125 0.05965 0.00001 0.00041 -0.00055 -0.00014 0.05951 D126 0.00087 -0.00000 -0.00006 0.00017 0.00011 0.00098 D127 -3.07181 0.00000 -0.00017 0.00044 0.00027 -3.07154 D128 3.14149 -0.00002 0.00055 -0.00020 0.00036 -3.14134 D129 -0.01019 -0.00002 0.00027 0.00001 0.00028 -0.00991 D130 -0.01834 -0.00000 0.00038 -0.00024 0.00014 -0.01820 D131 3.11317 -0.00000 0.00009 -0.00003 0.00006 3.11323 Item Value Threshold Converged? Maximum Force 0.000191 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.077858 0.010000 NO RMS Displacement 0.008818 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600836 -0.441271 -0.310186 2 8 0 5.031593 -0.593769 -0.605716 3 8 0 7.195777 -0.706187 -1.785951 4 8 0 6.721559 1.154667 -0.105980 5 8 0 1.638241 0.753052 1.515802 6 8 0 2.675830 -1.970866 -0.675482 7 8 0 0.096676 -2.294472 0.088167 8 8 0 7.199555 -1.271266 0.758184 9 8 0 0.287146 4.023324 0.359461 10 8 0 -4.100628 4.184800 -0.874262 11 7 0 -2.078758 0.087413 0.599995 12 7 0 -1.914091 4.067447 -0.215718 13 7 0 -0.850464 2.045270 0.493181 14 7 0 -4.316560 1.405232 -0.445911 15 6 0 1.599143 -0.539672 0.939573 16 6 0 2.709596 -0.652238 -0.120680 17 6 0 0.217735 -0.902266 0.337679 18 6 0 4.081480 -0.372683 0.474373 19 6 0 -0.923966 -0.513372 1.292719 20 6 0 -4.471172 -4.238710 0.188157 21 6 0 -6.870535 -2.767203 -0.727141 22 6 0 -0.752130 3.401723 0.227480 23 6 0 -1.994017 1.426906 0.291873 24 6 0 -3.161566 3.523299 -0.475926 25 6 0 -3.208199 2.048773 -0.217037 26 6 0 -3.206342 -0.650302 0.260363 27 6 0 -4.336097 0.054803 -0.236896 28 6 0 -4.441008 -2.736303 0.060948 29 6 0 -5.595967 -2.031720 -0.392889 30 6 0 -3.274061 -2.049060 0.378064 31 6 0 -5.514466 -0.660203 -0.541108 32 1 0 7.498136 1.372525 0.435666 33 1 0 7.745797 -1.506712 -1.768246 34 1 0 1.016906 1.347987 1.041938 35 1 0 3.445522 -2.052389 -1.262929 36 1 0 0.889088 -2.550766 -0.422318 37 1 0 -1.809405 5.061886 -0.387089 38 1 0 1.808667 -1.259802 1.742857 39 1 0 2.514895 0.092379 -0.909077 40 1 0 0.097570 -0.329380 -0.595987 41 1 0 4.304567 -1.069983 1.288433 42 1 0 4.149018 0.657676 0.827548 43 1 0 -0.576046 0.223431 2.016085 44 1 0 -1.263175 -1.397854 1.829252 45 1 0 -4.734223 -4.715411 -0.764305 46 1 0 -3.501922 -4.630997 0.506574 47 1 0 -5.224019 -4.561062 0.919058 48 1 0 -6.718534 -3.498679 -1.531021 49 1 0 -7.648766 -2.071292 -1.052156 50 1 0 -7.256214 -3.322115 0.137423 51 1 0 -2.391295 -2.611608 0.657228 52 1 0 -6.356551 -0.081199 -0.908069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161283 0.0594199 0.0485932 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3320.9515629879 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94027777 A.U. after 10 cycles Convg = 0.3722D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000207961 RMS 0.000028395 Step number 37 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 4.30D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00105 0.00166 0.00214 0.00243 0.00293 Eigenvalues --- 0.00318 0.00487 0.00647 0.01139 0.01280 Eigenvalues --- 0.01390 0.01451 0.01578 0.01632 0.01825 Eigenvalues --- 0.01897 0.01924 0.01938 0.01947 0.01992 Eigenvalues --- 0.02098 0.02128 0.02363 0.02512 0.02593 Eigenvalues --- 0.02652 0.02769 0.02811 0.02886 0.03361 Eigenvalues --- 0.03638 0.04431 0.04473 0.04594 0.04864 Eigenvalues --- 0.05091 0.05127 0.05365 0.05439 0.05638 Eigenvalues --- 0.05698 0.06041 0.07037 0.07110 0.07174 Eigenvalues --- 0.07252 0.07260 0.07321 0.07383 0.07840 Eigenvalues --- 0.09812 0.11572 0.13353 0.13660 0.14039 Eigenvalues --- 0.14327 0.15537 0.15763 0.15874 0.15954 Eigenvalues --- 0.15973 0.15988 0.15999 0.16003 0.16014 Eigenvalues --- 0.16036 0.16137 0.16231 0.16363 0.16760 Eigenvalues --- 0.17511 0.18079 0.18438 0.18631 0.20332 Eigenvalues --- 0.20975 0.21807 0.22116 0.22326 0.23035 Eigenvalues --- 0.23486 0.23773 0.24039 0.24315 0.24699 Eigenvalues --- 0.24748 0.25004 0.25009 0.25036 0.25043 Eigenvalues --- 0.25175 0.25410 0.26187 0.26880 0.27772 Eigenvalues --- 0.28389 0.28927 0.29389 0.33503 0.33920 Eigenvalues --- 0.34194 0.34233 0.34265 0.34334 0.34380 Eigenvalues --- 0.34490 0.34558 0.34580 0.34679 0.34769 Eigenvalues --- 0.35004 0.35285 0.35369 0.37304 0.39078 Eigenvalues --- 0.39899 0.40491 0.41402 0.41493 0.41893 Eigenvalues --- 0.42755 0.43242 0.43520 0.43718 0.44160 Eigenvalues --- 0.44889 0.46708 0.49431 0.49602 0.50767 Eigenvalues --- 0.51413 0.52027 0.52913 0.54065 0.57057 Eigenvalues --- 0.58608 0.61057 0.61738 0.63719 0.64968 Eigenvalues --- 0.66272 0.67386 0.73911 0.77189 0.82518 Eigenvalues --- 0.94597 0.96209 0.98057 0.99754 1.03094 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.80976 -1.05968 -0.73297 0.57742 0.52761 DIIS coeff's: 0.00109 -0.38572 0.38770 0.07875 -0.17197 DIIS coeff's: -0.00214 -0.06226 0.05984 0.00271 -0.01943 DIIS coeff's: -0.01615 0.02581 -0.00034 -0.01385 -0.00058 DIIS coeff's: 0.00671 -0.00692 -0.00154 0.00810 -0.01199 DIIS coeff's: 0.00381 -0.00577 0.00242 -0.00045 Cosine: 0.554 > 0.500 Length: 1.388 GDIIS step was calculated using 29 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00462888 RMS(Int)= 0.00001407 Iteration 2 RMS(Cart)= 0.00002292 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03130 0.00021 0.00005 0.00016 0.00021 3.03151 R2 3.04827 0.00001 -0.00003 -0.00002 -0.00005 3.04822 R3 3.04902 -0.00001 0.00018 -0.00003 0.00015 3.04917 R4 2.79575 -0.00006 -0.00000 -0.00001 -0.00002 2.79574 R5 2.75030 -0.00010 -0.00003 -0.00014 -0.00017 2.75013 R6 1.83574 -0.00000 0.00001 -0.00000 0.00000 1.83574 R7 1.83597 -0.00001 0.00001 -0.00003 -0.00002 1.83595 R8 2.67562 -0.00006 -0.00015 -0.00001 -0.00016 2.67546 R9 1.85593 -0.00001 0.00001 -0.00002 -0.00001 1.85592 R10 2.70417 -0.00000 -0.00008 -0.00005 -0.00012 2.70405 R11 1.83621 0.00001 -0.00000 0.00002 0.00002 1.83623 R12 2.68258 -0.00006 -0.00010 -0.00004 -0.00015 2.68243 R13 1.84594 -0.00000 0.00006 -0.00005 0.00001 1.84595 R14 2.30198 0.00005 0.00009 0.00001 0.00011 2.30209 R15 2.29747 0.00001 0.00000 0.00001 0.00001 2.29748 R16 2.78653 0.00000 0.00004 -0.00001 0.00003 2.78656 R17 2.60231 -0.00007 -0.00017 -0.00003 -0.00021 2.60210 R18 2.62598 0.00005 0.00021 -0.00006 0.00015 2.62613 R19 2.66563 -0.00007 -0.00012 -0.00005 -0.00017 2.66546 R20 2.61848 0.00002 0.00007 0.00000 0.00008 2.61856 R21 1.91715 -0.00002 -0.00002 -0.00002 -0.00003 1.91712 R22 2.61864 -0.00007 -0.00022 0.00000 -0.00021 2.61843 R23 2.48599 0.00001 0.00006 -0.00002 0.00004 2.48602 R24 2.46027 -0.00001 -0.00001 -0.00001 -0.00001 2.46026 R25 2.58259 0.00001 -0.00005 0.00006 0.00001 2.58260 R26 2.90914 0.00002 -0.00006 0.00007 0.00001 2.90916 R27 2.92879 0.00006 0.00031 0.00006 0.00037 2.92917 R28 2.07677 -0.00000 -0.00004 -0.00004 -0.00008 2.07669 R29 2.87481 -0.00000 -0.00004 0.00006 0.00002 2.87483 R30 2.08208 0.00001 0.00005 0.00003 0.00008 2.08216 R31 2.90724 -0.00002 -0.00005 -0.00007 -0.00012 2.90713 R32 2.08245 0.00002 0.00006 -0.00002 0.00004 2.08249 R33 2.06896 0.00001 0.00002 0.00005 0.00007 2.06903 R34 2.06226 -0.00000 -0.00001 -0.00000 -0.00001 2.06224 R35 2.05901 0.00001 0.00001 -0.00000 0.00001 2.05902 R36 2.05732 -0.00000 -0.00007 0.00005 -0.00001 2.05731 R37 2.84987 0.00001 -0.00002 -0.00002 -0.00004 2.84983 R38 2.07322 -0.00003 0.00005 -0.00003 0.00003 2.07324 R39 2.06553 0.00001 -0.00001 0.00000 -0.00000 2.06553 R40 2.07432 -0.00001 0.00002 -0.00006 -0.00004 2.07428 R41 2.85166 0.00002 -0.00007 0.00003 -0.00004 2.85162 R42 2.07387 -0.00003 0.00001 -0.00001 0.00000 2.07388 R43 2.06627 0.00002 -0.00005 0.00006 0.00001 2.06627 R44 2.07367 -0.00001 0.00004 0.00002 0.00006 2.07373 R45 2.75145 0.00003 0.00011 -0.00000 0.00011 2.75156 R46 2.83044 -0.00008 -0.00016 -0.00004 -0.00020 2.83024 R47 2.68633 0.00001 0.00002 0.00003 0.00004 2.68637 R48 2.65570 -0.00005 -0.00005 -0.00006 -0.00010 2.65559 R49 2.66735 -0.00004 -0.00004 -0.00001 -0.00005 2.66730 R50 2.69664 0.00000 -0.00015 0.00000 -0.00015 2.69650 R51 2.62844 0.00005 0.00006 0.00004 0.00011 2.62854 R52 2.61143 0.00005 0.00002 0.00006 0.00008 2.61151 R53 2.04725 -0.00001 -0.00002 -0.00001 -0.00003 2.04722 R54 2.05191 -0.00001 -0.00001 -0.00002 -0.00003 2.05188 A1 1.74837 -0.00004 -0.00035 -0.00008 -0.00043 1.74795 A2 1.76252 0.00002 0.00041 -0.00005 0.00036 1.76288 A3 2.06645 -0.00000 0.00002 0.00009 0.00011 2.06657 A4 1.82414 0.00001 0.00019 0.00005 0.00024 1.82437 A5 2.00344 0.00002 0.00013 0.00006 0.00020 2.00364 A6 2.01888 -0.00002 -0.00036 -0.00009 -0.00045 2.01844 A7 2.07999 0.00001 -0.00008 -0.00000 -0.00008 2.07991 A8 1.90444 0.00001 -0.00017 0.00015 -0.00002 1.90443 A9 1.93068 0.00000 -0.00018 -0.00019 -0.00038 1.93031 A10 1.91691 -0.00001 -0.00027 -0.00012 -0.00039 1.91652 A11 1.86817 -0.00001 0.00013 -0.00023 -0.00010 1.86807 A12 1.85458 0.00003 -0.00043 0.00030 -0.00014 1.85445 A13 2.04118 0.00003 0.00005 0.00001 0.00006 2.04124 A14 2.13411 -0.00003 -0.00002 -0.00003 -0.00005 2.13406 A15 2.10788 -0.00000 -0.00004 0.00002 -0.00002 2.10787 A16 2.23352 -0.00001 -0.00007 -0.00004 -0.00011 2.23342 A17 2.01604 0.00002 0.00011 0.00003 0.00013 2.01618 A18 2.03321 -0.00000 -0.00004 0.00001 -0.00003 2.03318 A19 2.08572 0.00002 0.00007 0.00002 0.00009 2.08581 A20 2.06431 0.00000 -0.00001 0.00002 0.00002 2.06432 A21 1.90407 0.00002 0.00024 0.00001 0.00025 1.90432 A22 1.97825 -0.00004 0.00009 0.00003 0.00012 1.97837 A23 1.87081 -0.00001 -0.00023 0.00005 -0.00017 1.87064 A24 1.93730 0.00002 -0.00048 0.00010 -0.00039 1.93692 A25 1.89439 -0.00002 0.00007 0.00000 0.00008 1.89447 A26 1.87601 0.00002 0.00032 -0.00020 0.00012 1.87612 A27 1.89376 0.00001 0.00001 -0.00006 -0.00005 1.89371 A28 1.92012 -0.00001 0.00019 -0.00005 0.00013 1.92025 A29 1.91895 -0.00000 -0.00009 0.00003 -0.00006 1.91889 A30 1.94729 -0.00001 0.00003 -0.00005 -0.00002 1.94727 A31 1.89224 0.00001 0.00003 -0.00001 0.00002 1.89226 A32 1.89132 0.00000 -0.00017 0.00015 -0.00002 1.89130 A33 1.95381 0.00005 -0.00008 0.00005 -0.00004 1.95377 A34 1.86893 -0.00000 -0.00016 0.00003 -0.00013 1.86881 A35 1.93011 -0.00000 0.00021 0.00008 0.00029 1.93040 A36 1.94039 -0.00003 0.00030 -0.00001 0.00028 1.94067 A37 1.88032 -0.00001 -0.00022 -0.00010 -0.00033 1.88000 A38 1.88981 0.00000 -0.00003 -0.00004 -0.00007 1.88973 A39 1.84472 0.00002 0.00007 0.00013 0.00020 1.84492 A40 1.89867 -0.00001 0.00022 -0.00006 0.00015 1.89883 A41 1.92111 0.00000 -0.00010 -0.00010 -0.00020 1.92091 A42 1.93644 0.00000 -0.00014 0.00016 0.00002 1.93646 A43 1.93467 -0.00001 -0.00003 -0.00005 -0.00008 1.93460 A44 1.92633 -0.00000 -0.00001 -0.00007 -0.00008 1.92625 A45 1.97419 -0.00000 -0.00007 0.00001 -0.00006 1.97412 A46 1.86130 0.00001 0.00006 -0.00005 0.00001 1.86131 A47 1.89497 -0.00001 0.00003 -0.00002 0.00000 1.89497 A48 1.92421 -0.00001 -0.00000 -0.00003 -0.00003 1.92418 A49 1.90900 0.00002 0.00001 0.00008 0.00009 1.90909 A50 1.89831 0.00000 -0.00002 0.00002 0.00000 1.89832 A51 1.94383 -0.00002 -0.00001 -0.00026 -0.00027 1.94356 A52 1.94377 -0.00000 -0.00007 0.00013 0.00006 1.94382 A53 1.94169 0.00003 0.00022 0.00002 0.00024 1.94193 A54 1.88555 -0.00000 -0.00012 0.00005 -0.00007 1.88548 A55 1.86088 0.00000 0.00003 -0.00005 -0.00001 1.86086 A56 1.88474 -0.00002 -0.00005 0.00011 0.00006 1.88480 A57 1.94994 0.00001 0.00012 0.00001 0.00013 1.95007 A58 1.93563 0.00000 0.00009 -0.00007 0.00001 1.93564 A59 1.94852 0.00003 0.00000 0.00000 0.00000 1.94853 A60 1.88080 -0.00001 0.00004 0.00003 0.00007 1.88086 A61 1.86371 -0.00001 -0.00016 0.00009 -0.00006 1.86365 A62 1.88166 -0.00003 -0.00010 -0.00006 -0.00016 1.88151 A63 2.08978 0.00000 0.00000 0.00001 0.00001 2.08979 A64 2.14037 -0.00002 -0.00008 -0.00001 -0.00010 2.14027 A65 2.05304 0.00002 0.00008 0.00000 0.00009 2.05312 A66 2.06743 0.00002 0.00008 0.00001 0.00010 2.06753 A67 2.02900 0.00002 0.00007 0.00001 0.00009 2.02908 A68 2.18661 -0.00004 -0.00016 -0.00002 -0.00018 2.18643 A69 2.14509 -0.00001 -0.00006 -0.00001 -0.00007 2.14502 A70 2.17515 0.00000 0.00004 -0.00003 0.00001 2.17516 A71 1.96294 0.00001 0.00002 0.00004 0.00006 1.96300 A72 2.16550 -0.00001 -0.00006 -0.00001 -0.00007 2.16543 A73 2.07458 0.00000 -0.00000 0.00003 0.00003 2.07460 A74 2.04308 0.00000 0.00006 -0.00002 0.00004 2.04312 A75 2.05675 -0.00001 -0.00008 0.00004 -0.00005 2.05670 A76 2.14960 0.00001 0.00008 -0.00004 0.00004 2.14964 A77 2.07681 -0.00000 0.00001 0.00000 0.00001 2.07682 A78 2.13207 -0.00001 0.00007 -0.00006 0.00002 2.13209 A79 2.07090 0.00000 -0.00003 0.00002 -0.00001 2.07089 A80 2.08014 0.00001 -0.00004 0.00004 -0.00000 2.08014 A81 2.09732 0.00012 0.00017 -0.00014 0.00004 2.09736 A82 2.08264 -0.00011 -0.00015 0.00010 -0.00005 2.08259 A83 2.10318 -0.00001 -0.00002 0.00004 0.00002 2.10319 A84 2.10994 0.00014 -0.00000 0.00003 0.00003 2.10997 A85 2.10572 -0.00011 -0.00001 -0.00001 -0.00002 2.10570 A86 2.06737 -0.00002 0.00002 -0.00002 -0.00000 2.06737 A87 2.10961 0.00002 0.00002 -0.00003 -0.00001 2.10960 A88 2.09341 0.00000 0.00006 0.00004 0.00009 2.09350 A89 2.07810 -0.00002 -0.00007 -0.00000 -0.00007 2.07803 A90 2.12806 0.00001 0.00003 -0.00004 -0.00001 2.12805 A91 2.03774 -0.00001 -0.00001 0.00003 0.00003 2.03776 A92 2.11734 -0.00001 -0.00002 0.00000 -0.00002 2.11732 D1 -3.09730 0.00000 0.00018 0.00042 0.00059 -3.09671 D2 -1.22785 0.00001 0.00039 0.00044 0.00082 -1.22703 D3 0.99479 0.00001 0.00027 0.00034 0.00061 0.99540 D4 -2.04065 0.00001 -0.00281 -0.00075 -0.00357 -2.04422 D5 2.42273 -0.00001 -0.00318 -0.00069 -0.00388 2.41886 D6 0.19270 -0.00001 -0.00296 -0.00066 -0.00362 0.18908 D7 2.72143 -0.00004 -0.00577 -0.00138 -0.00715 2.71428 D8 -1.75258 -0.00007 -0.00597 -0.00146 -0.00743 -1.76001 D9 0.46797 -0.00005 -0.00589 -0.00140 -0.00729 0.46068 D10 -3.10027 -0.00001 0.00638 0.00022 0.00660 -3.09367 D11 -1.01982 0.00000 0.00636 0.00045 0.00681 -1.01301 D12 1.09284 -0.00001 0.00643 0.00026 0.00668 1.09952 D13 1.63537 0.00001 -0.00434 0.00009 -0.00425 1.63112 D14 -0.53277 0.00000 -0.00395 -0.00007 -0.00402 -0.53679 D15 -2.59979 0.00000 -0.00424 0.00013 -0.00412 -2.60391 D16 -3.02864 0.00003 0.00241 0.00050 0.00291 -3.02574 D17 -0.89388 0.00002 0.00257 0.00036 0.00293 -0.89095 D18 1.18776 0.00002 0.00242 0.00053 0.00295 1.19071 D19 -0.88582 -0.00001 -0.00452 0.00008 -0.00444 -0.89025 D20 -3.01667 -0.00000 -0.00471 0.00004 -0.00468 -3.02135 D21 1.21106 -0.00000 -0.00471 0.00003 -0.00468 1.20638 D22 -1.42810 0.00002 0.00095 -0.00014 0.00082 -1.42728 D23 0.68997 0.00001 0.00095 -0.00021 0.00074 0.69071 D24 2.73277 0.00001 0.00097 -0.00022 0.00075 2.73352 D25 1.70837 0.00002 0.00042 0.00004 0.00046 1.70883 D26 -2.45674 0.00000 0.00042 -0.00003 0.00038 -2.45636 D27 -0.41395 0.00000 0.00044 -0.00005 0.00039 -0.41356 D28 0.13003 0.00000 -0.00049 0.00028 -0.00021 0.12982 D29 -2.99445 -0.00000 -0.00027 0.00001 -0.00026 -2.99471 D30 -3.00652 0.00001 0.00003 0.00011 0.00014 -3.00638 D31 0.15219 0.00000 0.00025 -0.00016 0.00009 0.15228 D32 2.99337 0.00000 0.00027 0.00002 0.00029 2.99366 D33 -0.15545 0.00000 0.00034 0.00000 0.00034 -0.15510 D34 -0.15354 -0.00000 -0.00029 0.00020 -0.00008 -0.15362 D35 2.98083 -0.00000 -0.00021 0.00018 -0.00003 2.98081 D36 3.09133 -0.00001 0.00009 -0.00014 -0.00005 3.09128 D37 -0.04737 -0.00001 0.00008 -0.00017 -0.00009 -0.04746 D38 -0.01842 -0.00000 0.00021 -0.00009 0.00012 -0.01830 D39 3.12607 -0.00000 0.00020 -0.00012 0.00008 3.12614 D40 -3.12391 0.00000 0.00010 0.00009 0.00019 -3.12372 D41 0.01342 -0.00000 0.00014 -0.00019 -0.00005 0.01336 D42 -0.01444 -0.00000 -0.00001 0.00004 0.00003 -0.01440 D43 3.12289 -0.00001 0.00003 -0.00024 -0.00022 3.12268 D44 -3.10677 0.00001 -0.00019 0.00026 0.00007 -3.10670 D45 0.03184 0.00001 -0.00018 0.00029 0.00011 0.03195 D46 -3.10891 -0.00001 0.00027 -0.00032 -0.00004 -3.10896 D47 0.01387 -0.00000 0.00004 -0.00002 0.00001 0.01389 D48 -0.03698 -0.00000 -0.00009 0.00009 0.00000 -0.03698 D49 3.11399 0.00000 -0.00012 0.00017 0.00005 3.11403 D50 0.03733 0.00000 0.00005 -0.00005 0.00000 0.03733 D51 -3.09127 -0.00000 0.00024 -0.00031 -0.00007 -3.09134 D52 3.12175 -0.00001 0.00125 -0.00016 0.00109 3.12283 D53 1.00360 0.00000 0.00099 -0.00002 0.00097 1.00457 D54 -1.07782 0.00000 0.00117 -0.00017 0.00100 -1.07683 D55 -0.96938 -0.00003 0.00119 -0.00005 0.00115 -0.96824 D56 -3.08753 -0.00002 0.00093 0.00009 0.00103 -3.08650 D57 1.11423 -0.00002 0.00111 -0.00005 0.00106 1.11529 D58 1.08870 -0.00000 0.00134 -0.00023 0.00111 1.08981 D59 -1.02945 0.00001 0.00108 -0.00009 0.00100 -1.02845 D60 -3.11088 0.00001 0.00126 -0.00023 0.00102 -3.10985 D61 -2.87366 0.00003 0.00324 -0.00009 0.00315 -2.87051 D62 -0.78422 0.00003 0.00319 -0.00003 0.00316 -0.78106 D63 1.28382 0.00001 0.00317 -0.00014 0.00303 1.28685 D64 1.25957 0.00001 0.00323 -0.00020 0.00303 1.26260 D65 -2.93418 0.00002 0.00317 -0.00014 0.00304 -2.93114 D66 -0.86614 -0.00000 0.00316 -0.00025 0.00291 -0.86323 D67 -0.80964 0.00001 0.00322 -0.00014 0.00308 -0.80656 D68 1.27980 0.00002 0.00317 -0.00008 0.00309 1.28289 D69 -2.93535 -0.00001 0.00316 -0.00019 0.00297 -2.93238 D70 0.97864 -0.00000 0.00037 -0.00049 -0.00012 0.97852 D71 -1.07665 -0.00001 0.00015 -0.00058 -0.00043 -1.07708 D72 3.05977 0.00001 0.00028 -0.00057 -0.00029 3.05949 D73 3.08141 -0.00001 0.00052 -0.00064 -0.00011 3.08129 D74 1.02612 -0.00001 0.00030 -0.00072 -0.00042 1.02570 D75 -1.12064 0.00000 0.00043 -0.00071 -0.00028 -1.12092 D76 -1.11980 -0.00000 0.00047 -0.00058 -0.00012 -1.11992 D77 3.10810 -0.00000 0.00025 -0.00067 -0.00042 3.10767 D78 0.96133 0.00001 0.00038 -0.00066 -0.00028 0.96105 D79 -1.72487 0.00002 -0.00068 -0.00000 -0.00068 -1.72555 D80 2.47612 0.00002 -0.00071 0.00008 -0.00063 2.47550 D81 0.38953 0.00002 -0.00069 0.00003 -0.00066 0.38887 D82 2.41908 -0.00002 -0.00065 -0.00007 -0.00073 2.41835 D83 0.33689 -0.00002 -0.00068 0.00001 -0.00067 0.33622 D84 -1.74970 -0.00002 -0.00066 -0.00004 -0.00071 -1.75041 D85 0.35676 0.00002 -0.00053 0.00008 -0.00045 0.35631 D86 -1.72544 0.00002 -0.00056 0.00016 -0.00039 -1.72583 D87 2.47116 0.00002 -0.00054 0.00011 -0.00043 2.47073 D88 0.99442 0.00004 0.00314 0.00043 0.00357 0.99799 D89 -2.13666 0.00002 0.00326 0.00027 0.00353 -2.13313 D90 3.10054 0.00002 0.00292 0.00040 0.00333 3.10387 D91 -0.03055 0.00001 0.00304 0.00025 0.00329 -0.02725 D92 -1.07903 0.00002 0.00296 0.00064 0.00361 -1.07542 D93 2.07307 0.00001 0.00308 0.00049 0.00357 2.07664 D94 -1.04769 -0.00003 0.00392 -0.00000 0.00392 -1.04377 D95 2.07499 -0.00001 0.00435 -0.00020 0.00415 2.07914 D96 3.13684 -0.00002 0.00373 0.00001 0.00374 3.14058 D97 -0.02366 -0.00001 0.00416 -0.00019 0.00397 -0.01969 D98 1.03803 -0.00001 0.00380 0.00013 0.00393 1.04196 D99 -2.12247 0.00000 0.00423 -0.00007 0.00416 -2.11831 D100 -0.05657 -0.00000 -0.00006 0.00001 -0.00005 -0.05662 D101 3.07580 -0.00000 -0.00003 -0.00006 -0.00010 3.07570 D102 3.10346 -0.00001 0.00017 -0.00028 -0.00011 3.10335 D103 -0.04735 -0.00001 0.00020 -0.00035 -0.00015 -0.04751 D104 0.01826 0.00000 -0.00020 0.00006 -0.00013 0.01813 D105 -3.11461 0.00000 -0.00023 0.00014 -0.00009 -3.11470 D106 -3.11898 0.00001 -0.00024 0.00035 0.00012 -3.11886 D107 0.03133 0.00001 -0.00026 0.00043 0.00016 0.03149 D108 0.05605 -0.00000 0.00014 -0.00010 0.00004 0.05608 D109 -3.09861 -0.00000 -0.00006 0.00017 0.00011 -3.09850 D110 -3.07863 -0.00000 0.00006 -0.00008 -0.00002 -3.07865 D111 0.04990 0.00000 -0.00013 0.00019 0.00005 0.04995 D112 3.10861 0.00000 -0.00000 -0.00000 -0.00000 3.10860 D113 -0.10266 0.00000 0.00004 0.00008 0.00013 -0.10253 D114 -0.04029 0.00000 0.00007 -0.00002 0.00006 -0.04023 D115 3.03163 0.00000 0.00012 0.00006 0.00019 3.03182 D116 3.10809 0.00000 -0.00008 0.00011 0.00003 3.10812 D117 -0.02378 0.00000 -0.00020 0.00034 0.00014 -0.02364 D118 -0.02090 0.00000 0.00011 -0.00015 -0.00004 -0.02094 D119 3.13042 0.00000 -0.00000 0.00008 0.00007 3.13049 D120 0.02058 0.00000 0.00050 -0.00012 0.00038 0.02096 D121 -3.10251 -0.00001 0.00008 0.00007 0.00015 -3.10236 D122 -3.13164 0.00002 0.00038 0.00003 0.00041 -3.13123 D123 0.02845 0.00000 -0.00004 0.00023 0.00018 0.02864 D124 3.13204 0.00001 -0.00011 -0.00004 -0.00014 3.13189 D125 0.05951 0.00001 -0.00016 -0.00012 -0.00028 0.05923 D126 0.00098 -0.00000 0.00001 -0.00019 -0.00018 0.00081 D127 -3.07154 -0.00001 -0.00004 -0.00027 -0.00031 -3.07185 D128 -3.14134 -0.00002 -0.00044 0.00014 -0.00030 3.14155 D129 -0.00991 -0.00002 -0.00032 -0.00010 -0.00042 -0.01033 D130 -0.01820 -0.00000 -0.00002 -0.00005 -0.00007 -0.01827 D131 3.11323 -0.00000 0.00010 -0.00029 -0.00019 3.11304 Item Value Threshold Converged? Maximum Force 0.000208 0.002500 YES RMS Force 0.000028 0.001667 YES Maximum Displacement 0.032905 0.010000 NO RMS Displacement 0.004630 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600106 -0.443700 -0.311006 2 8 0 5.030185 -0.587151 -0.608069 3 8 0 7.193585 -0.699206 -1.788988 4 8 0 6.728060 1.149975 -0.093352 5 8 0 1.637066 0.751155 1.520410 6 8 0 2.674725 -1.965100 -0.680313 7 8 0 0.096791 -2.295007 0.089398 8 8 0 7.195229 -1.284823 0.750638 9 8 0 0.289144 4.021663 0.359781 10 8 0 -4.098150 4.185068 -0.875295 11 7 0 -2.078755 0.087106 0.600532 12 7 0 -1.911900 4.066845 -0.215957 13 7 0 -0.849554 2.044374 0.493650 14 7 0 -4.315562 1.405746 -0.446541 15 6 0 1.599140 -0.539938 0.940661 16 6 0 2.708541 -0.648397 -0.121129 17 6 0 0.217587 -0.902834 0.338778 18 6 0 4.080900 -0.370088 0.473441 19 6 0 -0.924377 -0.514213 1.293514 20 6 0 -4.473028 -4.237991 0.188275 21 6 0 -6.871573 -2.765441 -0.727475 22 6 0 -0.750500 3.400600 0.227646 23 6 0 -1.993299 1.426383 0.292163 24 6 0 -3.159585 3.523188 -0.476398 25 6 0 -3.207004 2.048822 -0.217352 26 6 0 -3.206581 -0.650221 0.260535 27 6 0 -4.335815 0.055358 -0.237296 28 6 0 -4.442207 -2.735628 0.060952 29 6 0 -5.596638 -2.030601 -0.393299 30 6 0 -3.275018 -2.048870 0.378469 31 6 0 -5.514416 -0.659110 -0.541763 32 1 0 7.501951 1.358937 0.455575 33 1 0 7.742770 -1.500413 -1.777147 34 1 0 1.017200 1.347290 1.046144 35 1 0 3.445343 -2.045149 -1.266766 36 1 0 0.887247 -2.550254 -0.424637 37 1 0 -1.806716 5.061161 -0.387634 38 1 0 1.810361 -1.261848 1.741843 39 1 0 2.512647 0.098773 -0.906873 40 1 0 0.097557 -0.329777 -0.594826 41 1 0 4.305041 -1.069713 1.285261 42 1 0 4.148271 0.659215 0.829688 43 1 0 -0.576596 0.222227 2.017324 44 1 0 -1.264004 -1.398830 1.829546 45 1 0 -4.732449 -4.714549 -0.765270 46 1 0 -3.505021 -4.630408 0.510283 47 1 0 -5.228691 -4.560397 0.916206 48 1 0 -6.719124 -3.500129 -1.528338 49 1 0 -7.648180 -2.069585 -1.056482 50 1 0 -7.259865 -3.316615 0.138352 51 1 0 -2.392739 -2.611850 0.658237 52 1 0 -6.356059 -0.079803 -0.909220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161797 0.0594232 0.0486032 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.0738827159 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) = -1897.94027903 A.U. after 9 cycles Convg = 0.7865D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000147824 RMS 0.000021870 Step number 38 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.28D+00 RLast= 2.74D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00106 0.00164 0.00199 0.00241 0.00300 Eigenvalues --- 0.00324 0.00483 0.00621 0.01089 0.01144 Eigenvalues --- 0.01382 0.01449 0.01583 0.01633 0.01813 Eigenvalues --- 0.01895 0.01925 0.01939 0.01946 0.01991 Eigenvalues --- 0.02096 0.02128 0.02364 0.02509 0.02589 Eigenvalues --- 0.02653 0.02769 0.02810 0.02876 0.03314 Eigenvalues --- 0.03490 0.04362 0.04475 0.04583 0.04865 Eigenvalues --- 0.05075 0.05124 0.05359 0.05412 0.05647 Eigenvalues --- 0.05680 0.06036 0.06926 0.07110 0.07167 Eigenvalues --- 0.07244 0.07255 0.07314 0.07376 0.07841 Eigenvalues --- 0.09813 0.11576 0.13354 0.13635 0.14024 Eigenvalues --- 0.14315 0.15512 0.15752 0.15864 0.15947 Eigenvalues --- 0.15955 0.15977 0.15995 0.16001 0.16015 Eigenvalues --- 0.16029 0.16128 0.16218 0.16255 0.16675 Eigenvalues --- 0.17491 0.17945 0.18411 0.18486 0.20345 Eigenvalues --- 0.20976 0.21786 0.22120 0.22341 0.23024 Eigenvalues --- 0.23407 0.23766 0.24044 0.24301 0.24692 Eigenvalues --- 0.24748 0.25001 0.25007 0.25037 0.25042 Eigenvalues --- 0.25175 0.25320 0.26120 0.26843 0.27742 Eigenvalues --- 0.28210 0.28651 0.29382 0.33504 0.33918 Eigenvalues --- 0.34184 0.34234 0.34268 0.34335 0.34381 Eigenvalues --- 0.34469 0.34538 0.34577 0.34620 0.34773 Eigenvalues --- 0.35006 0.35285 0.35365 0.37287 0.39054 Eigenvalues --- 0.39888 0.40488 0.40991 0.41506 0.41885 Eigenvalues --- 0.42375 0.43239 0.43366 0.43717 0.44153 Eigenvalues --- 0.44904 0.45444 0.47411 0.49568 0.50760 Eigenvalues --- 0.51369 0.52062 0.52331 0.53942 0.57070 Eigenvalues --- 0.58600 0.60809 0.61630 0.63769 0.64985 Eigenvalues --- 0.66047 0.67356 0.71332 0.77188 0.81505 Eigenvalues --- 0.94594 0.95158 0.96288 0.99752 1.02672 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.38698 -0.09417 -0.82842 0.33731 0.43064 DIIS coeff's: -0.16108 -0.13559 0.10706 -0.01184 0.00113 DIIS coeff's: -0.10783 0.07553 -0.01607 -0.00502 0.03134 DIIS coeff's: -0.01019 -0.00697 0.01766 -0.00759 -0.00325 DIIS coeff's: 0.00022 0.02066 -0.01464 -0.00238 -0.00034 DIIS coeff's: -0.00007 -0.00131 -0.00251 0.00106 -0.00031 Cosine: 0.947 > 0.500 Length: 0.959 GDIIS step was calculated using 30 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00273126 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03151 0.00015 0.00014 0.00013 0.00027 3.03178 R2 3.04822 -0.00002 0.00000 -0.00004 -0.00003 3.04819 R3 3.04917 -0.00003 0.00012 -0.00003 0.00009 3.04926 R4 2.79574 -0.00003 -0.00001 -0.00001 -0.00003 2.79571 R5 2.75013 -0.00007 -0.00007 -0.00010 -0.00017 2.74997 R6 1.83574 -0.00001 0.00002 -0.00002 -0.00000 1.83574 R7 1.83595 -0.00001 -0.00000 -0.00001 -0.00001 1.83594 R8 2.67546 0.00000 -0.00014 0.00008 -0.00006 2.67540 R9 1.85592 -0.00000 0.00002 -0.00001 0.00001 1.85593 R10 2.70405 0.00001 -0.00002 0.00003 0.00001 2.70406 R11 1.83623 0.00001 0.00001 0.00003 0.00003 1.83627 R12 2.68243 -0.00002 -0.00013 -0.00005 -0.00018 2.68225 R13 1.84595 -0.00003 -0.00002 -0.00000 -0.00002 1.84593 R14 2.30209 0.00001 0.00004 -0.00000 0.00004 2.30213 R15 2.29748 0.00000 0.00000 0.00000 0.00001 2.29749 R16 2.78656 0.00000 0.00002 -0.00001 0.00002 2.78657 R17 2.60210 -0.00003 -0.00013 -0.00000 -0.00013 2.60197 R18 2.62613 0.00001 0.00012 -0.00004 0.00008 2.62622 R19 2.66546 -0.00003 -0.00008 -0.00002 -0.00010 2.66537 R20 2.61856 0.00001 0.00004 -0.00000 0.00004 2.61860 R21 1.91712 -0.00001 -0.00001 -0.00000 -0.00002 1.91710 R22 2.61843 -0.00001 -0.00010 0.00003 -0.00007 2.61836 R23 2.48602 -0.00001 0.00002 -0.00001 0.00001 2.48603 R24 2.46026 -0.00001 -0.00003 0.00000 -0.00003 2.46023 R25 2.58260 0.00002 0.00002 0.00003 0.00006 2.58266 R26 2.90916 -0.00001 -0.00000 0.00002 0.00002 2.90917 R27 2.92917 0.00000 0.00013 0.00000 0.00013 2.92930 R28 2.07669 0.00000 -0.00000 0.00000 0.00000 2.07669 R29 2.87483 -0.00000 -0.00002 0.00003 0.00000 2.87483 R30 2.08216 -0.00000 0.00002 0.00001 0.00003 2.08219 R31 2.90713 0.00001 0.00003 -0.00005 -0.00003 2.90710 R32 2.08249 -0.00001 0.00002 0.00001 0.00003 2.08252 R33 2.06903 0.00000 0.00003 0.00001 0.00004 2.06906 R34 2.06224 0.00001 -0.00001 0.00001 -0.00000 2.06224 R35 2.05902 0.00000 0.00001 0.00000 0.00001 2.05903 R36 2.05731 -0.00000 -0.00001 0.00001 -0.00001 2.05730 R37 2.84983 0.00003 0.00007 0.00001 0.00008 2.84990 R38 2.07324 -0.00002 -0.00002 0.00002 -0.00000 2.07324 R39 2.06553 0.00001 0.00004 -0.00003 0.00001 2.06554 R40 2.07428 -0.00001 -0.00006 -0.00002 -0.00008 2.07420 R41 2.85162 0.00003 0.00007 0.00002 0.00009 2.85171 R42 2.07388 -0.00004 -0.00003 0.00002 -0.00001 2.07386 R43 2.06627 0.00002 0.00004 -0.00000 0.00004 2.06632 R44 2.07373 -0.00001 -0.00009 -0.00000 -0.00010 2.07363 R45 2.75156 0.00001 0.00010 -0.00001 0.00009 2.75165 R46 2.83024 -0.00002 -0.00010 0.00000 -0.00010 2.83014 R47 2.68637 0.00001 0.00003 0.00000 0.00004 2.68641 R48 2.65559 -0.00003 -0.00015 0.00002 -0.00013 2.65546 R49 2.66730 -0.00004 -0.00012 -0.00000 -0.00012 2.66718 R50 2.69650 0.00004 -0.00010 -0.00001 -0.00011 2.69639 R51 2.62854 0.00002 0.00012 0.00002 0.00014 2.62868 R52 2.61151 0.00003 0.00011 0.00002 0.00013 2.61164 R53 2.04722 -0.00000 -0.00002 0.00000 -0.00002 2.04720 R54 2.05188 -0.00000 0.00001 -0.00001 -0.00000 2.05188 A1 1.74795 -0.00004 -0.00034 -0.00013 -0.00047 1.74747 A2 1.76288 0.00002 0.00023 0.00006 0.00029 1.76317 A3 2.06657 0.00000 0.00014 -0.00000 0.00013 2.06670 A4 1.82437 0.00002 0.00015 0.00008 0.00022 1.82460 A5 2.00364 0.00002 0.00019 0.00005 0.00024 2.00388 A6 2.01844 -0.00002 -0.00034 -0.00005 -0.00040 2.01804 A7 2.07991 -0.00000 0.00005 -0.00006 -0.00002 2.07989 A8 1.90443 0.00001 0.00013 0.00002 0.00015 1.90457 A9 1.93031 -0.00000 -0.00017 -0.00009 -0.00027 1.93004 A10 1.91652 0.00000 -0.00004 0.00012 0.00008 1.91660 A11 1.86807 -0.00001 -0.00008 0.00007 -0.00000 1.86807 A12 1.85445 0.00002 0.00021 -0.00011 0.00010 1.85454 A13 2.04124 -0.00002 0.00005 -0.00005 -0.00000 2.04124 A14 2.13406 0.00001 -0.00002 0.00003 0.00001 2.13407 A15 2.10787 0.00000 -0.00003 0.00002 -0.00001 2.10786 A16 2.23342 -0.00000 -0.00005 0.00000 -0.00004 2.23337 A17 2.01618 0.00000 0.00006 0.00000 0.00007 2.01624 A18 2.03318 -0.00000 -0.00002 -0.00001 -0.00002 2.03316 A19 2.08581 0.00000 0.00007 -0.00002 0.00005 2.08586 A20 2.06432 -0.00000 -0.00001 0.00000 -0.00001 2.06431 A21 1.90432 0.00004 0.00023 0.00007 0.00031 1.90463 A22 1.97837 0.00001 -0.00014 0.00004 -0.00010 1.97826 A23 1.87064 -0.00001 0.00000 0.00003 0.00004 1.87068 A24 1.93692 -0.00005 -0.00021 0.00006 -0.00014 1.93677 A25 1.89447 -0.00000 -0.00018 -0.00008 -0.00026 1.89420 A26 1.87612 0.00002 0.00029 -0.00013 0.00015 1.87628 A27 1.89371 -0.00002 -0.00021 0.00004 -0.00016 1.89355 A28 1.92025 0.00002 0.00013 -0.00010 0.00003 1.92028 A29 1.91889 -0.00000 0.00002 -0.00002 -0.00000 1.91889 A30 1.94727 -0.00001 0.00001 -0.00007 -0.00005 1.94721 A31 1.89226 0.00001 0.00012 0.00002 0.00015 1.89241 A32 1.89130 0.00000 -0.00007 0.00012 0.00005 1.89134 A33 1.95377 -0.00002 0.00023 0.00000 0.00023 1.95400 A34 1.86881 0.00004 0.00017 -0.00003 0.00014 1.86895 A35 1.93040 -0.00002 -0.00007 0.00003 -0.00004 1.93036 A36 1.94067 -0.00001 0.00001 -0.00002 -0.00001 1.94066 A37 1.88000 0.00000 -0.00028 0.00001 -0.00027 1.87972 A38 1.88973 0.00000 -0.00008 0.00002 -0.00006 1.88967 A39 1.84492 0.00001 0.00002 0.00003 0.00005 1.84497 A40 1.89883 0.00000 0.00016 0.00003 0.00019 1.89901 A41 1.92091 0.00000 -0.00010 0.00001 -0.00010 1.92082 A42 1.93646 -0.00001 -0.00006 -0.00001 -0.00006 1.93639 A43 1.93460 -0.00000 0.00003 -0.00000 0.00003 1.93462 A44 1.92625 -0.00000 -0.00005 -0.00005 -0.00010 1.92615 A45 1.97412 -0.00000 -0.00004 0.00002 -0.00002 1.97410 A46 1.86131 -0.00000 0.00004 -0.00005 -0.00001 1.86129 A47 1.89497 0.00000 -0.00000 0.00002 0.00001 1.89498 A48 1.92418 0.00000 0.00001 -0.00004 -0.00004 1.92414 A49 1.90909 0.00000 0.00002 0.00005 0.00007 1.90916 A50 1.89832 -0.00000 -0.00002 0.00001 -0.00001 1.89830 A51 1.94356 0.00001 -0.00003 -0.00005 -0.00008 1.94347 A52 1.94382 -0.00001 -0.00007 -0.00002 -0.00009 1.94373 A53 1.94193 0.00001 0.00018 0.00007 0.00025 1.94218 A54 1.88548 -0.00001 -0.00012 0.00002 -0.00011 1.88537 A55 1.86086 0.00000 0.00013 -0.00003 0.00009 1.86095 A56 1.88480 -0.00001 -0.00008 0.00002 -0.00006 1.88474 A57 1.95007 0.00000 -0.00006 -0.00002 -0.00008 1.94998 A58 1.93564 0.00000 -0.00004 -0.00000 -0.00004 1.93560 A59 1.94853 0.00001 0.00023 0.00001 0.00024 1.94877 A60 1.88086 -0.00001 -0.00015 0.00003 -0.00012 1.88075 A61 1.86365 0.00000 0.00009 -0.00003 0.00006 1.86371 A62 1.88151 -0.00001 -0.00007 0.00000 -0.00007 1.88144 A63 2.08979 0.00000 0.00001 -0.00000 0.00001 2.08980 A64 2.14027 -0.00001 -0.00005 0.00001 -0.00004 2.14023 A65 2.05312 0.00000 0.00004 -0.00001 0.00003 2.05315 A66 2.06753 -0.00000 0.00005 -0.00001 0.00004 2.06757 A67 2.02908 0.00001 0.00007 -0.00003 0.00004 2.02912 A68 2.18643 -0.00000 -0.00012 0.00003 -0.00009 2.18635 A69 2.14502 -0.00000 -0.00004 0.00000 -0.00004 2.14498 A70 2.17516 -0.00000 0.00001 -0.00001 -0.00000 2.17516 A71 1.96300 0.00001 0.00003 0.00001 0.00004 1.96304 A72 2.16543 -0.00000 -0.00004 0.00001 -0.00002 2.16541 A73 2.07460 0.00000 0.00001 0.00001 0.00002 2.07462 A74 2.04312 -0.00000 0.00003 -0.00003 0.00000 2.04312 A75 2.05670 -0.00000 -0.00004 0.00001 -0.00002 2.05668 A76 2.14964 0.00001 0.00005 0.00001 0.00006 2.14971 A77 2.07682 -0.00001 -0.00002 -0.00003 -0.00004 2.07678 A78 2.13209 -0.00000 0.00004 -0.00003 0.00000 2.13209 A79 2.07089 -0.00000 -0.00001 0.00002 0.00001 2.07090 A80 2.08014 0.00001 -0.00002 0.00001 -0.00001 2.08013 A81 2.09736 0.00012 0.00046 -0.00008 0.00039 2.09775 A82 2.08259 -0.00010 -0.00041 0.00007 -0.00035 2.08224 A83 2.10319 -0.00002 -0.00005 0.00001 -0.00004 2.10315 A84 2.10997 0.00013 0.00046 0.00002 0.00047 2.11044 A85 2.10570 -0.00011 -0.00042 0.00000 -0.00041 2.10529 A86 2.06737 -0.00002 -0.00004 -0.00002 -0.00006 2.06731 A87 2.10960 0.00002 0.00007 0.00001 0.00008 2.10968 A88 2.09350 -0.00000 0.00005 -0.00001 0.00005 2.09355 A89 2.07803 -0.00002 -0.00013 -0.00000 -0.00013 2.07790 A90 2.12805 0.00002 0.00006 0.00001 0.00007 2.12813 A91 2.03776 -0.00001 -0.00001 -0.00000 -0.00001 2.03776 A92 2.11732 -0.00001 -0.00005 -0.00001 -0.00007 2.11726 D1 -3.09671 0.00001 0.00108 0.00031 0.00139 -3.09532 D2 -1.22703 0.00002 0.00121 0.00037 0.00157 -1.22546 D3 0.99540 0.00001 0.00103 0.00034 0.00137 0.99677 D4 -2.04422 0.00000 -0.00133 -0.00051 -0.00183 -2.04605 D5 2.41886 -0.00001 -0.00150 -0.00055 -0.00205 2.41681 D6 0.18908 -0.00001 -0.00129 -0.00058 -0.00187 0.18721 D7 2.71428 -0.00002 -0.00349 -0.00115 -0.00465 2.70963 D8 -1.76001 -0.00005 -0.00375 -0.00125 -0.00500 -1.76501 D9 0.46068 -0.00003 -0.00362 -0.00116 -0.00478 0.45590 D10 -3.09367 -0.00002 0.00492 -0.00041 0.00451 -3.08916 D11 -1.01301 -0.00002 0.00495 -0.00039 0.00456 -1.00845 D12 1.09952 -0.00002 0.00492 -0.00042 0.00450 1.10402 D13 1.63112 -0.00001 -0.00021 0.00021 0.00001 1.63113 D14 -0.53679 0.00002 -0.00001 0.00005 0.00004 -0.53676 D15 -2.60391 -0.00000 -0.00028 0.00017 -0.00012 -2.60403 D16 -3.02574 0.00001 0.00152 0.00030 0.00182 -3.02391 D17 -0.89095 0.00000 0.00149 0.00018 0.00167 -0.88929 D18 1.19071 0.00001 0.00149 0.00026 0.00174 1.19245 D19 -0.89025 0.00003 0.00162 0.00021 0.00183 -0.88843 D20 -3.02135 0.00003 0.00136 0.00025 0.00160 -3.01975 D21 1.20638 0.00001 0.00137 0.00023 0.00161 1.20799 D22 -1.42728 -0.00000 0.00021 -0.00026 -0.00005 -1.42733 D23 0.69071 -0.00000 0.00022 -0.00034 -0.00012 0.69059 D24 2.73352 -0.00001 0.00021 -0.00034 -0.00013 2.73338 D25 1.70883 -0.00000 -0.00010 -0.00010 -0.00020 1.70863 D26 -2.45636 -0.00000 -0.00009 -0.00017 -0.00027 -2.45663 D27 -0.41356 -0.00001 -0.00010 -0.00018 -0.00028 -0.41384 D28 0.12982 -0.00000 -0.00017 0.00016 -0.00001 0.12980 D29 -2.99471 0.00000 -0.00020 0.00025 0.00005 -2.99466 D30 -3.00638 -0.00000 0.00013 -0.00000 0.00013 -3.00625 D31 0.15228 0.00000 0.00010 0.00009 0.00020 0.15248 D32 2.99366 0.00000 0.00027 -0.00018 0.00008 2.99374 D33 -0.15510 -0.00000 0.00026 -0.00021 0.00005 -0.15505 D34 -0.15362 0.00000 -0.00006 -0.00002 -0.00007 -0.15369 D35 2.98081 -0.00000 -0.00006 -0.00004 -0.00011 2.98070 D36 3.09128 -0.00000 -0.00009 -0.00011 -0.00020 3.09109 D37 -0.04746 -0.00000 -0.00008 -0.00019 -0.00027 -0.04773 D38 -0.01830 -0.00000 -0.00001 -0.00010 -0.00012 -0.01841 D39 3.12614 -0.00000 -0.00001 -0.00018 -0.00019 3.12595 D40 -3.12372 -0.00001 -0.00003 -0.00018 -0.00020 -3.12392 D41 0.01336 -0.00000 -0.00000 -0.00002 -0.00002 0.01334 D42 -0.01440 -0.00001 -0.00010 -0.00018 -0.00028 -0.01469 D43 3.12268 -0.00000 -0.00007 -0.00003 -0.00010 3.12257 D44 -3.10670 0.00001 0.00008 0.00018 0.00026 -3.10644 D45 0.03195 0.00001 0.00008 0.00027 0.00034 0.03230 D46 -3.10896 -0.00000 -0.00002 -0.00004 -0.00007 -3.10902 D47 0.01389 -0.00000 0.00001 -0.00015 -0.00014 0.01375 D48 -0.03698 0.00000 0.00004 0.00004 0.00009 -0.03689 D49 3.11403 0.00000 0.00000 0.00011 0.00011 3.11414 D50 0.03733 -0.00000 0.00001 0.00004 0.00005 0.03738 D51 -3.09134 0.00000 0.00010 -0.00004 0.00005 -3.09128 D52 3.12283 0.00000 -0.00110 -0.00015 -0.00125 3.12158 D53 1.00457 0.00000 -0.00113 -0.00001 -0.00114 1.00343 D54 -1.07683 -0.00000 -0.00112 -0.00014 -0.00126 -1.07809 D55 -0.96824 0.00001 -0.00126 -0.00000 -0.00126 -0.96949 D56 -3.08650 0.00000 -0.00129 0.00014 -0.00115 -3.08765 D57 1.11529 0.00000 -0.00128 0.00001 -0.00127 1.11401 D58 1.08981 -0.00000 -0.00114 -0.00018 -0.00132 1.08849 D59 -1.02845 -0.00001 -0.00117 -0.00004 -0.00121 -1.02966 D60 -3.10985 -0.00001 -0.00116 -0.00017 -0.00133 -3.11119 D61 -2.87051 -0.00002 -0.00043 0.00003 -0.00040 -2.87091 D62 -0.78106 0.00001 -0.00004 -0.00003 -0.00007 -0.78113 D63 1.28685 0.00001 -0.00030 -0.00001 -0.00031 1.28654 D64 1.26260 -0.00004 -0.00047 -0.00015 -0.00062 1.26198 D65 -2.93114 -0.00001 -0.00009 -0.00020 -0.00029 -2.93143 D66 -0.86323 -0.00001 -0.00035 -0.00019 -0.00053 -0.86376 D67 -0.80656 -0.00002 -0.00031 -0.00000 -0.00031 -0.80687 D68 1.28289 0.00001 0.00007 -0.00005 0.00002 1.28290 D69 -2.93238 0.00001 -0.00019 -0.00004 -0.00023 -2.93261 D70 0.97852 0.00001 -0.00014 -0.00012 -0.00026 0.97826 D71 -1.07708 0.00000 -0.00032 -0.00016 -0.00048 -1.07756 D72 3.05949 0.00001 -0.00023 -0.00010 -0.00033 3.05916 D73 3.08129 -0.00001 -0.00031 -0.00018 -0.00048 3.08081 D74 1.02570 -0.00001 -0.00048 -0.00022 -0.00070 1.02499 D75 -1.12092 -0.00000 -0.00040 -0.00015 -0.00055 -1.12147 D76 -1.11992 -0.00000 -0.00020 -0.00011 -0.00030 -1.12022 D77 3.10767 -0.00000 -0.00037 -0.00015 -0.00052 3.10715 D78 0.96105 0.00000 -0.00029 -0.00008 -0.00037 0.96068 D79 -1.72555 -0.00000 0.00036 -0.00002 0.00034 -1.72521 D80 2.47550 -0.00000 0.00034 0.00006 0.00040 2.47590 D81 0.38887 -0.00000 0.00034 0.00005 0.00039 0.38926 D82 2.41835 -0.00000 -0.00004 0.00001 -0.00003 2.41832 D83 0.33622 -0.00000 -0.00006 0.00009 0.00003 0.33624 D84 -1.75041 0.00000 -0.00006 0.00008 0.00002 -1.75039 D85 0.35631 -0.00000 0.00034 0.00000 0.00034 0.35665 D86 -1.72583 0.00000 0.00032 0.00008 0.00040 -1.72543 D87 2.47073 0.00000 0.00032 0.00007 0.00039 2.47112 D88 0.99799 0.00003 0.00341 0.00026 0.00367 1.00166 D89 -2.13313 0.00002 0.00345 0.00034 0.00379 -2.12934 D90 3.10387 0.00002 0.00318 0.00023 0.00341 3.10728 D91 -0.02725 0.00001 0.00322 0.00031 0.00353 -0.02372 D92 -1.07542 0.00001 0.00315 0.00029 0.00344 -1.07198 D93 2.07664 -0.00000 0.00319 0.00037 0.00356 2.08021 D94 -1.04377 -0.00003 -0.00693 -0.00002 -0.00695 -1.05072 D95 2.07914 -0.00002 -0.00683 -0.00011 -0.00694 2.07220 D96 3.14058 -0.00003 -0.00666 -0.00005 -0.00672 3.13386 D97 -0.01969 -0.00001 -0.00657 -0.00014 -0.00671 -0.02640 D98 1.04196 -0.00002 -0.00670 -0.00006 -0.00676 1.03520 D99 -2.11831 -0.00001 -0.00660 -0.00015 -0.00675 -2.12506 D100 -0.05662 -0.00000 -0.00010 -0.00011 -0.00021 -0.05683 D101 3.07570 -0.00000 -0.00006 -0.00017 -0.00023 3.07547 D102 3.10335 0.00000 -0.00013 -0.00001 -0.00015 3.10321 D103 -0.04751 -0.00000 -0.00010 -0.00007 -0.00017 -0.04767 D104 0.01813 0.00001 0.00015 0.00025 0.00040 0.01852 D105 -3.11470 0.00001 0.00011 0.00030 0.00042 -3.11429 D106 -3.11886 0.00000 0.00012 0.00009 0.00021 -3.11865 D107 0.03149 0.00000 0.00009 0.00015 0.00023 0.03173 D108 0.05608 -0.00000 -0.00000 -0.00006 -0.00006 0.05602 D109 -3.09850 -0.00000 -0.00009 0.00003 -0.00007 -3.09857 D110 -3.07865 0.00000 0.00001 -0.00003 -0.00003 -3.07868 D111 0.04995 -0.00000 -0.00009 0.00006 -0.00003 0.04991 D112 3.10860 0.00000 0.00010 -0.00004 0.00006 3.10867 D113 -0.10253 0.00000 0.00002 -0.00000 0.00001 -0.10252 D114 -0.04023 -0.00000 0.00010 -0.00007 0.00003 -0.04021 D115 3.03182 -0.00000 0.00001 -0.00003 -0.00002 3.03180 D116 3.10812 -0.00000 -0.00008 0.00008 0.00000 3.10812 D117 -0.02364 -0.00000 -0.00002 0.00002 -0.00001 -0.02364 D118 -0.02094 0.00000 0.00001 -0.00000 0.00001 -0.02094 D119 3.13049 0.00000 0.00007 -0.00007 -0.00000 3.13049 D120 0.02096 0.00000 0.00009 0.00001 0.00009 0.02105 D121 -3.10236 -0.00001 -0.00001 0.00009 0.00009 -3.10227 D122 -3.13123 0.00001 0.00004 -0.00007 -0.00003 -3.13126 D123 0.02864 -0.00000 -0.00005 0.00002 -0.00003 0.02860 D124 3.13189 0.00001 -0.00007 -0.00004 -0.00011 3.13179 D125 0.05923 0.00001 0.00001 -0.00008 -0.00007 0.05917 D126 0.00081 0.00000 -0.00003 0.00003 0.00001 0.00082 D127 -3.07185 0.00000 0.00005 -0.00000 0.00005 -3.07180 D128 3.14155 -0.00002 -0.00004 0.00005 0.00001 3.14156 D129 -0.01033 -0.00002 -0.00010 0.00012 0.00002 -0.01031 D130 -0.01827 -0.00000 0.00006 -0.00003 0.00003 -0.01824 D131 3.11304 0.00000 0.00000 0.00003 0.00004 3.11307 Item Value Threshold Converged? Maximum Force 0.000148 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.019329 0.010000 NO RMS Displacement 0.002731 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600370 -0.444466 -0.310971 2 8 0 5.030139 -0.583880 -0.609094 3 8 0 7.193236 -0.697565 -1.789594 4 8 0 6.731984 1.148344 -0.088867 5 8 0 1.636724 0.753332 1.519597 6 8 0 2.676082 -1.964158 -0.678873 7 8 0 0.097657 -2.293802 0.089196 8 8 0 7.193434 -1.289417 0.748765 9 8 0 0.287151 4.022729 0.358525 10 8 0 -4.100683 4.183985 -0.874847 11 7 0 -2.078830 0.087173 0.600624 12 7 0 -1.914117 4.066859 -0.216359 13 7 0 -0.850658 2.045028 0.493219 14 7 0 -4.316422 1.404505 -0.446504 15 6 0 1.599465 -0.537945 0.940295 16 6 0 2.708648 -0.646558 -0.121720 17 6 0 0.217927 -0.901705 0.338717 18 6 0 4.080846 -0.365852 0.472096 19 6 0 -0.924045 -0.513433 1.293564 20 6 0 -4.470297 -4.239362 0.188857 21 6 0 -6.870511 -2.767584 -0.727331 22 6 0 -0.752303 3.401202 0.226879 23 6 0 -1.994095 1.426366 0.292008 24 6 0 -3.161611 3.522530 -0.476427 25 6 0 -3.208211 2.048185 -0.217418 26 6 0 -3.206297 -0.650840 0.260750 27 6 0 -4.335932 0.054092 -0.237146 28 6 0 -4.440884 -2.736948 0.061333 29 6 0 -5.595638 -2.032617 -0.392995 30 6 0 -3.274034 -2.049443 0.378800 31 6 0 -5.514078 -0.661025 -0.541547 32 1 0 7.503804 1.353436 0.464406 33 1 0 7.742044 -1.499054 -1.779536 34 1 0 1.016451 1.349009 1.045273 35 1 0 3.447503 -2.044817 -1.264216 36 1 0 0.888874 -2.549062 -0.423639 37 1 0 -1.809517 5.061208 -0.388144 38 1 0 1.811349 -1.259489 1.741632 39 1 0 2.511694 0.099201 -0.908561 40 1 0 0.097602 -0.328611 -0.594844 41 1 0 4.305671 -1.063712 1.285271 42 1 0 4.147330 0.664164 0.826442 43 1 0 -0.576471 0.223381 2.017101 44 1 0 -1.263164 -1.398043 1.829924 45 1 0 -4.725601 -4.716356 -0.765581 46 1 0 -3.502881 -4.630434 0.514280 47 1 0 -5.227992 -4.562803 0.914150 48 1 0 -6.719428 -3.497230 -1.533040 49 1 0 -7.649246 -2.071042 -1.049865 50 1 0 -7.255327 -3.324430 0.136351 51 1 0 -2.391502 -2.611999 0.658585 52 1 0 -6.356039 -0.082212 -0.909049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161589 0.0594208 0.0485993 511 basis functions, 976 primitive gaussians, 511 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.0563177121 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1897.94028035 A.U. after 8 cycles Convg = 0.3799D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000073971 RMS 0.000009795 Step number 39 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.22D+00 RLast= 2.33D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00100 0.00164 0.00212 0.00249 0.00302 Eigenvalues --- 0.00305 0.00479 0.00613 0.01001 0.01143 Eigenvalues --- 0.01383 0.01448 0.01586 0.01631 0.01809 Eigenvalues --- 0.01896 0.01927 0.01939 0.01944 0.01990 Eigenvalues --- 0.02101 0.02118 0.02363 0.02498 0.02559 Eigenvalues --- 0.02653 0.02770 0.02807 0.02830 0.03105 Eigenvalues --- 0.03390 0.04349 0.04479 0.04588 0.04868 Eigenvalues --- 0.05039 0.05126 0.05359 0.05405 0.05649 Eigenvalues --- 0.05674 0.06036 0.06928 0.07105 0.07168 Eigenvalues --- 0.07244 0.07255 0.07320 0.07378 0.07846 Eigenvalues --- 0.09814 0.11579 0.13359 0.13636 0.14006 Eigenvalues --- 0.14314 0.15499 0.15741 0.15857 0.15932 Eigenvalues --- 0.15950 0.15976 0.15995 0.16001 0.16017 Eigenvalues --- 0.16034 0.16130 0.16199 0.16255 0.16707 Eigenvalues --- 0.17492 0.17909 0.18392 0.18507 0.20352 Eigenvalues --- 0.20978 0.21698 0.22123 0.22324 0.23026 Eigenvalues --- 0.23413 0.23772 0.24043 0.24296 0.24662 Eigenvalues --- 0.24732 0.24999 0.25009 0.25036 0.25038 Eigenvalues --- 0.25170 0.25280 0.26098 0.26845 0.27818 Eigenvalues --- 0.28355 0.28603 0.29394 0.33498 0.33928 Eigenvalues --- 0.34184 0.34246 0.34266 0.34334 0.34384 Eigenvalues --- 0.34457 0.34535 0.34576 0.34617 0.34777 Eigenvalues --- 0.35029 0.35285 0.35366 0.37323 0.38941 Eigenvalues --- 0.39848 0.40490 0.40763 0.41523 0.41912 Eigenvalues --- 0.42291 0.43233 0.43324 0.43718 0.44116 Eigenvalues --- 0.44873 0.45056 0.47365 0.49562 0.50841 Eigenvalues --- 0.51355 0.52004 0.52304 0.53849 0.57081 Eigenvalues --- 0.58603 0.60844 0.61647 0.63791 0.65029 Eigenvalues --- 0.65982 0.67326 0.70368 0.77190 0.81121 Eigenvalues --- 0.93474 0.94614 0.96329 0.99741 1.02620 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.41657 -0.19949 -0.47748 0.26945 0.24973 DIIS coeff's: -0.02424 -0.27430 -0.00876 0.12613 -0.11599 DIIS coeff's: 0.01531 0.03099 0.00091 -0.01914 0.00202 DIIS coeff's: 0.00486 0.00697 -0.00409 0.00379 -0.00444 DIIS coeff's: 0.00073 0.00250 -0.00203 Cosine: 0.981 > 0.500 Length: 1.269 GDIIS step was calculated using 23 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00106621 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03178 0.00007 0.00015 0.00006 0.00020 3.03198 R2 3.04819 -0.00004 -0.00000 -0.00005 -0.00005 3.04814 R3 3.04926 -0.00005 0.00002 -0.00004 -0.00002 3.04924 R4 2.79571 -0.00001 -0.00001 -0.00000 -0.00002 2.79570 R5 2.74997 -0.00003 -0.00011 -0.00004 -0.00015 2.74981 R6 1.83574 -0.00001 -0.00001 -0.00002 -0.00002 1.83571 R7 1.83594 -0.00000 -0.00002 0.00000 -0.00002 1.83592 R8 2.67540 -0.00000 -0.00002 -0.00003 -0.00004 2.67535 R9 1.85593 -0.00001 0.00001 -0.00001 0.00001 1.85594 R10 2.70406 -0.00000 0.00001 -0.00001 0.00001 2.70406 R11 1.83627 -0.00000 0.00001 -0.00000 0.00001 1.83628 R12 2.68225 0.00003 -0.00009 0.00006 -0.00003 2.68222 R13 1.84593 -0.00002 -0.00005 0.00003 -0.00002 1.84590 R14 2.30213 -0.00001 0.00001 -0.00000 0.00001 2.30213 R15 2.29749 -0.00000 0.00001 -0.00000 0.00001 2.29750 R16 2.78657 0.00000 0.00001 0.00000 0.00001 2.78659 R17 2.60197 0.00001 -0.00004 0.00002 -0.00002 2.60195 R18 2.62622 -0.00002 0.00000 -0.00002 -0.00001 2.62620 R19 2.66537 -0.00000 -0.00004 -0.00001 -0.00005 2.66532 R20 2.61860 -0.00000 0.00000 -0.00000 0.00000 2.61860 R21 1.91710 -0.00000 -0.00001 0.00000 -0.00001 1.91709 R22 2.61836 0.00002 -0.00000 0.00001 0.00000 2.61836 R23 2.48603 -0.00001 -0.00001 0.00000 -0.00000 2.48603 R24 2.46023 -0.00000 -0.00002 0.00000 -0.00001 2.46021 R25 2.58266 0.00001 0.00004 -0.00001 0.00003 2.58269 R26 2.90917 -0.00001 -0.00000 -0.00000 -0.00000 2.90917 R27 2.92930 -0.00001 0.00003 -0.00001 0.00001 2.92931 R28 2.07669 0.00000 0.00001 0.00002 0.00003 2.07672 R29 2.87483 0.00000 0.00000 0.00003 0.00003 2.87486 R30 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R31 2.90710 0.00002 0.00001 0.00007 0.00008 2.90718 R32 2.08252 -0.00001 -0.00001 0.00002 0.00001 2.08253 R33 2.06906 -0.00000 0.00002 -0.00001 0.00002 2.06908 R34 2.06224 0.00001 0.00000 0.00000 0.00001 2.06225 R35 2.05903 -0.00000 0.00000 0.00000 0.00000 2.05903 R36 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R37 2.84990 0.00000 0.00004 -0.00001 0.00003 2.84993 R38 2.07324 -0.00000 -0.00001 0.00002 0.00001 2.07325 R39 2.06554 0.00000 0.00001 -0.00001 0.00001 2.06555 R40 2.07420 -0.00000 -0.00005 0.00002 -0.00003 2.07417 R41 2.85171 0.00000 0.00002 -0.00000 0.00002 2.85173 R42 2.07386 -0.00001 -0.00002 0.00001 -0.00001 2.07385 R43 2.06632 0.00000 0.00004 -0.00003 0.00001 2.06632 R44 2.07363 -0.00000 -0.00001 -0.00001 -0.00002 2.07361 R45 2.75165 -0.00000 0.00002 0.00000 0.00003 2.75167 R46 2.83014 0.00001 -0.00003 -0.00000 -0.00004 2.83011 R47 2.68641 0.00000 0.00004 -0.00002 0.00001 2.68642 R48 2.65546 -0.00000 -0.00005 0.00001 -0.00004 2.65542 R49 2.66718 -0.00001 -0.00004 -0.00001 -0.00005 2.66713 R50 2.69639 0.00001 -0.00003 0.00000 -0.00002 2.69637 R51 2.62868 -0.00001 0.00003 -0.00001 0.00003 2.62871 R52 2.61164 0.00000 0.00005 -0.00001 0.00004 2.61168 R53 2.04720 0.00000 -0.00001 0.00001 -0.00000 2.04720 R54 2.05188 -0.00000 -0.00001 0.00000 -0.00001 2.05187 A1 1.74747 -0.00000 -0.00022 0.00001 -0.00021 1.74726 A2 1.76317 0.00000 0.00003 0.00005 0.00008 1.76325 A3 2.06670 -0.00000 0.00013 -0.00005 0.00008 2.06678 A4 1.82460 0.00000 0.00014 0.00004 0.00017 1.82477 A5 2.00388 0.00000 0.00008 -0.00002 0.00006 2.00394 A6 2.01804 -0.00000 -0.00016 -0.00001 -0.00018 2.01786 A7 2.07989 -0.00001 0.00002 -0.00003 -0.00001 2.07988 A8 1.90457 0.00000 0.00010 -0.00007 0.00003 1.90460 A9 1.93004 -0.00000 -0.00012 -0.00001 -0.00012 1.92992 A10 1.91660 -0.00000 0.00005 0.00005 0.00009 1.91670 A11 1.86807 -0.00001 -0.00009 0.00005 -0.00004 1.86803 A12 1.85454 0.00003 0.00024 0.00005 0.00030 1.85484 A13 2.04124 -0.00000 -0.00001 0.00005 0.00005 2.04129 A14 2.13407 -0.00000 0.00000 -0.00005 -0.00004 2.13403 A15 2.10786 0.00000 0.00000 -0.00001 -0.00000 2.10786 A16 2.23337 0.00000 -0.00002 0.00001 -0.00001 2.23336 A17 2.01624 -0.00000 0.00002 0.00000 0.00002 2.01627 A18 2.03316 -0.00000 -0.00000 -0.00001 -0.00001 2.03315 A19 2.08586 -0.00000 0.00002 -0.00001 0.00001 2.08587 A20 2.06431 -0.00000 0.00001 -0.00001 -0.00000 2.06431 A21 1.90463 0.00000 0.00010 -0.00008 0.00002 1.90465 A22 1.97826 0.00001 -0.00009 -0.00003 -0.00012 1.97814 A23 1.87068 -0.00000 0.00004 0.00002 0.00006 1.87074 A24 1.93677 -0.00001 0.00002 0.00006 0.00008 1.93685 A25 1.89420 0.00000 -0.00013 0.00000 -0.00013 1.89407 A26 1.87628 0.00000 0.00006 0.00003 0.00009 1.87637 A27 1.89355 -0.00002 -0.00015 0.00002 -0.00013 1.89342 A28 1.92028 0.00001 -0.00000 0.00001 0.00001 1.92029 A29 1.91889 -0.00000 0.00003 -0.00002 0.00001 1.91890 A30 1.94721 0.00000 -0.00003 -0.00001 -0.00004 1.94717 A31 1.89241 0.00000 0.00010 0.00002 0.00012 1.89252 A32 1.89134 -0.00000 0.00006 -0.00003 0.00003 1.89138 A33 1.95400 -0.00002 0.00018 -0.00004 0.00014 1.95414 A34 1.86895 0.00003 0.00010 0.00008 0.00018 1.86913 A35 1.93036 -0.00001 -0.00005 -0.00004 -0.00009 1.93027 A36 1.94066 -0.00001 -0.00011 0.00000 -0.00010 1.94056 A37 1.87972 0.00001 -0.00009 0.00000 -0.00009 1.87964 A38 1.88967 -0.00000 -0.00003 -0.00002 -0.00005 1.88963 A39 1.84497 0.00001 0.00003 0.00003 0.00006 1.84503 A40 1.89901 0.00000 0.00004 0.00005 0.00009 1.89910 A41 1.92082 0.00000 -0.00003 0.00009 0.00005 1.92087 A42 1.93639 -0.00001 0.00001 -0.00013 -0.00012 1.93627 A43 1.93462 -0.00000 0.00001 0.00000 0.00001 1.93464 A44 1.92615 0.00000 -0.00004 -0.00004 -0.00008 1.92607 A45 1.97410 0.00000 -0.00001 0.00003 0.00002 1.97412 A46 1.86129 -0.00000 -0.00000 -0.00003 -0.00003 1.86127 A47 1.89498 -0.00000 0.00000 -0.00003 -0.00003 1.89495 A48 1.92414 0.00000 -0.00000 0.00002 0.00001 1.92416 A49 1.90916 -0.00000 0.00003 0.00000 0.00003 1.90919 A50 1.89830 -0.00000 -0.00002 0.00001 -0.00001 1.89830 A51 1.94347 0.00000 -0.00006 0.00003 -0.00003 1.94344 A52 1.94373 -0.00000 -0.00001 -0.00001 -0.00002 1.94371 A53 1.94218 -0.00000 0.00006 -0.00000 0.00006 1.94224 A54 1.88537 -0.00000 -0.00004 -0.00000 -0.00005 1.88532 A55 1.86095 0.00000 0.00004 -0.00002 0.00003 1.86098 A56 1.88474 0.00000 0.00000 0.00001 0.00001 1.88475 A57 1.94998 -0.00000 -0.00004 0.00001 -0.00003 1.94995 A58 1.93560 -0.00000 0.00003 -0.00004 -0.00001 1.93559 A59 1.94877 0.00000 -0.00001 0.00006 0.00005 1.94882 A60 1.88075 0.00000 -0.00001 0.00000 -0.00001 1.88074 A61 1.86371 0.00000 0.00004 -0.00001 0.00003 1.86374 A62 1.88144 -0.00000 -0.00000 -0.00002 -0.00002 1.88142 A63 2.08980 0.00000 0.00001 0.00001 0.00002 2.08981 A64 2.14023 -0.00000 -0.00001 -0.00001 -0.00002 2.14021 A65 2.05315 -0.00000 0.00000 0.00000 0.00000 2.05315 A66 2.06757 -0.00000 0.00001 0.00002 0.00003 2.06760 A67 2.02912 -0.00000 0.00001 -0.00002 -0.00000 2.02912 A68 2.18635 0.00000 -0.00002 0.00000 -0.00002 2.18632 A69 2.14498 -0.00000 -0.00001 -0.00001 -0.00002 2.14496 A70 2.17516 0.00000 -0.00001 0.00001 0.00000 2.17516 A71 1.96304 0.00000 0.00002 -0.00000 0.00002 1.96306 A72 2.16541 0.00000 -0.00000 0.00001 0.00000 2.16541 A73 2.07462 0.00000 0.00001 -0.00001 0.00000 2.07463 A74 2.04312 -0.00000 -0.00001 0.00000 -0.00001 2.04311 A75 2.05668 0.00000 0.00001 0.00001 0.00002 2.05670 A76 2.14971 -0.00001 0.00000 -0.00002 -0.00002 2.14969 A77 2.07678 0.00000 -0.00001 0.00002 0.00000 2.07678 A78 2.13209 -0.00000 -0.00002 0.00001 -0.00001 2.13208 A79 2.07090 0.00000 0.00000 0.00001 0.00001 2.07091 A80 2.08013 0.00000 0.00002 -0.00002 0.00000 2.08013 A81 2.09775 0.00001 0.00008 0.00001 0.00009 2.09783 A82 2.08224 -0.00001 -0.00009 0.00001 -0.00008 2.08216 A83 2.10315 -0.00000 0.00001 -0.00001 -0.00001 2.10314 A84 2.11044 0.00001 0.00010 0.00001 0.00011 2.11056 A85 2.10529 -0.00001 -0.00009 -0.00002 -0.00011 2.10518 A86 2.06731 -0.00000 -0.00001 0.00001 -0.00001 2.06730 A87 2.10968 0.00000 0.00001 -0.00000 0.00001 2.10969 A88 2.09355 -0.00000 0.00003 -0.00004 -0.00001 2.09354 A89 2.07790 0.00000 -0.00004 0.00004 -0.00000 2.07789 A90 2.12813 -0.00000 -0.00000 0.00001 0.00001 2.12813 A91 2.03776 -0.00000 0.00004 -0.00002 0.00002 2.03777 A92 2.11726 0.00000 -0.00003 0.00001 -0.00002 2.11723 D1 -3.09532 0.00001 0.00089 0.00026 0.00115 -3.09417 D2 -1.22546 0.00002 0.00098 0.00031 0.00129 -1.22416 D3 0.99677 0.00001 0.00088 0.00030 0.00118 0.99795 D4 -2.04605 -0.00001 -0.00120 -0.00048 -0.00168 -2.04773 D5 2.41681 -0.00001 -0.00120 -0.00055 -0.00175 2.41506 D6 0.18721 -0.00001 -0.00115 -0.00055 -0.00170 0.18551 D7 2.70963 -0.00003 -0.00121 -0.00108 -0.00230 2.70733 D8 -1.76501 -0.00003 -0.00140 -0.00105 -0.00245 -1.76746 D9 0.45590 -0.00003 -0.00130 -0.00105 -0.00235 0.45354 D10 -3.08916 -0.00003 0.00102 -0.00059 0.00043 -3.08873 D11 -1.00845 -0.00003 0.00106 -0.00070 0.00037 -1.00809 D12 1.10402 -0.00003 0.00101 -0.00066 0.00035 1.10438 D13 1.63113 -0.00000 0.00085 0.00030 0.00115 1.63228 D14 -0.53676 0.00001 0.00081 0.00031 0.00112 -0.53563 D15 -2.60403 0.00000 0.00076 0.00028 0.00104 -2.60299 D16 -3.02391 0.00000 0.00035 0.00033 0.00068 -3.02324 D17 -0.88929 -0.00000 0.00022 0.00033 0.00055 -0.88874 D18 1.19245 0.00000 0.00031 0.00030 0.00061 1.19306 D19 -0.88843 0.00002 0.00185 0.00005 0.00190 -0.88653 D20 -3.01975 0.00002 0.00181 0.00002 0.00182 -3.01793 D21 1.20799 0.00001 0.00182 0.00000 0.00182 1.20981 D22 -1.42733 -0.00001 -0.00017 -0.00001 -0.00018 -1.42752 D23 0.69059 -0.00000 -0.00018 0.00001 -0.00018 0.69042 D24 2.73338 -0.00001 -0.00020 -0.00001 -0.00021 2.73317 D25 1.70863 -0.00001 -0.00017 -0.00007 -0.00023 1.70840 D26 -2.45663 -0.00000 -0.00018 -0.00005 -0.00022 -2.45685 D27 -0.41384 -0.00000 -0.00020 -0.00007 -0.00026 -0.41410 D28 0.12980 -0.00000 0.00003 0.00003 0.00006 0.12986 D29 -2.99466 -0.00000 -0.00003 0.00004 0.00001 -2.99464 D30 -3.00625 -0.00000 0.00002 0.00009 0.00011 -3.00614 D31 0.15248 -0.00000 -0.00003 0.00009 0.00006 0.15253 D32 2.99374 0.00000 0.00008 0.00002 0.00010 2.99384 D33 -0.15505 0.00000 0.00001 0.00010 0.00011 -0.15494 D34 -0.15369 0.00000 0.00008 -0.00003 0.00005 -0.15364 D35 2.98070 0.00000 0.00002 0.00004 0.00006 2.98076 D36 3.09109 -0.00000 -0.00012 -0.00008 -0.00020 3.09089 D37 -0.04773 -0.00000 -0.00017 -0.00002 -0.00019 -0.04792 D38 -0.01841 -0.00000 -0.00010 -0.00010 -0.00020 -0.01861 D39 3.12595 -0.00000 -0.00015 -0.00004 -0.00019 3.12576 D40 -3.12392 -0.00000 -0.00011 0.00000 -0.00011 -3.12403 D41 0.01334 -0.00000 -0.00008 -0.00009 -0.00017 0.01317 D42 -0.01469 -0.00000 -0.00013 0.00002 -0.00011 -0.01480 D43 3.12257 -0.00000 -0.00010 -0.00008 -0.00018 3.12240 D44 -3.10644 0.00001 0.00021 0.00016 0.00037 -3.10607 D45 0.03230 0.00000 0.00026 0.00010 0.00036 0.03266 D46 -3.10902 -0.00000 -0.00017 -0.00004 -0.00021 -3.10923 D47 0.01375 -0.00000 -0.00011 -0.00004 -0.00016 0.01359 D48 -0.03689 0.00000 0.00009 -0.00001 0.00008 -0.03681 D49 3.11414 0.00000 0.00011 0.00001 0.00012 3.11426 D50 0.03738 -0.00000 -0.00003 0.00008 0.00005 0.03743 D51 -3.09128 -0.00000 -0.00003 0.00004 0.00002 -3.09127 D52 3.12158 0.00000 -0.00105 0.00013 -0.00092 3.12066 D53 1.00343 -0.00000 -0.00093 0.00011 -0.00082 1.00261 D54 -1.07809 -0.00000 -0.00104 0.00013 -0.00091 -1.07900 D55 -0.96949 0.00001 -0.00108 0.00007 -0.00101 -0.97051 D56 -3.08765 0.00000 -0.00096 0.00005 -0.00091 -3.08856 D57 1.11401 0.00000 -0.00108 0.00007 -0.00100 1.11301 D58 1.08849 0.00000 -0.00108 0.00014 -0.00093 1.08756 D59 -1.02966 -0.00000 -0.00096 0.00012 -0.00083 -1.03049 D60 -3.11119 -0.00000 -0.00107 0.00015 -0.00092 -3.11211 D61 -2.87091 -0.00002 -0.00080 -0.00028 -0.00108 -2.87199 D62 -0.78113 0.00000 -0.00063 -0.00020 -0.00083 -0.78196 D63 1.28654 0.00000 -0.00078 -0.00021 -0.00100 1.28554 D64 1.26198 -0.00002 -0.00087 -0.00020 -0.00107 1.26090 D65 -2.93143 -0.00000 -0.00071 -0.00012 -0.00082 -2.93226 D66 -0.86376 0.00000 -0.00086 -0.00013 -0.00099 -0.86475 D67 -0.80687 -0.00002 -0.00076 -0.00025 -0.00102 -0.80789 D68 1.28290 0.00000 -0.00059 -0.00017 -0.00076 1.28214 D69 -2.93261 0.00000 -0.00075 -0.00019 -0.00093 -2.93354 D70 0.97826 0.00000 -0.00024 0.00003 -0.00021 0.97805 D71 -1.07756 0.00000 -0.00030 0.00001 -0.00029 -1.07785 D72 3.05916 0.00001 -0.00025 0.00015 -0.00011 3.05905 D73 3.08081 -0.00001 -0.00044 0.00005 -0.00039 3.08042 D74 1.02499 -0.00001 -0.00051 0.00004 -0.00047 1.02453 D75 -1.12147 -0.00000 -0.00046 0.00017 -0.00029 -1.12176 D76 -1.12022 -0.00000 -0.00031 0.00006 -0.00025 -1.12047 D77 3.10715 -0.00000 -0.00037 0.00004 -0.00033 3.10682 D78 0.96068 0.00000 -0.00033 0.00018 -0.00015 0.96053 D79 -1.72521 -0.00001 0.00035 -0.00008 0.00027 -1.72494 D80 2.47590 -0.00001 0.00036 -0.00008 0.00028 2.47618 D81 0.38926 -0.00001 0.00037 -0.00010 0.00027 0.38953 D82 2.41832 0.00000 0.00013 -0.00009 0.00004 2.41836 D83 0.33624 0.00000 0.00015 -0.00009 0.00006 0.33630 D84 -1.75039 0.00000 0.00015 -0.00011 0.00004 -1.75035 D85 0.35665 -0.00000 0.00032 -0.00009 0.00024 0.35689 D86 -1.72543 -0.00000 0.00033 -0.00008 0.00025 -1.72518 D87 2.47112 -0.00000 0.00034 -0.00011 0.00023 2.47136 D88 1.00166 0.00000 0.00155 0.00013 0.00168 1.00334 D89 -2.12934 0.00000 0.00156 0.00016 0.00171 -2.12763 D90 3.10728 0.00000 0.00145 0.00013 0.00159 3.10887 D91 -0.02372 0.00000 0.00146 0.00016 0.00162 -0.02210 D92 -1.07198 0.00000 0.00149 0.00013 0.00162 -1.07035 D93 2.08021 0.00000 0.00149 0.00016 0.00166 2.08186 D94 -1.05072 -0.00000 -0.00152 0.00005 -0.00147 -1.05220 D95 2.07220 -0.00000 -0.00149 0.00008 -0.00141 2.07079 D96 3.13386 -0.00000 -0.00150 0.00007 -0.00143 3.13243 D97 -0.02640 -0.00000 -0.00146 0.00010 -0.00137 -0.02776 D98 1.03520 -0.00000 -0.00150 0.00008 -0.00143 1.03377 D99 -2.12506 -0.00000 -0.00147 0.00011 -0.00136 -2.12642 D100 -0.05683 -0.00000 -0.00006 -0.00007 -0.00013 -0.05697 D101 3.07547 -0.00000 -0.00008 -0.00009 -0.00017 3.07530 D102 3.10321 -0.00000 -0.00012 -0.00007 -0.00019 3.10302 D103 -0.04767 -0.00000 -0.00014 -0.00008 -0.00022 -0.04790 D104 0.01852 0.00000 0.00023 0.00003 0.00026 0.01878 D105 -3.11429 0.00000 0.00025 0.00004 0.00029 -3.11399 D106 -3.11865 0.00000 0.00020 0.00012 0.00033 -3.11833 D107 0.03173 0.00000 0.00022 0.00014 0.00036 0.03209 D108 0.05602 -0.00000 -0.00006 -0.00006 -0.00012 0.05591 D109 -3.09857 -0.00000 -0.00006 -0.00002 -0.00008 -3.09865 D110 -3.07868 -0.00000 0.00001 -0.00013 -0.00012 -3.07881 D111 0.04991 -0.00000 0.00000 -0.00009 -0.00009 0.04982 D112 3.10867 0.00000 0.00008 -0.00002 0.00006 3.10872 D113 -0.10252 0.00000 0.00006 0.00001 0.00007 -0.10245 D114 -0.04021 0.00000 0.00002 0.00005 0.00007 -0.04014 D115 3.03180 0.00000 -0.00001 0.00008 0.00008 3.03188 D116 3.10812 0.00000 -0.00004 0.00013 0.00009 3.10820 D117 -0.02364 0.00000 0.00007 -0.00003 0.00004 -0.02360 D118 -0.02094 0.00000 -0.00004 0.00009 0.00005 -0.02088 D119 3.13049 0.00000 0.00007 -0.00006 0.00001 3.13050 D120 0.02105 0.00000 0.00001 0.00006 0.00006 0.02111 D121 -3.10227 -0.00000 -0.00003 0.00003 0.00000 -3.10227 D122 -3.13126 0.00000 0.00000 0.00003 0.00003 -3.13123 D123 0.02860 -0.00000 -0.00003 -0.00000 -0.00003 0.02857 D124 3.13179 0.00000 -0.00001 -0.00003 -0.00004 3.13175 D125 0.05917 0.00000 0.00002 -0.00006 -0.00005 0.05912 D126 0.00082 0.00000 -0.00000 -0.00000 -0.00001 0.00081 D127 -3.07180 -0.00000 0.00002 -0.00003 -0.00001 -3.07182 D128 3.14156 -0.00000 0.00002 -0.00007 -0.00006 3.14151 D129 -0.01031 -0.00000 -0.00009 0.00009 -0.00001 -0.01031 D130 -0.01824 -0.00000 0.00005 -0.00004 0.00001 -0.01823 D131 3.11307 0.00000 -0.00006 0.00012 0.00006 3.11313 Item Value Threshold Converged? Maximum Force 0.000074 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.005476 0.010000 YES RMS Displacement 0.001066 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6044 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.613 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6136 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4794 -DE/DX = 0.0 ! ! R5 R(2,18) 1.4552 -DE/DX = 0.0 ! ! R6 R(3,33) 0.9714 -DE/DX = 0.0 ! ! R7 R(4,32) 0.9715 -DE/DX = 0.0 ! ! R8 R(5,15) 1.4158 -DE/DX = 0.0 ! ! R9 R(5,34) 0.9821 -DE/DX = 0.0 ! ! R10 R(6,16) 1.4309 -DE/DX = 0.0 ! ! R11 R(6,35) 0.9717 -DE/DX = 0.0 ! ! R12 R(7,17) 1.4194 -DE/DX = 0.0 ! ! R13 R(7,36) 0.9768 -DE/DX = 0.0 ! ! R14 R(9,22) 1.2182 -DE/DX = 0.0 ! ! R15 R(10,24) 1.2158 -DE/DX = 0.0 ! ! R16 R(11,19) 1.4746 -DE/DX = 0.0 ! ! R17 R(11,23) 1.3769 -DE/DX = 0.0 ! ! R18 R(11,26) 1.3897 -DE/DX = 0.0 ! ! R19 R(12,22) 1.4105 -DE/DX = 0.0 ! ! R20 R(12,24) 1.3857 -DE/DX = 0.0 ! ! R21 R(12,37) 1.0145 -DE/DX = 0.0 ! ! R22 R(13,22) 1.3856 -DE/DX = 0.0 ! ! R23 R(13,23) 1.3156 -DE/DX = 0.0 ! ! R24 R(14,25) 1.3019 -DE/DX = 0.0 ! ! R25 R(14,27) 1.3667 -DE/DX = 0.0 ! ! R26 R(15,16) 1.5395 -DE/DX = 0.0 ! ! R27 R(15,17) 1.5501 -DE/DX = 0.0 ! ! R28 R(15,38) 1.0989 -DE/DX = 0.0 ! ! R29 R(16,18) 1.5213 -DE/DX = 0.0 ! ! R30 R(16,39) 1.1018 -DE/DX = 0.0 ! ! R31 R(17,19) 1.5384 -DE/DX = 0.0 ! ! R32 R(17,40) 1.102 -DE/DX = 0.0 ! ! R33 R(18,41) 1.0949 -DE/DX = 0.0 ! ! R34 R(18,42) 1.0913 -DE/DX = 0.0 ! ! R35 R(19,43) 1.0896 -DE/DX = 0.0 ! ! R36 R(19,44) 1.0887 -DE/DX = 0.0 ! ! R37 R(20,28) 1.5081 -DE/DX = 0.0 ! ! R38 R(20,45) 1.0971 -DE/DX = 0.0 ! ! R39 R(20,46) 1.093 -DE/DX = 0.0 ! ! R40 R(20,47) 1.0976 -DE/DX = 0.0 ! ! R41 R(21,29) 1.5091 -DE/DX = 0.0 ! ! R42 R(21,48) 1.0974 -DE/DX = 0.0 ! ! R43 R(21,49) 1.0934 -DE/DX = 0.0 ! ! R44 R(21,50) 1.0973 -DE/DX = 0.0 ! ! R45 R(23,25) 1.4561 -DE/DX = 0.0 ! ! R46 R(24,25) 1.4976 -DE/DX = 0.0 ! ! R47 R(26,27) 1.4216 -DE/DX = 0.0 ! ! R48 R(26,30) 1.4052 -DE/DX = 0.0 ! ! R49 R(27,31) 1.4114 -DE/DX = 0.0 ! ! R50 R(28,29) 1.4269 -DE/DX = 0.0 ! ! R51 R(28,30) 1.391 -DE/DX = 0.0 ! ! R52 R(29,31) 1.382 -DE/DX = 0.0 ! ! R53 R(30,51) 1.0833 -DE/DX = 0.0 ! ! R54 R(31,52) 1.0858 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.1228 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.022 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.4131 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5416 -DE/DX = 0.0 ! ! A5 A(3,1,8) 114.8138 -DE/DX = 0.0 ! ! A6 A(4,1,8) 115.6252 -DE/DX = 0.0 ! ! A7 A(1,2,18) 119.1688 -DE/DX = 0.0 ! ! A8 A(1,3,33) 109.124 -DE/DX = 0.0 ! ! A9 A(1,4,32) 110.5831 -DE/DX = 0.0 ! ! A10 A(15,5,34) 109.8132 -DE/DX = 0.0 ! ! A11 A(16,6,35) 107.0325 -DE/DX = 0.0 ! ! A12 A(17,7,36) 106.2574 -DE/DX = 0.0 ! ! A13 A(19,11,23) 116.9544 -DE/DX = 0.0 ! ! A14 A(19,11,26) 122.2734 -DE/DX = 0.0 ! ! A15 A(23,11,26) 120.7714 -DE/DX = 0.0 ! ! A16 A(22,12,24) 127.9629 -DE/DX = 0.0 ! ! A17 A(22,12,37) 115.5222 -DE/DX = 0.0 ! ! A18 A(24,12,37) 116.4914 -DE/DX = 0.0 ! ! A19 A(22,13,23) 119.5108 -DE/DX = 0.0 ! ! A20 A(25,14,27) 118.2765 -DE/DX = 0.0 ! ! A21 A(5,15,16) 109.1271 -DE/DX = 0.0 ! ! A22 A(5,15,17) 113.3462 -DE/DX = 0.0 ! ! A23 A(5,15,38) 107.1819 -DE/DX = 0.0 ! ! A24 A(16,15,17) 110.9689 -DE/DX = 0.0 ! ! A25 A(16,15,38) 108.5298 -DE/DX = 0.0 ! ! A26 A(17,15,38) 107.5027 -DE/DX = 0.0 ! ! A27 A(6,16,15) 108.4921 -DE/DX = 0.0 ! ! A28 A(6,16,18) 110.0241 -DE/DX = 0.0 ! ! A29 A(6,16,39) 109.9442 -DE/DX = 0.0 ! ! A30 A(15,16,18) 111.567 -DE/DX = 0.0 ! ! A31 A(15,16,39) 108.427 -DE/DX = 0.0 ! ! A32 A(18,16,39) 108.366 -DE/DX = 0.0 ! ! A33 A(7,17,15) 111.9561 -DE/DX = 0.0 ! ! A34 A(7,17,19) 107.0828 -DE/DX = 0.0 ! ! A35 A(7,17,40) 110.6015 -DE/DX = 0.0 ! ! A36 A(15,17,19) 111.1916 -DE/DX = 0.0 ! ! A37 A(15,17,40) 107.7002 -DE/DX = 0.0 ! ! A38 A(19,17,40) 108.2703 -DE/DX = 0.0 ! ! A39 A(2,18,16) 105.7088 -DE/DX = 0.0 ! ! A40 A(2,18,41) 108.8055 -DE/DX = 0.0 ! ! A41 A(2,18,42) 110.0547 -DE/DX = 0.0 ! ! A42 A(16,18,41) 110.9471 -DE/DX = 0.0 ! ! A43 A(16,18,42) 110.8457 -DE/DX = 0.0 ! ! A44 A(41,18,42) 110.3601 -DE/DX = 0.0 ! ! A45 A(11,19,17) 113.1075 -DE/DX = 0.0 ! ! A46 A(11,19,43) 106.6443 -DE/DX = 0.0 ! ! A47 A(11,19,44) 108.5743 -DE/DX = 0.0 ! ! A48 A(17,19,43) 110.2453 -DE/DX = 0.0 ! ! A49 A(17,19,44) 109.3868 -DE/DX = 0.0 ! ! A50 A(43,19,44) 108.7648 -DE/DX = 0.0 ! ! A51 A(28,20,45) 111.3527 -DE/DX = 0.0 ! ! A52 A(28,20,46) 111.3674 -DE/DX = 0.0 ! ! A53 A(28,20,47) 111.2786 -DE/DX = 0.0 ! ! A54 A(45,20,46) 108.0238 -DE/DX = 0.0 ! ! A55 A(45,20,47) 106.6247 -DE/DX = 0.0 ! ! A56 A(46,20,47) 107.9875 -DE/DX = 0.0 ! ! A57 A(29,21,48) 111.7258 -DE/DX = 0.0 ! ! A58 A(29,21,49) 110.9016 -DE/DX = 0.0 ! ! A59 A(29,21,50) 111.6563 -DE/DX = 0.0 ! ! A60 A(48,21,49) 107.7589 -DE/DX = 0.0 ! ! A61 A(48,21,50) 106.7826 -DE/DX = 0.0 ! ! A62 A(49,21,50) 107.7986 -DE/DX = 0.0 ! ! A63 A(9,22,12) 119.7366 -DE/DX = 0.0 ! ! A64 A(9,22,13) 122.6263 -DE/DX = 0.0 ! ! A65 A(12,22,13) 117.6369 -DE/DX = 0.0 ! ! A66 A(11,23,13) 118.4633 -DE/DX = 0.0 ! ! A67 A(11,23,25) 116.2602 -DE/DX = 0.0 ! ! A68 A(13,23,25) 125.2684 -DE/DX = 0.0 ! ! A69 A(10,24,12) 122.8985 -DE/DX = 0.0 ! ! A70 A(10,24,25) 124.6272 -DE/DX = 0.0 ! ! A71 A(12,24,25) 112.4738 -DE/DX = 0.0 ! ! A72 A(14,25,23) 124.0687 -DE/DX = 0.0 ! ! A73 A(14,25,24) 118.867 -DE/DX = 0.0 ! ! A74 A(23,25,24) 117.0622 -DE/DX = 0.0 ! ! A75 A(11,26,27) 117.8392 -DE/DX = 0.0 ! ! A76 A(11,26,30) 123.1691 -DE/DX = 0.0 ! ! A77 A(27,26,30) 118.9905 -DE/DX = 0.0 ! ! A78 A(14,27,26) 122.1598 -DE/DX = 0.0 ! ! A79 A(14,27,31) 118.6537 -DE/DX = 0.0 ! ! A80 A(26,27,31) 119.1825 -DE/DX = 0.0 ! ! A81 A(20,28,29) 120.192 -DE/DX = 0.0 ! ! A82 A(20,28,30) 119.3035 -DE/DX = 0.0 ! ! A83 A(29,28,30) 120.5017 -DE/DX = 0.0 ! ! A84 A(21,29,28) 120.9196 -DE/DX = 0.0 ! ! A85 A(21,29,31) 120.6241 -DE/DX = 0.0 ! ! A86 A(28,29,31) 118.448 -DE/DX = 0.0 ! ! A87 A(26,30,28) 120.8757 -DE/DX = 0.0 ! ! A88 A(26,30,51) 119.9516 -DE/DX = 0.0 ! ! A89 A(28,30,51) 119.0546 -DE/DX = 0.0 ! ! A90 A(27,31,29) 121.9328 -DE/DX = 0.0 ! ! A91 A(27,31,52) 116.7549 -DE/DX = 0.0 ! ! A92 A(29,31,52) 121.3099 -DE/DX = 0.0 ! ! D1 D(3,1,2,18) -177.3485 -DE/DX = 0.0 ! ! D2 D(4,1,2,18) -70.2136 -DE/DX = 0.0 ! ! D3 D(8,1,2,18) 57.1108 -DE/DX = 0.0 ! ! D4 D(2,1,3,33) -117.23 -DE/DX = 0.0 ! ! D5 D(4,1,3,33) 138.473 -DE/DX = 0.0 ! ! D6 D(8,1,3,33) 10.7263 -DE/DX = 0.0 ! ! D7 D(2,1,4,32) 155.2504 -DE/DX = 0.0 ! ! D8 D(3,1,4,32) -101.1278 -DE/DX = 0.0 ! ! D9 D(8,1,4,32) 26.1209 -DE/DX = 0.0 ! ! D10 D(1,2,18,16) -176.9956 -DE/DX = 0.0 ! ! D11 D(1,2,18,41) -57.7801 -DE/DX = 0.0 ! ! D12 D(1,2,18,42) 63.2559 -DE/DX = 0.0 ! ! D13 D(34,5,15,16) 93.4569 -DE/DX = 0.0 ! ! D14 D(34,5,15,17) -30.7539 -DE/DX = 0.0 ! ! D15 D(34,5,15,38) -149.2001 -DE/DX = 0.0 ! ! D16 D(35,6,16,15) -173.2575 -DE/DX = 0.0 ! ! D17 D(35,6,16,18) -50.9524 -DE/DX = 0.0 ! ! D18 D(35,6,16,39) 68.3226 -DE/DX = 0.0 ! ! D19 D(36,7,17,15) -50.9031 -DE/DX = 0.0 ! ! D20 D(36,7,17,19) -173.019 -DE/DX = 0.0 ! ! D21 D(36,7,17,40) 69.2127 -DE/DX = 0.0 ! ! D22 D(23,11,19,17) -81.7801 -DE/DX = 0.0 ! ! D23 D(23,11,19,43) 39.5681 -DE/DX = 0.0 ! ! D24 D(23,11,19,44) 156.6113 -DE/DX = 0.0 ! ! D25 D(26,11,19,17) 97.8974 -DE/DX = 0.0 ! ! D26 D(26,11,19,43) -140.7543 -DE/DX = 0.0 ! ! D27 D(26,11,19,44) -23.7112 -DE/DX = 0.0 ! ! D28 D(19,11,23,13) 7.4372 -DE/DX = 0.0 ! ! D29 D(19,11,23,25) -171.5811 -DE/DX = 0.0 ! ! D30 D(26,11,23,13) -172.2455 -DE/DX = 0.0 ! ! D31 D(26,11,23,25) 8.7362 -DE/DX = 0.0 ! ! D32 D(19,11,26,27) 171.5286 -DE/DX = 0.0 ! ! D33 D(19,11,26,30) -8.8839 -DE/DX = 0.0 ! ! D34 D(23,11,26,27) -8.8059 -DE/DX = 0.0 ! ! D35 D(23,11,26,30) 170.7816 -DE/DX = 0.0 ! ! D36 D(24,12,22,9) 177.1062 -DE/DX = 0.0 ! ! D37 D(24,12,22,13) -2.7349 -DE/DX = 0.0 ! ! D38 D(37,12,22,9) -1.0551 -DE/DX = 0.0 ! ! D39 D(37,12,22,13) 179.1038 -DE/DX = 0.0 ! ! D40 D(22,12,24,10) -178.9876 -DE/DX = 0.0 ! ! D41 D(22,12,24,25) 0.7643 -DE/DX = 0.0 ! ! D42 D(37,12,24,10) -0.8416 -DE/DX = 0.0 ! ! D43 D(37,12,24,25) 178.9104 -DE/DX = 0.0 ! ! D44 D(23,13,22,9) -177.9858 -DE/DX = 0.0 ! ! D45 D(23,13,22,12) 1.8505 -DE/DX = 0.0 ! ! D46 D(22,13,23,11) -178.1338 -DE/DX = 0.0 ! ! D47 D(22,13,23,25) 0.7879 -DE/DX = 0.0 ! ! D48 D(27,14,25,23) -2.1139 -DE/DX = 0.0 ! ! D49 D(27,14,25,24) 178.4273 -DE/DX = 0.0 ! ! D50 D(25,14,27,26) 2.1417 -DE/DX = 0.0 ! ! D51 D(25,14,27,31) -177.1175 -DE/DX = 0.0 ! ! D52 D(5,15,16,6) 178.8536 -DE/DX = 0.0 ! ! D53 D(5,15,16,18) 57.4923 -DE/DX = 0.0 ! ! D54 D(5,15,16,39) -61.7701 -DE/DX = 0.0 ! ! D55 D(17,15,16,6) -55.548 -DE/DX = 0.0 ! ! D56 D(17,15,16,18) -176.9092 -DE/DX = 0.0 ! ! D57 D(17,15,16,39) 63.8284 -DE/DX = 0.0 ! ! D58 D(38,15,16,6) 62.3659 -DE/DX = 0.0 ! ! D59 D(38,15,16,18) -58.9953 -DE/DX = 0.0 ! ! D60 D(38,15,16,39) -178.2578 -DE/DX = 0.0 ! ! D61 D(5,15,17,7) -164.4909 -DE/DX = 0.0 ! ! D62 D(5,15,17,19) -44.7555 -DE/DX = 0.0 ! ! D63 D(5,15,17,40) 73.7133 -DE/DX = 0.0 ! ! D64 D(16,15,17,7) 72.3059 -DE/DX = 0.0 ! ! D65 D(16,15,17,19) -167.9588 -DE/DX = 0.0 ! ! D66 D(16,15,17,40) -49.4899 -DE/DX = 0.0 ! ! D67 D(38,15,17,7) -46.2304 -DE/DX = 0.0 ! ! D68 D(38,15,17,19) 73.505 -DE/DX = 0.0 ! ! D69 D(38,15,17,40) -168.0262 -DE/DX = 0.0 ! ! D70 D(6,16,18,2) 56.0501 -DE/DX = 0.0 ! ! D71 D(6,16,18,41) -61.7395 -DE/DX = 0.0 ! ! D72 D(6,16,18,42) 175.2769 -DE/DX = 0.0 ! ! D73 D(15,16,18,2) 176.5175 -DE/DX = 0.0 ! ! D74 D(15,16,18,41) 58.7279 -DE/DX = 0.0 ! ! D75 D(15,16,18,42) -64.2557 -DE/DX = 0.0 ! ! D76 D(39,16,18,2) -64.1839 -DE/DX = 0.0 ! ! D77 D(39,16,18,41) 178.0265 -DE/DX = 0.0 ! ! D78 D(39,16,18,42) 55.0429 -DE/DX = 0.0 ! ! D79 D(7,17,19,11) -98.8473 -DE/DX = 0.0 ! ! D80 D(7,17,19,43) 141.8585 -DE/DX = 0.0 ! ! D81 D(7,17,19,44) 22.3031 -DE/DX = 0.0 ! ! D82 D(15,17,19,11) 138.5596 -DE/DX = 0.0 ! ! D83 D(15,17,19,43) 19.2654 -DE/DX = 0.0 ! ! D84 D(15,17,19,44) -100.29 -DE/DX = 0.0 ! ! D85 D(40,17,19,11) 20.4346 -DE/DX = 0.0 ! ! D86 D(40,17,19,43) -98.8596 -DE/DX = 0.0 ! ! D87 D(40,17,19,44) 141.585 -DE/DX = 0.0 ! ! D88 D(45,20,28,29) 57.3909 -DE/DX = 0.0 ! ! D89 D(45,20,28,30) -122.0024 -DE/DX = 0.0 ! ! D90 D(46,20,28,29) 178.0341 -DE/DX = 0.0 ! ! D91 D(46,20,28,30) -1.3592 -DE/DX = 0.0 ! ! D92 D(47,20,28,29) -61.4197 -DE/DX = 0.0 ! ! D93 D(47,20,28,30) 119.187 -DE/DX = 0.0 ! ! D94 D(48,21,29,28) -60.202 -DE/DX = 0.0 ! ! D95 D(48,21,29,31) 118.7286 -DE/DX = 0.0 ! ! D96 D(49,21,29,28) 179.557 -DE/DX = 0.0 ! ! D97 D(49,21,29,31) -1.5124 -DE/DX = 0.0 ! ! D98 D(50,21,29,28) 59.3125 -DE/DX = 0.0 ! ! D99 D(50,21,29,31) -121.7569 -DE/DX = 0.0 ! ! D100 D(11,23,25,14) -3.2564 -DE/DX = 0.0 ! ! D101 D(11,23,25,24) 176.2115 -DE/DX = 0.0 ! ! D102 D(13,23,25,14) 177.8007 -DE/DX = 0.0 ! ! D103 D(13,23,25,24) -2.7315 -DE/DX = 0.0 ! ! D104 D(10,24,25,14) 1.0612 -DE/DX = 0.0 ! ! D105 D(10,24,25,23) -178.4354 -DE/DX = 0.0 ! ! D106 D(12,24,25,14) -178.6856 -DE/DX = 0.0 ! ! D107 D(12,24,25,23) 1.8178 -DE/DX = 0.0 ! ! D108 D(11,26,27,14) 3.2098 -DE/DX = 0.0 ! ! D109 D(11,26,27,31) -177.5349 -DE/DX = 0.0 ! ! D110 D(30,26,27,14) -176.3954 -DE/DX = 0.0 ! ! D111 D(30,26,27,31) 2.8599 -DE/DX = 0.0 ! ! D112 D(11,26,30,28) 178.1135 -DE/DX = 0.0 ! ! D113 D(11,26,30,51) -5.8737 -DE/DX = 0.0 ! ! D114 D(27,26,30,28) -2.3036 -DE/DX = 0.0 ! ! D115 D(27,26,30,51) 173.7093 -DE/DX = 0.0 ! ! D116 D(14,27,31,29) 178.082 -DE/DX = 0.0 ! ! D117 D(14,27,31,52) -1.3546 -DE/DX = 0.0 ! ! D118 D(26,27,31,29) -1.1996 -DE/DX = 0.0 ! ! D119 D(26,27,31,52) 179.3637 -DE/DX = 0.0 ! ! D120 D(20,28,29,21) 1.2062 -DE/DX = 0.0 ! ! D121 D(20,28,29,31) -177.7472 -DE/DX = 0.0 ! ! D122 D(30,28,29,21) -179.4079 -DE/DX = 0.0 ! ! D123 D(30,28,29,31) 1.6387 -DE/DX = 0.0 ! ! D124 D(20,28,30,26) 179.4381 -DE/DX = 0.0 ! ! D125 D(20,28,30,51) 3.39 -DE/DX = 0.0 ! ! D126 D(29,28,30,26) 0.0467 -DE/DX = 0.0 ! ! D127 D(29,28,30,51) -176.0013 -DE/DX = 0.0 ! ! D128 D(21,29,31,27) 179.9982 -DE/DX = 0.0 ! ! D129 D(21,29,31,52) -0.5906 -DE/DX = 0.0 ! ! D130 D(28,29,31,27) -1.0452 -DE/DX = 0.0 ! ! D131 D(28,29,31,52) 178.366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600370 -0.444466 -0.310971 2 8 0 5.030139 -0.583880 -0.609094 3 8 0 7.193236 -0.697565 -1.789594 4 8 0 6.731984 1.148344 -0.088867 5 8 0 1.636724 0.753332 1.519597 6 8 0 2.676082 -1.964158 -0.678873 7 8 0 0.097657 -2.293802 0.089196 8 8 0 7.193434 -1.289417 0.748765 9 8 0 0.287151 4.022729 0.358525 10 8 0 -4.100683 4.183985 -0.874847 11 7 0 -2.078830 0.087173 0.600624 12 7 0 -1.914117 4.066859 -0.216359 13 7 0 -0.850658 2.045028 0.493219 14 7 0 -4.316422 1.404505 -0.446504 15 6 0 1.599465 -0.537945 0.940295 16 6 0 2.708648 -0.646558 -0.121720 17 6 0 0.217927 -0.901705 0.338717 18 6 0 4.080846 -0.365852 0.472096 19 6 0 -0.924045 -0.513433 1.293564 20 6 0 -4.470297 -4.239362 0.188857 21 6 0 -6.870511 -2.767584 -0.727331 22 6 0 -0.752303 3.401202 0.226879 23 6 0 -1.994095 1.426366 0.292008 24 6 0 -3.161611 3.522530 -0.476427 25 6 0 -3.208211 2.048185 -0.217418 26 6 0 -3.206297 -0.650840 0.260750 27 6 0 -4.335932 0.054092 -0.237146 28 6 0 -4.440884 -2.736948 0.061333 29 6 0 -5.595638 -2.032617 -0.392995 30 6 0 -3.274034 -2.049443 0.378800 31 6 0 -5.514078 -0.661025 -0.541547 32 1 0 7.503804 1.353436 0.464406 33 1 0 7.742044 -1.499054 -1.779536 34 1 0 1.016451 1.349009 1.045273 35 1 0 3.447503 -2.044817 -1.264216 36 1 0 0.888874 -2.549062 -0.423639 37 1 0 -1.809517 5.061208 -0.388144 38 1 0 1.811349 -1.259489 1.741632 39 1 0 2.511694 0.099201 -0.908561 40 1 0 0.097602 -0.328611 -0.594844 41 1 0 4.305671 -1.063712 1.285271 42 1 0 4.147330 0.664164 0.826442 43 1 0 -0.576471 0.223381 2.017101 44 1 0 -1.263164 -1.398043 1.829924 45 1 0 -4.725601 -4.716356 -0.765581 46 1 0 -3.502881 -4.630434 0.514280 47 1 0 -5.227992 -4.562803 0.914150 48 1 0 -6.719428 -3.497230 -1.533040 49 1 0 -7.649246 -2.071042 -1.049865 50 1 0 -7.255327 -3.324430 0.136351 51 1 0 -2.391502 -2.611999 0.658585 52 1 0 -6.356039 -0.082212 -0.909049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161589 0.0594208 0.0485993 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.25491 -19.19792 -19.19774 -19.19589 -19.17238 Alpha occ. eigenvalues -- -19.14781 -19.14143 -19.13296 -19.12228 -19.12191 Alpha occ. eigenvalues -- -14.43414 -14.38333 -14.37702 -14.34036 -10.32272 Alpha occ. eigenvalues -- -10.31020 -10.30736 -10.27373 -10.26503 -10.25407 Alpha occ. eigenvalues -- -10.25374 -10.25297 -10.25194 -10.24612 -10.24275 Alpha occ. eigenvalues -- -10.23316 -10.22285 -10.21586 -10.21485 -10.20642 Alpha occ. eigenvalues -- -10.20395 -6.70017 -4.86401 -4.86388 -4.86228 Alpha occ. eigenvalues -- -1.10993 -1.06721 -1.05778 -1.04820 -1.04355 Alpha occ. eigenvalues -- -1.04109 -1.03635 -1.02232 -1.01470 -0.97077 Alpha occ. eigenvalues -- -0.96556 -0.94918 -0.90949 -0.88011 -0.80747 Alpha occ. eigenvalues -- -0.79711 -0.78857 -0.77792 -0.74213 -0.72973 Alpha occ. eigenvalues -- -0.71879 -0.68771 -0.67332 -0.65744 -0.63386 Alpha occ. eigenvalues -- -0.62806 -0.61308 -0.60783 -0.60243 -0.58151 Alpha occ. eigenvalues -- -0.56382 -0.56257 -0.54750 -0.53910 -0.52977 Alpha occ. eigenvalues -- -0.52904 -0.51564 -0.50220 -0.49339 -0.48840 Alpha occ. eigenvalues -- -0.47978 -0.47837 -0.47303 -0.46130 -0.45842 Alpha occ. eigenvalues -- -0.45676 -0.45355 -0.44522 -0.44341 -0.43699 Alpha occ. eigenvalues -- -0.43116 -0.42365 -0.42236 -0.42064 -0.41296 Alpha occ. eigenvalues -- -0.41168 -0.40928 -0.40453 -0.40172 -0.39724 Alpha occ. eigenvalues -- -0.39122 -0.37937 -0.37719 -0.37400 -0.36956 Alpha occ. eigenvalues -- -0.36865 -0.36053 -0.35415 -0.35173 -0.33325 Alpha occ. eigenvalues -- -0.33173 -0.32150 -0.30503 -0.30482 -0.30139 Alpha occ. eigenvalues -- -0.29354 -0.28847 -0.28339 -0.27955 -0.27607 Alpha occ. eigenvalues -- -0.26628 -0.26039 -0.25881 -0.23547 Alpha virt. eigenvalues -- -0.10839 -0.04339 -0.01574 0.01014 0.02160 Alpha virt. eigenvalues -- 0.03484 0.06060 0.06915 0.07481 0.08482 Alpha virt. eigenvalues -- 0.09419 0.09858 0.10333 0.10541 0.11335 Alpha virt. eigenvalues -- 0.11709 0.11783 0.12181 0.12371 0.13016 Alpha virt. eigenvalues -- 0.13236 0.13536 0.14150 0.14650 0.15109 Alpha virt. eigenvalues -- 0.15319 0.16413 0.16681 0.17294 0.18117 Alpha virt. eigenvalues -- 0.18813 0.19119 0.19580 0.19870 0.20520 Alpha virt. eigenvalues -- 0.21248 0.21954 0.22292 0.22628 0.22934 Alpha virt. eigenvalues -- 0.23710 0.24182 0.24548 0.25951 0.27443 Alpha virt. eigenvalues -- 0.27951 0.28570 0.29695 0.30050 0.30569 Alpha virt. eigenvalues -- 0.31078 0.32208 0.32547 0.34280 0.34853 Alpha virt. eigenvalues -- 0.35800 0.36749 0.37702 0.39170 0.39867 Alpha virt. eigenvalues -- 0.40299 0.42624 0.45169 0.46217 0.46841 Alpha virt. eigenvalues -- 0.48975 0.49412 0.49527 0.50546 0.51164 Alpha virt. eigenvalues -- 0.51466 0.52440 0.52776 0.53196 0.54273 Alpha virt. eigenvalues -- 0.54542 0.55629 0.56174 0.56459 0.57674 Alpha virt. eigenvalues -- 0.58047 0.58116 0.58610 0.58965 0.59866 Alpha virt. eigenvalues -- 0.60004 0.60718 0.61915 0.62021 0.62922 Alpha virt. eigenvalues -- 0.63661 0.63843 0.64305 0.65144 0.65512 Alpha virt. eigenvalues -- 0.66521 0.67565 0.68945 0.69507 0.70411 Alpha virt. eigenvalues -- 0.71813 0.71866 0.72952 0.73489 0.74622 Alpha virt. eigenvalues -- 0.75171 0.75684 0.75969 0.76233 0.76623 Alpha virt. eigenvalues -- 0.76712 0.77482 0.78370 0.79330 0.79920 Alpha virt. eigenvalues -- 0.80483 0.80734 0.81459 0.82344 0.82638 Alpha virt. eigenvalues -- 0.83183 0.83720 0.84103 0.84426 0.85861 Alpha virt. eigenvalues -- 0.86277 0.86909 0.87100 0.87643 0.88034 Alpha virt. eigenvalues -- 0.88887 0.88994 0.89239 0.89479 0.89644 Alpha virt. eigenvalues -- 0.90765 0.91642 0.92036 0.92416 0.92898 Alpha virt. eigenvalues -- 0.93066 0.93921 0.94449 0.95100 0.95656 Alpha virt. eigenvalues -- 0.96507 0.97715 0.98291 0.98403 0.99062 Alpha virt. eigenvalues -- 0.99518 1.00498 1.01038 1.01902 1.03061 Alpha virt. eigenvalues -- 1.04071 1.04608 1.04890 1.05783 1.06156 Alpha virt. eigenvalues -- 1.07438 1.07568 1.08590 1.08719 1.09596 Alpha virt. eigenvalues -- 1.10904 1.11124 1.11926 1.13459 1.13812 Alpha virt. eigenvalues -- 1.14225 1.16577 1.16889 1.17747 1.18754 Alpha virt. eigenvalues -- 1.19465 1.20915 1.21085 1.21757 1.22603 Alpha virt. eigenvalues -- 1.23403 1.24290 1.25354 1.25684 1.26438 Alpha virt. eigenvalues -- 1.28560 1.30817 1.31449 1.33425 1.33925 Alpha virt. eigenvalues -- 1.35131 1.35267 1.36737 1.36858 1.38509 Alpha virt. eigenvalues -- 1.39344 1.39681 1.40541 1.41102 1.41342 Alpha virt. eigenvalues -- 1.42244 1.42829 1.43091 1.45156 1.46045 Alpha virt. eigenvalues -- 1.47295 1.47919 1.48304 1.49571 1.51667 Alpha virt. eigenvalues -- 1.53935 1.55543 1.56766 1.58430 1.59015 Alpha virt. eigenvalues -- 1.60932 1.62535 1.63488 1.63927 1.65750 Alpha virt. eigenvalues -- 1.66016 1.67976 1.69867 1.70569 1.70808 Alpha virt. eigenvalues -- 1.72196 1.72376 1.72967 1.73311 1.73708 Alpha virt. eigenvalues -- 1.74151 1.74804 1.75344 1.75371 1.76466 Alpha virt. eigenvalues -- 1.78187 1.78541 1.79943 1.80161 1.80350 Alpha virt. eigenvalues -- 1.81107 1.81201 1.81482 1.82532 1.82889 Alpha virt. eigenvalues -- 1.83918 1.84112 1.85635 1.85989 1.86426 Alpha virt. eigenvalues -- 1.86822 1.87081 1.87610 1.88735 1.89119 Alpha virt. eigenvalues -- 1.89732 1.90986 1.91365 1.92727 1.92774 Alpha virt. eigenvalues -- 1.93559 1.95455 1.95965 1.96269 1.96954 Alpha virt. eigenvalues -- 1.98113 1.98565 1.99085 1.99847 2.01394 Alpha virt. eigenvalues -- 2.02590 2.03242 2.04246 2.04959 2.07003 Alpha virt. eigenvalues -- 2.07699 2.09345 2.10030 2.11180 2.11892 Alpha virt. eigenvalues -- 2.12669 2.13287 2.13991 2.17361 2.18238 Alpha virt. eigenvalues -- 2.19831 2.20211 2.20946 2.21655 2.22077 Alpha virt. eigenvalues -- 2.23626 2.24023 2.24831 2.26257 2.26559 Alpha virt. eigenvalues -- 2.27509 2.28728 2.29577 2.30216 2.31370 Alpha virt. eigenvalues -- 2.32442 2.32528 2.34187 2.35188 2.35592 Alpha virt. eigenvalues -- 2.37223 2.38226 2.39648 2.40126 2.41938 Alpha virt. eigenvalues -- 2.42635 2.43140 2.43490 2.44640 2.46419 Alpha virt. eigenvalues -- 2.48066 2.49283 2.52889 2.53928 2.55052 Alpha virt. eigenvalues -- 2.56443 2.57490 2.58587 2.59765 2.60223 Alpha virt. eigenvalues -- 2.60842 2.63361 2.63928 2.64837 2.66033 Alpha virt. eigenvalues -- 2.66584 2.67881 2.68907 2.69371 2.70206 Alpha virt. eigenvalues -- 2.70799 2.72400 2.73816 2.74409 2.74740 Alpha virt. eigenvalues -- 2.78822 2.80631 2.81822 2.82847 2.84588 Alpha virt. eigenvalues -- 2.90203 2.90897 2.93922 2.95082 2.96606 Alpha virt. eigenvalues -- 2.97262 2.98218 2.99177 3.01132 3.03523 Alpha virt. eigenvalues -- 3.06140 3.09334 3.22142 3.35285 3.45623 Alpha virt. eigenvalues -- 3.49298 3.50847 3.66865 3.73487 3.80040 Alpha virt. eigenvalues -- 3.86602 3.88071 3.95213 3.95908 3.99026 Alpha virt. eigenvalues -- 4.02914 4.05956 4.09209 4.10975 4.12188 Alpha virt. eigenvalues -- 4.18547 4.19373 4.23361 4.25609 4.26496 Alpha virt. eigenvalues -- 4.27293 4.32833 4.37289 4.41034 4.48239 Alpha virt. eigenvalues -- 4.52989 4.57692 4.60409 4.65291 4.73041 Alpha virt. eigenvalues -- 4.78906 4.88411 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.122119 2 O -0.533464 3 O -0.622234 4 O -0.633102 5 O -0.660220 6 O -0.666123 7 O -0.661553 8 O -0.557583 9 O -0.489808 10 O -0.469093 11 N -0.590113 12 N -0.685015 13 N -0.655425 14 N -0.516905 15 C 0.106396 16 C 0.103269 17 C 0.117231 18 C -0.053146 19 C -0.195984 20 C -0.538566 21 C -0.537154 22 C 0.718045 23 C 0.577685 24 C 0.621545 25 C 0.178458 26 C 0.370776 27 C 0.258325 28 C 0.134506 29 C 0.142683 30 C -0.259962 31 C -0.230131 32 H 0.443899 33 H 0.445168 34 H 0.441494 35 H 0.423151 36 H 0.431013 37 H 0.352594 38 H 0.142531 39 H 0.142437 40 H 0.135857 41 H 0.175019 42 H 0.198282 43 H 0.215946 44 H 0.185478 45 H 0.172376 46 H 0.173002 47 H 0.171762 48 H 0.167867 49 H 0.169285 50 H 0.167007 51 H 0.189436 52 H 0.160940 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.122119 2 O -0.533464 3 O -0.177066 4 O -0.189203 5 O -0.218726 6 O -0.242972 7 O -0.230540 8 O -0.557583 9 O -0.489808 10 O -0.469093 11 N -0.590113 12 N -0.332421 13 N -0.655425 14 N -0.516905 15 C 0.248927 16 C 0.245706 17 C 0.253089 18 C 0.320155 19 C 0.205440 20 C -0.021426 21 C -0.032995 22 C 0.718045 23 C 0.577685 24 C 0.621545 25 C 0.178458 26 C 0.370776 27 C 0.258325 28 C 0.134506 29 C 0.142683 30 C -0.070526 31 C -0.069191 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 51 H 0.000000 52 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 20389.0392 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2874 Y= -6.4589 Z= -0.8981 Tot= 6.6469 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C17H21N4O9P1\MILO\21-Oct-2006\ 0\\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\FMN_3361\\0,1\P,-3.3054232237,0. 