Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22166.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 22167. 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 24-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) --------------------------------- ------------ inosine_3588 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -0.7766 2.3765 3.0484 O 1.3361 1.1456 -2.4429 O 0.5825 3.4607 -1.2404 O 0.4113 0.7638 0.9991 O -0.0203 -5.4768 -0.2693 N 1.1546 -1.1387 -0.1621 N -1.2293 -1.7552 -0.0478 N -1.6351 -3.9906 -0.145 N 1.9174 -3.248 -0.2533 C -1.0672 2.5786 1.6694 C 1.1484 0.2964 -0.1337 C 0.1267 2.1504 0.7877 C 0.4556 0.9805 -1.3325 C -0.0831 2.3017 -0.7401 C 0.0942 -1.9685 -0.1267 C -0.3574 -4.3051 -0.2037 C 0.58 -3.2776 -0.1976 C -2.0698 -2.7708 -0.0702 C 2.24 -1.9423 -0.2282 H -1.5906 2.646 3.5235 H 1.6035 0.2353 -2.6975 H 0.1689 4.2153 -0.7684 H -1.5579 -0.8798 0.0219 H -1.2902 3.6361 1.5144 H -1.9548 1.9944 1.4179 H 2.1764 0.6749 -0.055 H 1.0043 2.7247 1.1071 H -0.3876 0.3795 -1.6846 H -1.1411 2.4109 -0.9978 H -3.0464 -2.6031 -0.0309 H 3.2076 -1.615 -0.2615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.4237 estimate D2E/DX2 ! ! R2 R(1,20) 0.9803 estimate D2E/DX2 ! ! R3 R(2,13) 1.4267 estimate D2E/DX2 ! ! R4 R(2,21) 0.9823 estimate D2E/DX2 ! ! R5 R(3,14) 1.4271 estimate D2E/DX2 ! ! R6 R(3,22) 0.9815 estimate D2E/DX2 ! ! R7 R(4,11) 1.43 estimate D2E/DX2 ! ! R8 R(4,12) 1.4312 estimate D2E/DX2 ! ! R9 R(5,16) 1.221 estimate D2E/DX2 ! ! R10 R(6,11) 1.4354 estimate D2E/DX2 ! ! R11 R(6,15) 1.3469 estimate D2E/DX2 ! ! R12 R(6,19) 1.3521 estimate D2E/DX2 ! ! R13 R(7,15) 1.3429 estimate D2E/DX2 ! ! R14 R(7,18) 1.3185 estimate D2E/DX2 ! ! R15 R(7,23) 0.9376 estimate D2E/DX2 ! ! R16 R(8,16) 1.3171 estimate D2E/DX2 ! ! R17 R(8,18) 1.2971 estimate D2E/DX2 ! ! R18 R(9,17) 1.3389 estimate D2E/DX2 ! ! R19 R(9,19) 1.3452 estimate D2E/DX2 ! ! R20 R(10,12) 1.5447 estimate D2E/DX2 ! ! R21 R(10,24) 1.0918 estimate D2E/DX2 ! ! R22 R(10,25) 1.092 estimate D2E/DX2 ! ! R23 R(11,13) 1.5444 estimate D2E/DX2 ! ! R24 R(11,26) 1.0983 estimate D2E/DX2 ! ! R25 R(12,14) 1.5495 estimate D2E/DX2 ! ! R26 R(12,27) 1.0964 estimate D2E/DX2 ! ! R27 R(13,14) 1.5449 estimate D2E/DX2 ! ! R28 R(13,28) 1.0937 estimate D2E/DX2 ! ! R29 R(14,29) 1.0944 estimate D2E/DX2 ! ! R30 R(15,17) 1.3981 estimate D2E/DX2 ! ! R31 R(16,17) 1.3909 estimate D2E/DX2 ! ! R32 R(18,30) 0.9917 estimate D2E/DX2 ! ! R33 R(19,31) 1.022 estimate D2E/DX2 ! ! A1 A(10,1,20) 105.1247 estimate D2E/DX2 ! ! A2 A(13,2,21) 105.2171 estimate D2E/DX2 ! ! A3 A(14,3,22) 105.0269 estimate D2E/DX2 ! ! A4 A(11,4,12) 107.5867 estimate D2E/DX2 ! ! A5 A(11,6,15) 127.7352 estimate D2E/DX2 ! ! A6 A(11,6,19) 126.7724 estimate D2E/DX2 ! ! A7 A(15,6,19) 105.4924 estimate D2E/DX2 ! ! A8 A(15,7,18) 120.3262 estimate D2E/DX2 ! ! A9 A(15,7,23) 119.8713 estimate D2E/DX2 ! ! A10 A(18,7,23) 119.8023 estimate D2E/DX2 ! ! A11 A(16,8,18) 123.5187 estimate D2E/DX2 ! ! A12 A(17,9,19) 105.0839 estimate D2E/DX2 ! ! A13 A(1,10,12) 110.8396 estimate D2E/DX2 ! ! A14 A(1,10,24) 108.4629 estimate D2E/DX2 ! ! A15 A(1,10,25) 108.2436 estimate D2E/DX2 ! ! A16 A(12,10,24) 110.2013 estimate D2E/DX2 ! ! A17 A(12,10,25) 110.3943 estimate D2E/DX2 ! ! A18 A(24,10,25) 108.6307 estimate D2E/DX2 ! ! A19 A(4,11,6) 110.162 estimate D2E/DX2 ! ! A20 A(4,11,13) 103.821 estimate D2E/DX2 ! ! A21 A(4,11,26) 108.2432 estimate D2E/DX2 ! ! A22 A(6,11,13) 115.4328 estimate D2E/DX2 ! ! A23 A(6,11,26) 109.9946 estimate D2E/DX2 ! ! A24 A(13,11,26) 108.8355 estimate D2E/DX2 ! ! A25 A(4,12,10) 109.7518 estimate D2E/DX2 ! ! A26 A(4,12,14) 105.4952 estimate D2E/DX2 ! ! A27 A(4,12,27) 107.7756 estimate D2E/DX2 ! ! A28 A(10,12,14) 115.5351 estimate D2E/DX2 ! ! A29 A(10,12,27) 107.8895 estimate D2E/DX2 ! ! A30 A(14,12,27) 110.1494 estimate D2E/DX2 ! ! A31 A(2,13,11) 112.2436 estimate D2E/DX2 ! ! A32 A(2,13,14) 114.4988 estimate D2E/DX2 ! ! A33 A(2,13,28) 106.788 estimate D2E/DX2 ! ! A34 A(11,13,14) 103.7446 estimate D2E/DX2 ! ! A35 A(11,13,28) 110.6304 estimate D2E/DX2 ! ! A36 A(14,13,28) 108.9391 estimate D2E/DX2 ! ! A37 A(3,14,12) 111.211 estimate D2E/DX2 ! ! A38 A(3,14,13) 113.4208 estimate D2E/DX2 ! ! A39 A(3,14,29) 106.6967 estimate D2E/DX2 ! ! A40 A(12,14,13) 104.3214 estimate D2E/DX2 ! ! A41 A(12,14,29) 111.8886 estimate D2E/DX2 ! ! A42 A(13,14,29) 109.3987 estimate D2E/DX2 ! ! A43 A(6,15,7) 132.8109 estimate D2E/DX2 ! ! A44 A(6,15,17) 107.5749 estimate D2E/DX2 ! ! A45 A(7,15,17) 119.6134 estimate D2E/DX2 ! ! A46 A(5,16,8) 119.9569 estimate D2E/DX2 ! ! A47 A(5,16,17) 121.5395 estimate D2E/DX2 ! ! A48 A(8,16,17) 118.5024 estimate D2E/DX2 ! ! A49 A(9,17,15) 109.177 estimate D2E/DX2 ! ! A50 A(9,17,16) 133.5802 estimate D2E/DX2 ! ! A51 A(15,17,16) 117.2419 estimate D2E/DX2 ! ! A52 A(7,18,8) 120.7783 estimate D2E/DX2 ! ! A53 A(7,18,30) 119.7921 estimate D2E/DX2 ! ! A54 A(8,18,30) 119.4296 estimate D2E/DX2 ! ! A55 A(6,19,9) 112.661 estimate D2E/DX2 ! ! A56 A(6,19,31) 124.8386 estimate D2E/DX2 ! ! A57 A(9,19,31) 122.4997 estimate D2E/DX2 ! ! D1 D(20,1,10,12) -178.3078 estimate D2E/DX2 ! ! D2 D(20,1,10,24) 60.5855 estimate D2E/DX2 ! ! D3 D(20,1,10,25) -57.1042 estimate D2E/DX2 ! ! D4 D(21,2,13,11) 61.1633 estimate D2E/DX2 ! ! D5 D(21,2,13,14) 179.0981 estimate D2E/DX2 ! ! D6 D(21,2,13,28) -60.2359 estimate D2E/DX2 ! ! D7 D(22,3,14,12) -61.0485 estimate D2E/DX2 ! ! D8 D(22,3,14,13) -178.2597 estimate D2E/DX2 ! ! D9 D(22,3,14,29) 61.2212 estimate D2E/DX2 ! ! D10 D(12,4,11,6) -164.5305 estimate D2E/DX2 ! ! D11 D(12,4,11,13) -40.374 estimate D2E/DX2 ! ! D12 D(12,4,11,26) 75.1675 estimate D2E/DX2 ! ! D13 D(11,4,12,10) 159.2564 estimate D2E/DX2 ! ! D14 D(11,4,12,14) 34.1685 estimate D2E/DX2 ! ! D15 D(11,4,12,27) -83.4941 estimate D2E/DX2 ! ! D16 D(15,6,11,4) 54.016 estimate D2E/DX2 ! ! D17 D(15,6,11,13) -63.1388 estimate D2E/DX2 ! ! D18 D(15,6,11,26) 173.2566 estimate D2E/DX2 ! ! D19 D(19,6,11,4) -125.852 estimate D2E/DX2 ! ! D20 D(19,6,11,13) 116.9931 estimate D2E/DX2 ! ! D21 D(19,6,11,26) -6.6114 estimate D2E/DX2 ! ! D22 D(11,6,15,7) -0.5961 estimate D2E/DX2 ! ! D23 D(11,6,15,17) 179.0724 estimate D2E/DX2 ! ! D24 D(19,6,15,7) 179.2942 estimate D2E/DX2 ! ! D25 D(19,6,15,17) -1.0373 estimate D2E/DX2 ! ! D26 D(11,6,19,9) -179.332 estimate D2E/DX2 ! ! D27 D(11,6,19,31) 0.3535 estimate D2E/DX2 ! ! D28 D(15,6,19,9) 0.7763 estimate D2E/DX2 ! ! D29 D(15,6,19,31) -179.5382 estimate D2E/DX2 ! ! D30 D(18,7,15,6) 177.9639 estimate D2E/DX2 ! ! D31 D(18,7,15,17) -1.6725 estimate D2E/DX2 ! ! D32 D(23,7,15,6) -1.917 estimate D2E/DX2 ! ! D33 D(23,7,15,17) 178.4466 estimate D2E/DX2 ! ! D34 D(15,7,18,8) 1.2064 estimate D2E/DX2 ! ! D35 D(15,7,18,30) -178.7012 estimate D2E/DX2 ! ! D36 D(23,7,18,8) -178.9126 estimate D2E/DX2 ! ! D37 D(23,7,18,30) 1.1797 estimate D2E/DX2 ! ! D38 D(18,8,16,5) 179.8092 estimate D2E/DX2 ! ! D39 D(18,8,16,17) -0.6003 estimate D2E/DX2 ! ! D40 D(16,8,18,7) -0.0394 estimate D2E/DX2 ! ! D41 D(16,8,18,30) 179.8685 estimate D2E/DX2 ! ! D42 D(19,9,17,15) -0.4983 estimate D2E/DX2 ! ! D43 D(19,9,17,16) 179.1331 estimate D2E/DX2 ! ! D44 D(17,9,19,6) -0.1681 estimate D2E/DX2 ! ! D45 D(17,9,19,31) -179.862 estimate D2E/DX2 ! ! D46 D(1,10,12,4) 59.8783 estimate D2E/DX2 ! ! D47 D(1,10,12,14) 178.9646 estimate D2E/DX2 ! ! D48 D(1,10,12,27) -57.2999 estimate D2E/DX2 ! ! D49 D(24,10,12,4) 179.9533 estimate D2E/DX2 ! ! D50 D(24,10,12,14) -60.9605 estimate D2E/DX2 ! ! D51 D(24,10,12,27) 62.7751 estimate D2E/DX2 ! ! D52 D(25,10,12,4) -60.0486 estimate D2E/DX2 ! ! D53 D(25,10,12,14) 59.0377 estimate D2E/DX2 ! ! D54 D(25,10,12,27) -177.2268 estimate D2E/DX2 ! ! D55 D(4,11,13,2) 153.7896 estimate D2E/DX2 ! ! D56 D(4,11,13,14) 29.6468 estimate D2E/DX2 ! ! D57 D(4,11,13,28) -87.0399 estimate D2E/DX2 ! ! D58 D(6,11,13,2) -85.5445 estimate D2E/DX2 ! ! D59 D(6,11,13,14) 150.3127 estimate D2E/DX2 ! ! D60 D(6,11,13,28) 33.626 estimate D2E/DX2 ! ! D61 D(26,11,13,2) 38.6678 estimate D2E/DX2 ! ! D62 D(26,11,13,14) -85.475 estimate D2E/DX2 ! ! D63 D(26,11,13,28) 157.8383 estimate D2E/DX2 ! ! D64 D(4,12,14,3) -136.2736 estimate D2E/DX2 ! ! D65 D(4,12,14,13) -13.6499 estimate D2E/DX2 ! ! D66 D(4,12,14,29) 104.5139 estimate D2E/DX2 ! ! D67 D(10,12,14,3) 102.3204 estimate D2E/DX2 ! ! D68 D(10,12,14,13) -135.0559 estimate D2E/DX2 ! ! D69 D(10,12,14,29) -16.8921 estimate D2E/DX2 ! ! D70 D(27,12,14,3) -20.2218 estimate D2E/DX2 ! ! D71 D(27,12,14,13) 102.4019 estimate D2E/DX2 ! ! D72 D(27,12,14,29) -139.4343 estimate D2E/DX2 ! ! D73 D(2,13,14,3) -11.0589 estimate D2E/DX2 ! ! D74 D(2,13,14,12) -132.225 estimate D2E/DX2 ! ! D75 D(2,13,14,29) 107.9194 estimate D2E/DX2 ! ! D76 D(11,13,14,3) 111.606 estimate D2E/DX2 ! ! D77 D(11,13,14,12) -9.5601 estimate D2E/DX2 ! ! D78 D(11,13,14,29) -129.4156 estimate D2E/DX2 ! ! D79 D(28,13,14,3) -130.5273 estimate D2E/DX2 ! ! D80 D(28,13,14,12) 108.3066 estimate D2E/DX2 ! ! D81 D(28,13,14,29) -11.549 estimate D2E/DX2 ! ! D82 D(6,15,17,9) 0.9886 estimate D2E/DX2 ! ! D83 D(6,15,17,16) -178.7111 estimate D2E/DX2 ! ! D84 D(7,15,17,9) -179.2912 estimate D2E/DX2 ! ! D85 D(7,15,17,16) 1.0091 estimate D2E/DX2 ! ! D86 D(5,16,17,9) 0.072 estimate D2E/DX2 ! ! D87 D(5,16,17,15) 179.6804 estimate D2E/DX2 ! ! D88 D(8,16,17,9) -179.5117 estimate D2E/DX2 ! ! D89 D(8,16,17,15) 0.0967 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 186 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 6.011072 0.000000 3 O 4.627791 2.715439 0.000000 4 O 2.865578 3.584465 3.509692 0.000000 5 O 8.558823 7.100742 9.010289 6.382805 0.000000 6 N 5.137458 3.233113 4.758625 2.349550 4.495664 7 N 5.182889 4.553287 5.648940 3.183226 3.919318 8 N 7.174593 6.363091 7.851084 5.301041 2.198140 9 N 7.056476 4.943276 6.911077 4.464458 2.953386 10 C 1.423704 4.973967 3.459270 2.434905 8.351289 11 C 4.261244 2.467545 3.399680 1.430040 5.891866 12 C 2.444961 3.592916 2.457199 1.431205 7.701496 13 C 4.760191 1.426719 2.485152 2.342067 6.561524 14 C 3.852177 2.500045 1.427097 2.373686 7.792988 15 C 5.451475 4.074889 5.563720 2.972111 3.513063 16 C 7.442826 6.131239 7.890869 5.266059 1.220992 17 C 6.659259 5.017744 6.818513 4.218230 2.280785 18 C 6.155707 5.706842 6.872820 4.448894 3.400372 19 C 6.203871 3.906028 5.741451 3.489038 4.195633 20 H 0.980279 6.812834 5.299136 3.731337 9.101157 21 H 6.577612 0.982329 3.683583 3.919886 6.415681 22 H 4.340866 3.686375 0.981463 3.885314 9.706786 23 H 4.513715 4.307287 5.001465 2.744830 4.856070 24 H 2.050252 5.362860 3.335670 3.377979 9.372256 25 H 2.047605 5.143565 3.956575 2.699666 7.899858 26 H 4.609419 2.574826 3.421458 2.057816 6.535658 27 H 2.657347 3.899506 2.496070 2.051449 8.379074 28 H 5.151759 2.032995 3.260706 2.826336 6.036078 29 H 4.062730 3.134616 2.032666 3.018359 8.000170 30 H 6.279371 6.251144 7.169482 4.934836 4.179984 31 H 6.539217 3.985214 5.797597 3.881636 5.033180 6 7 8 9 10 6 N 0.000000 7 N 2.464978 0.000000 8 N 3.989493 2.274013 0.000000 9 N 2.244845 3.488897 3.630901 0.000000 10 C 4.702032 4.664427 6.838783 6.823040 0.000000 11 C 1.435394 3.141639 5.111396 3.628834 3.656295 12 C 3.574476 4.217880 6.456450 5.782129 1.544716 13 C 2.519811 3.460260 5.522048 4.602363 3.726157 14 C 3.701667 4.272176 6.508140 5.919303 2.617406 15 C 1.346948 1.342898 2.660771 2.230965 5.025032 16 C 3.509126 2.699353 1.317146 2.508911 7.169215 17 C 2.215021 2.369327 2.327618 1.338887 6.363492 18 C 3.615100 1.318478 1.297101 4.019827 5.713799 19 C 1.352123 3.479022 4.383931 1.345196 5.914135 20 H 5.953463 5.679373 7.583161 7.830039 1.927739 21 H 2.918500 4.359789 5.904407 4.266852 5.629699 22 H 5.477638 6.174229 8.424953 7.682671 3.185844 23 H 2.731033 0.937636 3.116230 4.214477 3.862069 24 H 5.620179 5.613403 7.812754 7.797711 1.091815 25 H 4.688399 4.090737 6.193956 6.728269 1.091960 26 H 2.084392 4.183806 6.025157 3.936439 4.137459 27 H 4.069314 5.137340 7.323212 6.193350 2.151427 28 H 2.646000 2.818602 4.798375 4.529945 4.067827 29 H 4.309094 4.273952 6.476921 6.475481 2.673488 30 H 4.450852 2.005261 1.982408 5.010456 5.801575 31 H 2.109870 4.444255 5.395256 2.081195 6.291945 11 12 13 14 15 11 C 0.000000 12 C 2.308715 0.000000 13 C 1.544372 2.443786 0.000000 14 C 2.430132 1.549542 1.544896 0.000000 15 C 2.498231 4.219303 3.206426 4.317673 0.000000 16 C 4.842121 6.549100 5.465595 6.634212 2.381086 17 C 3.619480 5.535294 4.408502 5.644696 1.398131 18 C 4.446185 5.456997 4.695029 5.488716 2.308630 19 C 2.492448 4.716809 3.598100 4.865221 2.148359 20 H 5.137884 3.267926 5.526442 4.535348 6.120141 21 H 2.604596 4.242071 1.932931 3.308481 3.707254 22 H 4.089015 2.585931 3.296109 1.930329 6.217455 23 H 2.954948 3.550555 3.057662 3.588540 1.984133 24 H 4.451584 2.177844 4.266716 2.884525 6.001776 25 H 3.862708 2.180397 3.795092 2.873092 4.721098 26 H 1.098290 2.662426 2.164844 2.867260 3.365748 27 H 2.730749 1.096366 3.048763 2.184838 4.937274 28 H 2.184375 3.084292 1.093692 2.163251 2.858721 29 H 3.234129 2.205264 2.169682 1.094394 4.632918 30 H 5.100394 5.773598 5.176906 5.774182 3.205505 31 H 2.812488 4.977048 3.931560 5.137928 3.136302 16 17 18 19 20 16 C 0.000000 17 C 1.390867 0.000000 18 C 2.303088 2.700836 0.000000 19 C 3.511397 2.130625 4.391555 0.000000 20 H 7.983144 7.324420 6.518131 7.057000 0.000000 21 H 5.538899 4.431424 5.425171 3.353284 7.396931 22 H 8.555296 7.525847 7.369183 6.518996 4.896830 23 H 3.636588 3.219975 1.961225 3.951645 4.969259 24 H 8.178303 7.363955 6.645833 6.827702 2.259872 25 H 6.698132 6.068693 4.993476 5.983611 2.234004 26 H 5.589513 4.265101 5.468390 2.623696 5.557084 27 H 7.279458 6.157100 6.405985 5.009079 3.546645 28 H 4.913192 4.064702 3.919244 3.796859 5.805905 29 H 6.808042 5.996794 5.345366 5.565471 4.549668 30 H 3.187065 3.692359 0.991673 5.331192 6.504319 31 H 4.466453 3.110081 5.405869 1.022000 7.450172 21 22 23 24 25 21 H 0.000000 22 H 4.649721 0.000000 23 H 4.316600 5.437505 0.000000 24 H 6.138326 2.770491 4.763672 0.000000 25 H 5.717731 3.771261 3.219840 1.773749 0.000000 26 H 2.739392 4.132000 4.045739 4.821726 4.580101 27 H 4.585971 2.537180 4.553564 2.502254 3.063692 28 H 2.238580 3.982772 2.422309 4.653357 3.832691 29 H 3.892948 2.241558 3.470190 2.799017 2.582864 30 H 6.065380 7.574473 2.277758 6.663318 4.942430 31 H 3.454105 6.594167 4.830199 7.138493 6.519089 26 27 28 29 30 26 H 0.000000 27 H 2.631725 0.000000 28 H 3.052368 3.902683 0.000000 29 H 3.861136 3.021889 2.272893 0.000000 30 H 6.166320 6.788863 4.324332 5.450253 0.000000 31 H 2.519853 5.055749 4.350713 5.971700 6.335774 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.157975 2.677574 1.298534 2 8 0 1.479160 -2.642272 -0.940620 3 8 0 3.878686 -1.377682 -0.811424 4 8 0 1.389993 0.470756 0.834062 5 8 0 -4.945626 0.192633 0.111031 6 7 0 -0.595141 -0.778394 0.695305 7 7 0 -1.241145 1.008489 -0.874996 8 7 0 -3.483136 1.338870 -1.063312 9 7 0 -2.690295 -1.270892 1.333349 10 6 0 3.230906 1.892144 0.113327 11 6 0 0.836423 -0.827326 0.602635 12 6 0 2.746902 0.449550 0.379424 13 6 0 1.398315 -1.227016 -0.779252 14 6 0 2.757386 -0.495681 -0.848383 15 6 0 -1.437136 0.033913 0.027868 16 6 0 -3.778914 0.415982 -0.171311 17 6 0 -2.738514 -0.290595 0.422684 18 6 0 -2.269432 1.634832 -1.412311 19 6 0 -1.382058 -1.546454 1.482121 20 1 0 3.454357 3.572786 1.030765 21 1 0 0.554643 -2.964251 -0.859579 22 1 0 4.664976 -0.790693 -0.832941 23 1 0 -0.368984 1.243944 -1.126108 24 1 0 4.266212 1.884569 -0.233290 25 1 0 2.610928 2.366811 -0.650018 26 1 0 1.238610 -1.512762 1.360700 27 1 0 3.362909 0.030626 1.183823 28 1 0 0.753409 -0.854102 -1.579998 29 1 0 2.824352 0.058762 -1.789556 30 1 0 -2.116237 2.340002 -2.092519 31 1 0 -1.041933 -2.266379 2.122830 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6877757 0.2330580 0.2048671 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1518.0707325467 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.286620508 A.U. after 17 cycles Convg = 0.4140D-08 -V/T = 2.0076 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19871 -19.18496 -19.18106 -19.17479 -19.06771 Alpha occ. eigenvalues -- -14.43820 -14.42156 -14.33089 -14.31065 -10.32279 Alpha occ. eigenvalues -- -10.28645 -10.28368 -10.28141 -10.27893 -10.27627 Alpha occ. eigenvalues -- -10.27424 -10.25945 -10.24471 -10.20702 -1.10720 Alpha occ. eigenvalues -- -1.07469 -1.05894 -1.04706 -1.04476 -1.03491 Alpha occ. eigenvalues -- -0.99724 -0.91937 -0.90103 -0.80788 -0.80442 Alpha occ. eigenvalues -- -0.79135 -0.72267 -0.69789 -0.68120 -0.65560 Alpha occ. eigenvalues -- -0.64593 -0.63092 -0.59823 -0.58216 -0.57898 Alpha occ. eigenvalues -- -0.55440 -0.53929 -0.53757 -0.52107 -0.51195 Alpha occ. eigenvalues -- -0.49578 -0.48859 -0.48415 -0.47016 -0.46487 Alpha occ. eigenvalues -- -0.45510 -0.44777 -0.42908 -0.41476 -0.40846 Alpha occ. eigenvalues -- -0.38638 -0.38033 -0.37705 -0.37263 -0.35455 Alpha occ. eigenvalues -- -0.31858 -0.31045 -0.30098 -0.29699 -0.28985 Alpha occ. eigenvalues -- -0.28375 -0.28171 -0.25874 -0.21473 -0.21066 Alpha virt. eigenvalues -- -0.03352 -0.00279 0.01241 0.02089 0.02513 Alpha virt. eigenvalues -- 0.04516 0.05054 0.06659 0.08196 0.10411 Alpha virt. eigenvalues -- 0.11520 0.12003 0.12273 0.13092 0.14609 Alpha virt. eigenvalues -- 0.15258 0.15836 0.17591 0.17797 0.18647 Alpha virt. eigenvalues -- 0.19508 0.20466 0.21063 0.21743 0.22882 Alpha virt. eigenvalues -- 0.23683 0.25581 0.27859 0.28803 0.30897 Alpha virt. eigenvalues -- 0.32760 0.33737 0.34547 0.36755 0.41431 Alpha virt. eigenvalues -- 0.42719 0.46780 0.47746 0.48934 0.49883 Alpha virt. eigenvalues -- 0.50400 0.51364 0.53129 0.55183 0.55598 Alpha virt. eigenvalues -- 0.56528 0.56852 0.57731 0.58325 0.58590 Alpha virt. eigenvalues -- 0.59372 0.59755 0.60906 0.62748 0.63017 Alpha virt. eigenvalues -- 0.64789 0.65577 0.67357 0.68982 0.69675 Alpha virt. eigenvalues -- 0.69968 0.71946 0.72848 0.73851 0.74654 Alpha virt. eigenvalues -- 0.77178 0.77487 0.78272 0.79212 0.79773 Alpha virt. eigenvalues -- 0.80394 0.81211 0.81833 0.83969 0.84270 Alpha virt. eigenvalues -- 0.84865 0.85281 0.86256 0.86915 0.88239 Alpha virt. eigenvalues -- 0.89016 0.89693 0.90532 0.91546 0.92663 Alpha virt. eigenvalues -- 0.93599 0.95185 0.96004 0.96871 0.96999 Alpha virt. eigenvalues -- 0.97546 0.99505 1.01380 1.03212 1.04280 Alpha virt. eigenvalues -- 1.05121 1.06034 1.06889 1.08007 1.09662 Alpha virt. eigenvalues -- 1.11956 1.13760 1.15207 1.16216 1.19449 Alpha virt. eigenvalues -- 1.20322 1.23593 1.23920 1.25145 1.26752 Alpha virt. eigenvalues -- 1.28388 1.30754 1.30932 1.32713 1.34759 Alpha virt. eigenvalues -- 1.35783 1.38299 1.39833 1.41650 1.44136 Alpha virt. eigenvalues -- 1.45691 1.47589 1.48031 1.48392 1.50228 Alpha virt. eigenvalues -- 1.50874 1.52283 1.54636 1.57319 1.58084 Alpha virt. eigenvalues -- 1.60144 1.61789 1.63446 1.64394 1.66780 Alpha virt. eigenvalues -- 1.71279 1.71675 1.72515 1.74643 1.75337 Alpha virt. eigenvalues -- 1.76562 1.78013 1.78999 1.80500 1.82368 Alpha virt. eigenvalues -- 1.84775 1.86612 1.86848 1.87879 1.89805 Alpha virt. eigenvalues -- 1.90993 1.91801 1.92173 1.94809 1.95617 Alpha virt. eigenvalues -- 1.96427 1.99744 2.01297 2.02508 2.03131 Alpha virt. eigenvalues -- 2.05871 2.06456 2.08939 2.10622 2.11344 Alpha virt. eigenvalues -- 2.12131 2.15707 2.16700 2.17705 2.18149 Alpha virt. eigenvalues -- 2.20091 2.20876 2.21350 2.25293 2.26812 Alpha virt. eigenvalues -- 2.28341 2.29208 2.30070 2.30415 2.32915 Alpha virt. eigenvalues -- 2.35111 2.35728 2.36424 2.37335 2.41200 Alpha virt. eigenvalues -- 2.41692 2.43513 2.44582 2.48698 2.49976 Alpha virt. eigenvalues -- 2.51644 2.53864 2.54600 2.55813 2.57589 Alpha virt. eigenvalues -- 2.59610 2.60852 2.62497 2.66896 2.72057 Alpha virt. eigenvalues -- 2.73665 2.75483 2.75758 2.76209 2.77285 Alpha virt. eigenvalues -- 2.79942 2.80287 2.82777 2.85845 2.86919 Alpha virt. eigenvalues -- 2.87543 2.95066 2.98176 2.98827 3.03362 Alpha virt. eigenvalues -- 3.07332 3.08800 3.23215 3.39268 3.60504 Alpha virt. eigenvalues -- 3.65684 3.73507 3.93169 3.98510 4.01994 Alpha virt. eigenvalues -- 4.04200 4.12250 4.18112 4.20273 4.23222 Alpha virt. eigenvalues -- 4.28700 4.30791 4.33007 4.40120 4.49224 Alpha virt. eigenvalues -- 4.58980 4.63917 4.74046 4.85167 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.605263 2 O -0.604282 3 O -0.604132 4 O -0.504735 5 O -0.501344 6 N -0.479800 7 N -0.635958 8 N -0.459057 9 N -0.486015 10 C -0.045584 11 C 0.224938 12 C 0.119588 13 C 0.106314 14 C 0.080209 15 C 0.558323 16 C 0.518351 17 C 0.187701 18 C 0.223112 19 C 0.175118 20 H 0.400196 21 H 0.403311 22 H 0.396483 23 H 0.322033 24 H 0.126862 25 H 0.123769 26 H 0.178252 27 H 0.164832 28 H 0.134831 29 H 0.136376 30 H 0.172325 31 H 0.173247 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.205067 2 O -0.200971 3 O -0.207650 4 O -0.504735 5 O -0.501344 6 N -0.479800 7 N -0.313925 8 N -0.459057 9 N -0.486015 10 C 0.205047 11 C 0.403190 12 C 0.284420 13 C 0.241145 14 C 0.216585 15 C 0.558323 16 C 0.518351 17 C 0.187701 18 C 0.395437 19 C 0.348365 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 5336.9425 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 11.9896 Y= 2.6678 Z= -3.1681 Tot= 12.6848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.086941068 RMS 0.015365949 Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00291 0.00972 0.01224 0.01333 Eigenvalues --- 0.01338 0.01378 0.01821 0.02264 0.02284 Eigenvalues --- 0.02347 0.02359 0.02399 0.02407 0.02551 Eigenvalues --- 0.02606 0.02836 0.02891 0.02998 0.03571 Eigenvalues --- 0.04074 0.04744 0.04921 0.04946 0.05210 Eigenvalues --- 0.05254 0.05655 0.05767 0.06118 0.06345 Eigenvalues --- 0.08002 0.08675 0.10698 0.11537 0.13577 Eigenvalues --- 0.13838 0.15509 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16971 0.19207 Eigenvalues --- 0.20104 0.22049 0.22450 0.23651 0.24419 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25868 Eigenvalues --- 0.27061 0.27908 0.28105 0.33872 0.34087 Eigenvalues --- 0.34310 0.34389 0.34587 0.34604 0.38557 Eigenvalues --- 0.38612 0.39758 0.40224 0.41409 0.41464 Eigenvalues --- 0.41907 0.44021 0.45253 0.49183 0.49743 Eigenvalues --- 0.50935 0.51102 0.51331 0.51697 0.53970 Eigenvalues --- 0.55667 0.56619 0.59934 0.60576 0.61080 Eigenvalues --- 0.66207 0.949451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Quadratic step=1.045D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.117D-01. Angle between NR and scaled steps= 57.35 degrees. Angle between quadratic step and forces= 15.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03539601 RMS(Int)= 0.00038558 Iteration 2 RMS(Cart)= 0.00052510 RMS(Int)= 0.00008364 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00008364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69041 0.00048 0.00000 0.00076 0.00076 2.69117 R2 1.85246 -0.01018 0.00000 -0.01404 -0.01404 1.83842 R3 2.69611 -0.00705 0.00000 -0.01126 -0.01126 2.68485 R4 1.85633 -0.00982 0.00000 -0.01362 -0.01362 1.84271 R5 2.69682 -0.00223 0.00000 -0.00356 -0.00356 2.69326 R6 1.85470 -0.01044 0.00000 -0.01445 -0.01445 1.84025 R7 2.70238 -0.00367 0.00000 -0.00708 -0.00704 2.69534 R8 2.70458 0.00315 0.00000 0.00465 0.00463 2.70922 R9 2.30734 0.02745 0.00000 0.02364 0.02364 2.33098 R10 2.71250 0.00243 0.00000 0.00396 0.00396 2.71646 R11 2.54536 0.02141 0.00000 0.02864 0.02864 2.57400 R12 2.55514 0.03202 0.00000 0.04224 0.04220 2.59734 R13 2.53771 0.03064 0.00000 0.03756 0.03747 2.57518 R14 2.49156 0.05738 0.00000 0.06826 0.06824 2.55980 R15 1.77188 0.08474 0.00000 0.10366 0.10366 1.87554 R16 2.48904 0.08630 0.00000 0.10472 0.10480 2.59385 R17 2.45117 0.00513 0.00000 0.00692 0.00698 2.45814 R18 2.53013 0.03533 0.00000 0.04448 0.04450 2.57463 R19 2.54205 -0.02750 0.00000 -0.03638 -0.03640 2.50566 R20 2.91909 -0.01691 0.00000 -0.03431 -0.03431 2.88478 R21 2.06323 0.00697 0.00000 0.01250 0.01250 2.07573 R22 2.06350 0.00674 0.00000 0.01209 0.01209 2.07559 R23 2.91844 0.00147 0.00000 0.00282 0.00281 2.92126 R24 2.07547 -0.00023 0.00000 -0.00041 -0.00041 2.07506 R25 2.92821 0.00041 0.00000 0.00171 0.00170 2.92991 R26 2.07183 0.00221 0.00000 0.00399 0.00399 2.07582 R27 2.91943 -0.00416 0.00000 -0.00727 -0.00728 2.91216 R28 2.06678 0.00377 0.00000 0.00678 0.00678 2.07356 R29 2.06810 0.00365 0.00000 0.00658 0.00658 2.07468 R30 2.64209 0.00003 0.00000 -0.00097 -0.00100 2.64108 R31 2.62836 0.06852 0.00000 0.10095 0.10098 2.72933 R32 1.87399 0.08694 0.00000 0.12358 0.12358 1.99757 R33 1.93130 0.04995 0.00000 0.07662 0.07662 2.00792 A1 1.83477 0.00737 0.00000 0.01982 0.01982 1.85459 A2 1.83638 0.00507 0.00000 0.01364 0.01364 1.85003 A3 1.83306 0.00613 0.00000 0.01650 0.01650 1.84956 A4 1.87774 -0.00814 0.00000 -0.02029 -0.02026 1.85748 A5 2.22940 0.00128 0.00000 0.00243 0.00245 2.23185 A6 2.21260 -0.00187 0.00000 -0.00439 -0.00437 2.20823 A7 1.84119 0.00059 0.00000 0.00196 0.00192 1.84311 A8 2.10009 -0.01497 0.00000 -0.03926 -0.03939 2.06070 A9 2.09215 0.00712 0.00000 0.01866 0.01871 2.11086 A10 2.09095 0.00785 0.00000 0.02062 0.02067 2.11162 A11 2.15581 -0.00914 0.00000 -0.01271 -0.01251 2.14330 A12 1.83406 0.00459 0.00000 0.00634 0.00631 1.84037 A13 1.93452 -0.01250 0.00000 -0.02856 -0.02855 1.90597 A14 1.89303 0.00917 0.00000 0.02492 0.02456 1.91760 A15 1.88921 0.00967 0.00000 0.02761 0.02740 1.91661 A16 1.92338 -0.00387 0.00000 -0.01470 -0.01465 1.90873 A17 1.92674 -0.00178 0.00000 -0.00787 -0.00776 1.91899 A18 1.89596 -0.00006 0.00000 0.00039 -0.00004 1.89592 A19 1.92269 -0.00513 0.00000 -0.01268 -0.01271 1.90998 A20 1.81202 0.00405 0.00000 0.00995 0.00993 1.82195 A21 1.88920 0.00425 0.00000 0.01539 0.01537 1.90457 A22 2.01468 0.00154 0.00000 0.00372 0.00377 2.01846 A23 1.91977 -0.00260 0.00000 -0.01044 -0.01043 1.90934 A24 1.89954 -0.00149 0.00000 -0.00372 -0.00380 1.89574 A25 1.91553 -0.00241 0.00000 -0.00641 -0.00635 1.90918 A26 1.84124 0.00514 0.00000 0.01294 0.01290 1.85414 A27 1.88104 0.00021 0.00000 0.00308 0.00311 1.88415 A28 2.01647 -0.00378 0.00000 -0.00960 -0.00960 2.00687 A29 1.88303 0.00380 0.00000 0.01009 0.01004 1.89307 A30 1.92247 -0.00285 0.00000 -0.00959 -0.00958 1.91289 A31 1.95902 0.00449 0.00000 0.01133 0.01132 1.97034 A32 1.99838 -0.00617 0.00000 -0.01750 -0.01747 1.98091 A33 1.86380 0.00401 0.00000 0.01490 0.01489 1.87869 A34 1.81068 -0.00038 0.00000 -0.00228 -0.00230 1.80838 A35 1.93086 -0.00305 0.00000 -0.00812 -0.00820 1.92266 A36 1.90135 0.00075 0.00000 0.00051 0.00056 1.90190 A37 1.94100 0.00634 0.00000 0.01697 0.01683 1.95783 A38 1.97957 -0.00610 0.00000 -0.01890 -0.01878 1.96079 A39 1.86221 0.00340 0.00000 0.01416 0.01412 1.87633 A40 1.82075 -0.00311 0.00000 -0.00797 -0.00798 1.81277 A41 1.95283 -0.00214 0.00000 -0.00689 -0.00696 1.94587 A42 1.90937 0.00130 0.00000 0.00149 0.00147 1.91084 A43 2.31799 -0.00890 0.00000 -0.01712 -0.01705 2.30094 A44 1.87754 -0.00710 0.00000 -0.01111 -0.01102 1.86651 A45 2.08765 0.01600 0.00000 0.02824 0.02809 2.11574 A46 2.09364 0.01113 0.00000 0.02223 0.02217 2.11582 A47 2.12126 0.00836 0.00000 0.01624 0.01619 2.13745 A48 2.06826 -0.01949 0.00000 -0.03847 -0.03835 2.02990 A49 1.90550 0.00150 0.00000 0.00356 0.00360 1.90910 A50 2.33141 -0.01010 0.00000 -0.02079 -0.02079 2.31062 A51 2.04626 0.00861 0.00000 0.01723 0.01719 2.06344 A52 2.10798 0.01899 0.00000 0.04496 0.04498 2.15296 A53 2.09077 -0.01500 0.00000 -0.03729 -0.03730 2.05347 A54 2.08444 -0.00399 0.00000 -0.00767 -0.00768 2.07676 A55 1.96630 0.00041 0.00000 -0.00080 -0.00087 1.96543 A56 2.17884 -0.00645 0.00000 -0.01640 -0.01637 2.16247 A57 2.13802 0.00604 0.00000 0.01719 0.01722 2.15524 D1 -3.11206 -0.00105 0.00000 -0.00373 -0.00374 -3.11580 D2 1.05742 0.00556 0.00000 0.01605 0.01653 1.07394 D3 -0.99666 -0.00472 0.00000 -0.01324 -0.01371 -1.01036 D4 1.06750 0.00193 0.00000 0.00847 0.00859 1.07609 D5 3.12585 0.00037 0.00000 0.00148 0.00147 3.12732 D6 -1.05131 0.00034 0.00000 0.00181 0.00171 -1.04961 D7 -1.06550 -0.00293 0.00000 -0.00993 -0.01012 -1.07562 D8 -3.11122 0.00069 0.00000 0.00103 0.00106 -3.11016 D9 1.06851 0.00045 0.00000 0.00096 0.00112 1.06963 D10 -2.87160 -0.00317 0.00000 -0.01022 -0.01021 -2.88181 D11 -0.70466 -0.00165 0.00000 -0.00662 -0.00666 -0.71131 D12 1.31192 0.00044 0.00000 0.00057 0.00072 1.31264 D13 2.77955 -0.00093 0.00000 -0.00148 -0.00147 2.77808 D14 0.59635 0.00183 0.00000 0.00579 0.00583 0.60219 D15 -1.45725 0.00241 0.00000 0.00882 0.00881 -1.44844 D16 0.94276 -0.00088 0.00000 -0.00651 -0.00655 0.93621 D17 -1.10198 -0.00340 0.00000 -0.01260 -0.01258 -1.11456 D18 3.02390 -0.00046 0.00000 -0.00194 -0.00190 3.02200 D19 -2.19653 -0.00080 0.00000 -0.00621 -0.00626 -2.20280 D20 2.04192 -0.00332 0.00000 -0.01230 -0.01229 2.02962 D21 -0.11539 -0.00037 0.00000 -0.00164 -0.00161 -0.11700 D22 -0.01040 -0.00139 0.00000 -0.00569 -0.00562 -0.01603 D23 3.12540 -0.00059 0.00000 -0.00261 -0.00258 3.12282 D24 3.12927 -0.00146 0.00000 -0.00594 -0.00587 3.12340 D25 -0.01810 -0.00066 0.00000 -0.00286 -0.00283 -0.02093 D26 -3.12993 0.00111 0.00000 0.00473 0.00476 -3.12518 D27 0.00617 0.00024 0.00000 0.00101 0.00105 0.00722 D28 0.01355 0.00118 0.00000 0.00497 0.00499 0.01854 D29 -3.13353 0.00031 0.00000 0.00125 0.00128 -3.13225 D30 3.10606 0.00076 0.00000 0.00313 0.00311 3.10917 D31 -0.02919 -0.00004 0.00000 -0.00012 -0.00017 -0.02936 D32 -0.03346 -0.00092 0.00000 -0.00387 -0.00387 -0.03733 D33 3.11448 -0.00173 0.00000 -0.00712 -0.00715 3.10733 D34 0.02106 -0.00054 0.00000 -0.00205 -0.00207 0.01899 D35 -3.11892 -0.00091 0.00000 -0.00364 -0.00363 -3.12255 D36 -3.12261 0.00115 0.00000 0.00494 0.00491 -3.11770 D37 0.02059 0.00078 0.00000 0.00336 0.00335 0.02394 D38 3.13826 -0.00027 0.00000 -0.00138 -0.00138 3.13689 D39 -0.01048 0.00004 0.00000 0.00014 0.00016 -0.01032 D40 -0.00069 0.00040 0.00000 0.00185 0.00186 0.00117 D41 3.13930 0.00076 0.00000 0.00341 0.00341 -3.14048 D42 -0.00870 0.00059 0.00000 0.00274 0.00278 -0.00591 D43 3.12646 0.00062 0.00000 0.00273 0.00279 3.12925 D44 -0.00293 -0.00115 0.00000 -0.00489 -0.00489 -0.00783 D45 -3.13918 -0.00026 0.00000 -0.00115 -0.00108 -3.14026 D46 1.04507 0.00080 0.00000 0.00531 0.00526 1.05033 D47 3.12352 0.00312 0.00000 0.01082 0.01081 3.13433 D48 -1.00007 -0.00030 0.00000 -0.00061 -0.00067 -1.00074 D49 3.14078 0.00166 0.00000 0.00841 0.00846 -3.13395 D50 -1.06396 0.00398 0.00000 0.01392 0.01400 -1.04996 D51 1.09563 0.00057 0.00000 0.00249 0.00253 1.09816 D52 -1.04805 -0.00203 0.00000 -0.00558 -0.00560 -1.05365 D53 1.03040 0.00029 0.00000 -0.00007 -0.00006 1.03034 D54 -3.09319 -0.00313 0.00000 -0.01149 -0.01153 -3.10472 D55 2.68414 -0.00094 0.00000 -0.00413 -0.00411 2.68003 D56 0.51743 0.00429 0.00000 0.01228 0.01234 0.52978 D57 -1.51913 0.00503 0.00000 0.01669 0.01669 -1.50244 D58 -1.49303 -0.00362 0.00000 -0.01084 -0.01083 -1.50387 D59 2.62345 0.00161 0.00000 0.00557 0.00562 2.62907 D60 0.58688 0.00235 0.00000 0.00997 0.00996 0.59685 D61 0.67488 -0.00714 0.00000 -0.02498 -0.02496 0.64992 D62 -1.49182 -0.00191 0.00000 -0.00857 -0.00851 -1.50033 D63 2.75480 -0.00117 0.00000 -0.00416 -0.00416 2.75063 D64 -2.37842 0.00400 0.00000 0.01381 0.01385 -2.36457 D65 -0.23824 -0.00180 0.00000 -0.00460 -0.00463 -0.24286 D66 1.82411 -0.00317 0.00000 -0.01103 -0.01099 1.81313 D67 1.78583 0.00564 0.00000 0.01844 0.01850 1.80432 D68 -2.35717 -0.00016 0.00000 0.00002 0.00002 -2.35715 D69 -0.29482 -0.00154 0.00000 -0.00641 -0.00634 -0.30116 D70 -0.35294 0.00565 0.00000 0.01978 0.01976 -0.33317 D71 1.78725 -0.00015 0.00000 0.00136 0.00129 1.78854 D72 -2.43359 -0.00152 0.00000 -0.00507 -0.00507 -2.43866 D73 -0.19301 0.00035 0.00000 0.00074 0.00077 -0.19225 D74 -2.30776 -0.00195 0.00000 -0.00419 -0.00422 -2.31198 D75 1.88355 0.00163 0.00000 0.00754 0.00755 1.89110 D76 1.94789 0.00207 0.00000 0.00305 0.00314 1.95103 D77 -0.16685 -0.00023 0.00000 -0.00188 -0.00185 -0.16871 D78 -2.25873 0.00335 0.00000 0.00985 0.00992 -2.24881 D79 -2.27813 -0.00129 0.00000 -0.00726 -0.00723 -2.28536 D80 1.89031 -0.00359 0.00000 -0.01219 -0.01222 1.87809 D81 -0.20157 -0.00001 0.00000 -0.00046 -0.00045 -0.20202 D82 0.01725 -0.00001 0.00000 0.00000 0.00001 0.01727 D83 -3.11910 0.00004 0.00000 0.00017 0.00016 -3.11894 D84 -3.12922 0.00058 0.00000 0.00245 0.00251 -3.12672 D85 0.01761 0.00063 0.00000 0.00261 0.00265 0.02026 D86 0.00126 -0.00008 0.00000 -0.00042 -0.00043 0.00083 D87 3.13602 -0.00008 0.00000 -0.00048 -0.00047 3.13554 D88 -3.13307 -0.00040 0.00000 -0.00198 -0.00200 -3.13507 D89 0.00169 -0.00039 0.00000 -0.00204 -0.00205 -0.00036 Item Value Threshold Converged? Maximum Force 0.086941 0.002500 NO RMS Force 0.015366 0.001667 NO Maximum Displacement 0.162148 0.010000 NO RMS Displacement 0.035350 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.952919 0.000000 3 O 4.613612 2.661321 0.000000 4 O 2.816744 3.588479 3.524663 0.000000 5 O 8.597317 7.195937 9.078497 6.444995 0.000000 6 N 5.082704 3.250850 4.744613 2.337751 4.567025 7 N 5.130142 4.590928 5.655630 3.167443 4.022220 8 N 7.187436 6.455492 7.914878 5.345275 2.271806 9 N 7.012433 4.956833 6.887808 4.455953 3.025155 10 C 1.424104 4.930912 3.460048 2.416356 8.413107 11 C 4.203067 2.473253 3.384000 1.426313 5.967931 12 C 2.405956 3.571771 2.470466 1.433657 7.769857 13 C 4.715282 1.420763 2.464965 2.349463 6.646985 14 C 3.819077 2.477766 1.425214 2.387907 7.879777 15 C 5.410125 4.111900 5.571212 2.967092 3.580689 16 C 7.469738 6.221432 7.956234 5.320226 1.233500 17 C 6.618617 5.044860 6.812224 4.208093 2.349520 18 C 6.153898 5.777673 6.925979 4.472036 3.463451 19 C 6.166260 3.932838 5.733024 3.498228 4.254610 20 H 0.972850 6.766496 5.301776 3.681952 9.137705 21 H 6.531304 0.975121 3.625837 3.935340 6.530460 22 H 4.360575 3.628079 0.973816 3.915245 9.792635 23 H 4.425560 4.346208 4.989195 2.720735 5.013745 24 H 2.073158 5.299322 3.317659 3.362530 9.437125 25 H 2.072402 5.091556 3.948471 2.676832 7.959306 26 H 4.556787 2.573983 3.405461 2.065510 6.596307 27 H 2.621256 3.871280 2.503534 2.057404 8.440881 28 H 5.107017 2.041444 3.249426 2.822576 6.121490 29 H 4.033652 3.120464 2.043992 3.025203 8.091683 30 H 6.285200 6.353453 7.242814 4.983088 4.306026 31 H 6.501122 4.000922 5.770132 3.900179 5.132261 6 7 8 9 10 6 N 0.000000 7 N 2.487647 0.000000 8 N 4.057860 2.337651 0.000000 9 N 2.246908 3.541032 3.718899 0.000000 10 C 4.672735 4.628978 6.870847 6.804486 0.000000 11 C 1.437489 3.155854 5.180494 3.628568 3.622292 12 C 3.559194 4.205601 6.507168 5.769249 1.526557 13 C 2.525830 3.484332 5.599909 4.606163 3.695983 14 C 3.702744 4.284399 6.580547 5.920532 2.594933 15 C 1.362102 1.362729 2.713580 2.252430 5.007023 16 C 3.573687 2.789263 1.372605 2.568153 7.219998 17 C 2.217694 2.405168 2.393135 1.362433 6.346046 18 C 3.652858 1.354587 1.300794 4.067853 5.731978 19 C 1.374455 3.527657 4.463629 1.325936 5.905315 20 H 5.899025 5.627212 7.592163 7.784254 1.936587 21 H 2.958373 4.425487 6.021646 4.302125 5.597690 22 H 5.473052 6.195786 8.506042 7.669894 3.219939 23 H 2.786569 0.992492 3.226964 4.309536 3.782214 24 H 5.588508 5.581016 7.848670 7.776005 1.098427 25 H 4.653989 4.041030 6.214631 6.711028 1.098355 26 H 2.078607 4.196528 6.088863 3.917148 4.113319 27 H 4.051164 5.127851 7.374514 6.170932 2.144585 28 H 2.648707 2.837304 4.869456 4.539064 4.034148 29 H 4.311401 4.280457 6.544841 6.484034 2.646704 30 H 4.535895 2.069185 2.035257 5.122477 5.822476 31 H 2.155745 4.523429 5.517662 2.107547 6.283773 11 12 13 14 15 11 C 0.000000 12 C 2.290457 0.000000 13 C 1.545862 2.433876 0.000000 14 C 2.426081 1.550444 1.541047 0.000000 15 C 2.515140 4.218152 3.230837 4.336719 0.000000 16 C 4.912626 6.610390 5.546112 6.715076 2.438995 17 C 3.625070 5.527789 4.421577 5.655181 1.397602 18 C 4.490528 5.491623 4.756416 5.548315 2.330042 19 C 2.511411 4.718351 3.616455 4.879845 2.179795 20 H 5.083068 3.236715 5.493794 4.517143 6.078361 21 H 2.624352 4.228654 1.932128 3.291400 3.768642 22 H 4.080025 2.617533 3.281725 1.934780 6.238508 23 H 2.978100 3.511610 3.081687 3.577660 2.057414 24 H 4.412018 2.156098 4.223169 2.842470 5.985272 25 H 3.824121 2.163546 3.754082 2.842883 4.693840 26 H 1.098073 2.653558 2.163166 2.865360 3.376596 27 H 2.710697 1.098478 3.035480 2.180183 4.935637 28 H 2.182414 3.072000 1.097279 2.162932 2.876368 29 H 3.230636 2.203717 2.169962 1.097874 4.650238 30 H 5.179729 5.824394 5.266619 5.850282 3.279669 31 H 2.835796 4.975066 3.948227 5.145241 3.202771 16 17 18 19 20 16 C 0.000000 17 C 1.444302 0.000000 18 C 2.347470 2.724808 0.000000 19 C 3.567898 2.139289 4.440892 0.000000 20 H 8.007859 7.282707 6.517292 7.016589 0.000000 21 H 5.649264 4.483220 5.517324 3.398304 7.361469 22 H 8.638269 7.533439 7.442176 6.517746 4.936404 23 H 3.781190 3.306621 2.050432 4.038679 4.879475 24 H 8.232469 7.347183 6.669542 6.814572 2.303026 25 H 6.743432 6.047441 5.001641 5.973595 2.279037 26 H 5.646995 4.260062 5.507321 2.624044 5.504060 27 H 7.336197 6.145389 6.439742 5.002021 3.511815 28 H 4.991031 4.076748 3.977096 3.816666 5.775653 29 H 6.890973 6.010360 5.404043 5.584828 4.539796 30 H 3.294887 3.781850 1.057069 5.437735 6.504994 31 H 4.564637 3.164358 5.493503 1.062546 7.409327 21 22 23 24 25 21 H 0.000000 22 H 4.590068 0.000000 23 H 4.392037 5.433325 0.000000 24 H 6.084829 2.784748 4.683871 0.000000 25 H 5.678534 3.800813 3.115342 1.784288 0.000000 26 H 2.742875 4.117196 4.068378 4.789719 4.552956 27 H 4.562262 2.555523 4.522591 2.487558 3.059504 28 H 2.254931 3.980195 2.445664 4.609985 3.782141 29 H 3.883634 2.263872 3.442708 2.752179 2.540916 30 H 6.194537 7.663605 2.357848 6.686051 4.946305 31 H 3.487176 6.569153 4.936287 7.119664 6.517299 26 27 28 29 30 26 H 0.000000 27 H 2.617633 0.000000 28 H 3.049538 3.890380 0.000000 29 H 3.861083 3.019136 2.273564 0.000000 30 H 6.244107 6.842434 4.408679 5.515812 0.000000 31 H 2.509851 5.035482 4.379544 5.989231 6.478057 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.116184 2.646131 1.341320 2 8 0 1.549462 -2.608038 -0.977371 3 8 0 3.892354 -1.355621 -0.819457 4 8 0 1.382421 0.484760 0.834775 5 8 0 -5.013883 0.126582 0.129817 6 7 0 -0.573075 -0.786895 0.679825 7 7 0 -1.227804 1.045970 -0.869474 8 7 0 -3.534689 1.369018 -1.065775 9 7 0 -2.653166 -1.339912 1.324795 10 6 0 3.210100 1.900410 0.131712 11 6 0 0.860963 -0.819235 0.585681 12 6 0 2.744164 0.469232 0.386682 13 6 0 1.432179 -1.203478 -0.798428 14 6 0 2.782264 -0.462386 -0.852072 15 6 0 -1.435930 0.036881 0.022407 16 6 0 -3.843059 0.385046 -0.159821 17 6 0 -2.726300 -0.324102 0.419806 18 6 0 -2.311465 1.670356 -1.389787 19 6 0 -1.359528 -1.593553 1.467176 20 1 0 3.398876 3.551687 1.125701 21 1 0 0.644034 -2.963946 -0.911108 22 1 0 4.688181 -0.794456 -0.827965 23 1 0 -0.308705 1.318077 -1.126876 24 1 0 4.250932 1.887498 -0.219067 25 1 0 2.584826 2.365849 -0.642099 26 1 0 1.260031 -1.515475 1.335187 27 1 0 3.359821 0.040662 1.189146 28 1 0 0.782741 -0.819811 -1.595330 29 1 0 2.847861 0.111985 -1.785411 30 1 0 -2.142930 2.440249 -2.094241 31 1 0 -0.977158 -2.345125 2.113656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6846099 0.2306607 0.2030176 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1509.5343000824 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.325340229 A.U. after 13 cycles Convg = 0.9384D-08 -V/T = 2.0085 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.032235666 RMS 0.005273832 Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.82D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00292 0.00974 0.01224 0.01333 Eigenvalues --- 0.01338 0.01378 0.01822 0.02265 0.02280 Eigenvalues --- 0.02346 0.02360 0.02400 0.02408 0.02550 Eigenvalues --- 0.02606 0.02840 0.02893 0.03000 0.03627 Eigenvalues --- 0.04127 0.04778 0.04966 0.05135 0.05251 Eigenvalues --- 0.05295 0.05812 0.05826 0.06051 0.06261 Eigenvalues --- 0.07939 0.08641 0.10571 0.11285 0.13551 Eigenvalues --- 0.13708 0.15593 0.15869 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.17012 0.19216 Eigenvalues --- 0.20057 0.22069 0.22273 0.23633 0.24428 Eigenvalues --- 0.24879 0.24999 0.25000 0.25118 0.25827 Eigenvalues --- 0.27095 0.27909 0.28147 0.33872 0.34086 Eigenvalues --- 0.34306 0.34384 0.34580 0.34598 0.38483 Eigenvalues --- 0.38602 0.39636 0.40220 0.41190 0.41435 Eigenvalues --- 0.41865 0.44280 0.45416 0.48744 0.49956 Eigenvalues --- 0.50902 0.51071 0.51301 0.51834 0.54010 Eigenvalues --- 0.54262 0.56299 0.59240 0.60015 0.61756 Eigenvalues --- 0.67511 0.981261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 DIIS coeff's: 1.48401 -0.48401 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 0.437 Iteration 1 RMS(Cart)= 0.06562566 RMS(Int)= 0.00146476 Iteration 2 RMS(Cart)= 0.00237287 RMS(Int)= 0.00008275 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00008273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008273 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69117 -0.00254 0.00016 -0.00416 -0.00400 2.68717 R2 1.83842 -0.00328 -0.00297 -0.00029 -0.00326 1.83516 R3 2.68485 -0.00544 -0.00238 -0.00518 -0.00756 2.67729 R4 1.84271 -0.00349 -0.00288 -0.00069 -0.00357 1.83914 R5 2.69326 -0.00362 -0.00075 -0.00462 -0.00537 2.68789 R6 1.84025 -0.00356 -0.00306 -0.00054 -0.00360 1.83665 R7 2.69534 -0.00141 -0.00149 -0.00263 -0.00407 2.69127 R8 2.70922 0.00228 0.00098 0.00151 0.00251 2.71173 R9 2.33098 -0.01064 0.00500 -0.01282 -0.00782 2.32316 R10 2.71646 0.00142 0.00084 0.00110 0.00194 2.71840 R11 2.57400 0.00733 0.00606 0.00129 0.00736 2.58136 R12 2.59734 0.01313 0.00893 0.00439 0.01331 2.61065 R13 2.57518 0.00758 0.00793 -0.00187 0.00607 2.58125 R14 2.55980 0.01862 0.01444 0.00142 0.01588 2.57568 R15 1.87554 0.01802 0.02193 -0.00784 0.01410 1.88964 R16 2.59385 0.03224 0.02218 0.00671 0.02889 2.62274 R17 2.45814 -0.00866 0.00148 -0.00980 -0.00830 2.44984 R18 2.57463 0.01303 0.00942 0.00252 0.01193 2.58655 R19 2.50566 -0.01585 -0.00770 -0.00890 -0.01662 2.48904 R20 2.88478 -0.00651 -0.00726 -0.00311 -0.01037 2.87440 R21 2.07573 0.00290 0.00264 0.00148 0.00412 2.07985 R22 2.07559 0.00267 0.00256 0.00118 0.00373 2.07932 R23 2.92126 0.00060 0.00060 -0.00097 -0.00042 2.92083 R24 2.07506 0.00030 -0.00009 0.00071 0.00062 2.07568 R25 2.92991 0.00057 0.00036 0.00367 0.00404 2.93396 R26 2.07582 0.00092 0.00084 0.00048 0.00133 2.07715 R27 2.91216 0.00040 -0.00154 0.00628 0.00470 2.91686 R28 2.07356 0.00177 0.00143 0.00118 0.00262 2.07618 R29 2.07468 0.00160 0.00139 0.00092 0.00232 2.07700 R30 2.64108 -0.00725 -0.00021 -0.01023 -0.01045 2.63064 R31 2.72933 0.01896 0.02137 -0.00213 0.01922 2.74855 R32 1.99757 0.02290 0.02615 -0.00425 0.02190 2.01947 R33 2.00792 0.01406 0.01621 -0.00146 0.01475 2.02267 A1 1.85459 0.00492 0.00419 0.01069 0.01489 1.86948 A2 1.85003 0.00332 0.00289 0.00709 0.00998 1.86001 A3 1.84956 0.00382 0.00349 0.00776 0.01125 1.86082 A4 1.85748 -0.00256 -0.00429 -0.00460 -0.00908 1.84840 A5 2.23185 0.00251 0.00052 0.00509 0.00561 2.23746 A6 2.20823 0.00108 -0.00092 0.00388 0.00296 2.21118 A7 1.84311 -0.00358 0.00041 -0.00897 -0.00857 1.83454 A8 2.06070 -0.00805 -0.00834 -0.01061 -0.01903 2.04167 A9 2.11086 0.00390 0.00396 0.00520 0.00902 2.11988 A10 2.11162 0.00415 0.00437 0.00529 0.00953 2.12115 A11 2.14330 -0.00439 -0.00265 -0.00443 -0.00703 2.13626 A12 1.84037 0.00051 0.00134 -0.00349 -0.00220 1.83817 A13 1.90597 -0.00469 -0.00604 -0.00048 -0.00650 1.89947 A14 1.91760 0.00412 0.00520 0.00769 0.01275 1.93034 A15 1.91661 0.00469 0.00580 0.01339 0.01912 1.93573 A16 1.90873 -0.00238 -0.00310 -0.00925 -0.01237 1.89636 A17 1.91899 -0.00121 -0.00164 -0.00427 -0.00591 1.91308 A18 1.89592 -0.00050 -0.00001 -0.00716 -0.00747 1.88846 A19 1.90998 -0.00152 -0.00269 0.00308 0.00048 1.91045 A20 1.82195 0.00133 0.00210 -0.00318 -0.00131 1.82064 A21 1.90457 0.00304 0.00325 0.02342 0.02677 1.93134 A22 2.01846 0.00072 0.00080 -0.00044 0.00042 2.01888 A23 1.90934 -0.00252 -0.00221 -0.01640 -0.01871 1.89064 A24 1.89574 -0.00065 -0.00080 -0.00370 -0.00462 1.89111 A25 1.90918 -0.00021 -0.00134 0.00231 0.00102 1.91020 A26 1.85414 0.00131 0.00273 0.00041 0.00304 1.85718 A27 1.88415 0.00056 0.00066 0.00971 0.01037 1.89452 A28 2.00687 -0.00157 -0.00203 -0.00227 -0.00422 2.00265 A29 1.89307 0.00191 0.00212 0.00413 0.00613 1.89920 A30 1.91289 -0.00192 -0.00203 -0.01346 -0.01551 1.89738 A31 1.97034 0.00232 0.00240 0.00179 0.00421 1.97455 A32 1.98091 -0.00361 -0.00370 -0.01096 -0.01456 1.96635 A33 1.87869 0.00314 0.00315 0.02279 0.02592 1.90461 A34 1.80838 -0.00036 -0.00049 -0.00808 -0.00893 1.79946 A35 1.92266 -0.00210 -0.00174 -0.00728 -0.00911 1.91355 A36 1.90190 0.00035 0.00012 0.00014 0.00034 1.90224 A37 1.95783 0.00328 0.00356 0.00192 0.00535 1.96318 A38 1.96079 -0.00399 -0.00397 -0.01481 -0.01862 1.94217 A39 1.87633 0.00296 0.00299 0.02144 0.02439 1.90073 A40 1.81277 -0.00115 -0.00169 -0.00164 -0.00357 1.80920 A41 1.94587 -0.00189 -0.00147 -0.00655 -0.00800 1.93787 A42 1.91084 0.00049 0.00031 -0.00195 -0.00158 1.90927 A43 2.30094 -0.00593 -0.00361 -0.00852 -0.01214 2.28879 A44 1.86651 -0.00037 -0.00233 0.00493 0.00259 1.86910 A45 2.11574 0.00630 0.00594 0.00361 0.00953 2.12526 A46 2.11582 0.00097 0.00469 -0.00647 -0.00178 2.11404 A47 2.13745 0.00735 0.00343 0.01228 0.01571 2.15316 A48 2.02990 -0.00831 -0.00812 -0.00578 -0.01392 2.01599 A49 1.90910 0.00117 0.00076 0.00093 0.00170 1.91080 A50 2.31062 -0.00571 -0.00440 -0.00666 -0.01104 2.29959 A51 2.06344 0.00453 0.00364 0.00573 0.00934 2.07279 A52 2.15296 0.00991 0.00952 0.01142 0.02098 2.17394 A53 2.05347 -0.00937 -0.00789 -0.01671 -0.02463 2.02884 A54 2.07676 -0.00053 -0.00163 0.00529 0.00364 2.08040 A55 1.96543 0.00225 -0.00018 0.00640 0.00617 1.97160 A56 2.16247 -0.00660 -0.00346 -0.01755 -0.02101 2.14146 A57 2.15524 0.00434 0.00364 0.01107 0.01470 2.16995 D1 -3.11580 -0.00065 -0.00079 -0.00479 -0.00560 -3.12140 D2 1.07394 0.00266 0.00350 0.00216 0.00587 1.07981 D3 -1.01036 -0.00217 -0.00290 -0.00207 -0.00516 -1.01552 D4 1.07609 0.00165 0.00182 0.03635 0.03837 1.11446 D5 3.12732 0.00030 0.00031 0.01944 0.01968 -3.13619 D6 -1.04961 0.00065 0.00036 0.02856 0.02878 -1.02083 D7 -1.07562 -0.00179 -0.00214 -0.02419 -0.02657 -1.10218 D8 -3.11016 0.00012 0.00022 -0.01360 -0.01334 -3.12350 D9 1.06963 -0.00002 0.00024 -0.01639 -0.01595 1.05369 D10 -2.88181 -0.00230 -0.00216 -0.02361 -0.02572 -2.90753 D11 -0.71131 -0.00146 -0.00141 -0.02436 -0.02574 -0.73706 D12 1.31264 -0.00015 0.00015 -0.01961 -0.01942 1.29322 D13 2.77808 -0.00008 -0.00031 -0.00398 -0.00434 2.77374 D14 0.60219 0.00113 0.00123 -0.00286 -0.00174 0.60045 D15 -1.44844 0.00240 0.00186 0.00776 0.00958 -1.43886 D16 0.93621 -0.00147 -0.00139 -0.05649 -0.05794 0.87826 D17 -1.11456 -0.00255 -0.00266 -0.05435 -0.05687 -1.17144 D18 3.02200 -0.00020 -0.00040 -0.03597 -0.03638 2.98562 D19 -2.20280 -0.00158 -0.00133 -0.06104 -0.06247 -2.26526 D20 2.02962 -0.00267 -0.00260 -0.05890 -0.06140 1.96822 D21 -0.11700 -0.00031 -0.00034 -0.04052 -0.04091 -0.15791 D22 -0.01603 -0.00123 -0.00119 -0.02265 -0.02372 -0.03975 D23 3.12282 -0.00057 -0.00055 -0.01166 -0.01214 3.11068 D24 3.12340 -0.00113 -0.00124 -0.01884 -0.01995 3.10345 D25 -0.02093 -0.00047 -0.00060 -0.00785 -0.00837 -0.02931 D26 -3.12518 0.00095 0.00101 0.01652 0.01756 -3.10762 D27 0.00722 0.00032 0.00022 0.00681 0.00712 0.01434 D28 0.01854 0.00085 0.00106 0.01277 0.01386 0.03240 D29 -3.13225 0.00022 0.00027 0.00307 0.00342 -3.12883 D30 3.10917 0.00062 0.00066 0.00959 0.01019 3.11936 D31 -0.02936 -0.00010 -0.00004 -0.00270 -0.00281 -0.03216 D32 -0.03733 -0.00100 -0.00082 -0.01714 -0.01798 -0.05531 D33 3.10733 -0.00173 -0.00151 -0.02943 -0.03098 3.07635 D34 0.01899 -0.00043 -0.00044 -0.00604 -0.00652 0.01247 D35 -3.12255 -0.00077 -0.00077 -0.01113 -0.01188 -3.13443 D36 -3.11770 0.00120 0.00104 0.02070 0.02168 -3.09602 D37 0.02394 0.00086 0.00071 0.01561 0.01632 0.04027 D38 3.13689 -0.00030 -0.00029 -0.00467 -0.00492 3.13197 D39 -0.01032 -0.00003 0.00003 0.00014 0.00020 -0.01012 D40 0.00117 0.00042 0.00039 0.00730 0.00770 