Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-5081.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 5082. 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 16-May-2006 ****************************************** %mem=1gb %nproc=2 Will use up to 2 processors via shared memory. %chk=temp.chk ------------------------- #t b3lyp/6-31g* opt=gdiis ------------------------- ---------- ADA_694467 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.0807 -0.0997 -0.165 C 1.5693 -0.3368 -0.1841 C 2.0539 -1.7071 -0.2594 O 2.5623 -2.1622 -1.273 O 2.0069 -2.46 0.7065 C -0.3193 1.3332 -0.4112 C 0.1232 2.0053 -1.623 O -0.6335 2.2211 -2.56 O 1.2685 2.4266 -1.74 C -0.6266 -0.7214 1.0136 C -2.0751 -0.8606 0.9728 O -2.612 -1.934 0.7321 N -2.8719 0.1081 1.2348 H 2.033 0.1492 0.679 H 2.001 0.1542 -1.0573 H 2.2873 -3.2928 0.6514 H -0.0217 1.9499 0.442 H -1.4081 1.3898 -0.4458 H 1.5291 2.8412 -2.4724 H -0.3486 -0.1943 1.9311 H -0.2679 -1.7387 1.1665 H -3.7975 -0.0294 1.2346 H -2.533 0.9583 1.4269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5075 estimate D2E/DX2 ! ! R2 R(1,6) 1.5079 estimate D2E/DX2 ! ! R3 R(1,10) 1.5086 estimate D2E/DX2 ! ! R4 R(2,3) 1.4554 estimate D2E/DX2 ! ! R5 R(2,14) 1.0937 estimate D2E/DX2 ! ! R6 R(2,15) 1.0908 estimate D2E/DX2 ! ! R7 R(3,4) 1.2219 estimate D2E/DX2 ! ! R8 R(3,5) 1.2256 estimate D2E/DX2 ! ! R9 R(5,16) 0.8805 estimate D2E/DX2 ! ! R10 R(6,7) 1.4546 estimate D2E/DX2 ! ! R11 R(6,17) 1.094 estimate D2E/DX2 ! ! R12 R(6,18) 1.0908 estimate D2E/DX2 ! ! R13 R(7,8) 1.2236 estimate D2E/DX2 ! ! R14 R(7,9) 1.2259 estimate D2E/DX2 ! ! R15 R(9,19) 0.881 estimate D2E/DX2 ! ! R16 R(10,11) 1.4557 estimate D2E/DX2 ! ! R17 R(10,20) 1.094 estimate D2E/DX2 ! ! R18 R(10,21) 1.0895 estimate D2E/DX2 ! ! R19 R(11,12) 1.2241 estimate D2E/DX2 ! ! R20 R(11,13) 1.2814 estimate D2E/DX2 ! ! R21 R(13,22) 0.9358 estimate D2E/DX2 ! ! R22 R(13,23) 0.9352 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.1629 estimate D2E/DX2 ! ! A2 A(2,1,10) 114.0826 estimate D2E/DX2 ! ! A3 A(6,1,10) 113.2528 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.5243 estimate D2E/DX2 ! ! A5 A(1,2,14) 109.8024 estimate D2E/DX2 ! ! A6 A(1,2,15) 109.2773 estimate D2E/DX2 ! ! A7 A(3,2,14) 108.5445 estimate D2E/DX2 ! ! A8 A(3,2,15) 104.5133 estimate D2E/DX2 ! ! A9 A(14,2,15) 105.3022 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.1501 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.6584 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.1631 estimate D2E/DX2 ! ! A13 A(3,5,16) 121.301 estimate D2E/DX2 ! ! A14 A(1,6,7) 119.6284 estimate D2E/DX2 ! ! A15 A(1,6,17) 109.6439 estimate D2E/DX2 ! ! A16 A(1,6,18) 108.6182 estimate D2E/DX2 ! ! A17 A(7,6,17) 107.8476 estimate D2E/DX2 ! ! A18 A(7,6,18) 104.6692 estimate D2E/DX2 ! ! A19 A(17,6,18) 105.4866 estimate D2E/DX2 ! ! A20 A(6,7,8) 122.0939 estimate D2E/DX2 ! ! A21 A(6,7,9) 121.4988 estimate D2E/DX2 ! ! A22 A(8,7,9) 116.3636 estimate D2E/DX2 ! ! A23 A(7,9,19) 121.1577 estimate D2E/DX2 ! ! A24 A(1,10,11) 118.9483 estimate D2E/DX2 ! ! A25 A(1,10,20) 109.7248 estimate D2E/DX2 ! ! A26 A(1,10,21) 109.882 estimate D2E/DX2 ! ! A27 A(11,10,20) 108.8089 estimate D2E/DX2 ! ! A28 A(11,10,21) 104.0194 estimate D2E/DX2 ! ! A29 A(20,10,21) 104.3898 estimate D2E/DX2 ! ! A30 A(10,11,12) 121.7215 estimate D2E/DX2 ! ! A31 A(10,11,13) 122.7327 estimate D2E/DX2 ! ! A32 A(12,11,13) 115.492 estimate D2E/DX2 ! ! A33 A(11,13,22) 120.262 estimate D2E/DX2 ! ! A34 A(11,13,23) 120.2607 estimate D2E/DX2 ! ! A35 A(22,13,23) 119.4773 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -166.3784 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 68.1408 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -46.8891 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 61.2082 estimate D2E/DX2 ! ! D5 D(10,1,2,14) -64.2726 estimate D2E/DX2 ! ! D6 D(10,1,2,15) -179.3026 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 56.2485 estimate D2E/DX2 ! ! D8 D(2,1,6,17) -69.0182 estimate D2E/DX2 ! ! D9 D(2,1,6,18) 176.1836 estimate D2E/DX2 ! ! D10 D(10,1,6,7) -170.9427 estimate D2E/DX2 ! ! D11 D(10,1,6,17) 63.7906 estimate D2E/DX2 ! ! D12 D(10,1,6,18) -51.0076 estimate D2E/DX2 ! ! D13 D(2,1,10,11) -164.4524 estimate D2E/DX2 ! ! D14 D(2,1,10,20) 69.4094 estimate D2E/DX2 ! ! D15 D(2,1,10,21) -44.8208 estimate D2E/DX2 ! ! D16 D(6,1,10,11) 62.7 estimate D2E/DX2 ! ! D17 D(6,1,10,20) -63.4382 estimate D2E/DX2 ! ! D18 D(6,1,10,21) -177.6684 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 107.6744 estimate D2E/DX2 ! ! D20 D(1,2,3,5) -74.3403 estimate D2E/DX2 ! ! D21 D(14,2,3,4) -126.238 estimate D2E/DX2 ! ! D22 D(14,2,3,5) 51.7473 estimate D2E/DX2 ! ! D23 D(15,2,3,4) -14.2522 estimate D2E/DX2 ! ! D24 D(15,2,3,5) 163.7331 estimate D2E/DX2 ! ! D25 D(2,3,5,16) 178.8216 estimate D2E/DX2 ! ! D26 D(4,3,5,16) -3.0789 estimate D2E/DX2 ! ! D27 D(1,6,7,8) 105.2752 estimate D2E/DX2 ! ! D28 D(1,6,7,9) -77.2181 estimate D2E/DX2 ! ! D29 D(17,6,7,8) -128.6094 estimate D2E/DX2 ! ! D30 D(17,6,7,9) 48.8974 estimate D2E/DX2 ! ! D31 D(18,6,7,8) -16.6314 estimate D2E/DX2 ! ! D32 D(18,6,7,9) 160.8754 estimate D2E/DX2 ! ! D33 D(6,7,9,19) -179.292 estimate D2E/DX2 ! ! D34 D(8,7,9,19) -1.6494 estimate D2E/DX2 ! ! D35 D(1,10,11,12) 102.3261 estimate D2E/DX2 ! ! D36 D(1,10,11,13) -80.4615 estimate D2E/DX2 ! ! D37 D(20,10,11,12) -131.1008 estimate D2E/DX2 ! ! D38 D(20,10,11,13) 46.1116 estimate D2E/DX2 ! ! D39 D(21,10,11,12) -20.268 estimate D2E/DX2 ! ! D40 D(21,10,11,13) 156.9444 estimate D2E/DX2 ! ! D41 D(10,11,13,22) -177.3257 estimate D2E/DX2 ! ! D42 D(10,11,13,23) 2.7348 estimate D2E/DX2 ! ! D43 D(12,11,13,22) 0.0475 estimate D2E/DX2 ! ! D44 D(12,11,13,23) -179.892 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 111 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.507485 0.000000 3 C 2.546795 1.455414 0.000000 4 O 3.411731 2.346026 1.221872 0.000000 5 O 3.168718 2.343638 1.225573 2.077396 0.000000 6 C 1.507918 2.531261 3.859863 4.611306 4.587900 7 C 2.560975 3.105973 4.401014 4.841463 5.377155 8 O 3.410604 4.127963 5.286363 5.575197 6.289231 9 O 3.205259 3.185543 4.460550 4.790521 5.514477 10 C 1.508603 2.530688 3.126854 4.180135 3.170546 11 C 2.553631 3.859331 4.391301 5.314439 4.392234 12 O 3.379361 4.568779 4.775477 5.553907 4.648824 13 N 3.274213 4.683532 5.458122 6.401082 5.538676 14 H 2.141439 1.093689 2.080116 3.071324 2.609475 15 H 2.132655 1.090836 2.025804 2.393176 3.153580 16 H 3.966293 3.154603 1.843496 2.248821 0.880464 17 H 2.140046 2.855220 4.263065 5.150500 4.861316 18 H 2.124614 3.451745 4.648761 5.391200 5.273612 19 H 4.008846 3.916327 5.085255 5.247864 6.199711 20 H 2.141701 2.858797 3.585925 4.755231 3.490189 21 H 2.140265 2.676705 2.724875 3.760392 2.430347 22 H 4.123622 5.559653 6.267822 7.161281 6.314884 23 H 3.238045 4.593634 5.566652 6.556604 5.728389 6 7 8 9 10 6 C 0.000000 7 C 1.454642 0.000000 8 O 2.346152 1.223574 0.000000 9 O 2.341440 1.225926 2.081402 0.000000 10 C 2.519101 3.866362 4.629144 4.591690 0.000000 11 C 3.132259 4.447930 4.904667 5.417068 1.455745 12 O 4.151892 5.342836 5.658378 6.339116 2.343385 13 N 3.275050 4.553791 4.886278 5.600695 2.403824 14 H 2.850212 3.520177 4.679115 3.409189 2.818399 15 H 2.681656 2.696798 3.670255 2.483231 3.458263 16 H 5.415105 6.158416 7.017639 6.282379 3.903089 17 H 1.093999 2.070819 3.075687 2.579338 2.797941 18 H 1.090819 2.027195 2.400189 3.148666 2.682863 19 H 3.152648 1.843031 2.251452 0.881031 5.430595 20 H 2.796513 4.206241 5.107377 4.791775 1.094041 21 H 3.453744 4.685275 5.449815 5.306410 1.089469 22 H 4.082060 5.260967 5.429055 6.367459 3.253047 23 H 2.901660 4.177738 4.593271 5.161062 2.574212 11 12 13 14 15 11 C 0.000000 12 O 1.224086 0.000000 13 N 1.281372 2.119063 0.000000 14 H 4.240578 5.091028 4.936461 0.000000 15 H 4.665374 5.370503 5.385258 1.736602 0.000000 16 H 5.004940 5.084879 6.206756 3.451492 3.857905 17 H 3.520953 4.677445 3.484882 2.742350 3.092532 18 H 2.742556 3.726187 2.570969 3.826935 3.677309 19 H 6.209910 7.086612 6.370398 4.175177 3.073299 20 H 2.084010 3.096310 2.635018 2.712520 3.817408 21 H 2.018552 2.391997 3.193141 3.015952 3.698143 22 H 1.930309 2.299004 0.935757 5.859635 6.237717 23 H 1.929838 2.975632 0.935198 4.697058 5.232111 16 17 18 19 20 16 H 0.000000 17 H 5.732472 0.000000 18 H 6.065193 1.738967 0.000000 19 H 6.925240 3.419521 3.852378 0.000000 20 H 4.264540 2.630946 3.046566 5.668406 0.000000 21 H 3.034733 3.767132 3.699605 6.119337 1.725195 22 H 6.929264 4.336186 3.247631 7.096116 3.522388 23 H 6.473681 2.874009 2.226791 5.937214 2.520775 21 22 23 21 H 0.000000 22 H 3.922298 0.000000 23 H 3.531614 1.616011 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003553 -0.003743 -0.101833 2 6 0 0.566274 1.337126 -0.488976 3 6 0 -0.055430 2.538048 0.049077 4 8 0 0.481498 3.217968 0.910698 5 8 0 -1.134920 2.944379 -0.365201 6 6 0 0.887320 -1.173164 -0.437417 7 6 0 2.247029 -1.212521 0.077971 8 8 0 2.572111 -1.949661 0.998884 9 8 0 3.140804 -0.537656 -0.420645 10 6 0 -1.437886 -0.207737 -0.522497 11 6 0 -2.200158 -1.293781 0.076370 12 8 0 -3.020793 -1.092161 0.961973 13 7 0 -2.100344 -2.509292 -0.316675 14 1 0 0.603713 1.423161 -1.578633 15 1 0 1.604574 1.395826 -0.159719 16 1 0 -1.514084 3.662861 -0.025741 17 1 0 0.936517 -1.298353 -1.523116 18 1 0 0.422305 -2.084817 -0.059878 19 1 0 3.964815 -0.571922 -0.110731 20 1 0 -1.494326 -0.295826 -1.611524 21 1 0 -2.021756 0.682789 -0.292271 22 1 0 -2.634353 -3.174604 0.067818 23 1 0 -1.492622 -2.738646 -0.989480 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6838362 0.6659224 0.3708102 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 837.0358467868 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -720.169769876 A.U. after 15 cycles Convg = 0.7062D-08 -V/T = 2.0062 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21170 -19.20649 -19.12134 -19.11651 -19.09575 Alpha occ. eigenvalues -- -14.36538 -14.35495 -10.32376 -10.31832 -10.28048 Alpha occ. eigenvalues -- -10.24280 -10.23649 -10.22938 -1.17851 -1.17386 Alpha occ. eigenvalues -- -1.04700 -1.01070 -1.00659 -0.93484 -0.92762 Alpha occ. eigenvalues -- -0.79355 -0.77856 -0.72868 -0.69740 -0.66130 Alpha occ. eigenvalues -- -0.61836 -0.58140 -0.53482 -0.52594 -0.51822 Alpha occ. eigenvalues -- -0.49221 -0.48840 -0.48685 -0.48109 -0.45963 Alpha occ. eigenvalues -- -0.44273 -0.42590 -0.41871 -0.40320 -0.39490 Alpha occ. eigenvalues -- -0.39185 -0.37943 -0.37008 -0.31492 -0.31020 Alpha occ. eigenvalues -- -0.27161 -0.26686 -0.26190 -0.24603 -0.22669 Alpha virt. eigenvalues -- -0.01877 0.01080 0.02428 0.06902 0.08700 Alpha virt. eigenvalues -- 0.08844 0.11357 0.12741 0.13221 0.13885 Alpha virt. eigenvalues -- 0.14323 0.15678 0.17173 0.18297 0.22091 Alpha virt. eigenvalues -- 0.22663 0.26552 0.27304 0.29540 0.31321 Alpha virt. eigenvalues -- 0.33303 0.34063 0.37539 0.38498 0.41074 Alpha virt. eigenvalues -- 0.49816 0.51563 0.52146 0.53640 0.55054 Alpha virt. eigenvalues -- 0.57017 0.58297 0.59526 0.59979 0.61344 Alpha virt. eigenvalues -- 0.63087 0.64231 0.66919 0.68047 0.69361 Alpha virt. eigenvalues -- 0.71025 0.71590 0.72576 0.73569 0.76577 Alpha virt. eigenvalues -- 0.79150 0.80214 0.81347 0.83518 0.84483 Alpha virt. eigenvalues -- 0.85203 0.86488 0.86928 0.88625 0.89265 Alpha virt. eigenvalues -- 0.90231 0.91922 0.92988 0.94694 0.94994 Alpha virt. eigenvalues -- 0.96549 0.98735 0.99499 1.00570 1.01971 Alpha virt. eigenvalues -- 1.02738 1.04277 1.05082 1.08149 1.08504 Alpha virt. eigenvalues -- 1.10125 1.13915 1.14035 1.15544 1.20849 Alpha virt. eigenvalues -- 1.22796 1.27035 1.29458 1.38710 1.39283 Alpha virt. eigenvalues -- 1.39618 1.40347 1.40888 1.41864 1.43835 Alpha virt. eigenvalues -- 1.47336 1.48753 1.51887 1.55805 1.56176 Alpha virt. eigenvalues -- 1.64392 1.65562 1.67848 1.70513 1.72576 Alpha virt. eigenvalues -- 1.73132 1.74494 1.75250 1.78533 1.81498 Alpha virt. eigenvalues -- 1.82956 1.83670 1.84226 1.84760 1.85698 Alpha virt. eigenvalues -- 1.87277 1.88885 1.90305 1.93050 1.93971 Alpha virt. eigenvalues -- 1.97962 1.99226 2.01581 2.04710 2.05498 Alpha virt. eigenvalues -- 2.06917 2.08143 2.09946 2.12753 2.13986 Alpha virt. eigenvalues -- 2.14863 2.22572 2.23953 2.30798 2.31026 Alpha virt. eigenvalues -- 2.38156 2.39893 2.43968 2.45916 2.47689 Alpha virt. eigenvalues -- 2.49567 2.56077 2.59876 2.62822 2.63793 Alpha virt. eigenvalues -- 2.64969 2.66009 2.70512 2.74024 2.79856 Alpha virt. eigenvalues -- 2.81778 2.87280 2.89884 2.91106 2.93398 Alpha virt. eigenvalues -- 2.94164 2.98358 2.99655 3.00160 3.16003 Alpha virt. eigenvalues -- 3.17169 3.18256 3.81835 3.87137 3.92663 Alpha virt. eigenvalues -- 3.99689 4.08670 4.11182 4.12991 4.25446 Alpha virt. eigenvalues -- 4.27094 4.30483 4.49458 4.51605 4.61808 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.421259 2 C -0.192558 3 C 0.523316 4 O -0.484564 5 O -0.464374 6 C -0.192967 7 C 0.514195 8 O -0.480149 9 O -0.464551 10 C -0.215616 11 C 0.547468 12 O -0.511981 13 N -0.670425 14 H 0.139452 15 H 0.204095 16 H 0.420282 17 H 0.132301 18 H 0.194540 19 H 0.421276 20 H 0.122701 21 H 0.207942 22 H 0.348373 23 H 0.322502 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.421259 2 C 0.150990 3 C 0.523316 4 O -0.484564 5 O -0.044092 6 C 0.133875 7 C 0.514195 8 O -0.480149 9 O -0.043275 10 C 0.115026 11 C 0.547468 12 O -0.511981 13 N 0.000451 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2874.1882 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8310 Y= -0.7735 Z= -6.0141 Tot= 6.1203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.146749134 RMS 0.034156216 Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00255 0.00264 0.00270 0.01351 0.01356 Eigenvalues --- 0.01366 0.01537 0.01964 0.01974 0.02066 Eigenvalues --- 0.03261 0.03261 0.03994 0.03999 0.04219 Eigenvalues --- 0.04226 0.04315 0.06282 0.06320 0.06330 Eigenvalues --- 0.11012 0.11102 0.11161 0.13863 0.13912 Eigenvalues --- 0.13945 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18584 0.18753 0.22006 0.22038 0.22068 Eigenvalues --- 0.24982 0.24991 0.24994 0.25000 0.25000 Eigenvalues --- 0.25000 0.31491 0.31561 0.31605 0.34350 Eigenvalues --- 0.34355 0.34390 0.34716 0.34718 0.34874 Eigenvalues --- 0.37502 0.37544 0.37643 0.61032 0.61169 Eigenvalues --- 0.72644 0.76621 0.76809 0.92805 0.92956 Eigenvalues --- 0.93596 0.93817 0.945591000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Quadratic step=1.445D+00 exceeds max=3.000D-01 adjusted using Lamda=-5.210D-01. Angle between NR and scaled steps= 59.75 degrees. Angle between quadratic step and forces= 14.