2539846979,-5.7331328666\O,-2.1598852866,0.2993418763,-4.6108023475\O, -2.4059537451,-0.010132633,-7.0457909282\O,-3.9902393341,-1.1725826709 ,-5.4174935461\O,-2.3091618584,-0.2134900347,-0.421597262\O,-0.4166964 242,1.5971847583,-2.9589800667\O,0.5056226316,2.1892956328,-0.47994780 21\O,-4.234466736,1.4005848437,-5.8374981885\O,-1.5456155653,-3.670507 8868,0.7292373907\O,1.8181676128,-4.1970820202,3.763703256\N,0.6612955 754,0.1387341139,2.0575036862\N,0.1176009984,-3.8853031058,2.267286102 6\N,-0.4752688278,-1.7523659516,1.3610139262\N,2.3654808797,-1.4335321 538,3.6267044921\C,-1.4794690775,0.8081658516,-0.9433274197\C,-1.23363 47187,0.5433353884,-2.4397864078\C,-0.1392699885,0.9610717196,-0.17955 27296\C,-2.5397423146,0.4661217718,-3.2159698468\C,-0.3596072224,0.926 8025777,1.3425722305\C,3.5026034289,4.0966002445,2.9901594914\C,5.1521 302728,2.4243821484,4.7927417895\C,-0.6934978945,-3.1199807879,1.40370 46958\C,0.4884646198,-1.2269776778,2.0861766329\C,1.1649660563,-3.4487 573377,3.0626636768\C,1.3926075504,-1.9727891304,2.9502031216\C,1.7576 795765,0.7297615074,2.6739364475\C,2.5829641052,-0.0912156572,3.489906 41\C,3.1736847223,2.6385566318,3.1909003427\C,3.9789340965,1.833020918 3,4.0503405873\C,2.0868387341,2.087204431,2.5202551991\C,3.6734277771, 0.490635662,4.171389667\H,-4.9098302127,-1.1867530805,-5.7305952206\H, -2.4990133199,0.7430612351,-7.6521863288\H,-1.7556907351,-0.9282857193 ,-0.0378125276\H,-0.364533434,1.4693480628,-3.9208320542\H,0.537850556 7,2.2500860317,-1.4543435536\H,-0.0789035116,-4.8804380766,2.283842256 8\H,-2.0277027423,1.7551471897,-0.8417010648\H,-0.711725255,-0.4217131 154,-2.5415612584\H,0.5025091978,0.1086099859,-0.4550158466\H,-3.11096 33372,1.3946606243,-3.1143272505\H,-3.1375047941,-0.3853820259,-2.8865 227335\H,-1.322776554,0.4729788341,1.5739967257\H,-0.3487402113,1.9432 857507,1.7322668471\H,4.5242034106,4.2272736287,2.6121207919\H,2.81663 934,4.5654919088,2.2800003304\H,3.4440078253,4.6519233592,3.9351187182 \H,5.9004098114,2.8392934184,4.1054988432\H,5.6469913312,1.6670667273, 5.4069192954\H,4.8416778216,3.2426466648,5.4546855909\H,1.5309777339,2 .7030224493,1.8235493602\H,4.2710563567,-0.1703491338,4.7918072537\\Ve rsion=IA64L-G03RevC.02\State=1-A\HF=-1897.9402804\RMSD=3.799e-09\RMSF= 1.996e-05\Dipole=1.256716,2.2789447,-0.2566275\PG=C01 [X(C17H21N4O9P1) ]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 2 hours 42 minutes 30.7 seconds. File lengths (MBytes): RWF= 177 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 21:40:40 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-32394.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 8194. 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 21-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 ------------------------------------------------- -------- FMN_3361 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-3.3054232237,0.2539846979,-5.7331328666 O,0,-2.1598852866,0.2993418763,-4.6108023475 O,0,-2.4059537451,-0.010132633,-7.0457909282 O,0,-3.9902393341,-1.1725826709,-5.4174935461 O,0,-2.3091618584,-0.2134900347,-0.421597262 O,0,-0.4166964242,1.5971847583,-2.9589800667 O,0,0.5056226316,2.1892956328,-0.4799478021 O,0,-4.234466736,1.4005848437,-5.8374981885 O,0,-1.5456155653,-3.6705078868,0.7292373907 O,0,1.8181676128,-4.1970820202,3.763703256 N,0,0.6612955754,0.1387341139,2.0575036862 N,0,0.1176009984,-3.8853031058,2.2672861026 N,0,-0.4752688278,-1.7523659516,1.3610139262 N,0,2.3654808797,-1.4335321538,3.6267044921 C,0,-1.4794690775,0.8081658516,-0.9433274197 C,0,-1.2336347187,0.5433353884,-2.4397864078 C,0,-0.1392699885,0.9610717196,-0.1795527296 C,0,-2.5397423146,0.4661217718,-3.2159698468 C,0,-0.3596072224,0.9268025777,1.3425722305 C,0,3.5026034289,4.0966002445,2.9901594914 C,0,5.1521302728,2.4243821484,4.7927417895 C,0,-0.6934978945,-3.1199807879,1.4037046958 C,0,0.4884646198,-1.2269776778,2.0861766329 C,0,1.1649660563,-3.4487573377,3.0626636768 C,0,1.3926075504,-1.9727891304,2.9502031216 C,0,1.7576795765,0.7297615074,2.6739364475 C,0,2.5829641052,-0.0912156572,3.48990641 C,0,3.1736847223,2.6385566318,3.1909003427 C,0,3.9789340965,1.8330209183,4.0503405873 C,0,2.0868387341,2.087204431,2.5202551991 C,0,3.6734277771,0.490635662,4.171389667 H,0,-4.9098302127,-1.1867530805,-5.7305952206 H,0,-2.4990133199,0.7430612351,-7.6521863288 H,0,-1.7556907351,-0.9282857193,-0.0378125276 H,0,-0.364533434,1.4693480628,-3.9208320542 H,0,0.5378505567,2.2500860317,-1.4543435536 H,0,-0.0789035116,-4.8804380766,2.2838422568 H,0,-2.0277027423,1.7551471897,-0.8417010648 H,0,-0.711725255,-0.4217131154,-2.5415612584 H,0,0.5025091978,0.1086099859,-0.4550158466 H,0,-3.1109633372,1.3946606243,-3.1143272505 H,0,-3.1375047941,-0.3853820259,-2.8865227335 H,0,-1.322776554,0.4729788341,1.5739967257 H,0,-0.3487402113,1.9432857507,1.7322668471 H,0,4.5242034106,4.2272736287,2.6121207919 H,0,2.81663934,4.5654919088,2.2800003304 H,0,3.4440078253,4.6519233592,3.9351187182 H,0,5.9004098114,2.8392934184,4.1054988432 H,0,5.6469913312,1.6670667273,5.4069192954 H,0,4.8416778216,3.2426466648,5.4546855909 H,0,1.5309777339,2.7030224493,1.8235493602 H,0,4.2710563567,-0.1703491338,4.7918072537 Recover connectivity data from disk. Framework group C1[X(C17H21N4O9P)] Deg. of freedom 150 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 6.600370 -0.444466 -0.310971 2 8 0 5.030139 -0.583880 -0.609094 3 8 0 7.193236 -0.697565 -1.789594 4 8 0 6.731984 1.148344 -0.088867 5 8 0 1.636724 0.753332 1.519597 6 8 0 2.676082 -1.964158 -0.678873 7 8 0 0.097657 -2.293802 0.089196 8 8 0 7.193434 -1.289417 0.748765 9 8 0 0.287151 4.022729 0.358525 10 8 0 -4.100683 4.183985 -0.874847 11 7 0 -2.078830 0.087173 0.600624 12 7 0 -1.914117 4.066859 -0.216359 13 7 0 -0.850658 2.045028 0.493219 14 7 0 -4.316422 1.404505 -0.446504 15 6 0 1.599465 -0.537945 0.940295 16 6 0 2.708648 -0.646558 -0.121720 17 6 0 0.217927 -0.901705 0.338717 18 6 0 4.080846 -0.365852 0.472096 19 6 0 -0.924045 -0.513433 1.293564 20 6 0 -4.470297 -4.239362 0.188857 21 6 0 -6.870511 -2.767584 -0.727331 22 6 0 -0.752303 3.401202 0.226879 23 6 0 -1.994095 1.426366 0.292008 24 6 0 -3.161611 3.522530 -0.476427 25 6 0 -3.208211 2.048185 -0.217418 26 6 0 -3.206297 -0.650840 0.260750 27 6 0 -4.335932 0.054092 -0.237146 28 6 0 -4.440884 -2.736948 0.061333 29 6 0 -5.595638 -2.032617 -0.392995 30 6 0 -3.274034 -2.049443 0.378800 31 6 0 -5.514078 -0.661025 -0.541547 32 1 0 7.503804 1.353436 0.464406 33 1 0 7.742044 -1.499054 -1.779536 34 1 0 1.016451 1.349009 1.045273 35 1 0 3.447503 -2.044817 -1.264216 36 1 0 0.888874 -2.549062 -0.423639 37 1 0 -1.809517 5.061208 -0.388144 38 1 0 1.811349 -1.259489 1.741632 39 1 0 2.511694 0.099201 -0.908561 40 1 0 0.097602 -0.328611 -0.594844 41 1 0 4.305671 -1.063712 1.285271 42 1 0 4.147330 0.664164 0.826442 43 1 0 -0.576471 0.223381 2.017101 44 1 0 -1.263164 -1.398043 1.829924 45 1 0 -4.725601 -4.716356 -0.765581 46 1 0 -3.502881 -4.630434 0.514280 47 1 0 -5.227992 -4.562803 0.914150 48 1 0 -6.719428 -3.497230 -1.533040 49 1 0 -7.649246 -2.071042 -1.049865 50 1 0 -7.255327 -3.324430 0.136351 51 1 0 -2.391502 -2.611999 0.658585 52 1 0 -6.356039 -0.082212 -0.909049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2161589 0.0594208 0.0485993 394 basis functions, 609 primitive gaussians, 394 cartesian basis functions 119 alpha electrons 119 beta electrons nuclear repulsion energy 3321.0563177121 Hartrees. NAtoms= 52 NActive= 52 NUniq= 52 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) (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) SCF Done: E(RPBE+HF-PBE) = -1886.08338147 A.U. after 13 cycles Convg = 0.4320D-08 -V/T = 2.0086 S**2 = 0.0000 NROrb= 394 NOA= 119 NOB= 119 NVA= 275 NVB= 275 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 P Isotropic = 431.7624 Anisotropy = 186.3702 XX= 401.6213 YX= -22.9058 ZX= 50.7201 XY= -42.1598 YY= 426.4509 ZY= -83.0765 XZ= 41.7462 YZ= -89.2355 ZZ= 467.2152 Eigenvalues: 357.9094 381.3687 556.0092 2 O Isotropic = 277.0949 Anisotropy = 104.1566 XX= 327.6767 YX= 9.5045 ZX= 30.8327 XY= 13.4183 YY= 254.4628 ZY= -14.3210 XZ= 53.9861 YZ= -11.1235 ZZ= 249.1453 Eigenvalues: 222.3376 262.4146 346.5326 3 O Isotropic = 258.2936 Anisotropy = 107.4455 XX= 232.8390 YX= -9.4818 ZX= -18.2399 XY= -3.5060 YY= 222.1753 ZY= -3.4189 XZ= -40.7944 YZ= 21.0341 ZZ= 319.8664 Eigenvalues: 218.6487 226.3082 329.9239 4 O Isotropic = 262.7021 Anisotropy = 96.3946 XX= 229.5310 YX= -5.9940 ZX= 4.6217 XY= 18.5343 YY= 326.4636 ZY= 7.9100 XZ= 3.6308 YZ= -14.5344 ZZ= 232.1117 Eigenvalues: 226.0078 235.1334 326.9652 5 O Isotropic = 313.4973 Anisotropy = 52.5786 XX= 340.7932 YX= -19.0443 ZX= 19.9894 XY= 0.8681 YY= 307.9708 ZY= 3.5510 XZ= 12.1421 YZ= -18.9969 ZZ= 291.7278 Eigenvalues: 285.7926 306.1495 348.5497 6 O Isotropic = 321.9496 Anisotropy = 41.8758 XX= 337.6202 YX= -19.4326 ZX= -24.2177 XY= 1.0737 YY= 325.7665 ZY= 11.8093 XZ= -15.1995 YZ= -8.4826 ZZ= 302.4622 Eigenvalues: 293.4694 322.5126 349.8668 7 O Isotropic = 301.5660 Anisotropy = 69.8206 XX= 325.3720 YX= -9.9928 ZX= -28.5431 XY= 1.9949 YY= 288.9087 ZY= 7.5290 XZ= -36.5704 YZ= 31.9548 ZZ= 290.4172 Eigenvalues: 261.9731 294.6118 348.1130 8 O Isotropic = 204.6864 Anisotropy = 83.6899 XX= 181.5142 YX= -21.6899 ZX= 21.8411 XY= -14.4351 YY= 223.1392 ZY= -42.1671 XZ= 22.1173 YZ= -25.0552 ZZ= 209.4058 Eigenvalues: 169.4246 184.1549 260.4797 9 O Isotropic = -57.0698 Anisotropy = 537.6699 XX= -252.3582 YX= -123.4069 ZX= -116.1322 XY= -90.1783 YY= -169.4233 ZY= 82.1637 XZ= -130.0139 YZ= 75.8640 ZZ= 250.5722 Eigenvalues: -331.8655 -140.7205 301.3768 10 O Isotropic = -81.9691 Anisotropy = 670.6541 XX= -308.4285 YX= 94.9128 ZX= -215.7332 XY= 76.6941 YY= -214.0839 ZY= 131.0930 XZ= -210.0212 YZ= 142.9232 ZZ= 276.6049 Eigenvalues: -447.5811 -163.4599 365.1336 11 N Isotropic = 131.7452 Anisotropy = 134.1352 XX= 87.1141 YX= -3.5297 ZX= -61.7486 XY= -7.3735 YY= 107.8169 ZY= 22.0672 XZ= -30.9990 YZ= 20.8723 ZZ= 200.3048 Eigenvalues: 70.4131 103.6540 221.1687 12 N Isotropic = 126.9272 Anisotropy = 55.3919 XX= 157.4781 YX= 18.4165 ZX= -5.3250 XY= 6.0350 YY= 66.6923 ZY= 19.8042 XZ= 2.0168 YZ= 31.3677 ZZ= 156.6112 Eigenvalues: 58.4087 158.5179 163.8551 13 N Isotropic = 83.0653 Anisotropy = 224.2820 XX= 32.3829 YX= -62.2053 ZX= -42.5979 XY= -41.6342 YY= 1.5171 ZY= 37.6349 XZ= -23.4933 YZ= 46.7270 ZZ= 215.2957 Eigenvalues: -38.0774 54.6865 232.5866 14 N Isotropic = -71.7123 Anisotropy = 552.8468 XX= -113.4020 YX= -155.9985 ZX= -104.0929 XY= -168.6912 YY= -355.3930 ZY= 57.5110 XZ= -103.1908 YZ= 60.4889 ZZ= 253.6583 Eigenvalues: -436.9311 -75.0580 296.8523 15 C Isotropic = 139.7390 Anisotropy = 39.6676 XX= 134.8596 YX= 3.5106 ZX= -1.6749 XY= 1.3172 YY= 161.7271 ZY= 18.1499 XZ= -2.7224 YZ= 9.4181 ZZ= 122.6303 Eigenvalues: 117.7901 135.2429 166.1841 16 C Isotropic = 135.0276 Anisotropy = 32.0059 XX= 134.7349 YX= -9.7837 ZX= -8.4605 XY= 1.1679 YY= 143.5103 ZY= 10.8685 XZ= -7.8120 YZ= 21.5282 ZZ= 126.8378 Eigenvalues: 115.6847 133.0333 156.3649 17 C Isotropic = 134.3411 Anisotropy = 23.7146 XX= 138.4729 YX= -0.6777 ZX= 0.6178 XY= -0.2825 YY= 144.8217 ZY= 8.8996 XZ= 4.9087 YZ= 16.4713 ZZ= 119.7286 Eigenvalues: 114.1258 138.7466 150.1508 18 C Isotropic = 141.2718 Anisotropy = 56.7894 XX= 161.1954 YX= 2.2986 ZX= -22.7106 XY= 0.0977 YY= 117.6730 ZY= 9.2226 XZ= -26.6303 YZ= 1.9230 ZZ= 144.9469 Eigenvalues: 115.2858 129.3982 179.1314 19 C Isotropic = 157.0875 Anisotropy = 30.8054 XX= 168.6699 YX= -15.7912 ZX= -4.8020 XY= -17.3810 YY= 144.9241 ZY= -4.0696 XZ= -5.4715 YZ= -3.3560 ZZ= 157.6686 Eigenvalues: 134.9800 158.6581 177.6245 20 C Isotropic = 183.1816 Anisotropy = 28.4836 XX= 176.5249 YX= -2.9886 ZX= 1.5557 XY= -1.3123 YY= 201.6649 ZY= -3.1288 XZ= 0.6137 YZ= -3.0176 ZZ= 171.3549 Eigenvalues: 170.9094 176.4647 202.1706 21 C Isotropic = 184.8859 Anisotropy = 28.0108 XX= 198.2319 YX= 9.1598 ZX= 7.0473 XY= 7.7088 YY= 181.4920 ZY= 1.0655 XZ= 7.2015 YZ= 2.1824 ZZ= 174.9338 Eigenvalues: 172.8406 178.2574 203.5598 22 C Isotropic = 71.9811 Anisotropy = 67.1770 XX= 80.1214 YX= 53.4491 ZX= -21.1351 XY= 50.0493 YY= 32.7456 ZY= 31.2800 XZ= -23.6361 YZ= 32.7384 ZZ= 103.0764 Eigenvalues: -13.5439 112.7215 116.7658 23 C Isotropic = 76.2190 Anisotropy = 117.0977 XX= 68.3824 YX= -21.2100 ZX= -23.2821 XY= 27.7038 YY= 22.5331 ZY= 42.9185 XZ= -28.7214 YZ= 26.6189 ZZ= 137.7416 Eigenvalues: 10.9342 63.4388 154.2842 24 C Isotropic = 66.3678 Anisotropy = 80.3726 XX= 61.4985 YX= -57.8121 ZX= -6.3187 XY= -47.1179 YY= 20.4729 ZY= 4.6083 XZ= -8.3393 YZ= 2.1800 ZZ= 117.1322 Eigenvalues: -15.3602 94.5142 119.9496 25 C Isotropic = 81.4637 Anisotropy = 117.4741 XX= 82.9221 YX= -7.1765 ZX= -23.0409 XY= 13.3225 YY= 15.0045 ZY= 30.5313 XZ= -22.0466 YZ= 33.5470 ZZ= 146.4646 Eigenvalues: 6.7227 77.8888 159.7798 26 C Isotropic = 89.2076 Anisotropy = 127.7978 XX= 49.4515 YX= -2.6386 ZX= -48.3273 XY= -14.4282 YY= 58.4235 ZY= 7.3127 XZ= -33.8946 YZ= 9.9358 ZZ= 159.7479 Eigenvalues: 34.5548 58.6619 174.4062 27 C Isotropic = 85.8584 Anisotropy = 135.7790 XX= 62.3814 YX= -8.9845 ZX= -37.9394 XY= -11.2328 YY= 35.7532 ZY= 19.4662 XZ= -42.6184 YZ= 12.2745 ZZ= 159.4406 Eigenvalues: 32.2832 48.9142 176.3777 28 C Isotropic = 74.9205 Anisotropy = 169.3933 XX= 58.3523 YX= -2.4208 ZX= -42.4621 XY= 1.5261 YY= -4.9319 ZY= 18.5658 XZ= -45.1286 YZ= 17.3046 ZZ= 171.3411 Eigenvalues: -7.0219 43.9341 187.8493 29 C Isotropic = 85.9530 Anisotropy = 153.4910 XX= 30.6645 YX= -21.7240 ZX= -49.8033 XY= -24.4173 YY= 56.6326 ZY= 7.6636 XZ= -50.3447 YZ= 8.1533 ZZ= 170.5618 Eigenvalues: 6.7427 62.8360 188.2803 30 C Isotropic = 99.2732 Anisotropy = 113.8213 XX= 70.1513 YX= 34.2144 ZX= -35.8246 XY= 22.1181 YY= 65.1024 ZY= 15.2664 XZ= -36.3764 YZ= 12.6106 ZZ= 162.5658 Eigenvalues: 29.9754 92.6901 175.1540 31 C Isotropic = 85.2706 Anisotropy = 120.4790 XX= 33.9808 YX= 19.3040 ZX= -47.9582 XY= 14.7143 YY= 75.2303 ZY= 16.5939 XZ= -48.0107 