0.00887 D41 -3.14048 0.00077 0.00072 0.01245 0.01321 -3.12727 D42 -0.00591 0.00047 0.00059 0.00662 0.00727 0.00135 D43 3.12925 0.00054 0.00059 0.00760 0.00829 3.13754 D44 -0.00783 -0.00085 -0.00104 -0.01213 -0.01322 -0.02104 D45 -3.14026 -0.00016 -0.00023 -0.00230 -0.00236 3.14056 D46 1.05033 0.00139 0.00111 0.11431 0.11544 1.16577 D47 3.13433 0.00188 0.00229 0.11503 0.11729 -3.03157 D48 -1.00074 -0.00025 -0.00014 0.09902 0.09883 -0.90191 D49 -3.13395 0.00211 0.00179 0.11779 0.11960 -3.01435 D50 -1.04996 0.00260 0.00296 0.11850 0.12145 -0.92851 D51 1.09816 0.00047 0.00054 0.10250 0.10299 1.20115 D52 -1.05365 -0.00069 -0.00119 0.10078 0.09966 -0.95399 D53 1.03034 -0.00020 -0.00001 0.10149 0.10151 1.13185 D54 -3.10472 -0.00233 -0.00244 0.08549 0.08305 -3.02167 D55 2.68003 -0.00118 -0.00087 0.02220 0.02134 2.70136 D56 0.52978 0.00217 0.00261 0.03996 0.04262 0.57240 D57 -1.50244 0.00291 0.00353 0.04739 0.05091 -1.45153 D58 -1.50387 -0.00172 -0.00229 0.02355 0.02125 -1.48262 D59 2.62907 0.00163 0.00119 0.04131 0.04254 2.67161 D60 0.59685 0.00237 0.00211 0.04874 0.05083 0.64768 D61 0.64992 -0.00504 -0.00528 -0.00141 -0.00666 0.64326 D62 -1.50033 -0.00170 -0.00180 0.01635 0.01463 -1.48570 D63 2.75063 -0.00096 -0.00088 0.02377 0.02292 2.77355 D64 -2.36457 0.00324 0.00293 0.04482 0.04783 -2.31674 D65 -0.24286 -0.00053 -0.00098 0.02695 0.02600 -0.21686 D66 1.81313 -0.00153 -0.00232 0.02052 0.01829 1.83141 D67 1.80432 0.00354 0.00391 0.04301 0.04698 1.85130 D68 -2.35715 -0.00023 0.00000 0.02514 0.02515 -2.33200 D69 -0.30116 -0.00123 -0.00134 0.01871 0.01743 -0.28373 D70 -0.33317 0.00364 0.00418 0.04969 0.05383 -0.27934 D71 1.78854 -0.00012 0.00027 0.03182 0.03201 1.82054 D72 -2.43866 -0.00112 -0.00107 0.02540 0.02429 -2.41437 D73 -0.19225 0.00011 0.00016 -0.03593 -0.03577 -0.22802 D74 -2.31198 -0.00097 -0.00089 -0.02922 -0.03012 -2.34210 D75 1.89110 0.00161 0.00160 -0.01977 -0.01816 1.87295 D76 1.95103 0.00067 0.00066 -0.04539 -0.04457 1.90646 D77 -0.16871 -0.00041 -0.00039 -0.03868 -0.03892 -0.20763 D78 -2.24881 0.00217 0.00210 -0.02923 -0.02695 -2.27576 D79 -2.28536 -0.00178 -0.00153 -0.05783 -0.05937 -2.34473 D80 1.87809 -0.00286 -0.00259 -0.05112 -0.05372 1.82437 D81 -0.20202 -0.00027 -0.00010 -0.04167 -0.04175 -0.24377 D82 0.01727 0.00005 0.00000 0.00103 0.00103 0.01830 D83 -3.11894 0.00003 0.00003 0.00026 0.00024 -3.11870 D84 -3.12672 0.00060 0.00053 0.01058 0.01125 -3.11547 D85 0.02026 0.00058 0.00056 0.00981 0.01046 0.03072 D86 0.00083 -0.00020 -0.00009 -0.00451 -0.00460 -0.00377 D87 3.13554 -0.00014 -0.00010 -0.00347 -0.00353 3.13201 D88 -3.13507 -0.00046 -0.00042 -0.00931 -0.00978 3.13833 D89 -0.00036 -0.00040 -0.00043 -0.00827 -0.00871 -0.00907 Item Value Threshold Converged? Maximum Force 0.032236 0.002500 NO RMS Force 0.005274 0.001667 NO Maximum Displacement 0.299865 0.010000 NO RMS Displacement 0.066051 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.954914 0.000000 3 O 4.577292 2.622819 0.000000 4 O 2.871922 3.588651 3.512416 0.000000 5 O 8.738388 7.201513 9.082687 6.457236 0.000000 6 N 5.156771 3.241752 4.704484 2.337230 4.583328 7 N 5.167178 4.654959 5.712806 3.112924 4.042302 8 N 7.279874 6.508599 7.971517 5.327132 2.280681 9 N 7.136476 4.912131 6.824429 4.475476 3.042168 10 C 1.421987 4.914074 3.480075 2.413750 8.447417 11 C 4.238243 2.473222 3.338529 1.424160 5.985549 12 C 2.394167 3.573149 2.474382 1.434987 7.794125 13 C 4.730342 1.416762 2.449301 2.346429 6.670368 14 C 3.806380 2.464740 1.422371 2.393416 7.926680 15 C 5.494026 4.136776 5.581108 2.952893 3.590488 16 C 7.597060 6.242158 7.976337 5.325643 1.229361 17 C 6.727365 5.036907 6.791685 4.205462 2.365099 18 C 6.210338 5.849370 7.005554 4.430084 3.463651 19 C 6.273284 3.891195 5.662088 3.526090 4.262866 20 H 0.971127 6.769479 5.288251 3.723957 9.279438 21 H 6.562265 0.973232 3.587341 3.951780 6.536442 22 H 4.333367 3.587884 0.971914 3.927730 9.826208 23 H 4.403840 4.449412 5.082393 2.637377 5.040602 24 H 2.081997 5.227514 3.308483 3.353210 9.435580 25 H 2.085566 5.079125 4.020438 2.625025 7.948596 26 H 4.586382 2.569792 3.331752 2.082889 6.597135 27 H 2.570506 3.884066 2.485735 2.066607 8.455018 28 H 5.105570 2.057740 3.256333 2.788275 6.158633 29 H 4.022346 3.100757 2.060126 3.034608 8.176770 30 H 6.296566 6.445749 7.345977 4.920405 4.322308 31 H 6.594253 3.919437 5.647227 3.928138 5.156042 6 7 8 9 10 6 N 0.000000 7 N 2.487319 0.000000 8 N 4.071330 2.354352 0.000000 9 N 2.250176 3.550037 3.735365 0.000000 10 C 4.674219 4.602509 6.878682 6.830058 0.000000 11 C 1.438514 3.156080 5.196044 3.631401 3.610530 12 C 3.558151 4.196510 6.521413 5.779111 1.521068 13 C 2.526828 3.543765 5.653231 4.590545 3.679402 14 C 3.709524 4.355677 6.655856 5.920184 2.588643 15 C 1.365999 1.365938 2.722180 2.254372 5.011956 16 C 3.588330 2.813626 1.387892 2.576929 7.249781 17 C 2.218457 2.409542 2.404228 1.368744 6.359386 18 C 3.652900 1.362991 1.296401 4.067592 5.722178 19 C 1.381499 3.531089 4.473470 1.317142 5.928797 20 H 5.966598 5.658563 7.681725 7.905881 1.943670 21 H 2.969504 4.494048 6.074643 4.266778 5.589863 22 H 5.454778 6.274015 8.589614 7.632817 3.274642 23 H 2.792499 0.999953 3.248944 4.324854 3.722489 24 H 5.561453 5.522445 7.820421 7.771000 1.100608 25 H 4.617030 3.979220 6.184094 6.691861 1.100331 26 H 2.066253 4.187217 6.091123 3.900720 4.114673 27 H 4.046149 5.107494 7.376302 6.174458 2.144842 28 H 2.655907 2.914178 4.937310 4.538032 3.982509 29 H 4.339906 4.396874 6.665758 6.510813 2.629666 30 H 4.537074 2.070736 2.043128 5.132597 5.783593 31 H 2.156789 4.527338 5.537241 2.114382 6.297865 11 12 13 14 15 11 C 0.000000 12 C 2.282005 0.000000 13 C 1.545637 2.434103 0.000000 14 C 2.419308 1.552584 1.543534 0.000000 15 C 2.522989 4.225272 3.263326 4.381403 0.000000 16 C 4.930233 6.634132 5.580368 6.772160 2.449865 17 C 3.627121 5.533711 4.428938 5.679775 1.392074 18 C 4.496544 5.496073 4.822244 5.636166 2.326534 19 C 2.520460 4.730062 3.601155 4.873594 2.181381 20 H 5.112831 3.231141 5.508915 4.514696 6.156583 21 H 2.649353 4.241669 1.934135 3.285731 3.802875 22 H 4.052601 2.642160 3.274807 1.938665 6.271700 23 H 2.981994 3.489866 3.174480 3.674356 2.071572 24 H 4.375438 2.143799 4.150417 2.771136 5.957735 25 H 3.784517 2.155892 3.737489 2.876290 4.658473 26 H 1.098401 2.654275 2.159768 2.846795 3.370538 27 H 2.704924 1.099181 3.042526 2.171103 4.933929 28 H 2.176580 3.046984 1.098665 2.166386 2.919049 29 H 3.235139 2.200764 2.171897 1.099099 4.727442 30 H 5.181993 5.813933 5.342018 5.945719 3.280565 31 H 2.830556 4.971879 3.903401 5.102411 3.207644 16 17 18 19 20 16 C 0.000000 17 C 1.454470 0.000000 18 C 2.352662 2.717646 0.000000 19 C 3.571948 2.135635 4.437552 0.000000 20 H 8.134356 7.388400 6.569996 7.118471 0.000000 21 H 5.670839 4.482791 5.587115 3.373513 7.388981 22 H 8.686877 7.539128 7.547181 6.470577 4.938110 23 H 3.812465 3.318312 2.069596 4.049876 4.849732 24 H 8.226742 7.326983 6.626382 6.811997 2.325976 25 H 6.731053 6.017190 4.959376 5.954180 2.307376 26 H 5.647318 4.246081 5.501354 2.615633 5.530129 27 H 7.348348 6.142756 6.429856 5.010721 3.474471 28 H 5.039790 4.096837 4.061070 3.813249 5.771447 29 H 6.988183 6.067992 5.544402 5.599294 4.539127 30 H 3.315155 3.786052 1.068658 5.440781 6.509022 31 H 4.580598 3.172850 5.495684 1.070353 7.498904 21 22 23 24 25 21 H 0.000000 22 H 4.551994 0.000000 23 H 4.498146 5.541543 0.000000 24 H 6.019690 2.819143 4.598999 0.000000 25 H 5.660741 3.922990 3.022878 1.782860 0.000000 26 H 2.769840 4.059115 4.064706 4.781348 4.527511 27 H 4.590574 2.545441 4.489400 2.519564 3.055776 28 H 2.270601 3.991486 2.563050 4.489066 3.726051 29 H 3.868903 2.284697 3.592197 2.626180 2.594369 30 H 6.284193 7.790288 2.361175 6.614715 4.879502 31 H 3.429413 6.468192 4.943131 7.110986 6.491952 26 27 28 29 30 26 H 0.000000 27 H 2.621751 0.000000 28 H 3.046566 3.876910 0.000000 29 H 3.851178 3.003398 2.280007 0.000000 30 H 6.237180 6.817364 4.502793 5.669020 0.000000 31 H 2.484615 5.030768 4.352907 5.963947 6.484717 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.230705 2.632161 1.309055 2 8 0 1.553509 -2.597233 -0.993433 3 8 0 3.879233 -1.413251 -0.731937 4 8 0 1.366451 0.509266 0.793489 5 8 0 -5.040207 0.079561 0.110859 6 7 0 -0.572683 -0.788054 0.654334 7 7 0 -1.240523 1.120598 -0.794043 8 7 0 -3.566664 1.420932 -0.998599 9 7 0 -2.649067 -1.411947 1.256563 10 6 0 3.208410 1.901293 0.089473 11 6 0 0.862781 -0.802560 0.561839 12 6 0 2.738967 0.483037 0.375517 13 6 0 1.441044 -1.196072 -0.816477 14 6 0 2.809336 -0.482080 -0.838614 15 6 0 -1.450630 0.054685 0.033890 16 6 0 -3.873535 0.368557 -0.147377 17 6 0 -2.732032 -0.347332 0.400308 18 6 0 -2.345605 1.753643 -1.279626 19 6 0 -1.360341 -1.641918 1.402031 20 1 0 3.515061 3.535834 1.095502 21 1 0 0.648144 -2.953523 -0.969944 22 1 0 4.700908 -0.894165 -0.735839 23 1 0 -0.317794 1.439499 -1.010324 24 1 0 4.214934 1.856328 -0.353499 25 1 0 2.532981 2.373957 -0.639302 26 1 0 1.250151 -1.504540 1.312608 27 1 0 3.345341 0.066863 1.192407 28 1 0 0.808829 -0.782110 -1.613976 29 1 0 2.914935 0.075324 -1.779979 30 1 0 -2.167733 2.581580 -1.931479 31 1 0 -0.951084 -2.417300 2.015990 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6886906 0.2299850 0.1998610 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1507.4966907441 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.332416486 A.U. after 13 cycles Convg = 0.7974D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023164496 RMS 0.003429622 Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00254 0.00284 0.00983 0.01146 0.01322 Eigenvalues --- 0.01335 0.01379 0.01815 0.02256 0.02280 Eigenvalues --- 0.02350 0.02362 0.02403 0.02426 0.02546 Eigenvalues --- 0.02560 0.02842 0.02893 0.03015 0.03686 Eigenvalues --- 0.04198 0.04902 0.05043 0.05178 0.05323 Eigenvalues --- 0.05467 0.05910 0.05924 0.05984 0.06177 Eigenvalues --- 0.07936 0.08555 0.10365 0.11223 0.13486 Eigenvalues --- 0.13690 0.15395 0.15592 0.15997 0.16000 Eigenvalues --- 0.16000 0.16002 0.16024 0.16966 0.19171 Eigenvalues --- 0.20029 0.22017 0.22301 0.23683 0.24312 Eigenvalues --- 0.24728 0.24998 0.25042 0.25117 0.25819 Eigenvalues --- 0.27127 0.27883 0.28229 0.33864 0.34094 Eigenvalues --- 0.34293 0.34373 0.34521 0.34597 0.37004 Eigenvalues --- 0.38599 0.38741 0.40215 0.40622 0.41440 Eigenvalues --- 0.41817 0.44347 0.45641 0.47727 0.49808 Eigenvalues --- 0.50919 0.51091 0.51303 0.51835 0.53121 Eigenvalues --- 0.54421 0.56155 0.58497 0.60029 0.62237 Eigenvalues --- 0.68034 0.989441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.942 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.56600 -1.56600 Cosine: 0.942 > 0.500 Length: 1.062 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.11749838 RMS(Int)= 0.00396347 Iteration 2 RMS(Cart)= 0.00659487 RMS(Int)= 0.00036942 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00036929 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036929 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68717 -0.00298 -0.00393 -0.00652 -0.01045 2.67672 R2 1.83516 -0.00168 -0.00320 -0.00022 -0.00342 1.83174 R3 2.67729 -0.00501 -0.00743 -0.00887 -0.01629 2.66100 R4 1.83914 -0.00177 -0.00351 -0.00015 -0.00366 1.83548 R5 2.68789 -0.00409 -0.00528 -0.00881 -0.01408 2.67381 R6 1.83665 -0.00168 -0.00353 0.00022 -0.00331 1.83334 R7 2.69127 -0.00183 -0.00400 -0.00472 -0.00843 2.68284 R8 2.71173 0.00195 0.00247 0.00427 0.00705 2.71879 R9 2.32316 -0.00931 -0.00769 -0.00616 -0.01384 2.30931 R10 2.71840 0.00113 0.00190 0.00167 0.00357 2.72197 R11 2.58136 0.00461 0.00723 0.00289 0.01020 2.59156 R12 2.61065 0.00891 0.01308 0.00749 0.02058 2.63124 R13 2.58125 0.00447 0.00596 0.00183 0.00791 2.58916 R14 2.57568 0.01217 0.01560 0.00810 0.02381 2.59949 R15 1.88964 0.01031 0.01385 0.00468 0.01853 1.90817 R16 2.62274 0.02316 0.02838 0.01968 0.04794 2.67068 R17 2.44984 -0.00641 -0.00816 -0.00438 -0.01255 2.43729 R18 2.58655 0.00945 0.01172 0.00855 0.02021 2.60676 R19 2.48904 -0.00956 -0.01633 -0.00464 -0.02103 2.46801 R20 2.87440 -0.00347 -0.01019 -0.00073 -0.01093 2.86348 R21 2.07985 0.00190 0.00405 0.00200 0.00605 2.08590 R22 2.07932 0.00142 0.00367 0.00033 0.00400 2.08332 R23 2.92083 0.00065 -0.00042 0.00003 -0.00065 2.92018 R24 2.07568 0.00035 0.00061 0.00095 0.00156 2.07724 R25 2.93396 0.00119 0.00397 0.00686 0.01087 2.94483 R26 2.07715 0.00028 0.00131 -0.00088 0.00042 2.07757 R27 2.91686 0.00135 0.00462 0.00591 0.01019 2.92704 R28 2.07618 0.00098 0.00257 0.00037 0.00294 2.07912 R29 2.07700 0.00090 0.00227 0.00044 0.00271 2.07971 R30 2.63064 -0.00535 -0.01026 -0.00678 -0.01699 2.61365 R31 2.74855 0.01075 0.01888 0.00495 0.02373 2.77228 R32 2.01947 0.01437 0.02152 0.01034 0.03186 2.05133 R33 2.02267 0.00838 0.01450 0.00515 0.01964 2.04232 A1 1.86948 0.00300 0.01463 0.00427 0.01890 1.88838 A2 1.86001 0.00204 0.00981 0.00306 0.01287 1.87288 A3 1.86082 0.00246 0.01105 0.00464 0.01569 1.87651 A4 1.84840 -0.00086 -0.00892 0.00056 -0.00938 1.83902 A5 2.23746 0.00089 0.00551 -0.00260 0.00261 2.24007 A6 2.21118 0.00087 0.00291 0.00208 0.00468 2.21586 A7 1.83454 -0.00176 -0.00842 0.00047 -0.00803 1.82651 A8 2.04167 -0.00437 -0.01869 -0.00313 -0.02223 2.01943 A9 2.11988 0.00170 0.00886 -0.00303 0.00488 2.12476 A10 2.12115 0.00263 0.00936 0.00502 0.01342 2.13456 A11 2.13626 -0.00237 -0.00691 0.00166 -0.00527 2.13099 A12 1.83817 0.00065 -0.00216 0.00286 0.00060 1.83877 A13 1.89947 -0.00234 -0.00638 0.00144 -0.00489 1.89458 A14 1.93034 0.00222 0.01252 0.00554 0.01797 1.94832 A15 1.93573 0.00238 0.01878 -0.00489 0.01382 1.94955 A16 1.89636 -0.00093 -0.01215 0.00723 -0.00498 1.89138 A17 1.91308 -0.00097 -0.00581 -0.00616 -0.01201 1.90107 A18 1.88846 -0.00043 -0.00733 -0.00303 -0.01077 1.87769 A19 1.91045 -0.00087 0.00047 -0.00061 0.00033 1.91079 A20 1.82064 0.00080 -0.00129 -0.00862 -0.01126 1.80937 A21 1.93134 0.00153 0.02630 -0.00085 0.02588 1.95721 A22 2.01888 0.00011 0.00042 -0.00186 -0.00085 2.01803 A23 1.89064 -0.00113 -0.01838 0.00608 -0.01264 1.87800 A24 1.89111 -0.00026 -0.00454 0.00537 0.00079 1.89190 A25 1.91020 0.00038 0.00100 0.00698 0.00827 1.91847 A26 1.85718 0.00039 0.00299 0.00146 0.00365 1.86083 A27 1.89452 0.00002 0.01019 -0.01161 -0.00130 1.89322 A28 2.00265 -0.00083 -0.00415 0.00387 0.00029 2.00294 A29 1.89920 0.00071 0.00602 -0.00421 0.00154 1.90074 A30 1.89738 -0.00065 -0.01524 0.00263 -0.01275 1.88463 A31 1.97455 0.00137 0.00413 0.00745 0.01234 1.98689 A32 1.96635 -0.00183 -0.01431 0.00658 -0.00704 1.95930 A33 1.90461 0.00175 0.02547 0.00308 0.02828 1.93289 A34 1.79946 -0.00017 -0.00877 -0.00468 -0.01555 1.78390 A35 1.91355 -0.00142 -0.00895 -0.00976 -0.01882 1.89473 A36 1.90224 0.00011 0.00033 -0.00380 -0.00324 1.89900 A37 1.96318 0.00169 0.00525 -0.00425 0.00086 1.96404 A38 1.94217 -0.00204 -0.01830 -0.00097 -0.01869 1.92348 A39 1.90073 0.00151 0.02397 0.00007 0.02376 1.92449 A40 1.80920 -0.00095 -0.00351 -0.00547 -0.01067 1.79853 A41 1.93787 -0.00089 -0.00786 0.00461 -0.00271 1.93516 A42 1.90927 0.00051 -0.00155 0.00618 0.00511 1.91437 A43 2.28879 -0.00427 -0.01193 -0.00649 -0.01870 2.27009 A44 1.86910 0.00006 0.00254 0.00184 0.00431 1.87340 A45 2.12526 0.00421 0.00936 0.00458 0.01406 2.13932 A46 2.11404 0.00088 -0.00175 0.00167 -0.00002 2.11402 A47 2.15316 0.00479 0.01544 0.00617 0.02166 2.17482 A48 2.01599 -0.00568 -0.01367 -0.00784 -0.02164 1.99435 A49 1.91080 0.00048 0.00167 -0.00118 0.00048 1.91128 A50 2.29959 -0.00350 -0.01084 -0.00281 -0.01369 2.28589 A51 2.07279 0.00302 0.00918 0.00401 0.01323 2.08601 A52 2.17394 0.00518 0.02061 0.00080 0.02162 2.19556 A53 2.02884 -0.00540 -0.02420 -0.00557 -0.02987 1.99897 A54 2.08040 0.00022 0.00358 0.00478 0.00824 2.08864 A55 1.97160 0.00058 0.00606 -0.00294 0.00309 1.97469 A56 2.14146 -0.00401 -0.02065 -0.00723 -0.02793 2.11353 A57 2.16995 0.00343 0.01445 0.01060 0.02500 2.19494 D1 -3.12140 0.00004 -0.00550 0.01683 0.01133 -3.11007 D2 1.07981 0.00130 0.00576 0.00373 0.00968 1.08948 D3 -1.01552 -0.00119 -0.00507 0.00709 0.00184 -1.01369 D4 1.11446 0.00111 0.03770 0.03773 0.07637 1.19083 D5 -3.13619 0.00058 0.01933 0.04130 0.05992 -3.07627 D6 -1.02083 0.00073 0.02828 0.04295 0.07100 -0.94982 D7 -1.10218 -0.00137 -0.02610 -0.02992 -0.05690 -1.15908 D8 -3.12350 0.00008 -0.01311 -0.01975 -0.03229 3.12739 D9 1.05369 -0.00026 -0.01567 -0.02687 -0.04223 1.01146 D10 -2.90753 -0.00107 -0.02527 -0.01306 -0.03805 -2.94559 D11 -0.73706 -0.00093 -0.02529 -0.02080 -0.04560 -0.78266 D12 1.29322 -0.00007 -0.01908 -0.01965 -0.03875 1.25448 D13 2.77374 0.00014 -0.00427 -0.00590 -0.01047 2.76327 D14 0.60045 0.00068 -0.00170 -0.01573 -0.01820 0.58225 D15 -1.43886 0.00123 0.00941 -0.01376 -0.00459 -1.44345 D16 0.87826 -0.00097 -0.05693 -0.03605 -0.09336 0.78490 D17 -1.17144 -0.00145 -0.05588 -0.02334 -0.07862 -1.25005 D18 2.98562 -0.00032 -0.03575 -0.03376 -0.06942 2.91619 D19 -2.26526 -0.00151 -0.06138 -0.07716 -0.13911 -2.40438 D20 1.96822 -0.00198 -0.06033 -0.06444 -0.12437 1.84385 D21 -0.15791 -0.00086 -0.04020 -0.07486 -0.11518 -0.27309 D22 -0.03975 -0.00085 -0.02331 -0.02074 -0.04373 -0.08348 D23 3.11068 -0.00038 -0.01193 -0.01128 -0.02317 3.08751 D24 3.10345 -0.00041 -0.01960 0.01340 -0.00595 3.09750 D25 -0.02931 0.00006 -0.00823 0.02286 0.01461 -0.01470 D26 -3.10762 0.00047 0.01725 0.00028 0.01760 -3.09002 D27 0.01434 0.00047 0.00700 0.02370 0.03061 0.04495 D28 0.03240 0.00003 0.01362 -0.03319 -0.01948 0.01292 D29 -3.12883 0.00004 0.00336 -0.00977 -0.00647 -3.13530 D30 3.11936 0.00056 0.01002 0.01729 0.02704 -3.13679 D31 -0.03216 0.00001 -0.00276 0.00664 0.00367 -0.02849 D32 -0.05531 -0.00091 -0.01767 -0.02109 -0.03873 -0.09404 D33 3.07635 -0.00146 -0.03044 -0.03175 -0.06209 3.01426 D34 0.01247 -0.00043 -0.00641 -0.01036 -0.01686 -0.00439 D35 -3.13443 -0.00053 -0.01167 -0.00728 -0.01893 3.12983 D36 -3.09602 0.00106 0.02130 0.02822 0.04949 -3.04653 D37 0.04027 0.00096 0.01604 0.03131 0.04742 0.08769 D38 3.13197 -0.00011 -0.00483 0.00468 -0.00015 3.13182 D39 -0.01012 -0.00006 0.00020 -0.00316 -0.00286 -0.01298 D40 0.00887 0.00037 0.00757 0.00876 0.01641 0.02528 D41 -3.12727 0.00049 0.01297 0.00562 0.01868 -3.10859 D42 0.00135 0.00010 0.00714 -0.01288 -0.00569 -0.00434 D43 3.13754 0.00023 0.00815 -0.00890 -0.00065 3.13690 D44 -0.02104 -0.00009 -0.01299 0.02870 0.01563 -0.00542 D45 3.14056 0.00001 -0.00232 0.00507 0.00261 -3.14001 D46 1.16577 0.00030 0.11342 -0.14646 -0.03282 1.13295 D47 -3.03157 0.00052 0.11524 -0.13691 -0.02182 -3.05339 D48 -0.90191 -0.00037 0.09710 -0.13401 -0.03699 -0.93890 D49 -3.01435 0.00105 0.11750 -0.13459 -0.01692 -3.03128 D50 -0.92851 0.00127 0.11933 -0.12504 -0.00592 -0.93442 D51 1.20115 0.00038 0.10119 -0.12214 -0.02109 1.18006 D52 -0.95399 -0.00056 0.09791 -0.13755 -0.03935 -0.99335 D53 1.13185 -0.00034 0.09973 -0.12800 -0.02835 1.10351 D54 -3.02167 -0.00123 0.08159 -0.12510 -0.04352 -3.06520 D55 2.70136 -0.00039 0.02096 0.05800 0.07885 2.78021 D56 0.57240 0.00120 0.04188 0.04902 0.09092 0.66332 D57 -1.45153 0.00177 0.05002 0.05999 0.11000 -1.34154 D58 -1.48262 -0.00085 0.02088 0.05009 0.07090 -1.41171 D59 2.67161 0.00074 0.04179 0.04111 0.08298 2.75458 D60 0.64768 0.00131 0.04994 0.05208 0.10205 0.74973 D61 0.64326 -0.00244 -0.00654 0.06089 0.05447 0.69773 D62 -1.48570 -0.00085 0.01437 0.05191 0.06654 -1.41916 D63 2.77355 -0.00028 0.02252 0.06288 0.08562 2.85917 D64 -2.31674 0.00203 0.04699 0.05351 0.10082 -2.21592 D65 -0.21686 -0.00013 0.02555 0.04672 0.07240 -0.14445 D66 1.83141 -0.00049 0.01797 0.05309 0.07120 1.90262 D67 1.85130 0.00178 0.04615 0.04122 0.08750 1.93880 D68 -2.33200 -0.00038 0.02471 0.03443 0.05909 -2.27292 D69 -0.28373 -0.00073 0.01713 0.04080 0.05788 -0.22585 D70 -0.27934 0.00193 0.05289 0.04203 0.09485 -0.18449 D71 1.82054 -0.00023 0.03144 0.03525 0.06644 1.88698 D72 -2.41437 -0.00058 0.02386 0.04161 0.06524 -2.34913 D73 -0.22802 -0.00029 -0.03515 -0.07397 -0.10907 -0.33709 D74 -2.34210 -0.00067 -0.02959 -0.06511 -0.09452 -2.43662 D75 1.87295 0.00063 -0.01784 -0.07044 -0.08808 1.78487 D76 1.90646 0.00028 -0.04379 -0.06440 -0.10775 1.79871 D77 -0.20763 -0.00010 -0.03824 -0.05554 -0.09320 -0.30082 D78 -2.27576 0.00120 -0.02648 -0.06087 -0.08675 -2.36252 D79 -2.34473 -0.00137 -0.05833 -0.07953 -0.13801 -2.48275 D80 1.82437 -0.00176 -0.05278 -0.07067 -0.12346 1.70090 D81 -0.24377 -0.00046 -0.04102 -0.07600 -0.11702 -0.36079 D82 0.01830 -0.00005 0.00101 -0.00691 -0.00595 0.01234 D83 -3.11870 -0.00013 0.00024 -0.01027 -0.01024 -3.12894 D84 -3.11547 0.00041 0.01105 0.00154 0.01291 -3.10256 D85 0.03072 0.00033 0.01027 -0.00182 0.00863 0.03935 D86 -0.00377 -0.00030 -0.00452 -0.01238 -0.01695 -0.02072 D87 3.13201 -0.00018 -0.00347 -0.00812 -0.01153 3.12048 D88 3.13833 -0.00035 -0.00961 -0.00435 -0.01412 3.12421 D89 -0.00907 -0.00023 -0.00856 -0.00008 -0.00870 -0.01777 Item Value Threshold Converged? Maximum Force 0.023164 0.002500 NO RMS Force 0.003430 0.001667 NO Maximum Displacement 0.556185 0.010000 NO RMS Displacement 0.118845 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.954082 0.000000 3 O 4.605827 2.608796 0.000000 4 O 2.850467 3.590011 3.476414 0.000000 5 O 8.709036 7.161836 9.061535 6.462883 0.000000 6 N 5.132918 3.210749 4.620543 2.335420 4.602505 7 N 4.988444 4.710718 5.782651 3.017555 4.067738 8 N 7.147643 6.541077 8.036050 5.280895 2.296974 9 N 7.164052 4.810088 6.695790 4.503543 3.065858 10 C 1.416458 4.901148 3.517995 2.418998 8.486709 11 C 4.213146 2.475847 3.246737 1.419700 6.005131 12 C 2.380793 3.597462 2.473905 1.438720 7.818334 13 C 4.692878 1.408140 2.432118 2.332462 6.691871 14 C 3.801118 2.456515 1.414919 2.404310 7.991706 15 C 5.424665 4.138485 5.574837 2.924863 3.600119 16 C 7.547210 6.228586 7.982250 5.321286 1.222036 17 C 6.689490 4.987032 6.736588 4.195985 2.383686 18 C 6.027617 5.914623 7.108957 4.351787 3.468187 19 C 6.327878 3.788727 5.514196 3.578038 4.276035 20 H 0.969316 6.763033 5.342234 3.707279 9.255775 21 H 6.564819 0.971296 3.572195 3.972705 6.484304 22 H 4.425804 3.565046 0.970161 3.936599 9.850979 23 H 4.134524 4.568859 5.208601 2.487704 5.073427 24 H 2.092227 5.222035 3.372435 3.358843 9.490987 25 H 2.092026 4.999941 4.033993 2.638343 8.023779 26 H 4.589279 2.597366 3.170071 2.097647 6.609216 27 H 2.574371 3.959615 2.463288 2.069056 8.456114 28 H 4.963512 2.071460 3.279933 2.704481 6.207739 29 H 4.009953 3.059960 2.071682 3.075798 8.333462 30 H 6.032779 6.543181 7.490371 4.810217 4.350906 31 H 6.676022 3.760175 5.411672 3.986536 5.191900 6 7 8 9 10 6 N 0.000000 7 N 2.485332 0.000000 8 N 4.087114 2.373008 0.000000 9 N 2.252499 3.561967 3.760912 0.000000 10 C 4.683405 4.559694 6.873289 6.870436 0.000000 11 C 1.440403 3.149318 5.209842 3.634565 3.600393 12 C 3.559295 4.170889 6.523519 5.794517 1.515286 13 C 2.527431 3.621281 5.719937 4.557610 3.649282 14 C 3.721440 4.469034 6.768868 5.912058 2.588909 15 C 1.371396 1.370125 2.730760 2.256105 5.020071 16 C 3.606754 2.846596 1.413260 2.590142 7.284015 17 C 2.219041 2.414674 2.419446 1.379440 6.377625 18 C 3.655011 1.375590 1.289759 4.073426 5.694973 19 C 1.392391 3.539083 4.491417 1.306013 5.977798 20 H 5.948519 5.484290 7.548197 7.941179 1.950239 21 H 2.972181 4.536888 6.086388 4.181887 5.576385 22 H 5.408192 6.381784 8.698199 7.546072 3.371205 23 H 2.792009 1.009761 3.275221 4.338749 3.632793 24 H 5.570917 5.529942 7.857334 7.801496 1.103808 25 H 4.640557 3.978485 6.223095 6.752504 1.102447 26 H 2.059280 4.166703 6.093449 3.897709 4.108633 27 H 4.034925 5.049522 7.346014 6.178246 2.141089 28 H 2.671003 3.010769 5.026756 4.536780 3.865879 29 H 4.410955 4.623390 6.890673 6.566571 2.622165 30 H 4.540979 2.076196 2.056188 5.152856 5.712271 31 H 2.158980 4.534227 5.568177 2.126836 6.338084 11 12 13 14 15 11 C 0.000000 12 C 2.273342 0.000000 13 C 1.545293 2.432591 0.000000 14 C 2.408225 1.558337 1.548925 0.000000 15 C 2.531124 4.230994 3.303338 4.450819 0.000000 16 C 4.950656 6.657849 5.620436 6.855865 2.462635 17 C 3.628385 5.538554 4.431723 5.715847 1.383082 18 C 4.500164 5.485837 4.910885 5.773310 2.324747 19 C 2.534810 4.756714 3.562789 4.852430 2.187569 20 H 5.091296 3.225131 5.472036 4.520752 6.093990 21 H 2.697365 4.277566 1.933932 3.283859 3.806714 22 H 3.993948 2.677797 3.268721 1.941521 6.305107 23 H 2.973085 3.440409 3.302404 3.830876 2.086257 24 H 4.362536 2.137433 4.129579 2.768951 5.986081 25 H 3.771751 2.143590 3.664788 2.852799 4.695712 26 H 1.099229 2.643823 2.160660 2.798270 3.366738 27 H 2.697909 1.099404 3.066372 2.166771 4.916337 28 H 2.163502 2.981016 1.100221 2.169864 2.975900 29 H 3.260174 2.204969 2.181466 1.100536 4.881432 30 H 5.179861 5.779867 5.446888 6.099279 3.285817 31 H 2.826016 4.982527 3.818406 5.019586 3.217275 16 17 18 19 20 16 C 0.000000 17 C 1.467027 0.000000 18 C 2.365974 2.712633 0.000000 19 C 3.581022 2.136015 4.441503 0.000000 20 H 8.090020 7.357366 6.385296 7.177905 0.000000 21 H 5.643736 4.434925 5.627804 3.305341 7.378174 22 H 8.738133 7.526457 7.693574 6.364021 5.063152 23 H 3.852930 3.329044 2.096751 4.060710 4.585621 24 H 8.283381 7.354993 6.656517 6.843434 2.354991 25 H 6.804002 6.064912 4.981481 6.012371 2.328735 26 H 5.656111 4.239568 5.489588 2.627277 5.533513 27 H 7.344916 6.127605 6.382103 5.033489 3.479482 28 H 5.107104 4.124651 4.172712 3.801516 5.625185 29 H 7.168944 6.185445 5.806521 5.627741 4.539233 30 H 3.350601 3.797058 1.085518 5.453530 6.231226 31 H 4.606462 3.189802 5.505900 1.080748 7.584662 21 22 23 24 25 21 H 0.000000 22 H 4.530604 0.000000 23 H 4.602873 5.699333 0.000000 24 H 6.010336 2.941525 4.586101 0.000000 25 H 5.573028 4.000219 2.982849 1.780172 0.000000 26 H 2.874804 3.924647 4.035389 4.758353 4.518903 27 H 4.688344 2.537935 4.400234 2.504916 3.049736 28 H 2.272265 4.015332 2.717608 4.399766 3.555474 29 H 3.830088 2.295280 3.882662 2.596835 2.573081 30 H 6.353026 7.976206 2.371050 6.618461 4.860257 31 H 3.328458 6.271725 4.945425 7.117553 6.534174 26 27 28 29 30 26 H 0.000000 27 H 2.614265 0.000000 28 H 3.048582 3.843548 0.000000 29 H 3.827570 2.984038 2.304654 0.000000 30 H 6.219060 6.741795 4.628841 5.960283 0.000000 31 H 2.480022 5.046890 4.304334 5.916727 6.500567 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 3.143431 2.714924 1.185537 2 8 0 1.542578 -2.571602 -1.037301 3 8 0 3.865160 -1.502520 -0.519138 4 8 0 1.350720 0.545343 0.733581 5 8 0 -5.052999 -0.003131 0.055045 6 7 0 -0.555834 -0.799083 0.625152 7 7 0 -1.238504 1.212315 -0.665242 8 7 0 -3.584531 1.487634 -0.892222 9 7 0 -2.624201 -1.534196 1.130344 10 6 0 3.214629 1.912429 0.020510 11 6 0 0.881883 -0.780538 0.539211 12 6 0 2.741853 0.515313 0.367845 13 6 0 1.474691 -1.180356 -0.830699 14 6 0 2.877335 -0.524895 -0.784557 15 6 0 -1.453551 0.066334 0.054289 16 6 0 -3.894102 0.332183 -0.139622 17 6 0 -2.721426 -0.394680 0.359043 18 6 0 -2.368769 1.864631 -1.100247 19 6 0 -1.343560 -1.746138 1.274250 20 1 0 3.419457 3.614045 0.951091 21 1 0 0.630689 -2.897222 -1.113766 22 1 0 4.725359 -1.053949 -0.511768 23 1 0 -0.312747 1.596183 -0.788681 24 1 0 4.246922 1.844663 -0.364420 25 1 0 2.582777 2.312653 -0.789411 26 1 0 1.269318 -1.472681 1.300221 27 1 0 3.320127 0.146963 1.227268 28 1 0 0.883297 -0.697136 -1.622683 29 1 0 3.084258 -0.024199 -1.742505 30 1 0 -2.176727 2.775783 -1.658164 31 1 0 -0.896258 -2.561597 1.824672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6886900 0.2334734 0.1973352 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1507.2780898905 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.337901949 A.U. after 14 cycles Convg = 0.4724D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009573479 RMS 0.001136874 Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00250 0.00261 0.01004 0.01037 0.01317 Eigenvalues --- 0.01335 0.01379 0.01807 0.02250 0.02278 Eigenvalues --- 0.02354 0.02369 0.02400 0.02428 0.02540 Eigenvalues --- 0.02565 0.02844 0.02900 0.03023 0.03735 Eigenvalues --- 0.04241 0.04998 0.05106 0.05241 0.05425 Eigenvalues --- 0.05538 0.05835 0.06012 0.06052 0.06160 Eigenvalues --- 0.07879 0.08504 0.10083 0.11131 0.13324 Eigenvalues --- 0.13672 0.15490 0.15630 0.15982 0.16000 Eigenvalues --- 0.16000 0.16007 0.16146 0.16911 0.19042 Eigenvalues --- 0.20029 0.22025 0.23098 0.23727 0.24280 Eigenvalues --- 0.24748 0.24990 0.25043 0.25126 0.25786 Eigenvalues --- 0.27163 0.27796 0.28362 0.33870 0.34094 Eigenvalues --- 0.34319 0.34389 0.34566 0.34634 0.38116 Eigenvalues --- 0.38556 0.38899 0.40216 0.40764 0.41456 Eigenvalues --- 0.41814 0.44372 0.46284 0.49330 0.49876 Eigenvalues --- 0.50934 0.51105 0.51330 0.51900 0.52911 Eigenvalues --- 0.54972 0.56133 0.58295 0.60046 0.63070 Eigenvalues --- 0.68479 0.988881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.685 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.65654 -0.65654 Cosine: 0.685 > 0.500 Length: 1.460 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.17428763 RMS(Int)= 0.00748234 Iteration 2 RMS(Cart)= 0.01365558 RMS(Int)= 0.00080082 Iteration 3 RMS(Cart)= 0.00006544 RMS(Int)= 0.00080002 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00080002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67672 -0.00152 -0.00627 -0.00303 -0.00930 2.66742 R2 1.83174 -0.00011 -0.00205 0.00071 -0.00135 1.83039 R3 2.66100 -0.00217 -0.00978 -0.00382 -0.01360 2.64740 R4 1.83548 -0.00023 -0.00220 0.00045 -0.00174 1.83374 R5 2.67381 -0.00107 -0.00845 -0.00055 -0.00900 2.66481 R6 1.83334 -0.00027 -0.00199 0.00025 -0.00174 1.83160 R7 2.68284 -0.00056 -0.00506 -0.00043 -0.00448 2.67837 R8 2.71879 0.00034 0.00423 0.00220 0.00694 2.72573 R9 2.30931 -0.00520 -0.00831 -0.00443 -0.01274 2.29657 R10 2.72197 0.00044 0.00214 0.00072 0.00286 2.72483 R11 2.59156 0.00046 0.00612 -0.00170 0.00454 2.59611 R12 2.63124 0.00271 0.01235 0.00224 0.01462 2.64586 R13 2.58916 0.00004 0.00475 -0.00260 0.00237 2.59153 R14 2.59949 0.00336 0.01429 0.00198 0.01646 2.61594 R15 1.90817 0.00115 0.01112 -0.00197 0.00915 1.91732 R16 2.67068 0.00957 0.02877 0.01152 0.04008 2.71075 R17 2.43729 -0.00266 -0.00753 -0.00215 -0.00970 2.42759 R18 2.60676 0.00303 0.01213 0.00283 0.01486 2.62163 R19 2.46801 -0.00120 -0.01262 0.00292 -0.00979 2.45822 R20 2.86348 0.00001 -0.00656 0.00424 -0.00232 2.86116 R21 2.08590 -0.00004 0.00363 -0.00199 0.00164 2.08753 R22 2.08332 0.00079 0.00240 0.00206 0.00446 2.08778 R23 2.92018 0.00019 -0.00039 -0.00266 -0.00302 2.91716 R24 2.07724 0.00008 0.00094 0.00000 0.00094 2.07818 R25 2.94483 0.00101 0.00653 0.00609 0.01202 2.95685 R26 2.07757 0.00000 0.00025 -0.00029 -0.00003 2.07754 R27 2.92704 -0.00024 0.00611 -0.00570 -0.00042 2.92663 R28 2.07912 0.00026 0.00177 0.00017 0.00194 2.08105 R29 2.07971 -0.00004 0.00163 -0.00108 0.00054 2.08026 R30 2.61365 -0.00098 -0.01020 0.00035 -0.00978 2.60387 R31 2.77228 0.00096 0.01424 -0.00392 0.01014 2.78241 R32 2.05133 0.00292 0.01912 0.00002 0.01914 2.07047 R33 2.04232 0.00110 0.01179 -0.00217 0.00962 2.05194 A1 1.88838 0.00034 0.01134 -0.00340 0.00795 1.89633 A2 1.87288 0.00058 0.00772 0.00096 0.00869 1.88157 A3 1.87651 0.00093 0.00942 0.00336 0.01278 1.88929 A4 1.83902 -0.00045 -0.00563 0.00714 -0.00078 1.83824 A5 2.24007 -0.00028 0.00157 -0.00284 -0.00173 2.23834 A6 2.21586 0.00063 0.00281 0.00274 0.00503 2.22090 A7 1.82651 -0.00036 -0.00482 -0.00056 -0.00559 1.82092 A8 2.01943 -0.00051 -0.01334 0.00131 -0.01303 2.00640 A9 2.12476 -0.00071 0.00293 -0.01070 -0.00966 2.11510 A10 2.13456 0.00112 0.00805 0.00479 0.01071 2.14527 A11 2.13099 -0.00072 -0.00316 0.00098 -0.00222 2.12877 A12 1.83877 -0.00026 0.00036 -0.00125 -0.00109 1.83768 A13 1.89458 -0.00022 -0.00294 0.00293 -0.00001 1.89456 A14 1.94832 0.00050 0.01079 -0.00403 0.00673 1.95504 A15 1.94955 0.00043 0.00830 0.00474 0.01297 1.96252 A16 1.89138 -0.00094 -0.00299 -0.01082 -0.01384 1.87754 A17 1.90107 0.00040 -0.00721 0.01047 0.00320 1.90427 A18 1.87769 -0.00021 -0.00647 -0.00343 -0.01007 1.86761 A19 1.91079 -0.00051 0.00020 -0.00469 -0.00381 1.90697 A20 1.80937 0.00051 -0.00676 -0.00409 -0.01298 1.79639 A21 1.95721 0.00016 0.01553 -0.00236 0.01373 1.97094 A22 2.01803 -0.00012 -0.00051 -0.00162 -0.00088 2.01715 A23 1.87800 0.00010 -0.00759 0.00763 -0.00035 1.87765 A24 1.89190 -0.00012 0.00047 0.00456 0.00494 1.89684 A25 1.91847 -0.00023 0.00496 -0.00839 -0.00249 1.91598 A26 1.86083 0.00028 0.00219 0.00675 0.00637 1.86720 A27 1.89322 -0.00012 -0.00078 -0.00412 -0.00431 1.88891 A28 2.00294 -0.00040 0.00017 -0.00271 -0.00102 2.00192 A29 1.90074 0.00078 0.00093 0.01088 0.01124 1.91198 A30 1.88463 -0.00032 -0.00765 -0.00273 -0.01038 1.87425 A31 1.98689 0.00076 0.00741 0.01080 0.02001 2.00690 A32 1.95930 -0.00059 -0.00423 0.00294 0.00030 1.95961 A33 1.93289 0.00061 0.01697 0.00538 0.02167 1.95456 A34 1.78390 0.00010 -0.00934 -0.00567 -0.01924 1.76466 A35 1.89473 -0.00072 -0.01130 -0.00765 -0.01894 1.87579 A36 1.89900 -0.00025 -0.00194 -0.00763 -0.00914 1.88986 A37 1.96404 0.00057 0.00052 -0.00160 -0.00066 1.96338 A38 1.92348 -0.00078 -0.01121 -0.00777 -0.01771 1.90577 A39 1.92449 0.00047 0.01426 0.00366 0.01708 1.94157 A40 1.79853 -0.00042 -0.00640 -0.00387 -0.01465 1.78388 A41 1.93516 -0.00012 -0.00163 0.00622 0.00603 1.94118 A42 1.91437 0.00020 0.00307 0.00284 0.00726 1.92163 A43 2.27009 -0.00181 -0.01123 -0.00346 -0.01505 2.25504 A44 1.87340 0.00045 0.00258 0.00181 0.00429 1.87769 A45 2.13932 0.00136 0.00844 0.00183 0.01061 2.14993 A46 2.11402 -0.00018 -0.00001 -0.00239 -0.00232 2.11169 A47 2.17482 0.00197 0.01300 0.00471 0.01779 2.19261 A48 1.99435 -0.00179 -0.01299 -0.00227 -0.01551 1.97883 A49 1.91128 0.00007 0.00029 -0.00040 -0.00017 1.91111 A50 2.28589 -0.00095 -0.00822 -0.00028 -0.00852 2.27737 A51 2.08601 0.00087 0.00794 0.00068 0.00869 2.09470 A52 2.19556 0.00078 0.01298 -0.00238 0.01096 2.20652 A53 1.99897 -0.00110 -0.01793 0.00076 -0.01738 1.98159 A54 2.08864 0.00032 0.00495 0.00170 0.00644 2.09508 A55 1.97469 0.00010 0.00185 -0.00004 0.00165 1.97633 A56 2.11353 -0.00113 -0.01676 -0.00205 -0.01894 2.09459 A57 2.19494 0.00103 0.01500 0.00186 0.01672 2.21167 D1 -3.11007 -0.00058 0.00680 -0.01613 -0.00936 -3.11943 D2 1.08948 0.00042 0.00581 -0.00219 0.00368 1.09317 D3 -1.01369 0.00004 0.00110 0.00172 0.00277 -1.01091 D4 1.19083 0.00051 0.04583 0.04173 0.08927 1.28010 D5 -3.07627 0.00073 0.03596 0.04366 0.07809 -2.99818 D6 -0.94982 0.00043 0.04261 0.03976 0.08220 -0.86762 D7 -1.15908 -0.00084 -0.03415 -0.03946 -0.07556 -1.23464 D8 3.12739 -0.00017 -0.01938 -0.02890 -0.04647 3.08092 D9 1.01146 -0.00022 -0.02535 -0.02975 -0.05495 0.95651 D10 -2.94559 0.00017 -0.02284 0.01760 -0.00455 -2.95014 D11 -0.78266 0.00005 -0.02737 0.01078 -0.01509 -0.79775 D12 1.25448 0.00028 -0.02325 0.01268 -0.01031 1.24417 D13 2.76327 -0.00052 -0.00628 -0.06700 -0.07376 2.68950 D14 0.58225 -0.00006 -0.01092 -0.06288 -0.07511 0.50714 D15 -1.44345 0.00022 -0.00275 -0.06116 -0.06417 -1.50761 D16 0.78490 -0.00063 -0.05603 -0.07001 -0.12668 0.65822 D17 -1.25005 -0.00084 -0.04718 -0.06041 -0.10692 -1.35697 D18 2.91619 -0.00068 -0.04167 -0.07098 -0.11246 2.80373 D19 -2.40438 -0.00101 -0.08349 -0.09149 -0.17577 -2.58015 D20 1.84385 -0.00122 -0.07464 -0.08189 -0.15601 1.68784 D21 -0.27309 -0.00106 -0.06913 -0.09246 -0.16155 -0.43464 D22 -0.08348 -0.00067 -0.02624 -0.03454 -0.06039 -0.14386 D23 3.08751 -0.00069 -0.01390 -0.04157 -0.05526 3.03225 D24 3.09750 -0.00038 -0.00357 -0.01689 -0.02030 3.07720 D25 -0.01470 -0.00040 0.00877 -0.02392 -0.01517 -0.02987 D26 -3.09002 0.00105 0.01056 0.06108 0.07177 -3.01825 D27 0.04495 0.00046 0.01837 0.02536 0.04391 0.08885 D28 0.01292 0.00074 -0.01169 0.04359 0.03202 0.04494 D29 -3.13530 0.00015 -0.00388 0.00787 0.00416 -3.13114 D30 -3.13679 0.00028 0.01623 0.01009 0.02597 -3.11082 D31 -0.02849 0.00028 0.00220 0.01803 0.01995 -0.00854 D32 -0.09404 -0.00088 -0.02324 -0.04072 -0.06341 -0.15744 D33 3.01426 -0.00088 -0.03727 -0.03278 -0.06943 2.94483 D34 -0.00439 -0.00046 -0.01012 -0.01999 -0.03014 -0.03453 D35 3.12983 -0.00026 -0.01136 -0.00833 -0.01983 3.11000 D36 -3.04653 0.00082 0.02970 0.03210 0.06226 -2.98427 D37 0.08769 0.00102 0.02846 0.04376 0.07258 0.16026 D38 3.13182 -0.00011 -0.00009 -0.00436 -0.00442 3.12740 D39 -0.01298 0.00016 -0.00172 0.01049 0.00875 -0.00423 D40 0.02528 0.00019 0.00985 0.00541 0.01545 0.04074 D41 -3.10859 -0.00001 0.01121 -0.00680 0.00462 -3.10397 D42 -0.00434 0.00047 -0.00341 0.02684 0.02349 0.01915 D43 3.13690 0.00043 -0.00039 0.02217 0.02182 -3.12447 D44 -0.00542 -0.00075 0.00938 -0.04376 -0.03444 -0.03986 D45 -3.14001 -0.00012 0.00157 -0.00605 -0.00417 3.13900 D46 1.13295 0.00045 -0.01970 0.05771 0.03885 1.17180 D47 -3.05339 0.00036 -0.01310 0.05837 0.04456 -3.00882 D48 -0.93890 0.00026 -0.02220 0.06112 0.03881 -0.90009 D49 -3.03128 0.00036 -0.01016 0.04812 0.03877 -2.99250 D50 -0.93442 0.00027 -0.00355 0.04878 0.04449 -0.88994 D51 1.18006 0.00017 -0.01266 0.05154 0.03873 1.21879 D52 -0.99335 -0.00019 -0.02362 0.04378 0.02102 -0.97233 D53 1.10351 -0.00028 -0.01701 0.04444 0.02673 1.13024 D54 -3.06520 -0.00038 -0.02612 0.04719 0.02098 -3.04422 D55 2.78021 -0.00005 0.04732 0.05167 0.09858 2.87879 D56 0.66332 0.00021 0.05457 0.04615 0.10050 0.76382 D57 -1.34154 0.00073 0.06602 0.06042 0.12638 -1.21516 D58 -1.41171 -0.00039 0.04255 0.04212 0.08453 -1.32718 D59 2.75458 -0.00014 0.04980 0.03660 0.08645 2.84103 D60 0.74973 0.00038 0.06125 0.05088 0.11233 0.86206 D61 0.69773 -0.00044 0.03269 0.05438 0.08723 0.78496 D62 -1.41916 -0.00018 0.03994 0.04886 0.08915 -1.33001 D63 2.85917 0.00034 0.05139 0.06314 0.11503 2.97421 D64 -2.21592 0.00085 0.06051 0.10060 0.16168 -2.05425 D65 -0.14445 -0.00005 0.04346 0.08825 0.13185 -0.01261 D66 1.90262 -0.00010 0.04273 0.09227 0.13496 2.03758 D67 1.93880 0.00121 0.05251 0.10809 0.16085 2.09964 D68 -2.27292 0.00030 0.03546 0.09574 0.13102 -2.14190 D69 -0.22585 0.00025 0.03474 0.09976 0.13413 -0.09172 D70 -0.18449 0.00070 0.05693 0.09791 0.15477 -0.02972 D71 1.88698 -0.00020 0.03988 0.08556 0.12494 2.01192 D72 -2.34913 -0.00025 0.03916 0.08958 0.12805 -2.22108 D73 -0.33709 -0.00046 -0.06546 -0.09722 -0.16262 -0.49970 D74 -2.43662 -0.00052 -0.05673 -0.08941 -0.14572 -2.58234 D75 1.78487 -0.00025 -0.05286 -0.09583 -0.14815 1.63672 D76 1.79871 0.00020 -0.06467 -0.08630 -0.15049 1.64823 D77 -0.30082 0.00015 -0.05593 -0.07849 -0.13359 -0.43441 D78 -2.36252 0.00041 -0.05207 -0.08491 -0.13602 -2.49854 D79 -2.48275 -0.00066 -0.08283 -0.10063 -0.18389 -2.66663 D80 1.70090 -0.00072 -0.07410 -0.09283 -0.16699 1.53391 D81 -0.36079 -0.00045 -0.07023 -0.09925 -0.16942 -0.53021 D82 0.01234 -0.00002 -0.00357 -0.00076 -0.00430 0.00804 D83 -3.12894 0.00001 -0.00615 0.00329 -0.00283 -3.13177 D84 -3.10256 0.00002 0.00775 -0.00704 0.00097 -3.10159 D85 0.03935 0.00005 0.00518 -0.00299 0.00243 0.04178 D86 -0.02072 0.00006 -0.01017 0.00914 -0.00102 -0.02174 D87 3.12048 0.00002 -0.00692 0.00408 -0.00283 3.11765 D88 3.12421 -0.00021 -0.00847 -0.00630 -0.01485 3.10936 D89 -0.01777 -0.00025 -0.00522 -0.01135 -0.01667 -0.03444 Item Value Threshold Converged? Maximum Force 0.009573 0.002500 NO RMS Force 0.001137 0.001667 YES Maximum Displacement 0.802356 0.010000 NO RMS Displacement 0.176610 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.960466 0.000000 3 O 4.638001 2.625294 0.000000 4 O 2.868819 3.594914 3.413142 0.000000 5 O 8.681296 7.089781 8.983016 6.451922 0.000000 6 N 5.149473 3.180165 4.494853 2.331587 4.613744 7 N 4.760079 4.795702 5.823725 2.894175 4.082389 8 N 6.968118 6.576157 8.056880 5.207393 2.308660 9 N 7.252894 4.664011 6.511682 4.537376 3.081810 10 C 1.411539 4.863030 3.590072 2.418840 8.433617 11 C 4.230705 2.484487 3.116875 1.417331 6.013199 12 C 2.375846 3.632054 2.474901 1.442393 7.811773 13 C 4.652322 1.400945 2.413073 2.317466 6.688493 14 C 3.798855 2.450735 1.410157 2.418097 8.023246 15 C 5.354821 4.148184 5.528572 2.878811 3.604228 16 C 7.491420 6.191153 7.932001 5.298123 1.215295 17 C 6.675811 4.920985 6.635913 4.181349 2.393646 18 C 5.775183 6.002900 7.176813 4.244228 3.471778 19 C 6.438356 3.663270 5.314816 3.627348 4.285819 20 H 0.968603 6.743004 5.401415 3.723941 9.208910 21 H 6.559549 0.970372 3.586127 3.990113 6.403765 22 H 4.527326 3.560579 0.969240 3.927237 9.819558 23 H 3.795275 4.731475 5.312470 2.300925 5.087649 24 H 2.093271 5.167244 3.477467 3.351691 9.427834 25 H 2.098528 4.883006 4.115710 2.631136 7.938009 26 H 4.647232 2.648549 2.949262 2.105372 6.627646 27 H 2.564023 4.090360 2.446158 2.069084 8.460773 28 H 4.773068 2.081025 3.301938 2.608360 6.237595 29 H 4.003177 2.994694 2.079735 3.148939 8.472063 30 H 5.668456 6.674590 7.608264 4.670379 4.369815 31 H 6.836124 3.574788 5.128504 4.050965 5.216154 6 7 8 9 10 6 N 0.000000 7 N 2.479860 0.000000 8 N 4.094308 2.382917 0.000000 9 N 2.256017 3.569745 3.779068 0.000000 10 C 4.661909 4.425138 6.758476 6.872796 0.000000 11 C 1.441919 3.138003 5.211788 3.637523 3.581576 12 C 3.560606 4.105086 6.479484 5.813970 1.514059 13 C 2.526627 3.726879 5.789226 4.493691 3.579035 14 C 3.721676 4.591407 6.869745 5.871915 2.592427 15 C 1.373800 1.371378 2.734051 2.258176 4.958310 16 C 3.616349 2.868311 1.434467 2.597088 7.225448 17 C 2.220288 2.418203 2.429367 1.387305 6.332556 18 C 3.654225 1.384298 1.284623 4.079830 5.556565 19 C 1.400129 3.541234 4.502471 1.300834 5.999948 20 H 5.956057 5.245582 7.343845 8.018188 1.950679 21 H 2.986005 4.615861 6.107510 4.056403 5.510348 22 H 5.324712 6.464314 8.765447 7.407273 3.528153 23 H 2.776222 1.014604 3.288505 4.336958 3.470387 24 H 5.537098 5.426334 7.757840 7.777832 1.104674 25 H 4.588914 3.870736 6.114139 6.701160 1.104808 26 H 2.060699 4.129187 6.083907 3.923577 4.116074 27 H 4.056427 4.941007 7.273268 6.241006 2.148243 28 H 2.692716 3.159938 5.134543 4.506452 3.652847 29 H 4.485115 4.908511 7.143623 6.588582 2.621551 30 H 4.539828 2.080401 2.063941 5.167345 5.526786 31 H 2.158760 4.532764 5.585792 2.135476 6.377404 11 12 13 14 15 11 C 0.000000 12 C 2.273727 0.000000 13 C 1.543696 2.423154 0.000000 14 C 2.388020 1.564700 1.548704 0.000000 15 C 2.533587 4.212049 3.349574 4.510857 0.000000 16 C 4.958576 6.647459 5.641511 6.910407 2.469097 17 C 3.627901 5.529878 4.423425 5.732647 1.377907 18 C 4.496718 5.426061 5.020151 5.912013 2.323588 19 C 2.546254 4.789635 3.504289 4.804952 2.190874 20 H 5.100780 3.223312 5.414975 4.522775 6.014108 21 H 2.755298 4.312313 1.932792 3.278482 3.828271 22 H 3.904806 2.721396 3.258080 1.945234 6.301455 23 H 2.954467 3.351359 3.476972 4.018277 2.085930 24 H 4.329885 2.126674 4.040010 2.739093 5.927120 25 H 3.724655 2.146633 3.550152 2.871162 4.621342 26 H 1.099726 2.648780 2.163308 2.730319 3.359419 27 H 2.729063 1.099386 3.111215 2.164486 4.891367 28 H 2.148652 2.874896 1.101247 2.163603 3.054019 29 H 3.289022 2.215192 2.186814 1.100824 5.054624 30 H 5.171345 5.693177 5.584165 6.268624 3.288430 31 H 2.825127 5.018711 3.711903 4.912072 3.220575 16 17 18 19 20 16 C 0.000000 17 C 1.472390 0.000000 18 C 2.378932 2.711561 0.000000 19 C 3.585358 2.137440 4.443609 0.000000 20 H 8.016773 7.330195 6.109610 7.276864 0.000000 21 H 5.598293 4.376831 5.699819 3.227867 7.332983 22 H 8.735330 7.471057 7.807008 6.208620 5.204959 23 H 3.874432 3.327742 2.114738 4.051341 4.250532 24 H 8.221675 7.299816 6.550040 6.839012 2.363679 25 H 6.724425 5.988080 4.873654 5.980426 2.341469 26 H 5.664899 4.245950 5.461293 2.663491 5.585103 27 H 7.333537 6.132517 6.272846 5.116114 3.473110 28 H 5.163618 4.148684 4.327064 3.776706 5.407350 29 H 7.342478 6.299547 6.121184 5.628882 4.536232 30 H 3.377697 3.805284 1.095646 5.459531 5.830175 31 H 4.620404 3.200197 5.509488 1.085839 7.733926 21 22 23 24 25 21 H 0.000000 22 H 4.526352 0.000000 23 H 4.755220 5.842115 0.000000 24 H 5.922807 3.144525 4.485886 0.000000 25 H 5.403952 4.182107 2.904357 1.776180 0.000000 26 H 3.015826 3.738053 3.967055 4.749694 4.495414 27 H 4.837030 2.525655 4.231463 2.517615 3.057698 28 H 2.264572 4.035012 2.954395 4.173757 3.284954 29 H 3.762138 2.296539 4.273560 2.500795 2.639011 30 H 6.461627 8.140010 2.382678 6.481024 4.733729 31 H 3.217253 6.030015 4.926590 7.120931 6.507513 26 27 28 29 30 26 H 0.000000 27 H 2.662898 0.000000 28 H 3.050348 3.793253 0.000000 29 H 3.787079 2.951135 2.336903 0.000000 30 H 6.177139 6.583125 4.812908 6.332655 0.000000 31 H 2.518202 5.156600 4.238017 5.830506 6.505484 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.070845 2.833436 -0.950261 2 8 0 -1.528954 -2.552017 1.086066 3 8 0 -3.813838 -1.592752 0.219301 4 8 0 -1.332274 0.566082 -0.692188 5 8 0 5.040552 -0.084800 0.076402 6 7 0 0.537550 -0.823993 -0.604184 7 7 0 1.224391 1.320220 0.435192 8 7 0 3.575680 1.578029 0.723751 9 7 0 2.599244 -1.689013 -0.905468 10 6 0 -3.147676 1.933963 0.134860 11 6 0 -0.901766 -0.774855 -0.532888 12 6 0 -2.732976 0.560176 -0.347951 13 6 0 -1.515734 -1.175562 0.825595 14 6 0 -2.943073 -0.589518 0.692410 15 6 0 1.444955 0.081174 -0.109597 16 6 0 3.889700 0.296362 0.161241 17 6 0 2.703357 -0.450904 -0.288330 18 6 0 2.367430 2.006050 0.808528 19 6 0 1.326136 -1.867114 -1.104578 20 1 0 -3.316497 3.716907 -0.638289 21 1 0 -0.619514 -2.824875 1.286293 22 1 0 -4.711512 -1.228128 0.193675 23 1 0 0.307888 1.754046 0.399996 24 1 0 -4.174974 1.851693 0.532596 25 1 0 -2.498035 2.232620 0.977102 26 1 0 -1.295940 -1.446459 -1.309401 27 1 0 -3.307160 0.297747 -1.248003 28 1 0 -0.982944 -0.612945 1.608117 29 1 0 -3.281116 -0.192686 1.661979 30 1 0 2.166393 3.004855 1.211533 31 1 0 0.856113 -2.727710 -1.570944 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6838071 0.2405957 0.1955246 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1509.4860418652 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.340061665 A.U. after 17 cycles Convg = 0.3176D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003736174 RMS 0.000807175 Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00273 0.00890 0.01081 0.01317 Eigenvalues --- 0.01336 0.01380 0.01794 0.02251 0.02283 Eigenvalues --- 0.02356 0.02370 0.02397 0.02537 0.02560 Eigenvalues --- 0.02841 0.02890 0.02907 0.03030 0.03769 Eigenvalues --- 0.04232 0.05013 0.05140 0.05262 0.05536 Eigenvalues --- 0.05550 0.05785 0.05970 0.06114 0.06455 Eigenvalues --- 0.07900 0.08497 0.09813 0.11092 0.13188 Eigenvalues --- 0.13705 0.15385 0.15513 0.15986 0.15998 Eigenvalues --- 0.16000 0.16017 0.16256 0.16840 0.19119 Eigenvalues --- 0.20042 0.22018 0.23353 0.24019 0.24453 Eigenvalues --- 0.24822 0.24948 0.25116 0.25198 0.25715 Eigenvalues --- 0.27205 0.27635 0.28382 0.33875 0.34094 Eigenvalues --- 0.34319 0.34396 0.34623 0.34645 0.38457 Eigenvalues --- 0.38497 0.39857 0.40243 0.41202 0.41494 Eigenvalues --- 0.42011 0.44374 0.46461 0.49803 0.50875 Eigenvalues --- 0.51029 0.51232 0.51689 0.52091 0.52814 Eigenvalues --- 0.56013 0.56105 0.58123 0.60079 0.64191 Eigenvalues --- 0.68796 0.988441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.853 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.12868 -0.12868 Cosine: 0.853 > 0.500 Length: 1.171 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.15572510 RMS(Int)= 0.00570935 Iteration 2 RMS(Cart)= 0.00982602 RMS(Int)= 0.00061738 Iteration 3 RMS(Cart)= 0.00002270 RMS(Int)= 0.00061721 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061721 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66742 0.00112 -0.00120 0.00003 -0.00116 2.66626 R2 1.83039 0.00054 -0.00017 -0.00011 -0.00028 1.83011 R3 2.64740 0.00036 -0.00175 -0.00409 -0.00584 2.64157 R4 1.83374 0.00031 -0.00022 -0.00077 -0.00099 1.83274 R5 2.66481 0.00108 -0.00116 -0.00009 -0.00125 2.66356 R6 1.83160 0.00035 -0.00022 -0.00074 -0.00096 1.83064 R7 2.67837 0.00077 -0.00058 0.00238 0.00256 2.68093 R8 2.72573 0.00073 0.00089 0.00663 0.00741 2.73314 R9 2.29657 0.00068 -0.00164 -0.00340 -0.00504 2.29154 R10 2.72483 0.00074 0.00037 0.00327 0.00364 2.72847 R11 2.59611 -0.00062 0.00058 0.00185 0.00256 2.59866 R12 2.64586 -0.00151 0.00188 0.00409 0.00604 2.65191 