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04052701 RMS(Int)= 0.00065940 Iteration 2 RMS(Cart)= 0.00110737 RMS(Int)= 0.00002668 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00002667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84873 -0.02538 0.00000 -0.03033 -0.03033 2.81841 R2 2.84955 -0.02701 0.00000 -0.03229 -0.03229 2.81727 R3 2.85085 -0.02488 0.00000 -0.02977 -0.02977 2.82108 R4 2.75033 0.03711 0.00000 0.04139 0.04139 2.79173 R5 2.06677 0.01062 0.00000 0.01228 0.01228 2.07905 R6 2.06138 -0.00169 0.00000 -0.00194 -0.00194 2.05944 R7 2.30900 0.02110 0.00000 0.01439 0.01439 2.32339 R8 2.31600 0.14675 0.00000 0.10117 0.10117 2.41717 R9 1.66383 0.11633 0.00000 0.09024 0.09024 1.75408 R10 2.74888 0.03766 0.00000 0.04197 0.04197 2.79085 R11 2.06736 0.01171 0.00000 0.01355 0.01355 2.08091 R12 2.06135 -0.00127 0.00000 -0.00146 -0.00146 2.05989 R13 2.31222 0.01761 0.00000 0.01207 0.01207 2.32429 R14 2.31666 0.14550 0.00000 0.10041 0.10041 2.41708 R15 1.66491 0.11550 0.00000 0.08973 0.08973 1.75464 R16 2.75096 0.04431 0.00000 0.04945 0.04945 2.80041 R17 2.06744 0.01183 0.00000 0.01369 0.01369 2.08113 R18 2.05880 -0.00036 0.00000 -0.00041 -0.00041 2.05839 R19 2.31319 0.02688 0.00000 0.01845 0.01845 2.33163 R20 2.42144 0.10625 0.00000 0.08518 0.08518 2.50662 R21 1.76832 0.08398 0.00000 0.07423 0.07423 1.84255 R22 1.76727 0.08668 0.00000 0.07653 0.07653 1.84379 A1 1.99252 -0.00220 0.00000 -0.00357 -0.00358 1.98894 A2 1.99112 -0.00204 0.00000 -0.00334 -0.00335 1.98777 A3 1.97663 0.00115 0.00000 0.00116 0.00114 1.97778 A4 2.06864 -0.01620 0.00000 -0.02217 -0.02217 2.04647 A5 1.91641 0.00553 0.00000 0.00754 0.00755 1.92396 A6 1.90725 -0.00007 0.00000 -0.00108 -0.00108 1.90617 A7 1.89446 0.00474 0.00000 0.00635 0.00634 1.90080 A8 1.82410 0.00690 0.00000 0.00943 0.00936 1.83346 A9 1.83787 0.00076 0.00000 0.00241 0.00236 1.84023 A10 2.13192 -0.01072 0.00000 -0.01391 -0.01391 2.11801 A11 2.12334 -0.03793 0.00000 -0.04920 -0.04920 2.07414 A12 2.02743 0.04863 0.00000 0.06307 0.06307 2.09050 A13 2.11710 -0.03340 0.00000 -0.04905 -0.04905 2.06805 A14 2.08791 -0.01693 0.00000 -0.02321 -0.02322 2.06469 A15 1.91365 0.00532 0.00000 0.00724 0.00725 1.92090 A16 1.89575 0.00078 0.00000 0.00013 0.00012 1.89586 A17 1.88230 0.00533 0.00000 0.00719 0.00719 1.88949 A18 1.82682 0.00593 0.00000 0.00784 0.00777 1.83459 A19 1.84109 0.00145 0.00000 0.00362 0.00357 1.84465 A20 2.13094 -0.00961 0.00000 -0.01246 -0.01246 2.11848 A21 2.12055 -0.03779 0.00000 -0.04902 -0.04902 2.07153 A22 2.03093 0.04737 0.00000 0.06145 0.06145 2.09238 A23 2.11460 -0.03317 0.00000 -0.04871 -0.04871 2.06589 A24 2.07604 -0.01265 0.00000 -0.01736 -0.01737 2.05867 A25 1.91506 0.00421 0.00000 0.00574 0.00577 1.92083 A26 1.91780 -0.00392 0.00000 -0.00699 -0.00699 1.91082 A27 1.89907 0.00480 0.00000 0.00687 0.00686 1.90594 A28 1.81548 0.00757 0.00000 0.01059 0.01049 1.82598 A29 1.82195 0.00167 0.00000 0.00367 0.00363 1.82557 A30 2.12444 -0.01235 0.00000 -0.01603 -0.01603 2.10842 A31 2.14209 -0.02644 0.00000 -0.03429 -0.03429 2.10780 A32 2.01572 0.03875 0.00000 0.05027 0.05027 2.06598 A33 2.09897 -0.00833 0.00000 -0.01224 -0.01224 2.08673 A34 2.09894 0.01098 0.00000 0.01613 0.01613 2.11507 A35 2.08527 -0.00265 0.00000 -0.00389 -0.00389 2.08138 D1 -2.90385 -0.00017 0.00000 -0.00041 -0.00043 -2.90428 D2 1.18928 0.00148 0.00000 0.00208 0.00209 1.19137 D3 -0.81837 -0.00246 0.00000 -0.00438 -0.00435 -0.82272 D4 1.06828 0.00242 0.00000 0.00488 0.00484 1.07313 D5 -1.12177 0.00406 0.00000 0.00737 0.00736 -1.11441 D6 -3.12942 0.00013 0.00000 0.00091 0.00093 -3.12849 D7 0.98172 0.00319 0.00000 0.00587 0.00585 0.98757 D8 -1.20460 0.00476 0.00000 0.00825 0.00825 -1.19634 D9 3.07498 -0.00024 0.00000 -0.00001 0.00001 3.07500 D10 -2.98351 -0.00088 0.00000 -0.00149 -0.00152 -2.98503 D11 1.11336 0.00069 0.00000 0.00088 0.00088 1.11424 D12 -0.89025 -0.00431 0.00000 -0.00738 -0.00736 -0.89761 D13 -2.87024 -0.00072 0.00000 -0.00109 -0.00113 -2.87137 D14 1.21142 -0.00081 0.00000 -0.00158 -0.00159 1.20983 D15 -0.78227 -0.00299 0.00000 -0.00529 -0.00525 -0.78752 D16 1.09432 0.00343 0.00000 0.00639 0.00635 1.10067 D17 -1.10720 0.00334 0.00000 0.00589 0.00589 -1.10132 D18 -3.10090 0.00116 0.00000 0.00218 0.00223 -3.09867 D19 1.87927 -0.00045 0.00000 -0.00049 -0.00052 1.87875 D20 -1.29748 -0.00049 0.00000 -0.00069 -0.00069 -1.29818 D21 -2.20327 -0.00150 0.00000 -0.00212 -0.00216 -2.20542 D22 0.90316 -0.00154 0.00000 -0.00232 -0.00233 0.90083 D23 -0.24875 0.00454 0.00000 0.00764 0.00766 -0.24109 D24 2.85768 0.00449 0.00000 0.00744 0.00749 2.86517 D25 3.12103 0.00101 0.00000 0.00162 0.00166 3.12269 D26 -0.05374 -0.00004 0.00000 0.00011 0.00006 -0.05367 D27 1.83740 -0.00064 0.00000 -0.00088 -0.00090 1.83650 D28 -1.34771 -0.00024 0.00000 -0.00029 -0.00028 -1.34799 D29 -2.24466 -0.00191 0.00000 -0.00281 -0.00285 -2.24751 D30 0.85342 -0.00151 0.00000 -0.00222 -0.00223 0.85119 D31 -0.29027 0.00461 0.00000 0.00779 0.00780 -0.28247 D32 2.80780 0.00501 0.00000 0.00838 0.00842 2.81622 D33 -3.12924 0.00044 0.00000 0.00054 0.00058 -3.12866 D34 -0.02879 -0.00040 0.00000 -0.00048 -0.00052 -0.02931 D35 1.78593 -0.00270 0.00000 -0.00447 -0.00450 1.78143 D36 -1.40432 -0.00253 0.00000 -0.00440 -0.00440 -1.40872 D37 -2.28814 -0.00278 0.00000 -0.00436 -0.00442 -2.29256 D38 0.80480 -0.00261 0.00000 -0.00430 -0.00432 0.80048 D39 -0.35374 0.00449 0.00000 0.00737 0.00740 -0.34634 D40 2.73920 0.00466 0.00000 0.00743 0.00750 2.74670 D41 -3.09492 -0.00010 0.00000 -0.00038 -0.00035 -3.09526 D42 0.04773 -0.00066 0.00000 -0.00138 -0.00135 0.04638 D43 0.00083 -0.00114 0.00000 -0.00187 -0.00190 -0.00107 D44 -3.13971 -0.00169 0.00000 -0.00287 -0.00290 3.14058 Item Value Threshold Converged? Maximum Force 0.146749 0.000450 NO RMS Force 0.034156 0.000300 NO Maximum Displacement 0.109351 0.001800 NO RMS Displacement 0.040616 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.491438 0.000000 3 C 2.534722 1.477318 0.000000 4 O 3.397694 2.363097 1.229486 0.000000 5 O 3.150662 2.375196 1.279109 2.170203 0.000000 6 C 1.490833 2.500547 3.840633 4.587641 4.558445 7 C 2.547776 3.068749 4.372609 4.794763 5.364584 8 O 3.394825 4.094839 5.253438 5.520926 6.275167 9 O 3.187145 3.113555 4.402787 4.718642 5.476625 10 C 1.492851 2.501284 3.092474 4.150678 3.098274 11 C 2.549248 3.847880 4.369456 5.289994 4.334805 12 O 3.370816 4.550119 4.731940 5.504601 4.573918 13 N 3.276257 4.674428 5.458883 6.400919 5.505806 14 H 2.137720 1.100186 2.108614 3.098379 2.626201 15 H 2.117063 1.089807 2.050910 2.413286 3.206773 16 H 3.986904 3.221487 1.905367 2.346512 0.928218 17 H 2.135724 2.831547 4.257107 5.141669 4.832867 18 H 2.109215 3.422002 4.623283 5.360565 5.231810 19 H 4.029055 3.886144 5.057847 5.192014 6.203283 20 H 2.137527 2.838420 3.568449 4.743638 3.417088 21 H 2.121248 2.643902 2.671328 3.717332 2.330714 22 H 4.161917 5.588758 6.304554 7.194797 6.318910 23 H 3.249720 4.582298 5.576212 6.566350 5.704284 6 7 8 9 10 6 C 0.000000 7 C 1.476852 0.000000 8 O 2.363389 1.229961 0.000000 9 O 2.372930 1.279063 2.171750 0.000000 10 C 2.492615 3.851090 4.609818 4.564435 0.000000 11 C 3.111170 4.437134 4.877561 5.419213 1.481912 12 O 4.134014 5.326396 5.623907 6.337221 2.364555 13 N 3.240693 4.535385 4.854071 5.600870 2.442674 14 H 2.831449 3.502824 4.667075 3.336577 2.796441 15 H 2.652766 2.644955 3.627977 2.391540 3.428814 16 H 5.426186 6.179980 7.033048 6.279459 3.873923 17 H 1.101168 2.100655 3.103949 2.596057 2.783510 18 H 1.090047 2.051541 2.419702 3.200811 2.661754 19 H 3.219284 1.904380 2.346496 0.928513 5.444232 20 H 2.778086 4.205237 5.104484 4.765997 1.101284 21 H 3.423760 4.657473 5.417867 5.258144 1.089251 22 H 4.081978 5.269044 5.413647 6.403456 3.328718 23 H 2.869083 4.162479 4.574279 5.152671 2.627068 11 12 13 14 15 11 C 0.000000 12 O 1.233848 0.000000 13 N 1.326446 2.199383 0.000000 14 H 4.242209 5.087564 4.930724 0.000000 15 H 4.647668 5.344934 5.365442 1.742527 0.000000 16 H 4.977337 5.024494 6.212193 3.511050 3.942413 17 H 3.518752 4.680660 3.453136 2.721767 3.068899 18 H 2.711920 3.705647 2.522384 3.808864 3.648074 19 H 6.247243 7.115619 6.405917 4.149738 3.018777 20 H 2.117176 3.129165 2.663406 2.690722 3.796856 21 H 2.048763 2.416320 3.249428 2.990146 3.664417 22 H 1.996569 2.405554 0.975037 5.893718 6.253594 23 H 2.012889 3.087776 0.975694 4.679571 5.207674 16 17 18 19 20 16 H 0.000000 17 H 5.749733 0.000000 18 H 6.061440 1.746432 0.000000 19 H 6.957728 3.479040 3.935540 0.000000 20 H 4.239591 2.615810 3.033018 5.688556 0.000000 21 H 2.976392 3.749873 3.676221 6.109552 1.733190 22 H 6.966692 4.339675 3.229649 7.162878 3.589360 23 H 6.495022 2.823633 2.193666 5.966054 2.551068 21 22 23 21 H 0.000000 22 H 4.017114 0.000000 23 H 3.598296 1.682999 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000420 -0.006973 -0.109335 2 6 0 0.703806 1.249635 -0.495843 3 6 0 0.187399 2.514711 0.065741 4 8 0 0.800380 3.123698 0.940398 5 8 0 -0.900988 2.998119 -0.401003 6 6 0 0.751851 -1.249906 -0.443683 7 6 0 2.116768 -1.409094 0.097383 8 8 0 2.350198 -2.174452 1.031482 9 8 0 3.075209 -0.767555 -0.455628 10 6 0 -1.432109 -0.051569 -0.529908 11 6 0 -2.307562 -1.072291 0.092807 12 8 0 -3.094328 -0.765924 0.992540 13 7 0 -2.303322 -2.325767 -0.341058 14 1 0 0.749854 1.338468 -1.591470 15 1 0 1.740887 1.195803 -0.165322 16 1 0 -1.229089 3.785141 -0.034214 17 1 0 0.796080 -1.382340 -1.535963 18 1 0 0.194342 -2.106713 -0.065174 19 1 0 3.933117 -0.879033 -0.118430 20 1 0 -1.501368 -0.134896 -1.625848 21 1 0 -1.909174 0.899356 -0.296201 22 1 0 -2.914329 -2.974056 0.055287 23 1 0 -1.698816 -2.612546 -1.051205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6888941 0.6669233 0.3751807 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 832.8242719688 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.241320161 A.U. after 14 cycles Convg = 0.5326D-08 -V/T = 2.0079 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.064246889 RMS 0.015681805 Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.75D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00255 0.00264 0.00270 0.01351 0.01356 Eigenvalues --- 0.01366 0.01565 0.02004 0.02013 0.02098 Eigenvalues --- 0.03261 0.03261 0.03994 0.03999 0.04326 Eigenvalues --- 0.04354 0.04442 0.06323 0.06355 0.06365 Eigenvalues --- 0.10828 0.10957 0.10970 0.13762 0.13834 Eigenvalues --- 0.13839 0.15672 0.16000 0.16000 0.16017 Eigenvalues --- 0.18531 0.18652 0.22000 0.22031 0.22060 Eigenvalues --- 0.24677 0.24982 0.24991 0.25000 0.25000 Eigenvalues --- 0.27190 0.31492 0.31547 0.31633 0.34346 Eigenvalues --- 0.34352 0.34388 0.34714 0.34718 0.34873 Eigenvalues --- 0.37284 0.37526 0.37613 0.61059 0.62462 Eigenvalues --- 0.71753 0.74663 0.76717 0.85884 0.92881 Eigenvalues --- 0.93670 0.94229 1.012461000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.84069 -0.84069 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.266 Iteration 1 RMS(Cart)= 0.11044164 RMS(Int)= 0.00365437 Iteration 2 RMS(Cart)= 0.00614307 RMS(Int)= 0.00008348 Iteration 3 RMS(Cart)= 0.00002045 RMS(Int)= 0.00008291 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008291 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.81841 -0.01587 -0.00677 -0.00738 -0.01416 2.80425 R2 2.81727 -0.01782 -0.00721 -0.00931 -0.01652 2.80074 R3 2.82108 -0.01613 -0.00665 -0.00815 -0.01480 2.80628 R4 2.79173 0.02339 0.00925 0.00944 0.01869 2.81042 R5 2.07905 0.00662 0.00274 0.00282 0.00557 2.08462 R6 2.05944 -0.00158 -0.00043 -0.00119 -0.00163 2.05781 R7 2.32339 -0.00982 0.00321 -0.00970 -0.00648 2.31691 R8 2.41717 0.06425 0.02260 0.00112 0.02371 2.44088 R9 1.75408 0.04669 0.02016 -0.00180 0.01836 1.77244 R10 2.79085 0.02361 0.00937 0.00939 0.01877 2.80961 R11 2.08091 0.00739 0.00303 0.00325 0.00628 2.08719 R12 2.05989 -0.00105 -0.00033 -0.00070 -0.00103 2.05886 R13 2.32429 -0.01107 0.00270 -0.00966 -0.00696 2.31733 R14 2.41708 0.06411 0.02243 0.00132 0.02375 2.44083 R15 1.75464 0.04641 0.02004 -0.00176 0.01828 1.77292 R16 2.80041 0.02698 0.01105 0.01005 0.02110 2.82151 R17 2.08113 0.00736 0.00306 0.00313 0.00619 2.08731 R18 2.05839 -0.00101 -0.00009 -0.00120 -0.00130 2.05709 R19 2.33163 -0.00313 0.00412 -0.00758 -0.00346 2.32818 R20 2.50662 0.04284 0.01903 -0.00166 0.01737 2.52399 R21 1.84255 0.03466 0.01658 -0.00107 0.01551 1.85807 R22 1.84379 0.03397 0.01709 -0.00254 0.01455 1.85835 A1 1.98894 -0.00151 -0.00080 -0.01181 -0.01299 1.97595 A2 1.98777 -0.00136 -0.00075 -0.01162 -0.01275 1.97502 A3 1.97778 0.00035 0.00025 -0.01084 -0.01099 1.96678 A4 2.04647 -0.01020 -0.00495 -0.00871 -0.01371 2.03275 A5 1.92396 0.00423 0.00169 0.00777 0.00948 1.93345 A6 1.90617 -0.00015 -0.00024 -0.00461 -0.00496 1.90121 A7 1.90080 0.00257 0.00142 0.00205 0.00350 1.90431 A8 1.83346 0.00330 0.00209 -0.00495 -0.00298 1.83048 A9 1.84023 0.00122 0.00053 0.00976 0.01028 1.85051 A10 2.11801 0.00206 -0.00311 0.01321 0.01010 2.12811 A11 2.07414 -0.02271 -0.01099 -0.01185 -0.02284 2.05129 A12 2.09050 0.02063 0.01409 -0.00154 0.01254 2.10304 A13 2.06805 -0.03033 -0.01096 -0.04733 -0.05828 2.00977 A14 2.06469 -0.01119 -0.00519 -0.01080 -0.01606 2.04863 A15 1.92090 0.00426 0.00162 0.00823 0.00988 1.93078 A16 1.89586 0.00049 0.00003 -0.00424 -0.00438 1.89148 A17 1.88949 0.00301 0.00161 0.00232 0.00397 1.89346 A18 1.83459 0.00270 0.00174 -0.00664 -0.00507 1.82953 A19 1.84465 0.00190 0.00080 0.01319 0.01398 1.85863 A20 2.11848 0.00268 -0.00278 0.01351 0.01073 2.12921 A21 2.07153 -0.02329 -0.01095 -0.01305 -0.02399 2.04754 A22 2.09238 0.02059 0.01373 -0.00048 0.01325 2.10562 A23 2.06589 -0.03010 -0.01088 -0.04694 -0.05782 2.00808 A24 2.05867 -0.00844 -0.00388 -0.00839 -0.01235 2.04632 A25 1.92083 0.00356 0.00129 0.00791 0.00926 1.93009 A26 1.91082 -0.00298 -0.00156 -0.01004 -0.01171 1.89911 A27 1.90594 0.00276 0.00153 0.00405 0.00561 1.91155 A28 1.82598 0.00426 0.00234 -0.00314 -0.00099 1.82499 A29 1.82557 0.00191 0.00081 0.01125 0.01207 1.83764 A30 2.10842 -0.00226 -0.00358 0.00615 0.00257 2.11098 A31 2.10780 -0.01560 -0.00766 -0.00783 -0.01549 2.09230 A32 2.06598 0.01783 0.01123 0.00146 0.01269 2.07867 A33 2.08673 -0.00547 -0.00273 -0.00538 -0.00813 2.07861 A34 2.11507 0.00691 0.00360 0.00619 0.00978 2.12486 A35 2.08138 -0.00144 -0.00087 -0.00080 -0.00168 2.07970 D1 -2.90428 0.00054 -0.00010 0.11327 0.11318 -2.79111 D2 1.19137 0.00152 0.00047 0.11060 0.11113 1.30250 D3 -0.82272 -0.00223 -0.00097 0.09713 0.09625 -0.72647 D4 1.07313 0.00289 0.00108 0.15273 0.15372 1.22684 D5 -1.11441 0.00387 0.00164 0.15006 0.15167 -0.96274 D6 -3.12849 0.00011 0.00021 0.13659 0.13678 -2.99171 D7 0.98757 0.00312 0.00131 0.10435 0.10556 1.09313 D8 -1.19634 0.00423 0.00184 0.10247 0.10430 -1.09204 D9 3.07500 -0.00064 0.00000 0.08459 0.08459 -3.12360 D10 -2.98503 -0.00003 -0.00034 0.06474 0.06438 -2.92065 D11 1.11424 0.00108 0.00020 0.06287 0.06312 1.17736 D12 -0.89761 -0.00379 -0.00164 0.04498 0.04341 -0.85420 D13 -2.87137 -0.00014 -0.00025 0.04280 0.04251 -2.82886 D14 1.20983 -0.00023 -0.00036 0.03683 0.03650 1.24633 D15 -0.78752 -0.00282 -0.00117 0.02458 0.02352 -0.76399 D16 1.10067 0.00307 0.00142 0.08247 0.08378 1.18445 D17 -1.10132 0.00299 0.00131 0.07650 0.07777 -1.02354 D18 -3.09867 0.00040 0.00050 0.06425 0.06480 -3.03387 D19 1.87875 -0.00074 -0.00012 -0.00068 -0.00078 1.87797 D20 -1.29818 -0.00101 -0.00015 -0.00649 -0.00662 -1.30480 D21 -2.20542 -0.00076 -0.00048 0.00491 0.00442 -2.20101 D22 0.90083 -0.00104 -0.00052 -0.00091 -0.00143 0.89941 D23 -0.24109 0.00334 0.00171 0.01456 0.01625 -0.22484 D24 2.86517 0.00307 0.00167 0.00874 0.01040 2.87557 D25 3.12269 0.00064 0.00037 0.00398 0.00437 3.12705 D26 -0.05367 0.00001 0.00001 -0.00143 -0.00143 -0.05510 D27 1.83650 -0.00090 -0.00020 -0.00234 -0.00251 1.83399 D28 -1.34799 -0.00076 -0.00006 -0.00264 -0.00266 -1.35065 D29 -2.24751 -0.00120 -0.00064 0.00256 0.00192 -2.24559 D30 0.85119 -0.00105 -0.00050 0.00226 0.00177 0.85295 D31 -0.28247 0.00352 0.00174 0.01544 0.01714 -0.26533 D32 2.81622 0.00367 0.00188 0.01515 0.01699 2.83321 D33 -3.12866 0.00004 0.00013 -0.00139 -0.00125 -3.12991 D34 -0.02931 -0.00025 -0.00012 -0.00132 -0.00145 -0.03075 D35 1.78143 -0.00273 -0.00101 -0.02674 -0.02774 1.75369 D36 -1.40872 -0.00288 -0.00098 -0.03200 -0.03295 -1.44167 D37 -2.29256 -0.00219 -0.00099 -0.01886 -0.01988 -2.31244 D38 0.80048 -0.00234 -0.00096 -0.02412 -0.02510 0.77539 