YZ= 18.7638 ZZ= 146.6008 Eigenvalues: 8.8842 81.3377 165.5900 32 H Isotropic = 29.2137 Anisotropy = 18.7010 XX= 32.6836 YX= 6.5685 ZX= 6.7725 XY= 6.4969 YY= 28.3160 ZY= 4.3594 XZ= 6.4026 YZ= 4.8454 ZZ= 26.6415 Eigenvalues: 22.3404 23.6196 41.6810 33 H Isotropic = 29.2018 Anisotropy = 18.0630 XX= 30.2028 YX= -8.1124 ZX= -4.2134 XY= -8.1293 YY= 31.9073 ZY= 3.8920 XZ= -4.4090 YZ= 3.5221 ZZ= 25.4953 Eigenvalues: 22.4393 23.9223 41.2438 34 H Isotropic = 27.7977 Anisotropy = 25.7456 XX= 32.6649 YX= -9.7266 ZX= 7.0401 XY= -9.1953 YY= 33.6061 ZY= -3.8777 XZ= 6.7523 YZ= -5.2801 ZZ= 17.1221 Eigenvalues: 14.4423 23.9894 44.9614 35 H Isotropic = 30.2988 Anisotropy = 21.4923 XX= 37.3325 YX= 0.5938 ZX= -9.8732 XY= -0.7538 YY= 24.5892 ZY= 6.2723 XZ= -9.8092 YZ= 7.3094 ZZ= 28.9748 Eigenvalues: 17.5750 28.6945 44.6271 36 H Isotropic = 28.9993 Anisotropy = 24.7910 XX= 39.3923 YX= -2.5647 ZX= -9.9242 XY= -1.7941 YY= 26.2880 ZY= 6.1860 XZ= -11.6568 YZ= 5.7966 ZZ= 21.3175 Eigenvalues: 14.4583 27.0129 45.5266 37 H Isotropic = 25.3617 Anisotropy = 9.1262 XX= 23.6242 YX= 1.4203 ZX= 0.3494 XY= 0.8385 YY= 31.1450 ZY= -1.4721 XZ= 0.4423 YZ= -1.0022 ZZ= 21.3159 Eigenvalues: 21.0478 23.5914 31.4458 38 H Isotropic = 28.5455 Anisotropy = 3.3876 XX= 28.8875 YX= -0.4645 ZX= 0.4915 XY= -1.0524 YY= 28.4262 ZY= -2.4495 XZ= 0.4152 YZ= -1.6332 ZZ= 28.3228 Eigenvalues: 26.3150 28.5177 30.8039 39 H Isotropic = 28.1477 Anisotropy = 3.9832 XX= 29.4190 YX= -0.7262 ZX= 0.6954 XY= -1.5200 YY= 29.5280 ZY= -2.1352 XZ= -1.2337 YZ= -1.0671 ZZ= 25.4961 Eigenvalues: 24.8489 28.7911 30.8032 40 H Isotropic = 28.0820 Anisotropy = 5.9504 XX= 30.4040 YX= -2.2416 ZX= 0.3493 XY= -2.3838 YY= 28.5969 ZY= -1.9056 XZ= -3.3365 YZ= -0.2030 ZZ= 25.2452 Eigenvalues: 24.1645 28.0326 32.0490 41 H Isotropic = 27.7625 Anisotropy = 6.9691 XX= 31.3444 YX= -0.2679 ZX= -1.8312 XY= -0.3840 YY= 22.1645 ZY= -1.7795 XZ= -1.2695 YZ= -3.0525 ZZ= 29.7786 Eigenvalues: 21.4055 29.4735 32.4086 42 H Isotropic = 27.1439 Anisotropy = 8.4502 XX= 31.9437 YX= -0.4076 ZX= -2.8201 XY= 1.3088 YY= 26.7041 ZY= 4.0454 XZ= -2.4776 YZ= 4.8841 ZZ= 22.7840 Eigenvalues: 19.3804 29.2740 32.7774 43 H Isotropic = 26.5872 Anisotropy = 6.1405 XX= 28.6592 YX= 0.9420 ZX= 0.8694 XY= 0.5634 YY= 25.0642 ZY= 2.4149 XZ= 3.7569 YZ= 2.3900 ZZ= 26.0382 Eigenvalues: 22.9349 26.1458 30.6809 44 H Isotropic = 27.8743 Anisotropy = 5.2891 XX= 29.6550 YX= 1.2645 ZX= 0.3264 XY= 1.9583 YY= 27.7179 ZY= -2.8860 XZ= 1.8181 YZ= -5.3734 ZZ= 26.2501 Eigenvalues: 22.3176 29.9050 31.4004 45 H Isotropic = 29.3302 Anisotropy = 9.8375 XX= 27.1051 YX= -0.4568 ZX= 2.3070 XY= 0.7655 YY= 31.8649 ZY= 4.1315 XZ= 3.0086 YZ= 5.6506 ZZ= 29.0207 Eigenvalues: 23.9328 28.1694 35.8885 46 H Isotropic = 29.4769 Anisotropy = 9.4300 XX= 33.0948 YX= -1.6448 ZX= 3.0999 XY= -3.0593 YY= 31.4552 ZY= -1.9492 XZ= 3.0657 YZ= -1.2431 ZZ= 23.8807 Eigenvalues: 22.8548 29.8124 35.7636 47 H Isotropic = 29.3425 Anisotropy = 10.2154 XX= 30.3177 YX= 2.6880 ZX= -2.3601 XY= 2.5526 YY= 29.9898 ZY= -3.8867 XZ= -3.0922 YZ= -5.6143 ZZ= 27.7201 Eigenvalues: 23.9171 27.9577 36.1528 48 H Isotropic = 29.4167 Anisotropy = 9.8428 XX= 28.1321 YX= 0.6803 ZX= 2.3134 XY= 0.6019 YY= 30.5610 ZY= 4.3382 XZ= 3.5437 YZ= 5.8769 ZZ= 29.5569 Eigenvalues: 24.0692 28.2023 35.9785 49 H Isotropic = 29.5606 Anisotropy = 10.7759 XX= 34.1633 YX= -3.1629 ZX= 3.7767 XY= -2.1030 YY= 29.9088 ZY= -1.4518 XZ= 3.5663 YZ= -1.7701 ZZ= 24.6097 Eigenvalues: 23.2835 28.6538 36.7445 50 H Isotropic = 29.4465 Anisotropy = 10.0964 XX= 31.8618 YX= 3.6502 ZX= -2.0300 XY= 2.3767 YY= 28.6187 ZY= -3.7827 XZ= -3.1261 YZ= -4.7780 ZZ= 27.8590 Eigenvalues: 23.9388 28.2233 36.1774 51 H Isotropic = 23.8284 Anisotropy = 11.6319 XX= 28.3076 YX= 3.3282 ZX= 2.1453 XY= 4.2417 YY= 26.5631 ZY= -0.1270 XZ= 1.9123 YZ= 1.3902 ZZ= 16.6143 Eigenvalues: 16.2723 23.6298 31.5829 52 H Isotropic = 23.9722 Anisotropy = 6.0437 XX= 24.8461 YX= 2.4752 ZX= 1.5238 XY= -0.0549 YY= 27.5360 ZY= -1.1727 XZ= 1.9459 YZ= -0.3501 ZZ= 19.5345 Eigenvalues: 18.8823 25.0328 28.0013 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.93112 -19.16436 -19.15572 -19.15435 -19.13237 Alpha occ. eigenvalues -- -19.10794 -19.10262 -19.10064 -19.09461 -19.07678 Alpha occ. eigenvalues -- -14.43332 -14.37316 -14.37268 -14.33489 -10.31743 Alpha occ. eigenvalues -- -10.30704 -10.30467 -10.27379 -10.26383 -10.25093 Alpha occ. eigenvalues -- -10.24430 -10.24004 -10.23934 -10.23367 -10.23245 Alpha occ. eigenvalues -- -10.22973 -10.21907 -10.21090 -10.21050 -10.19705 Alpha occ. eigenvalues -- -10.19456 -6.72414 -4.85658 -4.85652 -4.85574 Alpha occ. eigenvalues -- -1.13443 -1.11377 -1.09458 -1.08353 -1.08066 Alpha occ. eigenvalues -- -1.06693 -1.06369 -1.04698 -1.03804 -1.01376 Alpha occ. eigenvalues -- -0.99339 -0.99290 -0.94603 -0.91738 -0.83996 Alpha occ. eigenvalues -- -0.82694 -0.81513 -0.80408 -0.77213 -0.75945 Alpha occ. eigenvalues -- -0.74230 -0.71571 -0.69902 -0.68106 -0.65590 Alpha occ. eigenvalues -- -0.64795 -0.63217 -0.62907 -0.62018 -0.60991 Alpha occ. eigenvalues -- -0.59410 -0.56883 -0.55706 -0.55161 -0.55028 Alpha occ. eigenvalues -- -0.54642 -0.53785 -0.52362 -0.51509 -0.50072 Alpha occ. eigenvalues -- -0.49685 -0.48852 -0.48040 -0.47738 -0.47634 Alpha occ. eigenvalues -- -0.47207 -0.46372 -0.45685 -0.45210 -0.44071 Alpha occ. eigenvalues -- -0.43945 -0.43091 -0.43051 -0.42845 -0.42566 Alpha occ. eigenvalues -- -0.42142 -0.41923 -0.41317 -0.40787 -0.40338 Alpha occ. eigenvalues -- -0.39391 -0.39155 -0.38762 -0.38329 -0.37452 Alpha occ. eigenvalues -- -0.37271 -0.36386 -0.35304 -0.34872 -0.33435 Alpha occ. eigenvalues -- -0.33202 -0.32069 -0.31448 -0.30129 -0.29860 Alpha occ. eigenvalues -- -0.29802 -0.29020 -0.28525 -0.28363 -0.27827 Alpha occ. eigenvalues -- -0.27421 -0.26787 -0.25594 -0.24332 Alpha virt. eigenvalues -- -0.10260 -0.03674 -0.00680 0.02225 0.04718 Alpha virt. eigenvalues -- 0.05491 0.09221 0.10186 0.11188 0.11537 Alpha virt. eigenvalues -- 0.12004 0.12780 0.13175 0.13534 0.13887 Alpha virt. eigenvalues -- 0.14623 0.14711 0.14908 0.15282 0.15819 Alpha virt. eigenvalues -- 0.16257 0.16602 0.17152 0.17753 0.18067 Alpha virt. eigenvalues -- 0.18304 0.18862 0.19371 0.20367 0.21330 Alpha virt. eigenvalues -- 0.21928 0.22272 0.22625 0.23418 0.23686 Alpha virt. eigenvalues -- 0.24206 0.24544 0.24905 0.25297 0.25550 Alpha virt. eigenvalues -- 0.26135 0.26908 0.27669 0.29324 0.30410 Alpha virt. eigenvalues -- 0.30803 0.32060 0.32603 0.33867 0.35125 Alpha virt. eigenvalues -- 0.36087 0.36339 0.39589 0.41014 0.42631 Alpha virt. eigenvalues -- 0.45244 0.45713 0.46668 0.48838 0.53196 Alpha virt. eigenvalues -- 0.53485 0.54310 0.56051 0.57896 0.60597 Alpha virt. eigenvalues -- 0.63150 0.63734 0.64431 0.66583 0.66910 Alpha virt. eigenvalues -- 0.66972 0.68097 0.69195 0.69863 0.69991 Alpha virt. eigenvalues -- 0.71162 0.71705 0.71954 0.72316 0.73622 Alpha virt. eigenvalues -- 0.74326 0.75002 0.75667 0.75951 0.76604 Alpha virt. eigenvalues -- 0.77054 0.77892 0.78004 0.79668 0.81153 Alpha virt. eigenvalues -- 0.81454 0.82457 0.82717 0.83425 0.84051 Alpha virt. eigenvalues -- 0.84808 0.85512 0.86126 0.87769 0.88290 Alpha virt. eigenvalues -- 0.89077 0.90789 0.91869 0.92661 0.92891 Alpha virt. eigenvalues -- 0.93670 0.94134 0.94882 0.97132 0.97867 Alpha virt. eigenvalues -- 0.98300 1.00267 1.01483 1.01825 1.02558 Alpha virt. eigenvalues -- 1.03841 1.04404 1.05532 1.06024 1.06061 Alpha virt. eigenvalues -- 1.06589 1.07353 1.07900 1.08797 1.09246 Alpha virt. eigenvalues -- 1.09390 1.10376 1.10911 1.13293 1.14014 Alpha virt. eigenvalues -- 1.14761 1.15420 1.16008 1.18114 1.19096 Alpha virt. eigenvalues -- 1.19593 1.21981 1.24836 1.26981 1.27575 Alpha virt. eigenvalues -- 1.28022 1.30493 1.33114 1.35781 1.38170 Alpha virt. eigenvalues -- 1.39860 1.41483 1.43388 1.44285 1.47356 Alpha virt. eigenvalues -- 1.47891 1.48010 1.48587 1.50061 1.51033 Alpha virt. eigenvalues -- 1.52421 1.52848 1.53737 1.55560 1.55952 Alpha virt. eigenvalues -- 1.58140 1.58622 1.58802 1.60144 1.60215 Alpha virt. eigenvalues -- 1.61023 1.61454 1.61550 1.62820 1.63810 Alpha virt. eigenvalues -- 1.64130 1.65154 1.66492 1.67513 1.68520 Alpha virt. eigenvalues -- 1.70016 1.71890 1.73589 1.74366 1.75629 Alpha virt. eigenvalues -- 1.77053 1.78423 1.79883 1.80652 1.83499 Alpha virt. eigenvalues -- 1.84356 1.85628 1.88645 1.92087 1.95870 Alpha virt. eigenvalues -- 1.96258 1.96903 1.97749 1.99410 2.01209 Alpha virt. eigenvalues -- 2.03328 2.03624 2.03751 2.05558 2.06479 Alpha virt. eigenvalues -- 2.06910 2.07204 2.08500 2.08903 2.09988 Alpha virt. eigenvalues -- 2.10572 2.11493 2.12711 2.13818 2.15006 Alpha virt. eigenvalues -- 2.15778 2.15853 2.18741 2.19217 2.20807 Alpha virt. eigenvalues -- 2.22678 2.23930 2.27005 2.27957 2.30163 Alpha virt. eigenvalues -- 2.31908 2.34274 2.35428 2.36689 2.38016 Alpha virt. eigenvalues -- 2.41027 2.43080 2.44042 2.45829 2.47208 Alpha virt. eigenvalues -- 2.47778 2.48381 2.50422 2.50541 2.51749 Alpha virt. eigenvalues -- 2.55341 2.57592 2.59398 2.60294 2.61203 Alpha virt. eigenvalues -- 2.61569 2.64479 2.64670 2.66208 2.66586 Alpha virt. eigenvalues -- 2.67334 2.67648 2.71295 2.73023 2.73978 Alpha virt. eigenvalues -- 2.75822 2.77148 2.78365 2.80621 2.81318 Alpha virt. eigenvalues -- 2.84260 2.85018 2.85441 2.86543 2.87683 Alpha virt. eigenvalues -- 2.90258 2.94229 3.01605 3.03117 3.05188 Alpha virt. eigenvalues -- 3.05295 3.16826 3.23167 3.28002 3.32690 Alpha virt. eigenvalues -- 3.40083 3.40819 3.45659 3.46772 3.57168 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.171489 2 O -0.582213 3 O -0.496807 4 O -0.499735 5 O -0.495776 6 O -0.498140 7 O -0.503322 8 O -0.515691 9 O -0.489980 10 O -0.473670 11 N -0.906218 12 N -0.755682 13 N -0.753166 14 N -0.619408 15 C 0.060452 16 C 0.016381 17 C 0.048813 18 C -0.032462 19 C -0.088412 20 C -0.403578 21 C -0.403916 22 C 0.846942 23 C 0.751694 24 C 0.744807 25 C 0.180533 26 C 0.415574 27 C 0.188019 28 C -0.072735 29 C -0.086455 30 C -0.109829 31 C -0.059100 32 H 0.298563 33 H 0.297578 34 H 0.281447 35 H 0.283235 36 H 0.272486 37 H 0.288243 38 H 0.181018 39 H 0.173958 40 H 0.160976 41 H 0.184648 42 H 0.201289 43 H 0.218749 44 H 0.199222 45 H 0.176296 46 H 0.164872 47 H 0.176029 48 H 0.171170 49 H 0.161508 50 H 0.170651 51 H 0.184263 52 H 0.175391 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.171489 2 O -0.582213 3 O -0.199229 4 O -0.201172 5 O -0.214328 6 O -0.214904 7 O -0.230837 8 O -0.515691 9 O -0.489980 10 O -0.473670 11 N -0.906218 12 N -0.467439 13 N -0.753166 14 N -0.619408 15 C 0.241470 16 C 0.190339 17 C 0.209789 18 C 0.353474 19 C 0.329558 20 C 0.113619 21 C 0.099414 22 C 0.846942 23 C 0.751694 24 C 0.744807 25 C 0.180533 26 C 0.415574 27 C 0.188019 28 C -0.072735 29 C -0.086455 30 C 0.074434 31 C 0.116291 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 51 H 0.000000 52 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 20383.2134 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7434 Y= -6.2514 Z= -0.8407 Tot= 6.3513 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C17H21N4O9P1\MILO\21-Oct-2006\0 \\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\FMN_3361\\0,1\P,0 ,-3.3054232237,0.2539846979,-5.7331328666\O,0,-2.1598852866,0.29934187 63,-4.6108023475\O,0,-2.4059537451,-0.010132633,-7.0457909282\O,0,-3.9 902393341,-1.1725826709,-5.4174935461\O,0,-2.3091618584,-0.2134900347, -0.421597262\O,0,-0.4166964242,1.5971847583,-2.9589800667\O,0,0.505622 6316,2.1892956328,-0.4799478021\O,0,-4.234466736,1.4005848437,-5.83749 81885\O,0,-1.5456155653,-3.6705078868,0.7292373907\O,0,1.8181676128,-4 .1970820202,3.763703256\N,0,0.6612955754,0.1387341139,2.0575036862\N,0 ,0.1176009984,-3.8853031058,2.2672861026\N,0,-0.4752688278,-1.75236595 16,1.3610139262\N,0,2.3654808797,-1.4335321538,3.6267044921\C,0,-1.479 4690775,0.8081658516,-0.9433274197\C,0,-1.2336347187,0.5433353884,-2.4 397864078\C,0,-0.1392699885,0.9610717196,-0.1795527296\C,0,-2.53974231 46,0.4661217718,-3.2159698468\C,0,-0.3596072224,0.9268025777,1.3425722 305\C,0,3.5026034289,4.0966002445,2.9901594914\C,0,5.1521302728,2.4243 821484,4.7927417895\C,0,-0.6934978945,-3.1199807879,1.4037046958\C,0,0 .4884646198,-1.2269776778,2.0861766329\C,0,1.1649660563,-3.4487573377, 3.0626636768\C,0,1.3926075504,-1.9727891304,2.9502031216\C,0,1.7576795 765,0.7297615074,2.6739364475\C,0,2.5829641052,-0.0912156572,3.4899064 1\C,0,3.1736847223,2.6385566318,3.1909003427\C,0,3.9789340965,1.833020 9183,4.0503405873\C,0,2.0868387341,2.087204431,2.5202551991\C,0,3.6734 277771,0.490635662,4.171389667\H,0,-4.9098302127,-1.1867530805,-5.7305 952206\H,0,-2.4990133199,0.7430612351,-7.6521863288\H,0,-1.7556907351, -0.9282857193,-0.0378125276\H,0,-0.364533434,1.4693480628,-3.920832054 2\H,0,0.5378505567,2.2500860317,-1.4543435536\H,0,-0.0789035116,-4.880 4380766,2.2838422568\H,0,-2.0277027423,1.7551471897,-0.8417010648\H,0, -0.711725255,-0.4217131154,-2.5415612584\H,0,0.5025091978,0.1086099859 ,-0.4550158466\H,0,-3.1109633372,1.3946606243,-3.1143272505\H,0,-3.137 5047941,-0.3853820259,-2.8865227335\H,0,-1.322776554,0.4729788341,1.57 39967257\H,0,-0.3487402113,1.9432857507,1.7322668471\H,0,4.5242034106, 4.2272736287,2.6121207919\H,0,2.81663934,4.5654919088,2.2800003304\H,0 ,3.4440078253,4.6519233592,3.9351187182\H,0,5.9004098114,2.8392934184, 4.1054988432\H,0,5.6469913312,1.6670667273,5.4069192954\H,0,4.84167782 16,3.2426466648,5.4546855909\H,0,1.5309777339,2.7030224493,1.823549360 2\H,0,4.2710563567,-0.1703491338,4.7918072537\\Version=IA64L-G03RevC.0 2\State=1-A\HF=-1886.0833815\RMSD=4.320e-09\Dipole=1.0975144,2.2076839 ,-0.4068653\PG=C01 [X(C17H21N4O9P1)]\\@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 3 minutes 41.4 seconds. File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 57 Scr= 1 Normal termination of Gaussian 03 at Sat Oct 21 21:44:29 2006.