R13 2.59153 -0.00141 0.00030 -0.00027 0.00014 2.59167 R14 2.61594 -0.00193 0.00212 0.00519 0.00742 2.62337 R15 1.91732 -0.00265 0.00118 0.00235 0.00352 1.92085 R16 2.71075 -0.00005 0.00516 0.01791 0.02296 2.73371 R17 2.42759 0.00075 -0.00125 -0.00252 -0.00377 2.42382 R18 2.62163 -0.00136 0.00191 0.00423 0.00601 2.62764 R19 2.45822 0.00264 -0.00126 -0.00083 -0.00216 2.45606 R20 2.86116 0.00111 -0.00030 0.00075 0.00046 2.86161 R21 2.08753 -0.00037 0.00021 0.00022 0.00043 2.08797 R22 2.08778 -0.00060 0.00057 0.00045 0.00103 2.08881 R23 2.91716 -0.00022 -0.00039 -0.00240 -0.00214 2.91503 R24 2.07818 -0.00021 0.00012 -0.00041 -0.00029 2.07789 R25 2.95685 0.00036 0.00155 0.00420 0.00485 2.96171 R26 2.07754 -0.00049 -0.00000 -0.00121 -0.00121 2.07633 R27 2.92663 -0.00116 -0.00005 -0.00890 -0.00929 2.91734 R28 2.08105 -0.00012 0.00025 0.00084 0.00109 2.08214 R29 2.08026 -0.00063 0.00007 -0.00135 -0.00128 2.07898 R30 2.60387 0.00203 -0.00126 0.00083 -0.00043 2.60344 R31 2.78241 -0.00374 0.00130 -0.00031 0.00089 2.78330 R32 2.07047 -0.00334 0.00246 0.00443 0.00689 2.07736 R33 2.05194 -0.00227 0.00124 0.00139 0.00263 2.05457 A1 1.89633 -0.00047 0.00102 0.00239 0.00341 1.89974 A2 1.88157 -0.00009 0.00112 0.00429 0.00541 1.88698 A3 1.88929 -0.00007 0.00164 0.00599 0.00763 1.89692 A4 1.83824 0.00095 -0.00010 0.01800 0.01518 1.85342 A5 2.23834 0.00083 -0.00022 0.00273 0.00160 2.23994 A6 2.22090 -0.00161 0.00065 -0.00733 -0.00749 2.21341 A7 1.82092 0.00071 -0.00072 -0.00022 -0.00159 1.81934 A8 2.00640 0.00130 -0.00168 -0.00310 -0.00534 2.00106 A9 2.11510 -0.00154 -0.00124 -0.01249 -0.01469 2.10041 A10 2.14527 0.00014 0.00138 0.00549 0.00563 2.15091 A11 2.12877 -0.00016 -0.00029 -0.00274 -0.00301 2.12576 A12 1.83768 -0.00019 -0.00014 -0.00048 -0.00097 1.83671 A13 1.89456 0.00034 -0.00000 -0.00156 -0.00156 1.89300 A14 1.95504 -0.00027 0.00087 0.00572 0.00658 1.96162 A15 1.96252 -0.00062 0.00167 -0.00017 0.00149 1.96401 A16 1.87754 0.00057 -0.00178 -0.00032 -0.00210 1.87544 A17 1.90427 -0.00011 0.00041 -0.00251 -0.00211 1.90216 A18 1.86761 0.00013 -0.00130 -0.00133 -0.00264 1.86497 A19 1.90697 0.00109 -0.00049 0.00287 0.00274 1.90971 A20 1.79639 -0.00038 -0.00167 -0.00135 -0.00389 1.79250 A21 1.97094 -0.00093 0.00177 -0.00197 -0.00009 1.97086 A22 2.01715 -0.00061 -0.00011 -0.00420 -0.00348 2.01366 A23 1.87765 0.00043 -0.00004 0.00122 0.00105 1.87870 A24 1.89684 0.00030 0.00064 0.00315 0.00347 1.90031 A25 1.91598 0.00069 -0.00032 -0.00274 -0.00211 1.91387 A26 1.86720 -0.00113 0.00082 0.00175 -0.00003 1.86717 A27 1.88891 -0.00010 -0.00055 -0.00175 -0.00164 1.88727 A28 2.00192 0.00028 -0.00013 -0.00110 0.00001 2.00193 A29 1.91198 -0.00063 0.00145 0.00115 0.00200 1.91398 A30 1.87425 0.00086 -0.00134 0.00272 0.00166 1.87591 A31 2.00690 -0.00033 0.00257 0.00805 0.01151 2.01841 A32 1.95961 0.00025 0.00004 -0.00068 0.00040 1.96001 A33 1.95456 0.00008 0.00279 0.01193 0.01428 1.96884 A34 1.76466 0.00056 -0.00248 -0.00742 -0.01233 1.75233 A35 1.87579 -0.00010 -0.00244 -0.00944 -0.01164 1.86415 A36 1.88986 -0.00045 -0.00118 -0.00530 -0.00626 1.88360 A37 1.96338 -0.00054 -0.00008 -0.00445 -0.00381 1.95957 A38 1.90577 -0.00043 -0.00228 -0.01613 -0.01751 1.88825 A39 1.94157 0.00007 0.00220 0.00736 0.00889 1.95046 A40 1.78388 0.00089 -0.00189 -0.00281 -0.00827 1.77561 A41 1.94118 0.00009 0.00078 0.00698 0.00871 1.94989 A42 1.92163 -0.00003 0.00093 0.00789 0.01003 1.93166 A43 2.25504 0.00096 -0.00194 -0.00303 -0.00512 2.24991 A44 1.87769 -0.00026 0.00055 0.00043 0.00095 1.87864 A45 2.14993 -0.00070 0.00137 0.00254 0.00409 2.15403 A46 2.11169 -0.00070 -0.00030 -0.00332 -0.00359 2.10811 A47 2.19261 -0.00015 0.00229 0.00749 0.00981 2.20242 A48 1.97883 0.00085 -0.00200 -0.00403 -0.00618 1.97266 A49 1.91111 -0.00003 -0.00002 0.00080 0.00060 1.91172 A50 2.27737 0.00030 -0.00110 -0.00411 -0.00514 2.27223 A51 2.09470 -0.00027 0.00112 0.00333 0.00450 2.09920 A52 2.20652 -0.00101 0.00141 0.00408 0.00572 2.21224 A53 1.98159 0.00103 -0.00224 -0.00481 -0.00717 1.97442 A54 2.09508 -0.00001 0.00083 0.00072 0.00142 2.09650 A55 1.97633 -0.00016 0.00021 0.00213 0.00200 1.97833 A56 2.09459 0.00089 -0.00244 -0.00343 -0.00613 2.08847 A57 2.21167 -0.00069 0.00215 0.00281 0.00470 2.21636 D1 -3.11943 0.00029 -0.00120 -0.00485 -0.00606 -3.12549 D2 1.09317 -0.00048 0.00047 -0.00691 -0.00643 1.08674 D3 -1.01091 -0.00001 0.00036 -0.00917 -0.00882 -1.01973 D4 1.28010 -0.00014 0.01149 0.04924 0.06169 1.34179 D5 -2.99818 0.00053 0.01005 0.04457 0.05373 -2.94445 D6 -0.86762 0.00019 0.01058 0.04594 0.05644 -0.81119 D7 -1.23464 0.00004 -0.00972 -0.04869 -0.05989 -1.29453 D8 3.08092 -0.00049 -0.00598 -0.03323 -0.03770 3.04322 D9 0.95651 -0.00021 -0.00707 -0.03707 -0.04417 0.91234 D10 -2.95014 0.00128 -0.00059 0.04639 0.04641 -2.90373 D11 -0.79775 0.00089 -0.00194 0.04214 0.04149 -0.75626 D12 1.24417 0.00059 -0.00133 0.04415 0.04325 1.28742 D13 2.68950 -0.00057 -0.00949 -0.10323 -0.11284 2.57667 D14 0.50714 -0.00061 -0.00967 -0.10130 -0.11151 0.39562 D15 -1.50761 -0.00099 -0.00826 -0.10449 -0.11262 -1.62024 D16 0.65822 0.00010 -0.01630 -0.05661 -0.07315 0.58507 D17 -1.35697 0.00020 -0.01376 -0.05432 -0.06799 -1.42496 D18 2.80373 -0.00011 -0.01447 -0.05652 -0.07094 2.73279 D19 -2.58015 -0.00091 -0.02262 -0.13369 -0.15648 -2.73663 D20 1.68784 -0.00082 -0.02007 -0.13140 -0.15131 1.53653 D21 -0.43464 -0.00113 -0.02079 -0.13360 -0.15427 -0.58890 D22 -0.14386 -0.00007 -0.00777 -0.02995 -0.03789 -0.18175 D23 3.03225 -0.00012 -0.00711 -0.02823 -0.03563 2.99662 D24 3.07720 0.00088 -0.00261 0.03372 0.03113 3.10833 D25 -0.02987 0.00082 -0.00195 0.03544 0.03339 0.00352 D26 -3.01825 -0.00067 0.00924 0.00530 0.01431 -3.00394 D27 0.08885 0.00055 0.00565 0.04955 0.05495 0.14380 D28 0.04494 -0.00145 0.00412 -0.05691 -0.05276 -0.00782 D29 -3.13114 -0.00024 0.00053 -0.01265 -0.01211 3.13993 D30 -3.11082 0.00022 0.00334 0.02024 0.02338 -3.08744 D31 -0.00854 0.00030 0.00257 0.01822 0.02071 0.01216 D32 -0.15744 -0.00029 -0.00816 -0.03635 -0.04409 -0.20153 D33 2.94483 -0.00021 -0.00893 -0.03837 -0.04676 2.89807 D34 -0.03453 -0.00011 -0.00388 -0.01476 -0.01863 -0.05316 D35 3.11000 -0.00007 -0.00255 -0.01120 -0.01387 3.09614 D36 -2.98427 0.00061 0.00801 0.04511 0.05352 -2.93074 D37 0.16026 0.00064 0.00934 0.04867 0.05829 0.21855 D38 3.12740 0.00030 -0.00057 0.01147 0.01085 3.13826 D39 -0.00423 -0.00013 0.00113 -0.00305 -0.00194 -0.00618 D40 0.04074 0.00005 0.00199 0.00766 0.00973 0.05047 D41 -3.10397 0.00002 0.00059 0.00389 0.00465 -3.09932 D42 0.01915 -0.00084 0.00302 -0.02817 -0.02516 -0.00601 D43 -3.12447 -0.00058 0.00281 -0.01585 -0.01319 -3.13766 D44 -0.03986 0.00142 -0.00443 0.05288 0.04843 0.00856 D45 3.13900 0.00007 -0.00054 0.00522 0.00447 -3.13972 D46 1.17180 -0.00033 0.00500 -0.09032 -0.08438 1.08742 D47 -3.00882 -0.00108 0.00573 -0.09085 -0.08597 -3.09480 D48 -0.90009 -0.00025 0.00499 -0.08722 -0.08231 -0.98240 D49 -2.99250 -0.00011 0.00499 -0.08453 -0.07860 -3.07110 D50 -0.88994 -0.00087 0.00572 -0.08506 -0.08020 -0.97014 D51 1.21879 -0.00003 0.00498 -0.08143 -0.07653 1.14226 D52 -0.97233 0.00029 0.00270 -0.08756 -0.08391 -1.05624 D53 1.13024 -0.00047 0.00344 -0.08810 -0.08551 1.04472 D54 -3.04422 0.00037 0.00270 -0.08447 -0.08185 -3.12607 D55 2.87879 -0.00051 0.01268 0.03149 0.04376 2.92254 D56 0.76382 -0.00101 0.01293 0.03312 0.04565 0.80947 D57 -1.21516 -0.00072 0.01626 0.04546 0.06157 -1.15359 D58 -1.32718 0.00025 0.01088 0.03189 0.04268 -1.28451 D59 2.84103 -0.00026 0.01112 0.03353 0.04457 2.88561 D60 0.86206 0.00004 0.01445 0.04587 0.06049 0.92255 D61 0.78496 0.00062 0.01122 0.03302 0.04430 0.82927 D62 -1.33001 0.00012 0.01147 0.03465 0.04620 -1.28381 D63 2.97421 0.00041 0.01480 0.04699 0.06212 3.03632 D64 -2.05425 0.00042 0.02080 0.14071 0.16183 -1.89242 D65 -0.01261 0.00017 0.01697 0.11815 0.13505 0.12245 D66 2.03758 0.00067 0.01737 0.12888 0.14601 2.18359 D67 2.09964 0.00017 0.02070 0.14364 0.16453 2.26418 D68 -2.14190 -0.00007 0.01686 0.12108 0.13776 -2.00414 D69 -0.09172 0.00043 0.01726 0.13181 0.14872 0.05700 D70 -0.02972 0.00017 0.01992 0.14089 0.16073 0.13101 D71 2.01192 -0.00007 0.01608 0.11833 0.13396 2.14588 D72 -2.22108 0.00043 0.01648 0.12906 0.14492 -2.07616 D73 -0.49970 -0.00025 -0.02093 -0.10777 -0.12873 -0.62843 D74 -2.58234 0.00010 -0.01875 -0.09404 -0.11272 -2.69506 D75 1.63672 -0.00046 -0.01906 -0.10408 -0.12278 1.51394 D76 1.64823 -0.00018 -0.01936 -0.10310 -0.12242 1.52580 D77 -0.43441 0.00018 -0.01719 -0.08937 -0.10641 -0.54082 D78 -2.49854 -0.00039 -0.01750 -0.09941 -0.11647 -2.61501 D79 -2.66663 -0.00020 -0.02366 -0.11871 -0.14271 -2.80935 D80 1.53391 0.00015 -0.02149 -0.10498 -0.12670 1.40721 D81 -0.53021 -0.00041 -0.02180 -0.11503 -0.13676 -0.66697 D82 0.00804 -0.00006 -0.00055 -0.00618 -0.00670 0.00134 D83 -3.13177 -0.00028 -0.00036 -0.01699 -0.01728 3.13414 D84 -3.10159 -0.00015 0.00012 -0.00446 -0.00438 -3.10597 D85 0.04178 -0.00038 0.00031 -0.01527 -0.01495 0.02683 D86 -0.02174 -0.00045 -0.00013 -0.02185 -0.02194 -0.04368 D87 3.11765 -0.00017 -0.00036 -0.00844 -0.00889 3.10876 D88 3.10936 -0.00000 -0.00191 -0.00661 -0.00842 3.10093 D89 -0.03444 0.00028 -0.00215 0.00680 0.00463 -0.02981 Item Value Threshold Converged? Maximum Force 0.003736 0.002500 NO RMS Force 0.000807 0.001667 YES Maximum Displacement 0.634310 0.010000 NO RMS Displacement 0.156354 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.913153 0.000000 3 O 4.713534 2.642915 0.000000 4 O 2.818262 3.599620 3.335507 0.000000 5 O 8.480935 7.055476 8.904787 6.454267 0.000000 6 N 5.070329 3.164462 4.385167 2.336528 4.619574 7 N 4.450397 4.859705 5.812600 2.847911 4.089545 8 N 6.661722 6.615607 8.037243 5.183026 2.314923 9 N 7.188866 4.570671 6.370669 4.560801 3.087618 10 C 1.410924 4.801755 3.655731 2.420415 8.336149 11 C 4.197456 2.489989 3.005021 1.418685 6.018863 12 C 2.374224 3.651538 2.473403 1.446315 7.801872 13 C 4.564878 1.397857 2.393415 2.314004 6.687635 14 C 3.803825 2.444387 1.409496 2.423263 8.033080 15 C 5.170431 4.160971 5.464337 2.865683 3.607645 16 C 7.275800 6.180626 7.868676 5.294378 1.212630 17 C 6.519697 4.886189 6.543108 4.183502 2.397693 18 C 5.426481 6.071987 7.181272 4.204935 3.474130 19 C 6.431393 3.541647 5.148745 3.662463 4.289937 20 H 0.968454 6.668077 5.494535 3.687044 8.971811 21 H 6.470280 0.969846 3.600511 4.005566 6.375699 22 H 4.694545 3.555544 0.968731 3.890592 9.772299 23 H 3.441132 4.838552 5.332822 2.227413 5.090762 24 H 2.097447 5.154474 3.615087 3.357014 9.359439 25 H 2.099438 4.709571 4.126335 2.667952 7.835954 26 H 4.700843 2.676990 2.779249 2.106381 6.638237 27 H 2.599453 4.203623 2.449871 2.070796 8.494420 28 H 4.535225 2.088547 3.307838 2.562685 6.257336 29 H 4.013585 2.940321 2.084798 3.213864 8.558348 30 H 5.242900 6.771509 7.643093 4.616448 4.378006 31 H 6.897867 3.393099 4.912505 4.094902 5.224406 6 7 8 9 10 6 N 0.000000 7 N 2.478124 0.000000 8 N 4.099040 2.388124 0.000000 9 N 2.259275 3.574226 3.787731 0.000000 10 C 4.623126 4.307823 6.635577 6.827469 0.000000 11 C 1.443843 3.139242 5.218531 3.638865 3.563785 12 C 3.571976 4.064781 6.447666 5.831047 1.514300 13 C 2.524494 3.800880 5.842903 4.445844 3.499185 14 C 3.713997 4.665625 6.930991 5.833265 2.594811 15 C 1.375153 1.371453 2.737161 2.261075 4.878366 16 C 3.620090 2.878512 1.446616 2.597302 7.129313 17 C 2.221970 2.420740 2.434905 1.390487 6.254864 18 C 3.654179 1.388226 1.282630 4.082822 5.429556 19 C 1.403328 3.543460 4.509008 1.299690 5.979931 20 H 5.866378 4.926107 7.002530 7.930131 1.952290 21 H 3.005397 4.686585 6.151324 3.982831 5.413802 22 H 5.245691 6.488394 8.781473 7.293681 3.671480 23 H 2.762358 1.016469 3.293499 4.330430 3.375660 24 H 5.523351 5.359221 7.676668 7.751312 1.104904 25 H 4.527190 3.827094 6.043311 6.608280 1.105353 26 H 2.063013 4.106946 6.076837 3.944382 4.146551 27 H 4.123831 4.878548 7.235804 6.342033 2.149434 28 H 2.702348 3.264073 5.216759 4.474515 3.451641 29 H 4.528459 5.107190 7.322733 6.584326 2.631985 30 H 4.538891 2.081912 2.066086 5.173076 5.382667 31 H 2.159040 4.533572 5.594143 2.138131 6.380550 11 12 13 14 15 11 C 0.000000 12 C 2.291055 0.000000 13 C 1.542566 2.413259 0.000000 14 C 2.371221 1.567267 1.543790 0.000000 15 C 2.537521 4.200658 3.379090 4.539261 0.000000 16 C 4.964161 6.635037 5.658124 6.935877 2.472508 17 C 3.629791 5.525588 4.417562 5.733532 1.377680 18 C 4.501257 5.385405 5.098176 5.996900 2.323001 19 C 2.546088 4.819608 3.431551 4.745728 2.193125 20 H 5.062180 3.223403 5.311503 4.528965 5.816392 21 H 2.793646 4.326801 1.933314 3.270201 3.859088 22 H 3.824981 2.752044 3.243404 1.949360 6.269467 23 H 2.950147 3.307923 3.593951 4.136902 2.079093 24 H 4.333522 2.125477 4.004689 2.774037 5.883026 25 H 3.677348 2.145698 3.397029 2.832031 4.552305 26 H 1.099572 2.689235 2.164777 2.689498 3.354559 27 H 2.802942 1.098745 3.161662 2.167528 4.905505 28 H 2.139268 2.788710 1.101824 2.155039 3.103033 29 H 3.308913 2.223253 2.189282 1.100147 5.166539 30 H 5.174233 5.637344 5.682940 6.377453 3.288632 31 H 2.818564 5.060026 3.599516 4.812351 3.222498 16 17 18 19 20 16 C 0.000000 17 C 1.472861 0.000000 18 C 2.386041 2.711566 0.000000 19 C 3.585540 2.138334 4.445597 0.000000 20 H 7.770035 7.150417 5.733264 7.249691 0.000000 21 H 5.595774 4.357242 5.771281 3.133129 7.203498 22 H 8.704731 7.409238 7.849061 6.072412 5.401842 23 H 3.880306 3.322486 2.123033 4.042882 3.913310 24 H 8.158770 7.250998 6.472184 6.832143 2.368948 25 H 6.637899 5.897993 4.831959 5.899984 2.348074 26 H 5.667875 4.251949 5.442321 2.693818 5.632592 27 H 7.350944 6.177007 6.201881 5.244313 3.499202 28 H 5.204006 4.160958 4.438549 3.716420 5.144251 29 H 7.455623 6.368152 6.342392 5.588343 4.549589 30 H 3.390254 3.808552 1.099293 5.462919 5.367457 31 H 4.623099 3.203613 5.511786 1.087230 7.774640 21 22 23 24 25 21 H 0.000000 22 H 4.520846 0.000000 23 H 4.865540 5.900280 0.000000 24 H 5.872736 3.362347 4.450242 0.000000 25 H 5.183081 4.277025 2.960838 1.775065 0.000000 26 H 3.097980 3.596439 3.919534 4.789781 4.483354 27 H 4.958851 2.519314 4.120327 2.486627 3.059339 28 H 2.261388 4.042871 3.115794 4.031992 3.004933 29 H 3.706710 2.294614 4.546715 2.517519 2.634338 30 H 6.556225 8.215161 2.391122 6.390922 4.720649 31 H 3.071658 5.840972 4.914920 7.128739 6.426618 26 27 28 29 30 26 H 0.000000 27 H 2.785262 0.000000 28 H 3.048369 3.757884 0.000000 29 H 3.759564 2.913858 2.370999 0.000000 30 H 6.149107 6.466547 4.948273 6.601328 0.000000 31 H 2.559238 5.324189 4.141713 5.721065 6.508372 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.826100 2.964007 -0.705519 2 8 0 -1.573321 -2.521647 1.112038 3 8 0 -3.775296 -1.602439 -0.024345 4 8 0 -1.340486 0.569140 -0.718287 5 8 0 5.009133 -0.158024 0.182344 6 7 0 0.508228 -0.854022 -0.590900 7 7 0 1.214660 1.365475 0.255199 8 7 0 3.567637 1.608391 0.583268 9 7 0 2.554777 -1.803161 -0.713783 10 6 0 -3.050692 1.968733 0.269003 11 6 0 -0.933000 -0.778951 -0.547193 12 6 0 -2.736157 0.619462 -0.342258 13 6 0 -1.574030 -1.158235 0.803635 14 6 0 -3.000634 -0.604335 0.600450 15 6 0 1.424397 0.072663 -0.151656 16 6 0 3.868684 0.254012 0.173721 17 6 0 2.672237 -0.506500 -0.225596 18 6 0 2.369187 2.065374 0.578281 19 6 0 1.282399 -1.979741 -0.911441 20 1 0 -3.011667 3.830960 -0.315825 21 1 0 -0.680137 -2.764956 1.401217 22 1 0 -4.693182 -1.296830 -0.074631 23 1 0 0.316995 1.814836 0.095572 24 1 0 -4.101746 1.941793 0.608669 25 1 0 -2.426190 2.109692 1.170076 26 1 0 -1.325308 -1.447221 -1.327301 27 1 0 -3.339959 0.474415 -1.248694 28 1 0 -1.079081 -0.545777 1.574306 29 1 0 -3.436384 -0.291645 1.561008 30 1 0 2.176382 3.111116 0.857018 31 1 0 0.797379 -2.876370 -1.289436 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6771151 0.2486572 0.1962592 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1513.2686485654 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.341440869 A.U. after 13 cycles Convg = 0.9606D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005454909 RMS 0.001205361 Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 7.74D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00283 0.00773 0.01114 0.01330 Eigenvalues --- 0.01336 0.01379 0.01866 0.02263 0.02278 Eigenvalues --- 0.02353 0.02369 0.02395 0.02559 0.02624 Eigenvalues --- 0.02847 0.02901 0.03029 0.03674 0.03851 Eigenvalues --- 0.04338 0.05151 0.05242 0.05414 0.05436 Eigenvalues --- 0.05644 0.05743 0.05984 0.06183 0.06996 Eigenvalues --- 0.07874 0.08470 0.09630 0.11071 0.13084 Eigenvalues --- 0.13696 0.15331 0.15838 0.15984 0.16000 Eigenvalues --- 0.16002 0.16006 0.16328 0.17030 0.19164 Eigenvalues --- 0.20049 0.22019 0.23273 0.23993 0.24392 Eigenvalues --- 0.24645 0.24965 0.25105 0.25336 0.25840 Eigenvalues --- 0.27129 0.27567 0.28350 0.33878 0.34088 Eigenvalues --- 0.34311 0.34394 0.34616 0.34643 0.38644 Eigenvalues --- 0.38883 0.39908 0.40237 0.41393 0.41638 Eigenvalues --- 0.41912 0.44378 0.46328 0.49802 0.50871 Eigenvalues --- 0.51048 0.51285 0.51897 0.52169 0.54308 Eigenvalues --- 0.55477 0.56670 0.58664 0.60174 0.63696 Eigenvalues --- 0.68345 0.990551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.682 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.43572 -0.43572 Cosine: 0.682 > 0.500 Length: 1.538 GDIIS step was calculated using 2 of the last 6 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.22114348 RMS(Int)= 0.01111792 Iteration 2 RMS(Cart)= 0.02016075 RMS(Int)= 0.00104794 Iteration 3 RMS(Cart)= 0.00015105 RMS(Int)= 0.00104400 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00104400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66626 0.00147 -0.00028 0.00166 0.00139 2.66765 R2 1.83011 0.00067 -0.00007 0.00030 0.00024 1.83035 R3 2.64157 0.00145 -0.00138 -0.00233 -0.00372 2.63785 R4 1.83274 0.00060 -0.00024 -0.00035 -0.00059 1.83216 R5 2.66356 0.00204 -0.00030 0.00255 0.00226 2.66582 R6 1.83064 0.00063 -0.00023 -0.00030 -0.00053 1.83011 R7 2.68093 -0.00137 0.00061 0.00114 0.00284 2.68377 R8 2.73314 -0.00041 0.00175 0.00536 0.00640 2.73954 R9 2.29154 0.00291 -0.00119 -0.00184 -0.00304 2.28850 R10 2.72847 0.00010 0.00086 0.00312 0.00398 2.73245 R11 2.59866 -0.00175 0.00061 0.00034 0.00110 2.59976 R12 2.65191 -0.00352 0.00143 0.00105 0.00260 2.65451 R13 2.59167 -0.00088 0.00003 0.00005 0.00021 2.59188 R14 2.62337 -0.00394 0.00176 0.00277 0.00465 2.62802 R15 1.92085 -0.00324 0.00083 0.00080 0.00163 1.92248 R16 2.73371 -0.00484 0.00543 0.01424 0.01955 2.75325 R17 2.42382 0.00213 -0.00089 -0.00097 -0.00186 2.42196 R18 2.62764 -0.00306 0.00142 0.00184 0.00309 2.63073 R19 2.45606 0.00338 -0.00051 0.00126 0.00069 2.45674 R20 2.86161 0.00139 0.00011 0.00215 0.00226 2.86387 R21 2.08797 -0.00071 0.00010 -0.00065 -0.00054 2.08742 R22 2.08881 -0.00094 0.00024 -0.00071 -0.00047 2.08835 R23 2.91503 -0.00018 -0.00051 -0.00048 0.00052 2.91555 R24 2.07789 -0.00044 -0.00007 -0.00120 -0.00127 2.07662 R25 2.96171 -0.00105 0.00115 -0.00199 -0.00249 2.95922 R26 2.07633 -0.00051 -0.00029 -0.00183 -0.00211 2.07421 R27 2.91734 -0.00073 -0.00220 -0.01098 -0.01335 2.90399 R28 2.08214 -0.00021 0.00026 0.00074 0.00100 2.08315 R29 2.07898 -0.00049 -0.00030 -0.00171 -0.00201 2.07697 R30 2.60344 0.00173 -0.00010 0.00179 0.00166 2.60510 R31 2.78330 -0.00516 0.00021 -0.00476 -0.00467 2.77863 R32 2.07736 -0.00545 0.00163 0.00016 0.00179 2.07915 R33 2.05457 -0.00319 0.00062 -0.00108 -0.00046 2.05411 A1 1.89974 -0.00122 0.00081 -0.00093 -0.00012 1.89962 A2 1.88698 -0.00043 0.00128 0.00364 0.00492 1.89190 A3 1.89692 -0.00051 0.00181 0.00515 0.00696 1.90388 A4 1.85342 0.00102 0.00359 0.02783 0.02523 1.87865 A5 2.23994 -0.00023 0.00038 0.00085 0.00010 2.24004 A6 2.21341 -0.00126 -0.00177 -0.00969 -0.01238 2.20103 A7 1.81934 0.00149 -0.00038 0.00203 0.00115 1.82049 A8 2.00106 0.00141 -0.00126 -0.00240 -0.00434 1.99672 A9 2.10041 -0.00067 -0.00348 -0.01328 -0.01788 2.08253 A10 2.15091 -0.00076 0.00133 0.00125 0.00109 2.15200 A11 2.12576 0.00043 -0.00071 -0.00234 -0.00306 2.12270 A12 1.83671 0.00003 -0.00023 -0.00013 -0.00049 1.83622 A13 1.89300 0.00042 -0.00037 -0.00276 -0.00314 1.88986 A14 1.96162 -0.00055 0.00156 0.00505 0.00661 1.96823 A15 1.96401 -0.00118 0.00035 -0.00608 -0.00574 1.95827 A16 1.87544 0.00073 -0.00050 0.00271 0.00222 1.87766 A17 1.90216 0.00037 -0.00050 -0.00111 -0.00163 1.90053 A18 1.86497 0.00032 -0.00063 0.00248 0.00186 1.86683 A19 1.90971 -0.00071 0.00065 -0.01116 -0.00984 1.89987 A20 1.79250 -0.00022 -0.00092 0.00336 0.00097 1.79347 A21 1.97086 -0.00051 -0.00002 -0.00166 -0.00154 1.96932 A22 2.01366 0.00045 -0.00082 -0.00254 -0.00206 2.01160 A23 1.87870 0.00082 0.00025 0.00635 0.00638 1.88507 A24 1.90031 0.00010 0.00082 0.00522 0.00554 1.90585 A25 1.91387 0.00020 -0.00050 -0.00938 -0.00829 1.90558 A26 1.86717 -0.00049 -0.00001 -0.00229 -0.00706 1.86011 A27 1.88727 -0.00037 -0.00039 -0.00098 -0.00000 1.88727 A28 2.00193 -0.00044 0.00000 -0.00515 -0.00309 1.99884 A29 1.91398 -0.00005 0.00047 0.00517 0.00454 1.91852 A30 1.87591 0.00115 0.00039 0.01297 0.01397 1.88988 A31 2.01841 -0.00069 0.00272 0.00523 0.00923 2.02764 A32 1.96001 0.00120 0.00009 0.00179 0.00337 1.96338 A33 1.96884 -0.00058 0.00338 0.00602 0.00875 1.97760 A34 1.75233 0.00018 -0.00292 -0.00607 -0.01236 1.73998 A35 1.86415 0.00044 -0.00275 -0.00591 -0.00825 1.85590 A36 1.88360 -0.00050 -0.00148 -0.00306 -0.00420 1.87940 A37 1.95957 -0.00066 -0.00090 -0.00402 -0.00374 1.95583 A38 1.88825 0.00074 -0.00415 -0.01308 -0.01598 1.87227 A39 1.95046 -0.00043 0.00210 0.00389 0.00493 1.95539 A40 1.77561 0.00033 -0.00196 -0.00494 -0.01253 1.76308 A41 1.94989 0.00030 0.00206 0.00646 0.01011 1.96001 A42 1.93166 -0.00019 0.00237 0.01055 0.01500 1.94666 A43 2.24991 0.00156 -0.00121 -0.00064 -0.00210 2.24781 A44 1.87864 -0.00056 0.00023 -0.00164 -0.00131 1.87733 A45 2.15403 -0.00100 0.00097 0.00238 0.00350 2.15753 A46 2.10811 -0.00059 -0.00085 -0.00362 -0.00440 2.10371 A47 2.20242 -0.00135 0.00232 0.00529 0.00768 2.21010 A48 1.97266 0.00193 -0.00146 -0.00167 -0.00329 1.96937 A49 1.91172 -0.00009 0.00014 0.00079 0.00085 1.91257 A50 2.27223 0.00101 -0.00122 -0.00241 -0.00360 2.26863 A51 2.09920 -0.00091 0.00106 0.00158 0.00266 2.10186 A52 2.21224 -0.00186 0.00135 0.00199 0.00358 2.21582 A53 1.97442 0.00185 -0.00170 -0.00186 -0.00370 1.97072 A54 2.09650 0.00002 0.00034 -0.00019 -0.00000 2.09650 A55 1.97833 -0.00087 0.00047 -0.00109 -0.00059 1.97775 A56 2.08847 0.00179 -0.00145 0.00061 -0.00106 2.08741 A57 2.21636 -0.00092 0.00111 0.00042 0.00132 2.21768 D1 -3.12549 0.00014 -0.00143 -0.00993 -0.01137 -3.13686 D2 1.08674 -0.00070 -0.00152 -0.01455 -0.01608 1.07066 D3 -1.01973 0.00014 -0.00209 -0.01704 -0.01912 -1.03885 D4 1.34179 -0.00035 0.01460 0.04840 0.06425 1.40604 D5 -2.94445 0.00029 0.01272 0.04531 0.05682 -2.88763 D6 -0.81119 0.00009 0.01336 0.04714 0.06046 -0.75073 D7 -1.29453 0.00028 -0.01417 -0.04754 -0.06414 -1.35867 D8 3.04322 -0.00020 -0.00892 -0.03212 -0.03849 3.00473 D9 0.91234 -0.00019 -0.01045 -0.03894 -0.04952 0.86281 D10 -2.90373 0.00091 0.01098 0.08939 0.10129 -2.80244 D11 -0.75626 0.00096 0.00982 0.08276 0.09458 -0.66168 D12 1.28742 0.00070 0.01024 0.09014 0.10099 1.38841 D13 2.57667 -0.00147 -0.02670 -0.15472 -0.18155 2.39512 D14 0.39562 -0.00074 -0.02639 -0.14105 -0.16822 0.22740 D15 -1.62024 -0.00164 -0.02665 -0.15448 -0.18085 -1.80109 D16 0.58507 -0.00046 -0.01731 -0.08692 -0.10467 0.48040 D17 -1.42496 0.00004 -0.01609 -0.08193 -0.09793 -1.52288 D18 2.73279 -0.00101 -0.01679 -0.09177 -0.10856 2.62423 D19 -2.73663 -0.00031 -0.03703 -0.14488 -0.18211 -2.91874 D20 1.53653 0.00019 -0.03581 -0.13988 -0.17537 1.36116 D21 -0.58890 -0.00086 -0.03651 -0.14972 -0.18601 -0.77491 D22 -0.18175 -0.00021 -0.00897 -0.03529 -0.04457 -0.22633 D23 2.99662 -0.00040 -0.00843 -0.03860 -0.04746 2.94916 D24 3.10833 -0.00014 0.00737 0.01349 0.02093 3.12926 D25 0.00352 -0.00033 0.00790 0.01018 0.01805 0.02156 D26 -3.00394 0.00071 0.00339 0.03778 0.04087 -2.96307 D27 0.14380 0.00024 0.01301 0.04823 0.06098 0.20479 D28 -0.00782 0.00075 -0.01249 -0.00883 -0.02131 -0.02913 D29 3.13993 0.00028 -0.00287 0.00162 -0.00120 3.13873 D30 -3.08744 0.00019 0.00553 0.02258 0.02790 -3.05954 D31 0.01216 0.00043 0.00490 0.02626 0.03108 0.04324 D32 -0.20153 -0.00001 -0.01043 -0.03574 -0.04569 -0.24722 D33 2.89807 0.00023 -0.01107 -0.03206 -0.04250 2.85557 D34 -0.05316 -0.00019 -0.00441 -0.02134 -0.02570 -0.07886 D35 3.09614 0.00007 -0.00328 -0.01130 -0.01466 3.08148 D36 -2.93074 -0.00001 0.01267 0.04130 0.05435 -2.87639 D37 0.21855 0.00025 0.01380 0.05133 0.06539 0.28395 D38 3.13826 -0.00001 0.00257 0.00554 0.00809 -3.13684 D39 -0.00618 0.00027 -0.00046 0.00699 0.00650 0.00032 D40 0.05047 -0.00013 0.00230 0.00487 0.00725 0.05772 D41 -3.09932 -0.00040 0.00110 -0.00580 -0.00452 -3.10384 D42 -0.00601 0.00058 -0.00596 0.00317 -0.00279 -0.00880 D43 -3.13766 0.00044 -0.00312 0.00794 0.00466 -3.13300 D44 0.00856 -0.00083 0.01146 0.00359 0.01503 0.02359 D45 -3.13972 -0.00030 0.00106 -0.00778 -0.00690 3.13657 D46 1.08742 -0.00050 -0.01997 -0.12681 -0.14500 0.94243 D47 -3.09480 -0.00128 -0.02035 -0.14026 -0.16222 3.02616 D48 -0.98240 -0.00013 -0.01948 -0.12308 -0.14271 -1.12512 D49 -3.07110 -0.00049 -0.01860 -0.12074 -0.13756 3.07452 D50 -0.97014 -0.00127 -0.01898 -0.13419 -0.15479 -1.12493 D51 1.14226 -0.00013 -0.01811 -0.11701 -0.13528 1.00697 D52 -1.05624 0.00046 -0.01986 -0.11695 -0.13504 -1.19128 D53 1.04472 -0.00032 -0.02024 -0.13041 -0.15227 0.89246 D54 -3.12607 0.00082 -0.01937 -0.11323 -0.13276 3.02436 D55 2.92254 0.00035 0.01036 0.00928 0.01894 2.94148 D56 0.80947 -0.00089 0.01081 0.00854 0.01854 0.82801 D57 -1.15359 -0.00055 0.01457 0.01625 0.03055 -1.12304 D58 -1.28451 -0.00043 0.01010 -0.00344 0.00651 -1.27800 D59 2.88561 -0.00167 0.01055 -0.00418 0.00611 2.89172 D60 0.92255 -0.00134 0.01432 0.00352 0.01812 0.94067 D61 0.82927 0.00101 0.01049 0.00704 0.01764 0.84691 D62 -1.28381 -0.00023 0.01093 0.00631 0.01725 -1.26656 D63 3.03632 0.00011 0.01470 0.01401 0.02926 3.06558 D64 -1.89242 -0.00023 0.03830 0.16258 0.20125 -1.69117 D65 0.12245 0.00054 0.03196 0.14295 0.17449 0.29694 D66 2.18359 0.00063 0.03456 0.15537 0.18942 2.37301 D67 2.26418 0.00015 0.03894 0.17955 0.21881 2.48299 D68 -2.00414 0.00091 0.03260 0.15992 0.19205 -1.81209 D69 0.05700 0.00101 0.03520 0.17234 0.20698 0.26398 D70 0.13101 -0.00034 0.03804 0.16669 0.20456 0.33557 D71 2.14588 0.00042 0.03170 0.14706 0.17780 2.32368 D72 -2.07616 0.00052 0.03430 0.15949 0.19273 -1.88344 D73 -0.62843 -0.00008 -0.03047 -0.10724 -0.13782 -0.76625 D74 -2.69506 0.00020 -0.02668 -0.09488 -0.12140 -2.81646 D75 1.51394 -0.00024 -0.02906 -0.10436 -0.13288 1.38106 D76 1.52580 -0.00019 -0.02897 -0.10387 -0.13280 1.39301 D77 -0.54082 0.00009 -0.02518 -0.09151 -0.11637 -0.65720 D78 -2.61501 -0.00035 -0.02757 -0.10100 -0.12786 -2.74287 D79 -2.80935 0.00021 -0.03378 -0.11393 -0.14826 -2.95761 D80 1.40721 0.00049 -0.02999 -0.10157 -0.13184 1.27537 D81 -0.66697 0.00005 -0.03237 -0.11105 -0.14332 -0.81029 D82 0.00134 -0.00013 -0.00159 -0.00869 -0.01026 -0.00892 D83 3.13414 0.00001 -0.00409 -0.01293 -0.01692 3.11722 D84 -3.10597 -0.00037 -0.00104 -0.01169 -0.01282 -3.11878 D85 0.02683 -0.00024 -0.00354 -0.01594 -0.01948 0.00735 D86 -0.04368 0.00035 -0.00519 -0.00520 -0.01033 -0.05402 D87 3.10876 0.00020 -0.00210 0.00001 -0.00218 3.10658 D88 3.10093 0.00005 -0.00199 -0.00673 -0.00860 3.09233 D89 -0.02981 -0.00010 0.00110 -0.00152 -0.00044 -0.03025 Item Value Threshold Converged? Maximum Force 0.005455 0.002500 NO RMS Force 0.001205 0.001667 YES Maximum Displacement 0.896910 0.010000 NO RMS Displacement 0.224524 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.775886 0.000000 3 O 4.796507 2.678191 0.000000 4 O 2.727847 3.605690 3.220744 0.000000 5 O 8.008259 7.061719 8.818226 6.428647 0.000000 6 N 4.856844 3.168185 4.273886 2.331301 4.620675 7 N 3.915070 4.980015 5.755288 2.779499 4.094297 8 N 6.089941 6.714430 7.981378 5.133355 2.319935 9 N 6.924215 4.483303 6.247357 4.565639 3.089396 10 C 1.411657 4.686426 3.726441 2.417037 8.081752 11 C 4.099015 2.495772 2.882841 1.420190 6.018712 12 C 2.373110 3.660597 2.470156 1.449701 7.737099 13 C 4.396296 1.395891 2.374654 2.316265 6.685642 14 C 3.797836 2.439544 1.410691 2.418506 8.017366 15 C 4.784139 4.216610 5.379110 2.829715 3.609016 16 C 6.800168 6.212332 7.786677 5.263193 1.211024 17 C 6.137647 4.886586 6.445381 4.163225 2.398633 18 C 4.825431 6.203512 7.136051 4.142870 3.476552 19 C 6.259929 3.424962 5.011507 3.679276 4.291776 20 H 0.968581 6.492251 5.595129 3.618812 8.414455 21 H 6.256694 0.969536 3.631397 4.027373 6.408475 22 H 4.905324 3.562868 0.968451 3.815581 9.704980 23 H 2.935935 4.993527 5.287873 2.150630 5.088647 24 H 2.102393 5.138760 3.803141 3.356871 9.148611 25 H 2.095937 4.443188 4.105116 2.725443 7.586481 26 H 4.740697 2.697096 2.617738 2.106125 6.649170 27 H 2.666237 4.326564 2.485255 2.072882 8.500122 28 H 4.185091 2.093177 3.308404 2.542185 6.252774 29 H 4.036742 2.886677 2.088411 3.277160 8.610720 30 H 4.575058 6.934535 7.614673 4.544896 4.382815 31 H 6.825340 3.193962 4.754357 4.127572 5.226959 6 7 8 9 10 6 N 0.000000 7 N 2.477500 0.000000 8 N 4.100719 2.391609 0.000000 9 N 2.260306 3.578217 3.793284 0.000000 10 C 4.513138 4.097239 6.382977 6.657657 0.000000 11 C 1.445949 3.142559 5.223201 3.635346 3.518448 12 C 3.572167 3.977087 6.359472 5.819426 1.515494 13 C 2.524840 3.906090 5.917700 4.377392 3.371020 14 C 3.700384 4.723501 6.970913 5.775842 2.592122 15 C 1.375733 1.371564 2.738616 2.263810 4.693519 16 C 3.618844 2.885342 1.456960 2.594347 6.888067 17 C 2.222083 2.423889 2.438779 1.392122 6.048394 18 C 3.653144 1.390687 1.281644 4.085107 5.195999 19 C 1.404704 3.545816 4.513536 1.300053 5.859329 20 H 5.630445 4.378876 6.361750 7.606491 1.952949 21 H 3.049541 4.845688 6.288594 3.911549 5.242584 22 H 5.160108 6.455594 8.748416 7.190065 3.839735 23 H 2.748411 1.017331 3.293901 4.321518 3.263607 24 H 5.468473 5.194126 7.460195 7.636886 1.104616 25 H 4.384954 3.775831 5.906471 6.357165 1.105105 26 H 2.068993 4.069761 6.058285 3.980898 4.186506 27 H 4.216813 4.752008 7.135880 6.469571 2.152945 28 H 2.701658 3.422051 5.324056 4.384997 3.183686 29 H 4.560148 5.301808 7.487758 6.541242 2.655376 30 H 4.536817 2.082308 2.066009 5.175956 5.157135 31 H 2.159427 4.534588 5.598448 2.138944 6.301265 11 12 13 14 15 11 C 0.000000 12 C 2.316524 0.000000 13 C 1.542842 2.394465 0.000000 14 C 2.353785 1.565950 1.536727 0.000000 15 C 2.540005 4.151081 3.422739 4.551997 0.000000 16 C 4.963961 6.568850 5.677536 6.935525 2.472978 17 C 3.628897 5.480803 4.412137 5.715509 1.378557 18 C 4.506065 5.290783 5.206665 6.062625 2.321926 19 C 2.541257 4.832974 3.342585 4.678496 2.195652 20 H 4.955407 3.223115 5.121161 4.523805 5.402478 21 H 2.832285 4.324734 1.934633 3.260995 3.955407 22 H 3.734512 2.783179 3.228021 1.954816 6.207943 23 H 2.951278 3.240804 3.748721 4.244873 2.069469 24 H 4.338709 2.127967 3.963804 2.844380 5.751943 25 H 3.590419 2.145356 3.169887 2.760556 4.402697 26 H 1.098899 2.766257 2.168622 2.666083 3.343880 27 H 2.915476 1.097627 3.220044 2.176089 4.898578 28 H 2.133601 2.690363 1.102354 2.146103 3.162916 29 H 3.326196 2.228533 2.193056 1.099083 5.264127 30 H 5.179077 5.529632 5.819618 6.469242 3.287224 31 H 2.810868 5.102279 3.464705 4.715875 3.224236 16 17 18 19 20 16 C 0.000000 17 C 1.470387 0.000000 18 C 2.392369 2.712459 0.000000 19 C 3.583493 2.139540 4.447060 0.000000 20 H 7.224007 6.713618 5.084810 7.031950 0.000000 21 H 5.659979 4.389822 5.942129 3.034033 6.933075 22 H 8.644082 7.333059 7.828474 5.957518 5.645272 23 H 3.880021 3.315271 2.126614 4.031895 3.456497 24 H 7.962557 7.096901 6.272801 6.768134 2.369238 25 H 6.426681 5.679798 4.778166 5.679406 2.350306 26 H 5.667186 4.261477 5.406978 2.741467 5.662122 27 H 7.334900 6.213173 6.054412 5.413016 3.548212 28 H 5.231257 4.152173 4.600110 3.608601 4.760632 29 H 7.538627 6.410084 6.557770 5.520919 4.578075 30 H 3.398888 3.810277 1.100240 5.464196 4.646252 31 H 4.620963 3.204910 5.512446 1.086987 7.654009 21 22 23 24 25 21 H 0.000000 22 H 4.527055 0.000000 23 H 5.054535 5.884173 0.000000 24 H 5.797622 3.650996 4.366492 0.000000 25 H 4.850555 4.355511 3.128080 1.775856 0.000000 26 H 3.163741 3.464708 3.848375 4.873474 4.451610 27 H 5.082310 2.538829 3.943160 2.440255 3.058069 28 H 2.254016 4.048437 3.355739 3.861971 2.640655 29 H 3.651323 2.289354 4.826052 2.592897 2.614723 30 H 6.756645 8.212774 2.397627 6.184045 4.760768 31 H 2.879044 5.702972 4.901618 7.107078 6.204448 26 27 28 29 30 26 H 0.000000 27 H 2.991922 0.000000 28 H 3.047655 3.713576 0.000000 29 H 3.740174 2.861583 2.417362 0.000000 30 H 6.100349 6.253063 5.153414 6.873010 0.000000 31 H 2.631048 5.562238 3.989184 5.587452 6.508445 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.292384 3.092841 -0.329191 2 8 0 -1.743031 -2.477617 1.095265 3 8 0 -3.784028 -1.465801 -0.313020 4 8 0 -1.337693 0.577065 -0.777065 5 8 0 4.931590 -0.297089 0.345184 6 7 0 0.445533 -0.911125 -0.576168 7 7 0 1.211593 1.375888 -0.009836 8 7 0 3.562436 1.575386 0.381993 9 7 0 2.442907 -1.958177 -0.423982 10 6 0 -2.802782 2.043787 0.465640 11 6 0 -0.995090 -0.787262 -0.581686 12 6 0 -2.704041 0.755710 -0.326717 13 6 0 -1.689977 -1.125196 0.753715 14 6 0 -3.081186 -0.533309 0.478512 15 6 0 1.381796 0.030837 -0.217336 16 6 0 3.815130 0.151225 0.206944 17 6 0 2.601217 -0.606384 -0.131408 18 6 0 2.388491 2.071282 0.245794 19 6 0 1.173746 -2.109279 -0.661752 20 1 0 -2.347726 3.920076 0.171576 21 1 0 -0.887949 -2.730945 1.475607 22 1 0 -4.704640 -1.177795 -0.399180 23 1 0 0.355451 1.824504 -0.327211 24 1 0 -3.864070 2.189125 0.735308 25 1 0 -2.243090 1.926021 1.411226 26 1 0 -1.389418 -1.443117 -1.370317 27 1 0 -3.351012 0.810455 -1.211711 28 1 0 -1.206105 -0.499977 1.521929 29 1 0 -3.612778 -0.301248 1.412075 30 1 0 2.231756 3.155439 0.348590 31 1 0 0.662838 -3.029990 -0.931574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6722326 0.2615468 0.2004952 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1522.2280724625 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.343232825 A.U. after 14 cycles Convg = 0.4390D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008919868 RMS 0.001588192 Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.71D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00124 0.00292 0.00716 0.01289 0.01331 Eigenvalues --- 0.01340 0.01378 0.01934 0.02271 0.02314 Eigenvalues --- 0.02352 0.02372 0.02393 0.02588 0.02842 Eigenvalues --- 0.02857 0.02990 0.03041 0.03690 0.03863 Eigenvalues --- 0.04286 0.05168 0.05236 0.05330 0.05463 Eigenvalues --- 0.05684 0.05804 0.05976 0.06207 0.07232 Eigenvalues --- 0.07809 0.08454 0.09463 0.11081 0.12917 Eigenvalues --- 0.13679 0.15254 0.15823 0.15941 0.15989 Eigenvalues --- 0.15999 0.16006 0.16143 0.16945 0.18923 Eigenvalues --- 0.20014 0.22011 0.23077 0.23646 0.24267 Eigenvalues --- 0.24397 0.24930 0.25095 0.25168 0.25672 Eigenvalues --- 0.27220 0.27526 0.28465 0.33871 0.34086 Eigenvalues --- 0.34306 0.34396 0.34591 0.34632 0.38741 Eigenvalues --- 0.38974 0.39920 0.40234 0.41241 0.41450 Eigenvalues --- 0.41818 0.44385 0.46097 0.49836 0.50505 Eigenvalues --- 0.50987 0.51212 0.51415 0.51953 0.54128 Eigenvalues --- 0.54816 0.56341 0.58825 0.60095 0.62618 Eigenvalues --- 0.68233 0.991301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.763 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18903 -0.18903 Cosine: 0.763 > 0.500 Length: 1.306 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.21299397 RMS(Int)= 0.01066816 Iteration 2 RMS(Cart)= 0.02760470 RMS(Int)= 0.00139571 Iteration 3 RMS(Cart)= 0.00034193 RMS(Int)= 0.00138689 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00138689 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66765 0.00218 0.00021 0.00763 0.00784 2.67548 R2 1.83035 0.00061 0.00004 0.00127 0.00131 1.83166 R3 2.63785 0.00244 -0.00056 0.00369 0.00313 2.64098 R4 1.83216 0.00066 -0.00009 0.00056 0.00047 1.83263 R5 2.66582 0.00219 0.00034 0.00774 0.00808 2.67390 R6 1.83011 0.00067 -0.00008 0.00058 0.00050 1.83060 R7 2.68377 -0.00380 0.00043 0.00016 0.00097 2.68474 R8 2.73954 -0.00203 0.00097 -0.00135 -0.00185 2.73769 R9 2.28850 0.00451 -0.00046 0.00304 0.00258 2.29108 R10 2.73245 0.00050 0.00060 0.00488 0.00549 2.73793 R11 2.59976 -0.00113 0.00017 -0.00057 -0.00035 2.59941 R12 2.65451 -0.00440 0.00039 -0.00596 -0.00544 2.64906 R13 2.59188 0.00063 0.00003 0.00050 0.00052 2.59240 R14 2.62802 -0.00497 0.00070 -0.00468 -0.00393 2.62409 R15 1.92248 -0.00213 0.00025 -0.00269 -0.00244 1.92003 R16 2.75325 -0.00892 0.00296 -0.00025 0.00273 2.75598 R17 2.42196 0.00281 -0.00028 0.00296 0.00274 2.42469 R18 2.63073 -0.00411 0.00047 -0.00526 -0.00490 2.62583 R19 2.45674 0.00305 0.00010 0.00663 0.00676 2.46350 R20 2.86387 0.00270 0.00034 0.00992 0.01027 2.87413 R21 2.08742 -0.00096 -0.00008 -0.00274 -0.00282 2.08460 R22 2.08835 -0.00110 -0.00007 -0.00320 -0.00327 2.08507 R23 2.91555 -0.00056 0.00008 0.00360 0.00532 2.92087 R24 2.07662 -0.00064 -0.00019 -0.00271 -0.00291 2.07371 R25 2.95922 -0.00275 -0.00038 -0.01601 -0.01767 2.94155 R26 2.07421 -0.00022 -0.00032 -0.00215 -0.00247 2.07175 R27 2.90399 0.00098 -0.00202 -0.00941 -0.01075 2.89324 R28 2.08315 -0.00047 0.00015 -0.00050 -0.00034 2.08280 R29 2.07697 -0.00021 -0.00030 -0.00248 -0.00279 2.07418 R30 2.60510 0.00164 0.00025 0.00758 0.00768 2.61278 R31 2.77863 -0.00475 -0.00071 -0.01261 -0.01336 2.76526 R32 2.07915 -0.00593 0.00027 -0.01007 -0.00979 2.06936 R33 2.05411 -0.00303 -0.00007 -0.00666 -0.00673 2.04738 A1 1.89962 -0.00154 -0.00002 -0.00695 -0.00697 1.89265 A2 1.89190 -0.00075 0.00075 0.00014 0.00088 1.89279 A3 1.90388 -0.00101 0.00105 0.00010 0.00115 1.90503 A4 1.87865 0.00174 0.00382 0.04493 0.03736 1.91601 A5 2.24004 -0.00089 0.00001 -0.00034 -0.00105 2.23899 A6 2.20103 -0.00042 -0.00187 -0.01349 -0.01591 2.18512 A7 1.82049 0.00142 0.00017 0.00492 0.00463 1.82512 A8 1.99672 0.00106 -0.00066 0.00311 0.00211 1.99883 A9 2.08253 0.00146 -0.00271 -0.00279 -0.00576 2.07676 A10 2.15200 -0.00214 0.00016 -0.00664 -0.00676 2.14523 A11 2.12270 0.00074 -0.00046 -0.00248 -0.00296 2.11974 A12 1.83622 0.00008 -0.00007 -0.00065 -0.00083 1.83538 A13 1.88986 0.00026 -0.00048 -0.00438 -0.00486 1.88500 A14 1.96823 -0.00114 0.00100 -0.00422 -0.00320 1.96503 A15 1.95827 -0.00149 -0.00087 -0.01528 -0.01615 1.94212 A16 1.87766 0.00102 0.00034 0.00994 0.01024 1.88789 A17 1.90053 0.00129 -0.00025 0.00693 0.00659 1.90713 A18 1.86683 0.00024 0.00028 0.00852 0.00868 1.87551 A19 1.89987 -0.00132 -0.00149 -0.02344 -0.02349 1.87638 A20 1.79347 0.00001 0.00015 0.02023 0.01665 1.81012 A21 1.96932 -0.00078 -0.00023 -0.01413 -0.01357 1.95575 A22 2.01160 0.00048 -0.00031 -0.00527 -0.00337 2.00824 A23 1.88507 0.00121 0.00097 0.01347 0.01365 1.89872 A24 1.90585 0.00027 0.00084 0.00775 0.00846 1.91431 A25 1.90558 -0.00034 -0.00126 -0.01709 -0.01676 1.88882 A26 1.86011 -0.00026 -0.00107 -0.00952 -0.01663 1.84348 A27 1.88727 -0.00036 -0.00000 0.00061 0.00264 1.88991 A28 1.99884 -0.00042 -0.00047 -0.00637 -0.00442 1.99442 A29 1.91852 0.00036 0.00069 0.00618 0.00539 1.92391 A30 1.88988 0.00099 0.00211 0.02619 0.02895 1.91883 A31 2.02764 -0.00064 0.00140 -0.00299 0.00025 2.02789 A32 1.96338 0.00207 0.00051 0.00369 0.00565 1.96903 A33 1.97760 -0.00115 0.00133 -0.00879 -0.00826 1.96934 A34 1.73998 -0.00049 -0.00187 0.00858 0.00274 1.74272 A35 1.85590 0.00077 -0.00125 0.00103 0.00006 1.85597 A36 1.87940 -0.00051 -0.00064 0.00062 0.00075 1.88015 A37 1.95583 -0.00087 -0.00057 -0.00376 -0.00347 1.95236 A38 1.87227 0.00172 -0.00242 -0.00537 -0.00694 1.86533 A39 1.95539 -0.00071 0.00075 -0.00656 -0.00682 1.94858 A40 1.76308 -0.00002 -0.00190 0.00398 -0.00302 1.76006 A41 1.96001 0.00046 0.00153 0.00278 0.00609 1.96609 A42 1.94666 -0.00045 0.00227 0.01000 0.01448 1.96114 A43 2.24781 0.00277 -0.00032 0.00947 0.00920 2.25701 A44 1.87733 -0.00104 -0.00020 -0.00546 -0.00566 1.87168 A45 2.15753 -0.00172 0.00053 -0.00351 -0.00316 2.15437 A46 2.10371 -0.00029 -0.00067 -0.00393 -0.00455 2.09916 A47 2.21010 -0.00224 0.00116 -0.00172 -0.00051 2.20959 A48 1.96937 0.00253 -0.00050 0.00562 0.00500 1.97437 A49 1.91257 0.00021 0.00013 0.00212 0.00216 1.91472 A50 2.26863 0.00081 -0.00055 -0.00090 -0.00127 2.26736 A51 2.10186 -0.00102 0.00040 -0.00130 -0.00100 2.10086 A52 2.21582 -0.00159 0.00054 -0.00198 -0.00147 2.21435 A53 1.97072 0.00182 -0.00056 0.00537 0.00477 1.97549 A54 2.09650 -0.00023 -0.00000 -0.00362 -0.00367 2.09283 A55 1.97775 -0.00064 -0.00009 -0.00201 -0.00230 1.97545 A56 2.08741 0.00186 -0.00016 0.00904 0.00850 2.09591 A57 2.21768 -0.00121 0.00020 -0.00809 -0.00826 2.20942 D1 -3.13686 -0.00017 -0.00172 -0.01594 -0.01770 3.12862 D2 1.07066 -0.00091 -0.00243 -0.02283 -0.02526 1.04540 D3 -1.03885 0.00069 -0.00289 -0.01970 -0.02255 -1.06140 D4 1.40604 -0.00041 0.00973 0.03016 0.04127 1.44731 D5 -2.88763 0.00002 0.00860 0.04197 0.04913 -2.83850 D6 -0.75073 0.00006 0.00916 0.03893 0.04815 -0.70257 D7 -1.35867 0.00051 -0.00971 -0.03020 -0.04236 -1.40103 D8 3.00473 0.00001 -0.00583 -0.03018 -0.03343 2.97129 D9 0.86281 -0.00015 -0.00750 -0.03488 -0.04250 0.82031 D10 -2.80244 0.00114 0.01534 0.17365 0.19031 -2.61212 D11 -0.66168 0.00106 0.01432 0.16722 0.18392 -0.47776 D12 1.38841 0.00101 0.01529 0.18169 0.19723 1.58564 D13 2.39512 -0.00196 -0.02749 -0.21577 -0.24358 2.15154 D14 0.22740 -0.00109 -0.02547 -0.19191 -0.21880 0.00860 D15 -1.80109 -0.00193 -0.02739 -0.21777 -0.24514 -2.04623 D16 0.48040 0.00018 -0.01585 -0.02853 -0.04572 0.43468 D17 -1.52288 0.00078 -0.01483 -0.03491 -0.04881 -1.57169 D18 2.62423 -0.00083 -0.01644 -0.05169 -0.06810 2.55613 D19 -2.91874 0.00100 -0.02758 -0.08024 -0.10890 -3.02764 D20 1.36116 0.00160 -0.02656 -0.08662 -0.11199 1.24917 D21 -0.77491 -0.00001 -0.02817 -0.10340 -0.13128 -0.90619 D22 -0.22633 0.00063 -0.00675 0.00148 -0.00552 -0.23185 D23 2.94916 0.00027 -0.00719 -0.01483 -0.02235 2.92681 D24 3.12926 0.00009 0.00317 0.04656 0.04991 -3.10401 D25 0.02156 -0.00026 0.00273 0.03025 0.03308 0.05465 D26 -2.96307 0.00038 0.00619 0.00498 0.01089 -2.95218 D27 0.20479 -0.00005 0.00924 0.04511 0.05432 0.25911 D28 -0.02913 0.00081 -0.00323 -0.03671 -0.04001 -0.06914 D29 3.13873 0.00038 -0.00018 0.00343 0.00342 -3.14104 D30 -3.05954 0.00004 0.00422 0.01860 0.02273 -3.03681 D31 0.04324 0.00048 0.00471 0.03731 0.04201 0.08525 D32 -0.24722 0.00077 -0.00692 -0.00198 -0.00889 -0.25611 D33 2.85557 0.00121 -0.00644 0.01673 0.01038 2.86595 D34 -0.07886 0.00007 -0.00389 -0.01551 -0.01942 -0.09828 D35 3.08148 0.00049 -0.00222 -0.00099 -0.00321 3.07827 D36 -2.87639 -0.00149 0.00823 0.00507 0.01328 -2.86311 D37 0.28395 -0.00107 0.00990 0.01958 0.02950 0.31345 D38 -3.13684 0.00011 0.00122 0.01549 0.01673 -3.12011 D39 0.00032 0.00040 0.00098 0.00825 0.00925 0.00957 D40 0.05772 -0.00046 0.00110 -0.00678 -0.00570 0.05201 D41 -3.10384 -0.00089 -0.00068 -0.02215 -0.02282 -3.12666 D42 -0.00880 0.00077 -0.00042 -0.00613 -0.00644 -0.01524 D43 -3.13300 0.00054 0.00071 -0.00046 0.00033 -3.13267 D44 0.02359 -0.00097 0.00228 0.02668 0.02887 0.05247 D45 3.13657 -0.00045 -0.00104 -0.01674 -0.01763 3.11894 D46 0.94243 -0.00008 -0.02196 -0.12487 -0.14456 0.79787 D47 3.02616 -0.00093 -0.02457 -0.15353 -0.18011 2.84606 D48 -1.12512 0.00034 -0.02161 -0.11901 -0.14088 -1.26600 D49 3.07452 -0.00070 -0.02083 -0.12664 -0.14524 2.92928 D50 -1.12493 -0.00155 -0.02344 -0.15530 -0.18078 -1.30571 D51 1.00697 -0.00028 -0.02049 -0.12077 -0.14156 0.86542 D52 -1.19128 0.00078 -0.02045 -0.10777 -0.12591 -1.31719 D53 0.89246 -0.00007 -0.02306 -0.13643 -0.16146 0.73100 D54 3.02436 0.00121 -0.02010 -0.10191 -0.12223 2.90213 D55 2.94148 0.00045 0.00287 -0.06979 -0.06754 2.87394 D56 0.82801 -0.00143 0.00281 -0.07862 -0.07643 0.75158 D57 -1.12304 -0.00092 0.00463 -0.08290 -0.07832 -1.20136 D58 -1.27800 -0.00091 0.00099 -0.08774 -0.08698 -1.36498 D59 2.89172 -0.00279 0.00093 -0.09656 -0.09587 2.79585 D60 0.94067 -0.00228 0.00274 -0.10084 -0.09776 0.84291 D61 0.84691 0.00122 0.00267 -0.06783 -0.06482 0.78209 D62 -1.26656 -0.00066 0.00261 -0.07665 -0.07371 -1.34027 D63 3.06558 -0.00015 0.00443 -0.08093 -0.07560 2.98998 D64 -1.69117 -0.00093 0.03048 0.14652 0.17727 -1.51390 D65 0.29694 0.00069 0.02642 0.14099 0.16639 0.46333 D66 2.37301 0.00037 0.02869 0.15623 0.18440 2.55741 D67 2.48299 -0.00006 0.03314 0.17877 0.21226 2.69525 D68 -1.81209 0.00156 0.02908 0.17324 0.20138 -1.61071 D69 0.26398 0.00124 0.03134 0.18848 0.21939 0.48337 D70 0.33557 -0.00099 0.03098 0.15527 0.18584 0.52141 D71 2.32368 0.00063 0.02693 0.14973 0.17496 2.49864 D72 -1.88344 0.00031 0.02919 0.16498 0.19297 -1.69047 D73 -0.76625 0.00017 -0.02087 -0.05220 -0.07319 -0.83944 D74 -2.81646 0.00049 -0.01838 -0.04775 -0.06538 -2.88184 D75 1.38106 0.00016 -0.02012 -0.05770 -0.07734 1.30372 D76 1.39301 0.00011 -0.02011 -0.04871 -0.06845 1.32456 D77 -0.65720 0.00043 -0.01762 -0.04427 -0.06064 -0.71784 D78 -2.74287 0.00010 -0.01936 -0.05422 -0.07259 -2.81546 D79 -2.95761 0.00059 -0.02245 -0.04392 -0.06703 -3.02464 D80 1.27537 0.00091 -0.01996 -0.03948 -0.05922 1.21615 D81 -0.81029 0.00058 -0.02170 -0.04942 -0.07118 -0.88147 D82 -0.00892 -0.00026 -0.00155 -0.01623 -0.01784 -0.02676 D83 3.11722 -0.00004 -0.00256 -0.02128 -0.02387 3.09335 D84 -3.11878 -0.00070 -0.00194 -0.03182 -0.03374 3.13066 D85 0.00735 -0.00048 -0.00295 -0.03687 -0.03977 -0.03242 D86 -0.05402 0.00064 -0.00157 -0.00156 -0.00310 -0.05712 D87 3.10658 0.00037 -0.00033 0.00461 0.00426 3.11085 D88 3.09233 0.00032 -0.00130 0.00621 0.00495 3.09729 D89 -0.03025 0.00006 -0.00007 0.01239 0.01232 -0.01794 Item Value Threshold Converged? Maximum Force 0.008920 0.002500 NO RMS Force 0.001588 0.001667 YES Maximum Displacement 1.227254 0.010000 NO RMS Displacement 0.228480 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.586133 0.000000 3 O 4.835487 2.707759 0.000000 4 O 2.633332 3.614182 3.095426 0.000000 5 O 7.248801 7.152677 8.787765 6.390408 0.000000 6 N 4.466036 3.214001 4.248771 2.314328 4.613440 7 N 3.206358 5.087556 5.658377 2.741566 4.090843 8 N 5.298071 6.840989 7.909297 5.094398 2.319385 9 N 6.382337 4.506693 6.257458 4.546105 3.079612 10 C 1.415805 4.559913 3.777383 2.406234 7.612083 11 C 3.923126 2.499779 2.831027 1.420702 6.014589 12 C 2.376708 3.660674 2.462815 1.448722 7.590826 13 C 4.193701 1.397547 2.367274 2.334206 6.685661 14 C 3.772768 2.440640 1.414969 2.395089 7.961288 15 C 4.184416 4.302574 5.320765 2.791533 3.607745 16 C 6.053440 6.308684 7.740214 5.222180 1.212387 17 C 5.494904 4.961439 6.416593 4.132766 2.393054 18 C 4.040245 6.329521 7.039854 4.103334 3.476879 19 C 5.844130 3.402349 5.023699 3.665693 4.285901 20 H 0.969274 6.268003 5.648923 3.546473 7.493532 21 H 5.987557 0.969785 3.659652 4.064535 6.547611 22 H 5.061611 3.572127 0.968714 3.711899 9.664598 23 H 2.333745 5.090700 5.164213 2.121558 5.082694 24 H 2.102658 5.130704 3.992661 3.344339 8.685392 25 H 2.087008 4.198137 4.074529 2.779529 7.121348 26 H 4.715278 2.685704 2.606664 2.096061 6.653741 27 H 2.739413 4.419936 2.545257 2.072983 8.428835 28 H 3.869088 2.088888 3.308407 2.603152 6.194360 29 H 4.067433 2.864065 2.086292 3.308274 8.570971 30 H 3.792707 7.064533 7.497926 4.510048 4.377076 31 H 6.520300 3.113193 4.812400 4.130013 5.213186 6 7 8 9 10 6 N 0.000000 7 N 2.483015 0.000000 8 N 4.099399 2.390139 0.000000 9 N 2.259092 3.579597 3.789687 0.000000 10 C 4.280977 3.715441 5.932694 6.307796 0.000000 11 C 1.448853 3.153604 5.228843 3.631545 3.431887 12 C 3.539312 3.814851 6.187897 5.754864 1.520926 13 C 2.526969 3.959807 5.962266 4.335360 3.232643 14 C 3.685929 4.676094 6.921152 5.736894 2.585072 15 C 1.375547 1.371841 2.739188 2.266723 4.337200 16 C 3.610368 2.881022 1.458404 2.584796 6.435619 17 C 2.220597 2.425661 2.438110 1.389529 5.651495 18 C 3.654290 1.388608 1.283092 4.084842 4.775521 