D39 -0.34634 0.00317 0.00165 -0.00586 -0.00422 -0.35056 D40 2.74670 0.00302 0.00168 -0.01112 -0.00943 2.73727 D41 -3.09526 -0.00027 -0.00008 -0.00242 -0.00248 -3.09775 D42 0.04638 -0.00103 -0.00030 -0.01000 -0.01028 0.03610 D43 -0.00107 -0.00095 -0.00042 -0.00742 -0.00786 -0.00893 D44 3.14058 -0.00170 -0.00065 -0.01500 -0.01566 3.12492 Item Value Threshold Converged? Maximum Force 0.064247 0.000450 NO RMS Force 0.015682 0.000300 NO Maximum Displacement 0.429461 0.001800 NO RMS Displacement 0.111015 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.483946 0.000000 3 C 2.526095 1.487209 0.000000 4 O 3.392178 2.375673 1.226055 0.000000 5 O 3.132914 2.378232 1.291658 2.186069 0.000000 6 C 1.482089 2.476383 3.806874 4.525870 4.546069 7 C 2.536478 3.084470 4.311527 4.673238 5.330040 8 O 3.386348 4.128341 5.196993 5.420466 6.218860 9 O 3.164300 3.103919 4.301221 4.514668 5.434530 10 C 1.485018 2.478069 3.141382 4.219588 3.137133 11 C 2.542577 3.826824 4.373321 5.318824 4.306536 12 O 3.353151 4.508155 4.693452 5.515644 4.463518 13 N 3.278197 4.669541 5.477804 6.422785 5.518473 14 H 2.140198 1.103132 2.121986 3.111517 2.625420 15 H 2.106282 1.088947 2.056522 2.426706 3.214571 16 H 3.968231 3.217555 1.891531 2.322350 0.937932 17 H 2.137695 2.768011 4.224592 5.057686 4.861991 18 H 2.097999 3.399857 4.598386 5.329366 5.205478 19 H 4.003908 3.901820 4.958454 4.976379 6.159053 20 H 2.139815 2.840454 3.689995 4.859379 3.586305 21 H 2.105409 2.597641 2.722480 3.824133 2.337714 22 H 4.166907 5.585805 6.312865 7.208302 6.311443 23 H 3.270122 4.600299 5.627026 6.604152 5.770986 6 7 8 9 10 6 C 0.000000 7 C 1.486782 0.000000 8 O 2.376196 1.226278 0.000000 9 O 2.375143 1.291631 2.187845 0.000000 10 C 2.469766 3.827526 4.572526 4.546883 0.000000 11 C 3.126146 4.411664 4.818613 5.407758 1.493077 12 O 4.149798 5.289423 5.564587 6.296637 2.374707 13 N 3.265292 4.516302 4.777945 5.618030 2.449527 14 H 2.867615 3.638223 4.797710 3.500154 2.714294 15 H 2.584954 2.630459 3.676031 2.299469 3.401327 16 H 5.403207 6.105362 6.930087 6.184903 3.948560 17 H 1.104492 2.114671 3.118316 2.595453 2.798697 18 H 1.089504 2.055829 2.431126 3.207964 2.614810 19 H 3.214850 1.890723 2.323211 0.938187 5.421056 20 H 2.728710 4.182213 5.052857 4.773382 1.104557 21 H 3.395613 4.630158 5.391553 5.218759 1.088565 22 H 4.119640 5.250586 5.331390 6.420989 3.343329 23 H 2.901585 4.167237 4.513272 5.208053 2.637281 11 12 13 14 15 11 C 0.000000 12 O 1.232019 0.000000 13 N 1.335637 2.214115 0.000000 14 H 4.186490 4.992624 4.920136 0.000000 15 H 4.634343 5.336323 5.346476 1.750995 0.000000 16 H 4.976413 4.938297 6.246719 3.512387 3.934718 17 H 3.612049 4.763011 3.586003 2.721602 2.902809 18 H 2.708965 3.733731 2.502046 3.809537 3.611429 19 H 6.210278 7.043914 6.391124 4.349150 2.984678 20 H 2.133455 3.148878 2.663040 2.635190 3.752349 21 H 2.057099 2.428473 3.257356 2.833496 3.641825 22 H 2.006958 2.422693 0.983246 5.886209 6.243695 23 H 2.033010 3.109951 0.983395 4.710354 5.190439 16 17 18 19 20 16 H 0.000000 17 H 5.777035 0.000000 18 H 6.033089 1.757875 0.000000 19 H 6.847883 3.481701 3.927724 0.000000 20 H 4.452414 2.602801 2.924652 5.698095 0.000000 21 H 3.051606 3.734829 3.644103 6.070302 1.743312 22 H 6.977417 4.489613 3.238171 7.140478 3.599901 23 H 6.582269 2.975604 2.144214 5.994169 2.541653 21 22 23 21 H 0.000000 22 H 4.033531 0.000000 23 H 3.607016 1.695889 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017123 -0.001975 -0.172159 2 6 0 1.078249 0.901274 -0.603897 3 6 0 1.152159 2.223827 0.072255 4 8 0 2.029301 2.487282 0.887377 5 8 0 0.279970 3.115488 -0.263317 6 6 0 0.230550 -1.423609 -0.510096 7 6 0 1.408862 -2.079833 0.115582 8 8 0 1.293379 -2.880915 1.036825 9 8 0 2.570300 -1.811426 -0.381742 10 6 0 -1.360752 0.462993 -0.600814 11 6 0 -2.541962 -0.116760 0.104813 12 8 0 -3.118576 0.509889 0.995147 13 7 0 -3.023722 -1.304819 -0.269819 14 1 0 1.051226 1.055001 -1.695931 15 1 0 2.033877 0.424581 -0.390960 16 1 0 0.349577 3.932446 0.192153 17 1 0 0.295015 -1.557834 -1.604504 18 1 0 -0.624923 -2.009999 -0.176434 19 1 0 3.290001 -2.249891 0.030536 20 1 0 -1.484895 0.339254 -1.691375 21 1 0 -1.434560 1.534441 -0.423254 22 1 0 -3.824443 -1.658770 0.177770 23 1 0 -2.602595 -1.831581 -0.985528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6980828 0.6711313 0.3792733 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 833.5218901704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.257245025 A.U. after 16 cycles Convg = 0.3838D-08 -V/T = 2.0081 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.051810607 RMS 0.012195811 Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00246 0.00259 0.00279 0.01322 0.01356 Eigenvalues --- 0.01366 0.01769 0.02014 0.02019 0.02110 Eigenvalues --- 0.03247 0.03261 0.03993 0.04000 0.04385 Eigenvalues --- 0.04450 0.04567 0.06327 0.06388 0.06408 Eigenvalues --- 0.10698 0.10800 0.10827 0.13694 0.13754 Eigenvalues --- 0.13788 0.15239 0.16000 0.16003 0.16012 Eigenvalues --- 0.18133 0.18391 0.21472 0.22032 0.22147 Eigenvalues --- 0.24539 0.24980 0.24990 0.25000 0.25115 Eigenvalues --- 0.27296 0.31511 0.31577 0.32485 0.34350 Eigenvalues --- 0.34377 0.34653 0.34718 0.34723 0.34934 Eigenvalues --- 0.36524 0.37528 0.37628 0.60952 0.62246 Eigenvalues --- 0.67270 0.73857 0.76716 0.84894 0.92883 Eigenvalues --- 0.93686 0.94256 1.027731000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.969 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.26051 -3.26051 Cosine: 0.969 > 0.500 Length: 1.031 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.311 Iteration 1 RMS(Cart)= 0.16689327 RMS(Int)= 0.00754481 Iteration 2 RMS(Cart)= 0.01289445 RMS(Int)= 0.00015639 Iteration 3 RMS(Cart)= 0.00006960 RMS(Int)= 0.00015256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015256 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.80425 -0.01133 -0.01435 0.00086 -0.01349 2.79076 R2 2.80074 -0.01141 -0.01675 0.00641 -0.01034 2.79040 R3 2.80628 -0.01088 -0.01500 0.00352 -0.01148 2.79479 R4 2.81042 0.01789 0.01895 0.00338 0.02233 2.83275 R5 2.08462 0.00421 0.00564 -0.00229 0.00335 2.08796 R6 2.05781 -0.00108 -0.00165 0.00024 -0.00141 2.05640 R7 2.31691 -0.00912 -0.00657 -0.00308 -0.00965 2.30726 R8 2.44088 0.05156 0.02404 0.00851 0.03255 2.47343 R9 1.77244 0.03646 0.01861 0.00533 0.02393 1.79637 R10 2.80961 0.01882 0.01902 0.00607 0.02509 2.83471 R11 2.08719 0.00463 0.00637 -0.00282 0.00355 2.09073 R12 2.05886 -0.00074 -0.00104 0.00005 -0.00099 2.05787 R13 2.31733 -0.01046 -0.00705 -0.00374 -0.01080 2.30653 R14 2.44083 0.05181 0.02407 0.00902 0.03309 2.47392 R15 1.77292 0.03636 0.01853 0.00551 0.02404 1.79695 R16 2.82151 0.02106 0.02138 0.00532 0.02671 2.84822 R17 2.08731 0.00490 0.00627 -0.00169 0.00458 2.09189 R18 2.05709 0.00006 -0.00131 0.00296 0.00165 2.05874 R19 2.32818 -0.00436 -0.00350 -0.00309 -0.00660 2.32158 R20 2.52399 0.03257 0.01760 0.00345 0.02105 2.54504 R21 1.85807 0.02597 0.01572 0.00217 0.01790 1.87596 R22 1.85835 0.02517 0.01475 0.00145 0.01620 1.87455 A1 1.97595 0.00008 -0.01317 0.01439 0.00070 1.97665 A2 1.97502 -0.00329 -0.01292 -0.01118 -0.02450 1.95052 A3 1.96678 0.00146 -0.01114 0.01451 0.00279 1.96958 A4 2.03275 -0.01058 -0.01390 -0.02030 -0.03435 1.99840 A5 1.93345 0.00358 0.00961 -0.00403 0.00538 1.93883 A6 1.90121 0.00102 -0.00503 0.01373 0.00856 1.90977 A7 1.90431 0.00285 0.00355 -0.00127 0.00216 1.90647 A8 1.83048 0.00337 -0.00302 0.01081 0.00769 1.83817 A9 1.85051 0.00061 0.01042 0.00426 0.01456 1.86507 A10 2.12811 0.00211 0.01024 0.00479 0.01477 2.14287 A11 2.05129 -0.01765 -0.02315 -0.00491 -0.02833 2.02297 A12 2.10304 0.01554 0.01271 0.00185 0.01430 2.11734 A13 2.00977 -0.02234 -0.05907 -0.00223 -0.06130 1.94847 A14 2.04863 -0.00880 -0.01628 -0.00349 -0.01996 2.02867 A15 1.93078 0.00332 0.01001 0.00406 0.01414 1.94492 A16 1.89148 0.00058 -0.00444 0.00014 -0.00479 1.88669 A17 1.89346 0.00267 0.00402 0.00584 0.01001 1.90347 A18 1.82953 0.00166 -0.00514 -0.00639 -0.01193 1.81760 A19 1.85863 0.00127 0.01417 -0.00062 0.01356 1.87219 A20 2.12921 0.00213 0.01088 0.00206 0.01292 2.14214 A21 2.04754 -0.01676 -0.02432 0.00156 -0.02278 2.02476 A22 2.10562 0.01463 0.01343 -0.00322 0.01019 2.11581 A23 2.00808 -0.02216 -0.05861 -0.00217 -0.06078 1.94730 A24 2.04632 -0.00657 -0.01251 -0.00269 -0.01539 2.03093 A25 1.93009 0.00250 0.00938 -0.00042 0.00909 1.93918 A26 1.89911 -0.00235 -0.01187 -0.00370 -0.01586 1.88325 A27 1.91155 0.00251 0.00569 0.00575 0.01149 1.92304 A28 1.82499 0.00310 -0.00100 -0.00160 -0.00309 1.82190 A29 1.83764 0.00153 0.01224 0.00303 0.01532 1.85296 A30 2.11098 -0.00172 0.00260 0.00056 0.00312 2.11410 A31 2.09230 -0.01195 -0.01570 -0.00253 -0.01828 2.07403 A32 2.07867 0.01367 0.01286 0.00295 0.01578 2.09445 A33 2.07861 -0.00410 -0.00824 -0.00065 -0.00893 2.06967 A34 2.12486 0.00537 0.00992 0.00235 0.01223 2.13708 A35 2.07970 -0.00128 -0.00171 -0.00176 -0.00351 2.07619 D1 -2.79111 0.00038 0.11472 -0.04154 0.07327 -2.71784 D2 1.30250 0.00195 0.11264 -0.01958 0.09318 1.39568 D3 -0.72647 -0.00144 0.09756 -0.03057 0.06707 -0.65940 D4 1.22684 0.00124 0.15581 -0.06509 0.09061 1.31745 D5 -0.96274 0.00282 0.15373 -0.04313 0.11052 -0.85222 D6 -2.99171 -0.00057 0.13865 -0.05412 0.08441 -2.90730 D7 1.09313 0.00317 0.10700 0.09424 0.20112 1.29425 D8 -1.09204 0.00372 0.10572 0.08532 0.19111 -0.90094 D9 -3.12360 -0.00000 0.08574 0.08372 0.16954 -2.95406 D10 -2.92065 -0.00009 0.06526 0.10468 0.16980 -2.75086 D11 1.17736 0.00046 0.06398 0.09576 0.15978 1.33714 D12 -0.85420 -0.00326 0.04400 0.09415 0.13822 -0.71598 D13 -2.82886 0.00054 0.04309 0.07584 0.11882 -2.71003 D14 1.24633 0.00028 0.03699 0.07041 0.10745 1.35378 D15 -0.76399 -0.00158 0.02384 0.06912 0.09323 -0.67077 D16 1.18445 0.00208 0.08492 0.05238 0.13707 1.32152 D17 -1.02354 0.00182 0.07883 0.04695 0.12569 -0.89785 D18 -3.03387 -0.00004 0.06568 0.04566 0.11147 -2.92240 D19 1.87797 -0.00033 -0.00079 -0.00205 -0.00286 1.87511 D20 -1.30480 0.00021 -0.00671 0.04584 0.03911 -1.26569 D21 -2.20101 -0.00135 0.00448 -0.02482 -0.02031 -2.22131 D22 0.89941 -0.00081 -0.00145 0.02307 0.02167 0.92107 D23 -0.22484 0.00226 0.01647 -0.01519 0.00125 -0.22359 D24 2.87557 0.00279 0.01055 0.03270 0.04323 2.91880 D25 3.12705 -0.00006 0.00443 -0.03019 -0.02575 3.10130 D26 -0.05510 0.00015 -0.00145 0.01705 0.01559 -0.03951 D27 1.83399 -0.00083 -0.00254 -0.01056 -0.01295 1.82104 D28 -1.35065 -0.00057 -0.00270 -0.00015 -0.00269 -1.35334 D29 -2.24559 -0.00088 0.00194 -0.00256 -0.00060 -2.24619 D30 0.85295 -0.00061 0.00179 0.00785 0.00966 0.86261 D31 -0.26533 0.00253 0.01737 -0.00379 0.01342 -0.25191 D32 2.83321 0.00279 0.01722 0.00661 0.02367 2.85689 D33 -3.12991 -0.00029 -0.00127 -0.01336 -0.01462 3.13865 D34 -0.03075 -0.00034 -0.00147 -0.00297 -0.00444 -0.03519 D35 1.75369 -0.00267 -0.02812 -0.05480 -0.08283 1.67086 D36 -1.44167 -0.00242 -0.03340 -0.03336 -0.06671 -1.50838 D37 -2.31244 -0.00235 -0.02015 -0.05238 -0.07255 -2.38499 D38 0.77539 -0.00210 -0.02544 -0.03094 -0.05643 0.71895 D39 -0.35056 0.00199 -0.00428 -0.04724 -0.05153 -0.40209 D40 2.73727 0.00224 -0.00956 -0.02581 -0.03541 2.70186 D41 -3.09775 -0.00048 -0.00252 -0.01582 -0.01836 -3.11611 D42 0.03610 -0.00122 -0.01042 -0.02393 -0.03438 0.00172 D43 -0.00893 -0.00068 -0.00797 0.00515 -0.00280 -0.01173 D44 3.12492 -0.00143 -0.01587 -0.00297 -0.01882 3.10611 Item Value Threshold Converged? Maximum Force 0.051811 0.000450 NO RMS Force 0.012196 0.000300 NO Maximum Displacement 0.479208 0.001800 NO RMS Displacement 0.169113 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.476809 0.000000 3 C 2.502822 1.499025 0.000000 4 O 3.372367 2.391546 1.220948 0.000000 5 O 3.072737 2.382175 1.308881 2.205686 0.000000 6 C 1.476617 2.466426 3.776901 4.483210 4.499617 7 C 2.527614 3.173008 4.310361 4.643057 5.303527 8 O 3.375494 4.233286 5.213929 5.444853 6.163822 9 O 3.146764 3.185575 4.266354 4.392422 5.432354 10 C 1.478942 2.446913 3.132547 4.219872 3.074376 11 C 2.537454 3.786353 4.275601 5.224338 4.105409 12 O 3.312863 4.402918 4.497674 5.323976 4.132727 13 N 3.296727 4.678931 5.424334 6.360045 5.372938 14 H 2.139137 1.104903 2.135196 3.132051 2.630008 15 H 2.105680 1.088199 2.072007 2.458568 3.234186 16 H 3.902438 3.214983 1.880008 2.299845 0.950597 17 H 2.144418 2.690307 4.164703 4.949499 4.850135 18 H 2.089349 3.379706 4.574147 5.324916 5.122531 19 H 3.979822 4.018797 4.943854 4.875936 6.162554 20 H 2.142843 2.866761 3.784792 4.942197 3.684123 21 H 2.089185 2.510720 2.688014 3.824819 2.228496 22 H 4.181860 5.586067 6.228949 7.108762 6.122793 23 H 3.327945 4.669730 5.648604 6.615881 5.716034 6 7 8 9 10 6 C 0.000000 7 C 1.500061 0.000000 8 O 2.391682 1.220566 0.000000 9 O 2.384622 1.309143 2.204638 0.000000 10 C 2.462438 3.798007 4.494798 4.554284 0.000000 11 C 3.189955 4.357730 4.682955 5.383073 1.507211 12 O 4.189570 5.183223 5.396381 6.178060 2.386512 13 N 3.367853 4.487486 4.620353 5.657622 2.458322 14 H 2.907638 3.838747 4.978861 3.780236 2.636996 15 H 2.560706 2.763294 3.875397 2.377771 3.373332 16 H 5.341969 6.032994 6.826442 6.119398 3.907297 17 H 1.106368 2.134992 3.138087 2.609355 2.880307 18 H 1.088980 2.057721 2.440374 3.218807 2.551173 19 H 3.217190 1.879755 2.297327 0.950906 5.406171 20 H 2.678329 4.161374 4.949750 4.851501 1.106979 21 H 3.373263 4.601145 5.342253 5.196141 1.089437 22 H 4.231717 5.202652 5.142360 6.432381 3.361525 23 H 3.038057 4.209467 4.410361 5.352639 2.650267 11 12 13 14 15 11 C 0.000000 12 O 1.228528 0.000000 13 N 1.346778 2.231096 0.000000 14 H 4.129883 4.858162 4.943743 0.000000 15 H 4.618978 5.266601 5.376300 1.761382 0.000000 16 H 4.765422 4.578507 6.080979 3.523623 3.941870 17 H 3.825795 4.931667 3.896673 2.721310 2.721231 18 H 2.764990 3.824832 2.558388 3.779326 3.613719 19 H 6.126091 6.852692 6.358901 4.672824 3.143377 20 H 2.156002 3.185328 2.659179 2.637869 3.740447 21 H 2.067494 2.449415 3.263585 2.634100 3.573331 22 H 2.019559 2.443646 0.992717 5.905259 6.270308 23 H 2.057015 3.135168 0.991970 4.808252 5.273288 16 17 18 19 20 16 H 0.000000 17 H 5.755409 0.000000 18 H 5.947443 1.767835 0.000000 19 H 6.776147 3.501705 3.921917 0.000000 20 H 4.576842 2.671888 2.730368 5.762112 0.000000 21 H 3.003311 3.749561 3.602869 6.037320 1.756091 22 H 6.754216 4.816707 3.338550 7.063201 3.614132 23 H 6.513081 3.347148 2.156070 6.077912 2.515822 21 22 23 21 H 0.000000 22 H 4.051769 0.000000 23 H 3.610558 1.709685 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019124 -0.001353 0.289009 2 6 0 -0.598502 1.282911 0.731675 3 6 0 -0.157723 2.472066 -0.067512 4 8 0 -0.892114 3.048927 -0.854033 5 8 0 1.075902 2.864945 0.124800 6 6 0 -0.841122 -1.170512 0.660200 7 6 0 -2.097360 -1.376660 -0.133244 8 8 0 -2.200219 -2.234568 -0.995331 9 8 0 -3.106013 -0.601945 0.177062 10 6 0 1.393734 -0.137525 0.704410 11 6 0 2.248943 -1.061417 -0.124279 12 8 0 2.951965 -0.630083 -1.034769 13 7 0 2.266905 -2.374073 0.176421 14 1 0 -0.389794 1.465539 1.801206 15 1 0 -1.680678 1.248362 0.622683 16 1 0 1.301649 3.598482 -0.436089 17 1 0 -1.091561 -1.162966 1.737824 18 1 0 -0.256174 -2.069258 0.470543 19 1 0 -3.866139 -0.783870 -0.364542 20 1 0 1.470213 -0.404779 1.775918 21 1 0 1.868860 0.837298 0.600257 22 1 0 2.848342 -2.975789 -0.357767 23 1 0 1.736829 -2.756414 0.922638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7089160 0.6830804 0.3888812 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 835.0838168469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.270950554 