19 C 1.401823 3.548479 4.512806 1.303630 5.586764 20 H 5.194639 3.622489 5.426634 6.955215 1.952480 21 H 3.123075 5.016343 6.483606 3.945194 5.058036 22 H 5.143164 6.349194 8.661366 7.202758 3.974747 23 H 2.752678 1.016038 3.288159 4.323518 2.993764 24 H 5.307758 4.802036 6.975386 7.358275 1.103123 25 H 4.109323 3.544201 5.570461 5.914339 1.103373 26 H 2.080272 4.057481 6.048372 4.013669 4.219883 27 H 4.301326 4.572386 6.960605 6.558264 2.160651 28 H 2.663172 3.505970 5.366249 4.249117 2.953212 29 H 4.559655 5.315648 7.488858 6.488077 2.691578 30 H 4.537361 2.079618 2.060758 5.171852 4.764892 31 H 2.159091 4.537604 5.593300 2.134734 6.101972 11 12 13 14 15 11 C 0.000000 12 C 2.347374 0.000000 13 C 1.545658 2.379881 0.000000 14 C 2.354324 1.556600 1.531039 0.000000 15 C 2.541825 4.034688 3.444712 4.510242 0.000000 16 C 4.959722 6.419580 5.687376 6.880260 2.469565 17 C 3.629044 5.369604 4.409588 5.670244 1.382621 18 C 4.514270 5.111654 5.264677 6.013049 2.321980 19 C 2.530944 4.805977 3.276618 4.644168 2.197159 20 H 4.765272 3.225599 4.897098 4.501096 4.739800 21 H 2.855094 4.316309 1.936858 3.255393 4.094337 22 H 3.702634 2.797291 3.219758 1.959552 6.147407 23 H 2.965052 3.097131 3.817952 4.209635 2.065269 24 H 4.326047 2.139249 3.924542 2.933705 5.433820 25 H 3.458019 2.153673 2.950913 2.696845 4.073124 26 H 1.097362 2.886249 2.176188 2.714946 3.340876 27 H 3.051776 1.096322 3.275015 2.188368 4.846202 28 H 2.135965 2.643465 1.102172 2.141574 3.163283 29 H 3.343041 2.223421 2.197200 1.097609 5.256535 30 H 5.189266 5.339930 5.889189 6.419813 3.284327 31 H 2.804232 5.130646 3.378972 4.703929 3.224293 16 17 18 19 20 16 C 0.000000 17 C 1.463315 0.000000 18 C 2.392919 2.714225 0.000000 19 C 3.576690 2.139547 4.448306 0.000000 20 H 6.336625 5.961969 4.186851 6.534417 0.000000 21 H 5.811916 4.508633 6.138926 3.002299 6.608844 22 H 8.588104 7.300838 7.716695 5.977959 5.829615 23 H 3.872621 3.315258 2.119860 4.035782 2.887823 24 H 7.516854 6.740519 5.804577 6.584348 2.355681 25 H 6.000826 5.262339 4.531251 5.292442 2.342376 26 H 5.664558 4.273372 5.390024 2.781593 5.620324 27 H 7.244780 6.197429 5.835221 5.559338 3.600976 28 H 5.198530 4.090300 4.685868 3.452880 4.407937 29 H 7.509980 6.379275 6.573269 5.464892 4.618364 30 H 3.393982 3.807472 1.095057 5.463080 3.739703 31 H 4.608047 3.199598 5.511576 1.083426 7.269638 21 22 23 24 25 21 H 0.000000 22 H 4.535609 0.000000 23 H 5.210949 5.753573 0.000000 24 H 5.720662 3.932200 4.056256 0.000000 25 H 4.539675 4.405679 3.093209 1.778948 0.000000 26 H 3.161199 3.481474 3.823474 4.998466 4.396902 27 H 5.172328 2.581250 3.730634 2.407152 3.057993 28 H 2.235604 4.049653 3.491747 3.714378 2.332504 29 H 3.621098 2.274690 4.869302 2.712775 2.617519 30 H 6.959547 8.075960 2.394353 5.694984 4.620550 31 H 2.744326 5.774558 4.908081 7.018153 5.848618 26 27 28 29 30 26 H 0.000000 27 H 3.274377 0.000000 28 H 3.049402 3.701718 0.000000 29 H 3.780839 2.806222 2.448406 0.000000 30 H 6.077519 5.968741 5.274778 6.903017 0.000000 31 H 2.694855 5.801359 3.809710 5.531600 6.506394 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.485564 3.058811 -0.040389 2 8 0 -2.057649 -2.392056 1.039264 3 8 0 -3.906005 -1.105757 -0.464389 4 8 0 -1.342185 0.573457 -0.898815 5 8 0 4.813333 -0.495636 0.444300 6 7 0 0.339615 -0.982436 -0.571916 7 7 0 1.201032 1.315379 -0.193276 8 7 0 3.551595 1.437817 0.222206 9 7 0 2.265907 -2.102153 -0.198922 10 6 0 -2.324376 2.142385 0.638628 11 6 0 -1.096484 -0.800008 -0.631198 12 6 0 -2.597100 0.973603 -0.295602 13 6 0 -1.844168 -1.053848 0.697558 14 6 0 -3.145458 -0.298537 0.414305 15 6 0 1.305443 -0.050253 -0.271353 16 6 0 3.725920 -0.010122 0.216940 17 6 0 2.487492 -0.737004 -0.064536 18 6 0 2.406316 1.975047 0.007630 19 6 0 0.993197 -2.217204 -0.456647 20 1 0 -1.317189 3.812436 0.545437 21 1 0 -1.255331 -2.731815 1.465097 22 1 0 -4.797543 -0.735453 -0.544634 23 1 0 0.381758 1.769881 -0.586405 24 1 0 -3.292508 2.586530 0.925569 25 1 0 -1.845794 1.768301 1.559742 26 1 0 -1.503506 -1.451724 -1.414653 27 1 0 -3.281255 1.279481 -1.095785 28 1 0 -1.294880 -0.496578 1.473776 29 1 0 -3.700658 -0.064430 1.331742 30 1 0 2.306883 3.065573 0.003515 31 1 0 0.452840 -3.137345 -0.644174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6846115 0.2757394 0.2095685 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1537.8407571400 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.344909657 A.U. after 15 cycles Convg = 0.5122D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010294540 RMS 0.001549311 Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.65D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00290 0.00324 0.00588 0.01251 0.01335 Eigenvalues --- 0.01376 0.01446 0.01976 0.02267 0.02293 Eigenvalues --- 0.02358 0.02376 0.02393 0.02569 0.02832 Eigenvalues --- 0.02875 0.02934 0.03089 0.03707 0.04011 Eigenvalues --- 0.04203 0.05068 0.05168 0.05446 0.05533 Eigenvalues --- 0.05751 0.05913 0.05965 0.06249 0.07279 Eigenvalues --- 0.07829 0.08495 0.09502 0.11022 0.12832 Eigenvalues --- 0.13666 0.15003 0.15699 0.15852 0.15988 Eigenvalues --- 0.16003 0.16007 0.16033 0.16811 0.18867 Eigenvalues --- 0.19921 0.22023 0.22591 0.23483 0.23969 Eigenvalues --- 0.24303 0.24835 0.25062 0.25163 0.25374 Eigenvalues --- 0.27292 0.27388 0.28397 0.33849 0.34082 Eigenvalues --- 0.34312 0.34384 0.34507 0.34626 0.37870 Eigenvalues --- 0.38999 0.39349 0.40290 0.40767 0.41438 Eigenvalues --- 0.41825 0.44386 0.45927 0.48945 0.49915 Eigenvalues --- 0.50941 0.51111 0.51322 0.51947 0.53163 Eigenvalues --- 0.54785 0.56213 0.58509 0.59968 0.62735 Eigenvalues --- 0.68305 0.989811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.588 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72243 0.27757 Cosine: 0.588 > 0.500 Length: 1.705 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.14691258 RMS(Int)= 0.00508962 Iteration 2 RMS(Cart)= 0.00907293 RMS(Int)= 0.00040377 Iteration 3 RMS(Cart)= 0.00004340 RMS(Int)= 0.00040304 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00040304 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.67548 0.00276 -0.00218 0.01560 0.01342 2.68890 R2 1.83166 0.00007 -0.00036 0.00240 0.00203 1.83370 R3 2.64098 0.00168 -0.00087 0.01231 0.01145 2.65243 R4 1.83263 0.00020 -0.00013 0.00201 0.00188 1.83451 R5 2.67390 0.00060 -0.00224 0.01274 0.01050 2.68440 R6 1.83060 0.00031 -0.00014 0.00221 0.00207 1.83268 R7 2.68474 -0.00296 -0.00027 0.00002 -0.00055 2.68419 R8 2.73769 -0.00147 0.00051 -0.00834 -0.00703 2.73066 R9 2.29108 0.00383 -0.00072 0.01145 0.01073 2.30181 R10 2.73793 0.00240 -0.00152 0.00661 0.00508 2.74302 R11 2.59941 0.00066 0.00010 -0.00359 -0.00342 2.59599 R12 2.64906 -0.00281 0.00151 -0.01695 -0.01547 2.63359 R13 2.59240 0.00060 -0.00015 -0.00264 -0.00262 2.58978 R14 2.62409 -0.00389 0.00109 -0.01815 -0.01695 2.60713 R15 1.92003 0.00085 0.00068 -0.00908 -0.00840 1.91163 R16 2.75598 -0.01029 -0.00076 -0.03138 -0.03230 2.72369 R17 2.42469 0.00212 -0.00076 0.00991 0.00910 2.43380 R18 2.62583 -0.00338 0.00136 -0.01653 -0.01520 2.61063 R19 2.46350 0.00002 -0.00188 0.01328 0.01130 2.47480 R20 2.87413 0.00453 -0.00285 0.02020 0.01735 2.89149 R21 2.08460 -0.00082 0.00078 -0.00504 -0.00426 2.08035 R22 2.08507 -0.00095 0.00091 -0.00709 -0.00618 2.07889 R23 2.92087 -0.00098 -0.00148 0.00473 0.00216 2.92303 R24 2.07371 -0.00037 0.00081 -0.00339 -0.00258 2.07113 R25 2.94155 -0.00292 0.00490 -0.02500 -0.01932 2.92223 R26 2.07175 -0.00022 0.00068 -0.00295 -0.00226 2.06948 R27 2.89324 0.00212 0.00298 -0.00395 -0.00113 2.89211 R28 2.08280 -0.00073 0.00010 -0.00279 -0.00270 2.08010 R29 2.07418 0.00066 0.00077 -0.00185 -0.00107 2.07311 R30 2.61278 0.00037 -0.00213 0.01354 0.01155 2.62432 R31 2.76526 -0.00090 0.00371 -0.02026 -0.01666 2.74861 R32 2.06936 -0.00269 0.00272 -0.02457 -0.02185 2.04751 R33 2.04738 -0.00055 0.00187 -0.01358 -0.01171 2.03567 A1 1.89265 -0.00078 0.00194 -0.01369 -0.01175 1.88090 A2 1.89279 -0.00119 -0.00024 -0.00916 -0.00940 1.88339 A3 1.90503 -0.00110 -0.00032 -0.01018 -0.01050 1.89453 A4 1.91601 0.00161 -0.01037 0.03433 0.02296 1.93897 A5 2.23899 0.00062 0.00029 0.00703 0.00737 2.24637 A6 2.18512 -0.00000 0.00442 -0.01294 -0.00868 2.17644 A7 1.82512 -0.00028 -0.00129 0.00870 0.00759 1.83271 A8 1.99883 0.00021 -0.00058 0.01516 0.01413 2.01295 A9 2.07676 0.00335 0.00160 0.01836 0.01900 2.09576 A10 2.14523 -0.00264 0.00188 -0.01026 -0.00967 2.13556 A11 2.11974 0.00036 0.00082 -0.00112 -0.00038 2.11936 A12 1.83538 0.00000 0.00023 -0.00010 0.00009 1.83547 A13 1.88500 0.00077 0.00135 -0.00073 0.00067 1.88567 A14 1.96503 -0.00233 0.00089 -0.02407 -0.02319 1.94184 A15 1.94212 -0.00046 0.00448 -0.01831 -0.01385 1.92827 A16 1.88789 0.00096 -0.00284 0.01829 0.01537 1.90326 A17 1.90713 0.00139 -0.00183 0.01356 0.01166 1.91879 A18 1.87551 -0.00019 -0.00241 0.01326 0.01051 1.88602 A19 1.87638 0.00183 0.00652 -0.00586 0.00129 1.87768 A20 1.81012 0.00026 -0.00462 0.02996 0.02338 1.83350 A21 1.95575 -0.00186 0.00377 -0.03433 -0.02997 1.92578 A22 2.00824 -0.00188 0.00093 -0.00933 -0.00757 2.00067 A23 1.89872 0.00020 -0.00379 0.00761 0.00341 1.90213 A24 1.91431 0.00134 -0.00235 0.00998 0.00797 1.92228 A25 1.88882 0.00103 0.00465 -0.00022 0.00429 1.89311 A26 1.84348 -0.00069 0.00462 -0.00804 -0.00310 1.84038 A27 1.88991 -0.00033 -0.00073 -0.00644 -0.00726 1.88264 A28 1.99442 0.00038 0.00123 0.00109 0.00249 1.99691 A29 1.92391 -0.00062 -0.00150 -0.01264 -0.01406 1.90985 A30 1.91883 0.00022 -0.00804 0.02550 0.01730 1.93613 A31 2.02789 -0.00065 -0.00007 -0.01872 -0.01781 2.01008 A32 1.96903 0.00154 -0.00157 0.00592 0.00511 1.97413 A33 1.96934 -0.00115 0.00229 -0.03033 -0.02841 1.94093 A34 1.74272 -0.00101 -0.00076 0.02512 0.02220 1.76492 A35 1.85597 0.00105 -0.00002 0.01654 0.01616 1.87213 A36 1.88015 0.00031 -0.00021 0.00979 0.00981 1.88996 A37 1.95236 -0.00137 0.00096 -0.00845 -0.00815 1.94421 A38 1.86533 0.00087 0.00193 0.00822 0.01014 1.87547 A39 1.94858 -0.00005 0.00189 -0.02084 -0.01902 1.92956 A40 1.76006 0.00056 0.00084 0.02378 0.02465 1.78471 A41 1.96609 0.00037 -0.00169 -0.00091 -0.00246 1.96363 A42 1.96114 -0.00031 -0.00402 0.00314 -0.00087 1.96027 A43 2.25701 0.00287 -0.00255 0.02377 0.02070 2.27771 A44 1.87168 -0.00077 0.00157 -0.00867 -0.00725 1.86443 A45 2.15437 -0.00208 0.00088 -0.01444 -0.01354 2.14083 A46 2.09916 0.00047 0.00126 -0.00137 -0.00004 2.09912 A47 2.20959 -0.00205 0.00014 -0.01565 -0.01544 2.19415 A48 1.97437 0.00159 -0.00139 0.01704 0.01551 1.98988 A49 1.91472 0.00045 -0.00060 0.00271 0.00221 1.91693 A50 2.26736 -0.00026 0.00035 0.00426 0.00449 2.27185 A51 2.10086 -0.00018 0.00028 -0.00685 -0.00656 2.09430 A52 2.21435 0.00011 0.00041 -0.01086 -0.01024 2.20411 A53 1.97549 0.00036 -0.00132 0.01776 0.01632 1.99181 A54 2.09283 -0.00048 0.00102 -0.00731 -0.00640 2.08643 A55 1.97545 0.00071 0.00064 -0.00281 -0.00211 1.97334 A56 2.09591 0.00050 -0.00236 0.02164 0.01936 2.11527 A57 2.20942 -0.00114 0.00229 -0.02019 -0.01780 2.19162 D1 3.12862 -0.00066 0.00491 -0.02260 -0.01767 3.11095 D2 1.04540 -0.00094 0.00701 -0.03022 -0.02312 1.02228 D3 -1.06140 0.00126 0.00626 -0.01737 -0.01123 -1.07263 D4 1.44731 0.00004 -0.01146 -0.02583 -0.03634 1.41098 D5 -2.83850 -0.00060 -0.01364 -0.00147 -0.01591 -2.85441 D6 -0.70257 0.00011 -0.01337 -0.00715 -0.02066 -0.72324 D7 -1.40103 0.00062 0.01176 0.02477 0.03631 -1.36472 D8 2.97129 0.00013 0.00928 -0.00359 0.00574 2.97703 D9 0.82031 -0.00003 0.01180 -0.00005 0.01190 0.83221 D10 -2.61212 0.00188 -0.05282 0.18534 0.13278 -2.47935 D11 -0.47776 0.00074 -0.05105 0.18750 0.13719 -0.34057 D12 1.58564 0.00156 -0.05474 0.20006 0.14515 1.73078 D13 2.15154 -0.00035 0.06761 -0.15375 -0.08641 2.06512 D14 0.00860 -0.00097 0.06073 -0.15033 -0.08993 -0.08133 D15 -2.04623 -0.00070 0.06804 -0.17261 -0.10484 -2.15107 D16 0.43468 0.00197 0.01269 0.12225 0.13418 0.56886 D17 -1.57169 0.00150 0.01355 0.09424 0.10861 -1.46308 D18 2.55613 0.00093 0.01890 0.08182 0.10090 2.65703 D19 -3.02764 0.00348 0.03023 0.13650 0.16581 -2.86184 D20 1.24917 0.00300 0.03108 0.10849 0.14024 1.38941 D21 -0.90619 0.00243 0.03644 0.09607 0.13252 -0.77367 D22 -0.23185 0.00135 0.00153 0.06040 0.06248 -0.16937 D23 2.92681 0.00042 0.00620 0.01666 0.02303 2.94984 D24 -3.10401 0.00008 -0.01385 0.05170 0.03816 -3.06585 D25 0.05465 -0.00085 -0.00918 0.00796 -0.00129 0.05336 D26 -2.95218 0.00030 -0.00302 -0.01348 -0.01623 -2.96841 D27 0.25911 -0.00064 -0.01508 0.00717 -0.00775 0.25136 D28 -0.06914 0.00164 0.01111 -0.00127 0.00991 -0.05923 D29 -3.14104 0.00071 -0.00095 0.01939 0.01839 -3.12264 D30 -3.03681 -0.00068 -0.00631 -0.01244 -0.01916 -3.05597 D31 0.08525 0.00041 -0.01166 0.03775 0.02582 0.11107 D32 -0.25611 0.00128 0.00247 0.04971 0.05263 -0.20348 D33 2.86595 0.00237 -0.00288 0.09990 0.09762 2.96357 D34 -0.09828 0.00031 0.00539 0.00056 0.00584 -0.09244 D35 3.07827 0.00070 0.00089 0.01443 0.01518 3.09345 D36 -2.86311 -0.00316 -0.00369 -0.07125 -0.07456 -2.93766 D37 0.31345 -0.00277 -0.00819 -0.05738 -0.06521 0.24823 D38 -3.12011 0.00016 -0.00464 0.01493 0.01023 -3.10989 D39 0.00957 0.00062 -0.00257 0.01617 0.01362 0.02319 D40 0.05201 -0.00086 0.00158 -0.02777 -0.02609 0.02592 D41 -3.12666 -0.00126 0.00633 -0.04204 -0.03549 3.12104 D42 -0.01524 0.00114 0.00179 0.01103 0.01288 -0.00236 D43 -3.13267 0.00068 -0.00009 0.00519 0.00518 -3.12749 D44 0.05247 -0.00168 -0.00801 -0.00603 -0.01413 0.03834 D45 3.11894 -0.00058 0.00489 -0.02623 -0.02124 3.09770 D46 0.79787 0.00129 0.04013 -0.00547 0.03456 0.83243 D47 2.84606 0.00136 0.04999 -0.01502 0.03512 2.88118 D48 -1.26600 0.00144 0.03910 0.00968 0.04875 -1.21724 D49 2.92928 -0.00050 0.04031 -0.02415 0.01598 2.94527 D50 -1.30571 -0.00044 0.05018 -0.03371 0.01654 -1.28917 D51 0.86542 -0.00036 0.03929 -0.00901 0.03017 0.89559 D52 -1.31719 0.00056 0.03495 0.00917 0.04408 -1.27311 D53 0.73100 0.00062 0.04482 -0.00038 0.04464 0.77563 D54 2.90213 0.00071 0.03393 0.02432 0.05827 2.96040 D55 2.87394 -0.00068 0.01875 -0.13901 -0.12034 2.75361 D56 0.75158 -0.00155 0.02121 -0.15396 -0.13250 0.61908 D57 -1.20136 -0.00182 0.02174 -0.17933 -0.15749 -1.35885 D58 -1.36498 0.00075 0.02414 -0.13145 -0.10744 -1.47241 D59 2.79585 -0.00011 0.02661 -0.14640 -0.11961 2.67624 D60 0.84291 -0.00038 0.02713 -0.17176 -0.14459 0.69832 D61 0.78209 0.00070 0.01799 -0.12031 -0.10219 0.67990 D62 -1.34027 -0.00016 0.02046 -0.13526 -0.11436 -1.45463 D63 2.98998 -0.00043 0.02098 -0.16063 -0.13935 2.85063 D64 -1.51390 -0.00047 -0.04920 0.03399 -0.01519 -1.52909 D65 0.46333 0.00029 -0.04618 0.05252 0.00611 0.46944 D66 2.55741 0.00043 -0.05118 0.06988 0.01872 2.57613 D67 2.69525 -0.00150 -0.05892 0.03902 -0.01984 2.67541 D68 -1.61071 -0.00074 -0.05590 0.05754 0.00146 -1.60925 D69 0.48337 -0.00060 -0.06090 0.07491 0.01408 0.49745 D70 0.52141 -0.00113 -0.05158 0.03466 -0.01686 0.50455 D71 2.49864 -0.00037 -0.04856 0.05318 0.00444 2.50308 D72 -1.69047 -0.00024 -0.05356 0.07055 0.01705 -1.67341 D73 -0.83944 0.00020 0.02032 0.06002 0.08047 -0.75897 D74 -2.88184 0.00115 0.01815 0.05592 0.07448 -2.80735 D75 1.30372 0.00053 0.02147 0.04157 0.06308 1.36681 D76 1.32456 -0.00044 0.01900 0.05631 0.07580 1.40036 D77 -0.71784 0.00051 0.01683 0.05222 0.06981 -0.64803 D78 -2.81546 -0.00011 0.02015 0.03786 0.05841 -2.75705 D79 -3.02464 0.00039 0.01861 0.08765 0.10623 -2.91841 D80 1.21615 0.00134 0.01644 0.08356 0.10024 1.31639 D81 -0.88147 0.00072 0.01976 0.06921 0.08884 -0.79264 D82 -0.02676 -0.00012 0.00495 -0.01169 -0.00680 -0.03356 D83 3.09335 0.00029 0.00662 -0.00634 0.00015 3.09351 D84 3.13066 -0.00104 0.00937 -0.05269 -0.04284 3.08782 D85 -0.03242 -0.00064 0.01104 -0.04734 -0.03589 -0.06830 D86 -0.05712 0.00117 0.00086 0.02724 0.02805 -0.02907 D87 3.11085 0.00066 -0.00118 0.02075 0.01956 3.13041 D88 3.09729 0.00065 -0.00137 0.02577 0.02429 3.12158 D89 -0.01794 0.00014 -0.00342 0.01927 0.01580 -0.00213 Item Value Threshold Converged? Maximum Force 0.010295 0.002500 NO RMS Force 0.001549 0.001667 YES Maximum Displacement 0.499718 0.010000 NO RMS Displacement 0.148460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.649474 0.000000 3 O 4.835611 2.692912 0.000000 4 O 2.666526 3.610328 3.087939 0.000000 5 O 7.111571 7.200075 8.840012 6.424682 0.000000 6 N 4.385674 3.252801 4.347736 2.317374 4.598363 7 N 3.060277 5.029716 5.639736 2.852816 4.074445 8 N 5.141555 6.819588 7.904099 5.169355 2.308903 9 N 6.284923 4.613379 6.386005 4.548300 3.057520 10 C 1.422907 4.601640 3.775830 2.414541 7.415665 11 C 3.925353 2.491861 2.920101 1.420413 6.009339 12 C 2.390488 3.666352 2.451906 1.445003 7.528939 13 C 4.249664 1.403604 2.380014 2.356123 6.664155 14 C 3.782429 2.449203 1.420525 2.381085 7.896514 15 C 4.059691 4.305281 5.358452 2.835951 3.603056 16 C 5.903011 6.332624 7.774907 5.260672 1.218067 17 C 5.377432 5.011137 6.489458 4.167349 2.380700 18 C 3.863508 6.271608 7.004500 4.197688 3.472955 19 C 5.768629 3.519574 5.170282 3.644004 4.271466 20 H 0.970351 6.340572 5.643780 3.580001 7.293002 21 H 6.069619 0.970780 3.648431 4.072230 6.601544 22 H 5.020915 3.570225 0.969810 3.684284 9.680769 23 H 2.078892 4.985604 5.110351 2.252399 5.073630 24 H 2.091056 5.168048 3.995154 3.356787 8.453375 25 H 2.080950 4.281840 4.107133 2.774928 6.818608 26 H 4.734009 2.644885 2.794968 2.073877 6.637316 27 H 2.716945 4.419175 2.541277 2.063585 8.405327 28 H 4.028046 2.073529 3.315112 2.721765 6.116579 29 H 4.073824 2.899176 2.077430 3.298309 8.436524 30 H 3.612688 6.970732 7.430437 4.625869 4.357316 31 H 6.474740 3.307737 5.030620 4.095655 5.181847 6 7 8 9 10 6 N 0.000000 7 N 2.492149 0.000000 8 N 4.094216 2.380181 0.000000 9 N 2.255503 3.571948 3.771507 0.000000 10 C 4.169538 3.435189 5.671295 6.193797 0.000000 11 C 1.451543 3.178158 5.237692 3.630189 3.412563 12 C 3.511995 3.727265 6.102884 5.733550 1.530109 13 C 2.524083 3.862550 5.890383 4.367271 3.256802 14 C 3.677673 4.529789 6.792164 5.753946 2.586221 15 C 1.373736 1.370453 2.737620 2.266903 4.140192 16 C 3.597561 2.858585 1.441313 2.572207 6.215847 17 C 2.218120 2.420922 2.428804 1.381487 5.482316 18 C 3.658025 1.379636 1.287909 4.078340 4.468627 19 C 1.393636 3.547425 4.502493 1.309608 5.509511 20 H 5.089027 3.390039 5.175665 6.824322 1.951642 21 H 3.139071 4.961756 6.470389 4.041614 5.107242 22 H 5.221514 6.285444 8.607052 7.313760 3.944565 23 H 2.781624 1.011593 3.278003 4.336509 2.586124 24 H 5.207007 4.496041 6.660526 7.245793 1.100871 25 H 3.930694 3.082467 5.153940 5.735406 1.100102 26 H 2.084040 4.125959 6.079609 3.982793 4.248318 27 H 4.319127 4.556236 6.928878 6.571816 2.157583 28 H 2.619909 3.363220 5.243606 4.217038 3.049680 29 H 4.517429 5.065975 7.255577 6.474644 2.690767 30 H 4.540834 2.073445 2.051542 5.155863 4.422678 31 H 2.158208 4.539832 5.574779 2.125271 6.087356 11 12 13 14 15 11 C 0.000000 12 C 2.362847 0.000000 13 C 1.546799 2.395485 0.000000 14 C 2.376587 1.546378 1.530441 0.000000 15 C 2.547163 3.967993 3.396397 4.430327 0.000000 16 C 4.955996 6.345271 5.647060 6.794253 2.462461 17 C 3.634125 5.322778 4.397143 5.626925 1.388732 18 C 4.530157 5.009549 5.163987 5.849323 2.323701 19 C 2.520409 4.796794 3.325376 4.688546 2.195632 20 H 4.757713 3.235253 4.950673 4.506374 4.566915 21 H 2.823301 4.328725 1.936640 3.260641 4.094078 22 H 3.779734 2.763177 3.226940 1.958290 6.151774 23 H 3.000836 2.957464 3.673793 4.004090 2.071490 24 H 4.322655 2.157008 3.940498 2.940215 5.227454 25 H 3.406562 2.167832 2.989853 2.728917 3.760556 26 H 1.095995 2.950271 2.182003 2.807372 3.362000 27 H 3.100248 1.095124 3.295238 2.191028 4.832416 28 H 2.148228 2.727446 1.100744 2.147339 3.068980 29 H 3.351258 2.212150 2.195620 1.097040 5.111632 30 H 5.209750 5.230508 5.763346 6.222592 3.280490 31 H 2.803586 5.161478 3.488948 4.825675 3.221536 16 17 18 19 20 16 C 0.000000 17 C 1.454500 0.000000 18 C 2.381606 2.714656 0.000000 19 C 3.567947 2.137789 4.446751 0.000000 20 H 6.118148 5.794777 3.895652 6.438961 0.000000 21 H 5.841885 4.555598 6.090171 3.097766 6.703383 22 H 8.583717 7.343508 7.627899 6.112566 5.781036 23 H 3.857553 3.323892 2.102532 4.055085 2.532310 24 H 7.262574 6.556274 5.443372 6.521842 2.324751 25 H 5.661118 4.992496 4.041026 5.171947 2.330774 26 H 5.662671 4.272048 5.447568 2.730487 5.631074 27 H 7.214703 6.193645 5.797456 5.581216 3.576189 28 H 5.101741 4.020813 4.536938 3.444937 4.560125 29 H 7.346593 6.277721 6.290865 5.495417 4.619201 30 H 3.367980 3.797096 1.083494 5.456074 3.402457 31 H 4.587627 3.187346 5.507501 1.077230 7.214290 21 22 23 24 25 21 H 0.000000 22 H 4.534247 0.000000 23 H 5.111009 5.649184 0.000000 24 H 5.761126 3.908189 3.644614 0.000000 25 H 4.624723 4.418132 2.484730 1.781316 0.000000 26 H 3.065940 3.674689 3.941000 5.065754 4.390833 27 H 5.178153 2.550504 3.696134 2.425873 3.063961 28 H 2.212795 4.046708 3.297892 3.773264 2.430965 29 H 3.650321 2.258034 4.538743 2.708793 2.666914 30 H 6.876189 7.947711 2.378591 5.274755 4.072383 31 H 2.902303 5.992961 4.936710 7.034451 5.817400 26 27 28 29 30 26 H 0.000000 27 H 3.390798 0.000000 28 H 3.049967 3.780855 0.000000 29 H 3.865930 2.800699 2.426547 0.000000 30 H 6.154783 5.931731 5.103621 6.563842 0.000000 31 H 2.626967 5.854415 3.857947 5.665791 6.499706 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.338135 3.043045 -0.294749 2 8 0 -2.119493 -2.386714 1.055715 3 8 0 -4.010268 -0.986998 -0.254834 4 8 0 -1.402246 0.478125 -1.020995 5 8 0 4.794071 -0.496735 0.368914 6 7 0 0.324780 -1.004653 -0.586282 7 7 0 1.148805 1.279875 -0.027064 8 7 0 3.497320 1.413343 0.336153 9 7 0 2.278278 -2.097154 -0.307751 10 6 0 -2.117923 2.184781 0.529857 11 6 0 -1.118580 -0.860828 -0.641111 12 6 0 -2.555745 0.985990 -0.314209 13 6 0 -1.837684 -1.054680 0.714580 14 6 0 -3.096036 -0.209214 0.504851 15 6 0 1.268858 -0.068506 -0.240601 16 6 0 3.688909 -0.009653 0.210622 17 6 0 2.472789 -0.745709 -0.097345 18 6 0 2.332777 1.948137 0.207522 19 6 0 1.000415 -2.223376 -0.565056 20 1 0 -1.086201 3.815186 0.236202 21 1 0 -1.310375 -2.778689 1.421909 22 1 0 -4.865510 -0.529995 -0.270365 23 1 0 0.298281 1.760899 -0.288875 24 1 0 -3.012102 2.701608 0.910976 25 1 0 -1.528960 1.840776 1.392996 26 1 0 -1.518630 -1.560436 -1.383885 27 1 0 -3.288914 1.313243 -1.058967 28 1 0 -1.219434 -0.568657 1.484765 29 1 0 -3.550988 0.102896 1.453062 30 1 0 2.220588 3.019175 0.326895 31 1 0 0.499852 -3.143321 -0.817171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6858587 0.2790714 0.2124188 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.7096767463 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.346821862 A.U. after 14 cycles Convg = 0.5001D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007886351 RMS 0.001680246 Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.87D-01 RLast= 6.84D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00290 0.00337 0.00581 0.01228 0.01336 Eigenvalues --- 0.01369 0.01490 0.01922 0.02272 0.02353 Eigenvalues --- 0.02359 0.02396 0.02430 0.02613 0.02827 Eigenvalues --- 0.02871 0.03051 0.03274 0.03605 0.03980 Eigenvalues --- 0.04203 0.05134 0.05391 0.05540 0.05609 Eigenvalues --- 0.05778 0.05982 0.06070 0.06235 0.07018 Eigenvalues --- 0.07816 0.08558 0.09776 0.11073 0.12848 Eigenvalues --- 0.13688 0.14912 0.15813 0.15984 0.15998 Eigenvalues --- 0.16002 0.16021 0.16644 0.17313 0.19640 Eigenvalues --- 0.20021 0.22066 0.22863 0.23537 0.24158 Eigenvalues --- 0.24218 0.24859 0.25066 0.25151 0.25406 Eigenvalues --- 0.27375 0.27442 0.28357 0.33857 0.34084 Eigenvalues --- 0.34319 0.34385 0.34521 0.34629 0.38235 Eigenvalues --- 0.39076 0.39381 0.40283 0.40787 0.41427 Eigenvalues --- 0.41796 0.44373 0.46143 0.49117 0.49919 Eigenvalues --- 0.50940 0.51110 0.51317 0.51928 0.52799 Eigenvalues --- 0.54743 0.56178 0.58131 0.59949 0.63292 Eigenvalues --- 0.68423 0.988951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.626 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.64373 0.35627 Cosine: 0.626 > 0.500 Length: 1.596 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.07121238 RMS(Int)= 0.00120208 Iteration 2 RMS(Cart)= 0.00193849 RMS(Int)= 0.00024584 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00024584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024584 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.68890 0.00121 -0.00478 0.00739 0.00260 2.69151 R2 1.83370 -0.00002 -0.00072 0.00084 0.00011 1.83381 R3 2.65243 -0.00088 -0.00408 0.00277 -0.00131 2.65112 R4 1.83451 -0.00061 -0.00067 0.00009 -0.00058 1.83393 R5 2.68440 -0.00155 -0.00374 -0.00019 -0.00393 2.68047 R6 1.83268 -0.00073 -0.00074 0.00013 -0.00061 1.83206 R7 2.68419 -0.00128 0.00019 -0.00389 -0.00356 2.68063 R8 2.73066 0.00109 0.00250 -0.00060 0.00177 2.73243 R9 2.30181 -0.00072 -0.00382 0.00321 -0.00062 2.30120 R10 2.74302 0.00074 -0.00181 0.00486 0.00305 2.74607 R11 2.59599 -0.00025 0.00122 -0.00046 0.00055 2.59654 R12 2.63359 0.00104 0.00551 -0.00504 0.00052 2.63411 R13 2.58978 0.00072 0.00093 0.00006 0.00084 2.59062 R14 2.60713 0.00093 0.00604 -0.00649 -0.00043 2.60670 R15 1.91163 0.00789 0.00299 0.00509 0.00808 1.91972 R16 2.72369 -0.00384 0.01151 -0.01946 -0.00780 2.71589 R17 2.43380 -0.00089 -0.00324 0.00189 -0.00120 2.43259 R18 2.61063 0.00097 0.00541 -0.00494 0.00058 2.61121 R19 2.47480 -0.00375 -0.00402 -0.00111 -0.00490 2.46990 R20 2.89149 -0.00004 -0.00618 0.01092 0.00473 2.89622 R21 2.08035 -0.00023 0.00152 -0.00226 -0.00074 2.07960 R22 2.07889 0.00075 0.00220 -0.00144 0.00076 2.07965 R23 2.92303 0.00001 -0.00077 -0.00246 -0.00298 2.92005 R24 2.07113 0.00021 0.00092 -0.00037 0.00055 2.07168 R25 2.92223 -0.00214 0.00688 -0.01129 -0.00462 2.91761 R26 2.06948 0.00012 0.00081 -0.00059 0.00022 2.06970 R27 2.89211 0.00022 0.00040 0.00490 0.00528 2.89739 R28 2.08010 0.00010 0.00096 -0.00153 -0.00057 2.07953 R29 2.07311 0.00136 0.00038 0.00268 0.00306 2.07616 R30 2.62432 -0.00265 -0.00411 0.00118 -0.00325 2.62107 R31 2.74861 0.00583 0.00594 0.00209 0.00801 2.75662 R32 2.04751 0.00475 0.00779 -0.00277 0.00501 2.05252 R33 2.03567 0.00374 0.00417 0.00090 0.00507 2.04074 A1 1.88090 0.00079 0.00419 -0.00119 0.00300 1.88389 A2 1.88339 -0.00042 0.00335 -0.00721 -0.00386 1.87952 A3 1.89453 -0.00041 0.00374 -0.00753 -0.00379 1.89074 A4 1.93897 -0.00129 -0.00818 -0.00203 -0.00898 1.92999 A5 2.24637 0.00121 -0.00263 0.01025 0.00766 2.25402 A6 2.17644 0.00016 0.00309 0.00134 0.00446 2.18090 A7 1.83271 -0.00108 -0.00270 0.00152 -0.00224 1.83047 A8 2.01295 -0.00196 -0.00503 0.00314 -0.00218 2.01078 A9 2.09576 0.00432 -0.00677 0.03088 0.02453 2.12028 A10 2.13556 -0.00235 0.00345 -0.01701 -0.01330 2.12226 A11 2.11936 0.00004 0.00014 -0.00124 -0.00103 2.11833 A12 1.83547 -0.00026 -0.00003 -0.00090 -0.00128 1.83419 A13 1.88567 0.00060 -0.00024 0.00500 0.00472 1.89039 A14 1.94184 0.00025 0.00826 -0.01497 -0.00670 1.93514 A15 1.92827 -0.00017 0.00493 -0.00292 0.00197 1.93025 A16 1.90326 -0.00080 -0.00548 0.00375 -0.00168 1.90158 A17 1.91879 0.00037 -0.00416 0.01077 0.00662 1.92541 A18 1.88602 -0.00026 -0.00375 -0.00128 -0.00489 1.88113 A19 1.87768 0.00046 -0.00046 0.02186 0.02108 1.89876 A20 1.83350 -0.00084 -0.00833 0.00476 -0.00264 1.83086 A21 1.92578 0.00263 0.01068 0.00350 0.01398 1.93976 A22 2.00067 0.00072 0.00270 -0.00382 -0.00170 1.99897 A23 1.90213 -0.00181 -0.00121 -0.01576 -0.01696 1.88517 A24 1.92228 -0.00090 -0.00284 -0.00848 -0.01155 1.91073 A25 1.89311 0.00356 -0.00153 0.03126 0.02976 1.92287 A26 1.84038 0.00197 0.00110 0.00537 0.00682 1.84720 A27 1.88264 -0.00241 0.00259 -0.01885 -0.01641 1.86623 A28 1.99691 -0.00573 -0.00089 -0.01392 -0.01516 1.98176 A29 1.90985 0.00194 0.00501 -0.00456 0.00047 1.91032 A30 1.93613 0.00082 -0.00616 0.00135 -0.00487 1.93126 A31 2.01008 -0.00116 0.00635 -0.01340 -0.00750 2.00258 A32 1.97413 -0.00141 -0.00182 -0.00171 -0.00391 1.97023 A33 1.94093 0.00062 0.01012 -0.00802 0.00229 1.94322 A34 1.76492 0.00109 -0.00791 0.00458 -0.00240 1.76252 A35 1.87213 0.00063 -0.00576 0.01443 0.00875 1.88088 A36 1.88996 0.00040 -0.00350 0.00695 0.00332 1.89328 A37 1.94421 0.00109 0.00290 -0.00129 0.00179 1.94600 A38 1.87547 0.00024 -0.00361 0.00988 0.00626 1.88173 A39 1.92956 0.00046 0.00678 0.00760 0.01445 1.94401 A40 1.78471 -0.00251 -0.00878 -0.00892 -0.01749 1.76722 A41 1.96363 0.00017 0.00088 -0.00072 -0.00013 1.96350 A42 1.96027 0.00039 0.00031 -0.00742 -0.00735 1.95291 A43 2.27771 -0.00077 -0.00738 0.00613 -0.00043 2.27728 A44 1.86443 0.00045 0.00258 -0.00104 0.00102 1.86545 A45 2.14083 0.00033 0.00482 -0.00530 -0.00054 2.14029 A46 2.09912 0.00126 0.00001 0.00363 0.00365 2.10277 A47 2.19415 -0.00005 0.00550 -0.00715 -0.00164 2.19251 A48 1.98988 -0.00121 -0.00553 0.00366 -0.00200 1.98788 A49 1.91693 0.00018 -0.00079 0.00203 0.00085 1.91778 A50 2.27185 -0.00074 -0.00160 -0.00277 -0.00387 2.26798 A51 2.09430 0.00056 0.00234 0.00064 0.00283 2.09712 A52 2.20411 0.00239 0.00365 0.00256 0.00602 2.21014 A53 1.99181 -0.00185 -0.00581 0.00067 -0.00519 1.98661 A54 2.08643 -0.00049 0.00228 -0.00237 -0.00014 2.08630 A55 1.97334 0.00092 0.00075 0.00334 0.00336 1.97670 A56 2.11527 -0.00145 -0.00690 0.00256 -0.00460 2.11067 A57 2.19162 0.00073 0.00634 -0.00225 0.00383 2.19545 D1 3.11095 -0.00104 0.00630 -0.03883 -0.03254 3.07841 D2 1.02228 -0.00059 0.00824 -0.03767 -0.02946 0.99282 D3 -1.07263 -0.00032 0.00400 -0.02429 -0.02025 -1.09288 D4 1.41098 0.00024 0.01295 -0.01171 0.00080 1.41178 D5 -2.85441 -0.00017 0.00567 -0.01632 -0.01027 -2.86469 D6 -0.72324 -0.00022 0.00736 -0.01447 -0.00706 -0.73030 D7 -1.36472 -0.00100 -0.01294 0.01935 0.00659 -1.35813 D8 2.97703 0.00130 -0.00205 0.02514 0.02298 3.00001 D9 0.83221 0.00039 -0.00424 0.02318 0.01888 0.85109 D10 -2.47935 -0.00123 -0.04731 0.03592 -0.01148 -2.49082 D11 -0.34057 -0.00061 -0.04888 0.04545 -0.00380 -0.34437 D12 1.73078 -0.00081 -0.05171 0.03991 -0.01188 1.71890 D13 2.06512 -0.00434 0.03079 -0.04567 -0.01456 2.05056 D14 -0.08133 -0.00062 0.03204 -0.04931 -0.01721 -0.09854 D15 -2.15107 -0.00141 0.03735 -0.04442 -0.00704 -2.15812 D16 0.56886 -0.00315 -0.04781 -0.00110 -0.04851 0.52035 D17 -1.46308 -0.00283 -0.03870 -0.01943 -0.05847 -1.52155 D18 2.65703 -0.00075 -0.03595 0.00686 -0.02927 2.62775 D19 -2.86184 -0.00180 -0.05907 0.06633 0.00774 -2.85409 D20 1.38941 -0.00148 -0.04996 0.04800 -0.00222 1.38719 D21 -0.77367 0.00060 -0.04721 0.07429 0.02698 -0.74669 D22 -0.16937 -0.00217 -0.02226 -0.00339 -0.02572 -0.19509 D23 2.94984 -0.00164 -0.00821 -0.01425 -0.02241 2.92743 D24 -3.06585 -0.00341 -0.01360 -0.06023 -0.07387 -3.13972 D25 0.05336 -0.00288 0.00046 -0.07109 -0.07056 -0.01720 D26 -2.96841 0.00192 0.00578 0.02030 0.02613 -2.94228 D27 0.25136 -0.00065 0.00276 -0.02777 -0.02493 0.22644 D28 -0.05923 0.00330 -0.00353 0.07580 0.07230 0.01307 D29 -3.12264 0.00072 -0.00655 0.02774 0.02125 -3.10140 D30 -3.05597 -0.00131 0.00683 -0.05304 -0.04608 -3.10205 D31 0.11107 -0.00191 -0.00920 -0.04078 -0.04986 0.06121 D32 -0.20348 -0.00172 -0.01875 0.00530 -0.01325 -0.21672 D33 2.96357 -0.00232 -0.03478 0.01756 -0.01703 2.94654 D34 -0.09244 0.00088 -0.00208 0.03044 0.02844 -0.06400 D35 3.09345 -0.00012 -0.00541 0.00759 0.00215 3.09561 D36 -2.93766 0.00008 0.02656 -0.03820 -0.01134 -2.94901 D37 0.24823 -0.00092 0.02323 -0.06105 -0.03763 0.21060 D38 -3.10989 -0.00104 -0.00364 -0.01890 -0.02260 -3.13249 D39 0.02319 -0.00024 -0.00485 -0.00266 -0.00758 0.01561 D40 0.02592 0.00017 0.00930 -0.00957 -0.00026 0.02566 D41 3.12104 0.00120 0.01265 0.01448 0.02727 -3.13487 D42 -0.00236 0.00033 -0.00459 -0.00131 -0.00597 -0.00833 D43 -3.12749 0.00077 -0.00184 0.00641 0.00442 -3.12308 D44 0.03834 -0.00225 0.00503 -0.04638 -0.04139 -0.00305 D45 3.09770 0.00035 0.00757 0.00444 0.01216 3.10986 D46 0.83243 -0.00061 -0.01231 -0.01020 -0.02257 0.80986 D47 2.88118 0.00080 -0.01251 0.00942 -0.00302 2.87815 D48 -1.21724 -0.00085 -0.01737 -0.00290 -0.02025 -1.23750 D49 2.94527 -0.00042 -0.00569 -0.02312 -0.02885 2.91642 D50 -1.28917 0.00099 -0.00589 -0.00350 -0.00930 -1.29847 D51 0.89559 -0.00065 -0.01075 -0.01582 -0.02653 0.86906 D52 -1.27311 -0.00099 -0.01571 -0.01611 -0.03192 -1.30503 D53 0.77563 0.00042 -0.01590 0.00352 -0.01237 0.76326 D54 2.96040 -0.00123 -0.02076 -0.00881 -0.02960 2.93080 D55 2.75361 0.00050 0.04287 -0.02879 0.01418 2.76779 D56 0.61908 0.00210 0.04721 -0.02272 0.02446 0.64354 D57 -1.35885 0.00098 0.05611 -0.03735 0.01875 -1.34009 D58 -1.47241 0.00090 0.03828 -0.00089 0.03744 -1.43498 D59 2.67624 0.00250 0.04261 0.00519 0.04771 2.72396 D60 0.69832 0.00139 0.05151 -0.00944 0.04201 0.74033 D61 0.67990 -0.00168 0.03641 -0.03131 0.00506 0.68495 D62 -1.45463 -0.00007 0.04074 -0.02523 0.01534 -1.43930 D63 2.85063 -0.00119 0.04965 -0.03986 0.00963 2.86026 D64 -1.52909 0.00185 0.00541 0.02386 0.02926 -1.49983 D65 0.46944 0.00125 -0.00218 0.02999 0.02798 0.49742 D66 2.57613 0.00027 -0.00667 0.01534 0.00871 2.58484 D67 2.67541 -0.00062 0.00707 -0.01049 -0.00342 2.67199 D68 -1.60925 -0.00122 -0.00052 -0.00437 -0.00470 -1.61394 D69 0.49745 -0.00220 -0.00502 -0.01901 -0.02397 0.47348 D70 0.50455 0.00053 0.00601 0.00531 0.01129 0.51585 D71 2.50308 -0.00007 -0.00158 0.01143 0.01001 2.51309 D72 -1.67341 -0.00105 -0.00608 -0.00321 -0.00926 -1.68267 D73 -0.75897 -0.00014 -0.02867 0.00894 -0.01977 -0.77874 D74 -2.80735 -0.00029 -0.02654 0.01052 -0.01614 -2.82349 D75 1.36681 0.00084 -0.02248 0.02050 -0.00207 1.36473 D76 1.40036 -0.00158 -0.02700 -0.00515 -0.03231 1.36805 D77 -0.64803 -0.00172 -0.02487 -0.00357 -0.02868 -0.67671 D78 -2.75705 -0.00060 -0.02081 0.00640 -0.01461 -2.77166 D79 -2.91841 -0.00026 -0.03785 0.01531 -0.02248 -2.94089 D80 1.31639 -0.00041 -0.03571 0.01689 -0.01885 1.29754 D81 -0.79264 0.00072 -0.03165 0.02686 -0.00478 -0.79742 D82 -0.03356 0.00164 0.00242 0.04747 0.05000 0.01644 D83 3.09351 0.00124 -0.00005 0.04062 0.04073 3.13423 D84 3.08782 0.00211 0.01526 0.03785 0.05300 3.14081 D85 -0.06830 0.00170 0.01278 0.03099 0.04372 -0.02458 D86 -0.02907 -0.00028 -0.00999 0.00138 -0.00859 -0.03766 D87 3.13041 0.00021 -0.00697 0.00977 0.00273 3.13313 D88 3.12158 -0.00113 -0.00865 -0.01596 -0.02454 3.09703 D89 -0.00213 -0.00065 -0.00563 -0.00758 -0.01322 -0.01536 Item Value Threshold Converged? Maximum Force 0.007886 0.002500 NO RMS Force 0.001680 0.001667 NO Maximum Displacement 0.295205 0.010000 NO RMS Displacement 0.071217 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.623667 0.000000 3 O 4.839462 2.706201 0.000000 4 O 2.698778 3.604186 3.075684 0.000000 5 O 7.203122 7.142733 8.828099 6.457832 0.000000 6 N 4.435863 3.224743 4.328059 2.334923 4.600898 7 N 3.155529 5.079796 5.694038 2.868345 4.077355 8 N 5.249312 6.811286 7.933224 5.203161 2.307348 9 N 6.349293 4.558030 6.351371 4.569862 3.056216 10 C 1.424285 4.572743 3.766155 2.442960 7.507277 11 C 3.940263 2.484006 2.900821 1.418527 6.011380 12 C 2.397735 3.653269 2.449653 1.445938 7.563787 13 C 4.224372 1.402912 2.386114 2.351002 6.652188 14 C 3.777707 2.447854 1.418443 2.385982 7.918862 15 C 4.135836 4.306716 5.370788 2.858368 3.605451 16 C 5.995892 6.295772 7.776998 5.294773 1.217741 17 C 5.453110 4.973074 6.477785 4.191829 2.383283 18 C 3.978181 6.296228 7.055281 4.224781 3.470127 19 C 5.819805 3.485894 5.135770 3.658997 4.268374 20 H 0.970410 6.319923 5.641664 3.624489 7.448110 21 H 6.031257 0.970472 3.659199 4.059148 6.519691 22 H 5.018123 3.586860 0.969486 3.663825 9.676402 23 H 2.206307 5.089742 5.212195 2.288279 5.080420 24 H 2.087265 5.146918 3.982173 3.374180 8.558297 25 H 2.083844 4.245879 4.093002 2.827676 6.946666 26 H 4.768498 2.625112 2.752632 2.082247 6.630117 27 H 2.734865 4.413448 2.538042 2.052427 8.436514 28 H 3.973886 2.074284 3.322498 2.713652 6.125402 29 H 4.054199 2.891911 2.086967 3.305672 8.467970 30 H 3.733393 7.020525 7.503232 4.647410 4.357588 31 H 6.514130 3.259505 4.970556 4.103199 5.182714 6 7 8 9 10 6 N 0.000000 7 N 2.492573 0.000000 8 N 4.097644 2.383024 0.000000 9 N 2.256101 3.572362 3.768811 0.000000 10 C 4.218132 3.597284 5.806421 6.249476 0.000000 11 C 1.453156 3.189456 5.245696 3.631225 3.422426 12 C 3.524729 3.800905 6.164495 5.745992 1.532614 13 C 2.522706 3.933978 5.914188 4.354965 3.232134 14 C 3.688876 4.633993 6.858959 5.755161 2.573565 15 C 1.374028 1.370898 2.740186 2.266422 4.239803 16 C 3.602910 2.861168 1.437187 2.574032 6.317311 17 C 2.217810 2.419444 2.427340 1.381793 5.563003 18 C 3.658055 1.379408 1.287273 4.072770 4.632525 19 C 1.393911 3.547690 4.499810 1.307012 5.553342 20 H 5.170952 3.557615 5.361283 6.932683 1.954917 21 H 3.101247 4.995971 6.438100 3.972391 5.073198 22 H 5.201743 6.344690 8.645825 7.281376 3.928960 23 H 2.806685 1.015870 3.278940 4.351962 2.814786 24 H 5.252790 4.670033 6.817978 7.301846 1.100480 25 H 4.013419 3.334039 5.344025 5.825291 1.100503 26 H 2.073335 4.116380 6.076532 3.967616 4.259758 27 H 4.322022 4.597082 6.978980 6.576452 2.160211 28 H 2.640543 3.473682 5.290180 4.234410 3.009326 29 H 4.533762 5.206846 7.346942 6.480212 2.665510 30 H 4.541333 2.071924 2.053120 5.152515 4.614860 31 H 2.157948 4.540819 5.575051 2.127296 6.107638 11 12 13 14 15 11 C 0.000000 12 C 2.354777 0.000000 13 C 1.545222 2.378764 0.000000 14 C 2.375172 1.543935 1.533234 0.000000 15 C 2.553549 4.009709 3.426160 4.482925 0.000000 16 C 4.962143 6.387519 5.649380 6.831263 2.466691 17 C 3.635049 5.350538 4.396190 5.651176 1.387011 18 C 4.539240 5.085078 5.213143 5.943072 2.322280 19 C 2.525025 4.803717 3.326640 4.690633 2.194198 20 H 4.789113 3.242121 4.935070 4.500611 4.693800 21 H 2.812455 4.309126 1.933221 3.259656 4.080724 22 H 3.756350 2.755482 3.231773 1.953689 6.166765 23 H 3.043505 3.079246 3.796751 4.163637 2.089494 24 H 4.328120 2.157669 3.924632 2.928873 5.332213 25 H 3.438960 2.175158 2.968532 2.714045 3.916837 26 H 1.096284 2.946001 2.172368 2.789005 3.351233 27 H 3.086555 1.095238 3.282582 2.185433 4.855710 28 H 2.153234 2.701125 1.100440 2.152028 3.130083 29 H 3.351048 2.211121 2.194108 1.098658 5.181978 30 H 5.220719 5.319417 5.831301 6.340748 3.279879 31 H 2.804228 5.151620 3.476942 4.802440 3.221519 16 17 18 19 20 16 C 0.000000 17 C 1.458740 0.000000 18 C 2.376716 2.708489 0.000000 19 C 3.568456 2.134962 4.441813 0.000000 20 H 6.274731 5.923723 4.097955 6.525103 0.000000 21 H 5.781650 4.499080 6.093112 3.060925 6.674900 22 H 8.592848 7.336075 7.688393 6.077896 5.767449 23 H 3.865077 3.334582 2.098368 4.074875 2.723204 24 H 7.377351 6.643410 5.631350 6.562512 2.312343 25 H 5.805958 5.116801 4.277791 5.249520 2.343516 26 H 5.658917 4.260011 5.441927 2.712185 5.675470 27 H 7.249833 6.211746 5.852343 5.577037 3.583075 28 H 5.125913 4.046691 4.614491 3.478507 4.521311 29 H 7.396709 6.312898 6.419986 5.502709 4.593792 30 H 3.365612 3.793407 1.086147 5.452799 3.632935 31 H 4.591930 3.188382 5.504613 1.079912 7.281825 21 22 23 24 25 21 H 0.000000 22 H 4.549563 0.000000 23 H 5.197159 5.753557 0.000000 24 H 5.738688 3.887966 3.870943 0.000000 25 H 4.587238 4.397159 2.810908 1.778157 0.000000 26 H 3.048093 3.629034 3.958104 5.064759 4.416256 27 H 5.165407 2.537315 3.766198 2.417878 3.067913 28 H 2.212680 4.053330 3.456258 3.751554 2.394852 29 H 3.645317 2.272325 4.740589 2.691146 2.624977 30 H 6.904442 8.032798 2.361952 5.503600 4.345849 31 H 2.862216 5.930973 4.957116 7.045973 5.864060 26 27 28 29 30 26 H 0.000000 27 H 3.382835 0.000000 28 H 3.048679 3.757848 0.000000 29 H 3.847230 2.799739 2.427711 0.000000 30 H 6.149472 5.995114 5.201236 6.729757 0.000000 31 H 2.603015 5.834918 3.877818 5.642958 6.497852 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.434152 3.059125 -0.179737 2 8 0 -2.064843 -2.390982 1.054849 3 8 0 -3.982610 -1.052988 -0.307306 4 8 0 -1.417182 0.491268 -1.009934 5 8 0 4.796257 -0.501667 0.442942 6 7 0 0.336507 -0.988491 -0.577789 7 7 0 1.194240 1.313198 -0.154185 8 7 0 3.529465 1.422106 0.308059 9 7 0 2.283995 -2.086716 -0.275817 10 6 0 -2.223772 2.154967 0.586805 11 6 0 -1.108064 -0.841226 -0.634269 12 6 0 -2.587378 0.960491 -0.301972 13 6 0 -1.827608 -1.050147 0.717145 14 6 0 -3.118670 -0.255914 0.486584 15 6 0 1.293299 -0.048293 -0.280253 16 6 0 3.703543 -0.002991 0.242464 17 6 0 2.483396 -0.732969 -0.083564 18 6 0 2.380190 1.966700 0.108922 19 6 0 1.015357 -2.205878 -0.566744 20 1 0 -1.255603 3.839286 0.369048 21 1 0 -1.243560 -2.751476 1.425461 22 1 0 -4.846889 -0.615878 -0.350425 23 1 0 0.366454 1.815616 -0.461331 24 1 0 -3.150014 2.638736 0.931912 25 1 0 -1.670601 1.815567 1.475577 26 1 0 -1.493491 -1.558486 -1.368314 27 1 0 -3.312727 1.276722 -1.059213 28 1 0 -1.238211 -0.539857 1.493795 29 1 0 -3.596672 0.032612 1.432796 30 1 0 2.283775 3.047374 0.159535 31 1 0 0.506565 -3.127382 -0.807931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6834543 0.2760028 0.2105236 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1537.5553663231 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.348231165 A.U. after 13 cycles Convg = 0.3819D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005837182 RMS 0.001226681 Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.51D-01 RLast= 2.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00285 0.00343 0.00591 0.01203 0.01333 Eigenvalues --- 0.01363 0.01489 0.01852 0.02252 0.02348 Eigenvalues --- 0.02357 0.02394 0.02466 0.02505 0.02819 Eigenvalues --- 0.02875 0.03019 0.03275 0.03661 0.04194 Eigenvalues --- 0.04685 0.05137 0.05386 0.05467 0.05608 Eigenvalues --- 0.05767 0.05860 0.05979 0.06562 0.07399 Eigenvalues --- 0.07748 0.08423 0.09847 0.11236 0.12851 Eigenvalues --- 0.13704 0.15090 0.15596 0.15985 0.15999 Eigenvalues --- 0.16005 0.16037 0.16361 0.17485 0.18837 Eigenvalues --- 0.20258 0.22042 0.22945 0.23566 0.24237 Eigenvalues --- 0.24747 0.24910 0.25061 0.25254 0.27137 Eigenvalues --- 0.27351 0.28189 0.28735 0.33850 0.34083 Eigenvalues --- 0.34301 0.34382 0.34508 0.34619 0.37972 Eigenvalues --- 0.39265 0.39413 0.40464 0.41223 0.41492 Eigenvalues --- 0.41846 0.44377 0.45733 0.48974 0.50263 Eigenvalues --- 0.50948 0.51115 0.51325 0.52002 0.52580 Eigenvalues --- 0.54482 0.56012 0.57819 0.59969 0.62114 Eigenvalues --- 0.67932 0.988661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.629 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.82659 0.17341 Cosine: 0.974 > 0.970 Length: 1.026 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.10594098 RMS(Int)= 0.00208926 Iteration 2 RMS(Cart)= 0.00432853 RMS(Int)= 0.00026342 Iteration 3 RMS(Cart)= 0.00001020 RMS(Int)= 0.00026335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026335 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69151 0.00062 -0.00045 0.00424 0.00379 2.69530 R2 1.83381 -0.00062 -0.00002 -0.00058 -0.00060 1.83321 R3 2.65112 0.00060 0.00023 -0.00042 -0.00019 2.65093 R4 1.83393 -0.00013 0.00010 -0.00055 -0.00045 1.83347 R5 2.68047 -0.00138 0.00068 -0.00496 -0.00428 2.67619 R6 1.83206 -0.00030 0.00011 -0.00078 -0.00067 1.83139 R7 2.68063 -0.00281 0.00062 -0.00623 -0.00536 2.67526 R8 2.73243 -0.00251 -0.00031 -0.00453 -0.00507 2.72736 R9 2.30120 -0.00018 0.00011 -0.00159 -0.00149 2.29971 R10 2.74607 -0.00270 -0.00053 -0.00139 -0.00191 2.74415 R11 2.59654 -0.00206 -0.00010 -0.00297 -0.00303 2.59351 R12 2.63411 0.00028 -0.00009 0.00060 0.00050 2.63461 R13 2.59062 0.00017 -0.00015 -0.00031 -0.00043 2.59020 R14 2.60670 0.00078 0.00007 0.00019 0.00028 2.60698 R15 1.91972 0.00308 -0.00140 0.00870 0.00729 1.92701 R16 2.71589 -0.00159 0.00135 -0.00552 -0.00420 2.71169 R17 2.43259 0.00058 0.00021 -0.00058 -0.00039 2.43220 R18 2.61121 0.00177 -0.00010 0.00261 0.00250 2.61371 R19 2.46990 -0.00051 0.00085 -0.00319 -0.00239 2.46751 R20 2.89622 -0.00270 -0.00082 -0.00113 -0.00195 2.89427 R21 2.07960 0.00000 0.00013 -0.00118 -0.00105 2.07855 R22 2.07965 0.00054 -0.00013 0.00123 0.00110 2.08075 R23 2.92005 -0.00103 0.00052 -0.00114 -0.00026 2.91979 R24 2.07168 0.00031 -0.00009 0.00084 0.00075 2.07242 R25 2.91761 0.00149 0.00080 -0.00288 -0.00248 2.91513 R26 2.06970 0.00011 -0.00004 -0.00042 -0.00045 2.06925 R27 2.89739 0.00008 -0.00092 0.00173 0.00085 2.89824 R28 2.07953 0.00005 0.00010 -0.00040 -0.00030 2.07923 R29 2.07616 0.00027 -0.00053 0.00236 0.00183 2.07800 R30 2.62107 -0.00238 0.00056 -0.00637 -0.00575 2.61532 R31 2.75662 0.00361 -0.00139 0.00892 0.00752 2.76414 R32 2.05252 0.00297 -0.00087 0.00636 0.00549 2.05801 R33 2.04074 0.00188 -0.00088 0.00547 0.00459 2.04533 A1 1.88389 0.00018 -0.00052 0.00234 0.00182 1.88572 A2 1.87952 0.00071 0.00067 0.00085 0.00152 1.88105 A3 1.89074 0.00026 0.00066 -0.00064 0.00001 1.89075 A4 1.92999 -0.00091 0.00156 -0.00514 -0.00555 1.92445 A5 2.25402 -0.00584 -0.00133 -0.01296 -0.01433 2.23970 A6 2.18090 0.00529 -0.00077 0.01776 0.01701 2.19790 A7 1.83047 0.00052 0.00039 -0.00144 -0.00088 1.82960 A8 2.01078 -0.00163 0.00038 -0.00648 -0.00620 2.00458 A9 2.12028 0.00120 -0.00425 0.02226 0.01779 2.13808 A10 2.12226 0.00065 0.00231 -0.00510 -0.00308 2.11918 A11 2.11833 0.00059 0.00018 0.00047 0.00065 2.11898 A12 1.83419 0.00026 0.00022 0.00049 0.00078 1.83497 A13 1.89039 -0.00172 -0.00082 -0.00233 -0.00315 1.88724 A14 1.93514 0.00176 0.00116 0.00470 0.00584 1.94098 A15 1.93025 0.00045 -0.00034 0.00129 0.00096 1.93120 A16 1.90158 -0.00095 0.00029 -0.00686 -0.00656 1.89502 A17 1.92541 0.00040 -0.00115 0.00554 0.00440 1.92981 A18 1.88113 0.00007 0.00085 -0.00235 -0.00150 1.87964 A19 1.89876 -0.00369 -0.00366 -0.01298 -0.01640 1.88236 A20 1.83086 0.00178 0.00046 0.00574 0.00556 1.83642 A21 1.93976 0.00078 -0.00242 0.01665 0.01428 1.95404 A22 1.99897 -0.00002 0.00029 -0.00831 -0.00787 1.99110 A23 1.88517 0.00140 0.00294 -0.00022 0.00271 1.88788 A24 1.91073 -0.00027 0.00200 0.00011 0.00219 1.91291 A25 1.92287 -0.00187 -0.00516 0.00585 0.00116 1.92404 A26 1.84720 0.00104 -0.00118 -0.00177 -0.00420 1.84300 A27 1.86623 -0.00006 0.00285 -0.00930 -0.00613 1.86010 A28 1.98176 0.00028 0.00263 -0.00834 -0.00517 1.97659 A29 1.91032 0.00077 -0.00008 0.00670 0.00634 1.91666 A30 1.93126 -0.00022 0.00084 0.00643 0.00745 1.93871 A31 2.00258 0.00057 0.00130 -0.00292 -0.00126 2.00132 A32 1.97023 0.00076 0.00068 0.00026 0.00115 1.97138 A33 1.94322 0.00017 -0.00040 0.00592 0.00542 1.94864 A34 1.76252 -0.00082 0.00042 -0.00526 -0.00540 1.75713 A35 1.88088 -0.00017 -0.00152 0.00514 0.00354 1.88443 A36 1.89328 -0.00068 -0.00058 -0.00410 -0.00459 1.88869 A37 1.94600 0.00074 -0.00031 0.00534 0.00503 1.95103 A38 1.88173 0.00039 -0.00109 -0.00295 -0.00367 1.87806 A39 1.94401 -0.00007 -0.00251 0.01512 0.01232 1.95632 A40 1.76722 -0.00135 0.00303 -0.02307 -0.02121 1.74601 A41 1.96350 0.00048 0.00002 0.00479 0.00520 1.96870 A42 1.95291 -0.00029 0.00128 -0.00304 -0.00137 1.95154 A43 2.27728 -0.00288 0.00007 -0.00774 -0.00783 2.26946 A44 1.86545 0.00111 -0.00018 0.00338 0.00328 1.86873 A45 2.14029 0.00177 0.00009 0.00457 0.00468 2.14497 A46 2.10277 0.00106 -0.00063 0.00447 0.00378 2.10656 A47 2.19251 -0.00014 0.00028 -0.00037 -0.00014 2.19237 A48 1.98788 -0.00091 0.00035 -0.00400 -0.00369 1.98419 A49 1.91778 -0.00081 -0.00015 -0.00197 -0.00207 1.91571 A50 2.26798 0.00121 0.00067 0.00118 0.00174 2.26971 A51 2.09712 -0.00038 -0.00049 0.00106 0.00056 2.09769 A52 2.21014 0.00058 -0.00104 0.00595 0.00494 2.21508 A53 1.98661 -0.00072 0.00090 -0.00675 -0.00588 1.98073 A54 2.08630 0.00014 0.00002 0.00107 0.00107 2.08737 A55 1.97670 -0.00106 -0.00058 -0.00053 -0.00100 1.97571 A56 2.11067 -0.00024 0.00080 -0.00597 -0.00512 2.10555 A57 2.19545 0.00129 -0.00066 0.00675 0.00613 2.20158 D1 3.07841 -0.00045 0.00564 -0.03951 -0.03387 3.04454 D2 0.99282 0.00074 0.00511 -0.03245 -0.02733 0.96549 D3 -1.09288 -0.00079 0.00351 -0.03339 -0.02988 -1.12277 D4 1.41178 0.00011 -0.00014 0.01346 0.01347 1.42525 D5 -2.86469 -0.00003 0.00178 0.00484 0.00645 -2.85824 D6 -0.73030 -0.00023 0.00122 0.00408 0.00532 -0.72497 D7 -1.35813 -0.00052 -0.00114 -0.00384 -0.00558 -1.36371 D8 3.00001 0.00050 -0.00398 0.02238 0.01895 3.01897 D9 0.85109 0.00064 -0.00327 0.01851 0.01528 0.86637 D10 -2.49082 0.00068 0.00199 0.08357 0.08550 -2.40533 D11 -0.34437 -0.00030 0.00066 0.07004 0.07066 -0.27371 D12 1.71890 0.00081 0.00206 0.08199 0.08404 1.80294 D13 2.05056 -0.00041 0.00253 -0.11152 -0.10901 1.94155 D14 -0.09854 -0.00031 0.00298 -0.10370 -0.10082 -0.19935 D15 -2.15812 -0.00054 0.00122 -0.10573 -0.10438 -2.26249 D16 0.52035 0.00060 0.00841 -0.00559 0.00267 0.52303 D17 -1.52155 0.00091 0.01014 0.00119 0.01146 -1.51009 D18 2.62775 0.00022 0.00508 0.00681 0.01192 2.63967 D19 -2.85409 0.00059 -0.00134 0.01622 0.01472 -2.83937 D20 1.38719 0.00089 0.00038 0.02301 0.02351 1.41070 D21 -0.74669 0.00021 -0.00468 0.02862 0.02397 -0.72273 D22 -0.19509 0.00133 0.00446 0.00355 0.00796 -0.18713 D23 2.92743 0.00191 0.00389 0.01595 0.01971 2.94714 D24 -3.13972 0.00063 0.01281 -0.01736 -0.00451 3.13896 D25 -0.01720 0.00121 0.01224 -0.00496 0.00725 -0.00996 D26 -2.94228 -0.00026 -0.00453 -0.00593 -0.01058 -2.95286 D27 0.22644 0.00021 0.00432 -0.01527 -0.01106 0.21538 D28 0.01307 -0.00120 -0.01254 0.00949 -0.00302 0.01005 D29 -3.10140 -0.00072 -0.00368 0.00015 -0.00350 -3.10490 D30 -3.10205 0.00039 0.00799 -0.01768 -0.00975 -3.11180 D31 0.06121 -0.00027 0.00865 -0.03173 -0.02309 0.03813 D32 -0.21672 0.00139 0.00230 0.02617 0.02859 -0.18814 D33 2.94654 0.00074 0.00295 0.01213 0.01525 2.96179 D34 -0.06400 0.00023 -0.00493 0.02061 0.01564 -0.04836 D35 3.09561 0.00017 -0.00037 0.00325 0.00283 3.09844 D36 -2.94901 -0.00087 0.00197 -0.02770 -0.02561 -2.97462 D37 0.21060 -0.00092 0.00653 -0.04506 -0.03842 0.17218 D38 -3.13249 0.00038 0.00392 0.00200 0.00597 -3.12652 D39 0.01561 -0.00033 0.00132 -0.01324 -0.01193 0.00368 D40 0.02566 0.00013 0.00005 0.00213 0.00219 0.02785 D41 -3.13487 0.00018 -0.00473 0.02032 0.01565 -3.11923 D42 -0.00833 0.00022 0.00103 0.00625 0.00728 -0.00105 D43 -3.12308 -0.00028 -0.00077 -0.00578 -0.00657 -3.12964 D44 -0.00305 0.00062 0.00718 -0.00975 -0.00258 -0.00562 D45 3.10986 0.00008 -0.00211 -0.00011 -0.00228 3.10758 D46 0.80986 -0.00071 0.00391 -0.06383 -0.05947 0.75039 D47 2.87815 -0.00050 0.00052 -0.06747 -0.06736 2.81079 D48 -1.23750 0.00000 0.00351 -0.05995 -0.05647 -1.29397 D49 2.91642 -0.00016 0.00500 -0.06357 -0.05811 2.85830 D50 -1.29847 0.00005 0.00161 -0.06721 -0.06601 -1.36448 D51 0.86906 0.00055 0.00460 -0.05969 -0.05512 0.81395 D52 -1.30503 -0.00041 0.00553 -0.06731 -0.06133 -1.36636 D53 0.76326 -0.00021 0.00215 -0.07095 -0.06922 0.69404 D54 2.93080 0.00029 0.00513 -0.06343 -0.05833 2.87247 D55 2.76779 0.00139 -0.00246 -0.01146 -0.01398 2.75380 D56 0.64354 0.00072 -0.00424 -0.00679 -0.01119 0.63235 D57 -1.34009 0.00189 -0.00325 -0.00176 -0.00499 -1.34509 D58 -1.43498 -0.00197 -0.00649 -0.02828 -0.03480 -1.46978 D59 2.72396 -0.00265 -0.00827 -0.02361 -0.03200 2.69195 D60 0.74033 -0.00148 -0.00728 -0.01858 -0.02581 0.71452 D61 0.68495 -0.00037 -0.00088 -0.03425 -0.03510 0.64986 D62 -1.43930 -0.00105 -0.00266 -0.02958 -0.03230 -1.47160 D63 2.86026 0.00012 -0.00167 -0.02455 -0.02610 2.83415 D64 -1.49983 0.00029 -0.00507 0.10403 0.09917 -1.40066 D65 0.49742 0.00034 -0.00485 0.09071 0.08591 0.58333 D66 2.58484 -0.00058 -0.00151 0.07576 0.07425 2.65909 D67 2.67199 0.00175 0.00059 0.10290 0.10359 2.77558 D68 -1.61394 0.00179 0.00081 0.08958 0.09032 -1.52362 D69 0.47348 0.00088 0.00416 0.07463 0.07867 0.55214 D70 0.51585 0.00069 -0.00196 0.09528 0.09328 0.60913 D71 2.51309 0.00074 -0.00174 0.08196 0.08002 2.59311 D72 -1.68267 -0.00018 0.00161 0.06701 0.06836 -1.61431 D73 -0.77874 0.00030 0.00343 -0.04594 -0.04252 -0.82127 D74 -2.82349 -0.00006 0.00280 -0.04009 -0.03712 -2.86062 D75 1.36473 0.00029 0.00036 -0.03095 -0.03048 1.33426 D76 1.36805 0.00085 0.00560 -0.05262 -0.04684 1.32121 D77 -0.67671 0.00049 0.00497 -0.04678 -0.04143 -0.71814 D78 -2.77166 0.00085 0.00253 -0.03763 -0.03479 -2.80645 D79 -2.94089 0.00005 0.00390 -0.05071 -0.04689 -2.98779 D80 1.29754 -0.00031 0.00327 -0.04486 -0.04149 1.25604 D81 -0.79742 0.00005 0.00083 -0.03572 -0.03485 -0.83227 D82 0.01644 -0.00094 -0.00867 -0.00058 -0.00925 0.00720 D83 3.13423 -0.00047 -0.00706 0.01009 0.00304 3.13728 D84 3.14081 -0.00047 -0.00919 0.01045 0.00130 -3.14107 D85 -0.02458 -0.00000 -0.00758 0.02112 0.01359 -0.01099 D86 -0.03766 0.00003 0.00149 -0.00117 0.00036 -0.03730 D87 3.13313 -0.00051 -0.00047 -0.01422 -0.01468 3.11845 D88 3.09703 0.00079 0.00426 0.01500 0.01931 3.11634 D89 -0.01536 0.00025 0.00229 0.00196 0.00426 -0.01109 Item Value Threshold Converged? Maximum Force 0.005837 0.002500 NO RMS Force 0.001227 0.001667 YES Maximum Displacement 0.625713 0.010000 NO RMS Displacement 0.107132 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.507766 0.000000 3 O 4.844915 2.722144 0.000000 4 O 2.666478 3.602269 3.012606 0.000000 5 O 6.778489 7.177791 8.788561 6.416271 0.000000 6 N 4.213841 3.233735 4.290779 2.318037 4.602713 7 N 2.754775 5.055313 5.582117 2.809296 4.081661 8 N 4.800987 6.807546 7.842436 5.148513 2.307171 9 N 6.037099 4.605057 6.347219 4.545196 3.062280 10 C 1.426289 4.489800 3.782764 2.440921 7.236697 11 C 3.832698 2.482810 2.858243 1.415688 6.008883 12 C 2.395749 3.642415 2.450886 1.443257 7.446936 13 C 4.107091 1.402811 2.381503 2.353698 6.642687 14 C 3.762867 2.449083 1.416180 2.379035 7.880640 15 C 3.804880 4.307835 5.304979 2.820202 3.605223 16 C 5.577751 6.322711 7.725601 5.251977 1.216954 17 C 5.088467 5.001556 6.437865 4.153942 2.386135 18 C 3.530338 6.272329 6.940596 4.165085 3.469384 19 C 5.581400 3.530052 5.142122 3.647972 4.272801 20 H 0.970094 6.199341 5.655924 3.605154 6.960782 21 H 5.873948 0.970233 3.672334 4.064788 6.577982 22 H 5.070472 3.602738 0.969129 3.596883 9.623458 23 H 1.826893 5.048257 5.074942 2.232608 5.090989 24 H 2.092673 5.105898 4.048462 3.361894 8.271112 25 H 2.086707 4.108943 4.072918 2.859196 6.714569 26 H 4.723857 2.614886 2.727444 2.089971 6.636857 27 H 2.764418 4.443348 2.575084 2.045413 8.322700 28 H 3.790674 2.077820 3.319635 2.722470 6.096829 29 H 4.069391 2.879172 2.094270 3.318263 8.435135 30 H 3.285730 6.984920 7.365767 4.583306 4.360241 31 H 6.325877 3.312878 5.005135 4.101517 5.192965 6 7 8 9 10 6 N 0.000000 7 N 2.486400 0.000000 8 N 4.094275 2.385920 0.000000 9 N 2.254547 3.571359 3.769510 0.000000 10 C 4.077758 3.340875 5.515476 6.057280 0.000000 11 C 1.452143 3.162427 5.227945 3.635471 3.358568 12 C 3.477059 3.646880 6.010452 5.686925 1.531580 13 C 2.515363 3.885797 5.875712 4.363451 3.144927 14 C 3.673267 4.546217 6.780446 5.752920 2.567240 15 C 1.372427 1.370673 2.737675 2.263366 4.025784 16 C 3.605502 2.866239 1.434964 2.579892 6.052287 17 C 2.216769 2.419661 2.425914 1.383114 5.333003 18 C 3.650797 1.379555 1.287064 4.069413 4.344908 19 C 1.394177 3.544486 4.499021 1.305749 5.410988 20 H 4.947122 3.159759 4.849745 6.590801 1.957683 21 H 3.120725 4.998069 6.461585 4.033906 4.961617 22 H 5.160525 6.217732 8.536957 7.270977 3.983079 23 H 2.813522 1.019731 3.284378 4.362429 2.572310 24 H 5.132384 4.395056 6.488496 7.128959 1.099922 25 H 3.877302 3.173902 5.130708 5.629478 1.101084 26 H 2.074734 4.099095 6.070225 3.975834 4.247147 27 H 4.307711 4.423977 6.803386 6.552938 2.163760 28 H 2.625371 3.424495 5.238936 4.223559 2.863389 29 H 4.524927 5.134295 7.275957 6.481432 2.683401 30 H 4.534141 2.070450 2.056002 5.151527 4.325896 31 H 2.157132 4.536954 5.577411 2.131542 6.003514 11 12 13 14 15 11 C 0.000000 12 C 2.345716 0.000000 13 C 1.545086 2.357263 0.000000 14 C 2.370118 1.542622 1.533682 0.000000 15 C 2.542448 3.907003 3.401649 4.435558 0.000000 16 C 4.957773 6.267296 5.636196 6.787192 2.467956 17 C 3.630948 5.254079 4.388166 5.620569 1.383970 18 C 4.513067 4.917981 5.161234 5.847204 2.317636 19 C 2.535443 4.776103 3.342254 4.703176 2.192406 20 H 4.687640 3.239869 4.819979 4.491626 4.355394 21 H 2.818237 4.290098 1.933980 3.260409 4.101577 22 H 3.714251 2.759808 3.228987 1.951442 6.091854 23 H 3.019407 2.909359 3.737719 4.054922 2.102546 24 H 4.285870 2.151492 3.871061 2.948764 5.122379 25 H 3.369801 2.177877 2.849674 2.685715 3.741879 26 H 1.096679 2.984930 2.174149 2.803168 3.347974 27 H 3.112474 1.094998 3.288575 2.189473 4.764167 28 H 2.155660 2.650316 1.100281 2.148881 3.096323 29 H 3.352854 2.214373 2.194265 1.099628 5.145361 30 H 5.189948 5.134784 5.770793 6.226687 3.276786 31 H 2.817557 5.155757 3.503353 4.836269 3.220704 16 17 18 19 20 16 C 0.000000 17 C 1.462719 0.000000 18 C 2.374999 2.704075 0.000000 19 C 3.573275 2.135676 4.436949 0.000000 20 H 5.803648 5.528059 3.600264 6.269647 0.000000 21 H 5.833175 4.548792 6.097224 3.111650 6.506957 22 H 8.527666 7.286264 7.554561 6.080233 5.833076 23 H 3.876198 3.344694 2.099940 4.084294 2.394824 24 H 7.096688 6.417306 5.300211 6.448669 2.310902 25 H 5.587392 4.912866 4.091348 5.090176 2.358502 26 H 5.663127 4.262083 5.427391 2.723831 5.630324 27 H 7.128637 6.130337 5.653617 5.595514 3.597116 28 H 5.097112 4.023880 4.555305 3.476021 4.336930 29 H 7.360299 6.290288 6.334135 5.516235 4.617446 30 H 3.366687 3.791655 1.089050 5.449118 3.112672 31 H 4.601051 3.192693 5.501112 1.082340 7.076594 21 22 23 24 25 21 H 0.000000 22 H 4.563960 0.000000 23 H 5.183448 5.597072 0.000000 24 H 5.665943 3.998161 3.597538 0.000000 25 H 4.421036 4.416085 2.702531 1.777204 0.000000 26 H 3.037296 3.605157 3.947143 5.080699 4.372688 27 H 5.186195 2.558696 3.564100 2.397962 3.068220 28 H 2.217143 4.053452 3.400007 3.634765 2.217310 29 H 3.634032 2.286169 4.645823 2.732997 2.623055 30 H 6.899903 7.870898 2.354177 5.141776 4.190848 31 H 2.911150 5.963553 4.964468 6.980283 5.724352 26 27 28 29 30 26 H 0.000000 27 H 3.482416 0.000000 28 H 3.049170 3.718353 0.000000 29 H 3.857394 2.782675 2.434090 0.000000 30 H 6.130181 5.755636 5.138468 6.625270 0.000000 31 H 2.615370 5.899727 3.884487 5.673088 6.494690 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.033564 2.948141 -0.120633 2 8 0 -2.200590 -2.295968 1.092978 3 8 0 -4.010387 -0.867262 -0.353915 4 8 0 -1.410969 0.481562 -1.060663 5 8 0 4.735686 -0.563746 0.454097 6 7 0 0.271950 -1.033607 -0.565345 7 7 0 1.146019 1.265345 -0.200639 8 7 0 3.481058 1.364569 0.279323 9 7 0 2.205792 -2.144963 -0.236516 10 6 0 -1.965734 2.162656 0.619889 11 6 0 -1.166351 -0.847178 -0.637832 12 6 0 -2.493574 1.057090 -0.299267 13 6 0 -1.888567 -0.979677 0.721631 14 6 0 -3.132389 -0.119111 0.467641 15 6 0 1.238315 -0.099435 -0.287825 16 6 0 3.650467 -0.059591 0.232503 17 6 0 2.421215 -0.787561 -0.081413 18 6 0 2.336056 1.911288 0.063443 19 6 0 0.937123 -2.258174 -0.523995 20 1 0 -0.767060 3.699096 0.432653 21 1 0 -1.403576 -2.691405 1.479953 22 1 0 -4.845368 -0.381174 -0.429662 23 1 0 0.317644 1.778800 -0.500654 24 1 0 -2.816443 2.770926 0.960670 25 1 0 -1.486266 1.728748 1.511080 26 1 0 -1.571429 -1.583038 -1.342903 27 1 0 -3.195067 1.481287 -1.025205 28 1 0 -1.273033 -0.478111 1.483319 29 1 0 -3.611138 0.194332 1.406649 30 1 0 2.245326 2.996324 0.085711 31 1 0 0.411894 -3.178856 -0.742941 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7004950 0.2842387 0.2174463 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1551.1011061721 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.346762603 A.U. after 13 cycles Convg = 0.7850D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.023072603 RMS 0.003925426 Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.62D+00 RLast= 4.35D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00309 0.00478 0.00911 0.00949 0.01319 Eigenvalues --- 0.01349 0.01483 0.01644 0.02106 0.02323 Eigenvalues --- 0.02351 0.02398 0.02420 0.02467 0.02806 Eigenvalues --- 0.02869 0.03126 0.03390 0.03821 0.04147 Eigenvalues --- 0.04636 0.04725 0.05299 0.05598 0.05614 Eigenvalues --- 0.05790 0.05874 0.05895 0.07281 0.07417 Eigenvalues --- 0.07813 0.08526 0.09983 0.11227 0.12515 Eigenvalues --- 0.13570 0.14372 0.15396 0.15995 0.15999 Eigenvalues --- 0.16013 0.16033 0.16282 0.17129 0.20004 Eigenvalues --- 0.20253 0.21982 0.22879 0.23558 0.24246 Eigenvalues --- 0.24756 0.24919 0.25099 0.25398 0.27271 Eigenvalues --- 0.27440 0.28310 0.33838 0.34076 0.34252 Eigenvalues --- 0.34377 0.34493 0.34605 0.35216 0.37597 Eigenvalues --- 0.39325 0.39722 0.40585 0.41413 0.41721 Eigenvalues --- 0.44358 0.45238 0.47886 0.48899 0.50939 Eigenvalues --- 0.51112 0.51296 0.51819 0.52185 0.53992 Eigenvalues --- 0.55849 0.57076 0.59959 0.61202 0.67145 Eigenvalues --- 0.69060 0.988511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.725 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09106052 RMS(Int)= 0.00149534 Iteration 2 RMS(Cart)= 0.00280166 RMS(Int)= 0.00007267 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00007263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69530 -0.00113 0.00000 -0.00204 -0.00204 2.69326 R2 1.83321 0.00002 0.00000 -0.00031 -0.00031 1.83290 R3 2.65093 0.00043 0.00000 0.00060 0.00060 2.65152 R4 1.83347 0.00003 0.00000 0.00012 0.00012 1.83360 R5 2.67619 -0.00130 0.00000 -0.00295 -0.00295 2.67324 R6 1.83139 0.00025 0.00000 0.00005 0.00005 1.83143 R7 2.67526 0.01036 0.00000 0.00178 0.00178 2.67705 R8 2.72736 0.00747 0.00000 0.00306 0.00299 2.73035 R9 2.29971 0.00140 0.00000 0.00005 0.00005 2.29976 R10 2.74415 0.00940 0.00000 0.00081 0.00081 2.74496 R11 2.59351 0.00759 0.00000 0.00095 0.00096 2.59447 R12 2.63461 0.00204 0.00000 0.00107 0.00107 2.63568 R13 2.59020 -0.00367 0.00000 -0.00133 -0.00132 2.58887 R14 2.60698 -0.00106 0.00000 -0.00020 -0.00020 2.60678 R15 1.92701 -0.00028 0.00000 0.00157 0.00157 1.92858 R16 2.71169 -0.00327 0.00000 -0.00446 -0.00446 2.70723 R17 2.43220 -0.00036 0.00000 -0.00011 -0.00011 2.43209 R18 2.61371 -0.00226 0.00000 0.00042 0.00041 2.61412 R19 2.46751 -0.00266 0.00000 -0.00191 -0.00192 2.46559 R20 2.89427 0.00156 0.00000 -0.00499 -0.00499 2.88927 R21 2.07855 -0.00023 0.00000 0.00009 0.00009 2.07864 R22 2.08075 -0.00071 0.00000 0.00069 0.00069 2.08144 R23 2.91979 0.00161 0.00000 -0.00186 -0.00178 2.91801 R24 2.07242 -0.00033 0.00000 0.00053 0.00053 2.07295 R25 2.91513 -0.00105 0.00000 0.00432 0.00428 2.91942 R26 2.06925 0.00017 0.00000 0.00083 0.00083 2.07008 R27 2.89824 -0.00040 0.00000 0.00088 0.00091 2.89915 R28 2.07923 -0.00050 0.00000 -0.00014 -0.00014 2.07909 R29 2.07800 -0.00030 0.00000 0.00051 0.00051 2.07851 R30 2.61532 0.00313 0.00000 -0.00170 -0.00169 2.61363 R31 2.76414 0.00131 0.00000 0.00458 0.00458 2.76872 R32 2.05801 0.00140 0.00000 0.00305 0.00305 2.06106 R33 2.04533 0.00027 0.00000 0.00186 0.00186 2.04718 A1 1.88572 0.00093 0.00000 0.00162 0.00162 1.88734 A2 1.88105 0.00064 0.00000 0.00189 0.00189 1.88294 A3 1.89075 0.00081 0.00000 0.00057 0.00057 1.89132 A4 1.92445 0.00230 0.00000 -0.00470 -0.00530 1.91914 A5 2.23970 0.02307 0.00000 0.01218 0.01216 2.25185 A6 2.19790 -0.01861 0.00000 -0.00705 -0.00712 2.19078 A7 1.82960 -0.00438 0.00000 -0.00269 -0.00270 1.82690 A8 2.00458 0.00299 0.00000 0.00096 0.00093 2.00550 A9 2.13808 0.00003 0.00000 0.00492 0.00488 2.14296 A10 2.11918 -0.00279 0.00000 -0.00260 -0.00265 2.11653 A11 2.11898 -0.00192 0.00000 0.00025 0.00024 2.11922 A12 1.83497 -0.00015 0.00000 0.00002 0.00001 1.83498 A13 1.88724 0.00251 0.00000 0.00100 0.00097 1.88822 A14 1.94098 -0.00426 0.00000 -0.00485 -0.00487 1.93611 A15 1.93120 0.00166 0.00000 0.00777 0.00775 1.93895 A16 1.89502 -0.00097 0.00000 -0.00828 -0.00829 1.88673 A17 1.92981 0.00075 0.00000 0.00398 0.00396 1.93376 A18 1.87964 0.00023 0.00000 0.00010 0.00011 1.87975 A19 1.88236 0.01503 0.00000 0.01983 0.01989 1.90225 A20 1.83642 -0.00289 0.00000 -0.00041 -0.00073 1.83569 A21 1.95404 -0.00449 0.00000 -0.00093 -0.00083 1.95321 A22 1.99110 -0.00324 0.00000 0.00339 0.00338 1.99448 A23 1.88788 -0.00598 0.00000 -0.01323 -0.01327 1.87461 A24 1.91291 0.00175 0.00000 -0.00767 -0.00767 1.90524 A25 1.92404 0.00650 0.00000 0.00814 0.00821 1.93224 A26 1.84300 -0.00481 0.00000 0.00522 0.00494 1.84794 A27 1.86010 0.00183 0.00000 0.00375 0.00388 1.86398 A28 1.97659 0.00130 0.00000 -0.00295 -0.00284 1.97375 A29 1.91666 -0.00515 0.00000 -0.00676 -0.00688 1.90978 A30 1.93871 0.00063 0.00000 -0.00624 -0.00628 1.93243 A31 2.00132 -0.00008 0.00000 -0.00119 -0.00111 2.00021 A32 1.97138 -0.00326 0.00000 -0.00347 -0.00343 1.96795 A33 1.94864 -0.00027 0.00000 0.00118 0.00115 1.94979 A34 1.75713 0.00048 0.00000 -0.00440 -0.00459 1.75254 A35 1.88443 0.00024 0.00000 0.00321 0.00322 1.88764 A36 1.88869 0.00324 0.00000 0.00475 0.00480 1.89349 A37 1.95103 -0.00118 0.00000 0.00205 0.00207 1.95310 A38 1.87806 -0.00517 0.00000 -0.00250 -0.00249 1.87557 A39 1.95632 0.00102 0.00000 -0.00136 -0.00140 1.95493 A40 1.74601 0.00668 0.00000 0.00386 0.00367 1.74967 A41 1.96870 -0.00220 0.00000 -0.00187 -0.00179 1.96691 A42 1.95154 0.00119 0.00000 0.00032 0.00042 1.95196 A43 2.26946 0.00584 0.00000 -0.00034 -0.00039 2.26907 A44 1.86873 -0.00080 0.00000 0.00200 0.00198 1.87072 A45 2.14497 -0.00503 0.00000 -0.00156 -0.00159 2.14337 A46 2.10656 0.00034 0.00000 0.00256 0.00257 2.10912 A47 2.19237 -0.00038 0.00000 -0.00159 -0.00158 2.19079 A48 1.98419 0.00005 0.00000 -0.00098 -0.00098 1.98321 A49 1.91571 0.00114 0.00000 -0.00086 -0.00086 1.91485 A50 2.26971 -0.00349 0.00000 -0.00016 -0.00017 2.26955 A51 2.09769 0.00236 0.00000 0.00111 0.00110 2.09878 A52 2.21508 0.00155 0.00000 0.00052 0.00052 2.21560 A53 1.98073 -0.00056 0.00000 -0.00071 -0.00071 1.98002 A54 2.08737 -0.00099 0.00000 0.00019 0.00019 2.08756 A55 1.97571 0.00421 0.00000 0.00154 0.00153 1.97724 A56 2.10555 -0.00210 0.00000 -0.00299 -0.00300 2.10255 A57 2.20158 -0.00214 0.00000 0.00165 0.00164 2.20322 D1 3.04454 -0.00191 0.00000 -0.01021 -0.01021 3.03433 D2 0.96549 0.00023 0.00000 0.00217 0.00216 0.96766 D3 -1.12277 0.00163 0.00000 0.00009 0.00011 -1.12266 D4 1.42525 0.00045 0.00000 -0.00679 -0.00674 1.41851 D5 -2.85824 -0.00126 0.00000 -0.01571 -0.01577 -2.87402 D6 -0.72497 0.00040 0.00000 -0.01114 -0.01114 -0.73611 D7 -1.36371 0.00279 0.00000 0.01595 0.01585 -1.34786 D8 3.01897 -0.00177 0.00000 0.01178 0.01189 3.03085 D9 0.86637 -0.00033 0.00000 0.01399 0.01398 0.88035 D10 -2.40533 -0.00317 0.00000 -0.06499 -0.06499 -2.47032 D11 -0.27371 -0.00069 0.00000 -0.05085 -0.05078 -0.32449 D12 1.80294 -0.00276 0.00000 -0.06084 -0.06088 1.74206 D13 1.94155 0.00549 0.00000 0.05636 0.05632 1.99787 D14 -0.19935 0.00319 0.00000 0.05208 0.05195 -0.14741 D15 -2.26249 0.00394 0.00000 0.05491 0.05488 -2.20761 D16 0.52303 0.00279 0.00000 0.00673 0.00671 0.52974 D17 -1.51009 -0.00165 0.00000 -0.00782 -0.00778 -1.51787 D18 2.63967 0.00267 0.00000 0.00949 0.00945 2.64912 D19 -2.83937 0.00267 0.00000 0.02297 0.02297 -2.81640 D20 1.41070 -0.00178 0.00000 0.00842 0.00848 1.41918 D21 -0.72273 0.00255 0.00000 0.02573 0.02571 -0.69702 D22 -0.18713 -0.00163 0.00000 0.00001 0.00007 -0.18706 D23 2.94714 -0.00179 0.00000 0.01508 0.01517 2.96231 D24 3.13896 0.00077 0.00000 -0.01268 -0.01269 3.12626 D25 -0.00996 0.00061 0.00000 0.00240 0.00241 -0.00755 D26 -2.95286 -0.00388 0.00000 -0.01163 -0.01153 -2.96439 D27 0.21538 -0.00266 0.00000 -0.01924 -0.01916 0.19622 D28 0.01005 -0.00047 0.00000 0.00330 0.00330 0.01334 D29 -3.10490 0.00075 0.00000 -0.00431 -0.00433 -3.10923 D30 -3.11180 0.00011 0.00000 0.00242 0.00241 -3.10938 D31 0.03813 0.00027 0.00000 -0.01475 -0.01476 0.02337 D32 -0.18814 0.00091 0.00000 0.01854 0.01857 -0.16956 D33 2.96179 0.00106 0.00000 0.00136 0.00140 2.96319 D34 -0.04836 -0.00020 0.00000 0.00574 0.00575 -0.04261 D35 3.09844 0.00028 0.00000 0.00370 0.00370 3.10213 D36 -2.97462 -0.00136 0.00000 -0.01121 -0.01117 -2.98578 D37 0.17218 -0.00088 0.00000 -0.01325 -0.01322 0.15896 D38 -3.12652 0.00002 0.00000 -0.00419 -0.00420 -3.13072 D39 0.00368 0.00024 0.00000 -0.00409 -0.00410 -0.00042 D40 0.02785 -0.00021 0.00000 0.00356 0.00358 0.03143 D41 -3.11923 -0.00071 0.00000 0.00572 0.00574 -3.11349 D42 -0.00105 0.00023 0.00000 0.00884 0.00882 0.00777 D43 -3.12964 -0.00030 0.00000 0.00006 0.00006 -3.12959 D44 -0.00562 0.00013 0.00000 -0.00748 -0.00748 -0.01310 D45 3.10758 -0.00116 0.00000 0.00054 0.00059 3.10817 D46 0.75039 0.00655 0.00000 0.05908 0.05918 0.80956 D47 2.81079 0.00575 0.00000 0.06933 0.06923 2.88002 D48 -1.29397 0.00355 0.00000 0.05372 0.05372 -1.24025 D49 2.85830 0.00233 0.00000 0.04901 0.04911 2.90742 D50 -1.36448 0.00153 0.00000 0.05926 0.05917 -1.30531 D51 0.81395 -0.00067 0.00000 0.04365 0.04366 0.85760 D52 -1.36636 0.00245 0.00000 0.04644 0.04653 -1.31983 D53 0.69404 0.00165 0.00000 0.05669 0.05659 0.75063 D54 2.87247 -0.00055 0.00000 0.04108 0.04107 2.91354 D55 2.75380 -0.00590 0.00000 0.02111 0.02111 2.77491 D56 0.63235 -0.00223 0.00000 0.02880 0.02878 0.66113 D57 -1.34509 -0.00611 0.00000 0.02435 0.02437 -1.32072 D58 -1.46978 0.00885 0.00000 0.04697 0.04695 -1.42283 D59 2.69195 0.01251 0.00000 0.05465 0.05463 2.74658 D60 0.71452 0.00864 0.00000 0.05020 0.05021 0.76473 D61 0.64986 0.00016 0.00000 0.02649 0.02650 0.67636 D62 -1.47160 0.00383 0.00000 0.03417 0.03418 -1.43742 D63 2.83415 -0.00005 0.00000 0.02972 0.02976 2.86392 D64 -1.40066 0.00023 0.00000 -0.03075 -0.03074 -1.43140 D65 0.58333 -0.00265 0.00000 -0.03086 -0.03092 0.55241 D66 2.65909 0.00165 0.00000 -0.02907 -0.02909 2.63000 D67 2.77558 -0.00534 0.00000 -0.04255 -0.04253 2.73305 D68 -1.52362 -0.00822 0.00000 -0.04266 -0.04270 -1.56633 D69 0.55214 -0.00393 0.00000 -0.04087 -0.04088 0.51127 D70 0.60913 0.00001 0.00000 -0.02648 -0.02652 0.58261 D71 2.59311 -0.00286 0.00000 -0.02659 -0.02669 2.56642 D72 -1.61431 0.00143 0.00000 -0.02480 -0.02487 -1.63917 D73 -0.82127 0.00073 0.00000 0.01184 0.01183 -0.80943 D74 -2.86062 0.00092 0.00000 0.00876 0.00880 -2.85182 D75 1.33426 -0.00079 0.00000 0.00862 0.00864 1.34289 D76 1.32121 -0.00068 0.00000 0.00595 0.00598 1.32719 D77 -0.71814 -0.00049 0.00000 0.00286 0.00295 -0.71519 D78 -2.80645 -0.00220 0.00000 0.00273 0.00279 -2.80367 D79 -2.98779 0.00092 0.00000 0.00921 0.00918 -2.97861 D80 1.25604 0.00111 0.00000 0.00612 0.00615 1.26220 D81 -0.83227 -0.00060 0.00000 0.00599 0.00598 -0.82628 D82 0.00720 -0.00052 0.00000 -0.00701 -0.00700 0.00019 D83 3.13728 -0.00011 0.00000 0.00076 0.00076 3.13803 D84 -3.14107 -0.00062 0.00000 0.00675 0.00676 -3.13431 D85 -0.01099 -0.00020 0.00000 0.01451 0.01452 0.00353 D86 -0.03730 0.00076 0.00000 0.00517 0.00516 -0.03214 D87 3.11845 0.00021 0.00000 -0.00437 -0.00438 3.11407 D88 3.11634 0.00052 0.00000 0.00504 0.00502 3.12137 D89 -0.01109 -0.00003 0.00000 -0.00450 -0.00452 -0.01561 Item Value Threshold Converged? Maximum Force 0.023073 0.002500 NO RMS Force 0.003925 0.001667 NO Maximum Displacement 0.566859 0.010000 NO RMS Displacement 0.090787 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.574489 0.000000 3 O 4.842202 2.709767 0.000000 4 O 2.703516 3.605459 3.039373 0.000000 5 O 7.134973 7.148626 8.802341 6.457740 0.000000 6 N 4.396691 3.211090 4.281144 2.335826 4.605253 7 N 3.087824 5.050179 5.651858 2.861543 4.081356 8 N 5.173184 6.790023 7.897875 5.199002 2.306755 9 N 6.297129 4.567662 6.314394 4.566604 3.063033 10 C 1.425212 4.516597 3.772199 2.446958 7.467717 11 C 3.914108 2.481378 2.854177 1.416632 6.016326 12 C 2.393557 3.645025 2.453242 1.444842 7.550832 13 C 4.174510 1.403126 2.378504 2.353005 6.665567 14 C 3.771585 2.446972 1.414617 2.386565 7.937756 15 C 4.082901 4.287652 5.331185 2.860658 3.606324 16 C 5.929184 6.299191 7.751548 5.296254 1.216979 17 C 5.392652 4.974668 6.444012 4.188823 2.387402 18 C 3.901118 6.263021 7.014566 4.217527 3.468744 19 C 5.779941 3.496761 5.095973 3.658496 4.272794 20 H 0.969931 6.271531 5.646390 3.638478 7.400524 21 H 5.966920 0.970298 3.660022 4.061969 6.528610 22 H 5.032900 3.595569 0.969154 3.616786 9.652465 23 H 2.124617 5.052419 5.165980 2.288377 5.092139 24 H 2.088362 5.089196 3.994788 3.367603 8.521333 25 H 2.091494 4.163901 4.088188 2.846941 6.927795 26 H 4.772701 2.613709 2.692420 2.090439 6.623466 27 H 2.731130 4.431544 2.564976 2.049970 8.420400 28 H 3.882824 2.078831 3.318613 2.711557 6.159743 29 H 4.057814 2.880986 2.092151 3.318357 8.515359 30 H 3.648783 6.982826 7.461104 4.636024 4.361204 31 H 6.479038 3.272996 4.920691 4.097458 5.194512 6 7 8 9 10 6 N 0.000000 7 N 2.485999 0.000000 8 N 4.095974 2.386085 0.000000 9 N 2.255329 3.569153 3.768858 0.000000 10 C 4.178983 3.550997 5.758742 6.210530 0.000000 11 C 1.452570 3.175742 5.239569 3.634653 3.390019 12 C 3.511185 3.770343 6.138393 5.735818 1.528938 13 C 2.517661 3.910209 5.901692 4.371517 3.175249 14 C 3.683483 4.624967 6.860126 5.766007 2.564530 15 C 1.372934 1.369973 2.738746 2.262125 4.198146 16 C 3.609319 2.865735 1.432603 2.582196 6.279078 17 C 2.218078 2.417210 2.425203 1.383332 5.523012 18 C 3.651089 1.379450 1.287005 4.067540 4.582781 19 C 1.394743 3.542496 4.498179 1.304735 5.518666 20 H 5.147239 3.518044 5.306368 6.898763 1.957701 21 H 3.091174 4.964652 6.414518 3.991411 5.005230 22 H 5.152579 6.302999 8.612810 7.242805 3.954327 23 H 2.816479 1.020563 3.284615 4.363802 2.748970 24 H 5.213149 4.623632 6.770175 7.265219 1.099971 25 H 3.975731 3.317292 5.323760 5.792174 1.101450 26 H 2.065584 4.108738 6.070324 3.951485 4.249005 27 H 4.323100 4.560754 6.944641 6.575853 2.156740 28 H 2.649412 3.448910 5.283843 4.278058 2.913841 29 H 4.540964 5.219888 7.373801 6.511002 2.667829 30 H 4.534957 2.071164 2.057419 5.151093 4.562780 31 H 2.156649 4.535369 5.577716 2.132349 6.071686 11 12 13 14 15 11 C 0.000000 12 C 2.343447 0.000000 13 C 1.544144 2.362994 0.000000 14 C 2.365245 1.544888 1.534164 0.000000 15 C 2.550720 3.992438 3.416649 4.482632 0.000000 16 C 4.967727 6.374571 5.660574 6.849029 2.470084 17 C 3.636344 5.336195 4.405869 5.662889 1.383075 18 C 4.525892 5.052585 5.187582 5.934242 2.317643 19 C 2.531707 4.797733 3.344312 4.697774 2.190977 20 H 4.772654 3.237440 4.890540 4.496729 4.661950 21 H 2.815086 4.296658 1.935572 3.261718 4.060779 22 H 3.705592 2.755092 3.227578 1.950460 6.127125 23 H 3.036285 3.035852 3.759222 4.136913 2.105334 24 H 4.292580 2.143049 3.866198 2.909670 5.291275 25 H 3.405539 2.178688 2.898447 2.705458 3.887902 26 H 1.096958 2.954608 2.167880 2.773726 3.346310 27 H 3.094095 1.095440 3.284608 2.187272 4.843243 28 H 2.157193 2.663262 1.100207 2.152822 3.129996 29 H 3.348688 2.215331 2.195196 1.099898 5.200482 30 H 5.204283 5.279432 5.799196 6.325377 3.277769 31 H 2.806623 5.143735 3.493013 4.800198 3.219825 16 17 18 19 20 16 C 0.000000 17 C 1.465142 0.000000 18 C 2.373013 2.701872 0.000000 19 C 3.574957 2.135067 4.435092 0.000000 20 H 6.229301 5.884719 4.044570 6.500279 0.000000 21 H 5.786918 4.504853 6.056415 3.082528 6.612121 22 H 8.568691 7.302208 7.649688 6.034819 5.785671 23 H 3.877227 3.345127 2.099014 4.086318 2.668477 24 H 7.341184 6.605815 5.580490 6.528842 2.307722 25 H 5.790078 5.092434 4.259101 5.214089 2.365215 26 H 5.655693 4.249144 5.434189 2.697400 5.683800 27 H 7.232882 6.199380 5.810160 5.586452 3.566586 28 H 5.154928 4.078200 4.587096 3.519940 4.437774 29 H 7.441751 6.348645 6.434692 5.523702 4.599567 30 H 3.366048 3.790960 1.090666 5.448390 3.568976 31 H 4.604175 3.193438 5.500042 1.083323 7.258952 21 22 23 24 25 21 H 0.000000 22 H 4.557367 0.000000 23 H 5.158768 5.703358 0.000000 24 H 5.670171 3.925772 3.801422 0.000000 25 H 4.491962 4.418471 2.774972 1.777612 0.000000 26 H 3.041128 3.561737 3.969630 5.049332 4.392247 27 H 5.178004 2.543093 3.719146 2.396279 3.068863 28 H 2.223255 4.055379 3.400510 3.656769 2.284464 29 H 3.641989 2.288501 4.725366 2.675362 2.634454 30 H 6.863528 7.992123 2.351331 5.447235 4.333182 31 H 2.893439 5.875388 4.966702 7.009715 5.821614 26 27 28 29 30 26 H 0.000000 27 H 3.423163 0.000000 28 H 3.049459 3.728233 0.000000 29 H 3.831535 2.788582 2.437554 0.000000 30 H 6.142551 5.938367 5.161565 6.737182 0.000000 31 H 2.578263 5.847832 3.918377 5.649612 6.494540 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.370353 3.039228 -0.154110 2 8 0 -2.078017 -2.344884 1.105046 3 8 0 -3.955364 -1.050131 -0.358519 4 8 0 -1.418908 0.482834 -1.032456 5 8 0 4.795593 -0.504843 0.419050 6 7 0 0.321113 -0.999539 -0.551855 7 7 0 1.180944 1.299828 -0.159690 8 7 0 3.519596 1.413167 0.299943 9 7 0 2.270996 -2.097034 -0.269070 10 6 0 -2.185266 2.141552 0.595105 11 6 0 -1.120987 -0.839109 -0.619474 12 6 0 -2.572214 0.975555 -0.315045 13 6 0 -1.843157 -1.012140 0.734377 14 6 0 -3.137498 -0.235770 0.459438 15 6 0 1.282670 -0.062235 -0.265814 16 6 0 3.703522 -0.005417 0.221586 17 6 0 2.475727 -0.740277 -0.093276 18 6 0 2.367279 1.952137 0.104854 19 6 0 1.001675 -2.216958 -0.546155 20 1 0 -1.206327 3.824582 0.390940 21 1 0 -1.260289 -2.694872 1.492741 22 1 0 -4.816333 -0.616342 -0.457608 23 1 0 0.343068 1.814351 -0.433148 24 1 0 -3.109502 2.635582 0.929258 25 1 0 -1.656297 1.779600 1.490858 26 1 0 -1.501265 -1.584922 -1.328323 27 1 0 -3.288481 1.322980 -1.067539 28 1 0 -1.268278 -0.471647 1.501082 29 1 0 -3.645604 0.055382 1.390477 30 1 0 2.266091 3.037331 0.145699 31 1 0 0.480575 -3.138636 -0.775399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6888012 0.2773866 0.2121253 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1540.8534073112 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.348689766 A.U. after 13 cycles Convg = 0.8390D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003307459 RMS 0.000721225 Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.03D-01 RLast= 2.74D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00328 0.00581 0.00758 0.01094 0.01330 Eigenvalues --- 0.01369 0.01490 0.01763 0.02138 0.02329 Eigenvalues --- 0.02355 0.02417 0.02433 0.02646 0.02845 Eigenvalues --- 0.02901 0.03117 0.03379 0.03838 0.04248 Eigenvalues --- 0.04764 0.05306 0.05564 0.05600 0.05734 Eigenvalues --- 0.05864 0.05932 0.06469 0.07245 0.07664 Eigenvalues --- 0.08135 0.08655 0.10079 0.11241 0.12742 Eigenvalues --- 0.13489 0.15168 0.15404 0.15996 0.16010 Eigenvalues --- 0.16028 0.16066 0.16574 0.17962 0.20191 Eigenvalues --- 0.20992 0.22317 0.22733 0.23560 0.24260 Eigenvalues --- 0.24761 0.24927 0.25124 0.25578 0.27275 Eigenvalues --- 0.27583 0.28631 0.33863 0.34075 0.34312 Eigenvalues --- 0.34406 0.34513 0.34694 0.35569 0.37622 Eigenvalues --- 0.39327 0.39729 0.40546 0.41249 0.41748 Eigenvalues --- 0.44400 0.44924 0.48118 0.48937 0.50935 Eigenvalues --- 0.51109 0.51305 0.51889 0.51922 0.53924 Eigenvalues --- 0.56368 0.56888 0.59958 0.61576 0.67042 Eigenvalues --- 0.72629 0.987891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.680 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.65996 0.09981 0.24023 Cosine: 0.864 > 0.840 Length: 1.101 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02526198 RMS(Int)= 0.00016697 Iteration 2 RMS(Cart)= 0.00026105 RMS(Int)= 0.00002756 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69326 -0.00009 -0.00022 -0.00022 -0.00043 2.69283 R2 1.83290 -0.00012 0.00025 -0.00024 0.00001 1.83292 R3 2.65152 0.00016 -0.00016 0.00027 0.00011 2.65163 R4 1.83360 0.00003 0.00007 -0.00004 0.00002 1.83362 R5 2.67324 -0.00003 0.00203 -0.00177 0.00027 2.67350 R6 1.83143 0.00023 0.00015 0.00009 0.00023 1.83167 R7 2.67705 -0.00111 0.00068 -0.00104 -0.00035 2.67670 R8 2.73035 -0.00122 0.00020 -0.00117 -0.00095 2.72940 R9 2.29976 0.00083 0.00034 0.00017 0.00051 2.30027 R10 2.74496 -0.00097 0.00019 -0.00142 -0.00124 2.74372 R11 2.59447 0.00029 0.00040 -0.00019 0.00020 2.59467 R12 2.63568 0.00033 -0.00048 0.00079 0.00030 2.63598 R13 2.58887 0.00117 0.00055 0.00024 0.00077 2.58965 R14 2.60678 -0.00004 0.00000 -0.00019 -0.00020 2.60658 R15 1.92858 -0.00069 -0.00229 0.00130 -0.00099 1.92760 R16 2.70723 0.00025 0.00253 -0.00263 -0.00009 2.70714 R17 2.43209 0.00081 0.00013 0.00042 0.00056 2.43265 R18 2.61412 0.00100 -0.00074 0.00139 0.00066 2.61478 R19 2.46559 0.00100 0.00123 -0.00020 0.00103 2.46662 R20 2.88927 -0.00011 0.00217 -0.00294 -0.00077 2.88851 R21 2.07864 0.00034 0.00022 0.00038 0.00060 2.07925 R22 2.08144 -0.00049 -0.00050 -0.00016 -0.00065 2.08078 R23 2.91801 -0.00025 0.00067 -0.00045 0.00021 2.91822 R24 2.07295 -0.00023 -0.00036 0.00004 -0.00032 2.07263 R25 2.91942 0.00116 -0.00086 0.00310 0.00225 2.92167 R26 2.07008 0.00008 -0.00017 0.00036 0.00018 2.07026 R27 2.89915 0.00100 -0.00051 0.00223 0.00170 2.90085 R28 2.07909 -0.00019 0.00012 -0.00029 -0.00017 2.07892 R29 2.07851 -0.00048 -0.00061 -0.00014 -0.00075 2.07775 R30 2.61363 0.00056 0.00196 -0.00104 0.00091 2.61455 R31 2.76872 0.00023 -0.00336 0.00336 0.00000 2.76872 R32 2.06106 0.00010 -0.00236 0.00211 -0.00024 2.06082 R33 2.04718 -0.00045 -0.00173 0.00095 -0.00078 2.04640 A1 1.88734 0.00003 -0.00099 0.00134 0.00035 1.88768 A2 1.88294 0.00025 -0.00101 0.00160 0.00059 1.88353 A3 1.89132 0.00075 -0.00020 0.00254 0.00234 1.89366 A4 1.91914 0.00083 0.00314 0.00167 0.00488 1.92403 A5 2.25185 -0.00331 -0.00069 -0.00394 -0.00459 2.24727 A6 2.19078 0.00237 -0.00166 0.00453 0.00291 2.19369 A7 1.82690 0.00091 0.00113 0.00040 0.00152 1.82842 A8 2.00550 0.00006 0.00117 -0.00043 0.00082 2.00632 A9 2.14296 -0.00073 -0.00593 0.00256 -0.00326 2.13970 A10 2.11653 0.00077 0.00164 0.00114 0.00295 2.11947 A11 2.11922 0.00053 -0.00024 0.00127 0.00105 2.12027 A12 1.83498 0.00025 -0.00019 0.00081 0.00060 1.83558 A13 1.88822 -0.00124 0.00043 -0.00292 -0.00250 1.88572 A14 1.93611 0.00102 0.00025 0.00688 0.00715 1.94326 A15 1.93895 -0.00046 -0.00287 -0.00345 -0.00633 1.93263 A16 1.88673 0.00054 0.00440 -0.00051 0.00389 1.89062 A17 1.93376 0.00031 -0.00240 -0.00028 -0.00270 1.93106 A18 1.87975 -0.00011 0.00032 0.00044 0.00077 1.88052 A19 1.90225 -0.00195 -0.00282 -0.00550 -0.00833 1.89393 A20 1.83569 0.00065 -0.00109 0.00239 0.00133 1.83702 A21 1.95321 -0.00046 -0.00315 0.00103 -0.00213 1.95108 A22 1.99448 0.00033 0.00074 0.00055 0.00129 1.99577 A23 1.87461 0.00154 0.00386 0.00353 0.00740 1.88201 A24 1.90524 -0.00019 0.00208 -0.00207 0.00002 1.90526 A25 1.93224 -0.00182 -0.00307 -0.00450 -0.00760 1.92464 A26 1.84794 -0.00050 -0.00067 0.00189 0.00126 1.84920 A27 1.86398 0.00069 0.00015 0.00052 0.00066 1.86464 A28 1.97375 0.00185 0.00221 -0.00026 0.00193 1.97568 A29 1.90978 -0.00043 0.00082 -0.00142 -0.00060 1.90919 A30 1.93243 0.00013 0.00035 0.00386 0.00421 1.93664 A31 2.00021 0.00039 0.00068 -0.00054 0.00013 2.00033 A32 1.96795 0.00118 0.00089 0.00103 0.00193 1.96988 A33 1.94979 -0.00025 -0.00169 -0.00029 -0.00198 1.94781 A34 1.75254 -0.00050 0.00286 0.00252 0.00537 1.75790 A35 1.88764 -0.00029 -0.00195 -0.00049 -0.00242 1.88523 A36 1.89349 -0.00064 -0.00053 -0.00214 -0.00268 1.89081 A37 1.95310 -0.00029 -0.00191 0.00178 -0.00010 1.95300 A38 1.87557 0.00037 0.00173 -0.00050 0.00121 1.87677 A39 1.95493 -0.00028 -0.00248 -0.00154 -0.00402 1.95091 A40 1.74967 0.00023 0.00385 0.00378 0.00762 1.75729 A41 1.96691 0.00013 -0.00064 -0.00209 -0.00273 1.96418 A42 1.95196 -0.00010 0.00019 -0.00083 -0.00064 1.95132 A43 2.26907 -0.00006 0.00201 -0.00172 0.00036 2.26942 A44 1.87072 -0.00034 -0.00146 0.00062 -0.00084 1.86988 A45 2.14337 0.00040 -0.00058 0.00104 0.00048 2.14385 A46 2.10912 -0.00001 -0.00178 0.00159 -0.00023 2.10889 A47 2.19079 -0.00023 0.00057 -0.00095 -0.00041 2.19038 A48 1.98321 0.00025 0.00122 -0.00052 0.00069 1.98390 A49 1.91485 -0.00004 0.00079 -0.00071 0.00008 1.91493 A50 2.26955 0.00065 -0.00036 0.00169 0.00136 2.27090 A51 2.09878 -0.00061 -0.00051 -0.00097 -0.00144 2.09734 A52 2.21560 -0.00064 -0.00137 -0.00035 -0.00173 2.21388 A53 1.98002 0.00050 0.00165 0.00003 0.00170 1.98172 A54 2.08756 0.00013 -0.00032 0.00032 0.00001 2.08757 A55 1.97724 -0.00076 -0.00028 -0.00096 -0.00127 1.97597 A56 2.10255 0.00052 0.00225 -0.00094 0.00132 2.10387 A57 2.20322 0.00023 -0.00203 0.00187 -0.00015 2.20307 D1 3.03433 0.00040 0.01161 -0.00740 0.00421 3.03853 D2 0.96766 -0.00009 0.00583 -0.00899 -0.00317 0.96449 D3 -1.12266 -0.00032 0.00714 -0.01183 -0.00467 -1.12733 D4 1.41851 -0.00038 -0.00094 -0.01332 -0.01426 1.40425 D5 -2.87402 0.00006 0.00381 -0.00974 -0.00593 -2.87994 D6 -0.73611 -0.00009 0.00251 -0.01200 -0.00950 -0.74561 D7 -1.34786 0.00043 -0.00405 0.02137 0.01734 -1.33052 D8 3.03085 0.00009 -0.00860 0.01636 0.00776 3.03861 D9 0.88035 0.00013 -0.00842 0.01874 0.01030 0.89065 D10 -2.47032 0.00068 0.00156 -0.00292 -0.00135 -2.47167 D11 -0.32449 0.00038 0.00029 -0.00387 -0.00357 -0.32806 D12 1.74206 0.00031 0.00051 -0.00437 -0.00386 1.73820 D13 1.99787 0.00078 0.00704 0.01109 0.01813 2.01599 D14 -0.14741 -0.00009 0.00656 0.01283 0.01941 -0.12800 D15 -2.20761 -0.00033 0.00641 0.00720 0.01361 -2.19401 D16 0.52974 0.00070 -0.00292 0.00637 0.00347 0.53321 D17 -1.51787 0.00102 -0.00011 0.00679 0.00669 -1.51118 D18 2.64912 -0.00006 -0.00607 0.00654 0.00047 2.64958 D19 -2.81640 0.00058 -0.01135 0.01385 0.00250 -2.81390 D20 1.41918 0.00090 -0.00853 0.01427 0.00572 1.42490 D21 -0.69702 -0.00018 -0.01450 0.01401 -0.00050 -0.69752 D22 -0.18706 0.00085 -0.00194 0.00361 0.00167 -0.18539 D23 2.96231 0.00076 -0.00989 0.01302 0.00316 2.96547 D24 3.12626 0.00070 0.00540 -0.00319 0.00219 3.12845 D25 -0.00755 0.00061 -0.00256 0.00623 0.00367 -0.00388 D26 -2.96439 -0.00040 0.00646 -0.01623 -0.00976 -2.97415 D27 0.19622 0.00012 0.00917 -0.01424 -0.00507 0.19115 D28 0.01334 -0.00098 -0.00040 -0.01081 -0.01122 0.00213 D29 -3.10923 -0.00046 0.00231 -0.00883 -0.00653 -3.11575 D30 -3.10938 0.00021 0.00152 0.00055 0.00211 -3.10727 D31 0.02337 0.00031 0.01057 -0.01015 0.00042 0.02378 D32 -0.16956 0.00083 -0.01318 0.01856 0.00529 -0.16428 D33 2.96319 0.00092 -0.00414 0.00786 0.00359 2.96678 D34 -0.04261 -0.00016 -0.00571 0.00362 -0.00208 -0.04469 D35 3.10213 0.00018 -0.00194 0.00366 0.00175 3.10389 D36 -2.98578 -0.00057 0.00995 -0.01428 -0.00443 -2.99022 D37 0.15896 -0.00023 0.01373 -0.01424 -0.00060 0.15836 D38 -3.13072 -0.00022 -0.00001 -0.00966 -0.00968 -3.14040 D39 -0.00042 0.00028 0.00426 0.00108 0.00535 0.00493 D40 0.03143 -0.00013 -0.00174 0.00069 -0.00108 0.03035 D41 -3.11349 -0.00049 -0.00571 0.00064 -0.00512 -3.11861 D42 0.00777 -0.00048 -0.00475 -0.00610 -0.01085 -0.00308 D43 -3.12959 -0.00053 0.00156 -0.01080 -0.00923 -3.13882 D44 -0.01310 0.00091 0.00316 0.01050 0.01365 0.00056 D45 3.10817 0.00035 0.00035 0.00833 0.00866 3.11683 D46 0.80956 -0.00071 -0.00584 0.01649 0.01064 0.82020 D47 2.88002 -0.00137 -0.00736 0.01561 0.00827 2.88829 D48 -1.24025 -0.00021 -0.00470 0.01938 0.01468 -1.22557 D49 2.90742 0.00011 -0.00274 0.02277 0.02001 2.92743 D50 -1.30531 -0.00055 -0.00426 0.02189 0.01764 -1.28767 D51 0.85760 0.00061 -0.00160 0.02566 0.02405 0.88165 D52 -1.31983 0.00048 -0.00109 0.02284 0.02174 -1.29809 D53 0.75063 -0.00018 -0.00261 0.02197 0.01937 0.77000 D54 2.91354 0.00098 0.00005 0.02574 0.02578 2.93932 D55 2.77491 0.00043 -0.00382 -0.00451 -0.00834 2.76657 D56 0.66113 -0.00087 -0.00710 -0.00711 -0.01422 0.64691 D57 -1.32072 0.00016 -0.00709 -0.00567 -0.01277 -1.33349 D58 -1.42283 -0.00135 -0.00760 -0.00939 -0.01699 -1.43982 D59 2.74658 -0.00265 -0.01089 -0.01199 -0.02287 2.72371 D60 0.76473 -0.00162 -0.01087 -0.01055 -0.02142 0.74331 D61 0.67636 0.00071 -0.00058 -0.00600 -0.00659 0.66977 D62 -1.43742 -0.00059 -0.00386 -0.00859 -0.01247 -1.44989 D63 2.86392 0.00044 -0.00385 -0.00716 -0.01102 2.85290 D64 -1.43140 -0.00088 -0.01337 -0.01883 -0.03222 -1.46362 D65 0.55241 -0.00044 -0.01012 -0.01677 -0.02691 0.52550 D66 2.63000 -0.00037 -0.00795 -0.01648 -0.02445 2.60556 D67 2.73305 0.00060 -0.01042 -0.01437 -0.02480 2.70826 D68 -1.56633 0.00104 -0.00718 -0.01232 -0.01949 -1.58581 D69 0.51127 0.00112 -0.00500 -0.01203 -0.01702 0.49425 D70 0.58261 -0.00028 -0.01339 -0.01525 -0.02864 0.55397 D71 2.56642 0.00015 -0.01015 -0.01320 -0.02333 2.54309 D72 -1.63917 0.00023 -0.00797 -0.01290 -0.02087 -1.66004 D73 -0.80943 0.00012 0.00619 0.01652 0.02271 -0.78673 D74 -2.85182 0.00021 0.00592 0.01304 0.01895 -2.83286 D75 1.34289 -0.00003 0.00439 0.01371 0.01809 1.36098 D76 1.32719 0.00086 0.00922 0.01792 0.02712 1.35431 D77 -0.71519 0.00094 0.00895 0.01444 0.02337 -0.69182 D78 -2.80367 0.00070 0.00741 0.01511 0.02251 -2.78116 D79 -2.97861 0.00009 0.00814 0.01775 0.02589 -2.95272 D80 1.26220 0.00018 0.00788 0.01428 0.02214 1.28433 D81 -0.82628 -0.00006 0.00634 0.01494 0.02128 -0.80501 D82 0.00019 -0.00011 0.00460 -0.00035 0.00425 0.00444 D83 3.13803 -0.00006 -0.00099 0.00382 0.00282 3.14086 D84 -3.13431 -0.00019 -0.00261 0.00825 0.00560 -3.12871 D85 0.00353 -0.00014 -0.00820 0.01242 0.00418 0.00771 D86 -0.03214 0.00044 -0.00184 0.00918 0.00732 -0.02482 D87 3.11407 0.00038 0.00502 0.00406 0.00908 3.12315 D88 3.12137 -0.00009 -0.00635 -0.00217 -0.00854 3.11283 D89 -0.01561 -0.00015 0.00051 -0.00730 -0.00678 -0.02239 Item Value Threshold Converged? Maximum Force 0.003307 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.100456 0.010000 NO RMS Displacement 0.025278 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.599367 0.000000 3 O 4.838981 2.703805 0.000000 4 O 2.696302 3.604940 3.060364 0.000000 5 O 7.120342 7.170610 8.820270 6.441327 0.000000 6 N 4.397510 3.220903 4.307605 2.328184 4.605065 7 N 3.070260 5.049851 5.647190 2.844026 4.081210 8 N 5.151325 6.798506 7.897811 5.180084 2.306793 9 N 6.294019 4.595374 6.349698 4.556085 3.064348 10 C 1.424982 4.541576 3.768905 2.439776 7.443656 11 C 3.920424 2.481622 2.880710 1.416446 6.014736 12 C 2.390878 3.650377 2.454279 1.444337 7.535781 13 C 4.199164 1.403185 2.380406 2.354147 6.666559 14 C 3.772800 2.449352 1.414758 2.388272 7.925700 15 C 4.074510 4.295437 5.343351 2.845720 3.606189 16 C 5.913306 6.313498 7.763595 5.279317 1.217250 17 C 5.384013 4.991725 6.464354 4.174826 2.387390 18 C 3.876414 6.266250 7.007666 4.199052 3.469627 19 C 5.781332 3.516749 5.134715 3.652765 4.274498 20 H 0.969937 6.302187 5.642467 3.629175 7.376300 21 H 6.002669 0.970310 3.655202 4.059781 6.556305 22 H 5.014903 3.595493 0.969276 3.631661 9.660567 23 H 2.098190 5.040014 5.148793 2.267939 5.091866 24 H 2.093408 5.104767 3.981392 3.366385 8.492212 25 H 2.086588 4.202514 4.093044 2.826321 6.882796 26 H 4.768327 2.611874 2.732389 2.088678 6.629652 27 H 2.720603 4.427763 2.562223 2.050093 8.403639 28 H 3.931635 2.077442 3.316844 2.717441 6.147631 29 H 4.053394 2.890931 2.089190 3.312925 8.484417 30 H 3.618622 6.981675 7.445660 4.619118 4.361476 31 H 6.483778 3.293195 4.970875 4.096991 5.195953 6 7 8 9 10 6 N 0.000000 7 N 2.486674 0.000000 8 N 4.095457 2.385224 0.000000 9 N 2.254969 3.570394 3.769897 0.000000 10 C 4.175710 3.511251 5.719083 6.206602 0.000000 11 C 1.451915 3.170899 5.235054 3.635554 3.396249 12 C 3.508233 3.744847 6.113722 5.733293 1.528531 13 C 2.518262 3.898930 5.893822 4.379950 3.198671 14 C 3.683569 4.595042 6.832644 5.772034 2.566819 15 C 1.373042 1.370383 2.738149 2.262869 4.177332 16 C 3.608709 2.865215 1.432555 2.583329 6.250531 17 C 2.217866 2.418308 2.425713 1.383682 5.505771 18 C 3.651981 1.379343 1.287302 4.069857 4.536856 19 C 1.394902 3.544335 4.499610 1.305278 5.520424 20 H 5.144998 3.490084 5.270924 6.891743 1.957737 21 H 3.096142 4.972407 6.432419 4.016463 5.038712 22 H 5.172977 6.286438 8.599760 7.272725 3.939225 23 H 2.813874 1.020041 3.285030 4.362441 2.694520 24 H 5.208399 4.582863 6.725124 7.259201 1.100290 25 H 3.959377 3.245786 5.255028 5.776463 1.101103 26 H 2.070329 4.107768 6.071857 3.959737 4.251302 27 H 4.316732 4.539220 6.921691 6.568377 2.156017 28 H 2.640531 3.435048 5.268322 4.271366 2.955750 29 H 4.531376 5.168864 7.322391 6.507361 2.663866 30 H 4.536532 2.072102 2.057578 5.153381 4.507775 31 H 2.157244 4.537079 5.578871 2.132404 6.081065 11 12 13 14 15 11 C 0.000000 12 C 2.346882 0.000000 13 C 1.544256 2.372109 0.000000 14 C 2.371301 1.546079 1.535064 0.000000 15 C 2.547427 3.977725 3.411463 4.467379 0.000000 16 C 4.964610 6.356509 5.656398 6.831246 2.469477 17 C 3.634784 5.324832 4.405737 5.654034 1.383559 18 C 4.521447 5.024748 5.177459 5.901936 2.318505 19 C 2.533154 4.799378 3.350114 4.707399 2.192473 20 H 4.778177 3.235645 4.917662 4.498868 4.647092 21 H 2.809258 4.305198 1.936027 3.264595 4.071585 22 H 3.727175 2.749592 3.230655 1.952234 6.130405 23 H 3.026533 3.000517 3.739512 4.096325 2.103448 24 H 4.297605 2.145826 3.880919 2.906676 5.268404 25 H 3.404865 2.176116 2.926847 2.712555 3.844705 26 H 1.096789 2.954802 2.167866 2.786873 3.348968 27 H 3.092291 1.095535 3.288156 2.191442 4.828590 28 H 2.155414 2.683558 1.100115 2.151549 3.116125 29 H 3.349499 2.214153 2.195235 1.099500 5.169168 30 H 5.200059 5.248026 5.786761 6.286865 3.279134 31 H 2.810253 5.151977 3.501091 4.820026 3.221136 16 17 18 19 20 16 C 0.000000 17 C 1.465143 0.000000 18 C 2.373921 2.704063 0.000000 19 C 3.576413 2.136263 4.437802 0.000000 20 H 6.203219 5.869245 4.004655 6.499116 0.000000 21 H 5.806992 4.524238 6.070075 3.092521 6.655563 22 H 8.570423 7.314303 7.628880 6.069642 5.766337 23 H 3.876810 3.344675 2.100171 4.085017 2.633109 24 H 7.307866 6.585421 5.530484 6.529098 2.313025 25 H 5.737304 5.055503 4.180715 5.206205 2.361597 26 H 5.660483 4.254977 5.434195 2.707114 5.680018 27 H 7.214759 6.186331 5.785595 5.583141 3.559508 28 H 5.138231 4.065135 4.573340 3.510080 4.489343 29 H 7.403620 6.324029 6.377763 5.525926 4.595908 30 H 3.366631 3.793107 1.090536 5.451394 3.517461 31 H 4.605382 3.194213 5.502500 1.082908 7.262417 21 22 23 24 25 21 H 0.000000 22 H 4.557623 0.000000 23 H 5.155218 5.673775 0.000000 24 H 5.694249 3.900907 3.750942 0.000000 25 H 4.539247 4.414530 2.688090 1.778090 0.000000 26 H 3.028441 3.597327 3.962160 5.052870 4.392988 27 H 5.176670 2.536362 3.691463 2.407377 3.068563 28 H 2.224696 4.054548 3.383887 3.685916 2.330403 29 H 3.651727 2.290160 4.664028 2.665503 2.636950 30 H 6.874622 7.960686 2.355170 5.386693 4.243530 31 H 2.893910 5.924678 4.965338 7.018675 5.825237 26 27 28 29 30 26 H 0.000000 27 H 3.414865 0.000000 28 H 3.046920 3.745886 0.000000 29 H 3.844211 2.798227 2.428310 0.000000 30 H 6.141667 5.911760 5.148684 6.671059 0.000000 31 H 2.591764 5.850299 3.909171 5.666209 6.497410 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.355040 3.040743 -0.195477 2 8 0 -2.097077 -2.358838 1.087809 3 8 0 -3.979324 -1.022909 -0.320382 4 8 0 -1.407339 0.476871 -1.028464 5 8 0 4.794540 -0.496293 0.413875 6 7 0 0.321848 -1.008540 -0.555272 7 7 0 1.168224 1.292447 -0.139759 8 7 0 3.505677 1.414512 0.319265 9 7 0 2.278719 -2.097478 -0.291162 10 6 0 -2.159637 2.153423 0.576443 11 6 0 -1.119747 -0.849268 -0.622300 12 6 0 -2.559290 0.978832 -0.316317 13 6 0 -1.843409 -1.025851 0.730422 14 6 0 -3.126186 -0.222301 0.475054 15 6 0 1.277711 -0.068303 -0.259425 16 6 0 3.697150 -0.002428 0.230767 17 6 0 2.474986 -0.741904 -0.095020 18 6 0 2.350541 1.949966 0.129276 19 6 0 1.007396 -2.223349 -0.558829 20 1 0 -1.178691 3.830906 0.338678 21 1 0 -1.280645 -2.728837 1.459348 22 1 0 -4.830368 -0.568182 -0.412272 23 1 0 0.324932 1.801321 -0.405073 24 1 0 -3.077177 2.648415 0.928213 25 1 0 -1.609287 1.798497 1.461639 26 1 0 -1.506269 -1.586621 -1.336343 27 1 0 -3.274182 1.322981 -1.071756 28 1 0 -1.256199 -0.504666 1.501008 29 1 0 -3.610856 0.082416 1.413746 30 1 0 2.243747 3.033939 0.182828 31 1 0 0.490546 -3.146237 -0.790847 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6876694 0.2780400 0.2122764 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.2276511433 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.348938035 A.U. after 12 cycles Convg = 0.3014D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000958992 RMS 0.000290825 Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 1.38D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00329 0.00619 0.00717 0.01040 0.01326 Eigenvalues --- 0.01375 0.01554 0.01783 0.02130 0.02321 Eigenvalues --- 0.02356 0.02443 0.02447 0.02799 0.02853 Eigenvalues --- 0.03047 0.03230 0.03351 0.03824 0.04205 Eigenvalues --- 0.04831 0.05261 0.05567 0.05605 0.05765 Eigenvalues --- 0.05911 0.05973 0.06070 0.07321 0.07516 Eigenvalues --- 0.07909 0.08804 0.10074 0.11280 0.12755 Eigenvalues --- 0.13661 0.15219 0.15487 0.15997 0.16020 Eigenvalues --- 0.16030 0.16043 0.16518 0.17612 0.20255 Eigenvalues --- 0.20942 0.22016 0.22899 0.23588 0.24333 Eigenvalues --- 0.24753 0.24955 0.25157 0.25612 0.27258 Eigenvalues --- 