A.U. after 15 cycles Convg = 0.9783D-08 -V/T = 2.0084 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.035500952 RMS 0.008181374 Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.50D-01 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00254 0.00259 0.00308 0.01274 0.01359 Eigenvalues --- 0.01372 0.01893 0.02007 0.02085 0.02119 Eigenvalues --- 0.03234 0.03263 0.03982 0.03998 0.04508 Eigenvalues --- 0.04642 0.04918 0.06331 0.06460 0.06468 Eigenvalues --- 0.10387 0.10634 0.10681 0.13511 0.13666 Eigenvalues --- 0.13702 0.15371 0.16000 0.16011 0.16015 Eigenvalues --- 0.17769 0.19279 0.20549 0.22052 0.23134 Eigenvalues --- 0.24440 0.24991 0.24997 0.25036 0.25494 Eigenvalues --- 0.27151 0.31524 0.31715 0.32440 0.34345 Eigenvalues --- 0.34380 0.34668 0.34716 0.34804 0.34937 Eigenvalues --- 0.36787 0.37549 0.37734 0.60918 0.62156 Eigenvalues --- 0.66460 0.73813 0.76716 0.84629 0.92883 Eigenvalues --- 0.93699 0.94252 1.029061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.741 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.49475 -1.49475 Cosine: 0.983 > 0.970 Length: 1.017 GDIIS step was calculated using 2 of the last 4 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.17137916 RMS(Int)= 0.02848859 Iteration 2 RMS(Cart)= 0.08454848 RMS(Int)= 0.00200994 Iteration 3 RMS(Cart)= 0.00332058 RMS(Int)= 0.00020040 Iteration 4 RMS(Cart)= 0.00000466 RMS(Int)= 0.00020039 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020039 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79076 -0.00535 -0.01105 0.00187 -0.00918 2.78158 R2 2.79040 -0.00962 -0.00847 -0.01360 -0.02207 2.76833 R3 2.79479 -0.00582 -0.00941 0.00020 -0.00921 2.78558 R4 2.83275 0.01280 0.01830 0.01666 0.03495 2.86770 R5 2.08796 0.00229 0.00274 -0.00051 0.00223 2.09020 R6 2.05640 0.00053 -0.00116 0.00411 0.00296 2.05936 R7 2.30726 -0.00704 -0.00791 -0.00770 -0.01560 2.29165 R8 2.47343 0.03550 0.02667 0.02141 0.04808 2.52150 R9 1.79637 0.02376 0.01961 0.01330 0.03291 1.82928 R10 2.83471 0.01131 0.02056 0.01104 0.03160 2.86631 R11 2.09073 0.00167 0.00290 -0.00408 -0.00117 2.08956 R12 2.05787 -0.00012 -0.00081 0.00091 0.00009 2.05797 R13 2.30653 -0.00687 -0.00885 -0.00692 -0.01577 2.29077 R14 2.47392 0.03532 0.02711 0.02131 0.04842 2.52234 R15 1.79695 0.02339 0.01969 0.01286 0.03255 1.82950 R16 2.84822 0.01345 0.02188 0.01418 0.03606 2.88428 R17 2.09189 0.00242 0.00375 -0.00105 0.00270 2.09459 R18 2.05874 -0.00098 0.00135 -0.00252 -0.00117 2.05757 R19 2.32158 -0.00359 -0.00541 -0.00554 -0.01095 2.31063 R20 2.54504 0.02055 0.01725 0.01012 0.02737 2.57242 R21 1.87596 0.01649 0.01466 0.00852 0.02318 1.89914 R22 1.87455 0.01592 0.01328 0.00731 0.02058 1.89514 A1 1.97665 -0.00411 0.00058 -0.02070 -0.02025 1.95640 A2 1.95052 0.00385 -0.02007 0.03807 0.01800 1.96853 A3 1.96958 -0.00060 0.00229 0.00077 0.00302 1.97259 A4 1.99840 -0.00443 -0.02814 -0.00523 -0.03368 1.96472 A5 1.93883 0.00188 0.00441 0.01053 0.01498 1.95381 A6 1.90977 -0.00116 0.00701 -0.02103 -0.01451 1.89526 A7 1.90647 0.00187 0.00177 0.01817 0.01993 1.92640 A8 1.83817 0.00138 0.00630 -0.00918 -0.00352 1.83466 A9 1.86507 0.00072 0.01193 0.00615 0.01799 1.88306 A10 2.14287 0.00134 0.01210 0.00899 0.02059 2.16347 A11 2.02297 -0.01052 -0.02321 -0.01070 -0.03441 1.98856 A12 2.11734 0.00917 0.01172 0.00177 0.01299 2.13033 A13 1.94847 -0.01320 -0.05023 -0.02199 -0.07222 1.87625 A14 2.02867 -0.01096 -0.01635 -0.04563 -0.06230 1.96637 A15 1.94492 0.00327 0.01159 0.00247 0.01368 1.95860 A16 1.88669 0.00179 -0.00393 0.01723 0.01280 1.89949 A17 1.90347 0.00312 0.00820 0.00156 0.00958 1.91305 A18 1.81760 0.00337 -0.00978 0.02084 0.01079 1.82838 A19 1.87219 0.00007 0.01111 0.00905 0.01981 1.89201 A20 2.14214 0.00212 0.01059 0.01202 0.02235 2.16449 A21 2.02476 -0.01337 -0.01866 -0.02484 -0.04376 1.98101 A22 2.11581 0.01127 0.00835 0.01376 0.02185 2.13766 A23 1.94730 -0.01336 -0.04980 -0.02407 -0.07387 1.87343 A24 2.03093 -0.00802 -0.01261 -0.03370 -0.04662 1.98431 A25 1.93918 0.00240 0.00745 0.00214 0.00965 1.94883 A26 1.88325 0.00027 -0.01299 0.01239 -0.00111 1.88214 A27 1.92304 0.00280 0.00942 0.00595 0.01530 1.93835 A28 1.82190 0.00267 -0.00253 0.00612 0.00290 1.82480 A29 1.85296 0.00050 0.01255 0.01176 0.02416 1.87712 A30 2.11410 -0.00061 0.00255 0.00497 0.00732 2.12142 A31 2.07403 -0.00919 -0.01497 -0.01767 -0.03284 2.04119 A32 2.09445 0.00980 0.01293 0.01340 0.02613 2.12057 A33 2.06967 -0.00232 -0.00732 -0.00184 -0.00925 2.06042 A34 2.13708 0.00315 0.01002 0.00395 0.01387 2.15096 A35 2.07619 -0.00084 -0.00287 -0.00226 -0.00523 2.07096 D1 -2.71784 0.00120 0.06003 0.26437 0.32420 -2.39363 D2 1.39568 0.00059 0.07635 0.23539 0.31174 1.70742 D3 -0.65940 -0.00070 0.05495 0.23456 0.28971 -0.36969 D4 1.31745 0.00220 0.07424 0.24785 0.32190 1.63934 D5 -0.85222 0.00159 0.09056 0.21887 0.30944 -0.54278 D6 -2.90730 0.00030 0.06916 0.21804 0.28740 -2.61990 D7 1.29425 -0.00096 0.16479 -0.18229 -0.01749 1.27676 D8 -0.90094 0.00097 0.15658 -0.14838 0.00835 -0.89259 D9 -2.95406 -0.00210 0.13891 -0.17140 -0.03253 -2.98658 D10 -2.75086 0.00029 0.13912 -0.14656 -0.00750 -2.75835 D11 1.33714 0.00222 0.13092 -0.11265 0.01834 1.35548 D12 -0.71598 -0.00085 0.11325 -0.13567 -0.02253 -0.73851 D13 -2.71003 -0.00119 0.09736 -0.08023 0.01702 -2.69302 D14 1.35378 -0.00043 0.08804 -0.06158 0.02648 1.38026 D15 -0.67077 -0.00251 0.07639 -0.08418 -0.00754 -0.67830 D16 1.32152 0.00167 0.11231 -0.08524 0.02684 1.34836 D17 -0.89785 0.00243 0.10299 -0.06659 0.03631 -0.86154 D18 -2.92240 0.00035 0.09133 -0.08919 0.00229 -2.92011 D19 1.87511 -0.00053 -0.00235 0.00485 0.00264 1.87774 D20 -1.26569 -0.00185 0.03205 -0.07333 -0.04119 -1.30687 D21 -2.22131 0.00016 -0.01664 0.02957 0.01290 -2.20842 D22 0.92107 -0.00115 0.01775 -0.04861 -0.03092 0.89015 D23 -0.22359 0.00255 0.00103 0.04036 0.04134 -0.18224 D24 2.91880 0.00124 0.03542 -0.03781 -0.00248 2.91633 D25 3.10130 0.00033 -0.02110 0.02279 0.00161 3.10291 D26 -0.03951 -0.00096 0.01278 -0.05415 -0.04128 -0.08079 D27 1.82104 0.00029 -0.01061 0.02767 0.01708 1.83812 D28 -1.35334 0.00082 -0.00221 0.06013 0.05796 -1.29538 D29 -2.24619 -0.00129 -0.00049 -0.00423 -0.00467 -2.25086 D30 0.86261 -0.00075 0.00791 0.02823 0.03621 0.89882 D31 -0.25191 0.00181 0.01099 0.01705 0.02794 -0.22397 D32 2.85689 0.00234 0.01940 0.04951 0.06882 2.92571 D33 3.13865 -0.00066 -0.01198 -0.03232 -0.04428 3.09437 D34 -0.03519 -0.00031 -0.00364 -0.00041 -0.00407 -0.03927 D35 1.67086 -0.00141 -0.06787 -0.06703 -0.13466 1.53620 D36 -1.50838 -0.00113 -0.05466 -0.04538 -0.09999 -1.60837 D37 -2.38499 -0.00229 -0.05945 -0.08713 -0.14659 -2.53159 D38 0.71895 -0.00201 -0.04624 -0.06549 -0.11193 0.60703 D39 -0.40209 0.00090 -0.04222 -0.06781 -0.10998 -0.51207 D40 2.70186 0.00117 -0.02901 -0.04617 -0.07531 2.62655 D41 -3.11611 -0.00057 -0.01504 -0.02448 -0.03966 3.12742 D42 0.00172 -0.00100 -0.02817 -0.03234 -0.06064 -0.05892 D43 -0.01173 -0.00052 -0.00229 -0.00327 -0.00543 -0.01715 D44 3.10611 -0.00095 -0.01542 -0.01113 -0.02641 3.07970 Item Value Threshold Converged? Maximum Force 0.035501 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 1.107010 0.001800 NO RMS Displacement 0.247905 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.471950 0.000000 3 C 2.486800 1.517522 0.000000 4 O 3.361881 2.414409 1.212690 0.000000 5 O 3.058504 2.392975 1.334321 2.229080 0.000000 6 C 1.464937 2.436131 3.658259 4.282398 4.457586 7 C 2.481757 3.080338 3.953162 4.149324 5.006509 8 O 3.342007 4.144278 4.821513 4.907148 5.801891 9 O 3.042453 2.984639 3.732024 3.662962 4.979928 10 C 1.474067 2.453632 3.311165 4.403864 3.310465 11 C 2.512082 3.778279 4.378158 5.359937 4.230514 12 O 3.227870 4.345323 4.544571 5.447759 4.157235 13 N 3.301650 4.686167 5.517707 6.453362 5.521006 14 H 2.146380 1.106084 2.166812 3.159907 2.635134 15 H 2.092124 1.089764 2.086405 2.486613 3.253541 16 H 3.880090 3.218350 1.869309 2.272881 0.968014 17 H 2.143319 2.663395 4.104083 4.758927 4.928029 18 H 2.088547 3.364196 4.494973 5.166232 5.120831 19 H 3.863855 3.816081 4.322446 4.011090 5.595852 20 H 2.146521 2.896889 4.028103 5.140481 4.076542 21 H 2.083680 2.525688 2.984458 4.162581 2.586932 22 H 4.174078 5.587056 6.302147 7.187110 6.242966 23 H 3.393798 4.718202 5.777597 6.720447 5.918807 6 7 8 9 10 6 C 0.000000 7 C 1.516785 0.000000 8 O 2.413985 1.212221 0.000000 9 O 2.386844 1.334765 2.233564 0.000000 10 C 2.451099 3.770553 4.488294 4.466632 0.000000 11 C 3.164945 4.304220 4.646941 5.292123 1.526295 12 O 4.094393 5.011132 5.222263 5.960612 2.403659 13 N 3.380050 4.516823 4.688204 5.668937 2.462920 14 H 3.034783 3.943564 5.062498 3.815843 2.558299 15 H 2.431731 2.649845 3.796694 2.149604 3.325861 16 H 5.247112 5.618447 6.320681 5.523059 4.189127 17 H 1.105747 2.156169 3.161545 2.617844 2.888657 18 H 1.089030 2.080438 2.483497 3.246255 2.561462 19 H 3.212727 1.867923 2.276704 0.968132 5.307488 20 H 2.664997 4.153747 4.958506 4.799145 1.108409 21 H 3.359393 4.554527 5.312473 5.068465 1.088817 22 H 4.218371 5.190076 5.158242 6.413998 3.380790 23 H 3.147833 4.380056 4.639987 5.502027 2.655287 11 12 13 14 15 11 C 0.000000 12 O 1.222734 0.000000 13 N 1.361264 2.255543 0.000000 14 H 4.057368 4.709218 4.932866 0.000000 15 H 4.588172 5.226602 5.325175 1.775279 0.000000 16 H 4.945996 4.681982 6.266755 3.537585 3.944395 17 H 3.839713 4.892355 3.928705 2.926152 2.480213 18 H 2.757377 3.750246 2.587514 3.891387 3.503291 19 H 6.006575 6.581334 6.357692 4.703283 2.976628 20 H 2.184937 3.240131 2.634389 2.651673 3.631482 21 H 2.085732 2.496749 3.263447 2.448502 3.573940 22 H 2.037108 2.477729 1.004983 5.890529 6.222280 23 H 2.086964 3.168255 1.002862 4.863312 5.234539 16 17 18 19 20 16 H 0.000000 17 H 5.783691 0.000000 18 H 5.900831 1.780176 0.000000 19 H 6.019896 3.520906 3.937382 0.000000 20 H 5.013066 2.685734 2.728491 5.710623 0.000000 21 H 3.450613 3.754016 3.610481 5.892981 1.772560 22 H 6.912143 4.833231 3.331454 7.021870 3.617460 23 H 6.742527 3.449491 2.308429 6.236330 2.448011 21 22 23 21 H 0.000000 22 H 4.075808 0.000000 23 H 3.592532 1.726964 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.101186 -0.028388 0.400316 2 6 0 1.093534 -0.711127 0.922951 3 6 0 1.668809 -1.713227 -0.060782 4 8 0 2.700537 -1.543660 -0.675111 5 8 0 0.962208 -2.840687 -0.160589 6 6 0 -0.086178 1.407540 0.690013 7 6 0 0.912608 2.165575 -0.163478 8 8 0 0.606092 2.873840 -1.098297 9 8 0 2.181161 1.973907 0.204809 10 6 0 -1.357146 -0.685113 0.805472 11 6 0 -2.517445 -0.434607 -0.153971 12 8 0 -2.715094 -1.156202 -1.121088 13 7 0 -3.324784 0.627099 0.118102 14 1 0 0.899076 -1.196447 1.897668 15 1 0 1.880619 0.028438 1.068301 16 1 0 1.388058 -3.392636 -0.832196 17 1 0 0.105044 1.616490 1.758868 18 1 0 -1.054408 1.829779 0.425000 19 1 0 2.739421 2.459111 -0.419853 20 1 0 -1.637483 -0.425370 1.845912 21 1 0 -1.198067 -1.761569 0.767275 22 1 0 -4.086601 0.814735 -0.509926 23 1 0 -3.218209 1.204659 0.930998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7939120 0.6502114 0.4085577 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.0925642408 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.280038902 A.U. after 16 cycles Convg = 0.3608D-08 -V/T = 2.0087 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015025097 RMS 0.003533884 Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.38D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00246 0.00276 0.00371 0.01226 0.01360 Eigenvalues --- 0.01382 0.01892 0.02021 0.02119 0.02199 Eigenvalues --- 0.03229 0.03268 0.03964 0.03999 0.04807 Eigenvalues --- 0.04984 0.05417 0.06494 0.06583 0.06600 Eigenvalues --- 0.10093 0.10121 0.10232 0.13324 0.13342 Eigenvalues --- 0.13488 0.15864 0.16003 0.16008 0.16158 Eigenvalues --- 0.18102 0.19366 0.20380 0.22210 0.23920 Eigenvalues --- 0.24180 0.24994 0.25008 0.25085 0.26857 Eigenvalues --- 0.27644 0.31548 0.32153 0.33180 0.34347 Eigenvalues --- 0.34433 0.34679 0.34721 0.34835 0.35156 Eigenvalues --- 0.36701 0.37545 0.38178 0.60676 0.61626 Eigenvalues --- 0.65407 0.73805 0.76719 0.84450 0.92885 Eigenvalues --- 0.93722 0.94320 1.026561000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.706 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.12253 -0.12253 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 5 vectors. Maximum step size ( 0.849) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.18599266 RMS(Int)= 0.02623544 Iteration 2 RMS(Cart)= 0.07137432 RMS(Int)= 0.00148298 Iteration 3 RMS(Cart)= 0.00265362 RMS(Int)= 0.00015733 Iteration 4 RMS(Cart)= 0.00000248 RMS(Int)= 0.00015733 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015733 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78158 0.00080 -0.00084 0.00273 0.00188 2.78347 R2 2.76833 0.00299 -0.00203 -0.00218 -0.00421 2.76412 R3 2.78558 -0.00494 -0.00085 -0.01389 -0.01474 2.77085 R4 2.86770 0.00168 0.00321 0.01663 0.01984 2.88754 R5 2.09020 -0.00179 0.00021 -0.00442 -0.00422 2.08598 R6 2.05936 -0.00213 0.00027 -0.00261 -0.00234 2.05702 R7 2.29165 0.00020 -0.00143 -0.00680 -0.00824 2.28342 R8 2.52150 0.01459 0.00442 0.03195 0.03637 2.55787 R9 1.82928 0.00731 0.00302 0.01941 0.02243 1.85171 R10 2.86631 0.00636 0.00290 0.02333 0.02623 2.89254 R11 2.08956 0.00106 -0.00011 0.00020 0.00009 2.08965 R12 2.05797 0.00063 0.00001 0.00203 0.00203 2.06000 R13 2.29077 -0.00189 -0.00145 -0.00825 -0.00970 2.28107 R14 2.52234 0.01503 0.00445 0.03232 0.03677 2.55911 R15 1.82950 0.00777 0.00299 0.01961 0.02260 1.85211 R16 2.88428 0.00488 0.00331 0.02217 0.02549 2.90977 R17 2.09459 0.00035 0.00025 0.00049 0.00074 2.09533 R18 2.05757 0.00136 -0.00011 0.00135 0.00124 2.05881 R19 2.31063 -0.00208 -0.00101 -0.00675 -0.00776 2.30287 R20 2.57242 0.00702 0.00252 0.01701 0.01952 2.59194 R21 1.89914 0.00514 0.00213 0.01402 0.01615 1.91529 R22 1.89514 0.00510 0.00189 0.01283 0.01472 1.90985 A1 1.95640 0.00845 -0.00186 0.03384 0.03182 1.98822 A2 1.96853 -0.00622 0.00165 0.00446 0.00569 1.97421 A3 1.97259 -0.00174 0.00028 0.00016 -0.00008 1.97252 A4 1.96472 -0.00642 -0.00310 -0.03205 -0.03538 1.92933 A5 1.95381 0.00126 0.00138 -0.00155 -0.00074 1.95306 A6 1.89526 0.00364 -0.00133 0.02041 0.01915 1.91441 A7 1.92640 0.00015 0.00183 -0.01007 -0.00866 1.91775 A8 1.83466 0.00233 -0.00032 0.01447 0.01433 1.84899 A9 1.88306 -0.00058 0.00165 0.01250 0.01407 1.89713 A10 2.16347 0.00185 0.00189 0.01675 0.01836 2.18183 A11 1.98856 -0.00785 -0.00316 -0.03300 -0.03644 1.95212 A12 2.13033 0.00609 0.00119 0.01799 0.01891 2.14924 A13 1.87625 -0.00225 -0.00664 -0.03097 -0.03760 1.83864 A14 1.96637 0.00370 -0.00572 -0.01546 -0.02131 1.94506 A15 1.95860 -0.00008 0.00126 0.01460 0.01592 1.97451 A16 1.89949 -0.00238 0.00118 -0.01230 -0.01138 1.88811 A17 1.91305 -0.00039 0.00088 0.01372 0.01465 1.92770 A18 1.82838 -0.00167 0.00099 -0.00600 -0.00531 1.82307 A19 1.89201 0.00060 0.00182 0.00429 0.00612 1.89813 A20 2.16449 -0.00060 0.00205 0.00995 0.01173 2.17622 A21 1.98101 -0.00024 -0.00402 -0.01773 -0.02202 1.95899 A22 2.13766 0.00085 0.00201 0.00810 0.00984 2.14750 A23 1.87343 -0.00100 -0.00679 -0.02572 -0.03251 1.84092 A24 1.98431 -0.00347 -0.00428 -0.03821 -0.04265 1.94165 A25 1.94883 0.00124 0.00089 0.00621 0.00699 1.95583 A26 1.88214 -0.00104 -0.00010 -0.00278 -0.00290 1.87923 A27 1.93835 0.00098 0.00141 0.00779 0.00897 1.94731 A28 1.82480 0.00231 0.00027 0.01446 0.01442 1.83922 A29 1.87712 0.00015 0.00222 0.01577 0.01779 1.89491 A30 2.12142 0.00068 0.00067 0.00796 0.00861 2.13003 A31 2.04119 -0.00460 -0.00302 -0.02734 -0.03038 2.01081 A32 2.12057 0.00391 0.00240 0.01939 0.02177 2.14234 A33 2.06042 -0.00022 -0.00085 -0.00214 -0.00308 2.05735 A34 2.15096 0.00027 0.00127 0.00316 0.00435 2.15531 A35 2.07096 -0.00008 -0.00048 -0.00184 -0.00240 2.06856 D1 -2.39363 -0.00275 0.02979 -0.07672 -0.04666 -2.44029 D2 1.70742 0.00108 0.02865 -0.03692 -0.00818 1.69924 D3 -0.36969 -0.00132 0.02662 -0.06466 -0.03800 -0.40769 D4 1.63934 -0.00232 0.02958 -0.11015 -0.08057 1.55878 D5 -0.54278 0.00152 0.02843 -0.07035 -0.04209 -0.58487 D6 -2.61990 -0.00088 0.02641 -0.09809 -0.07191 -2.69181 D7 1.27676 0.00382 -0.00161 0.28609 0.28430 1.56105 D8 -0.89259 0.00153 0.00077 0.26837 0.26907 -0.62352 D9 -2.98658 0.00242 -0.00299 0.26203 0.25908 -2.72751 D10 -2.75835 0.00106 -0.00069 0.32190 0.32118 -2.43718 D11 1.35548 -0.00124 0.00169 0.30418 0.30595 1.66143 D12 -0.73851 -0.00035 -0.00207 0.29785 0.29595 -0.44255 D13 -2.69302 0.00194 0.00156 -0.10897 -0.10756 -2.80058 D14 1.38026 0.00241 0.00243 -0.09346 -0.09118 1.28909 D15 -0.67830 0.00216 -0.00069 -0.11454 -0.11523 -0.79353 D16 1.34836 -0.00287 0.00247 -0.16019 -0.15769 1.19068 D17 -0.86154 -0.00240 0.00334 -0.14469 -0.14130 -1.00285 D18 -2.92011 -0.00265 0.00021 -0.16577 -0.16535 -3.08546 D19 1.87774 0.00086 0.00024 -0.00603 -0.00598 1.87177 D20 -1.30687 0.00322 -0.00378 0.03957 0.03559 -1.27128 D21 -2.20842 -0.00223 0.00119 -0.04027 -0.03891 -2.24733 D22 0.89015 0.00013 -0.00284 0.00532 0.00266 0.89281 D23 -0.18224 -0.00157 0.00380 -0.02260 -0.01879 -0.20103 D24 2.91633 0.00079 -0.00023 0.02299 0.02278 2.93911 D25 3.10291 -0.00126 0.00015 -0.03671 -0.03656 3.06635 D26 -0.08079 0.00095 -0.00379 0.00791 0.00412 -0.07667 D27 1.83812 -0.00100 0.00157 0.00199 0.00364 1.84176 D28 -1.29538 -0.00258 0.00533 -0.04230 -0.03691 -1.33229 D29 -2.25086 0.00132 -0.00043 0.02029 0.01986 -2.23101 D30 0.89882 -0.00026 0.00333 -0.02400 -0.02069 0.87813 D31 -0.22397 0.00095 0.00257 0.02854 0.03105 -0.19292 D32 2.92571 -0.00062 0.00632 -0.01575 -0.00949 2.91622 D33 3.09437 0.00016 -0.00407 -0.00282 -0.00691 3.08746 D34 -0.03927 -0.00139 -0.00037 -0.04635 -0.04670 -0.08597 D35 1.53620 -0.00096 -0.01237 -0.08951 -0.10192 1.43428 D36 -1.60837 -0.00123 -0.00919 -0.08595 -0.09521 -1.70357 D37 -2.53159 -0.00127 -0.01347 -0.10555 -0.11907 -2.65066 D38 0.60703 -0.00154 -0.01028 -0.10198 -0.11236 0.49467 D39 -0.51207 0.00065 -0.01011 -0.07540 -0.08536 -0.59743 D40 2.62655 0.00037 -0.00692 -0.07183 -0.07865 2.54790 D41 3.12742 0.00024 -0.00364 -0.00871 -0.01238 3.11504 D42 -0.05892 -0.00036 -0.00557 -0.03060 -0.03620 -0.09512 D43 -0.01715 -0.00004 -0.00050 -0.00516 -0.00564 -0.02279 D44 3.07970 -0.00064 -0.00243 -0.02706 -0.02946 3.05024 Item Value Threshold Converged? Maximum Force 0.015025 0.000450 NO RMS Force 0.003534 0.000300 NO Maximum Displacement 0.996459 0.001800 NO RMS Displacement 0.241056 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.472947 0.000000 3 C 2.466574 1.528022 0.000000 4 O 3.344932 2.431762 1.208332 0.000000 5 O 2.992268 2.388808 1.353566 2.254018 0.000000 6 C 1.462708 2.460885 3.678273 4.328239 4.415663 7 C 2.473761 3.266017 4.107374 4.362966 5.054644 8 O 3.337318 4.340657 5.032762 5.233661 5.865063 9 O 3.043763 3.226658 3.902105 3.847472 5.092213 10 C 1.466269 2.452588 3.240445 4.328145 3.149144 11 C 2.481401 3.785804 4.360465 5.309732 4.172620 12 O 3.152193 4.355697 4.536742 5.359285 4.185689 13 N 3.302686 4.675205 5.513810 6.454393 5.446307 14 H 2.145012 1.103852 2.168044 3.175832 2.610378 15 H 2.105891 1.088528 2.105540 2.529095 3.268371 16 H 3.806538 3.215019 1.869320 2.275734 0.979885 17 H 2.152463 2.616327 4.049041 4.689727 4.872234 18 H 2.079153 3.346470 4.512070 5.246653 5.036147 19 H 3.858404 4.091788 4.549124 4.296053 5.737881 20 H 2.144912 2.858928 3.919174 5.051695 3.843691 21 H 2.075279 2.565536 2.889765 4.038106 2.378496 22 H 4.168972 5.586209 6.326483 7.205887 6.222513 23 H 3.439051 4.702238 5.763502 6.745238 5.787709 6 7 8 9 10 6 C 0.000000 7 C 1.530667 0.000000 8 O 2.429620 1.207089 0.000000 9 O 2.397097 1.354223 2.252471 0.000000 10 C 2.442670 3.676741 4.307190 4.460388 0.000000 11 C 3.029631 3.941354 4.137745 5.020434 1.539783 12 O 3.870617 4.460564 4.485206 5.484484 2.418058 13 N 3.284269 4.219293 4.240255 5.455446 2.459955 14 H 3.053955 4.140502 5.228714 4.148686 2.572455 15 H 2.497982 2.979406 4.154145 2.554782 3.345430 16 H 5.202384 5.650070 6.384116 5.596367 4.014632 17 H 1.105797 2.179093 3.178166 2.624679 3.034262 18 H 1.090107 2.089079 2.498324 3.259712 2.452329 19 H 3.223448 1.871596 2.276489 0.980093 5.250009 20 H 2.721280 4.179715 4.876741 4.943364 1.108802 21 H 3.360414 4.465983 5.121096 5.081092 1.089474 22 H 4.072638 4.774038 4.547284 6.076308 3.390516 23 H 3.184617 4.308459 4.461983 5.499379 2.645054 11 12 13 14 15 11 C 0.000000 12 O 1.218628 0.000000 13 N 1.371596 2.274781 0.000000 14 H 4.088084 4.790815 4.888253 0.000000 15 H 4.580078 5.182911 5.319287 1.781509 0.000000 16 H 4.860103 4.660726 6.187992 3.525772 3.961970 17 H 3.874879 4.835661 3.979186 2.936865 2.389623 18 H 2.551027 3.499483 2.407037 3.798826 3.549162 19 H 5.634887 5.959296 6.053815 5.066168 3.435726 20 H 2.203606 3.276858 2.600061 2.594622 3.648523 21 H 2.108959 2.550117 3.259873 2.563010 3.620956 22 H 2.051469 2.508114 1.013528 5.866287 6.207631 23 H 2.105346 3.190868 1.010651 4.764893 5.260101 16 17 18 19 20 16 H 0.000000 17 H 5.716798 0.000000 18 H 5.833689 1.785007 0.000000 19 H 6.125312 3.538090 3.948017 0.000000 20 H 4.780120 2.949686 2.619877 5.813658 0.000000 21 H 3.208530 3.916259 3.509553 5.845099 1.784890 22 H 6.887790 4.823978 3.126595 6.562033 3.601011 23 H 6.619612 3.617259 2.261428 6.178811 2.374260 21 22 23 21 H 0.000000 22 H 4.094656 0.000000 23 H 3.560505 1.739771 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.055141 -0.105932 0.479983 2 6 0 1.428777 -0.223984 0.998402 3 6 0 2.353036 -0.819463 -0.062731 4 8 0 3.192675 -0.203285 -0.675428 5 8 0 2.125394 -2.141297 -0.244596 6 6 0 -0.623089 1.128859 0.873440 7 6 0 -0.374612 2.250518 -0.138035 8 8 0 -1.188054 2.648458 -0.936170 9 8 0 0.862910 2.786600 -0.015254 10 6 0 -0.754515 -1.305237 0.716776 11 6 0 -1.971784 -1.351667 -0.225049 12 8 0 -1.888137 -1.760481 -1.370006 13 7 0 -3.147164 -0.897299 0.316528 14 1 0 1.470968 -0.833550 1.917717 15 1 0 1.824315 0.766130 1.217756 16 1 0 2.711483 -2.406071 -0.983898 17 1 0 -0.359063 1.463316 1.893840 18 1 0 -1.698378 0.955408 0.828703 19 1 0 0.932977 3.450000 -0.733288 20 1 0 -1.057216 -1.400264 1.779218 21 1 0 -0.149329 -2.170891 0.449666 22 1 0 -3.969485 -0.887845 -0.275873 23 1 0 -3.247296 -0.627732 1.285404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8028425 0.6634370 0.4248957 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 842.6383048260 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.281861701 A.U. after 15 cycles Convg = 0.6793D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008371974 RMS 0.002115004 Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.86D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00276 0.00301 0.00434 0.01058 0.01360 Eigenvalues --- 0.01387 0.01693 0.02052 0.02135 0.02241 Eigenvalues --- 0.03224 0.03273 0.03965 0.04000 0.05111 Eigenvalues --- 0.05173 0.06048 0.06561 0.06698 0.06740 Eigenvalues --- 0.09798 0.09865 0.09954 0.13130 0.13215 Eigenvalues --- 0.13234 0.15974 0.16004 0.16008 0.17146 Eigenvalues --- 0.18667 0.20105 0.20798 0.23303 0.23940 Eigenvalues --- 0.24112 0.24997 0.25009 0.25240 0.27207 Eigenvalues --- 0.28760 0.31948 0.32553 0.33268 0.34334 Eigenvalues --- 0.34478 0.34616 0.34780 0.34872 0.35503 Eigenvalues --- 0.37099 0.37676 0.38644 0.60879 0.62245 Eigenvalues --- 0.65168 0.73822 0.76722 0.84219 0.92904 Eigenvalues --- 0.93755 0.94350 1.026781000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.70176 0.35274 -0.05450 Cosine: 0.985 > 0.840 Length: 1.004 GDIIS step was calculated using 3 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.23420929 RMS(Int)= 0.01193806 Iteration 2 RMS(Cart)= 0.02373750 RMS(Int)= 0.00014977 Iteration 3 RMS(Cart)= 0.00024715 RMS(Int)= 0.00011513 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011513 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78347 -0.00296 -0.00106 -0.00498 -0.00605 2.77742 R2 2.76412 0.00338 0.00005 0.00716 0.00722 2.77133 R3 2.77085 0.00333 0.00389 -0.00495 -0.00106 2.76979 R4 2.88754 -0.00133 -0.00401 0.00790 0.00389 2.89144 R5 2.08598 -0.00038 0.00138 -0.00397 -0.00259 2.08339 R6 2.05702 0.00090 0.00086 -0.00119 -0.00033 2.05669 R7 2.28342 0.00019 0.00161 -0.00345 -0.00185 2.28157 R8 2.55787 0.00246 -0.00823 0.02314 0.01491 2.57278 R9 1.85171 -0.00258 -0.00490 0.01063 0.00574 1.85745 R10 2.89254 -0.00318 -0.00610 0.01075 0.00465 2.89719 R11 2.08965 -0.00162 -0.00009 -0.00187 -0.00196 2.08770 R12 2.06000 -0.00130 -0.00060 -0.00112 -0.00172 2.05828 R13 2.28107 0.00243 0.00203 -0.00304 -0.00101 2.28006 R14 2.55911 0.00094 -0.00833 0.02224 0.01392 2.57303 R15 1.85211 -0.00302 -0.00497 0.01045 0.00549 1.85760 R16 2.90977 0.00050 -0.00564 0.01622 0.01058 2.92035 R17 2.09533 -0.00024 -0.00007 0.00046 0.00039 2.09572 R18 2.05881 0.00068 -0.00043 0.00255 0.00212 2.06093 R19 2.30287 -0.00108 0.00172 -0.00482 -0.00310 2.29977 R20 2.59194 -0.00098 -0.00433 0.01096 0.00663 2.59857 R21 1.91529 -0.00215 -0.00355 0.00752 0.00396 1.91925 R22 1.90985 -0.00234 -0.00327 0.00667 0.00340 1.91326 A1 1.98822 -0.00511 -0.01059 0.01623 0.00536 1.99358 A2 1.97421 -0.00281 -0.00072 -0.00686 -0.00798 1.96624 A3 1.97252 0.00837 0.00019 0.03565 0.03592 2.00844 A4 1.92933 0.00074 0.00872 -0.02107 -0.01237 1.91697 A5 1.95306 0.00019 0.00104 -0.00209 -0.00102 1.95204 A6 1.91441 -0.00143 -0.00650 0.01065 0.00412 1.91853 A7 1.91775 -0.00069 0.00367 -0.01440 -0.01070 1.90705 A8 1.84899 0.00082 -0.00447 0.01780 0.01327 1.86226 A9 1.89713 0.00038 -0.00322 0.01080 0.00762 1.90475 A10 2.18183 0.00112 -0.00435 0.01392 0.00932 2.19114 A11 1.95212 0.00058 0.00899 -0.02413 -0.01539 1.93673 A12 2.14924 -0.00171 -0.00493 0.01029 0.00510 2.15434 A13 1.83864 0.00372 0.00728 -0.00560 0.00168 1.84032 A14 1.94506 -0.00270 0.00296 -0.01435 -0.01152 1.93354 A15 1.97451 0.00003 -0.00400 -0.00085 -0.00515 1.96936 A16 1.88811 0.00301 0.00409 0.01470 0.01884 1.90695 A17 1.92770 -0.00100 -0.00385 -0.01123 -0.01527 1.91243 A18 1.82307 0.00164 0.00217 0.01092 0.01320 1.83626 A19 1.89813 -0.00069 -0.00075 0.00289 0.00215 1.90028 A20 2.17622 0.00168 -0.00228 0.01018 0.00771 2.18394 A21 1.95899 -0.00243 0.00418 -0.01742 -0.01343 1.94556 A22 2.14750 0.00080 -0.00174 0.00808 0.00614 2.15364 A23 1.84092 0.00349 0.00567 -0.00184 0.00383 1.84475 A24 1.94165 0.00696 0.01018 0.00016 0.01024 1.95190 A25 1.95583 -0.00084 -0.00156 0.01149 0.00981 1.96564 A26 1.87923 -0.00289 0.00081 -0.02229 -0.02148 1.85775 A27 1.94731 -0.00200 -0.00184 0.00726 0.00529 1.95260 A28 1.83922 -0.00181 -0.00414 0.00062 -0.00347 1.83575 A29 1.89491 0.00029 -0.00399 0.00081 -0.00311 1.89180 A30 2.13003 -0.00048 -0.00217 0.00402 0.00170 2.13173 A31 2.01081 0.00270 0.00727 -0.01180 -0.00468 2.00612 A32 2.14234 -0.00221 -0.00507 0.00789 0.00267 2.14501 A33 2.05735 0.00085 0.00041 0.00173 0.00203 2.05937 A34 2.15531 -0.00089 -0.00054 -0.00239 -0.00305 2.15226 A35 2.06856 -0.00002 0.00043 -0.00141 -0.00109 2.06747 D1 -2.44029 0.00159 0.03159 -0.20094 -0.16958 -2.60987 D2 1.69924 0.00181 0.01943 -0.16574 -0.14649 1.55276 D3 -0.40769 0.00218 0.02712 -0.18525 -0.15827 -0.56596 D4 1.55878 -0.00300 0.04157 -0.26138 -0.21967 1.33910 D5 -0.58487 -0.00277 0.02942 -0.22618 -0.19658 -0.78145 D6 -2.69181 -0.00241 0.03711 -0.24568 -0.20836 -2.90017 D7 1.56105 -0.00252 -0.08574 -0.05768 -0.14353 1.41753 D8 -0.62352 0.00096 -0.07979 -0.03052 -0.11049 -0.73401 D9 -2.72751 -0.00027 -0.07904 -0.04376 -0.12300 -2.85051 D10 -2.43718 -0.00343 -0.09620 -0.01820 -0.11418 -2.55136 D11 1.66143 0.00005 -0.09025 0.00896 -0.08114 1.58030 D12 -0.44255 -0.00117 -0.08949 -0.00428 -0.09365 -0.53621 D13 -2.80058 0.00056 0.03301 0.17118 0.20432 -2.59626 D14 1.28909 -0.00156 0.02864 0.15260 0.18125 1.47034 D15 -0.79353 0.00044 0.03395 0.15913 0.19314 -0.60040 D16 1.19068 0.00267 0.04849 0.12073 0.16922 1.35990 D17 -1.00285 0.00055 0.04412 0.10215 0.14615 -0.85669 D18 -3.08546 0.00254 0.04944 0.10868 0.15804 -2.92743 D19 1.87177 -0.00056 0.00193 -0.01465 -0.01274 1.85903 D20 -1.27128 -0.00010 -0.01286 0.04782 0.03498 -1.23630 D21 -2.24733 -0.00029 0.01231 -0.04184 -0.02955 -2.27688 D22 0.89281 0.00017 -0.00248 0.02063 0.01817 0.91098 D23 -0.20103 0.00026 0.00786 -0.02656 -0.01873 -0.21976 D24 2.93911 0.00073 -0.00693 0.03591 0.02899 2.96810 D25 3.06635 -0.00024 0.01099 -0.03872 -0.02767 3.03868 D26 -0.07667 0.00022 -0.00348 0.02239 0.01886 -0.05781 D27 1.84176 0.00128 -0.00015 0.00628 0.00601 1.84777 D28 -1.33229 0.00337 0.01417 0.03497 0.04904 -1.28325 D29 -2.23101 -0.00150 -0.00618 -0.01431 -0.02038 -2.25138 D30 0.87813 0.00060 0.00814 0.01439 0.02265 0.90079 D31 -0.19292 -0.00189 -0.00774 -0.01030 -0.01805 -0.21097 D32 2.91622 0.00020 0.00658 0.01839 0.02498 2.94119 D33 3.08746 -0.00116 -0.00035 -0.03246 -0.03278 3.05468 D34 -0.08597 0.00091 0.01371 -0.00426 0.00942 -0.07655 D35 1.43428 -0.00223 0.02306 -0.12796 -0.10491 1.32937 D36 -1.70357 -0.00300 0.02294 -0.15794 -0.13500 -1.83857 D37 -2.65066 0.00050 0.02752 -0.10710 -0.07954 -2.73019 D38 0.49467 -0.00028 0.02741 -0.13708 -0.10963 0.38504 D39 -0.59743 -0.00125 0.01946 -0.10201 -0.08258 -0.68000 D40 2.54790 -0.00203 0.01935 -0.13199 -0.11267 2.43523 D41 3.11504 0.00078 0.00153 0.02084 0.02236 3.13740 D42 -0.09512 -0.00018 0.00749 -0.01513 -0.00764 -0.10276 D43 -0.02279 -0.00001 0.00139 -0.00936 -0.00798 -0.03077 D44 3.05024 -0.00096 0.00735 -0.04534 -0.03799 3.01225 Item Value Threshold Converged? Maximum Force 0.008372 0.000450 NO RMS Force 0.002115 0.000300 NO Maximum Displacement 0.802173 0.001800 NO RMS Displacement 0.241493 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469747 0.000000 3 C 2.455066 1.530082 0.000000 4 O 3.332420 2.438573 1.207354 0.000000 5 O 2.950170 2.384429 1.361458 2.263327 0.000000 6 C 1.466526 2.465682 3.726915 4.426809 4.393638 7 C 2.469168 3.177290 4.161283 4.466091 5.109774 8 O 3.338259 4.246393 5.052053 5.255444 5.925917 9 O 3.002045 3.058899 3.956859 4.020929 5.144707 10 C 1.465709 2.442975 3.086662 4.159243 2.900444 11 C 2.494285 3.744200 4.106138 4.993798 3.810540 12 O 3.120733 4.212908 4.156050 4.851123 3.767721 13 N 3.381515 4.741191 5.354827 6.266444 5.104839 14 H 2.140425 1.102483 2.160976 3.180053 2.597409 15 H 2.105912 1.088352 2.117241 2.555045 3.277582 16 H 3.763379 3.216190 1.879454 2.289900 0.982920 17 H 2.151451 2.654839 4.130434 4.874950 4.825974 18 H 2.095431 3.375418 4.531046 5.285012 4.986535 19 H 3.816504 3.898610 4.575567 4.415174 5.805831 20 H 2.151447 2.941616 3.853821 4.993684 3.633314 21 H 2.059749 2.463883 2.619697 3.744508 2.019586 22 H 4.248128 5.637203 6.136969 6.968210 5.853317 23 H 3.553200 4.847780 5.689087 6.680970 5.483783 6 7 8 9 10 6 C 0.000000 7 C 1.533126 0.000000 8 O 2.436215 1.206555 0.000000 9 O 2.394293 1.361587 2.262328 0.000000 10 C 2.474054 3.728909 4.403351 4.441543 0.000000 11 C 3.179749 4.143520 4.411353 5.140127 1.545381 12 O 3.982151 4.638156 4.760665 5.561190 2.422860 13 N 3.552190 4.563549 4.660461 5.739245 2.464025 14 H 2.990841 3.982113 5.100209 3.860772 2.624387 15 H 2.547644 2.820837 3.960212 2.278622 3.368879 16 H 5.204715 5.757169 6.484118 5.739050 3.730005 17 H 1.104761 