0.27347 0.28592 0.33864 0.34077 0.34306 Eigenvalues --- 0.34411 0.34515 0.34673 0.35709 0.37785 Eigenvalues --- 0.39385 0.39678 0.40375 0.41340 0.41752 Eigenvalues --- 0.44363 0.45052 0.47861 0.48945 0.50931 Eigenvalues --- 0.51094 0.51310 0.51867 0.51936 0.54090 Eigenvalues --- 0.56106 0.56991 0.60005 0.61637 0.67093 Eigenvalues --- 0.73800 0.986191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.402 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.87872 0.10713 0.06189 -0.08173 0.10016 DIIS coeff's: -0.06617 Cosine: 0.607 > 0.500 Length: 1.590 GDIIS step was calculated using 6 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01273470 RMS(Int)= 0.00008544 Iteration 2 RMS(Cart)= 0.00011252 RMS(Int)= 0.00005969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005969 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69283 0.00009 0.00106 -0.00010 0.00096 2.69379 R2 1.83292 -0.00001 0.00011 -0.00008 0.00002 1.83294 R3 2.65163 -0.00012 0.00077 -0.00060 0.00017 2.65180 R4 1.83362 0.00001 0.00012 -0.00012 -0.00000 1.83362 R5 2.67350 -0.00004 0.00063 -0.00141 -0.00077 2.67273 R6 1.83167 0.00008 0.00010 0.00007 0.00016 1.83183 R7 2.67670 -0.00086 -0.00015 -0.00028 -0.00049 2.67621 R8 2.72940 -0.00061 -0.00069 0.00013 -0.00057 2.72883 R9 2.30027 0.00046 0.00060 0.00018 0.00078 2.30105 R10 2.74372 -0.00001 0.00028 0.00143 0.00171 2.74543 R11 2.59467 0.00088 -0.00043 0.00256 0.00215 2.59683 R12 2.63598 0.00012 -0.00107 0.00123 0.00015 2.63613 R13 2.58965 0.00086 -0.00030 0.00102 0.00078 2.59042 R14 2.60658 -0.00016 -0.00107 -0.00005 -0.00109 2.60549 R15 1.92760 -0.00007 -0.00039 0.00134 0.00096 1.92856 R16 2.70714 -0.00009 -0.00200 -0.00097 -0.00302 2.70412 R17 2.43265 0.00033 0.00056 0.00010 0.00063 2.43328 R18 2.61478 0.00028 -0.00099 0.00105 0.00005 2.61483 R19 2.46662 0.00022 0.00070 -0.00086 -0.00018 2.46644 R20 2.88851 0.00003 0.00106 -0.00067 0.00039 2.88890 R21 2.07925 0.00006 -0.00038 0.00023 -0.00015 2.07910 R22 2.08078 -0.00012 -0.00031 -0.00029 -0.00060 2.08018 R23 2.91822 0.00004 0.00023 0.00056 0.00076 2.91898 R24 2.07263 -0.00003 -0.00012 -0.00007 -0.00019 2.07244 R25 2.92167 -0.00000 -0.00157 0.00061 -0.00091 2.92075 R26 2.07026 0.00002 -0.00021 0.00023 0.00002 2.07028 R27 2.90085 0.00026 -0.00043 0.00125 0.00085 2.90170 R28 2.07892 0.00010 -0.00015 0.00012 -0.00003 2.07889 R29 2.07775 -0.00014 -0.00000 -0.00026 -0.00026 2.07749 R30 2.61455 0.00048 0.00051 0.00080 0.00136 2.61591 R31 2.76872 0.00023 -0.00108 0.00290 0.00179 2.77051 R32 2.06082 0.00015 -0.00137 0.00222 0.00085 2.06166 R33 2.04640 -0.00018 -0.00066 0.00069 0.00003 2.04643 A1 1.88768 0.00009 -0.00086 0.00205 0.00119 1.88888 A2 1.88353 -0.00006 -0.00052 0.00056 0.00005 1.88358 A3 1.89366 0.00020 -0.00086 0.00266 0.00180 1.89547 A4 1.92403 0.00038 0.00104 0.00255 0.00330 1.92732 A5 2.24727 -0.00087 -0.00007 0.00305 0.00294 2.25020 A6 2.19369 0.00068 -0.00017 -0.00186 -0.00208 2.19162 A7 1.82842 0.00019 0.00039 -0.00058 -0.00018 1.82824 A8 2.00632 0.00007 0.00060 0.00072 0.00121 2.00754 A9 2.13970 -0.00019 0.00160 0.00191 0.00320 2.14290 A10 2.11947 0.00017 -0.00066 -0.00008 -0.00111 2.11836 A11 2.12027 0.00014 -0.00009 -0.00011 -0.00020 2.12007 A12 1.83558 0.00013 0.00001 -0.00015 -0.00014 1.83544 A13 1.88572 -0.00048 0.00002 -0.00213 -0.00210 1.88361 A14 1.94326 0.00026 -0.00183 0.00249 0.00066 1.94392 A15 1.93263 -0.00011 -0.00028 -0.00251 -0.00279 1.92983 A16 1.89062 0.00044 0.00041 0.00206 0.00245 1.89307 A17 1.93106 -0.00006 0.00103 -0.00036 0.00066 1.93173 A18 1.88052 -0.00002 0.00070 0.00059 0.00126 1.88178 A19 1.89393 -0.00066 -0.00069 0.00371 0.00310 1.89703 A20 1.83702 0.00000 0.00175 0.00034 0.00192 1.83895 A21 1.95108 -0.00009 -0.00151 -0.00298 -0.00446 1.94663 A22 1.99577 0.00021 -0.00102 0.00162 0.00066 1.99643 A23 1.88201 0.00053 0.00022 0.00026 0.00047 1.88248 A24 1.90526 -0.00003 0.00113 -0.00305 -0.00189 1.90337 A25 1.92464 -0.00090 0.00013 -0.00325 -0.00312 1.92153 A26 1.84920 -0.00000 -0.00086 -0.00137 -0.00230 1.84690 A27 1.86464 0.00024 -0.00035 0.00293 0.00261 1.86724 A28 1.97568 0.00049 0.00024 -0.00091 -0.00064 1.97504 A29 1.90919 0.00011 -0.00047 -0.00119 -0.00166 1.90753 A30 1.93664 0.00003 0.00124 0.00398 0.00523 1.94187 A31 2.00033 0.00018 -0.00098 0.00040 -0.00053 1.99980 A32 1.96988 0.00025 0.00034 -0.00054 -0.00014 1.96975 A33 1.94781 -0.00004 -0.00148 -0.00004 -0.00153 1.94628 A34 1.75790 -0.00003 0.00071 0.00106 0.00165 1.75956 A35 1.88523 -0.00014 0.00119 -0.00034 0.00084 1.88607 A36 1.89081 -0.00025 0.00057 -0.00050 0.00005 1.89086 A37 1.95300 0.00004 -0.00038 0.00140 0.00103 1.95403 A38 1.87677 0.00034 0.00017 -0.00090 -0.00074 1.87604 A39 1.95091 -0.00013 -0.00065 -0.00095 -0.00161 1.94930 A40 1.75729 -0.00020 0.00024 0.00185 0.00207 1.75937 A41 1.96418 0.00004 0.00045 -0.00229 -0.00180 1.96239 A42 1.95132 -0.00008 0.00020 0.00126 0.00149 1.95282 A43 2.26942 0.00055 0.00097 0.00210 0.00297 2.27239 A44 1.86988 -0.00038 -0.00028 -0.00067 -0.00097 1.86891 A45 2.14385 -0.00017 -0.00069 -0.00149 -0.00206 2.14179 A46 2.10889 0.00000 0.00005 0.00080 0.00084 2.10973 A47 2.19038 -0.00014 -0.00090 -0.00050 -0.00140 2.18898 A48 1.98390 0.00014 0.00085 -0.00028 0.00056 1.98446 A49 1.91493 0.00012 0.00002 0.00055 0.00056 1.91549 A50 2.27090 -0.00000 0.00035 -0.00107 -0.00079 2.27012 A51 2.09734 -0.00012 -0.00034 0.00055 0.00024 2.09758 A52 2.21388 -0.00006 -0.00044 0.00070 0.00035 2.21423 A53 1.98172 0.00011 0.00078 -0.00034 0.00040 1.98213 A54 2.08757 -0.00005 -0.00037 -0.00037 -0.00077 2.08680 A55 1.97597 -0.00006 -0.00017 0.00088 0.00073 1.97670 A56 2.10387 0.00013 0.00108 -0.00119 -0.00009 2.10378 A57 2.20307 -0.00007 -0.00102 0.00043 -0.00056 2.20251 D1 3.03853 0.00022 -0.00205 -0.00951 -0.01156 3.02698 D2 0.96449 -0.00017 -0.00148 -0.01216 -0.01363 0.95086 D3 -1.12733 -0.00023 -0.00092 -0.01286 -0.01378 -1.14111 D4 1.40425 -0.00016 0.00004 -0.00670 -0.00661 1.39765 D5 -2.87994 0.00010 0.00055 -0.00544 -0.00493 -2.88487 D6 -0.74561 -0.00008 0.00044 -0.00652 -0.00610 -0.75171 D7 -1.33052 0.00019 -0.00042 0.02216 0.02174 -1.30878 D8 3.03861 0.00022 -0.00061 0.01980 0.01920 3.05782 D9 0.89065 0.00017 -0.00057 0.01944 0.01886 0.90951 D10 -2.47167 0.00036 0.01434 0.00063 0.01496 -2.45672 D11 -0.32806 0.00026 0.01373 0.00475 0.01854 -0.30952 D12 1.73820 0.00018 0.01535 -0.00027 0.01508 1.75328 D13 2.01599 -0.00014 -0.01342 -0.00559 -0.01903 1.99697 D14 -0.12800 -0.00022 -0.01327 -0.00176 -0.01504 -0.14304 D15 -2.19401 -0.00036 -0.01411 -0.00709 -0.02120 -2.21520 D16 0.53321 0.00002 0.01014 -0.00378 0.00629 0.53950 D17 -1.51118 0.00033 0.00902 -0.00772 0.00135 -1.50983 D18 2.64958 -0.00016 0.00805 -0.00506 0.00300 2.65259 D19 -2.81390 0.00002 0.01078 0.00063 0.01134 -2.80255 D20 1.42490 0.00033 0.00966 -0.00331 0.00640 1.43130 D21 -0.69752 -0.00016 0.00869 -0.00065 0.00805 -0.68947 D22 -0.18539 0.00023 0.00518 -0.00147 0.00374 -0.18165 D23 2.96547 0.00029 0.00263 0.00667 0.00931 2.97478 D24 3.12845 0.00015 0.00474 -0.00495 -0.00023 3.12822 D25 -0.00388 0.00022 0.00218 0.00319 0.00534 0.00146 D26 -2.97415 0.00003 -0.00112 -0.00453 -0.00561 -2.97976 D27 0.19115 -0.00001 0.00069 -0.00971 -0.00903 0.18212 D28 0.00213 -0.00009 -0.00063 -0.00057 -0.00118 0.00095 D29 -3.11575 -0.00013 0.00118 -0.00574 -0.00459 -3.12035 D30 -3.10727 0.00008 -0.00046 0.00042 -0.00009 -3.10737 D31 0.02378 0.00001 0.00246 -0.00883 -0.00640 0.01738 D32 -0.16428 0.00037 0.00439 0.01448 0.01904 -0.14524 D33 2.96678 0.00030 0.00731 0.00523 0.01273 2.97951 D34 -0.04469 0.00000 0.00034 0.00318 0.00352 -0.04117 D35 3.10389 0.00011 0.00080 0.00460 0.00535 3.10924 D36 -2.99022 -0.00024 -0.00507 -0.01095 -0.01585 -3.00607 D37 0.15836 -0.00013 -0.00461 -0.00954 -0.01402 0.14434 D38 -3.14040 0.00024 0.00296 0.00108 0.00403 -3.13637 D39 0.00493 -0.00014 -0.00000 -0.00490 -0.00491 0.00002 D40 0.03035 0.00007 -0.00153 0.00375 0.00227 0.03262 D41 -3.11861 -0.00004 -0.00199 0.00226 0.00034 -3.11826 D42 -0.00308 0.00021 0.00259 0.00430 0.00687 0.00379 D43 -3.13882 0.00007 0.00100 -0.00130 -0.00037 -3.13918 D44 0.00056 -0.00008 -0.00120 -0.00228 -0.00347 -0.00291 D45 3.11683 -0.00003 -0.00299 0.00322 0.00019 3.11702 D46 0.82020 -0.00038 -0.00191 -0.00709 -0.00899 0.81121 D47 2.88829 -0.00068 -0.00277 -0.01167 -0.01445 2.87384 D48 -1.22557 -0.00021 -0.00132 -0.00804 -0.00936 -1.23493 D49 2.92743 -0.00010 -0.00386 -0.00416 -0.00801 2.91942 D50 -1.28767 -0.00040 -0.00472 -0.00873 -0.01347 -1.30114 D51 0.88165 0.00007 -0.00327 -0.00510 -0.00837 0.87328 D52 -1.29809 0.00010 -0.00222 -0.00242 -0.00462 -1.30271 D53 0.77000 -0.00020 -0.00308 -0.00699 -0.01008 0.75992 D54 2.93932 0.00027 -0.00163 -0.00336 -0.00498 2.93434 D55 2.76657 0.00010 -0.00840 -0.00595 -0.01438 2.75219 D56 0.64691 -0.00027 -0.00882 -0.00619 -0.01503 0.63188 D57 -1.33349 0.00007 -0.01009 -0.00598 -0.01611 -1.34959 D58 -1.43982 -0.00059 -0.00865 -0.00024 -0.00889 -1.44871 D59 2.72371 -0.00096 -0.00906 -0.00047 -0.00954 2.71417 D60 0.74331 -0.00062 -0.01034 -0.00027 -0.01061 0.73269 D61 0.66977 0.00022 -0.00819 -0.00106 -0.00923 0.66054 D62 -1.44989 -0.00016 -0.00860 -0.00129 -0.00988 -1.45976 D63 2.85290 0.00019 -0.00988 -0.00109 -0.01096 2.84194 D64 -1.46362 -0.00030 0.00708 -0.00244 0.00463 -1.45898 D65 0.52550 -0.00000 0.00726 -0.00196 0.00528 0.53078 D66 2.60556 -0.00019 0.00786 -0.00043 0.00742 2.61298 D67 2.70826 0.00052 0.00736 0.00305 0.01040 2.71865 D68 -1.58581 0.00082 0.00754 0.00352 0.01104 -1.57477 D69 0.49425 0.00063 0.00814 0.00505 0.01319 0.50743 D70 0.55397 -0.00000 0.00680 0.00224 0.00905 0.56301 D71 2.54309 0.00029 0.00698 0.00272 0.00969 2.55278 D72 -1.66004 0.00010 0.00759 0.00425 0.01183 -1.64821 D73 -0.78673 0.00000 0.00105 0.00536 0.00641 -0.78032 D74 -2.83286 -0.00008 0.00128 0.00330 0.00459 -2.82827 D75 1.36098 0.00002 0.00047 0.00436 0.00484 1.36583 D76 1.35431 0.00032 0.00050 0.00623 0.00673 1.36105 D77 -0.69182 0.00023 0.00074 0.00417 0.00492 -0.68690 D78 -2.78116 0.00034 -0.00007 0.00522 0.00517 -2.77599 D79 -2.95272 0.00006 0.00228 0.00615 0.00842 -2.94430 D80 1.28433 -0.00002 0.00252 0.00409 0.00661 1.29094 D81 -0.80501 0.00008 0.00171 0.00515 0.00686 -0.79815 D82 0.00444 -0.00027 -0.00301 -0.00475 -0.00774 -0.00329 D83 3.14086 -0.00014 -0.00158 0.00021 -0.00134 3.13952 D84 -3.12871 -0.00022 -0.00535 0.00265 -0.00272 -3.13142 D85 0.00771 -0.00009 -0.00392 0.00760 0.00368 0.01139 D86 -0.02482 -0.00009 0.00120 -0.00071 0.00050 -0.02432 D87 3.12315 -0.00025 -0.00054 -0.00682 -0.00738 3.11577 D88 3.11283 0.00031 0.00433 0.00559 0.00992 3.12275 D89 -0.02239 0.00015 0.00258 -0.00051 0.00205 -0.02034 Item Value Threshold Converged? Maximum Force 0.000959 0.002500 YES RMS Force 0.000291 0.001667 YES Maximum Displacement 0.069568 0.010000 NO RMS Displacement 0.012789 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.587356 0.000000 3 O 4.839135 2.700141 0.000000 4 O 2.686006 3.603548 3.055458 0.000000 5 O 7.079804 7.186578 8.829901 6.452055 0.000000 6 N 4.361408 3.226660 4.315089 2.331312 4.606087 7 N 3.027838 5.059303 5.654574 2.862913 4.080939 8 N 5.113262 6.811703 7.906124 5.196590 2.306262 9 N 6.253773 4.607735 6.359784 4.559921 3.063312 10 C 1.425492 4.537518 3.770708 2.437057 7.424495 11 C 3.899391 2.481619 2.886810 1.416189 6.018408 12 C 2.389629 3.651113 2.454393 1.444036 7.538316 13 C 4.186525 1.403274 2.379810 2.355998 6.675801 14 C 3.769428 2.449694 1.414348 2.385577 7.930959 15 C 4.031657 4.303943 5.349812 2.855726 3.607572 16 C 5.871951 6.330180 7.773555 5.291078 1.217662 17 C 5.341733 5.006019 6.473529 4.182825 2.387756 18 C 3.837928 6.276575 7.014480 4.217498 3.469344 19 C 5.744674 3.526084 5.144940 3.653274 4.273728 20 H 0.969950 6.294961 5.644197 3.622045 7.331587 21 H 5.988436 0.970309 3.651571 4.059879 6.574344 22 H 5.012681 3.598480 0.969363 3.616129 9.664193 23 H 2.047382 5.042444 5.152864 2.291891 5.093444 24 H 2.094251 5.110052 3.993402 3.364784 8.470076 25 H 2.084820 4.194395 4.089817 2.825840 6.863598 26 H 4.753424 2.606933 2.745060 2.085291 6.629674 27 H 2.722200 4.433472 2.570477 2.051767 8.408269 28 H 3.921962 2.076452 3.315648 2.728375 6.156762 29 H 4.053140 2.894488 2.087613 3.311355 8.488384 30 H 3.586535 6.990429 7.451742 4.640261 4.361195 31 H 6.450797 3.298143 4.981712 4.094071 5.194593 6 7 8 9 10 6 N 0.000000 7 N 2.489798 0.000000 8 N 4.097802 2.385210 0.000000 9 N 2.255498 3.571029 3.769486 0.000000 10 C 4.155786 3.488419 5.699813 6.186692 0.000000 11 C 1.452820 3.179018 5.241613 3.636467 3.386277 12 C 3.507390 3.747273 6.117155 5.733889 1.528739 13 C 2.519890 3.905500 5.902462 4.385376 3.192985 14 C 3.684526 4.596801 6.836334 5.776126 2.566046 15 C 1.374182 1.370793 2.739714 2.263926 4.153375 16 C 3.610622 2.864535 1.430957 2.583744 6.231044 17 C 2.218571 2.417942 2.425619 1.383708 5.484960 18 C 3.654403 1.378765 1.287638 4.069736 4.516146 19 C 1.394980 3.546032 4.500002 1.305183 5.502022 20 H 5.110326 3.443056 5.225389 6.850975 1.958996 21 H 3.099268 4.983080 6.447965 4.027547 5.034423 22 H 5.174000 6.285054 8.600281 7.278040 3.939646 23 H 2.820154 1.020549 3.285650 4.366741 2.660620 24 H 5.193542 4.555566 6.698454 7.243066 1.100211 25 H 3.934451 3.221751 5.236541 5.752404 1.100785 26 H 2.071380 4.116766 6.077171 3.957433 4.247387 27 H 4.323887 4.543081 6.925333 6.575710 2.154990 28 H 2.639246 3.441922 5.277780 4.273427 2.951889 29 H 4.530480 5.165685 7.322426 6.510713 2.664255 30 H 4.539861 2.072220 2.057795 5.153911 4.488602 31 H 2.157274 4.539353 5.579257 2.132029 6.064834 11 12 13 14 15 11 C 0.000000 12 C 2.349116 0.000000 13 C 1.544659 2.374116 0.000000 14 C 2.373579 1.545596 1.535511 0.000000 15 C 2.551062 3.976866 3.415435 4.467738 0.000000 16 C 4.969580 6.359185 5.666684 6.836805 2.471096 17 C 3.637779 5.325787 4.413696 5.658199 1.384280 18 C 4.528682 5.027590 5.184412 5.903735 2.319258 19 C 2.532683 4.799535 3.353329 4.711012 2.193282 20 H 4.760033 3.234801 4.909100 4.498089 4.603280 21 H 2.806190 4.306898 1.936137 3.265519 4.080399 22 H 3.727018 2.741086 3.231841 1.953137 6.129423 23 H 3.036712 2.998902 3.739482 4.091160 2.106037 24 H 4.294631 2.147774 3.882751 2.914456 5.245089 25 H 3.390438 2.176538 2.916681 2.708470 3.817336 26 H 1.096687 2.961079 2.166747 2.793305 3.352443 27 H 3.103202 1.095546 3.294628 2.194790 4.832407 28 H 2.156388 2.689678 1.100100 2.151968 3.118677 29 H 3.351054 2.212344 2.196591 1.099362 5.166353 30 H 5.208643 5.251650 5.792973 6.287702 3.280370 31 H 2.807915 5.152125 3.501158 4.823469 3.222079 16 17 18 19 20 16 C 0.000000 17 C 1.466090 0.000000 18 C 2.372662 2.703558 0.000000 19 C 3.577027 2.136097 4.438559 0.000000 20 H 6.157625 5.825272 3.957001 6.463325 0.000000 21 H 5.826040 4.539671 6.082531 3.097945 6.646788 22 H 8.573572 7.317076 7.627060 6.075284 5.766322 23 H 3.877804 3.346941 2.099428 4.090670 2.576479 24 H 7.285291 6.565156 5.501017 6.516894 2.310431 25 H 5.718012 5.032766 4.160690 5.182436 2.365523 26 H 5.662485 4.255159 5.441737 2.704153 5.666989 27 H 7.219073 6.191170 5.788207 5.591920 3.556899 28 H 5.148986 4.072327 4.581228 3.508956 4.483818 29 H 7.407488 6.326789 6.374646 5.528966 4.598714 30 H 3.365410 3.793107 1.090985 5.453056 3.470830 31 H 4.605774 3.193980 5.503597 1.082924 7.230661 21 22 23 24 25 21 H 0.000000 22 H 4.560371 0.000000 23 H 5.158493 5.667495 0.000000 24 H 5.698633 3.913836 3.711629 0.000000 25 H 4.531466 4.413636 2.650853 1.778584 0.000000 26 H 3.016903 3.603378 3.977580 5.058265 4.382534 27 H 5.182666 2.529302 3.693519 2.405395 3.067554 28 H 2.225194 4.056191 3.380769 3.685863 2.321444 29 H 3.656740 2.295863 4.649865 2.674250 2.635533 30 H 6.885705 7.957463 2.353653 5.353973 4.226074 31 H 2.890964 5.932577 4.972124 7.010819 5.802368 26 27 28 29 30 26 H 0.000000 27 H 3.434145 0.000000 28 H 3.045452 3.753166 0.000000 29 H 3.850119 2.795805 2.427913 0.000000 30 H 6.151901 5.913784 5.155737 6.665433 0.000000 31 H 2.586687 5.861188 3.903936 5.669695 6.499608 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.308907 3.024661 -0.201962 2 8 0 -2.120640 -2.351539 1.084936 3 8 0 -3.993560 -0.999936 -0.313670 4 8 0 -1.417047 0.474258 -1.037652 5 8 0 4.793500 -0.512981 0.405774 6 7 0 0.315026 -1.008124 -0.550332 7 7 0 1.172747 1.291398 -0.131274 8 7 0 3.511816 1.402521 0.322196 9 7 0 2.269761 -2.103188 -0.291262 10 6 0 -2.132240 2.157054 0.573541 11 6 0 -1.127195 -0.847879 -0.621084 12 6 0 -2.557750 0.990659 -0.318372 13 6 0 -1.855098 -1.020011 0.730396 14 6 0 -3.131146 -0.204581 0.476288 15 6 0 1.274488 -0.070115 -0.253771 16 6 0 3.698306 -0.012821 0.223865 17 6 0 2.471486 -0.747881 -0.098655 18 6 0 2.357722 1.942923 0.137691 19 6 0 0.997577 -2.224700 -0.556376 20 1 0 -1.122222 3.817136 0.325233 21 1 0 -1.306391 -2.730895 1.451798 22 1 0 -4.835301 -0.531154 -0.420343 23 1 0 0.327339 1.806773 -0.378650 24 1 0 -3.037097 2.673196 0.927515 25 1 0 -1.585548 1.791961 1.456469 26 1 0 -1.513295 -1.587838 -1.332499 27 1 0 -3.272532 1.349504 -1.067062 28 1 0 -1.264570 -0.506700 1.503706 29 1 0 -3.611881 0.107250 1.414505 30 1 0 2.255188 3.027369 0.198608 31 1 0 0.477200 -3.146443 -0.785118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6903942 0.2778941 0.2124172 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.6232092064 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.349018425 A.U. after 11 cycles Convg = 0.9247D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000633832 RMS 0.000166004 Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 9.54D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00323 0.00618 0.00630 0.00981 0.01326 Eigenvalues --- 0.01372 0.01547 0.01781 0.02154 0.02312 Eigenvalues --- 0.02359 0.02435 0.02444 0.02797 0.02855 Eigenvalues --- 0.03049 0.03233 0.03763 0.03926 0.04268 Eigenvalues --- 0.04890 0.05341 0.05595 0.05632 0.05853 Eigenvalues --- 0.05894 0.05994 0.06275 0.07199 0.07750 Eigenvalues --- 0.07815 0.08630 0.09925 0.11328 0.12776 Eigenvalues --- 0.13805 0.15253 0.15583 0.15997 0.16017 Eigenvalues --- 0.16032 0.16070 0.17025 0.17530 0.20258 Eigenvalues --- 0.21235 0.22855 0.23048 0.23632 0.24317 Eigenvalues --- 0.24849 0.24948 0.25069 0.25711 0.27339 Eigenvalues --- 0.28277 0.28887 0.33866 0.34081 0.34318 Eigenvalues --- 0.34441 0.34510 0.34703 0.35474 0.37826 Eigenvalues --- 0.39405 0.39816 0.40310 0.41386 0.41819 Eigenvalues --- 0.44335 0.45232 0.46844 0.48823 0.50937 Eigenvalues --- 0.51111 0.51311 0.51910 0.52193 0.54192 Eigenvalues --- 0.55508 0.57078 0.60068 0.61346 0.66925 Eigenvalues --- 0.68589 0.986891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.128 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.80702 0.23524 -0.05717 0.04471 -0.00055 DIIS coeff's: -0.01030 -0.01896 Cosine: 0.551 > 0.500 Length: 1.490 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.00916820 RMS(Int)= 0.00003614 Iteration 2 RMS(Cart)= 0.00003986 RMS(Int)= 0.00002656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69379 0.00015 0.00027 0.00031 0.00058 2.69437 R2 1.83294 0.00007 0.00002 0.00007 0.00010 1.83304 R3 2.65180 -0.00019 0.00014 -0.00042 -0.00028 2.65152 R4 1.83362 0.00001 0.00000 0.00002 0.00003 1.83365 R5 2.67273 0.00015 0.00016 -0.00018 -0.00002 2.67271 R6 1.83183 0.00001 -0.00002 0.00008 0.00006 1.83189 R7 2.67621 -0.00045 -0.00022 -0.00031 -0.00054 2.67567 R8 2.72883 -0.00018 -0.00021 -0.00011 -0.00032 2.72851 R9 2.30105 0.00003 0.00001 0.00016 0.00017 2.30122 R10 2.74543 -0.00055 -0.00027 -0.00010 -0.00037 2.74506 R11 2.59683 -0.00005 -0.00056 0.00102 0.00047 2.59729 R12 2.63613 -0.00001 -0.00030 0.00032 0.00003 2.63616 R13 2.59042 0.00015 -0.00014 0.00030 0.00017 2.59060 R14 2.60549 -0.00016 -0.00012 -0.00037 -0.00047 2.60502 R15 1.92856 0.00009 0.00004 0.00030 0.00035 1.92890 R16 2.70412 0.00038 -0.00032 0.00009 -0.00024 2.70387 R17 2.43328 0.00009 0.00003 0.00022 0.00025 2.43353 R18 2.61483 0.00003 -0.00018 0.00018 -0.00001 2.61482 R19 2.46644 0.00013 0.00011 0.00000 0.00011 2.46655 R20 2.88890 0.00063 0.00038 0.00163 0.00201 2.89090 R21 2.07910 -0.00004 -0.00008 -0.00008 -0.00017 2.07893 R22 2.08018 -0.00001 0.00002 -0.00020 -0.00019 2.07999 R23 2.91898 0.00014 -0.00017 0.00082 0.00065 2.91963 R24 2.07244 0.00001 0.00001 -0.00001 -0.00001 2.07243 R25 2.92075 -0.00014 -0.00037 -0.00050 -0.00086 2.91990 R26 2.07028 -0.00004 -0.00006 -0.00006 -0.00011 2.07017 R27 2.90170 -0.00027 0.00005 -0.00068 -0.00062 2.90107 R28 2.07889 0.00013 -0.00008 0.00031 0.00023 2.07912 R29 2.07749 0.00008 0.00013 -0.00000 0.00013 2.07763 R30 2.61591 0.00000 -0.00025 0.00050 0.00025 2.61616 R31 2.77051 -0.00025 -0.00027 0.00028 -0.00001 2.77050 R32 2.06166 -0.00014 -0.00032 0.00032 -0.00001 2.06166 R33 2.04643 -0.00017 -0.00000 -0.00024 -0.00024 2.04618 A1 1.88888 -0.00009 -0.00032 0.00018 -0.00014 1.88874 A2 1.88358 -0.00014 -0.00026 -0.00030 -0.00056 1.88302 A3 1.89547 -0.00014 -0.00057 0.00026 -0.00031 1.89516 A4 1.92732 -0.00019 -0.00034 0.00043 -0.00002 1.92731 A5 2.25020 -0.00044 -0.00101 0.00128 0.00023 2.25044 A6 2.19162 0.00026 0.00110 -0.00138 -0.00031 2.19130 A7 1.82824 0.00019 0.00019 0.00016 0.00032 1.82856 A8 2.00754 -0.00004 -0.00019 0.00045 0.00018 2.00772 A9 2.14290 -0.00014 0.00078 -0.00031 0.00036 2.14326 A10 2.11836 0.00017 -0.00029 0.00091 0.00047 2.11882 A11 2.12007 -0.00003 0.00006 -0.00025 -0.00019 2.11988 A12 1.83544 -0.00003 0.00004 -0.00011 -0.00009 1.83535 A13 1.88361 0.00044 0.00034 0.00101 0.00136 1.88497 A14 1.94392 -0.00030 -0.00021 -0.00201 -0.00223 1.94169 A15 1.92983 -0.00009 -0.00002 -0.00010 -0.00012 1.92971 A16 1.89307 0.00019 -0.00014 0.00178 0.00164 1.89471 A17 1.93173 -0.00025 0.00025 -0.00074 -0.00050 1.93123 A18 1.88178 0.00001 -0.00020 0.00006 -0.00014 1.88163 A19 1.89703 -0.00059 -0.00109 -0.00083 -0.00190 1.89513 A20 1.83895 0.00005 0.00023 -0.00031 -0.00013 1.83882 A21 1.94663 0.00022 0.00105 -0.00097 0.00010 1.94672 A22 1.99643 0.00021 -0.00055 0.00038 -0.00015 1.99628 A23 1.88248 0.00015 0.00007 0.00098 0.00102 1.88350 A24 1.90337 -0.00003 0.00036 0.00065 0.00101 1.90438 A25 1.92153 0.00001 0.00114 -0.00034 0.00082 1.92235 A26 1.84690 0.00024 0.00044 -0.00090 -0.00049 1.84641 A27 1.86724 -0.00020 -0.00133 0.00050 -0.00083 1.86642 A28 1.97504 -0.00028 -0.00030 -0.00003 -0.00032 1.97472 A29 1.90753 0.00025 0.00033 -0.00005 0.00028 1.90780 A30 1.94187 -0.00003 -0.00033 0.00082 0.00050 1.94236 A31 1.99980 0.00005 -0.00047 0.00090 0.00045 2.00025 A32 1.96975 -0.00001 0.00018 -0.00061 -0.00041 1.96934 A33 1.94628 -0.00001 -0.00012 -0.00014 -0.00026 1.94602 A34 1.75956 -0.00003 0.00017 -0.00043 -0.00031 1.75925 A35 1.88607 0.00004 0.00036 0.00028 0.00063 1.88670 A36 1.89086 -0.00005 -0.00005 -0.00003 -0.00008 1.89078 A37 1.95403 0.00011 -0.00019 0.00080 0.00061 1.95464 A38 1.87604 0.00019 0.00050 -0.00002 0.00049 1.87653 A39 1.94930 -0.00003 0.00059 -0.00020 0.00039 1.94969 A40 1.75937 -0.00025 -0.00081 -0.00031 -0.00115 1.75821 A41 1.96239 0.00000 0.00036 -0.00083 -0.00045 1.96193 A42 1.95282 -0.00003 -0.00059 0.00061 0.00002 1.95284 A43 2.27239 -0.00001 -0.00041 0.00123 0.00082 2.27321 A44 1.86891 -0.00013 0.00011 -0.00067 -0.00057 1.86834 A45 2.14179 0.00014 0.00031 -0.00059 -0.00026 2.14152 A46 2.10973 -0.00001 0.00001 0.00020 0.00022 2.10995 A47 2.18898 -0.00002 -0.00007 -0.00032 -0.00038 2.18860 A48 1.98446 0.00003 0.00006 0.00014 0.00018 1.98464 A49 1.91549 0.00010 -0.00009 0.00051 0.00042 1.91591 A50 2.27012 -0.00003 0.00024 -0.00062 -0.00038 2.26974 A51 2.09758 -0.00008 -0.00015 0.00011 -0.00004 2.09754 A52 2.21423 -0.00003 -0.00002 0.00013 0.00014 2.21437 A53 1.98213 0.00004 -0.00001 0.00018 0.00015 1.98228 A54 2.08680 -0.00002 0.00005 -0.00032 -0.00029 2.08651 A55 1.97670 -0.00013 -0.00019 0.00012 -0.00008 1.97662 A56 2.10378 0.00012 0.00020 0.00008 0.00026 2.10404 A57 2.20251 0.00001 0.00004 -0.00021 -0.00019 2.20232 D1 3.02698 0.00003 0.00026 -0.00835 -0.00809 3.01889 D2 0.95086 -0.00030 0.00035 -0.00999 -0.00964 0.94122 D3 -1.14111 -0.00005 0.00077 -0.00868 -0.00791 -1.14902 D4 1.39765 0.00001 0.00051 -0.00206 -0.00153 1.39611 D5 -2.88487 0.00001 0.00053 -0.00243 -0.00191 -2.88678 D6 -0.75171 -0.00007 0.00050 -0.00301 -0.00251 -0.75423 D7 -1.30878 0.00010 -0.00298 0.01630 0.01330 -1.29548 D8 3.05782 0.00023 -0.00221 0.01629 0.01410 3.07192 D9 0.90951 0.00016 -0.00218 0.01567 0.01349 0.92300 D10 -2.45672 0.00003 0.00276 0.00364 0.00639 -2.45032 D11 -0.30952 -0.00002 0.00162 0.00346 0.00509 -0.30443 D12 1.75328 0.00010 0.00274 0.00355 0.00628 1.75956 D13 1.99697 -0.00029 -0.00172 -0.00553 -0.00725 1.98972 D14 -0.14304 -0.00011 -0.00227 -0.00475 -0.00703 -0.15007 D15 -2.21520 -0.00010 -0.00146 -0.00549 -0.00695 -2.22215 D16 0.53950 -0.00030 0.00004 -0.00696 -0.00695 0.53255 D17 -1.50983 -0.00009 0.00083 -0.00623 -0.00539 -1.51522 D18 2.65259 -0.00029 0.00071 -0.00803 -0.00733 2.64526 D19 -2.80255 -0.00025 0.00138 -0.00645 -0.00508 -2.80764 D20 1.43130 -0.00003 0.00217 -0.00573 -0.00352 1.42778 D21 -0.68947 -0.00024 0.00206 -0.00753 -0.00547 -0.69493 D22 -0.18165 -0.00009 0.00002 -0.00049 -0.00047 -0.18212 D23 2.97478 -0.00010 -0.00152 0.00192 0.00039 2.97516 D24 3.12822 -0.00016 -0.00125 -0.00074 -0.00197 3.12625 D25 0.00146 -0.00017 -0.00278 0.00167 -0.00112 0.00034 D26 -2.97976 0.00014 0.00098 -0.00290 -0.00192 -2.98168 D27 0.18212 0.00005 0.00061 -0.00236 -0.00176 0.18037 D28 0.00095 0.00011 0.00192 -0.00234 -0.00041 0.00054 D29 -3.12035 0.00003 0.00154 -0.00180 -0.00025 -3.12060 D30 -3.10737 -0.00002 -0.00193 0.00174 -0.00021 -3.10758 D31 0.01738 -0.00001 -0.00018 -0.00100 -0.00119 0.01619 D32 -0.14524 -0.00000 -0.00227 0.00832 0.00615 -0.13909 D33 2.97951 0.00001 -0.00052 0.00558 0.00518 2.98469 D34 -0.04117 0.00001 0.00056 0.00059 0.00114 -0.04003 D35 3.10924 -0.00001 -0.00058 0.00170 0.00109 3.11033 D36 -3.00607 0.00003 0.00053 -0.00575 -0.00511 -3.01118 D37 0.14434 -0.00000 -0.00060 -0.00464 -0.00516 0.13918 D38 -3.13637 -0.00014 -0.00141 -0.00137 -0.00279 -3.13916 D39 0.00002 0.00010 0.00092 0.00109 0.00199 0.00201 D40 0.03262 -0.00006 -0.00097 -0.00072 -0.00168 0.03094 D41 -3.11826 -0.00003 0.00022 -0.00189 -0.00162 -3.11988 D42 0.00379 -0.00010 -0.00163 -0.00080 -0.00243 0.00136 D43 -3.13918 0.00001 -0.00029 -0.00075 -0.00107 -3.14025 D44 -0.00291 -0.00001 -0.00020 0.00195 0.00175 -0.00117 D45 3.11702 0.00008 0.00021 0.00137 0.00158 3.11860 D46 0.81121 -0.00012 -0.00047 0.00902 0.00856 0.81977 D47 2.87384 0.00001 0.00068 0.00763 0.00829 2.88213 D48 -1.23493 -0.00004 0.00027 0.00865 0.00892 -1.22601 D49 2.91942 -0.00012 -0.00061 0.00822 0.00762 2.92704 D50 -1.30114 0.00002 0.00054 0.00683 0.00735 -1.29379 D51 0.87328 -0.00003 0.00013 0.00785 0.00798 0.88126 D52 -1.30271 -0.00014 -0.00081 0.00895 0.00815 -1.29456 D53 0.75992 -0.00001 0.00034 0.00755 0.00788 0.76780 D54 2.93434 -0.00006 -0.00006 0.00857 0.00851 2.94285 D55 2.75219 0.00021 -0.00017 -0.00124 -0.00143 2.75076 D56 0.63188 0.00021 -0.00026 -0.00068 -0.00095 0.63093 D57 -1.34959 0.00026 -0.00038 -0.00056 -0.00095 -1.35054 D58 -1.44871 -0.00038 -0.00168 -0.00226 -0.00395 -1.45266 D59 2.71417 -0.00037 -0.00177 -0.00170 -0.00348 2.71069 D60 0.73269 -0.00032 -0.00189 -0.00158 -0.00347 0.72922 D61 0.66054 -0.00007 -0.00173 -0.00027 -0.00199 0.65855 D62 -1.45976 -0.00007 -0.00181 0.00029 -0.00152 -1.46128 D63 2.84194 -0.00002 -0.00193 0.00041 -0.00152 2.84043 D64 -1.45898 0.00008 0.00173 0.00417 0.00591 -1.45308 D65 0.53078 0.00021 0.00180 0.00429 0.00609 0.53687 D66 2.61298 0.00003 0.00079 0.00446 0.00525 2.61823 D67 2.71865 0.00007 0.00019 0.00521 0.00540 2.72406 D68 -1.57477 0.00020 0.00027 0.00533 0.00559 -1.56918 D69 0.50743 0.00002 -0.00074 0.00549 0.00475 0.51218 D70 0.56301 -0.00003 0.00023 0.00466 0.00489 0.56791 D71 2.55278 0.00010 0.00030 0.00478 0.00508 2.55786 D72 -1.64821 -0.00008 -0.00070 0.00495 0.00424 -1.64397 D73 -0.78032 -0.00007 -0.00077 -0.00204 -0.00281 -0.78313 D74 -2.82827 -0.00015 -0.00038 -0.00278 -0.00315 -2.83142 D75 1.36583 0.00000 -0.00007 -0.00191 -0.00198 1.36385 D76 1.36105 -0.00003 -0.00115 -0.00153 -0.00267 1.35838 D77 -0.68690 -0.00011 -0.00076 -0.00227 -0.00301 -0.68991 D78 -2.77599 0.00005 -0.00044 -0.00140 -0.00184 -2.77783 D79 -2.94430 -0.00002 -0.00071 -0.00142 -0.00213 -2.94643 D80 1.29094 -0.00009 -0.00032 -0.00216 -0.00247 1.28847 D81 -0.79815 0.00006 -0.00001 -0.00129 -0.00130 -0.79945 D82 -0.00329 0.00017 0.00284 -0.00061 0.00223 -0.00106 D83 3.13952 0.00007 0.00165 -0.00065 0.00102 3.14054 D84 -3.13142 0.00016 0.00144 0.00156 0.00300 -3.12843 D85 0.01139 0.00007 0.00025 0.00152 0.00179 0.01318 D86 -0.02432 0.00004 0.00043 0.00107 0.00151 -0.02281 D87 3.11577 0.00016 0.00189 0.00112 0.00299 3.11876 D88 3.12275 -0.00022 -0.00203 -0.00151 -0.00354 3.11922 D89 -0.02034 -0.00010 -0.00057 -0.00147 -0.00205 -0.02239 Item Value Threshold Converged? Maximum Force 0.000634 0.002500 YES RMS Force 0.000166 0.001667 YES Maximum Displacement 0.041029 0.010000 NO RMS Displacement 0.009173 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.589082 0.000000 3 O 4.841411 2.701151 0.000000 4 O 2.693841 3.603263 3.051527 0.000000 5 O 7.068644 7.192816 8.828928 6.448318 0.000000 6 N 4.361247 3.229023 4.313711 2.329332 4.605766 7 N 3.019346 5.067917 5.652417 2.858479 4.080910 8 N 5.100871 6.820209 7.904381 5.192588 2.306364 9 N 6.249159 4.611270 6.360237 4.557795 3.062568 10 C 1.425797 4.532400 3.772585 2.438501 7.407737 11 C 3.904418 2.482148 2.885002 1.415902 6.018176 12 C 2.391922 3.649828 2.454503 1.443867 7.530437 13 C 4.188514 1.403125 2.379954 2.355939 6.677415 14 C 3.771767 2.448960 1.414336 2.384631 7.929550 15 C 4.025776 4.309727 5.347801 2.851669 3.607644 16 C 5.861066 6.336259 7.771970 5.287312 1.217753 17 C 5.334179 5.010983 6.472264 4.179394 2.387598 18 C 3.825828 6.285505 7.012129 4.213174 3.469465 19 C 5.743601 3.526887 5.145279 3.652173 4.273164 20 H 0.970003 6.296359 5.645576 3.630541 7.322807 21 H 5.989373 0.970324 3.652173 4.059138 6.582109 22 H 5.007627 3.602966 0.969396 3.604473 9.658243 23 H 2.041510 5.049065 5.148836 2.287926 5.094022 24 H 2.092895 5.101113 3.996314 3.367299 8.450458 25 H 2.084923 4.186911 4.092945 2.823107 6.839745 26 H 4.760408 2.608057 2.744879 2.085106 6.629575 27 H 2.720513 4.434725 2.572585 2.050967 8.399645 28 H 3.921732 2.076234 3.315965 2.729391 6.158093 29 H 4.054451 2.892905 2.087926 3.311518 8.488043 30 H 3.573570 7.000175 7.449214 4.636318 4.361227 31 H 6.452140 3.295138 4.983229 4.094420 5.193708 6 7 8 9 10 6 N 0.000000 7 N 2.490578 0.000000 8 N 4.098139 2.385185 0.000000 9 N 2.255501 3.571370 3.769357 0.000000 10 C 4.146790 3.478001 5.685396 6.173389 0.000000 11 C 1.452624 3.180350 5.242320 3.636307 3.383651 12 C 3.503539 3.740213 6.109140 5.729018 1.529801 13 C 2.519893 3.911756 5.907007 4.385017 3.188047 14 C 3.683196 4.597957 6.836375 5.774800 2.566284 15 C 1.374429 1.370884 2.739923 2.264364 4.140792 16 C 3.610561 2.864363 1.430828 2.583511 6.214690 17 C 2.218412 2.417964 2.425651 1.383705 5.470113 18 C 3.654814 1.378515 1.287770 4.069720 4.504048 19 C 1.394997 3.546693 4.500161 1.305240 5.491448 20 H 5.111939 3.440754 5.217109 6.847793 1.959210 21 H 3.100975 4.993907 6.459027 4.030419 5.027530 22 H 5.167963 6.275558 8.591868 7.274963 3.939153 23 H 2.821351 1.020732 3.286169 4.367655 2.653603 24 H 5.184205 4.544371 6.681592 7.228319 1.100124 25 H 3.917583 3.210473 5.219109 5.729385 1.100685 26 H 2.071956 4.115895 6.076608 3.958834 4.247929 27 H 4.321983 4.531404 6.913487 6.573390 2.156080 28 H 2.638720 3.452350 5.284626 4.270943 2.943245 29 H 4.529560 5.169912 7.324966 6.509196 2.664826 30 H 4.540494 2.072097 2.057739 5.153925 4.479317 31 H 2.157339 4.540036 5.579263 2.131869 6.056198 11 12 13 14 15 11 C 0.000000 12 C 2.348728 0.000000 13 C 1.545001 2.372382 0.000000 14 C 2.373288 1.545143 1.535182 0.000000 15 C 2.551246 3.970051 3.418074 4.466763 0.000000 16 C 4.969554 6.351147 5.668483 6.835244 2.471179 17 C 3.637560 5.318851 4.414656 5.656535 1.384413 18 C 4.529616 5.019752 5.190191 5.904467 2.319256 19 C 2.532318 4.796302 3.351359 4.709370 2.193763 20 H 4.765843 3.236439 4.911213 4.499749 4.600869 21 H 2.805641 4.304771 1.935641 3.264834 4.087470 22 H 3.720738 2.734963 3.232210 1.952945 6.121560 23 H 3.038166 2.991770 3.744970 4.091505 2.106473 24 H 4.291917 2.149857 3.874628 2.912426 5.231776 25 H 3.382278 2.177039 2.909481 2.711253 3.798507 26 H 1.096684 2.963645 2.167793 2.794595 3.352086 27 H 3.104787 1.095486 3.294576 2.194699 4.824855 28 H 2.157248 2.686475 1.100222 2.151711 3.122515 29 H 3.351255 2.211674 2.196369 1.099432 5.166860 30 H 5.210009 5.244300 5.799961 6.289389 3.280437 31 H 2.807533 5.150946 3.497125 4.821729 3.222479 16 17 18 19 20 16 C 0.000000 17 C 1.466087 0.000000 18 C 2.372537 2.703501 0.000000 19 C 3.576929 2.136067 4.438829 0.000000 20 H 6.149555 5.820252 3.950670 6.463213 0.000000 21 H 5.833797 4.545572 6.094166 3.096497 6.647934 22 H 8.566491 7.310865 7.617287 6.072511 5.760900 23 H 3.878306 3.347555 2.099620 4.091852 2.578802 24 H 7.266519 6.548727 5.487085 6.505484 2.305458 25 H 5.694914 5.009797 4.148330 5.162017 2.368449 26 H 5.662451 4.255392 5.440644 2.706196 5.674287 27 H 7.209914 6.184626 5.774978 5.592409 3.553715 28 H 5.150916 4.072754 4.590837 3.504541 4.484201 29 H 7.407098 6.325860 6.378623 5.526653 4.599059 30 H 3.365205 3.793064 1.090981 5.453464 3.464736 31 H 4.605486 3.193806 5.503805 1.082794 7.232116 21 22 23 24 25 21 H 0.000000 22 H 4.564389 0.000000 23 H 5.167103 5.655067 0.000000 24 H 5.687480 3.917065 3.704133 0.000000 25 H 4.520975 4.418336 2.646256 1.778339 0.000000 26 H 3.016040 3.598369 3.976519 5.060077 4.377073 27 H 5.182948 2.521208 3.680056 2.410820 3.068693 28 H 2.225134 4.057153 3.390864 3.671968 2.309857 29 H 3.655960 2.300359 4.653351 2.669213 2.643335 30 H 6.898420 7.946780 2.353782 5.342534 4.220405 31 H 2.883031 5.932369 4.973411 7.001545 5.783228 26 27 28 29 30 26 H 0.000000 27 H 3.440205 0.000000 28 H 3.046520 3.750621 0.000000 29 H 3.851352 2.793897 2.428042 0.000000 30 H 6.150666 5.898809 5.167543 6.671173 0.000000 31 H 2.590183 5.865549 3.896741 5.666281 6.500005 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.295023 3.027965 -0.189342 2 8 0 -2.133031 -2.349828 1.081453 3 8 0 -3.995865 -0.987876 -0.322524 4 8 0 -1.414745 0.474149 -1.038150 5 8 0 4.790184 -0.518586 0.408964 6 7 0 0.311886 -1.010555 -0.548061 7 7 0 1.173866 1.290503 -0.141736 8 7 0 3.512486 1.399194 0.314498 9 7 0 2.264987 -2.107160 -0.283230 10 6 0 -2.116025 2.155076 0.583262 11 6 0 -1.129819 -0.848888 -0.622014 12 6 0 -2.550681 0.996054 -0.315644 13 6 0 -1.860755 -1.019417 0.728424 14 6 0 -3.132654 -0.198654 0.472675 15 6 0 1.272513 -0.072074 -0.255652 16 6 0 3.695716 -0.017079 0.225791 17 6 0 2.468084 -0.751406 -0.095292 18 6 0 2.359576 1.940879 0.125483 19 6 0 0.992595 -2.228197 -0.547841 20 1 0 -1.109658 3.818553 0.341237 21 1 0 -1.320473 -2.733233 1.447893 22 1 0 -4.830600 -0.509379 -0.440792 23 1 0 0.328368 1.806249 -0.388785 24 1 0 -3.016070 2.672480 0.947247 25 1 0 -1.565090 1.781104 1.459689 26 1 0 -1.515971 -1.587222 -1.335080 27 1 0 -3.262353 1.364211 -1.062686 28 1 0 -1.269806 -0.509378 1.503747 29 1 0 -3.614903 0.112856 1.410304 30 1 0 2.259348 3.025848 0.180587 31 1 0 0.471168 -3.150319 -0.772002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6904125 0.2782122 0.2125628 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.9286102717 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.349039502 A.U. after 10 cycles Convg = 0.8431D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000316564 RMS 0.000073914 Step number 15 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 4.94D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00387 0.00456 0.00623 0.00937 0.01289 Eigenvalues --- 0.01379 0.01437 0.01785 0.02165 0.02291 Eigenvalues --- 0.02353 0.02440 0.02450 0.02800 0.02860 Eigenvalues --- 0.03111 0.03265 0.03817 0.04111 0.04356 Eigenvalues --- 0.04845 0.05315 0.05613 0.05620 0.05888 Eigenvalues --- 0.05940 0.06021 0.06597 0.07294 0.07624 Eigenvalues --- 0.07759 0.08649 0.09981 0.11509 0.12820 Eigenvalues --- 0.13720 0.15313 0.15553 0.15996 0.16025 Eigenvalues --- 0.16035 0.16126 0.17108 0.17647 0.20294 Eigenvalues --- 0.20802 0.22860 0.23430 0.23708 0.24325 Eigenvalues --- 0.24856 0.24930 0.25098 0.25550 0.27327 Eigenvalues --- 0.28015 0.30619 0.33869 0.34085 0.34329 Eigenvalues --- 0.34433 0.34516 0.34698 0.35209 0.37864 Eigenvalues --- 0.39475 0.39870 0.40658 0.41342 0.41805 Eigenvalues --- 0.44423 0.45165 0.47493 0.48845 0.50935 Eigenvalues --- 0.51112 0.51359 0.51883 0.52117 0.54178 Eigenvalues --- 0.56065 0.57494 0.59912 0.61318 0.66197 Eigenvalues --- 0.69414 0.988161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.411 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.18661 0.00287 -0.19174 -0.02906 0.01364 DIIS coeff's: 0.04667 -0.03517 0.00619 Cosine: 0.865 > 0.500 Length: 1.015 GDIIS step was calculated using 8 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.00664865 RMS(Int)= 0.00003393 Iteration 2 RMS(Cart)= 0.00003761 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69437 -0.00000 0.00028 0.00017 0.00045 2.69481 R2 1.83304 -0.00003 0.00003 -0.00010 -0.00007 1.83297 R3 2.65152 -0.00001 -0.00014 0.00010 -0.00004 2.65148 R4 1.83365 0.00002 -0.00002 0.00007 0.00005 1.83369 R5 2.67271 0.00005 -0.00016 -0.00002 -0.00018 2.67252 R6 1.83189 0.00002 0.00002 0.00007 0.00009 1.83199 R7 2.67567 0.00010 -0.00025 0.00024 -0.00001 2.67566 R8 2.72851 -0.00001 -0.00007 -0.00031 -0.00038 2.72813 R9 2.30122 -0.00006 0.00012 -0.00002 0.00010 2.30132 R10 2.74506 -0.00002 0.00032 -0.00047 -0.00015 2.74491 R11 2.59729 0.00004 0.00056 -0.00009 0.00046 2.59776 R12 2.63616 -0.00006 0.00010 -0.00013 -0.00002 2.63614 R13 2.59060 0.00003 0.00027 -0.00021 0.00005 2.59065 R14 2.60502 -0.00009 -0.00020 -0.00036 -0.00056 2.60446 R15 1.92890 -0.00017 0.00036 -0.00021 0.00015 1.92905 R16 2.70387 0.00032 -0.00043 0.00025 -0.00018 2.70370 R17 2.43353 -0.00003 0.00008 0.00011 0.00020 2.43374 R18 2.61482 -0.00014 0.00006 -0.00028 -0.00022 2.61460 R19 2.46655 0.00003 -0.00013 0.00014 0.00002 2.46656 R20 2.89090 -0.00019 0.00067 -0.00052 0.00015 2.89106 R21 2.07893 -0.00003 -0.00004 -0.00017 -0.00021 2.07873 R22 2.07999 -0.00000 -0.00013 -0.00001 -0.00014 2.07985 R23 2.91963 0.00014 0.00023 0.00065 0.00088 2.92051 R24 2.07243 -0.00002 -0.00004 -0.00004 -0.00007 2.07236 R25 2.91990 -0.00008 -0.00044 -0.00008 -0.00052 2.91937 R26 2.07017 0.00002 -0.00002 0.00007 0.00005 2.07022 R27 2.90107 -0.00009 0.00016 -0.00059 -0.00043 2.90064 R28 2.07912 0.00001 0.00005 0.00005 0.00010 2.07922 R29 2.07763 0.00007 0.00002 0.00029 0.00032 2.07794 R30 2.61616 0.00004 0.00029 -0.00012 0.00016 2.61632 R31 2.77050 -0.00022 0.00040 -0.00036 0.00004 2.77054 R32 2.06166 -0.00014 0.00025 -0.00024 0.00001 2.06166 R33 2.04618 -0.00007 0.00004 -0.00017 -0.00012 2.04606 A1 1.88874 -0.00004 0.00028 -0.00042 -0.00014 1.88859 A2 1.88302 0.00001 -0.00024 0.00026 0.00003 1.88304 A3 1.89516 -0.00013 0.00022 -0.00103 -0.00081 1.89435 A4 1.92731 -0.00009 0.00047 -0.00090 -0.00042 1.92689 A5 2.25044 0.00021 0.00066 0.00090 0.00154 2.25197 A6 2.19130 -0.00018 -0.00035 -0.00067 -0.00104 2.19026 A7 1.82856 -0.00002 0.00001 -0.00007 -0.00008 1.82848 A8 2.00772 0.00007 0.00019 0.00026 0.00041 2.00813 A9 2.14326 -0.00006 0.00081 0.00003 0.00082 2.14408 A10 2.11882 -0.00000 -0.00032 0.00067 0.00033 2.11915 A11 2.11988 -0.00008 -0.00012 -0.00028 -0.00040 2.11948 A12 1.83535 -0.00004 -0.00010 -0.00016 -0.00026 1.83509 A13 1.88497 -0.00026 0.00002 -0.00100 -0.00098 1.88398 A14 1.94169 0.00011 -0.00031 0.00003 -0.00028 1.94141 A15 1.92971 0.00010 -0.00065 0.00107 0.00041 1.93012 A16 1.89471 0.00011 0.00099 0.00031 0.00130 1.89602 A17 1.93123 -0.00006 -0.00004 -0.00077 -0.00081 1.93042 A18 1.88163 -0.00001 0.00003 0.00035 0.00038 1.88201 A19 1.89513 0.00001 0.00052 -0.00058 -0.00006 1.89507 A20 1.83882 -0.00004 0.00004 0.00058 0.00063 1.83944 A21 1.94672 0.00002 -0.00046 -0.00002 -0.00047 1.94625 A22 1.99628 0.00003 0.00012 -0.00038 -0.00027 1.99601 A23 1.88350 -0.00003 0.00012 -0.00043 -0.00033 1.88318 A24 1.90438 0.00001 -0.00035 0.00085 0.00049 1.90487 A25 1.92235 -0.00009 0.00014 -0.00004 0.00010 1.92245 A26 1.84641 0.00013 -0.00039 0.00118 0.00078 1.84719 A27 1.86642 -0.00006 -0.00011 -0.00113 -0.00124 1.86518 A28 1.97472 -0.00002 -0.00046 0.00084 0.00038 1.97510 A29 1.90780 0.00003 -0.00006 -0.00071 -0.00078 1.90703 A30 1.94236 0.00001 0.00089 -0.00019 0.00070 1.94306 A31 2.00025 0.00003 -0.00007 0.00058 0.00051 2.00077 A32 1.96934 -0.00005 -0.00016 -0.00053 -0.00070 1.96863 A33 1.94602 0.00001 -0.00022 -0.00006 -0.00029 1.94573 A34 1.75925 0.00005 0.00028 0.00016 0.00044 1.75969 A35 1.88670 -0.00004 0.00027 -0.00020 0.00007 1.88678 A36 1.89078 0.00000 -0.00003 0.00006 0.00003 1.89082 A37 1.95464 -0.00001 0.00026 0.00004 0.00030 1.95494 A38 1.87653 0.00002 0.00021 -0.00054 -0.00032 1.87620 A39 1.94969 0.00000 0.00014 0.00006 0.00019 1.94988 A40 1.75821 -0.00004 -0.00024 0.00018 -0.00007 1.75815 A41 1.96193 0.00003 -0.00044 0.00044 -0.00001 1.96192 A42 1.95284 -0.00001 0.00009 -0.00023 -0.00015 1.95269 A43 2.27321 0.00010 0.00073 0.00020 0.00094 2.27415 A44 1.86834 -0.00005 -0.00033 -0.00001 -0.00035 1.86799 A45 2.14152 -0.00006 -0.00041 -0.00019 -0.00061 2.14092 A46 2.10995 -0.00005 0.00016 -0.00000 0.00016 2.11011 A47 2.18860 0.00003 -0.00024 -0.00009 -0.00032 2.18828 A48 1.98464 0.00002 0.00008 0.00009 0.00016 1.98480 A49 1.91591 0.00006 0.00026 0.00016 0.00041 1.91632 A50 2.26974 -0.00011 -0.00039 -0.00029 -0.00066 2.26908 A51 2.09754 0.00004 0.00012 0.00013 0.00024 2.09778 A52 2.21437 0.00001 0.00023 0.00004 0.00027 2.21463 A53 1.98228 -0.00000 -0.00002 -0.00003 -0.00006 1.98221 A54 2.08651 -0.00000 -0.00019 0.00000 -0.00019 2.08632 A55 1.97662 0.00005 0.00021 0.00008 0.00027 1.97689 A56 2.10404 0.00001 -0.00004 0.00004 -0.00002 2.10402 A57 2.20232 -0.00005 -0.00008 -0.00013 -0.00023 2.20210 D1 3.01889 0.00004 -0.00362 -0.00480 -0.00843 3.01046 D2 0.94122 -0.00000 -0.00467 -0.00457 -0.00924 0.93198 D3 -1.14902 -0.00014 -0.00407 -0.00573 -0.00980 -1.15883 D4 1.39611 -0.00003 -0.00128 -0.00206 -0.00334 1.39277 D5 -2.88678 0.00001 -0.00110 -0.00183 -0.00292 -2.88971 D6 -0.75423 -0.00001 -0.00143 -0.00218 -0.00361 -0.75783 D7 -1.29548 0.00011 0.00613 0.01601 0.02214 -1.27334 D8 3.07192 0.00015 0.00617 0.01607 0.02225 3.09416 D9 0.92300 0.00015 0.00583 0.01669 0.02252 0.94552 D10 -2.45032 0.00001 0.00340 0.00007 0.00347 -2.44685 D11 -0.30443 0.00002 0.00385 -0.00037 0.00349 -0.30094 D12 1.75956 0.00003 0.00322 0.00098 0.00419 1.76375 D13 1.98972 0.00000 -0.00472 0.00302 -0.00169 1.98803 D14 -0.15007 -0.00000 -0.00399 0.00130 -0.00270 -0.15276 D15 -2.22215 -0.00004 -0.00477 0.00149 -0.00329 -2.22544 D16 0.53255 -0.00014 -0.00261 -0.00501 -0.00762 0.52494 D17 -1.51522 -0.00011 -0.00309 -0.00511 -0.00820 -1.52342 D18 2.64526 -0.00012 -0.00278 -0.00562 -0.00841 2.63685 D19 -2.80764 -0.00011 -0.00059 -0.00386 -0.00444 -2.81208 D20 1.42778 -0.00009 -0.00107 -0.00396 -0.00502 1.42275 D21 -0.69493 -0.00010 -0.00076 -0.00447 -0.00523 -0.70017 D22 -0.18212 -0.00008 -0.00066 0.00080 0.00014 -0.18198 D23 2.97516 -0.00009 0.00021 0.00087 0.00108 2.97624 D24 3.12625 -0.00007 -0.00232 -0.00008 -0.00240 3.12385 D25 0.00034 -0.00009 -0.00145 -0.00001 -0.00146 -0.00112 D26 -2.98168 0.00008 0.00001 -0.00080 -0.00079 -2.98248 D27 0.18037 0.00001 -0.00191 -0.00034 -0.00224 0.17813 D28 0.00054 0.00013 0.00171 0.00024 0.00194 0.00248 D29 -3.12060 0.00005 -0.00020 0.00070 0.00050 -3.12010 D30 -3.10758 -0.00003 -0.00118 0.00022 -0.00096 -3.10854 D31 0.01619 -0.00001 -0.00217 0.00014 -0.00202 0.01417 D32 -0.13909 0.00001 0.00295 0.00641 0.00938 -0.12971 D33 2.98469 0.00003 0.00196 0.00633 0.00832 2.99300 D34 -0.04003 0.00003 0.00122 0.00150 0.00272 -0.03730 D35 3.11033 -0.00000 0.00102 0.00055 0.00156 3.11189 D36 -3.01118 -0.00000 -0.00301 -0.00452 -0.00751 -3.01869 D37 0.13918 -0.00004 -0.00321 -0.00548 -0.00867 0.13051 D38 -3.13916 0.00006 -0.00043 0.00146 0.00103 -3.13813 D39 0.00201 -0.00002 -0.00054 0.00048 -0.00006 0.00195 D40 0.03094 -0.00002 0.00012 -0.00183 -0.00171 0.02923 D41 -3.11988 0.00002 0.00033 -0.00083 -0.00049 -3.12037 D42 0.00136 0.00005 0.00021 0.00034 0.00055 0.00191 D43 -3.14025 0.00009 -0.00004 0.00166 0.00162 -3.13863 D44 -0.00117 -0.00011 -0.00119 -0.00035 -0.00155 -0.00272 D45 3.11860 -0.00003 0.00082 -0.00084 -0.00001 3.11859 D46 0.81977 -0.00017 -0.00180 -0.00315 -0.00495 0.81482 D47 2.88213 -0.00007 -0.00249 -0.00115 -0.00364 2.87849 D48 -1.22601 -0.00006 -0.00171 -0.00133 -0.00305 -1.22905 D49 2.92704 -0.00012 -0.00159 -0.00352 -0.00511 2.92193 D50 -1.29379 -0.00002 -0.00228 -0.00152 -0.00380 -1.29759 D51 0.88126 -0.00001 -0.00150 -0.00170 -0.00321 0.87805 D52 -1.29456 -0.00009 -0.00097 -0.00336 -0.00433 -1.29889 D53 0.76780 0.00000 -0.00167 -0.00136 -0.00303 0.76478 D54 2.94285 0.00002 -0.00089 -0.00154 -0.00243 2.94042 D55 2.75076 -0.00002 -0.00223 -0.00083 -0.00306 2.74771 D56 0.63093 -0.00000 -0.00217 -0.00058 -0.00275 0.62818 D57 -1.35054 -0.00002 -0.00236 -0.00065 -0.00301 -1.35355 D58 -1.45266 -0.00002 -0.00149 -0.00137 -0.00286 -1.45552 D59 2.71069 -0.00000 -0.00143 -0.00113 -0.00255 2.70814 D60 0.72922 -0.00001 -0.00162 -0.00119 -0.00281 0.72641 D61 0.65855 -0.00003 -0.00154 -0.00157 -0.00310 0.65545 D62 -1.46128 -0.00001 -0.00147 -0.00132 -0.00279 -1.46408 D63 2.84043 -0.00002 -0.00166 -0.00139 -0.00305 2.83738 D64 -1.45308 0.00001 0.00220 -0.00102 0.00118 -1.45190 D65 0.53687 0.00001 0.00242 -0.00153 0.00090 0.53777 D66 2.61823 -0.00002 0.00218 -0.00150 0.00068 2.61891 D67 2.72406 0.00004 0.00256 -0.00225 0.00031 2.72437 D68 -1.56918 0.00004 0.00277 -0.00275 0.00002 -1.56915 D69 0.51218 0.00002 0.00253 -0.00272 -0.00019 0.51199 D70 0.56791 0.00001 0.00230 -0.00179 0.00051 0.56842 D71 2.55786 0.00001 0.00252 -0.00229 0.00023 2.55808 D72 -1.64397 -0.00001 0.00228 -0.00226 0.00001 -1.64396 D73 -0.78313 -0.00004 -0.00005 0.00107 0.00101 -0.78212 D74 -2.83142 -0.00002 -0.00031 0.00114 0.00083 -2.83059 D75 1.36385 -0.00003 0.00033 0.00062 0.00095 1.36480 D76 1.35838 0.00000 -0.00005 0.00159 0.00155 1.35993 D77 -0.68991 0.00002 -0.00031 0.00166 0.00137 -0.68854 D78 -2.77783 0.00001 0.00033 0.00115 0.00148 -2.77635 D79 -2.94643 -0.00002 0.00037 0.00146 0.00184 -2.94459 D80 1.28847 0.00000 0.00011 0.00153 0.00165 1.29012 D81 -0.79945 -0.00001 0.00075 0.00102 0.00177 -0.79768 D82 -0.00106 0.00003 0.00082 -0.00020 0.00062 -0.00044 D83 3.14054 -0.00000 0.00103 -0.00137 -0.00033 3.14022 D84 -3.12843 0.00001 0.00160 -0.00014 0.00145 -3.12697 D85 0.01318 -0.00002 0.00182 -0.00131 0.00051 0.01369 D86 -0.02281 -0.00008 -0.00023 -0.00148 -0.00171 -0.02453 D87 3.11876 -0.00004 -0.00051 -0.00004 -0.00055 3.11821 D88 3.11922 -0.00000 -0.00012 -0.00045 -0.00056 3.11865 D89 -0.02239 0.00003 -0.00039 0.00099 0.00060 -0.02179 Item Value Threshold Converged? Maximum Force 0.000317 0.002500 YES RMS Force 0.000074 0.001667 YES Maximum Displacement 0.038196 0.010000 NO RMS Displacement 0.006642 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.586312 0.000000 3 O 4.840972 2.699249 0.000000 4 O 2.690425 3.603668 3.051429 0.000000 5 O 7.058371 7.198911 8.830898 6.448576 0.000000 6 N 4.352333 3.231039 4.314930 2.329215 4.605600 7 N 3.010463 5.079665 5.657264 2.858919 4.080670 8 N 5.092407 6.831205 7.908574 5.193409 2.306432 9 N 6.238816 4.612067 6.361208 4.558187 3.061545 10 C 1.426034 4.532343 3.772826 2.438492 7.404750 11 C 3.899205 2.482935 2.886280 1.415898 6.018559 12 C 2.391321 3.648927 2.454436 1.443664 7.529374 13 C 4.185696 1.403101 2.379409 2.356876 6.680432 14 C 3.770898 2.448177 1.414238 2.384953 7.930854 15 C 4.015429 4.316783 5.350235 2.851368 3.607797 16 C 5.850906 6.343976 7.774640 5.287620 1.217807 17 C 5.323456 5.016151 6.474026 4.179389 2.387465 18 C 3.818004 6.297345 7.016685 4.213786 3.469434 19 C 5.734173 3.525426 5.145921 3.652338 4.272289 20 H 0.969967 6.297183 5.644902 3.629108 7.318255 21 H 5.986668 0.970349 3.650153 4.059317 6.589098 22 H 4.997138 3.607018 0.969445 3.591470 9.653266 23 H 2.033061 5.058632 5.152916 2.289316 5.094539 24 H 2.092823 5.104184 3.999221 3.367313 8.447448 25 H 2.085359 4.186187 4.091420 2.824527 6.839830 26 H 4.756410 2.608569 2.748823 2.084744 6.628119 27 H 2.720609 4.434106 2.573464 2.049901 8.397803 28 H 3.919992 2.076056 3.315427 2.732003 6.161449 29 H 4.054522 2.892457 2.088106 3.312002 8.489110 30 H 3.568306 7.013331 7.454461 4.637066 4.361257 31 H 6.443591 3.288135 4.982968 4.094761 5.192528 6 7 8 9 10 6 N 0.000000 7 N 2.491371 0.000000 8 N 4.098784 2.385172 0.000000 9 N 2.255703 3.571403 3.769099 0.000000 10 C 4.143159 3.480857 5.686436 6.168363 0.000000 11 C 1.452546 3.183242 5.244432 3.636076 3.382483 12 C 3.501834 3.742349 6.110390 5.726950 1.529881 13 C 2.520008 3.922026 5.915148 4.383540 3.187977 14 C 3.682884 4.604830 6.841644 5.773430 2.566441 15 C 1.374675 1.370912 2.740433 2.264667 4.138508 16 C 3.610724 2.864056 1.430735 2.583027 6.212602 17 C 2.218392 2.417663 2.425715 1.383586 5.466464 18 C 3.655316 1.378220 1.287878 4.069423 4.506983 19 C 1.394986 3.546980 4.500132 1.305249 5.486498 20 H 5.107403 3.438613 5.214894 6.842132 1.959298 21 H 3.101724 5.007382 6.472163 4.029345 5.028354 22 H 5.161655 6.269950 8.586893 7.270538 3.932209 23 H 2.822844 1.020811 3.286600 4.368722 2.656886 24 H 5.181876 4.546575 6.681985 7.224318 1.100015 25 H 3.914696 3.221238 5.226482 5.724402 1.100610 26 H 2.071622 4.115506 6.075802 3.958541 4.248144 27 H 4.320965 4.529803 6.911959 6.572534 2.155602 28 H 2.637923 3.467408 5.296012 4.267170 2.944140 29 H 4.528575 5.178461 7.331514 6.506389 2.665066 30 H 4.541050 2.071800 2.057724 5.153657 4.485075 31 H 2.157263 4.540412 5.579126 2.131698 6.050786 11 12 13 14 15 11 C 0.000000 12 C 2.348218 0.000000 13 C 1.545467 2.371926 0.000000 14 C 2.373901 1.544866 1.534953 0.000000 15 C 2.552331 3.969207 3.422906 4.469093 0.000000 16 C 4.970510 6.350627 5.673124 6.837699 2.471440 17 C 3.637910 5.317373 4.417009 5.657300 1.384499 18 C 4.532011 5.021749 5.199836 5.910967 2.319336 19 C 2.531558 4.794078 3.348182 4.707323 2.193881 20 H 4.763798 3.235506 4.911770 4.499721 4.596188 21 H 2.804936 4.304168 1.935658 3.264530 4.095307 22 H 3.714136 2.724170 3.231996 1.952355 6.115263 23 H 3.041453 2.994187 3.753983 4.097610 2.107022 24 H 4.292460 2.150811 3.877279 2.915535 5.230025 25 H 3.381399 2.176465 2.908719 2.709674 3.799820 26 H 1.096646 2.964751 2.168534 2.797141 3.351196 27 H 3.104850 1.095515 3.294517 2.194977 4.822859 28 H 2.157750 2.687039 1.100274 2.151575 3.128845 29 H 3.351701 2.211549 2.196189 1.099599 5.169333 30 H 5.212762 5.247476 5.811116 6.297466 3.280454 31 H 2.806124 5.148471 3.490467 4.817939 3.222553 16 17 18 19 20 16 C 0.000000 17 C 1.466105 0.000000 18 C 2.372283 2.703211 0.000000 19 C 3.576540 2.135764 4.438738 0.000000 20 H 6.145257 5.814980 3.949490 6.457910 0.000000 21 H 5.842818 4.551096 6.108248 3.091755 6.650097 22 H 8.561384 7.305334 7.611643 6.068031 5.750294 23 H 3.878723 3.348106 2.099604 4.093101 2.576549 24 H 7.264414 6.545610 5.488997 6.502008 2.302195 25 H 5.696707 5.008466 4.159305 5.156374 2.372414 26 H 5.661283 4.254353 5.439804 2.706219 5.672521 27 H 7.208111 6.182844 5.773244 5.591936 3.550768 28 H 5.156733 4.075024 4.605087 3.498790 4.486960 29 H 7.409728 6.326163 6.387030 5.523171 4.599761 30 H 3.364954 3.792783 1.090986 5.453437 3.466288 31 H 4.604928 3.193415 5.503714 1.082729 7.226943 21 22 23 24 25 21 H 0.000000 22 H 4.567968 0.000000 23 H 5.178012 5.647235 0.000000 24 H 5.691573 3.914665 3.705503 0.000000 25 H 4.521866 4.413239 2.657318 1.778434 0.000000 26 H 3.013394 3.593784 3.977225 5.062455 4.376973 27 H 5.182373 2.506381 3.678332 2.410239 3.067722 28 H 2.225962 4.057762 3.404142 3.675225 2.310133 29 H 3.656561 2.307273 4.660653 2.673365 2.640854 30 H 6.914111 7.941080 2.353328 5.346626 4.235857 31 H 2.869858 5.928860 4.974850 6.997877 5.775758 26 27 28 29 30 26 H 0.000000 27 H 3.442388 0.000000 28 H 3.046848 3.751308 0.000000 29 H 3.853906 2.794280 2.427267 0.000000 30 H 6.149911 5.897141 5.184281 6.682061 0.000000 31 H 2.590971 5.865895 3.886952 5.660504 6.500018 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.282697 3.024574 -0.179064 2 8 0 -2.143609 -2.351090 1.073116 3 8 0 -3.999536 -0.979417 -0.326882 4 8 0 -1.414267 0.477901 -1.036694 5 8 0 4.788737 -0.526355 0.411872 6 7 0 0.309741 -1.009352 -0.545657 7 7 0 1.178817 1.291668 -0.149501 8 7 0 3.517308 1.395211 0.308521 9 7 0 2.260234 -2.109737 -0.275614 10 6 0 -2.111047 2.155340 0.590248 11 6 0 -1.131561 -0.846340 -0.622894 12 6 0 -2.548607 1.000192 -0.312365 13 6 0 -1.866011 -1.020317 0.725729 14 6 0 -3.134969 -0.194997 0.471416 15 6 0 1.272690 -0.071818 -0.256711 16 6 0 3.696113 -0.021878 0.225510 17 6 0 2.466322 -0.753864 -0.092724 18 6 0 2.365820 1.939318 0.117078 19 6 0 0.987893 -2.228401 -0.541587 20 1 0 -1.100982 3.816943 0.350056 21 1 0 -1.332278 -2.739664 1.436888 22 1 0 -4.824912 -0.488916 -0.460998 23 1 0 0.333100 1.809226 -0.392297 24 1 0 -3.008730 2.677798 0.952512 25 1 0 -1.564845 1.776116 1.467286 26 1 0 -1.516061 -1.582253 -1.339290 27 1 0 -3.257981 1.373622 -1.059018 28 1 0 -1.275048 -0.515466 1.504503 29 1 0 -3.617079 0.115050 1.409797 30 1 0 2.268668 3.024765 0.168234 31 1 0 0.464564 -3.150059 -0.762888 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6910953 0.2781400 0.2124964 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.9676361154 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.349052795 A.U. after 11 cycles Convg = 0.7074D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000289090 RMS 0.000066612 Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.19D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00315 0.00423 0.00630 0.00923 0.01212 Eigenvalues --- 0.01373 0.01429 0.01795 0.02150 0.02282 Eigenvalues --- 0.02351 0.02437 0.02443 0.02807 0.02855 Eigenvalues --- 0.03115 0.03268 0.03840 0.04122 0.04398 Eigenvalues --- 0.04868 0.05320 0.05614 0.05714 0.05891 Eigenvalues --- 0.05946 0.06075 0.06589 0.07278 0.07582 Eigenvalues --- 0.07919 0.08688 0.09950 0.11576 0.12839 Eigenvalues --- 0.13899 0.15330 0.15510 0.15995 0.16025 Eigenvalues --- 0.16040 0.16131 0.17194 0.17739 0.20329 Eigenvalues --- 0.21337 0.22860 0.23472 0.23864 0.24395 Eigenvalues --- 0.24880 0.24936 0.25299 0.25535 0.27485 Eigenvalues --- 0.28016 0.31248 0.33869 0.34099 0.34310 Eigenvalues --- 0.34448 0.34524 0.34710 0.34872 0.37865 Eigenvalues --- 0.39527 0.39736 0.40900 0.41376 0.41856 Eigenvalues --- 0.44485 0.45097 0.48066 0.48965 0.50937 Eigenvalues --- 0.51110 0.51371 0.51883 0.52112 0.54282 Eigenvalues --- 0.56557 0.57581 0.59958 0.61271 0.64768 Eigenvalues --- 0.68490 0.989921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.150 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.49572 -0.30254 -0.13585 -0.08912 0.02577 DIIS coeff's: -0.01423 -0.00056 0.01410 0.00463 0.00208 Cosine: 0.505 > 0.500 Length: 2.166 GDIIS step was calculated using 10 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.00521078 RMS(Int)= 0.00003767 Iteration 2 RMS(Cart)= 0.00003479 RMS(Int)= 0.00001620 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001620 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69481 -0.00005 0.00018 -0.00001 0.00017 2.69498 R2 1.83297 -0.00001 -0.00002 -0.00004 -0.00005 1.83292 R3 2.65148 -0.00001 -0.00013 -0.00001 -0.00014 2.65134 R4 1.83369 0.00001 0.00004 0.00001 0.00004 1.83374 R5 2.67252 0.00011 -0.00005 0.00032 0.00027 2.67279 R6 1.83199 0.00005 0.00007 0.00010 0.00017 1.83216 R7 2.67566 0.00021 0.00005 0.00030 0.00035 2.67600 R8 2.72813 0.00008 -0.00015 0.00011 -0.00004 2.72809 R9 2.30132 -0.00009 0.00008 -0.00007 0.00000 2.30133 R10 2.74491 0.00019 -0.00008 0.00037 0.00029 2.74520 R11 2.59776 -0.00010 0.00051 -0.00047 0.00004 2.59779 R12 2.63614 -0.00005 0.00008 -0.00013 -0.00005 2.63609 R13 2.59065 -0.00014 0.00009 -0.00025 -0.00015 2.59050 R14 2.60446 -0.00002 -0.00030 -0.00002 -0.00033 2.60413 R15 1.92905 -0.00022 -0.00004 -0.00015 -0.00019 1.92886 R16 2.70370 0.00029 0.00018 0.00041 0.00059 2.70429 R17 2.43374 -0.00005 0.00013 -0.00001 0.00013 2.43386 R18 2.61460 -0.00013 -0.00008 -0.00016 -0.00024 2.61436 R19 2.46656 0.00002 0.00006 0.00006 0.00011 2.46668 R20 2.89106 -0.00009 0.00034 -0.00032 0.00002 2.89108 R21 2.07873 -0.00003 -0.00009 -0.00012 -0.00021 2.07851 R22 2.07985 0.00004 -0.00011 0.00018 0.00007 2.07992 R23 2.92051 -0.00003 0.00065 -0.00041 0.00023 2.92074 R24 2.07236 -0.00001 -0.00004 -0.00002 -0.00007 2.07229 R25 2.91937 -0.00007 -0.00026 -0.00028 -0.00054 2.91883 R26 2.07022 0.00007 0.00002 0.00027 0.00029 2.07051 R27 2.90064 0.00004 -0.00044 0.00027 -0.00018 2.90046 R28 2.07922 -0.00001 0.00013 -0.00007 0.00007 2.07928 R29 2.07794 0.00002 0.00010 0.00013 0.00023 2.07817 R30 2.61632 0.00004 0.00028 -0.00010 0.00019 2.61651 R31 2.77054 -0.00022 -0.00009 -0.00029 -0.00037 2.77017 R32 2.06166 -0.00015 -0.00001 -0.00018 -0.00019 2.06148 R33 2.04606 -0.00001 -0.00020 0.00015 -0.00004 2.04602 A1 1.88859 0.00004 -0.00006 0.00041 0.00035 1.88894 A2 1.88304 0.00001 -0.00001 0.00006 0.00005 1.88309 A3 1.89435 -0.00003 -0.00029 -0.00011 -0.00040 1.89395 A4 1.92689 0.00006 -0.00008 0.00042 0.00044 1.92733 A5 2.25197 0.00024 0.00113 -0.00002 0.00113 2.25311 A6 2.19026 -0.00022 -0.00109 -0.00003 -0.00110 2.18916 A7 1.82848 -0.00003 -0.00002 0.00002 0.00002 1.82850 A8 2.00813 0.00007 0.00035 -0.00000 0.00038 2.00851 A9 2.14408 -0.00007 -0.00025 0.00025 0.00003 2.14410 A10 2.11915 0.00000 0.00053 0.00020 0.00078 2.11993 A11 2.11948 -0.00007 -0.00026 -0.00006 -0.00032 2.11916 A12 1.83509 -0.00001 -0.00016 0.00006 -0.00010 1.83499 A13 1.88398 -0.00005 -0.00030 -0.00031 -0.00061 1.88338 A14 1.94141 0.00003 -0.00055 0.00059 0.00004 1.94145 A15 1.93012 0.00001 0.00024 -0.00032 -0.00008 1.93004 A16 1.89602 -0.00004 0.00107 -0.00051 0.00056 1.89657 A17 1.93042 0.00005 -0.00072 0.00067 -0.00004 1.93037 A18 1.88201 -0.00001 0.00025 -0.00011 0.00015 1.88215 A19 1.89507 0.00023 -0.00014 0.00070 0.00054 1.89561 A20 1.83944 -0.00011 0.00011 -0.00079 -0.00064 1.83881 A21 1.94625 -0.00005 -0.00075 0.00009 -0.00067 1.94558 A22 1.99601 -0.00007 0.00007 -0.00050 -0.00045 1.99556 A23 1.88318 -0.00005 0.00015 0.00027 0.00044 1.88362 A24 1.90487 0.00005 0.00050 0.00021 0.00071 1.90558 A25 1.92245 -0.00005 -0.00041 -0.00060 -0.00103 1.92142 A26 1.84719 -0.00005 0.00009 -0.00042 -0.00029 1.84690 A27 1.86518 0.00007 -0.00016 0.00059 0.00042 1.86560 A28 1.97510 0.00010 0.00046 0.00031 0.00075 1.97585 A29 1.90703 -0.00004 -0.00042 0.00034 -0.00007 1.90695 A30 1.94306 -0.00004 0.00042 -0.00023 0.00019 1.94325 A31 2.00077 -0.00004 0.00061 -0.00024 0.00035 2.00112 A32 1.96863 -0.00003 -0.00046 0.00046 -0.00002 1.96861 A33 1.94573 0.00002 -0.00017 0.00010 -0.00006 1.94567 A34 1.75969 0.00006 0.00011 0.00007 0.00023 1.75991 A35 1.88678 -0.00003 -0.00010 -0.00063 -0.00073 1.88605 A36 1.89082 0.00003 0.00002 0.00022 0.00024 1.89106 A37 1.95494 -0.00001 0.00024 0.00001 0.00025 1.95519 A38 1.87620 -0.00004 -0.00024 0.00011 -0.00015 1.87606 A39 1.94988 0.00000 -0.00019 0.00001 -0.00017 1.94971 A40 1.75815 0.00006 0.00023 -0.00028 -0.00002 1.75813 A41 1.96192 -0.00001 -0.00020 0.00027 0.00006 1.96198 A42 1.95269 -0.00000 0.00019 -0.00015 0.00004 1.95273 A43 2.27415 -0.00001 0.00080 -0.00029 0.00050 2.27465 A44 1.86799 0.00003 -0.00035 0.00020 -0.00015 1.86784 A45 2.14092 -0.00002 -0.00046 0.00012 -0.00034 2.14058 A46 2.11011 -0.00006 0.00002 -0.00016 -0.00015 2.10996 A47 2.18828 0.00007 -0.00015 0.00023 0.00007 2.18835 A48 1.98480 -0.00001 0.00013 -0.00007 0.00007 1.98487 A49 1.91632 -0.00001 0.00033 -0.00016 0.00016 1.91648 A50 2.26908 -0.00003 -0.00047 0.00011 -0.00037 2.26872 A51 2.09778 0.00005 0.00014 0.00005 0.00020 2.09798 A52 2.21463 -0.00001 0.00008 -0.00002 0.00006 2.21469 A53 1.98221 0.00000 0.00008 -0.00008 0.00001 1.98222 A54 2.08632 0.00001 -0.00016 0.00010 -0.00006 2.08626 A55 1.97689 0.00002 0.00016 -0.00011 0.00006 1.97696 A56 2.10402 0.00000 0.00006 0.00005 0.00013 2.10414 A57 2.20210 -0.00003 -0.00025 0.00004 -0.00021 2.20189 D1 3.01046 -0.00003 -0.00496 -0.00048 -0.00544 3.00502 D2 0.93198 0.00003 -0.00576 -0.00001 -0.00577 0.92621 D3 -1.15883 0.00002 -0.00588 -0.00004 -0.00592 -1.16475 D4 1.39277 -0.00002 -0.00197 0.00005 -0.00193 1.39084 D5 -2.88971 0.00001 -0.00173 0.00030 -0.00142 -2.89113 D6 -0.75783 0.00003 -0.00218 0.00101 -0.00117 -0.75900 D7 -1.27334 0.00012 0.01396 0.00958 0.02357 -1.24978 D8 3.09416 0.00007 0.01370 0.00986 0.02354 3.11771 D9 0.94552 0.00009 0.01375 0.00996 0.02371 0.96923 D10 -2.44685 0.00003 0.00147 -0.00003 0.00144 -2.44541 D11 -0.30094 0.00000 0.00154 -0.00070 0.00083 -0.30011 D12 1.76375 -0.00003 0.00181 -0.00087 0.00095 1.76470 D13 1.98803 0.00010 -0.00065 -0.00020 -0.00085 1.98718 D14 -0.15276 0.00003 -0.00103 0.00003 -0.00099 -0.15375 D15 -2.22544 0.00007 -0.00148 0.00022 -0.00126 -2.22670 D16 0.52494 -0.00002 -0.00476 -0.00134 -0.00608 0.51886 D17 -1.52342 -0.00000 -0.00484 -0.00052 -0.00537 -1.52879 D18 2.63685 0.00002 -0.00565 -0.00066 -0.00631 2.63054 D19 -2.81208 -0.00005 -0.00410 -0.00159 -0.00567 -2.81775 D20 1.42275 -0.00002 -0.00417 -0.00077 -0.00497 1.41779 D21 -0.70017 -0.00000 -0.00499 -0.00091 -0.00590 -0.70607 D22 -0.18198 -0.00001 0.00011 0.00041 0.00052 -0.18145 D23 2.97624 -0.00004 0.00091 -0.00107 -0.00015 2.97609 D24 3.12385 0.00003 -0.00031 0.00063 0.00031 3.12417 D25 -0.00112 0.00000 0.00050 -0.00086 -0.00036 -0.00147 D26 -2.98248 -0.00001 -0.00095 0.00055 -0.00040 -2.98288 D27 0.17813 0.00002 -0.00101 0.00161 0.00060 0.17873 D28 0.00248 0.00000 -0.00027 0.00034 0.00007 0.00254 D29 -3.12010 0.00003 -0.00033 0.00140 0.00107 -3.11903 D30 -3.10854 -0.00000 0.00063 -0.00074 -0.00010 -3.10864 D31 0.01417 0.00003 -0.00028 0.00094 0.00067 0.01483 D32 -0.12971 0.00004 0.00601 0.00237 0.00832 -0.12138 D33 2.99300 0.00007 0.00510 0.00405 0.00909 3.00209 D34 -0.03730 -0.00000 0.00090 0.00038 0.00128 -0.03602 D35 3.11189 -0.00001 0.00102 -0.00021 0.00083 3.11272 D36 -3.01869 -0.00003 -0.00418 -0.00269 -0.00694 -3.02563 D37 0.13051 -0.00004 -0.00406 -0.00328 -0.00739 0.12312 D38 -3.13813 0.00004 0.00078 0.00010 0.00089 -3.13724 D39 0.00195 0.00001 0.00022 0.00110 0.00132 0.00328 D40 0.02923 -0.00002 -0.00088 -0.00144 -0.00234 0.02690 D41 -3.12037 -0.00002 -0.00101 -0.00082 -0.00186 -3.12223 D42 0.00191 0.00001 0.00039 -0.00088 -0.00048 0.00143 D43 -3.13863 0.00002 0.00087 0.00016 0.00105 -3.13758 D44 -0.00272 -0.00001 -0.00007 0.00032 0.00025 -0.00246 D45 3.11859 -0.00004 0.00000 -0.00081 -0.00081 3.11778 D46 0.81482 0.00004 -0.00027 0.00005 -0.00023 0.81459 D47 2.87849 0.00001 -0.00015 -0.00069 -0.00082 2.87768 D48 -1.22905 0.00000 0.00042 -0.00051 -0.00009 -1.22914 D49 2.92193 0.00003 -0.00048 0.00028 -0.00021 2.92172 D50 -1.29759 -0.00001 -0.00036 -0.00046 -0.00080 -1.29839 D51 0.87805 -0.00001 0.00021 -0.00028 -0.00007 0.87798 D52 -1.29889 0.00003 0.00006 0.00024 0.00028 -1.29861 D53 0.76478 -0.00000 0.00018 -0.00050 -0.00030 0.76447 D54 2.94042 -0.00001 0.00075 -0.00033 0.00042 2.94084 D55 2.74771 -0.00006 -0.00154 0.00153 -0.00001 2.74770 D56 0.62818 -0.00004 -0.00137 0.00105 -0.00031 0.62787 D57 -1.35355 -0.00009 -0.00141 0.00099 -0.00042 -1.35397 D58 -1.45552 0.00011 -0.00161 0.00158 -0.00002 -1.45554 D59 2.70814 0.00013 -0.00143 0.00110 -0.00032 2.70782 D60 0.72641 0.00008 -0.00147 0.00104 -0.00043 0.72598 D61 0.65545 0.00003 -0.00097 0.00175 0.00077 0.65622 D62 -1.46408 0.00005 -0.00080 0.00127 0.00047 -1.46361 D63 2.83738 0.00001 -0.00084 0.00121 0.00036 2.83774 D64 -1.45190 -0.00003 0.00032 0.00058 0.00089 -1.45101 D65 0.53777 -0.00005 0.00026 0.00055 0.00081 0.53858 D66 2.61891 -0.00002 0.00054 0.00034 0.00087 2.61978 D67 2.72437 -0.00000 0.00050 0.00142 0.00192 2.72629 D68 -1.56915 -0.00001 0.00044 0.00139 0.00184 -1.56731 D69 0.51199 0.00001 0.00072 0.00118 0.00190 0.51389 D70 0.56842 0.00000 0.00039 0.00092 0.00131 0.56973 D71 2.55808 -0.00001 0.00033 0.00089 0.00123 2.55932 D72 -1.64396 0.00002 0.00061 0.00068 0.00129 -1.64266 D73 -0.78212 0.00000 0.00042 -0.00132 -0.00090 -0.78301 D74 -2.83059 0.00000 0.00014 -0.00124 -0.00111 -2.83170 D75 1.36480 -0.00002 0.00014 -0.00132 -0.00119 1.36361 D76 1.35993 -0.00002 0.00099 -0.00133 -0.00035 1.35958 D77 -0.68854 -0.00002 0.00071 -0.00126 -0.00056 -0.68911 D78 -2.77635 -0.00004 0.00071 -0.00134 -0.00064 -2.77699 D79 -2.94459 -0.00001 0.00095 -0.00193 -0.00097 -2.94557 D80 1.29012 -0.00002 0.00066 -0.00185 -0.00119 1.28893 D81 -0.79768 -0.00003 0.00066 -0.00193 -0.00126 -0.79895 D82 -0.00044 -0.00001 -0.00057 0.00110 0.00053 0.00009 D83 3.14022 -0.00002 -0.00100 0.00019 -0.00082 3.13940 D84 -3.12697 -0.00004 0.00015 -0.00024 -0.00009 -3.12706 D85 0.01369 -0.00004 -0.00027 -0.00116 -0.00144 0.01225 D86 -0.02453 -0.00002 -0.00080 0.00005 -0.00076 -0.02528 D87 3.11821 -0.00001 -0.00028 0.00118 0.00090 3.11912 D88 3.11865 0.00001 -0.00021 -0.00100 -0.00121 3.11744 D89 -0.02179 0.00002 0.00032 0.00012 0.00045 -0.02134 Item Value Threshold Converged? Maximum Force 0.000289 0.002500 YES RMS Force 0.000067 0.001667 YES Maximum Displacement 0.038013 0.010000 NO RMS Displacement 0.005210 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.584730 0.000000 3 O 4.840815 2.699403 0.000000 4 O 2.688433 3.603572 3.050689 0.000000 5 O 7.056389 7.200462 8.831720 6.449591 0.000000 6 N 4.349340 3.231111 4.314971 2.329942 4.605440 7 N 3.009442 5.085696 5.660742 2.859631 4.080461 8 N 5.091784 6.836717 7.911631 5.194427 2.306618 9 N 6.235677 4.609592 6.360323 4.559420 3.060968 10 C 1.426123 4.531406 3.773720 2.437605 7.404242 11 C 3.897155 2.483259 2.886226 1.416081 6.018964 12 C 2.390876 3.648712 2.454517 1.443642 7.530552 13 C 4.184153 1.403028 2.379319 2.356548 6.682054 14 C 3.770637 2.448021 1.414382 2.384445 7.932386 15 C 4.012776 4.319761 5.351619 2.851968 3.607872 16 C 5.849038 6.346446 7.775921 5.288579 1.217809 17 C 5.320759 5.016994 6.474492 4.180403 2.387333 18 C 3.817823 6.303552 7.020190 4.214511 3.469534 19 C 5.730870 3.521381 5.144396 3.653382 4.271848 20 H 0.969940 6.297541 5.645036 3.628071 7.319535 21 H 5.984701 0.970373 3.650135 4.058843 6.590325 22 H 4.986279 3.613058 0.969538 3.577425 9.647364 23 H 2.031815 5.062140 5.155126 2.289862 5.094873 24 H 2.092843 5.104019 4.001712 3.366828 8.446445 25 H 2.085407 4.184653 4.092226 2.823374 6.838915 26 H 4.754190 2.609962 2.748995 2.084411 6.627838 27 H 2.720127 4.434681 2.574156 2.050303 8.398999 28 H 3.917887 2.075975 3.315625 2.731267 6.163110 29 H 4.055504 2.891875 2.088207 3.311893 8.491540 30 H 3.569547 7.020392 7.458614 4.637557 4.361367 31 H 6.440363 3.280880 4.980372 4.095869 5.191880 6 7 8 9 10 6 N 0.000000 7 N 2.491603 0.000000 8 N 4.099074 2.385109 0.000000 9 N 2.255778 3.571276 3.769042 0.000000 10 C 4.141421 3.484512 5.689135 6.165524 0.000000 11 C 1.452698 3.185046 5.245910 3.635937 3.381723 12 C 3.502172 3.745784 6.113287 5.726850 1.529893 13 C 2.519874 3.928232 5.920437 4.381585 3.187073 14 C 3.682936 4.610374 6.846428 5.772111 2.566845 15 C 1.374693 1.370831 2.740753 2.264775 4.138395 16 C 3.610592 2.863845 1.431048 2.582515 6.212685 17 C 2.218361 2.417455 2.425868 1.383461 5.465167 18 C 3.655478 1.378048 1.287944 4.069303 4.510971 19 C 1.394961 3.546998 4.500207 1.305309 5.483242 20 H 5.106628 3.441202 5.218064 6.841372 1.959591 21 H 3.100793 5.013454 6.477951 4.025190 5.027233 22 H 5.153994 6.263462 8.581249 7.264110 3.926483 23 H 2.822910 1.020710 3.286993 4.368958 2.659555 24 H 5.180505 4.549837 6.684263 7.221346 1.099902 25 H 3.911745 3.227311 5.230917 5.719440 1.100648 26 H 2.072052 4.115132 6.075445 3.959333 4.247613 27 H 4.322153 4.531318 6.913447 6.573841 2.155673 28 H 2.636769 3.475451 5.302826 4.263676 2.942418 29 H 4.528737 5.186274 7.338591 6.504527 2.666317 30 H 4.541110 2.071576 2.057664 5.153457 4.490943 31 H 2.157297 4.540515 5.579128 2.131621 6.047016 11 12 13 14 15 11 C 0.000000 12 C 2.348712 0.000000 13 C 1.545591 2.371618 0.000000 14 C 2.374145 1.544579 1.534860 0.000000 15 C 2.553174 3.970595 3.425817 4.471416 0.000000 16 C 4.971124 6.352129 5.675566 6.839904 2.471494 17 C 3.638293 5.318165 4.417892 5.658131 1.384597 18 C 4.533593 5.025110 5.205959 5.916581 2.319405 19 C 2.530954 4.793506 3.344753 4.705041 2.193894 20 H 4.763428 3.235003 4.912179 4.500264 4.596504 21 H 2.804448 4.303854 1.935643 3.264564 4.098021 22 H 3.705869 2.713211 3.232191 1.952283 6.108097 23 H 3.042561 2.996775 3.757759 4.101306 2.106877 24 H 4.292423 2.151154 3.877008 2.916864 5.229909 25 H 3.379917 2.176474 2.907441 2.710249 3.799794 26 H 1.096610 2.965222 2.169140 2.797629 3.350944 27 H 3.106085 1.095669 3.294765 2.194973 4.823906 28 H 2.157338 2.686299 1.100309 2.151697 3.132035 29 H 3.352156 2.211430 2.196225 1.099722 5.172683 30 H 5.214397 5.251415 5.818050 6.304125 3.280370 31 H 2.805146 5.147447 3.484993 4.814195 3.222570 16 17 18 19 20 16 C 0.000000 17 C 1.465908 0.000000 18 C 2.372403 2.703178 0.000000 19 C 3.576155 2.135631 4.438719 0.000000 20 H 6.146716 5.815147 3.953323 6.456628 0.000000 21 H 5.845108 4.551314 6.114733 3.085458 6.650645 22 H 8.555189 7.298636 7.605498 6.061103 5.740687 23 H 3.879029 3.348275 2.099810 4.093262 2.578183 24 H 7.264097 6.544104 5.492522 6.498898 2.300630 25 H 5.696795 5.006243 4.165988 5.150772 2.374873 26 H 5.660929 4.254429 5.439207 2.707353 5.671545 27 H 7.209333 6.184021 5.774616 5.593165 3.548690 28 H 5.159522 4.075403 4.613224 3.493652 4.487488 29 H 7.413111 6.327452 6.395336 5.520100 4.601627 30 H 3.365052 3.792662 1.090887 5.453333 3.472035 31 H 4.604416 3.193214 5.503697 1.082705 7.225353 21 22 23 24 25 21 H 0.000000 22 H 4.573387 0.000000 23 H 5.181315 5.638182 0.000000 24 H 5.691178 3.913130 3.707443 0.000000 25 H 4.520162 4.411587 2.661601 1.778468 0.000000 26 H 3.013637 3.584588 3.976768 5.063003 4.375813 27 H 5.182749 2.490537 3.679314 2.410690 3.067869 28 H 2.226243 4.059239 3.408706 3.673809 2.307971 29 H 3.656675 2.314920 4.666035 2.675305 2.642817 30 H 6.921532 7.934994 2.353426 5.352033 4.245496 31 H 2.859241 5.922432 4.975112 6.994324 5.769183 26 27 28 29 30 26 H 0.000000 27 H 3.443794 0.000000 28 H 3.046952 3.750914 0.000000 29 H 3.854526 2.793918 2.427906 0.000000 30 H 6.149067 5.898424 5.193659 6.692126 0.000000 31 H 2.592778 5.867296 3.879802 5.655353 6.499937 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.279696 3.023541 -0.171565 2 8 0 -2.146871 -2.352288 1.068471 3 8 0 -4.000602 -0.977043 -0.331227 4 8 0 -1.414808 0.480956 -1.034514 5 8 0 4.788354 -0.530278 0.413036 6 7 0 0.308980 -1.008051 -0.544571 7 7 0 1.182155 1.292719 -0.154563 8 7 0 3.520789 1.393689 0.302971 9 7 0 2.257548 -2.110844 -0.269866 10 6 0 -2.109645 2.154283 0.596160 11 6 0 -1.132304 -0.844480 -0.623789 12 6 0 -2.549133 1.002203 -0.309454 13 6 0 -1.868403 -1.021086 0.723735 14 6 0 -3.136727 -0.194742 0.470148 15 6 0 1.273281 -0.071167 -0.257947 16 6 0 3.696662 -0.024373 0.225079 17 6 0 2.465606 -0.754904 -0.090690 18 6 0 2.369962 1.939063 0.110712 19 6 0 0.985121 -2.228166 -0.536319 20 1 0 -1.100241 3.816777 0.356975 21 1 0 -1.335619 -2.742372 1.430864 22 1 0 -4.817187 -0.476793 -0.482695 23 1 0 0.335350 1.810629 -0.392341 24 1 0 -3.006003 2.677734 0.959927 25 1 0 -1.563771 1.771841 1.472051 26 1 0 -1.516183 -1.578024 -1.342888 27 1 0 -3.257907 1.378898 -1.055264 28 1 0 -1.277458 -0.518082 1.503768 29 1 0 -3.620033 0.112842 1.408868 30 1 0 2.274460 3.024663 0.159550 31 1 0 0.460753 -3.149588 -0.756025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6914174 0.2780598 0.2124200 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.9327578364 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -983.349058594 A.U. after 10 cycles Convg = 0.6466D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000166608 RMS 0.000045283 Step number 17 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.25D+00 RLast= 4.80D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00266 0.00409 0.00657 0.00840 0.01163 Eigenvalues --- 0.01367 0.01483 0.01777 0.02147 0.02280 Eigenvalues --- 0.02348 0.02435 0.02443 0.02806 0.02854 Eigenvalues --- 0.03125 0.03283 0.03828 0.04154 0.04448 Eigenvalues --- 0.04905 0.05336 0.05617 0.05715 0.05888 Eigenvalues --- 0.05950 0.06148 0.06594 0.07561 0.07649 Eigenvalues --- 0.07857 0.08823 0.09986 0.11576 0.12854 Eigenvalues --- 0.14047 0.15327 0.15553 0.15998 0.16034 Eigenvalues --- 0.16052 0.16134 0.17217 0.17704 0.20623 Eigenvalues --- 0.21358 0.22872 0.23492 0.23915 0.24447 Eigenvalues --- 0.24893 0.24933 0.25299 0.25723 0.27508 Eigenvalues --- 0.28147 0.31137 0.33872 0.34093 0.34305 Eigenvalues --- 0.34436 0.34513 0.34671 0.35429 0.37852 Eigenvalues --- 0.39590 0.39694 0.40618 0.41375 0.41940 Eigenvalues --- 0.44470 0.45047 0.47094 0.48869 0.50931 Eigenvalues --- 0.51104 0.51259 0.51635 0.51909 0.54216 Eigenvalues --- 0.55803 0.56851 0.60047 0.61511 0.67257 Eigenvalues --- 0.67915 0.990051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.281 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.25186 -0.09843 -0.28329 0.03438 0.08721 DIIS coeff's: 0.02062 -0.00595 -0.02216 0.01706 -0.00131 Cosine: 0.685 > 0.500 Length: 1.595 GDIIS step was calculated using 10 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.00170539 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69498 -0.00009 -0.00008 -0.00017 -0.00025 2.69474 R2 1.83292 -0.00000 -0.00005 0.00003 -0.00001 1.83291 R3 2.65134 0.00003 0.00002 -0.00003 -0.00001 2.65132 R4 1.83374 -0.00000 0.00003 -0.00003 -0.00000 1.83373 R5 2.67279 0.00002 0.00013 0.00006 0.00019 2.67298 R6 1.83216 0.00002 0.00004 0.00004 0.00008 1.83224 R7 2.67600 0.00011 0.00025 -0.00010 0.00014 2.67615 R8 2.72809 0.00009 0.00000 0.00012 0.00012 2.72821 R9 2.30133 -0.00010 -0.00007 -0.00004 -0.00011 2.30122 R10 2.74520 0.00009 -0.00010 0.00014 0.00004 2.74524 R11 2.59779 -0.00017 -0.00021 -0.00017 -0.00038 2.59741 R12 2.63609 -0.00002 -0.00005 0.00004 -0.00001 2.63608 R13 2.59050 -0.00015 -0.00017 -0.00005 -0.00022 2.59028 R14 2.60413 0.00004 -0.00002 0.00010 0.00008 2.60421 R15 1.92886 -0.00014 -0.00023 -0.00008 -0.00031 1.92855 R16 2.70429 0.00014 0.00044 0.00021 0.00065 2.70493 R17 2.43386 -0.00007 -0.00001 -0.00005 -0.00006 2.43380 R18 2.61436 -0.00005 -0.00011 0.00006 -0.00004 2.61432 R19 2.46668 -0.00001 0.00008 -0.00002 0.00006 2.46673 R20 2.89108 -0.00007 -0.00039 0.00022 -0.00016 2.89091 R21 2.07851 0.00001 -0.00005 0.00010 0.00004 2.07856 R22 2.07992 0.00001 0.00008 -0.00003 0.00004 2.07997 R23 2.92074 -0.00005 0.00006 -0.00024 -0.00018 2.92057 R24 2.07229 -0.00001 -0.00001 -0.00006 -0.00007 2.07223 R25 2.91883 0.00002 0.00005 -0.00001 0.00004 2.91887 R26 2.07051 0.00001 0.00009 0.00004 0.00013 2.07065 R27 2.90046 -0.00003 -0.00019 0.00002 -0.00017 2.90030 R28 2.07928 -0.00003 0.00001 -0.00003 -0.00002 2.07926 R29 2.07817 -0.00000 0.00009 -0.00005 0.00004 2.07821 R30 2.61651 0.00001 -0.00009 0.00012 0.00004 2.61655 R31 2.77017 -0.00012 -0.00030 -0.00008 -0.00038 2.76979 R32 2.06148 -0.00008 -0.00016 -0.00004 -0.00019 2.06128 R33 2.04602 0.00001 -0.00004 0.00005 0.00001 2.04602 A1 1.88894 -0.00000 -0.00006 0.00011 0.00005 1.88899 A2 1.88309 0.00002 0.00016 -0.00009 0.00007 1.88316 A3 1.89395 -0.00001 -0.00032 0.00018 -0.00014 1.89381 A4 1.92733 -0.00003 -0.00023 0.00008 -0.00014 1.92719 A5 2.25311 0.00008 0.00020 -0.00047 -0.00026 2.25285 A6 2.18916 -0.00009 -0.00028 0.00020 -0.00007 2.18909 A7 1.82850 -0.00000 -0.00004 0.00015 0.00012 1.82863 A8 2.00851 0.00002 0.00004 0.00001 0.00007 2.00858 A9 2.14410 -0.00000 -0.00038 0.00012 -0.00025 2.14385 A10 2.11993 -0.00002 0.00041 0.00002 0.00046 2.12039 A11 2.11916 -0.00001 -0.00009 0.00012 0.00003 2.11919 A12 1.83499 0.00001 -0.00002 0.00013 0.00011 1.83510 A13 1.88338 0.00003 -0.00034 0.00044 0.00010 1.88348 A14 1.94145 -0.00001 0.00019 -0.00006 0.00013 1.94158 A15 1.93004 0.00001 0.00043 -0.00041 0.00002 1.93006 A16 1.89657 -0.00006 -0.00024 0.00007 -0.00017 1.89641 A17 1.93037 0.00004 -0.00012 0.00025 0.00013 1.93051 A18 1.88215 -0.00000 0.00007 -0.00029 -0.00022 1.88194 A19 1.89561 0.00010 -0.00004 -0.00026 -0.00030 1.89531 A20 1.83881 0.00002 -0.00014 0.00001 -0.00013 1.83868 A21 1.94558 -0.00003 0.00001 0.00012 0.00012 1.94570 A22 1.99556 -0.00007 -0.00020 -0.00014 -0.00034 1.99523 A23 1.88362 -0.00004 -0.00005 0.00031 0.00027 1.88389 A24 1.90558 0.00002 0.00041 -0.00005 0.00037 1.90594 A25 1.92142 0.00007 -0.00035 0.00035 0.00000 1.92142 A26 1.84690 -0.00004 0.00024 -0.00011 0.00014 1.84705 A27 1.86560 0.00001 0.00003 -0.00002 0.00001 1.86560 A28 1.97585 0.00003 0.00051 -0.00006 0.00044 1.97629 A29 1.90695 -0.00007 -0.00008 -0.00027 -0.00035 1.90660 A30 1.94325 0.00001 -0.00038 0.00013 -0.00025 1.94300 A31 2.00112 -0.00002 0.00023 -0.00014 0.00008 2.00120 A32 1.96861 -0.00000 -0.00003 0.00026 0.00023 1.96885 A33 1.94567 0.00000 0.00011 0.00002 0.00014 1.94580 A34 1.75991 -0.00001 -0.00006 0.00002 -0.00003 1.75988 A35 1.88605 0.00001 -0.00037 0.00005 -0.00031 1.88573 A36 1.89106 0.00002 0.00008 -0.00023 -0.00015 1.89090 A37 1.95519 -0.00000 -0.00005 0.00015 0.00010 1.95529 A38 1.87606 -0.00008 -0.00023 -0.00013 -0.00036 1.87570 A39 1.94971 0.00000 -0.00007 -0.00027 -0.00034 1.94937 A40 1.75813 0.00007 0.00009 0.00015 0.00025 1.75838 A41 1.96198 -0.00000 0.00028 0.00009 0.00037 1.96235 A42 1.95273 0.00001 -0.00004 0.00005 0.00001 1.95274 A43 2.27465 -0.00007 -0.00014 -0.00010 -0.00025 2.27440 A44 1.86784 0.00005 0.00010 -0.00001 0.00010 1.86794 A45 2.14058 0.00002 0.00005 0.00010 0.00016 2.14074 A46 2.10996 -0.00003 -0.00012 -0.00012 -0.00025 2.10972 A47 2.18835 0.00006 0.00014 0.00016 0.00030 2.18865 A48 1.98487 -0.00002 -0.00002 -0.00004 -0.00005 1.98481 A49 1.91648 -0.00005 -0.00004 -0.00011 -0.00015 1.91633 A50 2.26872 0.00003 -0.00000 0.00018 0.00016 2.26888 A51 2.09798 0.00002 0.00005 -0.00006 -0.00001 2.09797 A52 2.21469 -0.00003 -0.00005 -0.00012 -0.00017 2.21452 A53 1.98222 0.00001 -0.00002 0.00009 0.00007 1.98229 A54 2.08626 0.00002 0.00007 0.00003 0.00011 2.08636 A55 1.97696 -0.00001 -0.00003 -0.00016 -0.00018 1.97677 A56 2.10414 0.00000 0.00002 0.00009 0.00012 2.10427 A57 2.20189 0.00001 -0.00003 0.00007 0.00004 2.20193 D1 3.00502 -0.00001 -0.00040 0.00144 0.00104 3.00606 D2 0.92621 0.00005 -0.00001 0.00111 0.00110 0.92732 D3 -1.16475 0.00006 -0.00050 0.00178 0.00128 -1.16347 D4 1.39084 0.00003 -0.00011 0.00098 0.00087 1.39171 D5 -2.89113 0.00000 -0.00005 0.00110 0.00105 -2.89008 D6 -0.75900 0.00003 0.00012 0.00100 0.00112 -0.75788 D7 -1.24978 0.00005 0.00549 0.00415 0.00965 -1.24013 D8 3.11771 0.00001 0.00553 0.00398 0.00950 3.12721 D9 0.96923 0.00005 0.00578 0.00418 0.00995 0.97918 D10 -2.44541 -0.00001 -0.00125 -0.00010 -0.00136 -2.44677 D11 -0.30011 -0.00003 -0.00159 -0.00040 -0.00199 -0.30211 D12 1.76470 -0.00001 -0.00118 -0.00039 -0.00157 1.76314 D13 1.98718 0.00009 0.00225 0.00060 0.00285 1.99003 D14 -0.15375 0.00004 0.00168 0.00054 0.00223 -0.15153 D15 -2.22670 0.00005 0.00197 0.00046 0.00243 -2.22427 D16 0.51886 0.00005 -0.00139 -0.00002 -0.00140 0.51746 D17 -1.52879 -0.00001 -0.00106 0.00023 -0.00082 -1.52961 D18 2.63054 0.00004 -0.00143 0.00016 -0.00127 2.62927 D19 -2.81775 0.00002 -0.00208 -0.00093 -0.00301 -2.82076 D20 1.41779 -0.00004 -0.00175 -0.00068 -0.00243 1.41535 D21 -0.70607 0.00002 -0.00213 -0.00075 -0.00288 -0.70895 D22 -0.18145 -0.00000 0.00038 -0.00085 -0.00047 -0.18192 D23 2.97609 -0.00001 -0.00014 -0.00079 -0.00093 2.97516 D24 3.12417 0.00003 0.00100 -0.00011 0.00089 3.12506 D25 -0.00147 0.00003 0.00048 -0.00005 0.00043 -0.00104 D26 -2.98288 -0.00000 0.00000 0.00113 0.00113 -2.98174 D27 0.17873 0.00002 0.00102 0.00096 0.00197 0.18070 D28 0.00254 -0.00002 -0.00053 0.00034 -0.00019 0.00236 D29 -3.11903 0.00001 0.00048 0.00017 0.00065 -3.11838 D30 -3.10864 -0.00000 0.00051 -0.00056 -0.00004 -3.10868 D31 0.01483 0.00000 0.00111 -0.00062 0.00048 0.01532 D32 -0.12138 0.00002 0.00156 0.00048 0.00203 -0.11936 D33 3.00209 0.00002 0.00216 0.00041 0.00255 3.00464 D34 -0.03602 0.00000 0.00000 0.00030 0.00030 -0.03572 D35 3.11272 -0.00001 -0.00017 0.00004 -0.00013 3.11259 D36 -3.02563 -0.00001 -0.00091 -0.00073 -0.00166 -3.02729 D37 0.12312 -0.00002 -0.00108 -0.00100 -0.00209 0.12102 D38 -3.13724 0.00005 0.00080 0.00095 0.00174 -3.13550 D39 0.00328 -0.00002 0.00050 -0.00076 -0.00026 0.00302 D40 0.02690 0.00001 -0.00081 0.00043 -0.00039 0.02651 D41 -3.12223 0.00002 -0.00063 0.00070 0.00006 -3.12216 D42 0.00143 0.00002 -0.00002 0.00044 0.00042 0.00185 D43 -3.13758 0.00001 0.00066 -0.00005 0.00061 -3.13697 D44 -0.00246 -0.00000 0.00034 -0.00048 -0.00014 -0.00260 D45 3.11778 -0.00003 -0.00073 -0.00030 -0.00103 3.11675 D46 0.81459 0.00005 -0.00041 0.00036 -0.00005 0.81454 D47 2.87768 0.00006 -0.00001 0.00043 0.00042 2.87809 D48 -1.22914 0.00003 -0.00019 0.00034 0.00015 -1.22899 D49 2.92172 0.00002 -0.00052 0.00059 0.00007 2.92179 D50 -1.29839 0.00003 -0.00012 0.00066 0.00054 -1.29785 D51 0.87798 0.00000 -0.00030 0.00057 0.00027 0.87825 D52 -1.29861 -0.00000 -0.00065 0.00043 -0.00022 -1.29883 D53 0.76447 0.00001 -0.00025 0.00050 0.00025 0.76472 D54 2.94084 -0.00002 -0.00043 0.00041 -0.00002 2.94082 D55 2.74770 -0.00002 0.00095 0.00033 0.00128 2.74897 D56 0.62787 0.00000 0.00090 0.00007 0.00097 0.62884 D57 -1.35397 -0.00002 0.00097 0.00030 0.00127 -1.35270 D58 -1.45554 0.00008 0.00068 -0.00006 0.00062 -1.45491 D59 2.70782 0.00010 0.00064 -0.00032 0.00032 2.70814 D60 0.72598 0.00008 0.00071 -0.00009 0.00061 0.72659 D61 0.65622 -0.00000 0.00080 0.00021 0.00101 0.65723 D62 -1.46361 0.00002 0.00076 -0.00005 0.00071 -1.46290 D63 2.83774 -0.00000 0.00082 0.00018 0.00100 2.83874 D64 -1.45101 0.00003 -0.00076 -0.00047 -0.00123 -1.45224 D65 0.53858 -0.00003 -0.00100 -0.00048 -0.00148 0.53710 D66 2.61978 0.00003 -0.00086 -0.00029 -0.00116 2.61863 D67 2.72629 -0.00005 -0.00079 -0.00079 -0.00158 2.72470 D68 -1.56731 -0.00010 -0.00103 -0.00081 -0.00183 -1.56914 D69 0.51389 -0.00005 -0.00089 -0.00062 -0.00151 0.51238 D70 0.56973 0.00002 -0.00078 -0.00048 -0.00127 0.56847 D71 2.55932 -0.00004 -0.00102 -0.00050 -0.00151 2.55780 D72 -1.64266 0.00002 -0.00088 -0.00031 -0.00119 -1.64386 D73 -0.78301 0.00002 -0.00021 0.00040 0.00019 -0.78283 D74 -2.83170 0.00002 -0.00012 0.00022 0.00010 -2.83160 D75 1.36361 -0.00002 -0.00048 0.00000 -0.00048 1.36313 D76 1.35958 -0.00000 0.00001 0.00037 0.00038 1.35996 D77 -0.68911 -0.00000 0.00011 0.00019 0.00029 -0.68881 D78 -2.77699 -0.00005 -0.00026 -0.00003 -0.00029 -2.77727 D79 -2.94557 0.00001 -0.00040 0.00036 -0.00004 -2.94560 D80 1.28893 0.00001 -0.00030 0.00018 -0.00012 1.28881 D81 -0.79895 -0.00003 -0.00067 -0.00004 -0.00070 -0.79965 D82 0.00009 -0.00003 -0.00030 -0.00024 -0.00054 -0.00045 D83 3.13940 -0.00002 -0.00090 0.00020 -0.00071 3.13868 D84 -3.12706 -0.00003 -0.00077 -0.00018 -0.00095 -3.12801 D85 0.01225 -0.00002 -0.00137 0.00025 -0.00112 0.01112 D86 -0.02528 -0.00003 -0.00052 -0.00083 -0.00135 -0.02664 D87 3.11912 -0.00004 0.00022 -0.00136 -0.00114 3.11798 D88 3.11744 0.00005 -0.00021 0.00097 0.00076 3.11820 D89 -0.02134 0.00003 0.00053 0.00044 0.00097 -0.02037 Item Value Threshold Converged? Maximum Force 0.000167 0.002500 YES RMS Force 0.000045 0.001667 YES Maximum Displacement 0.011741 0.010000 NO RMS Displacement 0.001705 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.586256 0.000000 3 O 4.840832 2.699108 0.000000 4 O 2.688423 3.603752 3.051765 0.000000 5 O 7.059566 7.198841 8.830887 6.448551 0.000000 6 N 4.352223 3.230489 4.314687 2.329767 4.605331 7 N 3.013020 5.085346 5.660322 2.857509 4.080393 8 N 5.094792 6.836049 7.911034 5.192552 2.306713 9 N 6.238814 4.607148 6.359265 4.559259 3.061205 10 C 1.425993 4.533038 3.773746 2.437584 7.406012 11 C 3.898684 2.483237 2.886063 1.416156 6.018689 12 C 2.390791 3.648940 2.454699 1.443705 7.530288 13 C 4.185717 1.403020 2.379006 2.356414 6.680864 14 C 3.770833 2.448129 1.414481 2.384641 7.931275 15 C 4.016279 4.319148 5.351271 2.850903 3.607770 16 C 5.852452 6.345323 7.775241 5.287286 1.217752 17 C 5.324254 5.015670 6.473901 4.179705 2.387285 18 C 3.820877 6.303166 7.019721 4.212409 3.469621 19 C 5.733743 3.519035 5.143408 3.653622 4.272076 20 H 0.969932 6.299176 5.645045 3.627880 7.323077 21 H 5.986625 0.970371 3.649938 4.059039 6.588644 22 H 4.981150 3.615145 0.969580 3.573101 9.643840 23 H 2.035397 5.060951 5.154091 2.287069 5.094839 24 H 2.092838 5.105271 4.000941 3.366769 8.448556 25 H 2.085329 4.187452 4.092854 2.823561 6.840901 26 H 4.754658 2.610624 2.748552 2.084535 6.628198 27 H 2.719754 4.434302 2.573770 2.050414 8.398826 28 H 3.919746 2.076053 3.315338 2.730215 6.161303 29 H 4.055878 2.891811 2.088075 3.312004 8.490181 30 H 3.572056 7.020152 7.458116 4.635101 4.361415 31 H 6.442967 3.278413 4.979365 4.096576 5.192165 6 7 8 9 10 6 N 0.000000 7 N 2.491171 0.000000 8 N 4.098775 2.385016 0.000000 9 N 2.255662 3.571122 3.769182 0.000000 10 C 4.143722 3.487038 5.691081 6.167308 0.000000 11 C 1.452720 3.184268 5.245318 3.635782 3.383128 12 C 3.502491 3.745720 6.112983 5.726703 1.529806 13 C 2.519540 3.928035 5.919925 4.379884 3.188800 14 C 3.682721 4.610075 6.845782 5.770818 2.567164 15 C 1.374492 1.370716 2.740615 2.264653 4.140982 16 C 3.610290 2.863864 1.431390 2.582411 6.214890 17 C 2.218296 2.417477 2.425942 1.383438 5.467446 18 C 3.655209 1.378091 1.287910 4.069436 4.512985 19 C 1.394955 3.546786 4.500272 1.305340 5.485031 20 H 5.109564 3.445306 5.221775 6.844613 1.959503 21 H 3.100547 5.013279 6.477393 4.022640 5.029074 22 H 5.150571 6.259143 8.577201 7.260806 3.923044 23 H 2.822030 1.020545 3.287014 4.368551 2.661302 24 H 5.182475 4.552821 6.686955 7.222873 1.099926 25 H 3.915142 3.230381 5.233118 5.721872 1.100671 26 H 2.072241 4.113971 6.074846 3.960182 4.248106 27 H 4.321874 4.531167 6.913206 6.573495 2.155393 28 H 2.636218 3.475332 5.302138 4.261305 2.944554 29 H 4.528584 5.186512 7.338231 6.502805 2.666820 30 H 4.540704 2.071576 2.057611 5.153481 4.492639 31 H 2.157369 4.540270 5.579190 2.131677 6.048677 11 12 13 14 15 11 C 0.000000 12 C 2.348710 0.000000 13 C 1.545497 2.371808 0.000000 14 C 2.373973 1.544601 1.534770 0.000000 15 C 2.552855 3.970814 3.425479 4.471116 0.000000 16 C 4.970700 6.352012 5.674789 6.839159 2.471327 17 C 3.638131 5.318250 4.417005 5.657417 1.384618 18 C 4.532931 5.024849 5.205677 5.916124 2.319397 19 C 2.530922 4.793477 3.343167 4.703932 2.193836 20 H 4.764940 3.234973 4.913808 4.500480 4.600236 21 H 2.804889 4.304119 1.935682 3.264534 4.097613 22 H 3.702263 2.708887 3.231999 1.952307 6.104377 23 H 3.041045 2.996096 3.756683 4.100251 2.106496 24 H 4.293331 2.150971 3.878407 2.916848 5.232530 25 H 3.382425 2.176510 2.910236 2.710923 3.803235 26 H 1.096574 2.964552 2.169302 2.797309 3.350615 27 H 3.105296 1.095740 3.294478 2.194869 4.823827 28 H 2.157011 2.686317 1.100297 2.151496 3.131515 29 H 3.352063 2.211730 2.196170 1.099744 5.172599 30 H 5.213532 5.250992 5.817855 6.303704 3.280263 31 H 2.805335 5.147486 3.483519 4.813180 3.222512 16 17 18 19 20 16 C 0.000000 17 C 1.465709 0.000000 18 C 2.372697 2.703372 0.000000 19 C 3.576081 2.135729 4.438773 0.000000 20 H 6.150643 5.818902 3.957189 6.459535 0.000000 21 H 5.844044 4.550036 6.114479 3.083197 6.652651 22 H 8.551540 7.295193 7.601214 6.057873 5.736194 23 H 3.879038 3.348141 2.099975 4.092649 2.582120 24 H 7.266717 6.546446 5.495365 6.500230 2.301033 25 H 5.699476 5.009153 4.168196 5.153445 2.374352 26 H 5.660784 4.254722 5.438282 2.708369 5.672075 27 H 7.209166 6.183952 5.774445 5.592717 3.548620 28 H 5.158423 4.074036 4.612903 3.491604 4.489517 29 H 7.412429 6.326651 6.395339 5.518633 4.602046 30 H 3.365308 3.792754 1.090784 5.453245 3.475737 31 H 4.604341 3.193300 5.503721 1.082709 7.227971 21 22 23 24 25 21 H 0.000000 22 H 4.575266 0.000000 23 H 5.180263 5.632777 0.000000 24 H 5.692671 3.909730 3.709746 0.000000 25 H 4.523179 4.410194 2.663216 1.778365 0.000000 26 H 3.015135 3.580061 3.974788 5.062785 4.377780 27 H 5.182492 2.483774 3.678913 2.410273 3.067767 28 H 2.226083 4.059494 3.407623 3.676048 2.311298 29 H 3.656268 2.317978 4.665554 2.675802 2.643112 30 H 6.921409 7.930436 2.353723 5.354947 4.247104 31 H 2.856983 5.919707 4.974406 6.995349 5.771871 26 27 28 29 30 26 H 0.000000 27 H 3.441802 0.000000 28 H 3.046969 3.750837 0.000000 29 H 3.854290 2.794524 2.427914 0.000000 30 H 6.147722 5.898197 5.193583 6.692363 0.000000 31 H 2.594284 5.866730 3.878020 5.653876 6.499806 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.283493 3.024870 -0.170657 2 8 0 -2.144744 -2.354041 1.067014 3 8 0 -3.999628 -0.978958 -0.330746 4 8 0 -1.413914 0.481879 -1.033100 5 8 0 4.788241 -0.528880 0.414466 6 7 0 0.309614 -1.007916 -0.545479 7 7 0 1.181858 1.292786 -0.155741 8 7 0 3.520288 1.394814 0.302116 9 7 0 2.257845 -2.110512 -0.268548 10 6 0 -2.112162 2.154434 0.596876 11 6 0 -1.131706 -0.844339 -0.624442 12 6 0 -2.549388 1.001409 -0.308481 13 6 0 -1.867214 -1.022438 0.723099 14 6 0 -3.135863 -0.196404 0.470674 15 6 0 1.273557 -0.070969 -0.258822 16 6 0 3.696681 -0.023548 0.224583 17 6 0 2.465919 -0.754440 -0.090576 18 6 0 2.369318 1.939769 0.109751 19 6 0 0.985571 -2.228116 -0.535759 20 1 0 -1.104795 3.818121 0.358105 21 1 0 -1.333384 -2.743690 1.429626 22 1 0 -4.813055 -0.475533 -0.488813 23 1 0 0.334363 1.809841 -0.392215 24 1 0 -3.009649 2.676300 0.960208 25 1 0 -1.566048 1.773291 1.473214 26 1 0 -1.515797 -1.576739 -1.344539 27 1 0 -3.258455 1.377088 -1.054627 28 1 0 -1.276120 -0.519556 1.503081 29 1 0 -3.619156 0.109930 1.409835 30 1 0 2.273391 3.025245 0.158218 31 1 0 0.461492 -3.149633 -0.755776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6911214 0.2781043 0.2124046 309 basis functions, 580 primitive gaussians, 309 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.9137558116 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) SCF Done: E(RB+HF-LYP) = -983.349060718 A.U. after 8 cycles Convg = 0.9729D-08 -V/T = 2.0088 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000086198 RMS 0.000022942 Step number 18 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+00 RLast= 2.03D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00229 0.00399 0.00689 0.00727 0.01113 Eigenvalues --- 0.01363 0.01491 0.01738 0.02199 0.02301 Eigenvalues --- 0.02333 0.02434 0.02468 0.02804 0.02861 Eigenvalues --- 0.03222 0.03414 0.03816 0.04235 0.04867 Eigenvalues --- 0.05024 0.05319 0.05614 0.05700 0.05895 Eigenvalues --- 0.05959 0.06108 0.06562 0.07321 0.07584 Eigenvalues --- 0.07903 0.08647 0.10030 0.11578 0.12906 Eigenvalues --- 0.13951 0.15405 0.15630 0.16005 0.16034 Eigenvalues --- 0.16053 0.16116 0.17211 0.17636 0.20646 Eigenvalues --- 0.21202 0.22838 0.23490 0.23958 0.24297 Eigenvalues --- 0.24898 0.24923 0.25100 0.25609 0.27439 Eigenvalues --- 0.28214 0.31071 0.33869 0.34093 0.34325 Eigenvalues --- 0.34436 0.34510 0.34724 0.35893 0.37863 Eigenvalues --- 0.39582 0.40073 0.40386 0.41367 0.41766 Eigenvalues --- 0.44296 0.45040 0.46846 0.48816 0.50864 Eigenvalues --- 0.51079 0.51153 0.51569 0.51907 0.54055 Eigenvalues --- 0.55568 0.56893 0.59984 0.61459 0.67183 Eigenvalues --- 0.72587 0.986541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Cosine: 0.061 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88154 0.40284 -0.35240 -0.04009 0.04858 DIIS coeff's: 0.06245 0.00682 -0.00139 -0.01096 0.00388 DIIS coeff's: -0.00041 -0.00086 Cosine: 0.702 > 0.500 Length: 1.054 GDIIS step was calculated using 12 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00104308 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.69474 -0.00005 -0.00005 -0.00014 -0.00019 2.69455 R2 1.83291 -0.00000 -0.00003 0.00001 -0.00001 1.83289 R3 2.65132 0.00002 0.00001 0.00001 0.00002 2.65135 R4 1.83373 -0.00000 0.00001 -0.00002 -0.00001 1.83373 R5 2.67298 -0.00000 0.00008 -0.00002 0.00006 2.67304 R6 1.83224 0.00000 0.00002 0.00001 0.00003 1.83227 R7 2.67615 0.00002 0.00015 -0.00015 -0.00000 2.67614 R8 2.72821 0.00003 0.00004 0.00002 0.00006 2.72826 R9 2.30122 -0.00004 -0.00005 -0.00002 -0.00007 2.30115 R10 2.74524 0.00009 0.00002 0.00012 0.00013 2.74538 R11 2.59741 -0.00002 -0.00018 0.00000 -0.00017 2.59724 R12 2.63608 0.00000 -0.00003 0.00003 0.00000 2.63608 R13 2.59028 -0.00006 -0.00011 -0.00002 -0.00013 2.59015 R14 2.60421 0.00003 0.00003 0.00006 0.00009 2.60430 R15 1.92855 -0.00006 -0.00008 -0.00009 -0.00018 1.92837 R16 2.70493 0.00000 0.00021 0.00004 0.00025 2.70519 R17 2.43380 -0.00005 -0.00002 -0.00005 -0.00008 2.43372 R18 2.61432 -0.00002 -0.00005 0.00002 -0.00003 2.61429 R19 2.46673 -0.00003 0.00002 -0.00004 -0.00002 2.46671 R20 2.89091 -0.00008 -0.00027 -0.00002 -0.00029 2.89062 R21 2.07856 0.00001 -0.00004 0.00008 0.00005 2.07860 R22 2.07997 0.00001 0.00008 -0.00004 0.00004 2.08001 R23 2.92057 -0.00002 -0.00009 -0.00005 -0.00014 2.92042 R24 2.07223 0.00000 0.00001 -0.00003 -0.00002 2.07220 R25 2.91887 -0.00003 0.00002 -0.00004 -0.00002 2.91885 R26 2.07065 0.00000 0.00007 -0.00002 0.00005 2.07070 R27 2.90030 -0.00000 0.00001 -0.00009 -0.00007 2.90022 R28 2.07926 -0.00001 -0.00001 -0.00000 -0.00002 2.07924 R29 2.07821 -0.00000 0.00005 -0.00003 0.00001 2.07823 R30 2.61655 0.00002 -0.00010 0.00014 0.00004 2.61659 R31 2.76979 -0.00003 -0.00012 -0.00005 -0.00017 2.76962 R32 2.06128 -0.00002 -0.00006 -0.00003 -0.00008 2.06120 R33 2.04602 -0.00000 0.00004 -0.00003 0.00001 2.04603 A1 1.88899 -0.00001 0.00005 -0.00011 -0.00006 1.88893 A2 1.88316 0.00001 0.00009 -0.00004 0.00005 1.88322 A3 1.89381 -0.00000 -0.00011 0.00004 -0.00007 1.89374 A4 1.92719 -0.00001 -0.00002 -0.00021 -0.00025 1.92694 A5 2.25285 0.00008 0.00002 -0.00012 -0.00009 2.25275 A6 2.18909 -0.00005 -0.00003 -0.00005 -0.00008 2.18900 A7 1.82863 -0.00002 -0.00004 0.00002 -0.00002 1.82861 A8 2.00858 0.00001 -0.00003 0.00006 0.00003 2.00861 A9 2.14385 0.00003 -0.00011 0.00015 0.00005 2.14390 A10 2.12039 -0.00004 0.00014 -0.00016 -0.00002 2.12037 A11 2.11919 -0.00000 -0.00003 0.00005 0.00003 2.11922 A12 1.83510 0.00000 0.00001 0.00004 0.00004 1.83515 A13 1.88348 -0.00003 -0.00018 0.00007 -0.00011 1.88338 A14 1.94158 0.00002 0.00022 -0.00004 0.00018 1.94176 A15 1.93006 0.00003 0.00015 0.00010 0.00026 1.93032 A16 1.89641 -0.00004 -0.00032 -0.00004 -0.00036 1.89605 A17 1.93051 0.00001 0.00011 -0.00003 0.00008 1.93058 A18 1.88194 0.00000 0.00001 -0.00006 -0.00006 1.88188 A19 1.89531 0.00007 0.00017 0.00001 0.00019 1.89550 A20 1.83868 -0.00000 -0.00021 0.00021 -0.00001 1.83867 A21 1.94570 -0.00001 0.00010 -0.00010 0.00000 1.94570 A22 1.99523 -0.00003 -0.00013 0.00003 -0.00010 1.99513 A23 1.88389 -0.00003 -0.00005 -0.00006 -0.00011 1.88378 A24 1.90594 0.00001 0.00012 -0.00009 0.00003 1.90597 A25 1.92142 0.00003 -0.00022 0.00016 -0.00006 1.92136 A26 1.84705 0.00000 0.00002 0.00007 0.00008 1.84712 A27 1.86560 -0.00000 0.00016 -0.00008 0.00008 1.86568 A28 1.97629 -0.00003 0.00018 -0.00019 -0.00000 1.97629 A29 1.90660 -0.00001 0.00011 -0.00023 -0.00012 1.90648 A30 1.94300 0.00001 -0.00026 0.00029 0.00003 1.94303 A31 2.00120 -0.00001 0.00001 -0.00006 -0.00004 2.00116 A32 1.96885 -0.00001 0.00007 0.00009 0.00016 1.96901 A33 1.94580 0.00000 0.00011 -0.00000 0.00010 1.94591 A34 1.75988 0.00001 -0.00006 -0.00013 -0.00020 1.75968 A35 1.88573 0.00001 -0.00024 0.00024 0.00000 1.88573 A36 1.89090 0.00001 0.00009 -0.00015 -0.00006 1.89084 A37 1.95529 0.00000 -0.00004 0.00014 0.00010 1.95539 A38 1.87570 -0.00002 -0.00005 -0.00015 -0.00020 1.87550 A39 1.94937 -0.00000 0.00004 -0.00014 -0.00010 1.94927 A40 1.75838 0.00001 -0.00007 -0.00003 -0.00011 1.75827 A41 1.96235 