2.169300 3.177601 2.611297 3.026107 18 H 1.089196 2.100724 2.523138 3.269599 2.541747 19 H 3.226723 1.882657 2.293645 0.982997 5.246756 20 H 2.711183 4.183486 4.915856 4.896647 1.109006 21 H 3.363666 4.498506 5.223370 5.006167 1.090596 22 H 4.364843 5.180206 5.061564 6.423620 3.398314 23 H 3.488223 4.674141 4.878929 5.827015 2.644250 11 12 13 14 15 11 C 0.000000 12 O 1.216987 0.000000 13 N 1.375103 2.278147 0.000000 14 H 4.127569 4.754080 5.007980 0.000000 15 H 4.569825 5.022641 5.474725 1.785099 0.000000 16 H 4.398755 4.097006 5.744192 3.520200 3.981752 17 H 3.998958 4.918239 4.247617 2.840934 2.572045 18 H 2.794791 3.711761 2.776848 3.809965 3.610530 19 H 5.779075 6.064913 6.371890 4.768030 3.097029 20 H 2.212520 3.294908 2.584418 2.744427 3.801112 21 H 2.111943 2.573982 3.235960 2.527660 3.530602 22 H 2.057532 2.516126 1.015626 5.975736 6.343570 23 H 2.108393 3.192827 1.012452 4.942573 5.541405 16 17 18 19 20 16 H 0.000000 17 H 5.712345 0.000000 18 H 5.783376 1.784800 0.000000 19 H 6.290433 3.532665 3.969850 0.000000 20 H 4.535083 2.908433 2.647819 5.781247 0.000000 21 H 2.824514 3.847208 3.594174 5.792128 1.783962 22 H 6.392216 5.126082 3.513379 6.958494 3.590858 23 H 6.231939 3.945690 2.648792 6.536999 2.336029 21 22 23 21 H 0.000000 22 H 4.076708 0.000000 23 H 3.513883 1.742558 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.031692 -0.023178 0.492821 2 6 0 -1.157961 0.819606 0.918720 3 6 0 -1.341301 1.977091 -0.065031 4 8 0 -2.229454 2.073990 -0.877126 5 8 0 -0.327229 2.878361 0.048712 6 6 0 -0.166158 -1.437003 0.858494 7 6 0 -1.064987 -2.174313 -0.140985 8 8 0 -0.678648 -2.946297 -0.983931 9 8 0 -2.374564 -1.841379 0.026589 10 6 0 1.269985 0.576690 0.799573 11 6 0 2.345348 0.177148 -0.235882 12 8 0 2.391563 0.674028 -1.345851 13 7 0 3.257636 -0.752582 0.204845 14 1 0 -1.006673 1.224641 1.932883 15 1 0 -2.080867 0.243101 0.898831 16 1 0 -0.471250 3.527159 -0.675477 17 1 0 -0.556045 -1.579869 1.882249 18 1 0 0.805862 -1.922252 0.780661 19 1 0 -2.858766 -2.292523 -0.700254 20 1 0 1.600088 0.371577 1.838252 21 1 0 1.148294 1.654257 0.683637 22 1 0 3.983194 -1.051366 -0.439972 23 1 0 3.291660 -1.089345 1.159042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7386834 0.7168077 0.4272930 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.2782625625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.281276095 A.U. after 16 cycles Convg = 0.4623D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.015068265 RMS 0.003867808 Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.61D-01 RLast= 7.44D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00253 0.00400 0.00474 0.01017 0.01383 Eigenvalues --- 0.01395 0.01606 0.02105 0.02174 0.02337 Eigenvalues --- 0.03246 0.03272 0.03974 0.03999 0.05038 Eigenvalues --- 0.05732 0.06283 0.06597 0.06657 0.06729 Eigenvalues --- 0.09717 0.09871 0.09991 0.13018 0.13144 Eigenvalues --- 0.13350 0.15985 0.16005 0.16008 0.16615 Eigenvalues --- 0.19881 0.20632 0.21098 0.23889 0.24071 Eigenvalues --- 0.24394 0.24996 0.25008 0.26548 0.27804 Eigenvalues --- 0.30342 0.32122 0.33194 0.34095 0.34385 Eigenvalues --- 0.34495 0.34611 0.34788 0.35221 0.36467 Eigenvalues --- 0.36920 0.38002 0.41527 0.60882 0.62140 Eigenvalues --- 0.65232 0.73826 0.76719 0.83646 0.92877 Eigenvalues --- 0.93734 0.94341 1.028061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.42397 0.57603 Cosine: 0.978 > 0.970 Length: 1.022 GDIIS step was calculated using 2 of the last 7 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.11913956 RMS(Int)= 0.00398335 Iteration 2 RMS(Cart)= 0.00672293 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00002000 RMS(Int)= 0.00005260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005260 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77742 0.00435 0.00235 -0.00071 0.00165 2.77907 R2 2.77133 -0.00238 -0.00281 0.00735 0.00454 2.77587 R3 2.76979 0.00085 0.00041 0.00221 0.00262 2.77241 R4 2.89144 0.00279 -0.00152 -0.00086 -0.00237 2.88906 R5 2.08339 0.00172 0.00101 -0.00022 0.00079 2.08418 R6 2.05669 -0.00035 0.00013 -0.00103 -0.00090 2.05579 R7 2.28157 -0.00119 0.00072 0.00125 0.00197 2.28353 R8 2.57278 -0.00194 -0.00581 0.00198 -0.00382 2.56896 R9 1.85745 -0.00487 -0.00223 -0.00258 -0.00481 1.85264 R10 2.89719 -0.00250 -0.00181 -0.00365 -0.00546 2.89173 R11 2.08770 -0.00003 0.00076 -0.00101 -0.00025 2.08745 R12 2.05828 0.00108 0.00067 -0.00073 -0.00006 2.05823 R13 2.28006 0.00030 0.00039 0.00227 0.00266 2.28272 R14 2.57303 -0.00306 -0.00542 0.00091 -0.00451 2.56852 R15 1.85760 -0.00546 -0.00214 -0.00289 -0.00503 1.85257 R16 2.92035 -0.00392 -0.00412 -0.00102 -0.00514 2.91521 R17 2.09572 -0.00094 -0.00015 -0.00065 -0.00080 2.09492 R18 2.06093 -0.00368 -0.00082 -0.00075 -0.00158 2.05935 R19 2.29977 0.00134 0.00121 0.00040 0.00161 2.30138 R20 2.59857 -0.00449 -0.00258 -0.00100 -0.00358 2.59499 R21 1.91925 -0.00407 -0.00154 -0.00236 -0.00390 1.91535 R22 1.91326 -0.00397 -0.00133 -0.00225 -0.00358 1.90968 A1 1.99358 -0.00341 -0.00209 -0.00401 -0.00599 1.98759 A2 1.96624 0.01352 0.00311 0.00103 0.00428 1.97052 A3 2.00844 -0.01110 -0.01398 0.00575 -0.00822 2.00022 A4 1.91697 0.01507 0.00482 0.01646 0.02120 1.93817 A5 1.95204 -0.00204 0.00040 0.00430 0.00454 1.95658 A6 1.91853 -0.00651 -0.00160 -0.01279 -0.01433 1.90421 A7 1.90705 -0.00153 0.00416 0.00093 0.00491 1.91196 A8 1.86226 -0.00671 -0.00517 -0.00705 -0.01213 1.85013 A9 1.90475 0.00144 -0.00296 -0.00243 -0.00541 1.89934 A10 2.19114 -0.00403 -0.00363 -0.00235 -0.00592 2.18522 A11 1.93673 0.01316 0.00599 0.00995 0.01599 1.95272 A12 2.15434 -0.00896 -0.00199 -0.00738 -0.00932 2.14502 A13 1.84032 0.00353 -0.00065 0.01827 0.01762 1.85794 A14 1.93354 0.00334 0.00449 0.00849 0.01302 1.94656 A15 1.96936 -0.00064 0.00201 -0.00603 -0.00392 1.96544 A16 1.90695 -0.00244 -0.00733 0.00531 -0.00207 1.90488 A17 1.91243 -0.00057 0.00595 -0.01073 -0.00471 1.90772 A18 1.83626 0.00004 -0.00514 0.00679 0.00161 1.83787 A19 1.90028 0.00027 -0.00084 -0.00301 -0.00389 1.89639 A20 2.18394 0.00022 -0.00300 0.00086 -0.00204 2.18190 A21 1.94556 0.00315 0.00523 0.00153 0.00687 1.95242 A22 2.15364 -0.00337 -0.00239 -0.00259 -0.00488 2.14877 A23 1.84475 0.00239 -0.00149 0.01767 0.01618 1.86093 A24 1.95190 -0.00294 -0.00399 0.01491 0.01095 1.96284 A25 1.96564 -0.00049 -0.00382 0.00040 -0.00335 1.96229 A26 1.85775 0.00452 0.00836 -0.00368 0.00464 1.86239 A27 1.95260 0.00034 -0.00206 -0.00302 -0.00501 1.94759 A28 1.83575 -0.00006 0.00135 -0.00194 -0.00066 1.83509 A29 1.89180 -0.00104 0.00121 -0.00779 -0.00660 1.88520 A30 2.13173 0.00019 -0.00066 -0.00120 -0.00181 2.12992 A31 2.00612 0.00086 0.00182 0.00439 0.00626 2.01239 A32 2.14501 -0.00102 -0.00104 -0.00335 -0.00434 2.14067 A33 2.05937 0.00091 -0.00079 0.00369 0.00294 2.06231 A34 2.15226 -0.00121 0.00119 -0.00558 -0.00436 2.14790 A35 2.06747 0.00027 0.00042 0.00009 0.00055 2.06802 D1 -2.60987 0.00285 0.06601 0.09115 0.15728 -2.45259 D2 1.55276 -0.00427 0.05702 0.07572 0.13274 1.68550 D3 -0.56596 -0.00024 0.06161 0.08476 0.14639 -0.41957 D4 1.33910 0.00901 0.08551 0.08557 0.17112 1.51022 D5 -0.78145 0.00189 0.07652 0.07015 0.14658 -0.63487 D6 -2.90017 0.00592 0.08111 0.07919 0.16023 -2.73994 D7 1.41753 -0.00209 0.05587 -0.05309 0.00281 1.42034 D8 -0.73401 -0.00339 0.04301 -0.04103 0.00204 -0.73196 D9 -2.85051 -0.00158 0.04788 -0.03694 0.01099 -2.83952 D10 -2.55136 0.00328 0.04445 -0.04975 -0.00537 -2.55672 D11 1.58030 0.00198 0.03159 -0.03769 -0.00614 1.57416 D12 -0.53621 0.00379 0.03646 -0.03359 0.00281 -0.53339 D13 -2.59626 -0.00254 -0.07954 0.13978 0.06018 -2.53608 D14 1.47034 -0.00017 -0.07056 0.13126 0.06071 1.53105 D15 -0.60040 -0.00150 -0.07518 0.14289 0.06771 -0.53269 D16 1.35990 -0.00017 -0.06587 0.13888 0.07299 1.43289 D17 -0.85669 0.00220 -0.05689 0.13037 0.07352 -0.78318 D18 -2.92743 0.00087 -0.06152 0.14200 0.08052 -2.84691 D19 1.85903 -0.00254 0.00496 -0.02548 -0.02056 1.83847 D20 -1.23630 -0.00641 -0.01362 -0.03067 -0.04436 -1.28065 D21 -2.27688 0.00374 0.01150 -0.00878 0.00277 -2.27411 D22 0.91098 -0.00014 -0.00707 -0.01398 -0.02103 0.88995 D23 -0.21976 0.00093 0.00729 -0.01508 -0.00776 -0.22751 D24 2.96810 -0.00295 -0.01129 -0.02027 -0.03155 2.93655 D25 3.03868 0.00183 0.01077 0.00299 0.01372 3.05239 D26 -0.05781 -0.00209 -0.00734 -0.00222 -0.00953 -0.06734 D27 1.84777 -0.00047 -0.00234 -0.00073 -0.00302 1.84475 D28 -1.28325 -0.00112 -0.01909 0.02013 0.00109 -1.28216 D29 -2.25138 0.00064 0.00793 -0.01016 -0.00227 -2.25366 D30 0.90079 -0.00000 -0.00882 0.01070 0.00183 0.90262 D31 -0.21097 0.00070 0.00703 -0.01525 -0.00822 -0.21920 D32 2.94119 0.00005 -0.00972 0.00561 -0.00412 2.93708 D33 3.05468 0.00052 0.01276 -0.01168 0.00107 3.05576 D34 -0.07655 -0.00014 -0.00367 0.00873 0.00507 -0.07148 D35 1.32937 0.00118 0.04084 -0.06137 -0.02051 1.30887 D36 -1.83857 0.00254 0.05255 -0.06832 -0.01575 -1.85432 D37 -2.73019 -0.00159 0.03096 -0.05117 -0.02023 -2.75042 D38 0.38504 -0.00024 0.04268 -0.05813 -0.01547 0.36957 D39 -0.68000 -0.00270 0.03214 -0.06318 -0.03103 -0.71103 D40 2.43523 -0.00135 0.04386 -0.07013 -0.02627 2.40896 D41 3.13740 0.00011 -0.00871 0.01936 0.01066 -3.13513 D42 -0.10276 -0.00030 0.00297 -0.00224 0.00073 -0.10203 D43 -0.03077 0.00150 0.00311 0.01238 0.01549 -0.01528 D44 3.01225 0.00108 0.01479 -0.00922 0.00556 3.01782 Item Value Threshold Converged? Maximum Force 0.015068 0.000450 NO RMS Force 0.003868 0.000300 NO Maximum Displacement 0.519669 0.001800 NO RMS Displacement 0.119800 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470618 0.000000 3 C 2.472865 1.528826 0.000000 4 O 3.340370 2.434656 1.208394 0.000000 5 O 3.009474 2.394701 1.359434 2.256742 0.000000 6 C 1.468930 2.463642 3.692357 4.334889 4.439024 7 C 2.479759 3.186818 4.064871 4.293858 5.060892 8 O 3.347882 4.257529 4.958715 5.094501 5.865143 9 O 3.018342 3.079303 3.819451 3.774011 5.046415 10 C 1.467094 2.448333 3.215622 4.292464 3.121789 11 C 2.502328 3.735517 4.172694 5.094510 3.916414 12 O 3.120448 4.177201 4.176748 4.949332 3.753814 13 N 3.399667 4.756562 5.426876 6.343428 5.248360 14 H 2.144695 1.102899 2.163797 3.180221 2.608196 15 H 2.096033 1.087875 2.106637 2.536580 3.274474 16 H 3.824313 3.228657 1.887884 2.295614 0.980375 17 H 2.150740 2.646343 4.094194 4.758577 4.895041 18 H 2.096015 3.372284 4.525510 5.230656 5.071150 19 H 3.836472 3.920604 4.421014 4.143178 5.669673 20 H 2.149997 2.972928 4.021217 5.136101 3.950916 21 H 2.063777 2.454304 2.823763 3.985199 2.334614 22 H 4.267357 5.646292 6.186505 7.032467 5.950836 23 H 3.571597 4.879663 5.785854 6.759377 5.689084 6 7 8 9 10 6 C 0.000000 7 C 1.530238 0.000000 8 O 2.433518 1.207965 0.000000 9 O 2.395474 1.359202 2.258450 0.000000 10 C 2.470751 3.734756 4.408539 4.455341 0.000000 11 C 3.226662 4.192487 4.466528 5.177987 1.542663 12 O 4.033383 4.707294 4.856072 5.603974 2.419923 13 N 3.615291 4.609402 4.695091 5.782672 2.465000 14 H 3.051931 4.052776 5.160473 3.956936 2.584849 15 H 2.490311 2.829458 3.987319 2.319907 3.344977 16 H 5.230729 5.670944 6.384375 5.586691 3.975476 17 H 1.104629 2.163201 3.172963 2.610806 3.016708 18 H 1.089167 2.099436 2.521407 3.269627 2.532340 19 H 3.231048 1.889678 2.301794 0.980335 5.266184 20 H 2.674398 4.149624 4.868980 4.888290 1.108582 21 H 3.355957 4.520861 5.258635 5.031485 1.089762 22 H 4.444468 5.249067 5.128178 6.481260 3.397138 23 H 3.534831 4.693167 4.870908 5.859283 2.643623 11 12 13 14 15 11 C 0.000000 12 O 1.217838 0.000000 13 N 1.373210 2.274508 0.000000 14 H 4.070438 4.642185 5.011000 0.000000 15 H 4.571351 5.036858 5.476082 1.781613 0.000000 16 H 4.547125 4.142766 5.913801 3.530569 3.980421 17 H 4.043319 4.958130 4.329577 2.931540 2.455371 18 H 2.862816 3.797587 2.858231 3.852854 3.554841 19 H 5.824065 6.122852 6.414108 4.856200 3.163192 20 H 2.206183 3.292124 2.579875 2.778965 3.750697 21 H 2.108485 2.577603 3.227690 2.390878 3.514180 22 H 2.055920 2.512134 1.013562 5.965372 6.355415 23 H 2.102667 3.186995 1.010559 4.989783 5.528719 16 17 18 19 20 16 H 0.000000 17 H 5.755225 0.000000 18 H 5.858088 1.782185 0.000000 19 H 6.088635 3.531880 3.975420 0.000000 20 H 4.868065 2.875302 2.579521 5.772676 0.000000 21 H 3.188966 3.810688 3.586322 5.832405 1.778692 22 H 6.516418 5.225071 3.622697 7.017574 3.583896 23 H 6.455694 4.025429 2.688823 6.562179 2.329041 21 22 23 21 H 0.000000 22 H 4.065667 0.000000 23 H 3.500343 1.739443 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.025506 0.021435 0.525419 2 6 0 1.111886 -0.790129 0.984137 3 6 0 1.484251 -1.849625 -0.053226 4 8 0 2.448474 -1.804208 -0.780155 5 8 0 0.577452 -2.861698 -0.091771 6 6 0 0.093000 1.448979 0.850729 7 6 0 0.981069 2.182657 -0.156583 8 8 0 0.581512 2.929932 -1.017463 9 8 0 2.295547 1.882055 0.014349 10 6 0 -1.323756 -0.575213 0.858472 11 6 0 -2.389891 -0.309127 -0.224286 12 8 0 -2.390980 -0.900478 -1.288913 13 7 0 -3.346462 0.617924 0.109264 14 1 0 0.910280 -1.277085 1.952958 15 1 0 1.986328 -0.151286 1.087601 16 1 0 0.845130 -3.446298 -0.831856 17 1 0 0.478920 1.621394 1.871290 18 1 0 -0.886567 1.917349 0.764927 19 1 0 2.781406 2.325023 -0.712822 20 1 0 -1.680861 -0.276673 1.864605 21 1 0 -1.181298 -1.655623 0.858285 22 1 0 -4.071800 0.821983 -0.568640 23 1 0 -3.413148 1.035616 1.027042 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7610467 0.6907535 0.4246600 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.1304024489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.283036047 A.U. after 15 cycles Convg = 0.8731D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004999848 RMS 0.001507175 Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.00D-01 RLast= 4.24D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00284 0.00413 0.00573 0.01018 0.01383 Eigenvalues --- 0.01412 0.01684 0.02108 0.02162 0.02271 Eigenvalues --- 0.03229 0.03273 0.03977 0.04001 0.04985 Eigenvalues --- 0.05681 0.06364 0.06572 0.06675 0.06698 Eigenvalues --- 0.09891 0.09970 0.10053 0.13146 0.13211 Eigenvalues --- 0.13389 0.15990 0.16002 0.16008 0.16925 Eigenvalues --- 0.20056 0.20216 0.22284 0.23807 0.24073 Eigenvalues --- 0.24192 0.25003 0.25015 0.26452 0.27758 Eigenvalues --- 0.30316 0.32247 0.32806 0.33995 0.34343 Eigenvalues --- 0.34452 0.34744 0.34812 0.35205 0.36115 Eigenvalues --- 0.37106 0.37997 0.43911 0.60762 0.61756 Eigenvalues --- 0.65388 0.73836 0.76724 0.83490 0.92879 Eigenvalues --- 0.93711 0.94361 1.025801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 0.43818 0.10850 0.33602 0.22796 -0.16483 DIIS coeff's: -0.18599 0.26224 -0.02208 Cosine: 0.712 > 0.490 Length: 0.837 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.10382861 RMS(Int)= 0.00271788 Iteration 2 RMS(Cart)= 0.00478162 RMS(Int)= 0.00009785 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00009780 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009780 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77907 -0.00081 0.00404 -0.00498 -0.00094 2.77813 R2 2.77587 -0.00383 -0.00396 -0.00186 -0.00581 2.77006 R3 2.77241 -0.00240 0.00324 -0.00578 -0.00254 2.76987 R4 2.88906 -0.00200 -0.00367 -0.00030 -0.00397 2.88509 R5 2.08418 0.00019 0.00023 0.00059 0.00081 2.08499 R6 2.05579 0.00047 0.00168 -0.00093 0.00075 2.05654 R7 2.28353 -0.00045 0.00137 -0.00057 0.00080 2.28434 R8 2.56896 -0.00295 -0.00878 0.00358 -0.00520 2.56376 R9 1.85264 -0.00384 -0.00260 -0.00177 -0.00437 1.84827 R10 2.89173 -0.00206 -0.00356 -0.00124 -0.00479 2.88694 R11 2.08745 -0.00006 -0.00051 0.00069 0.00018 2.08762 R12 2.05823 