0.00000 0.00015 0.00006 0.00022 1.96257 A42 1.95274 0.00001 -0.00005 0.00013 0.00008 1.95282 A43 2.27440 0.00001 -0.00019 0.00008 -0.00011 2.27429 A44 1.86794 0.00001 0.00012 -0.00002 0.00009 1.86803 A45 2.14074 -0.00002 0.00008 -0.00006 0.00002 2.14076 A46 2.10972 -0.00001 -0.00005 -0.00006 -0.00011 2.10961 A47 2.18865 0.00002 0.00010 0.00007 0.00017 2.18882 A48 1.98481 -0.00001 -0.00005 -0.00001 -0.00006 1.98476 A49 1.91633 -0.00001 -0.00007 -0.00004 -0.00010 1.91623 A50 2.26888 -0.00001 0.00004 0.00003 0.00006 2.26895 A51 2.09797 0.00002 0.00003 0.00001 0.00004 2.09800 A52 2.21452 0.00000 -0.00001 -0.00006 -0.00007 2.21445 A53 1.98229 -0.00001 -0.00005 0.00004 -0.00001 1.98227 A54 2.08636 0.00001 0.00006 0.00002 0.00008 2.08645 A55 1.97677 0.00002 -0.00002 0.00000 -0.00002 1.97675 A56 2.10427 -0.00002 -0.00002 0.00000 -0.00002 2.10425 A57 2.20193 -0.00001 0.00003 -0.00001 0.00002 2.20196 D1 3.00606 0.00001 0.00014 0.00190 0.00204 3.00810 D2 0.92732 0.00006 0.00052 0.00192 0.00244 0.92976 D3 -1.16347 0.00002 0.00026 0.00196 0.00222 -1.16125 D4 1.39171 0.00002 0.00013 0.00147 0.00160 1.39331 D5 -2.89008 0.00001 0.00010 0.00133 0.00143 -2.88864 D6 -0.75788 0.00002 0.00036 0.00119 0.00155 -0.75633 D7 -1.24013 0.00001 0.00147 0.00256 0.00403 -1.23611 D8 3.12721 0.00002 0.00160 0.00261 0.00421 3.13142 D9 0.97918 0.00002 0.00167 0.00264 0.00431 0.98350 D10 -2.44677 -0.00002 -0.00081 -0.00009 -0.00090 -2.44767 D11 -0.30211 -0.00001 -0.00099 0.00007 -0.00092 -0.30303 D12 1.76314 -0.00001 -0.00092 0.00003 -0.00089 1.76225 D13 1.99003 -0.00000 0.00086 -0.00026 0.00060 1.99063 D14 -0.15153 0.00001 0.00076 -0.00017 0.00059 -0.15094 D15 -2.22427 -0.00000 0.00097 -0.00049 0.00048 -2.22379 D16 0.51746 0.00003 -0.00031 0.00101 0.00070 0.51816 D17 -1.52961 0.00000 -0.00008 0.00072 0.00064 -1.52897 D18 2.62927 0.00004 -0.00012 0.00087 0.00075 2.63002 D19 -2.82076 0.00001 -0.00063 -0.00016 -0.00079 -2.82155 D20 1.41535 -0.00002 -0.00040 -0.00045 -0.00085 1.41450 D21 -0.70895 0.00001 -0.00044 -0.00031 -0.00074 -0.70969 D22 -0.18192 -0.00002 0.00024 -0.00102 -0.00078 -0.18271 D23 2.97516 -0.00002 -0.00021 -0.00067 -0.00088 2.97428 D24 3.12506 0.00000 0.00050 -0.00003 0.00048 3.12554 D25 -0.00104 0.00001 0.00006 0.00033 0.00038 -0.00066 D26 -2.98174 -0.00001 0.00004 0.00065 0.00069 -2.98105 D27 0.18070 0.00001 0.00062 0.00079 0.00141 0.18211 D28 0.00236 -0.00002 -0.00021 -0.00030 -0.00051 0.00185 D29 -3.11838 0.00000 0.00037 -0.00017 0.00021 -3.11817 D30 -3.10868 0.00001 0.00013 0.00009 0.00022 -3.10846 D31 0.01532 0.00000 0.00064 -0.00031 0.00033 0.01565 D32 -0.11936 -0.00000 0.00022 0.00046 0.00068 -0.11868 D33 3.00464 -0.00001 0.00073 0.00006 0.00079 3.00543 D34 -0.03572 -0.00001 -0.00009 -0.00010 -0.00020 -0.03592 D35 3.11259 -0.00001 -0.00022 -0.00005 -0.00027 3.11232 D36 -3.02729 -0.00000 -0.00016 -0.00049 -0.00065 -3.02794 D37 0.12102 -0.00000 -0.00028 -0.00044 -0.00073 0.12030 D38 -3.13550 -0.00003 0.00011 -0.00043 -0.00033 -3.13582 D39 0.00302 0.00002 0.00041 0.00027 0.00068 0.00370 D40 0.02651 -0.00001 -0.00044 0.00010 -0.00034 0.02617 D41 -3.12216 -0.00001 -0.00031 0.00005 -0.00026 -3.12242 D42 0.00185 -0.00001 -0.00023 0.00008 -0.00015 0.00170 D43 -3.13697 -0.00002 0.00017 -0.00065 -0.00048 -3.13745 D44 -0.00260 0.00002 0.00027 0.00014 0.00041 -0.00219 D45 3.11675 -0.00000 -0.00035 -0.00000 -0.00036 3.11639 D46 0.81454 0.00002 -0.00002 -0.00034 -0.00036 0.81418 D47 2.87809 0.00002 -0.00004 -0.00027 -0.00031 2.87779 D48 -1.22899 0.00001 -0.00016 -0.00021 -0.00036 -1.22936 D49 2.92179 0.00001 -0.00005 -0.00037 -0.00042 2.92137 D50 -1.29785 0.00001 -0.00006 -0.00030 -0.00036 -1.29821 D51 0.87825 0.00000 -0.00018 -0.00024 -0.00041 0.87783 D52 -1.29883 -0.00000 -0.00017 -0.00049 -0.00066 -1.29949 D53 0.76472 -0.00000 -0.00018 -0.00042 -0.00060 0.76412 D54 2.94082 -0.00001 -0.00030 -0.00035 -0.00066 2.94016 D55 2.74897 -0.00001 0.00088 0.00005 0.00092 2.74990 D56 0.62884 0.00000 0.00083 0.00005 0.00088 0.62972 D57 -1.35270 -0.00001 0.00084 0.00019 0.00103 -1.35167 D58 -1.45491 0.00006 0.00088 0.00022 0.00110 -1.45382 D59 2.70814 0.00007 0.00083 0.00023 0.00105 2.70919 D60 0.72659 0.00006 0.00084 0.00037 0.00121 0.72780 D61 0.65723 0.00000 0.00082 0.00009 0.00091 0.65815 D62 -1.46290 0.00002 0.00077 0.00010 0.00087 -1.46203 D63 2.83874 -0.00000 0.00078 0.00024 0.00102 2.83976 D64 -1.45224 0.00001 -0.00010 0.00033 0.00022 -1.45201 D65 0.53710 -0.00001 -0.00021 0.00019 -0.00002 0.53708 D66 2.61863 0.00000 -0.00025 0.00035 0.00011 2.61873 D67 2.72470 -0.00001 0.00005 0.00019 0.00024 2.72495 D68 -1.56914 -0.00003 -0.00005 0.00005 -0.00000 -1.56915 D69 0.51238 -0.00001 -0.00009 0.00022 0.00013 0.51251 D70 0.56847 0.00001 -0.00003 0.00042 0.00038 0.56885 D71 2.55780 -0.00001 -0.00014 0.00028 0.00014 2.55794 D72 -1.64386 0.00001 -0.00017 0.00044 0.00027 -1.64359 D73 -0.78283 0.00001 -0.00051 0.00013 -0.00037 -0.78320 D74 -2.83160 0.00001 -0.00041 0.00005 -0.00036 -2.83196 D75 1.36313 0.00000 -0.00052 -0.00007 -0.00059 1.36254 D76 1.35996 -0.00001 -0.00049 0.00003 -0.00046 1.35950 D77 -0.68881 -0.00000 -0.00039 -0.00006 -0.00045 -0.68926 D78 -2.77727 -0.00002 -0.00051 -0.00017 -0.00068 -2.77795 D79 -2.94560 0.00001 -0.00076 0.00019 -0.00057 -2.94618 D80 1.28881 0.00001 -0.00066 0.00010 -0.00056 1.28825 D81 -0.79965 -0.00000 -0.00077 -0.00001 -0.00078 -0.80044 D82 -0.00045 0.00000 0.00010 -0.00026 -0.00016 -0.00061 D83 3.13868 0.00001 -0.00024 0.00038 0.00013 3.13882 D84 -3.12801 0.00001 -0.00030 0.00005 -0.00025 -3.12826 D85 0.01112 0.00001 -0.00065 0.00070 0.00005 0.01117 D86 -0.02664 0.00004 -0.00000 0.00088 0.00088 -0.02575 D87 3.11798 0.00003 0.00043 0.00009 0.00052 3.11850 D88 3.11820 -0.00002 -0.00032 0.00014 -0.00018 3.11802 D89 -0.02037 -0.00003 0.00011 -0.00065 -0.00054 -0.02091 Item Value Threshold Converged? Maximum Force 0.000086 0.002500 YES RMS Force 0.000023 0.001667 YES Maximum Displacement 0.005183 0.010000 YES RMS Displacement 0.001043 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,10) 1.426 -DE/DX = 0.0 ! ! R2 R(1,20) 0.9699 -DE/DX = 0.0 ! ! R3 R(2,13) 1.403 -DE/DX = 0.0 ! ! R4 R(2,21) 0.9704 -DE/DX = 0.0 ! ! R5 R(3,14) 1.4145 -DE/DX = 0.0 ! ! R6 R(3,22) 0.9696 -DE/DX = 0.0 ! ! R7 R(4,11) 1.4162 -DE/DX = 0.0 ! ! R8 R(4,12) 1.4437 -DE/DX = 0.0 ! ! R9 R(5,16) 1.2178 -DE/DX = 0.0 ! ! R10 R(6,11) 1.4527 -DE/DX = 0.0001 ! ! R11 R(6,15) 1.3745 -DE/DX = 0.0 ! ! R12 R(6,19) 1.395 -DE/DX = 0.0 ! ! R13 R(7,15) 1.3707 -DE/DX = -0.0001 ! ! R14 R(7,18) 1.3781 -DE/DX = 0.0 ! ! R15 R(7,23) 1.0205 -DE/DX = -0.0001 ! ! R16 R(8,16) 1.4314 -DE/DX = 0.0 ! ! R17 R(8,18) 1.2879 -DE/DX = 0.0 ! ! R18 R(9,17) 1.3834 -DE/DX = 0.0 ! ! R19 R(9,19) 1.3053 -DE/DX = 0.0 ! ! R20 R(10,12) 1.5298 -DE/DX = -0.0001 ! ! R21 R(10,24) 1.0999 -DE/DX = 0.0 ! ! R22 R(10,25) 1.1007 -DE/DX = 0.0 ! ! R23 R(11,13) 1.5455 -DE/DX = 0.0 ! ! R24 R(11,26) 1.0966 -DE/DX = 0.0 ! ! R25 R(12,14) 1.5446 -DE/DX = 0.0 ! ! R26 R(12,27) 1.0957 -DE/DX = 0.0 ! ! R27 R(13,14) 1.5348 -DE/DX = 0.0 ! ! R28 R(13,28) 1.1003 -DE/DX = 0.0 ! ! R29 R(14,29) 1.0997 -DE/DX = 0.0 ! ! R30 R(15,17) 1.3846 -DE/DX = 0.0 ! ! R31 R(16,17) 1.4657 -DE/DX = 0.0 ! ! R32 R(18,30) 1.0908 -DE/DX = 0.0 ! ! R33 R(19,31) 1.0827 -DE/DX = 0.0 ! ! A1 A(10,1,20) 108.2313 -DE/DX = 0.0 ! ! A2 A(13,2,21) 107.8973 -DE/DX = 0.0 ! ! A3 A(14,3,22) 108.5072 -DE/DX = 0.0 ! ! A4 A(11,4,12) 110.42 -DE/DX = 0.0 ! ! A5 A(11,6,15) 129.0785 -DE/DX = 0.0001 ! ! A6 A(11,6,19) 125.4254 -DE/DX = -0.0001 ! ! A7 A(15,6,19) 104.7726 -DE/DX = 0.0 ! ! A8 A(15,7,18) 115.0834 -DE/DX = 0.0 ! ! A9 A(15,7,23) 122.8337 -DE/DX = 0.0 ! ! A10 A(18,7,23) 121.4894 -DE/DX = 0.0 ! ! A11 A(16,8,18) 121.4207 -DE/DX = 0.0 ! ! A12 A(17,9,19) 105.1437 -DE/DX = 0.0 ! ! A13 A(1,10,12) 107.9155 -DE/DX = 0.0 ! ! A14 A(1,10,24) 111.2445 -DE/DX = 0.0 ! ! A15 A(1,10,25) 110.5843 -DE/DX = 0.0 ! ! A16 A(12,10,24) 108.6561 -DE/DX = 0.0 ! ! A17 A(12,10,25) 110.6098 -DE/DX = 0.0 ! ! A18 A(24,10,25) 107.8269 -DE/DX = 0.0 ! ! A19 A(4,11,6) 108.5933 -DE/DX = 0.0001 ! ! A20 A(4,11,13) 105.3485 -DE/DX = 0.0 ! ! A21 A(4,11,26) 111.4805 -DE/DX = 0.0 ! ! A22 A(6,11,13) 114.318 -DE/DX = 0.0 ! ! A23 A(6,11,26) 107.939 -DE/DX = 0.0 ! ! A24 A(13,11,26) 109.2025 -DE/DX = 0.0 ! ! A25 A(4,12,10) 110.0892 -DE/DX = 0.0 ! ! A26 A(4,12,14) 105.828 -DE/DX = 0.0 ! ! A27 A(4,12,27) 106.8911 -DE/DX = 0.0 ! ! A28 A(10,12,14) 113.2331 -DE/DX = 0.0 ! ! A29 A(10,12,27) 109.2403 -DE/DX = 0.0 ! ! A30 A(14,12,27) 111.3258 -DE/DX = 0.0 ! ! A31 A(2,13,11) 114.6603 -DE/DX = 0.0 ! ! A32 A(2,13,14) 112.8067 -DE/DX = 0.0 ! ! A33 A(2,13,28) 111.4862 -DE/DX = 0.0 ! ! A34 A(11,13,14) 100.8336 -DE/DX = 0.0 ! ! A35 A(11,13,28) 108.0445 -DE/DX = 0.0 ! ! A36 A(14,13,28) 108.3407 -DE/DX = 0.0 ! ! A37 A(3,14,12) 112.0299 -DE/DX = 0.0 ! ! A38 A(3,14,13) 107.4694 -DE/DX = 0.0 ! ! A39 A(3,14,29) 111.6908 -DE/DX = 0.0 ! ! A40 A(12,14,13) 100.7477 -DE/DX = 0.0 ! ! A41 A(12,14,29) 112.4347 -DE/DX = 0.0 ! ! A42 A(13,14,29) 111.8837 -DE/DX = 0.0 ! ! A43 A(6,15,7) 130.3138 -DE/DX = 0.0 ! ! A44 A(6,15,17) 107.025 -DE/DX = 0.0 ! ! A45 A(7,15,17) 122.6552 -DE/DX = 0.0 ! ! A46 A(5,16,8) 120.8779 -DE/DX = 0.0 ! ! A47 A(5,16,17) 125.4004 -DE/DX = 0.0 ! ! A48 A(8,16,17) 113.7215 -DE/DX = 0.0 ! ! A49 A(9,17,15) 109.7978 -DE/DX = 0.0 ! ! A50 A(9,17,16) 129.9974 -DE/DX = 0.0 ! ! A51 A(15,17,16) 120.2046 -DE/DX = 0.0 ! ! A52 A(7,18,8) 126.8825 -DE/DX = 0.0 ! ! A53 A(7,18,30) 113.5766 -DE/DX = 0.0 ! ! A54 A(8,18,30) 119.5398 -DE/DX = 0.0 ! ! A55 A(6,19,9) 113.2607 -DE/DX = 0.0 ! ! A56 A(6,19,31) 120.5656 -DE/DX = 0.0 ! ! A57 A(9,19,31) 126.1614 -DE/DX = 0.0 ! ! D1 D(20,1,10,12) 172.2346 -DE/DX = 0.0 ! ! D2 D(20,1,10,24) 53.1313 -DE/DX = 0.0001 ! ! D3 D(20,1,10,25) -66.662 -DE/DX = 0.0 ! ! D4 D(21,2,13,11) 79.7393 -DE/DX = 0.0 ! ! D5 D(21,2,13,14) -165.5891 -DE/DX = 0.0 ! ! D6 D(21,2,13,28) -43.4233 -DE/DX = 0.0 ! ! D7 D(22,3,14,12) -71.0543 -DE/DX = 0.0 ! ! D8 D(22,3,14,13) 179.1759 -DE/DX = 0.0 ! ! D9 D(22,3,14,29) 56.1031 -DE/DX = 0.0 ! ! D10 D(12,4,11,6) -140.1895 -DE/DX = 0.0 ! ! D11 D(12,4,11,13) -17.3094 -DE/DX = 0.0 ! ! D12 D(12,4,11,26) 101.0203 -DE/DX = 0.0 ! ! D13 D(11,4,12,10) 114.02 -DE/DX = 0.0 ! ! D14 D(11,4,12,14) -8.6818 -DE/DX = 0.0 ! ! D15 D(11,4,12,27) -127.4411 -DE/DX = 0.0 ! ! D16 D(15,6,11,4) 29.6485 -DE/DX = 0.0 ! ! D17 D(15,6,11,13) -87.6403 -DE/DX = 0.0 ! ! D18 D(15,6,11,26) 150.6461 -DE/DX = 0.0 ! ! D19 D(19,6,11,4) -161.6174 -DE/DX = 0.0 ! ! D20 D(19,6,11,13) 81.0938 -DE/DX = 0.0 ! ! D21 D(19,6,11,26) -40.6198 -DE/DX = 0.0 ! ! D22 D(11,6,15,7) -10.4235 -DE/DX = 0.0 ! ! D23 D(11,6,15,17) 170.4642 -DE/DX = 0.0 ! ! D24 D(19,6,15,7) 179.0527 -DE/DX = 0.0 ! ! D25 D(19,6,15,17) -0.0597 -DE/DX = 0.0 ! ! D26 D(11,6,19,9) -170.8414 -DE/DX = 0.0 ! ! D27 D(11,6,19,31) 10.3536 -DE/DX = 0.0 ! ! D28 D(15,6,19,9) 0.1351 -DE/DX = 0.0 ! ! D29 D(15,6,19,31) -178.67 -DE/DX = 0.0 ! ! D30 D(18,7,15,6) -178.1143 -DE/DX = 0.0 ! ! D31 D(18,7,15,17) 0.8776 -DE/DX = 0.0 ! ! D32 D(23,7,15,6) -6.8388 -DE/DX = 0.0 ! ! D33 D(23,7,15,17) 172.1531 -DE/DX = 0.0 ! ! D34 D(15,7,18,8) -2.0465 -DE/DX = 0.0 ! ! D35 D(15,7,18,30) 178.3384 -DE/DX = 0.0 ! ! D36 D(23,7,18,8) -173.4508 -DE/DX = 0.0 ! ! D37 D(23,7,18,30) 6.9341 -DE/DX = 0.0 ! ! D38 D(18,8,16,5) -179.6507 -DE/DX = 0.0 ! ! D39 D(18,8,16,17) 0.1728 -DE/DX = 0.0 ! ! D40 D(16,8,18,7) 1.5188 -DE/DX = 0.0 ! ! D41 D(16,8,18,30) -178.8867 -DE/DX = 0.0 ! ! D42 D(19,9,17,15) 0.1057 -DE/DX = 0.0 ! ! D43 D(19,9,17,16) -179.7353 -DE/DX = 0.0 ! ! D44 D(17,9,19,6) -0.1491 -DE/DX = 0.0 ! ! D45 D(17,9,19,31) 178.5765 -DE/DX = 0.0 ! ! D46 D(1,10,12,4) 46.67 -DE/DX = 0.0 ! ! D47 D(1,10,12,14) 164.9026 -DE/DX = 0.0 ! ! D48 D(1,10,12,27) -70.4161 -DE/DX = 0.0 ! ! D49 D(24,10,12,4) 167.406 -DE/DX = 0.0 ! ! D50 D(24,10,12,14) -74.3613 -DE/DX = 0.0 ! ! D51 D(24,10,12,27) 50.3199 -DE/DX = 0.0 ! ! D52 D(25,10,12,4) -74.4176 -DE/DX = 0.0 ! ! D53 D(25,10,12,14) 43.8151 -DE/DX = 0.0 ! ! D54 D(25,10,12,27) 168.4963 -DE/DX = 0.0 ! ! D55 D(4,11,13,2) 157.5046 -DE/DX = 0.0 ! ! D56 D(4,11,13,14) 36.0299 -DE/DX = 0.0 ! ! D57 D(4,11,13,28) -77.5042 -DE/DX = 0.0 ! ! D58 D(6,11,13,2) -83.3605 -DE/DX = 0.0001 ! ! D59 D(6,11,13,14) 155.1649 -DE/DX = 0.0001 ! ! D60 D(6,11,13,28) 41.6308 -DE/DX = 0.0001 ! ! D61 D(26,11,13,2) 37.6568 -DE/DX = 0.0 ! ! D62 D(26,11,13,14) -83.8179 -DE/DX = 0.0 ! ! D63 D(26,11,13,28) 162.648 -DE/DX = 0.0 ! ! D64 D(4,12,14,3) -83.207 -DE/DX = 0.0 ! ! D65 D(4,12,14,13) 30.7736 -DE/DX = 0.0 ! ! D66 D(4,12,14,29) 150.0363 -DE/DX = 0.0 ! ! D67 D(10,12,14,3) 156.114 -DE/DX = 0.0 ! ! D68 D(10,12,14,13) -89.9054 -DE/DX = 0.0 ! ! D69 D(10,12,14,29) 29.3573 -DE/DX = 0.0 ! ! D70 D(27,12,14,3) 32.5707 -DE/DX = 0.0 ! ! D71 D(27,12,14,13) 146.5514 -DE/DX = 0.0 ! ! D72 D(27,12,14,29) -94.186 -DE/DX = 0.0 ! ! D73 D(2,13,14,3) -44.8527 -DE/DX = 0.0 ! ! D74 D(2,13,14,12) -162.2388 -DE/DX = 0.0 ! ! D75 D(2,13,14,29) 78.1014 -DE/DX = 0.0 ! ! D76 D(11,13,14,3) 77.92 -DE/DX = 0.0 ! ! D77 D(11,13,14,12) -39.4661 -DE/DX = 0.0 ! ! D78 D(11,13,14,29) -159.1259 -DE/DX = 0.0 ! ! D79 D(28,13,14,3) -168.7707 -DE/DX = 0.0 ! ! D80 D(28,13,14,12) 73.8432 -DE/DX = 0.0 ! ! D81 D(28,13,14,29) -45.8166 -DE/DX = 0.0 ! ! D82 D(6,15,17,9) -0.0257 -DE/DX = 0.0 ! ! D83 D(6,15,17,16) 179.8333 -DE/DX = 0.0 ! ! D84 D(7,15,17,9) -179.2219 -DE/DX = 0.0 ! ! D85 D(7,15,17,16) 0.6372 -DE/DX = 0.0 ! ! D86 D(5,16,17,9) -1.5262 -DE/DX = 0.0 ! ! D87 D(5,16,17,15) 178.6469 -DE/DX = 0.0 ! ! D88 D(8,16,17,9) 178.6597 -DE/DX = 0.0 ! ! D89 D(8,16,17,15) -1.1673 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.586256 0.000000 3 O 4.840832 2.699108 0.000000 4 O 2.688423 3.603752 3.051765 0.000000 5 O 7.059566 7.198841 8.830887 6.448551 0.000000 6 N 4.352223 3.230489 4.314687 2.329767 4.605331 7 N 3.013020 5.085346 5.660322 2.857509 4.080393 8 N 5.094792 6.836049 7.911034 5.192552 2.306713 9 N 6.238814 4.607148 6.359265 4.559259 3.061205 10 C 1.425993 4.533038 3.773746 2.437584 7.406012 11 C 3.898684 2.483237 2.886063 1.416156 6.018689 12 C 2.390791 3.648940 2.454699 1.443705 7.530288 13 C 4.185717 1.403020 2.379006 2.356414 6.680864 14 C 3.770833 2.448129 1.414481 2.384641 7.931275 15 C 4.016279 4.319148 5.351271 2.850903 3.607770 16 C 5.852452 6.345323 7.775241 5.287286 1.217752 17 C 5.324254 5.015670 6.473901 4.179705 2.387285 18 C 3.820877 6.303166 7.019721 4.212409 3.469621 19 C 5.733743 3.519035 5.143408 3.653622 4.272076 20 H 0.969932 6.299176 5.645045 3.627880 7.323077 21 H 5.986625 0.970371 3.649938 4.059039 6.588644 22 H 4.981150 3.615145 0.969580 3.573101 9.643840 23 H 2.035397 5.060951 5.154091 2.287069 5.094839 24 H 2.092838 5.105271 4.000941 3.366769 8.448556 25 H 2.085329 4.187452 4.092854 2.823561 6.840901 26 H 4.754658 2.610624 2.748552 2.084535 6.628198 27 H 2.719754 4.434302 2.573770 2.050414 8.398826 28 H 3.919746 2.076053 3.315338 2.730215 6.161303 29 H 4.055878 2.891811 2.088075 3.312004 8.490181 30 H 3.572056 7.020152 7.458116 4.635101 4.361415 31 H 6.442967 3.278413 4.979365 4.096576 5.192165 6 7 8 9 10 6 N 0.000000 7 N 2.491171 0.000000 8 N 4.098775 2.385016 0.000000 9 N 2.255662 3.571122 3.769182 0.000000 10 C 4.143722 3.487038 5.691081 6.167308 0.000000 11 C 1.452720 3.184268 5.245318 3.635782 3.383128 12 C 3.502491 3.745720 6.112983 5.726703 1.529806 13 C 2.519540 3.928035 5.919925 4.379884 3.188800 14 C 3.682721 4.610075 6.845782 5.770818 2.567164 15 C 1.374492 1.370716 2.740615 2.264653 4.140982 16 C 3.610290 2.863864 1.431390 2.582411 6.214890 17 C 2.218296 2.417477 2.425942 1.383438 5.467446 18 C 3.655209 1.378091 1.287910 4.069436 4.512985 19 C 1.394955 3.546786 4.500272 1.305340 5.485031 20 H 5.109564 3.445306 5.221775 6.844613 1.959503 21 H 3.100547 5.013279 6.477393 4.022640 5.029074 22 H 5.150571 6.259143 8.577201 7.260806 3.923044 23 H 2.822030 1.020545 3.287014 4.368551 2.661302 24 H 5.182475 4.552821 6.686955 7.222873 1.099926 25 H 3.915142 3.230381 5.233118 5.721872 1.100671 26 H 2.072241 4.113971 6.074846 3.960182 4.248106 27 H 4.321874 4.531167 6.913206 6.573495 2.155393 28 H 2.636218 3.475332 5.302138 4.261305 2.944554 29 H 4.528584 5.186512 7.338231 6.502805 2.666820 30 H 4.540704 2.071576 2.057611 5.153481 4.492639 31 H 2.157369 4.540270 5.579190 2.131677 6.048677 11 12 13 14 15 11 C 0.000000 12 C 2.348710 0.000000 13 C 1.545497 2.371808 0.000000 14 C 2.373973 1.544601 1.534770 0.000000 15 C 2.552855 3.970814 3.425479 4.471116 0.000000 16 C 4.970700 6.352012 5.674789 6.839159 2.471327 17 C 3.638131 5.318250 4.417005 5.657417 1.384618 18 C 4.532931 5.024849 5.205677 5.916124 2.319397 19 C 2.530922 4.793477 3.343167 4.703932 2.193836 20 H 4.764940 3.234973 4.913808 4.500480 4.600236 21 H 2.804889 4.304119 1.935682 3.264534 4.097613 22 H 3.702263 2.708887 3.231999 1.952307 6.104377 23 H 3.041045 2.996096 3.756683 4.100251 2.106496 24 H 4.293331 2.150971 3.878407 2.916848 5.232530 25 H 3.382425 2.176510 2.910236 2.710923 3.803235 26 H 1.096574 2.964552 2.169302 2.797309 3.350615 27 H 3.105296 1.095740 3.294478 2.194869 4.823827 28 H 2.157011 2.686317 1.100297 2.151496 3.131515 29 H 3.352063 2.211730 2.196170 1.099744 5.172599 30 H 5.213532 5.250992 5.817855 6.303704 3.280263 31 H 2.805335 5.147486 3.483519 4.813180 3.222512 16 17 18 19 20 16 C 0.000000 17 C 1.465709 0.000000 18 C 2.372697 2.703372 0.000000 19 C 3.576081 2.135729 4.438773 0.000000 20 H 6.150643 5.818902 3.957189 6.459535 0.000000 21 H 5.844044 4.550036 6.114479 3.083197 6.652651 22 H 8.551540 7.295193 7.601214 6.057873 5.736194 23 H 3.879038 3.348141 2.099975 4.092649 2.582120 24 H 7.266717 6.546446 5.495365 6.500230 2.301033 25 H 5.699476 5.009153 4.168196 5.153445 2.374352 26 H 5.660784 4.254722 5.438282 2.708369 5.672075 27 H 7.209166 6.183952 5.774445 5.592717 3.548620 28 H 5.158423 4.074036 4.612903 3.491604 4.489517 29 H 7.412429 6.326651 6.395339 5.518633 4.602046 30 H 3.365308 3.792754 1.090784 5.453245 3.475737 31 H 4.604341 3.193300 5.503721 1.082709 7.227971 21 22 23 24 25 21 H 0.000000 22 H 4.575266 0.000000 23 H 5.180263 5.632777 0.000000 24 H 5.692671 3.909730 3.709746 0.000000 25 H 4.523179 4.410194 2.663216 1.778365 0.000000 26 H 3.015135 3.580061 3.974788 5.062785 4.377780 27 H 5.182492 2.483774 3.678913 2.410273 3.067767 28 H 2.226083 4.059494 3.407623 3.676048 2.311298 29 H 3.656268 2.317978 4.665554 2.675802 2.643112 30 H 6.921409 7.930436 2.353723 5.354947 4.247104 31 H 2.856983 5.919707 4.974406 6.995349 5.771871 26 27 28 29 30 26 H 0.000000 27 H 3.441802 0.000000 28 H 3.046969 3.750837 0.000000 29 H 3.854290 2.794524 2.427914 0.000000 30 H 6.147722 5.898197 5.193583 6.692363 0.000000 31 H 2.594284 5.866730 3.878020 5.653876 6.499806 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.283493 3.024870 -0.170657 2 8 0 -2.144744 -2.354041 1.067014 3 8 0 -3.999628 -0.978958 -0.330746 4 8 0 -1.413914 0.481879 -1.033100 5 8 0 4.788241 -0.528880 0.414466 6 7 0 0.309614 -1.007916 -0.545479 7 7 0 1.181858 1.292786 -0.155741 8 7 0 3.520288 1.394814 0.302116 9 7 0 2.257845 -2.110512 -0.268548 10 6 0 -2.112162 2.154434 0.596876 11 6 0 -1.131706 -0.844339 -0.624442 12 6 0 -2.549388 1.001409 -0.308481 13 6 0 -1.867214 -1.022438 0.723099 14 6 0 -3.135863 -0.196404 0.470674 15 6 0 1.273557 -0.070969 -0.258822 16 6 0 3.696681 -0.023548 0.224583 17 6 0 2.465919 -0.754440 -0.090576 18 6 0 2.369318 1.939769 0.109751 19 6 0 0.985571 -2.228116 -0.535759 20 1 0 -1.104795 3.818121 0.358105 21 1 0 -1.333384 -2.743690 1.429626 22 1 0 -4.813055 -0.475533 -0.488813 23 1 0 0.334363 1.809841 -0.392215 24 1 0 -3.009649 2.676300 0.960208 25 1 0 -1.566048 1.773291 1.473214 26 1 0 -1.515797 -1.576739 -1.344539 27 1 0 -3.258455 1.377088 -1.054627 28 1 0 -1.276120 -0.519556 1.503081 29 1 0 -3.619156 0.109930 1.409835 30 1 0 2.273391 3.025245 0.158218 31 1 0 0.461492 -3.149633 -0.755776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6911214 0.2781043 0.2124046 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20260 -19.19804 -19.18422 -19.18398 -19.08622 Alpha occ. eigenvalues -- -14.41445 -14.39815 -14.32565 -14.31222 -10.31064 Alpha occ. eigenvalues -- -10.28325 -10.28276 -10.28234 -10.27955 -10.27471 Alpha occ. eigenvalues -- -10.27206 -10.26248 -10.25462 -10.20469 -1.10408 Alpha occ. eigenvalues -- -1.07157 -1.06371 -1.05264 -1.03927 -1.00186 Alpha occ. eigenvalues -- -0.98282 -0.90362 -0.87752 -0.82063 -0.79353 Alpha occ. eigenvalues -- -0.76767 -0.71625 -0.66081 -0.65650 -0.64373 Alpha occ. eigenvalues -- -0.62822 -0.61759 -0.59226 -0.57580 -0.56099 Alpha occ. eigenvalues -- -0.54310 -0.54258 -0.52547 -0.51464 -0.49620 Alpha occ. eigenvalues -- -0.48331 -0.48217 -0.47411 -0.45541 -0.45332 Alpha occ. eigenvalues -- -0.44727 -0.43937 -0.41888 -0.40638 -0.39813 Alpha occ. eigenvalues -- -0.39355 -0.38240 -0.37898 -0.36641 -0.35979 Alpha occ. eigenvalues -- -0.32938 -0.31902 -0.30926 -0.30281 -0.28458 Alpha occ. eigenvalues -- -0.27702 -0.26864 -0.26117 -0.21904 -0.21309 Alpha virt. eigenvalues -- -0.01678 0.00855 0.01883 0.02169 0.03203 Alpha virt. eigenvalues -- 0.05301 0.06069 0.08320 0.08902 0.10272 Alpha virt. eigenvalues -- 0.11143 0.11857 0.12301 0.12933 0.13845 Alpha virt. eigenvalues -- 0.15216 0.16907 0.17155 0.18011 0.19515 Alpha virt. eigenvalues -- 0.20130 0.20576 0.20961 0.22517 0.24069 Alpha virt. eigenvalues -- 0.24441 0.25871 0.26466 0.28092 0.29121 Alpha virt. eigenvalues -- 0.30790 0.33540 0.35126 0.36471 0.39902 Alpha virt. eigenvalues -- 0.43770 0.46774 0.47500 0.48770 0.50812 Alpha virt. eigenvalues -- 0.50981 0.51795 0.52691 0.53029 0.55067 Alpha virt. eigenvalues -- 0.56521 0.57559 0.57757 0.58106 0.58709 Alpha virt. eigenvalues -- 0.59509 0.61138 0.61938 0.62905 0.63082 Alpha virt. eigenvalues -- 0.64155 0.65368 0.65982 0.66813 0.69819 Alpha virt. eigenvalues -- 0.70722 0.72266 0.73256 0.74445 0.74884 Alpha virt. eigenvalues -- 0.76963 0.77049 0.78710 0.79016 0.79929 Alpha virt. eigenvalues -- 0.80666 0.81350 0.83000 0.83634 0.84281 Alpha virt. eigenvalues -- 0.84723 0.84900 0.85779 0.86984 0.88035 Alpha virt. eigenvalues -- 0.88572 0.90472 0.90996 0.91877 0.93400 Alpha virt. eigenvalues -- 0.94426 0.94879 0.96384 0.96872 0.97443 Alpha virt. eigenvalues -- 0.98165 1.00441 1.01077 1.02683 1.03116 Alpha virt. eigenvalues -- 1.03972 1.06329 1.08070 1.08854 1.09435 Alpha virt. eigenvalues -- 1.12300 1.15630 1.18492 1.19600 1.21984 Alpha virt. eigenvalues -- 1.23789 1.24461 1.25204 1.27480 1.28077 Alpha virt. eigenvalues -- 1.30057 1.33676 1.34227 1.37467 1.38171 Alpha virt. eigenvalues -- 1.38528 1.39392 1.41908 1.43152 1.44477 Alpha virt. eigenvalues -- 1.46641 1.47088 1.48248 1.50365 1.50687 Alpha virt. eigenvalues -- 1.52191 1.53115 1.55247 1.56827 1.58189 Alpha virt. eigenvalues -- 1.60912 1.62482 1.62865 1.65585 1.69327 Alpha virt. eigenvalues -- 1.70934 1.71674 1.72948 1.73641 1.76188 Alpha virt. eigenvalues -- 1.77434 1.77690 1.78712 1.79266 1.79760 Alpha virt. eigenvalues -- 1.81957 1.83502 1.85651 1.87844 1.88245 Alpha virt. eigenvalues -- 1.89426 1.89816 1.91879 1.93143 1.96085 Alpha virt. eigenvalues -- 1.97248 1.98854 1.99899 2.00566 2.01981 Alpha virt. eigenvalues -- 2.03351 2.06409 2.06978 2.08121 2.09064 Alpha virt. eigenvalues -- 2.10086 2.12166 2.12878 2.13956 2.16730 Alpha virt. eigenvalues -- 2.17550 2.20347 2.20821 2.22375 2.24422 Alpha virt. eigenvalues -- 2.26016 2.28691 2.29998 2.31923 2.32524 Alpha virt. eigenvalues -- 2.33494 2.34697 2.36170 2.39505 2.41729 Alpha virt. eigenvalues -- 2.41836 2.42127 2.43736 2.46861 2.48888 Alpha virt. eigenvalues -- 2.52453 2.53746 2.54314 2.55742 2.57273 Alpha virt. eigenvalues -- 2.59955 2.60058 2.63894 2.66173 2.68156 Alpha virt. eigenvalues -- 2.69631 2.70805 2.72524 2.73492 2.74933 Alpha virt. eigenvalues -- 2.76161 2.80373 2.81366 2.84269 2.86150 Alpha virt. eigenvalues -- 2.90220 2.92942 2.95697 2.96393 3.01464 Alpha virt. eigenvalues -- 3.03335 3.05052 3.18684 3.29716 3.45052 Alpha virt. eigenvalues -- 3.72230 3.80492 3.90422 3.96662 4.02304 Alpha virt. eigenvalues -- 4.08110 4.09933 4.17267 4.21252 4.26643 Alpha virt. eigenvalues -- 4.27684 4.30910 4.31394 4.40971 4.50501 Alpha virt. eigenvalues -- 4.58770 4.64911 4.66011 4.82249 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.611658 2 O -0.610065 3 O -0.609829 4 O -0.522781 5 O -0.480825 6 N -0.515890 7 N -0.704720 8 N -0.463100 9 N -0.470506 10 C -0.074150 11 C 0.274281 12 C 0.136097 13 C 0.106615 14 C 0.066220 15 C 0.564754 16 C 0.525806 17 C 0.127168 18 C 0.216156 19 C 0.177884 20 H 0.412934 21 H 0.410249 22 H 0.402638 23 H 0.407291 24 H 0.147885 25 H 0.142348 26 H 0.182566 27 H 0.156196 28 H 0.142515 29 H 0.144746 30 H 0.150402 31 H 0.168773 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.198723 2 O -0.199817 3 O -0.207191 4 O -0.522781 5 O -0.480825 6 N -0.515890 7 N -0.297430 8 N -0.463100 9 N -0.470506 10 C 0.216083 11 C 0.456847 12 C 0.292293 13 C 0.249130 14 C 0.210966 15 C 0.564754 16 C 0.525806 17 C 0.127168 18 C 0.366558 19 C 0.346658 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4914.9413 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.4064 Y= 4.8546 Z= 1.5483 Tot= 13.4120 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C10H12N4O5\MILO\24-Oct-2006\0\ \#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\inosine_3588\\0,1\O,-1.8977484613, 1.6600410746,2.1140319101\O,1.3981512372,1.9009395711,-2.3898853947\O, 1.6158770197,3.7740268022,-0.4587399098\O,0.5617358362,1.3538286107,1. 0724997513\O,-0.6942459598,-4.7483065735,-0.5919111142\N,1.0469323679, -0.4981354433,-0.2551393767\N,-1.0503379034,-1.0041016963,0.9904081503 \N,-1.822017619,-3.2478656282,0.7488851655\N,1.3469276393,-2.540152431 2,-1.1651836756\C,-1.6190472249,2.43601718,0.9505699081\C,1.2226875946 ,0.9364236041,-0.1083531344\C,-0.1028563185,2.6173834121,0.8579516703\ C,0.5958839724,1.7741033393,-1.2458810944\C,0.3682025281,3.1112231576, -0.527695088\C,0.0057752767,-1.291003193,0.165075709\C,-0.7567968316,- 3.6230728486,-0.1305471431\C,0.1965673062,-2.5420718382,-0.3966996494\ C,-1.9020398203,-2.0589372038,1.2375132575\C,1.8243552792,-1.329698368 5,-1.0613760065\H,-2.8584972028,1.6460039096,2.2464460664\H,1.30990647 78,1.0851851657,-2.9079363712\H,1.4867128047,4.6281654946,-0.018457298 8\H,-1.1323995614,-0.1225161136,1.4979371325\H,-2.0890690328,3.4285917 484,1.0114920221\H,-2.0050755783,1.9351039655,0.0497116825\H,2.2988021 269,1.1416761569,-0.0601419965\H,0.229553876,3.2913823029,1.6553690175 \H,-0.3855728359,1.3396558854,-1.4880626378\H,-0.3905675116,3.72487592 49,-1.0347793828\H,-2.7167629264,-1.8113933309,1.9192445336\H,2.735890 0222,-0.9613840454,-1.5149271286\\Version=IA64L-G03RevC.02\State=1-A\H F=-983.3490607\RMSD=9.729e-09\RMSF=3.973e-05\Dipole=-0.9774065,5.13238 75,0.7395101\PG=C01 [X(C10H12N4O5)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 27 minutes 27.1 seconds. File lengths (MBytes): RWF= 75 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 23:30:43 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-22166.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 24840. 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 24-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 ------------------------------------------------- ------------ inosine_3588 ------------ Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 O,0,-1.8977484613,1.6600410746,2.1140319101 O,0,1.3981512372,1.9009395711,-2.3898853947 O,0,1.6158770197,3.7740268022,-0.4587399098 O,0,0.5617358362,1.3538286107,1.0724997513 O,0,-0.6942459598,-4.7483065735,-0.5919111142 N,0,1.0469323679,-0.4981354433,-0.2551393767 N,0,-1.0503379034,-1.0041016963,0.9904081503 N,0,-1.822017619,-3.2478656282,0.7488851655 N,0,1.3469276393,-2.5401524312,-1.1651836756 C,0,-1.6190472249,2.43601718,0.9505699081 C,0,1.2226875946,0.9364236041,-0.1083531344 C,0,-0.1028563185,2.6173834121,0.8579516703 C,0,0.5958839724,1.7741033393,-1.2458810944 C,0,0.3682025281,3.1112231576,-0.527695088 C,0,0.0057752767,-1.291003193,0.165075709 C,0,-0.7567968316,-3.6230728486,-0.1305471431 C,0,0.1965673062,-2.5420718382,-0.3966996494 C,0,-1.9020398203,-2.0589372038,1.2375132575 C,0,1.8243552792,-1.3296983685,-1.0613760065 H,0,-2.8584972028,1.6460039096,2.2464460664 H,0,1.3099064778,1.0851851657,-2.9079363712 H,0,1.4867128047,4.6281654946,-0.0184572988 H,0,-1.1323995614,-0.1225161136,1.4979371325 H,0,-2.0890690328,3.4285917484,1.0114920221 H,0,-2.0050755783,1.9351039655,0.0497116825 H,0,2.2988021269,1.1416761569,-0.0601419965 H,0,0.229553876,3.2913823029,1.6553690175 H,0,-0.3855728359,1.3396558854,-1.4880626378 H,0,-0.3905675116,3.7248759249,-1.0347793828 H,0,-2.7167629264,-1.8113933309,1.9192445336 H,0,2.7358900222,-0.9613840454,-1.5149271286 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 O 5.586256 0.000000 3 O 4.840832 2.699108 0.000000 4 O 2.688423 3.603752 3.051765 0.000000 5 O 7.059566 7.198841 8.830887 6.448551 0.000000 6 N 4.352223 3.230489 4.314687 2.329767 4.605331 7 N 3.013020 5.085346 5.660322 2.857509 4.080393 8 N 5.094792 6.836049 7.911034 5.192552 2.306713 9 N 6.238814 4.607148 6.359265 4.559259 3.061205 10 C 1.425993 4.533038 3.773746 2.437584 7.406012 11 C 3.898684 2.483237 2.886063 1.416156 6.018689 12 C 2.390791 3.648940 2.454699 1.443705 7.530288 13 C 4.185717 1.403020 2.379006 2.356414 6.680864 14 C 3.770833 2.448129 1.414481 2.384641 7.931275 15 C 4.016279 4.319148 5.351271 2.850903 3.607770 16 C 5.852452 6.345323 7.775241 5.287286 1.217752 17 C 5.324254 5.015670 6.473901 4.179705 2.387285 18 C 3.820877 6.303166 7.019721 4.212409 3.469621 19 C 5.733743 3.519035 5.143408 3.653622 4.272076 20 H 0.969932 6.299176 5.645045 3.627880 7.323077 21 H 5.986625 0.970371 3.649938 4.059039 6.588644 22 H 4.981150 3.615145 0.969580 3.573101 9.643840 23 H 2.035397 5.060951 5.154091 2.287069 5.094839 24 H 2.092838 5.105271 4.000941 3.366769 8.448556 25 H 2.085329 4.187452 4.092854 2.823561 6.840901 26 H 4.754658 2.610624 2.748552 2.084535 6.628198 27 H 2.719754 4.434302 2.573770 2.050414 8.398826 28 H 3.919746 2.076053 3.315338 2.730215 6.161303 29 H 4.055878 2.891811 2.088075 3.312004 8.490181 30 H 3.572056 7.020152 7.458116 4.635101 4.361415 31 H 6.442967 3.278413 4.979365 4.096576 5.192165 6 7 8 9 10 6 N 0.000000 7 N 2.491171 0.000000 8 N 4.098775 2.385016 0.000000 9 N 2.255662 3.571122 3.769182 0.000000 10 C 4.143722 3.487038 5.691081 6.167308 0.000000 11 C 1.452720 3.184268 5.245318 3.635782 3.383128 12 C 3.502491 3.745720 6.112983 5.726703 1.529806 13 C 2.519540 3.928035 5.919925 4.379884 3.188800 14 C 3.682721 4.610075 6.845782 5.770818 2.567164 15 C 1.374492 1.370716 2.740615 2.264653 4.140982 16 C 3.610290 2.863864 1.431390 2.582411 6.214890 17 C 2.218296 2.417477 2.425942 1.383438 5.467446 18 C 3.655209 1.378091 1.287910 4.069436 4.512985 19 C 1.394955 3.546786 4.500272 1.305340 5.485031 20 H 5.109564 3.445306 5.221775 6.844613 1.959503 21 H 3.100547 5.013279 6.477393 4.022640 5.029074 22 H 5.150571 6.259143 8.577201 7.260806 3.923044 23 H 2.822030 1.020545 3.287014 4.368551 2.661302 24 H 5.182475 4.552821 6.686955 7.222873 1.099926 25 H 3.915142 3.230381 5.233118 5.721872 1.100671 26 H 2.072241 4.113971 6.074846 3.960182 4.248106 27 H 4.321874 4.531167 6.913206 6.573495 2.155393 28 H 2.636218 3.475332 5.302138 4.261305 2.944554 29 H 4.528584 5.186512 7.338231 6.502805 2.666820 30 H 4.540704 2.071576 2.057611 5.153481 4.492639 31 H 2.157369 4.540270 5.579190 2.131677 6.048677 11 12 13 14 15 11 C 0.000000 12 C 2.348710 0.000000 13 C 1.545497 2.371808 0.000000 14 C 2.373973 1.544601 1.534770 0.000000 15 C 2.552855 3.970814 3.425479 4.471116 0.000000 16 C 4.970700 6.352012 5.674789 6.839159 2.471327 17 C 3.638131 5.318250 4.417005 5.657417 1.384618 18 C 4.532931 5.024849 5.205677 5.916124 2.319397 19 C 2.530922 4.793477 3.343167 4.703932 2.193836 20 H 4.764940 3.234973 4.913808 4.500480 4.600236 21 H 2.804889 4.304119 1.935682 3.264534 4.097613 22 H 3.702263 2.708887 3.231999 1.952307 6.104377 23 H 3.041045 2.996096 3.756683 4.100251 2.106496 24 H 4.293331 2.150971 3.878407 2.916848 5.232530 25 H 3.382425 2.176510 2.910236 2.710923 3.803235 26 H 1.096574 2.964552 2.169302 2.797309 3.350615 27 H 3.105296 1.095740 3.294478 2.194869 4.823827 28 H 2.157011 2.686317 1.100297 2.151496 3.131515 29 H 3.352063 2.211730 2.196170 1.099744 5.172599 30 H 5.213532 5.250992 5.817855 6.303704 3.280263 31 H 2.805335 5.147486 3.483519 4.813180 3.222512 16 17 18 19 20 16 C 0.000000 17 C 1.465709 0.000000 18 C 2.372697 2.703372 0.000000 19 C 3.576081 2.135729 4.438773 0.000000 20 H 6.150643 5.818902 3.957189 6.459535 0.000000 21 H 5.844044 4.550036 6.114479 3.083197 6.652651 22 H 8.551540 7.295193 7.601214 6.057873 5.736194 23 H 3.879038 3.348141 2.099975 4.092649 2.582120 24 H 7.266717 6.546446 5.495365 6.500230 2.301033 25 H 5.699476 5.009153 4.168196 5.153445 2.374352 26 H 5.660784 4.254722 5.438282 2.708369 5.672075 27 H 7.209166 6.183952 5.774445 5.592717 3.548620 28 H 5.158423 4.074036 4.612903 3.491604 4.489517 29 H 7.412429 6.326651 6.395339 5.518633 4.602046 30 H 3.365308 3.792754 1.090784 5.453245 3.475737 31 H 4.604341 3.193300 5.503721 1.082709 7.227971 21 22 23 24 25 21 H 0.000000 22 H 4.575266 0.000000 23 H 5.180263 5.632777 0.000000 24 H 5.692671 3.909730 3.709746 0.000000 25 H 4.523179 4.410194 2.663216 1.778365 0.000000 26 H 3.015135 3.580061 3.974788 5.062785 4.377780 27 H 5.182492 2.483774 3.678913 2.410273 3.067767 28 H 2.226083 4.059494 3.407623 3.676048 2.311298 29 H 3.656268 2.317978 4.665554 2.675802 2.643112 30 H 6.921409 7.930436 2.353723 5.354947 4.247104 31 H 2.856983 5.919707 4.974406 6.995349 5.771871 26 27 28 29 30 26 H 0.000000 27 H 3.441802 0.000000 28 H 3.046969 3.750837 0.000000 29 H 3.854290 2.794524 2.427914 0.000000 30 H 6.147722 5.898197 5.193583 6.692363 0.000000 31 H 2.594284 5.866730 3.878020 5.653876 6.499806 31 31 H 0.000000 Framework group C1[X(C10H12N4O5)] Deg. of freedom 87 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.283493 3.024870 -0.170657 2 8 0 -2.144744 -2.354041 1.067014 3 8 0 -3.999628 -0.978958 -0.330746 4 8 0 -1.413914 0.481879 -1.033100 5 8 0 4.788241 -0.528880 0.414466 6 7 0 0.309614 -1.007916 -0.545479 7 7 0 1.181858 1.292786 -0.155741 8 7 0 3.520288 1.394814 0.302116 9 7 0 2.257845 -2.110512 -0.268548 10 6 0 -2.112162 2.154434 0.596876 11 6 0 -1.131706 -0.844339 -0.624442 12 6 0 -2.549388 1.001409 -0.308481 13 6 0 -1.867214 -1.022438 0.723099 14 6 0 -3.135863 -0.196404 0.470674 15 6 0 1.273557 -0.070969 -0.258822 16 6 0 3.696681 -0.023548 0.224583 17 6 0 2.465919 -0.754440 -0.090576 18 6 0 2.369318 1.939769 0.109751 19 6 0 0.985571 -2.228116 -0.535759 20 1 0 -1.104795 3.818121 0.358105 21 1 0 -1.333384 -2.743690 1.429626 22 1 0 -4.813055 -0.475533 -0.488813 23 1 0 0.334363 1.809841 -0.392215 24 1 0 -3.009649 2.676300 0.960208 25 1 0 -1.566048 1.773291 1.473214 26 1 0 -1.515797 -1.576739 -1.344539 27 1 0 -3.258455 1.377088 -1.054627 28 1 0 -1.276120 -0.519556 1.503081 29 1 0 -3.619156 0.109930 1.409835 30 1 0 2.273391 3.025245 0.158218 31 1 0 0.461492 -3.149633 -0.755776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6911214 0.2781043 0.2124046 231 basis functions, 357 primitive gaussians, 231 cartesian basis functions 70 alpha electrons 70 beta electrons nuclear repulsion energy 1541.9137558116 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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) 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) SCF Done: E(RPBE+HF-PBE) = -976.940171060 A.U. after 13 cycles Convg = 0.4327D-08 -V/T = 2.0077 S**2 = 0.0000 NROrb= 231 NOA= 70 NOB= 70 NVA= 161 NVB= 161 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= 1 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 O Isotropic = 325.1998 Anisotropy = 91.1343 XX= 296.3943 YX= -4.7667 ZX= 6.2613 XY= 20.2415 YY= 365.9312 ZY= 24.2434 XZ= 15.4766 YZ= 48.2112 ZZ= 313.2741 Eigenvalues: 288.7026 300.9408 385.9561 2 O Isotropic = 323.9623 Anisotropy = 46.2808 XX= 343.9333 YX= -23.2864 ZX= 15.3279 XY= 3.5367 YY= 313.3234 ZY= 7.4589 XZ= 25.5783 YZ= 14.5811 ZZ= 314.6302 Eigenvalues: 293.6067 323.4641 354.8162 3 O Isotropic = 301.4546 Anisotropy = 73.4306 XX= 318.7845 YX= -14.9120 ZX= 16.6924 XY= -35.4821 YY= 301.8058 ZY= -40.2807 XZ= 20.3927 YZ= -9.9376 ZZ= 283.7735 Eigenvalues: 266.0978 287.8577 350.4084 4 O Isotropic = 299.6340 Anisotropy = 70.4771 XX= 320.3853 YX= -27.1778 ZX= -59.3435 XY= -15.0172 YY= 312.5846 ZY= -46.4771 XZ= -28.9441 YZ= -45.4357 ZZ= 265.9320 Eigenvalues: 215.1729 337.1103 346.6187 5 O Isotropic = -122.2020 Anisotropy = 742.2675 XX= -405.1871 YX= 139.7961 ZX= -153.3717 XY= 169.3919 YY= -298.8037 ZY= -18.7400 XZ= -158.8151 YZ= -19.6196 ZZ= 337.3848 Eigenvalues: -531.5598 -207.6893 372.6430 6 N Isotropic = 129.1061 Anisotropy = 77.0075 XX= 78.0356 YX= -23.0359 ZX= -14.1349 XY= -0.7910 YY= 132.9284 ZY= -6.0235 XZ= -25.0252 YZ= -6.5277 ZZ= 176.3543 Eigenvalues: 71.5688 135.3051 180.4444 7 N Isotropic = 160.5213 Anisotropy = 107.1149 XX= 126.6915 YX= 66.8739 ZX= -20.8350 XY= 37.4529 YY= 126.5957 ZY= 2.5287 XZ= -17.5072 YZ= 9.2920 ZZ= 228.2766 Eigenvalues: 72.4519 177.1807 231.9312 8 N Isotropic = 0.4236 Anisotropy = 356.9898 XX= -99.1426 YX= 78.1625 ZX= -61.8455 XY= 66.4039 YY= -124.8628 ZY= -12.0518 XZ= -62.5224 YZ= -9.7373 ZZ= 225.2763 Eigenvalues: -187.9576 -49.1883 238.4169 9 N Isotropic = 10.1514 Anisotropy = 379.4134 XX= -80.2430 YX= -91.8845 ZX= -80.0479 XY= -84.6771 YY= -131.2097 ZY= -58.7576 XZ= -72.3514 YZ= -60.1427 ZZ= 241.9070 Eigenvalues: -216.7278 -15.9116 263.0937 10 C Isotropic = 147.2659 Anisotropy = 42.3864 XX= 143.5611 YX= 22.4773 ZX= -12.5997 XY= 15.7286 YY= 156.1076 ZY= -6.5658 XZ= -11.2675 YZ= -9.5979 ZZ= 142.1289 Eigenvalues: 127.3991 138.8751 175.5235 11 C Isotropic = 121.4323 Anisotropy = 37.0172 XX= 113.0894 YX= -4.5861 ZX= 1.1108 XY= -17.9603 YY= 133.5393 ZY= -17.8555 XZ= -8.1763 YZ= -15.8481 ZZ= 117.6681 Eigenvalues: 100.0396 118.1468 146.1104 12 C Isotropic = 128.3265 Anisotropy = 36.5454 XX= 140.2908 YX= 0.6367 ZX= -17.9168 XY= -5.3084 YY= 126.8195 ZY= -4.2418 XZ= -23.3502 YZ= 3.4915 ZZ= 117.8692 Eigenvalues: 105.4895 126.7999 152.6901 13 C Isotropic = 132.7799 Anisotropy = 29.5664 XX= 129.8059 YX= -8.6915 ZX= -13.0097 XY= 3.9914 YY= 144.6595 ZY= -11.2498 XZ= -18.4536 YZ= -15.1922 ZZ= 123.8742 Eigenvalues: 107.0798 138.7690 152.4908 14 C Isotropic = 137.1369 Anisotropy = 25.5484 XX= 140.2822 YX= 9.6089 ZX= 7.2868 XY= 13.4599 YY= 141.2934 ZY= 1.5151 XZ= 10.8023 YZ= -0.9476 ZZ= 129.8352 Eigenvalues: 122.4893 134.7523 154.1692 15 C Isotropic = 87.0627 Anisotropy = 96.6909 XX= 72.5463 YX= -22.3507 ZX= -17.3331 XY= -17.5008 YY= 42.3815 ZY= -11.4108 XZ= -18.9526 YZ= -19.0989 ZZ= 146.2605 Eigenvalues: 28.4072 81.2576 151.5234 16 C Isotropic = 63.1365 Anisotropy = 88.3956 XX= 84.6370 YX= -34.6411 ZX= -11.1038 XY= -38.5647 YY= -13.5210 ZY= -19.6745 XZ= -9.9067 YZ= -19.0193 ZZ= 118.2934 Eigenvalues: -28.8612 96.2037 122.0669 17 C Isotropic = 92.8904 Anisotropy = 86.5286 XX= 68.0821 YX= -0.3243 ZX= -17.6509 XY= -5.0317 YY= 64.7495 ZY= -9.0525 XZ= -20.1774 YZ= -3.8871 ZZ= 145.8396 Eigenvalues: 59.9817 68.1133 150.5761 18 C Isotropic = 83.6206 Anisotropy = 96.4047 XX= 99.1951 YX= 4.2225 ZX= -9.7003 XY= -43.5001 YY= 6.9042 ZY= -17.4764 XZ= -13.7223 YZ= -4.8390 ZZ= 144.7627 Eigenvalues: 1.6606 101.3109 147.8904 19 C Isotropic = 93.3105 Anisotropy = 63.6939 XX= 118.0815 YX= -8.8869 ZX= -4.9361 XY= 5.0810 YY= 27.7681 ZY= -9.7451 XZ= 4.1520 YZ= -17.2746 ZZ= 134.0818 Eigenvalues: 26.0375 118.1209 135.7731 20 H Isotropic = 31.7490 Anisotropy = 21.6243 XX= 25.4611 YX= 5.2572 ZX= 0.1474 XY= 4.7882 YY= 41.9072 ZY= 7.4049 XZ= -0.1463 YZ= 7.5056 ZZ= 27.8788 Eigenvalues: 22.5940 26.4878 46.1652 21 H Isotropic = 31.6846 Anisotropy = 18.4803 XX= 36.4875 YX= -6.3007 ZX= 5.1041 XY= -5.4852 YY= 31.7508 ZY= -6.3708 XZ= 2.5134 YZ= -9.2447 ZZ= 26.8156 Eigenvalues: 21.0812 29.9678 44.0048 22 H Isotropic = 32.1546 Anisotropy = 20.0217 XX= 42.6759 YX= -4.1324 ZX= 5.7447 XY= -4.7574 YY= 28.9031 ZY= 0.5370 XZ= 5.8374 YZ= -0.6644 ZZ= 24.8848 Eigenvalues: 22.8854 28.0761 45.5024 23 H Isotropic = 22.4620 Anisotropy = 17.1713 XX= 31.8186 YX= -4.4453 ZX= 1.3642 XY= -4.1603 YY= 24.1550 ZY= 0.0041 XZ= 2.6248 YZ= -0.4052 ZZ= 11.4122 Eigenvalues: 11.2153 22.2611 33.9095 24 H Isotropic = 28.1905 Anisotropy = 8.4325 XX= 29.8122 YX= -2.3313 ZX= -3.8582 XY= -0.9078 YY= 29.4447 ZY= 1.6145 XZ= -4.7570 YZ= 2.4662 ZZ= 25.3145 Eigenvalues: 22.5732 28.1861 33.8121 25 H Isotropic = 28.4502 Anisotropy = 3.7019 XX= 25.9968 YX= 1.5629 ZX= -0.4856 XY= 0.9369 YY= 28.9622 ZY= -1.3549 XZ= 0.6606 YZ= -0.5445 ZZ= 30.3916 Eigenvalues: 25.5048 28.9277 30.9181 26 H Isotropic = 25.7991 Anisotropy = 5.9361 XX= 26.8897 YX= -0.5975 ZX= 1.5128 XY= 0.2208 YY= 26.2930 ZY= 3.9511 XZ= 1.8020 YZ= 4.2213 ZZ= 24.2145 Eigenvalues: 20.7049 26.9358 29.7565 27 H Isotropic = 27.7009 Anisotropy = 9.3377 XX= 30.8310 YX= -3.5681 ZX= 4.0536 XY= -2.9840 YY= 27.0191 ZY= -1.1118 XZ= 2.3714 YZ= -0.6576 ZZ= 25.2526 Eigenvalues: 23.6399 25.5367 33.9260 28 H Isotropic = 28.5126 Anisotropy = 2.5351 XX= 27.4745 YX= 0.5854 ZX= 1.5730 XY= 1.9759 YY= 29.5720 ZY= 0.6285 XZ= -0.2061 YZ= -0.8439 ZZ= 28.4912 Eigenvalues: 26.6299 28.7052 30.2026 29 H Isotropic = 28.1441 Anisotropy = 6.9366 XX= 28.2357 YX= 1.1867 ZX= -1.9089 XY= 0.2522 YY= 26.2357 ZY= 3.7327 XZ= -3.7823 YZ= 2.2909 ZZ= 29.9608 Eigenvalues: 23.5685 28.0953 32.7684 30 H Isotropic = 23.9744 Anisotropy = 8.0835 XX= 25.6724 YX= 1.4815 ZX= 1.0427 XY= 2.8875 YY= 27.8428 ZY= 1.0096 XZ= 1.0515 YZ= 0.8668 ZZ= 18.4079 Eigenvalues: 18.2165 24.3432 29.3634 31 H Isotropic = 24.9139 Anisotropy = 5.8739 XX= 25.3559 YX= 1.0764 ZX= -0.4140 XY= -1.6219 YY= 28.2179 ZY= 1.5355 XZ= -0.4877 YZ= 2.6317 ZZ= 21.1680 Eigenvalues: 20.5706 25.3413 28.8298 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17505 -19.16684 -19.14502 -19.14473 -19.06064 Alpha occ. eigenvalues -- -14.41388 -14.38793 -14.31784 -14.30193 -10.30573 Alpha occ. eigenvalues -- -10.27602 -10.27548 -10.27430 -10.27347 -10.27149 Alpha occ. eigenvalues -- -10.26589 -10.25738 -10.24922 -10.20212 -1.14604 Alpha occ. eigenvalues -- -1.10132 -1.09587 -1.08828 -1.07838 -1.05145 Alpha occ. eigenvalues -- -1.02473 -0.94866 -0.91819 -0.85144 -0.82591 Alpha occ. eigenvalues -- -0.80009 -0.74384 -0.68902 -0.68335 -0.66895 Alpha occ. eigenvalues -- -0.64968 -0.63940 -0.60939 -0.59890 -0.57498 Alpha occ. eigenvalues -- -0.56663 -0.55795 -0.54695 -0.53016 -0.51856 Alpha occ. eigenvalues -- -0.50130 -0.49918 -0.48946 -0.47528 -0.47259 Alpha occ. eigenvalues -- -0.46280 -0.45866 -0.43046 -0.41822 -0.40596 Alpha occ. eigenvalues -- -0.39254 -0.38879 -0.38509 -0.37654 -0.35744 Alpha occ. eigenvalues -- -0.33070 -0.31992 -0.31572 -0.30207 -0.29765 Alpha occ. eigenvalues -- -0.27963 -0.27516 -0.26393 -0.22636 -0.22110 Alpha virt. eigenvalues -- -0.00624 0.01973 0.04186 0.04737 0.06059 Alpha virt. eigenvalues -- 0.08393 0.09354 0.10954 0.11739 0.12921 Alpha virt. eigenvalues -- 0.14131 0.14799 0.15294 0.15711 0.17156 Alpha virt. eigenvalues -- 0.18121 0.18566 0.20296 0.20842 0.21495 Alpha virt. eigenvalues -- 0.22745 0.23047 0.23394 0.25337 0.26791 Alpha virt. eigenvalues -- 0.27493 0.28760 0.29371 0.31032 0.32700 Alpha virt. eigenvalues -- 0.36615 0.37676 0.39752 0.41214 0.46672 Alpha virt. eigenvalues -- 0.55809 0.56605 0.63933 0.65424 0.67676 Alpha virt. eigenvalues -- 0.68591 0.69138 0.71318 0.71799 0.72660 Alpha virt. eigenvalues -- 0.73361 0.74622 0.74777 0.76723 0.78247 Alpha virt. eigenvalues -- 0.79434 0.79628 0.80488 0.81559 0.81712 Alpha virt. eigenvalues -- 0.82895 0.84442 0.85146 0.87377 0.89463 Alpha virt. eigenvalues -- 0.90280 0.90652 0.92556 0.94228 0.95730 Alpha virt. eigenvalues -- 0.98262 1.00963 1.01423 1.03040 1.04132 Alpha virt. eigenvalues -- 1.04788 1.08064 1.08337 1.10532 1.11765 Alpha virt. eigenvalues -- 1.13445 1.16187 1.18656 1.21669 1.23278 Alpha virt. eigenvalues -- 1.26115 1.27678 1.29698 1.32254 1.35508 Alpha virt. eigenvalues -- 1.38188 1.40938 1.41567 1.43049 1.45222 Alpha virt. eigenvalues -- 1.50565 1.52522 1.55280 1.55851 1.57743 Alpha virt. eigenvalues -- 1.60219 1.60675 1.62463 1.63497 1.64547 Alpha virt. eigenvalues -- 1.65676 1.68191 1.71058 1.71871 1.73918 Alpha virt. eigenvalues -- 1.75943 1.77596 1.80292 1.83704 1.92593 Alpha virt. eigenvalues -- 1.93459 1.93985 1.96905 2.00849 2.03024 Alpha virt. eigenvalues -- 2.05308 2.05880 2.07093 2.08463 2.10296 Alpha virt. eigenvalues -- 2.10894 2.13400 2.14312 2.17076 2.18314 Alpha virt. eigenvalues -- 2.19519 2.22783 2.26154 2.28865 2.29548 Alpha virt. eigenvalues -- 2.33817 2.35696 2.36419 2.40945 2.44797 Alpha virt. eigenvalues -- 2.46903 2.48724 2.51059 2.55164 2.57321 Alpha virt. eigenvalues -- 2.59888 2.62353 2.63768 2.65950 2.69325 Alpha virt. eigenvalues -- 2.72029 2.74529 2.75198 2.76196 2.79363 Alpha virt. eigenvalues -- 2.80570 2.82452 2.86743 2.92539 2.98486 Alpha virt. eigenvalues -- 3.20163 3.22521 3.32201 3.36904 3.58362 Alpha virt. eigenvalues -- 3.66341 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 O -0.464270 2 O -0.460553 3 O -0.455379 4 O -0.521855 5 O -0.483376 6 N -0.841718 7 N -0.784045 8 N -0.593275 9 N -0.564508 10 C -0.030823 11 C 0.346916 12 C 0.045834 13 C 0.072372 14 C 0.025608 15 C 0.765777 16 C 0.625396 17 C 0.067054 18 C 0.391616 19 C 0.356026 20 H 0.276439 21 H 0.269568 22 H 0.263778 23 H 0.274135 24 H 0.156417 25 H 0.147063 26 H 0.220748 27 H 0.199058 28 H 0.170341 29 H 0.164950 30 H 0.177426 31 H 0.183281 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -0.187831 2 O -0.190985 3 O -0.191601 4 O -0.521855 5 O -0.483376 6 N -0.841718 7 N -0.509911 8 N -0.593275 9 N -0.564508 10 C 0.272658 11 C 0.567663 12 C 0.244892 13 C 0.242714 14 C 0.190558 15 C 0.765777 16 C 0.625396 17 C 0.067054 18 C 0.569042 19 C 0.539307 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 4914.9199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -12.6886 Y= 4.9558 Z= 1.8680 Tot= 13.7495 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C10H12N4O5\MILO\24-Oct-2006\0\\ #T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\inosine_3588\\0,1\O ,0,-1.8977484613,1.6600410746,2.1140319101\O,0,1.3981512372,1.90093957 11,-2.3898853947\O,0,1.6158770197,3.7740268022,-0.4587399098\O,0,0.561 7358362,1.3538286107,1.0724997513\O,0,-0.6942459598,-4.7483065735,-0.5 919111142\N,0,1.0469323679,-0.4981354433,-0.2551393767\N,0,-1.05033790 34,-1.0041016963,0.9904081503\N,0,-1.822017619,-3.2478656282,0.7488851 655\N,0,1.3469276393,-2.5401524312,-1.1651836756\C,0,-1.6190472249,2.4 3601718,0.9505699081\C,0,1.2226875946,0.9364236041,-0.1083531344\C,0,- 0.1028563185,2.6173834121,0.8579516703\C,0,0.5958839724,1.7741033393,- 1.2458810944\C,0,0.3682025281,3.1112231576,-0.527695088\C,0,0.00577527 67,-1.291003193,0.165075709\C,0,-0.7567968316,-3.6230728486,-0.1305471 431\C,0,0.1965673062,-2.5420718382,-0.3966996494\C,0,-1.9020398203,-2. 0589372038,1.2375132575\C,0,1.8243552792,-1.3296983685,-1.0613760065\H ,0,-2.8584972028,1.6460039096,2.2464460664\H,0,1.3099064778,1.08518516 57,-2.9079363712\H,0,1.4867128047,4.6281654946,-0.0184572988\H,0,-1.13 23995614,-0.1225161136,1.4979371325\H,0,-2.0890690328,3.4285917484,1.0 114920221\H,0,-2.0050755783,1.9351039655,0.0497116825\H,0,2.2988021269 ,1.1416761569,-0.0601419965\H,0,0.229553876,3.2913823029,1.6553690175\ H,0,-0.3855728359,1.3396558854,-1.4880626378\H,0,-0.3905675116,3.72487 59249,-1.0347793828\H,0,-2.7167629264,-1.8113933309,1.9192445336\H,0,2 .7358900222,-0.9613840454,-1.5149271286\\Version=IA64L-G03RevC.02\Stat e=1-A\HF=-976.9401711\RMSD=4.327e-09\Dipole=-1.0702917,5.2600279,0.670 1399\PG=C01 [X(C10H12N4O5)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 30 Scr= 1 Normal termination of Gaussian 03 at Tue Oct 24 23:31:56 2006.