0.00127 0.00085 0.00072 0.00157 2.05980 R13 2.28272 -0.00076 0.00088 -0.00009 0.00079 2.28351 R14 2.56852 -0.00308 -0.00801 0.00271 -0.00530 2.56322 R15 1.85257 -0.00373 -0.00242 -0.00191 -0.00433 1.84823 R16 2.91521 -0.00266 -0.00633 0.00067 -0.00566 2.90955 R17 2.09492 -0.00104 -0.00094 -0.00037 -0.00131 2.09361 R18 2.05935 0.00031 -0.00014 0.00010 -0.00004 2.05931 R19 2.30138 0.00044 0.00180 -0.00059 0.00120 2.30258 R20 2.59499 -0.00335 -0.00369 -0.00021 -0.00389 2.59110 R21 1.91535 -0.00247 -0.00199 -0.00116 -0.00315 1.91220 R22 1.90968 -0.00215 -0.00166 -0.00105 -0.00271 1.90697 A1 1.98759 0.00104 -0.00204 0.00097 -0.00111 1.98648 A2 1.97052 0.00397 0.00685 0.00378 0.01071 1.98122 A3 2.00022 -0.00500 -0.00881 -0.00623 -0.01501 1.98521 A4 1.93817 -0.00159 -0.00122 0.00262 0.00151 1.93968 A5 1.95658 0.00046 -0.00274 0.00407 0.00146 1.95803 A6 1.90421 0.00039 0.00303 -0.00543 -0.00226 1.90195 A7 1.91196 0.00057 0.00449 -0.00196 0.00255 1.91452 A8 1.85013 0.00046 -0.00077 -0.00108 -0.00176 1.84837 A9 1.89934 -0.00027 -0.00328 0.00145 -0.00179 1.89755 A10 2.18522 0.00051 -0.00430 0.00270 -0.00155 2.18367 A11 1.95272 -0.00065 0.00439 -0.00191 0.00253 1.95525 A12 2.14502 0.00016 -0.00025 -0.00058 -0.00077 2.14424 A13 1.85794 0.00007 0.00199 0.00114 0.00314 1.86108 A14 1.94656 0.00012 -0.00206 0.00484 0.00292 1.94948 A15 1.96544 0.00017 0.00121 -0.00082 0.00031 1.96575 A16 1.90488 -0.00146 -0.00331 -0.00441 -0.00734 1.89754 A17 1.90772 0.00050 0.00757 -0.00393 0.00349 1.91121 A18 1.83787 0.00067 -0.00303 0.00461 0.00191 1.83978 A19 1.89639 0.00002 -0.00133 -0.00004 -0.00141 1.89498 A20 2.18190 0.00048 -0.00481 0.00398 -0.00079 2.18111 A21 1.95242 0.00003 0.00588 -0.00406 0.00186 1.95428 A22 2.14877 -0.00051 -0.00116 0.00015 -0.00097 2.14779 A23 1.86093 -0.00024 0.00091 0.00088 0.00179 1.86272 A24 1.96284 -0.00440 -0.00753 0.00001 -0.00742 1.95542 A25 1.96229 0.00051 -0.00491 -0.00022 -0.00526 1.95703 A26 1.86239 0.00278 0.01087 0.00321 0.01429 1.87668 A27 1.94759 0.00095 -0.00076 -0.00464 -0.00548 1.94211 A28 1.83509 0.00108 0.00121 0.00420 0.00578 1.84087 A29 1.88520 -0.00063 0.00206 -0.00193 0.00010 1.88530 A30 2.12992 0.00057 -0.00109 0.00124 0.00008 2.12999 A31 2.01239 -0.00127 0.00249 -0.00239 0.00003 2.01241 A32 2.14067 0.00072 -0.00122 0.00139 0.00010 2.14077 A33 2.06231 0.00021 -0.00107 0.00156 0.00066 2.06298 A34 2.14790 -0.00036 0.00220 -0.00359 -0.00122 2.14668 A35 2.06802 0.00013 0.00040 0.00005 0.00061 2.06863 D1 -2.45259 -0.00144 -0.00130 -0.02346 -0.02473 -2.47732 D2 1.68550 -0.00135 -0.00440 -0.02577 -0.03021 1.65529 D3 -0.41957 -0.00157 -0.00082 -0.02653 -0.02737 -0.44694 D4 1.51022 0.00094 0.00680 -0.01900 -0.01216 1.49807 D5 -0.63487 0.00103 0.00369 -0.02131 -0.01764 -0.65251 D6 -2.73994 0.00081 0.00727 -0.02207 -0.01479 -2.75474 D7 1.42034 -0.00058 -0.00791 0.00567 -0.00208 1.41826 D8 -0.73196 -0.00146 -0.01692 0.00778 -0.00915 -0.74111 D9 -2.83952 -0.00059 -0.01390 0.01141 -0.00253 -2.84205 D10 -2.55672 0.00135 -0.00842 0.00600 -0.00233 -2.55905 D11 1.57416 0.00048 -0.01742 0.00812 -0.00939 1.56476 D12 -0.53339 0.00135 -0.01441 0.01175 -0.00278 -0.53618 D13 -2.53608 -0.00127 -0.12860 -0.00868 -0.13710 -2.67318 D14 1.53105 0.00064 -0.11727 -0.00219 -0.11941 1.41164 D15 -0.53269 -0.00062 -0.12373 -0.00173 -0.12556 -0.65825 D16 1.43289 -0.00185 -0.12366 -0.00774 -0.13130 1.30159 D17 -0.78318 0.00006 -0.11232 -0.00125 -0.11360 -0.89678 D18 -2.84691 -0.00120 -0.11878 -0.00079 -0.11976 -2.96666 D19 1.83847 0.00030 0.01865 -0.01228 0.00639 1.84487 D20 -1.28065 -0.00059 -0.00021 -0.02273 -0.02294 -1.30360 D21 -2.27411 0.00020 0.01782 -0.00666 0.01113 -2.26298 D22 0.88995 -0.00069 -0.00104 -0.01710 -0.01821 0.87174 D23 -0.22751 0.00042 0.01582 -0.00654 0.00934 -0.21817 D24 2.93655 -0.00048 -0.00304 -0.01698 -0.01999 2.91655 D25 3.05239 0.00010 0.00969 0.00266 0.01230 3.06469 D26 -0.06734 -0.00077 -0.00875 -0.00755 -0.01625 -0.08359 D27 1.84475 -0.00020 0.00172 0.00511 0.00672 1.85147 D28 -1.28216 -0.00100 -0.01132 0.00063 -0.01082 -1.29298 D29 -2.25366 0.00046 0.00718 0.00461 0.01178 -2.24188 D30 0.90262 -0.00034 -0.00586 0.00012 -0.00577 0.89685 D31 -0.21920 0.00108 0.00758 0.00511 0.01284 -0.20636 D32 2.93708 0.00028 -0.00546 0.00063 -0.00470 2.93237 D33 3.05576 0.00035 0.01127 -0.00031 0.01094 3.06669 D34 -0.07148 -0.00044 -0.00151 -0.00473 -0.00622 -0.07770 D35 1.30887 0.00034 0.06718 -0.06549 0.00163 1.31050 D36 -1.85432 0.00162 0.08158 -0.05333 0.02817 -1.82616 D37 -2.75042 -0.00176 0.05377 -0.06960 -0.01578 -2.76620 D38 0.36957 -0.00048 0.06817 -0.05745 0.01076 0.38033 D39 -0.71103 -0.00141 0.05667 -0.07179 -0.01508 -0.72612 D40 2.40896 -0.00012 0.07107 -0.05964 0.01145 2.42041 D41 -3.13513 -0.00012 -0.01748 0.01205 -0.00544 -3.14057 D42 -0.10203 -0.00031 0.00489 -0.00965 -0.00478 -0.10681 D43 -0.01528 0.00118 -0.00303 0.02428 0.02128 0.00600 D44 3.01782 0.00098 0.01934 0.00258 0.02193 3.03975 Item Value Threshold Converged? Maximum Force 0.005000 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.400770 0.001800 NO RMS Displacement 0.103626 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.470121 0.000000 3 C 2.471987 1.526723 0.000000 4 O 3.341595 2.432138 1.208819 0.000000 5 O 3.022213 2.392727 1.356681 2.254177 0.000000 6 C 1.465854 2.459762 3.695779 4.347246 4.448943 7 C 2.477577 3.182849 4.082078 4.323437 5.090175 8 O 3.348493 4.256668 4.981966 5.130396 5.908568 9 O 3.023103 3.084257 3.855639 3.827791 5.086420 10 C 1.465750 2.455451 3.216279 4.292947 3.138744 11 C 2.492497 3.768871 4.268991 5.191244 4.083386 12 O 3.110690 4.257958 4.348806 5.115370 4.035695 13 N 3.375296 4.739937 5.487663 6.415505 5.379093 14 H 2.145610 1.103329 2.164146 3.177441 2.602844 15 H 2.094266 1.088274 2.103760 2.530649 3.269514 16 H 3.836711 3.225946 1.885941 2.295231 0.978064 17 H 2.148324 2.645430 4.098758 4.776232 4.892669 18 H 2.088656 3.366413 4.522110 5.236544 5.076548 19 H 3.842277 3.926473 4.465558 4.209017 5.723297 20 H 2.144595 2.920821 3.956162 5.081687 3.880092 21 H 2.073152 2.519422 2.835691 3.982280 2.342669 22 H 4.241334 5.641291 6.279465 7.140244 6.130850 23 H 3.541906 4.822064 5.791890 6.779301 5.747297 6 7 8 9 10 6 C 0.000000 7 C 1.527701 0.000000 8 O 2.431066 1.208382 0.000000 9 O 2.392552 1.356397 2.255710 0.000000 10 C 2.455077 3.723498 4.399041 4.453815 0.000000 11 C 3.123275 4.114536 4.381308 5.137489 1.539668 12 O 3.911165 4.588721 4.694606 5.556407 2.417801 13 N 3.482889 4.516698 4.620756 5.702987 2.460735 14 H 3.036003 4.035295 5.148242 3.942096 2.603258 15 H 2.490969 2.817443 3.974741 2.312407 3.351082 16 H 5.245484 5.711143 6.442080 5.640388 3.988018 17 H 1.104722 2.163621 3.170296 2.609823 2.996531 18 H 1.089998 2.099290 2.519430 3.267627 2.504544 19 H 3.226890 1.886789 2.299562 0.978042 5.267026 20 H 2.692960 4.169657 4.909957 4.885680 1.107889 21 H 3.363092 4.513591 5.230947 5.055090 1.089741 22 H 4.289196 5.127436 5.012470 6.384529 3.391519 23 H 3.424428 4.626975 4.848385 5.775063 2.638383 11 12 13 14 15 11 C 0.000000 12 O 1.218473 0.000000 13 N 1.371151 2.273278 0.000000 14 H 4.108710 4.748941 4.976532 0.000000 15 H 4.575578 5.076531 5.426739 1.781142 0.000000 16 H 4.732205 4.456471 6.077533 3.523440 3.974747 17 H 3.925080 4.844643 4.140417 2.907344 2.472663 18 H 2.694233 3.587166 2.670734 3.838696 3.555561 19 H 5.793360 6.077314 6.353186 4.843339 3.150922 20 H 2.199058 3.288599 2.571972 2.703625 3.716221 21 H 2.110315 2.584998 3.230224 2.518694 3.577665 22 H 2.053110 2.510406 1.011893 5.944922 6.308696 23 H 2.098906 3.184852 1.009123 4.897029 5.445697 16 17 18 19 20 16 H 0.000000 17 H 5.758073 0.000000 18 H 5.867710 1.782031 0.000000 19 H 6.160884 3.527799 3.972091 0.000000 20 H 4.799314 2.864465 2.629569 5.776379 0.000000 21 H 3.166640 3.847515 3.562653 5.847812 1.778176 22 H 6.743140 5.011281 3.397002 6.939660 3.574349 23 H 6.542596 3.829425 2.572465 6.500340 2.320945 21 22 23 21 H 0.000000 22 H 4.067997 0.000000 23 H 3.501480 1.737091 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015388 -0.042582 0.480976 2 6 0 1.301753 -0.487630 0.958814 3 6 0 1.981983 -1.392632 -0.065461 4 8 0 2.906670 -1.069105 -0.773647 5 8 0 1.432222 -2.632619 -0.093396 6 6 0 -0.333613 1.345209 0.829538 7 6 0 0.316651 2.333616 -0.136939 8 8 0 -0.269991 2.953575 -0.992327 9 8 0 1.651742 2.446292 0.074364 10 6 0 -1.095319 -0.988142 0.777777 11 6 0 -2.252696 -0.878685 -0.231716 12 8 0 -2.168267 -1.324122 -1.362705 13 7 0 -3.375492 -0.241924 0.230797 14 1 0 1.238887 -1.007047 1.930199 15 1 0 1.950181 0.379560 1.067733 16 1 0 1.874390 -3.118623 -0.817894 17 1 0 -0.047000 1.599671 1.865643 18 1 0 -1.407462 1.496187 0.719313 19 1 0 1.998173 3.037937 -0.623137 20 1 0 -1.460002 -0.891604 1.819461 21 1 0 -0.694575 -1.993778 0.652737 22 1 0 -4.163647 -0.146327 -0.396579 23 1 0 -3.484346 0.052976 1.189710 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7667613 0.6813034 0.4220500 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.0244419988 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.283707360 A.U. after 15 cycles Convg = 0.7697D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001775999 RMS 0.000555515 Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.02D-01 RLast= 3.20D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00302 0.00392 0.00583 0.00766 0.01381 Eigenvalues --- 0.01407 0.01713 0.02081 0.02250 0.02567 Eigenvalues --- 0.03193 0.03274 0.03977 0.04009 0.05206 Eigenvalues --- 0.05622 0.06379 0.06555 0.06645 0.06708 Eigenvalues --- 0.09893 0.10002 0.10191 0.13122 0.13229 Eigenvalues --- 0.13394 0.15983 0.15993 0.16010 0.17071 Eigenvalues --- 0.20009 0.21130 0.22513 0.23450 0.24024 Eigenvalues --- 0.24253 0.25005 0.25017 0.25713 0.27564 Eigenvalues --- 0.29664 0.31958 0.33702 0.33852 0.34418 Eigenvalues --- 0.34481 0.34789 0.34834 0.35313 0.36310 Eigenvalues --- 0.37007 0.37767 0.44855 0.60502 0.61548 Eigenvalues --- 0.65409 0.73827 0.76725 0.82859 0.92865 Eigenvalues --- 0.93713 0.94386 1.023061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.33762 -0.28133 0.00837 -0.07488 0.02079 DIIS coeff's: 0.06595 -0.06389 -0.03760 0.02497 Cosine: 0.903 > 0.410 Length: 1.191 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.04468432 RMS(Int)= 0.00094589 Iteration 2 RMS(Cart)= 0.00148291 RMS(Int)= 0.00004855 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00004854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77813 -0.00128 -0.00118 -0.00338 -0.00456 2.77357 R2 2.77006 -0.00049 -0.00162 -0.00004 -0.00167 2.76840 R3 2.76987 -0.00178 -0.00105 -0.00616 -0.00720 2.76266 R4 2.88509 -0.00115 -0.00015 -0.00249 -0.00264 2.88245 R5 2.08499 0.00033 0.00024 0.00110 0.00134 2.08633 R6 2.05654 0.00019 0.00016 0.00058 0.00073 2.05727 R7 2.28434 -0.00084 -0.00100 -0.00018 -0.00118 2.28316 R8 2.56376 -0.00024 -0.00061 0.00243 0.00182 2.56558 R9 1.84827 -0.00164 -0.00145 -0.00104 -0.00249 1.84578 R10 2.88694 -0.00095 -0.00045 -0.00312 -0.00357 2.88337 R11 2.08762 0.00020 -0.00008 0.00033 0.00025 2.08787 R12 2.05980 0.00029 0.00034 0.00092 0.00126 2.06106 R13 2.28351 -0.00102 -0.00093 -0.00017 -0.00111 2.28240 R14 2.56322 -0.00065 -0.00068 0.00159 0.00091 2.56413 R15 1.84823 -0.00165 -0.00145 -0.00120 -0.00265 1.84558 R16 2.90955 -0.00087 -0.00032 -0.00233 -0.00265 2.90690 R17 2.09361 0.00020 -0.00035 0.00078 0.00043 2.09403 R18 2.05931 0.00058 0.00013 0.00125 0.00138 2.06069 R19 2.30258 -0.00036 -0.00075 0.00022 -0.00053 2.30205 R20 2.59110 -0.00113 -0.00129 -0.00026 -0.00156 2.58954 R21 1.91220 -0.00091 -0.00124 -0.00065 -0.00189 1.91031 R22 1.90697 -0.00077 -0.00132 -0.00024 -0.00156 1.90541 A1 1.98648 0.00080 -0.00092 -0.00388 -0.00493 1.98155 A2 1.98122 -0.00033 0.00152 -0.00491 -0.00356 1.97766 A3 1.98521 -0.00072 -0.00313 -0.01182 -0.01499 1.97022 A4 1.93968 -0.00108 -0.00134 0.00082 -0.00056 1.93912 A5 1.95803 0.00023 0.00119 0.00036 0.00150 1.95953 A6 1.90195 0.00027 -0.00103 -0.00298 -0.00405 1.89789 A7 1.91452 0.00016 0.00080 -0.00001 0.00076 1.91527 A8 1.84837 0.00051 -0.00029 0.00106 0.00074 1.84912 A9 1.89755 -0.00005 0.00081 0.00078 0.00156 1.89911 A10 2.18367 0.00053 0.00138 0.00024 0.00154 2.18521 A11 1.95525 -0.00046 -0.00046 0.00147 0.00093 1.95618 A12 2.14424 -0.00007 -0.00083 -0.00158 -0.00249 2.14175 A13 1.86108 -0.00053 -0.00242 0.00211 -0.00031 1.86076 A14 1.94948 0.00009 -0.00062 0.00103 0.00038 1.94986 A15 1.96575 0.00010 0.00056 0.00046 0.00102 1.96678 A16 1.89754 -0.00028 -0.00155 -0.00177 -0.00343 1.89411 A17 1.91121 0.00005 0.00052 0.00033 0.00088 1.91210 A18 1.83978 0.00009 0.00058 0.00293 0.00344 1.84322 A19 1.89498 -0.00005 0.00072 -0.00298 -0.00228 1.89270 A20 2.18111 0.00045 0.00167 0.00125 0.00288 2.18399 A21 1.95428 0.00007 -0.00091 0.00010 -0.00084 1.95344 A22 2.14779 -0.00052 -0.00066 -0.00134 -0.00203 2.14576 A23 1.86272 -0.00037 -0.00285 0.00343 0.00058 1.86330 A24 1.95542 -0.00150 -0.00218 -0.00779 -0.01003 1.94540 A25 1.95703 0.00037 -0.00063 0.00008 -0.00055 1.95648 A26 1.87668 0.00023 0.00253 0.00135 0.00382 1.88050 A27 1.94211 0.00053 -0.00094 0.00241 0.00143 1.94355 A28 1.84087 0.00071 0.00106 0.00738 0.00834 1.84922 A29 1.88530 -0.00029 0.00077 -0.00285 -0.00209 1.88321 A30 2.12999 0.00050 0.00069 0.00186 0.00250 2.13250 A31 2.01241 -0.00063 -0.00072 -0.00343 -0.00420 2.00821 A32 2.14077 0.00014 0.00013 0.00162 0.00170 2.14247 A33 2.06298 0.00008 -0.00003 0.00116 0.00098 2.06396 A34 2.14668 -0.00022 -0.00010 -0.00353 -0.00378 2.14291 A35 2.06863 0.00009 -0.00006 0.00025 0.00004 2.06867 D1 -2.47732 -0.00066 0.00049 -0.01789 -0.01744 -2.49476 D2 1.65529 -0.00024 -0.00034 -0.01873 -0.01911 1.63618 D3 -0.44694 -0.00050 -0.00133 -0.01792 -0.01928 -0.46622 D4 1.49807 -0.00006 0.00430 0.00825 0.01258 1.51065 D5 -0.65251 0.00036 0.00347 0.00740 0.01091 -0.64160 D6 -2.75474 0.00010 0.00249 0.00821 0.01074 -2.74400 D7 1.41826 0.00029 0.00366 0.00198 0.00556 1.42382 D8 -0.74111 0.00008 0.00295 0.00040 0.00332 -0.73779 D9 -2.84205 0.00028 0.00286 0.00506 0.00787 -2.83418 D10 -2.55905 -0.00012 0.00201 -0.02087 -0.01884 -2.57789 D11 1.56476 -0.00034 0.00130 -0.02245 -0.02107 1.54369 D12 -0.53618 -0.00014 0.00121 -0.01778 -0.01652 -0.55270 D13 -2.67318 -0.00016 -0.01875 -0.03427 -0.05303 -2.72621 D14 1.41164 0.00003 -0.01524 -0.03137 -0.04661 1.36503 D15 -0.65825 0.00002 -0.01743 -0.02877 -0.04615 -0.70439 D16 1.30159 -0.00029 -0.01600 -0.01201 -0.02805 1.27354 D17 -0.89678 -0.00011 -0.01249 -0.00911 -0.02163 -0.91841 D18 -2.96666 -0.00011 -0.01468 -0.00651 -0.02117 -2.98783 D19 1.84487 -0.00011 0.00005 -0.02116 -0.02112 1.82375 D20 -1.30360 0.00036 -0.00585 0.00111 -0.00474 -1.30834 D21 -2.26298 -0.00046 0.00109 -0.02014 -0.01905 -2.28203 D22 0.87174 0.00001 -0.00481 0.00213 -0.00266 0.86907 D23 -0.21817 -0.00017 0.00225 -0.01865 -0.01642 -0.23459 D24 2.91655 0.00031 -0.00366 0.00361 -0.00004 2.91652 D25 3.06469 -0.00023 0.00157 -0.01094 -0.00933 3.05536 D26 -0.08359 0.00023 -0.00411 0.01074 0.00660 -0.07700 D27 1.85147 -0.00007 0.00163 0.00562 0.00727 1.85874 D28 -1.29298 -0.00008 0.00034 0.01052 0.01089 -1.28209 D29 -2.24188 0.00016 0.00233 0.00720 0.00953 -2.23236 D30 0.89685 0.00015 0.00103 0.01210 0.01315 0.91000 D31 -0.20636 0.00017 0.00373 0.00545 0.00913 -0.19723 D32 2.93237 0.00016 0.00243 0.01035 0.01275 2.94513 D33 3.06669 -0.00003 0.00009 -0.00459 -0.00448 3.06222 D34 -0.07770 -0.00004 -0.00111 0.00020 -0.00094 -0.07863 D35 1.31050 -0.00035 -0.01434 -0.04517 -0.05950 1.25100 D36 -1.82616 -0.00040 -0.00560 -0.05468 -0.06027 -1.88643 D37 -2.76620 -0.00061 -0.01763 -0.04925 -0.06689 -2.83309 D38 0.38033 -0.00065 -0.00889 -0.05876 -0.06766 0.31266 D39 -0.72612 -0.00028 -0.01665 -0.04715 -0.06380 -0.78991 D40 2.42041 -0.00032 -0.00790 -0.05667 -0.06457 2.35584 D41 -3.14057 0.00047 -0.00151 0.02400 0.02248 -3.11809 D42 -0.10681 -0.00003 -0.00506 0.00073 -0.00434 -0.11115 D43 0.00600 0.00042 0.00727 0.01442 0.02170 0.02769 D44 3.03975 -0.00008 0.00372 -0.00885 -0.00512 3.03463 Item Value Threshold Converged? Maximum Force 0.001776 0.000450 NO RMS Force 0.000556 0.000300 NO Maximum Displacement 0.178604 0.001800 NO RMS Displacement 0.044241 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467708 0.000000 3 C 2.468378 1.525325 0.000000 4 O 3.330185 2.431283 1.208196 0.000000 5 O 3.022999 2.393065 1.357647 2.252975 0.000000 6 C 1.464972 2.453045 3.694465 4.343295 4.448922 7 C 2.475596 3.178519 4.090483 4.328943 5.102115 8 O 3.350456 4.256132 4.997747 5.140176 5.931438 9 O 3.014879 3.072984 3.854442 3.828209 5.087351 10 C 1.461938 2.447379 3.214677 4.284814 3.144464 11 C 2.479768 3.766507 4.296048 5.209405 4.131403 12 O 3.072719 4.256937 4.391721 5.139255 4.125957 13 N 3.388574 4.738293 5.513130 6.443919 5.407622 14 H 2.145086 1.104037 2.164003 3.182162 2.603024 15 H 2.089525 1.088663 2.103390 2.532830 3.270638 16 H 3.831891 3.224192 1.885614 2.292516 0.976746 17 H 2.148363 2.637480 4.094232 4.775742 4.884911 18 H 2.085897 3.358735 4.519037 5.229556 5.074241 19 H 3.833131 3.915698 4.467106 4.211453 5.728401 20 H 2.141036 2.890530 3.929988 5.053903 3.858259 21 H 2.073197 2.530443 2.842057 3.979673 2.351934 22 H 4.254627 5.645717 6.318462 7.184445 6.174609 23 H 3.570992 4.815148 5.799461 6.796638 5.741707 6 7 8 9 10 6 C 0.000000 7 C 1.525813 0.000000 8 O 2.430630 1.207797 0.000000 9 O 2.390657 1.356878 2.254394 0.000000 10 C 2.439087 3.714992 4.399738 4.439266 0.000000 11 C 3.077432 4.085765 4.361983 5.111947 1.538267 12 O 3.826831 4.505045 4.603869 5.488515 2.417941 13 N 3.477536 4.542884 4.673066 5.720922 2.455588 14 H 3.022174 4.023398 5.140421 3.924630 2.592924 15 H 2.482907 2.805210 3.963126 2.293481 3.340460 16 H 5.243033 5.722668 6.465335 5.641728 3.990287 17 H 1.104853 2.162712 3.167778 2.613525 2.971299 18 H 1.090665 2.100758 2.523106 3.269753 2.485358 19 H 3.223850 1.886579 2.297910 0.976640 5.254546 20 H 2.681119 4.160780 4.915332 4.862742 1.108114 21 H 3.355463 4.510335 5.231485 5.049730 1.090473 22 H 4.280151 5.155575 5.068947 6.408509 3.386437 23 H 3.463566 4.699615 4.956832 5.826934 2.627961 11 12 13 14 15 11 C 0.000000 12 O 1.218193 0.000000 13 N 1.370328 2.273352 0.000000 14 H 4.101479 4.760337 4.948356 0.000000 15 H 4.561951 5.053204 5.422680 1.783031 0.000000 16 H 4.783454 4.554691 6.113738 3.523928 3.974400 17 H 3.867723 4.763563 4.100150 2.886240 2.469842 18 H 2.626067 3.471888 2.657086 3.823757 3.547857 19 H 5.772947 6.008478 6.383835 4.826727 3.131337 20 H 2.199028 3.296540 2.555382 2.659685 3.686191 21 H 2.115999 2.612412 3.213871 2.539424 3.587237 22 H 2.052146 2.511707 1.010895 5.921613 6.309836 23 H 2.095373 3.182388 1.008298 4.849574 5.446916 16 17 18 19 20 16 H 0.000000 17 H 5.749714 0.000000 18 H 5.862397 1.781214 0.000000 19 H 6.167370 3.529690 3.973672 0.000000 20 H 4.777113 2.831835 2.629404 5.756405 0.000000 21 H 3.166798 3.838701 3.545163 5.842273 1.777595 22 H 6.798604 4.967005 3.372846 6.979526 3.557860 23 H 6.543040 3.822996 2.633015 6.567550 2.290220 21 22 23 21 H 0.000000 22 H 4.052713 0.000000 23 H 3.465384 1.735545 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009760 -0.061026 0.449921 2 6 0 1.316073 -0.442502 0.950729 3 6 0 2.056333 -1.311182 -0.061213 4 8 0 2.963059 -0.938718 -0.767510 5 8 0 1.571455 -2.578784 -0.097048 6 6 0 -0.403863 1.301429 0.816722 7 6 0 0.209344 2.338095 -0.119979 8 8 0 -0.392920 2.949452 -0.969857 9 8 0 1.536624 2.504327 0.107647 10 6 0 -1.045375 -1.050607 0.742314 11 6 0 -2.220087 -0.944537 -0.245141 12 8 0 -2.123714 -1.294120 -1.408111 13 7 0 -3.374423 -0.425004 0.279637 14 1 0 1.262162 -0.964998 1.921805 15 1 0 1.917442 0.457234 1.069125 16 1 0 2.042610 -3.037704 -0.819155 17 1 0 -0.149696 1.551648 1.862423 18 1 0 -1.483299 1.395349 0.692040 19 1 0 1.864058 3.122210 -0.574140 20 1 0 -1.394245 -0.991083 1.792392 21 1 0 -0.612846 -2.039727 0.588397 22 1 0 -4.183587 -0.352872 -0.321993 23 1 0 -3.483904 -0.219287 1.260636 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7730089 0.6764054 0.4219865 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.7258246211 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.283955318 A.U. after 13 cycles Convg = 0.4562D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001575863 RMS 0.000463809 Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.56D+00 RLast= 1.99D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00257 0.00376 0.00399 0.00615 0.01381 Eigenvalues --- 0.01404 0.01850 0.02125 0.02277 0.02738 Eigenvalues --- 0.03147 0.03281 0.03977 0.04010 0.05287 Eigenvalues --- 0.05675 0.06421 0.06538 0.06653 0.06677 Eigenvalues --- 0.09930 0.09986 0.10144 0.13197 0.13331 Eigenvalues --- 0.13372 0.15988 0.15998 0.16007 0.16804 Eigenvalues --- 0.19828 0.20810 0.22912 0.23678 0.24092 Eigenvalues --- 0.24529 0.25008 0.25021 0.26140 0.27578 Eigenvalues --- 0.31103 0.32513 0.33526 0.34261 0.34416 Eigenvalues --- 0.34570 0.34787 0.34988 0.35977 0.36929 Eigenvalues --- 0.37791 0.41661 0.49217 0.60727 0.61654 Eigenvalues --- 0.65345 0.73863 0.76727 0.83067 0.92857 Eigenvalues --- 0.93766 0.94460 1.017911000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.27116 0.58456 -0.48920 -0.02549 -0.25960 DIIS coeff's: -0.10832 0.20901 -0.17774 -0.04156 0.03717 Cosine: 0.587 > 0.000 Length: 1.615 GDIIS step was calculated using 10 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07095447 RMS(Int)= 0.00290488 Iteration 2 RMS(Cart)= 0.00441311 RMS(Int)= 0.00013257 Iteration 3 RMS(Cart)= 0.00001002 RMS(Int)= 0.00013238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013238 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77357 0.00071 -0.00449 0.00360 -0.00089 2.77268 R2 2.76840 0.00154 -0.00181 0.00426 0.00245 2.77085 R3 2.76266 0.00128 -0.00553 0.00230 -0.00323 2.75943 R4 2.88245 -0.00057 -0.00037 -0.00210 -0.00247 2.87998 R5 2.08633 0.00003 0.00024 0.00133 0.00157 2.08789 R6 2.05727 -0.00013 -0.00006 0.00052 0.00046 2.05774 R7 2.28316 0.00008 -0.00211 0.00055 -0.00156 2.28160 R8 2.56558 -0.00039 0.00367 0.00022 0.00389 2.56947 R9 1.84578 -0.00047 -0.00219 0.00001 -0.00218 1.84360 R10 2.88337 -0.00011 -0.00111 -0.00214 -0.00324 2.88013 R11 2.08787 0.00024 -0.00033 0.00107 0.00074 2.08861 R12 2.06106 -0.00018 0.00111 -0.00001 0.00110 2.06215 R13 2.28240 -0.00023 -0.00180 0.00011 -0.00170 2.28071 R14 2.56413 -0.00051 0.00290 -0.00026 0.00264 2.56677 R15 1.84558 -0.00041 -0.00231 -0.00005 -0.00236 1.84323 R16 2.90690 0.00016 0.00039 -0.00176 -0.00137 2.90553 R17 2.09403 0.00026 -0.00083 0.00186 0.00104 2.09507 R18 2.06069 0.00042 0.00093 0.00099 0.00192 2.06262 R19 2.30205 -0.00029 -0.00182 0.00069 -0.00113 2.30092 R20 2.58954 -0.00003 -0.00120 0.00049 -0.00072 2.58883 R21 1.91031 0.00002 -0.00203 0.00080 -0.00122 1.90909 R22 1.90541 0.00001 -0.00208 0.00115 -0.00093 1.90448 A1 1.98155 0.00057 0.00069 -0.00363 -0.00303 1.97853 A2 1.97766 -0.00132 0.00263 -0.00564 -0.00327 1.97439 A3 1.97022 0.00083 -0.00734 -0.00682 -0.01416 1.95606 A4 1.93912 -0.00158 -0.00278 -0.00195 -0.00482 1.93430 A5 1.95953 0.00009 0.00325 -0.00307 0.00001 1.95954 A6 1.89789 0.00103 -0.00335 0.00461 0.00123 1.89912 A7 1.91527 0.00042 -0.00052 0.00230 0.00166 1.91693 A8 1.84912 0.00037 0.00108 -0.00005 0.00102 1.85014 A9 1.89911 -0.00029 0.00278 -0.00164 0.00107 1.90018 A10 2.18521 0.00037 0.00429 -0.00131 0.00284 2.18805 A11 1.95618 -0.00081 -0.00244 0.00148 -0.00111 1.95508 A12 2.14175 0.00044 -0.00151 -0.00005 -0.00171 2.14004 A13 1.86076 -0.00071 -0.00109 -0.00391 -0.00501 1.85576 A14 1.94986 0.00049 0.00054 0.00026 0.00073 1.95059 A15 1.96678 -0.00025 0.00063 -0.00021 0.00045 1.96723 A16 1.89411 0.00024 -0.00371 0.00247 -0.00150 1.89261 A17 1.91210 0.00001 -0.00120 0.00352 0.00242 1.91451 A18 1.84322 -0.00049 0.00445 -0.00275 0.00152 1.84474 A19 1.89270 -0.00002 -0.00015 -0.00362 -0.00378 1.88892 A20 2.18399 -0.00016 0.00521 -0.00214 0.00297 2.18697 A21 1.95344 0.00037 -0.00375 0.00281 -0.00104 1.95240 A22 2.14576 -0.00021 -0.00123 -0.00067 -0.00200 2.14376 A23 1.86330 -0.00049 -0.00125 -0.00158 -0.00283 1.86047 A24 1.94540 0.00112 -0.00599 -0.00226 -0.00837 1.93703 A25 1.95648 -0.00029 -0.00074 -0.00011 -0.00085 1.95563 A26 1.88050 -0.00045 0.00475 -0.00134 0.00331 1.88381 A27 1.94355 -0.00013 -0.00215 0.00579 0.00358 1.94713 A28 1.84922 -0.00036 0.00593 0.00149 0.00720 1.85642 A29 1.88321 0.00004 -0.00045 -0.00381 -0.00427 1.87894 A30 2.13250 -0.00001 0.00234 0.00071 0.00296 2.13546 A31 2.00821 0.00023 -0.00413 -0.00124 -0.00546 2.00276 A32 2.14247 -0.00022 0.00199 0.00058 0.00248 2.14495 A33 2.06396 -0.00009 0.00139 -0.00093 -0.00015 2.06381 A34 2.14291 0.00006 -0.00305 -0.00119 -0.00486 2.13804 A35 2.06867 -0.00001 -0.00019 -0.00022 -0.00103 2.06764 D1 -2.49476 -0.00023 -0.02473 -0.01541 -0.04019 -2.53495 D2 1.63618 0.00032 -0.02400 -0.01472 -0.03878 1.59740 D3 -0.46622 -0.00006 -0.02705 -0.01383 -0.04096 -0.50718 D4 1.51065 -0.00071 -0.01740 0.00311 -0.01421 1.49643 D5 -0.64160 -0.00015 -0.01667 0.00380 -0.01280 -0.65440 D6 -2.74400 -0.00054 -0.01972 0.00470 -0.01498 -2.75898 D7 1.42382 0.00045 0.01231 0.00544 0.01758 1.44140 D8 -0.73779 0.00025 0.01279 0.00074 0.01347 -0.72431 D9 -2.83418 0.00027 0.01527 0.00374 0.01893 -2.81525 D10 -2.57789 -0.00015 0.00962 -0.01243 -0.00277 -2.58066 D11 1.54369 -0.00034 0.01010 -0.01712 -0.00688 1.53682 D12 -0.55270 -0.00032 0.01258 -0.01413 -0.00142 -0.55411 D13 -2.72621 0.00040 -0.02731 -0.02479 -0.05216 -2.77837 D14 1.36503 -0.00008 -0.01910 -0.03062 -0.04975 1.31527 D15 -0.70439 0.00032 -0.02118 -0.02502 -0.04611 -0.75051 D16 1.27354 0.00005 -0.02396 -0.00798 -0.03199 1.24154 D17 -0.91841 -0.00044 -0.01576 -0.01381 -0.02959 -0.94800 D18 -2.98783 -0.00003 -0.01783 -0.00821 -0.02595 -3.01379 D19 1.82375 0.00059 -0.01320 0.00546 -0.00780 1.81594 D20 -1.30834 0.00035 -0.01412 -0.00919 -0.02333 -1.33167 D21 -2.28203 -0.00010 -0.01182 0.00180 -0.00999 -2.29202 D22 0.86907 -0.00034 -0.01274 -0.01285 -0.02553 0.84355 D23 -0.23459 -0.00003 -0.00831 0.00101 -0.00732 -0.24191 D24 2.91652 -0.00026 -0.00923 -0.01364 -0.02286 2.89366 D25 3.05536 0.00020 -0.00417 0.01076 0.00665 3.06201 D26 -0.07700 -0.00003 -0.00490 -0.00345 -0.00841 -0.08541 D27 1.85874 0.00027 0.00617 0.01743 0.02367 1.88241 D28 -1.28209 0.00001 0.00576 0.00530 0.01115 -1.27093 D29 -2.23236 0.00030 0.00662 0.01996 0.02659 -2.20577 D30 0.91000 0.00004 0.00622 0.00783 0.01407 0.92407 D31 -0.19723 0.00001 0.00830 0.01598 0.02418 -0.17305 D32 2.94513 -0.00024 0.00789 0.00385 0.01166 2.95678 D33 3.06222 0.00015 -0.00470 0.00676 0.00209 3.06430 D34 -0.07863 -0.00010 -0.00499 -0.00506 -0.01007 -0.08871 D35 1.25100 -0.00061 -0.07776 -0.03552 -0.11325 1.13775 D36 -1.88643 -0.00063 -0.06125 -0.04962 -0.11086 -1.99729 D37 -2.83309 -0.00022 -0.08508 -0.03296 -0.11805 -2.95114 D38 0.31266 -0.00025 -0.06857 -0.04706 -0.11566 0.19701 D39 -0.78991 -0.00045 -0.08342 -0.03362 -0.11702 -0.90693 D40 2.35584 -0.00048 -0.06691 -0.04772 -0.11463 2.24121 D41 -3.11809 0.00034 0.00969 0.02475 0.03438 -3.08372 D42 -0.11115 -0.00008 -0.01518 0.00426 -0.01089 -0.12204 D43 0.02769 0.00031 0.02626 0.01056 0.03678 0.06447 D44 3.03463 -0.00011 0.00139 -0.00993 -0.00849 3.02615 Item Value Threshold Converged? Maximum Force 0.001576 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.288610 0.001800 NO RMS Displacement 0.070420 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467238 0.000000 3 C 2.462826 1.524019 0.000000 4 O 3.322318 2.431134 1.207370 0.000000 5 O 3.030013 2.392726 1.359704 2.253052 0.000000 6 C 1.466269 2.451302 3.701651 4.360491 4.457818 7 C 2.475836 3.186551 4.124595 4.378688 5.143409 8 O 3.360532 4.273516 5.050640 5.210226 5.999658 9 O 3.008709 3.076354 3.886178 3.879889 5.121950 10 C 1.460230 2.442928 3.196543 4.263352 3.134448 11 C 2.470684 3.767740 4.309634 5.216491 4.177138 12 O 3.015775 4.245035 4.418211 5.139280 4.241837 13 N 3.427519 4.754148 5.529909 6.474876 5.414514 14 H 2.145320 1.104865 2.164690 3.185740 2.593944 15 H 2.090186 1.088907 2.103207 2.535702 3.269585 16 H 3.834448 3.220770 1.883188 2.287676 0.975594 17 H 2.150122 2.630881 4.094077 4.791796 4.874376 18 H 2.086367 3.354861 4.521383 5.242157 5.078699 19 H 3.827510 3.923981 4.512409 4.281517 5.780654 20 H 2.139366 2.862036 3.883488 5.011880 3.801502 21 H 2.074893 2.545304 2.823833 3.949736 2.337001 22 H 4.292590 5.666946 6.348126 7.230448 6.198853 23 H 3.637886 4.834068 5.797002 6.820006 5.693268 6 7 8 9 10 6 C 0.000000 7 C 1.524098 0.000000 8 O 2.430132 1.206898 0.000000 9 O 2.389490 1.358274 2.253645 0.000000 10 C 2.427234 3.706108 4.400956 4.428421 0.000000 11 C 3.034604 4.049160 4.335353 5.080969 1.537541 12 O 3.707155 4.362587 4.452606 5.366167 2.418719 13 N 3.519513 4.611556 4.768175 5.779627 2.450396 14 H 3.003111 4.014042 5.138466 3.914746 2.592117 15 H 2.491522 2.814571 3.975616 2.296012 3.339899 16 H 5.254616 5.772108 6.547147 5.684308 3.974958 17 H 1.105244 2.163274 3.161939 2.619634 2.956213 18 H 1.091245 2.100847 2.523779 3.271468 2.467949 19 H 3.220350 1.884983 2.294173 0.975393 5.244479 20 H 2.676911 4.156948 4.922314 4.850920 1.108663 21 H 3.351693 4.507444 5.235247 5.048909 1.091489 22 H 4.317780 5.227096 5.171792 6.472861 3.381082 23 H 3.582042 4.850201 5.141559 5.954713 2.616282 11 12 13 14 15 11 C 0.000000 12 O 1.217593 0.000000 13 N 1.369949 2.274027 0.000000 14 H 4.102451 4.776233 4.929934 0.000000 15 H 4.555705 5.007378 5.455301 1.784590 0.000000 16 H 4.831071 4.680231 6.126231 3.514286 3.970373 17 H 3.819287 4.656640 4.111390 2.853560 2.484302 18 H 2.562925 3.323988 2.701829 3.801468 3.555864 19 H 5.743250 5.877888 6.452079 4.822326 3.134545 20 H 2.201385 3.308470 2.537310 2.618268 3.672493 21 H 2.121575 2.657169 3.180140 2.579040 3.602002 22 H 2.051191 2.513626 1.010248 5.907780 6.346463 23 H 2.091916 3.180114 1.007807 4.813177 5.505518 16 17 18 19 20 16 H 0.000000 17 H 5.742835 0.000000 18 H 5.870175 1.779573 0.000000 19 H 6.232109 3.532127 3.972469 0.000000 20 H 4.718891 2.815979 2.631227 5.745545 0.000000 21 H 3.136204 3.839215 3.529382 5.841180 1.776090 22 H 6.832100 4.973983 3.407342 7.056576 3.541063 23 H 6.496706 3.906570 2.786336 6.708299 2.255733 21 22 23 21 H 0.000000 22 H 4.019513 0.000000 23 H 3.398788 1.734035 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009322 -0.072583 -0.415646 2 6 0 -1.349862 -0.372501 -0.931194 3 6 0 -2.143058 -1.201852 0.071628 4 8 0 -3.025897 -0.783686 0.781186 5 8 0 -1.748836 -2.503112 0.081948 6 6 0 0.485903 1.247922 -0.816849 7 6 0 -0.047761 2.350849 0.089589 8 8 0 0.600590 2.955133 0.908786 9 8 0 -1.363638 2.599624 -0.137319 10 6 0 0.960442 -1.129119 -0.690527 11 6 0 2.159019 -1.039413 0.268326 12 8 0 2.048765 -1.218132 1.467673 13 7 0 3.352370 -0.735853 -0.332110 14 1 0 -1.317172 -0.892834 -1.905315 15 1 0 -1.897829 0.561107 -1.048780 16 1 0 -2.252469 -2.936601 0.796248 17 1 0 0.255521 1.487975 -1.870824 18 1 0 1.569953 1.262379 -0.692582 19 1 0 -1.640748 3.259496 0.525381 20 1 0 1.285724 -1.130024 -1.750398 21 1 0 0.478379 -2.087923 -0.491382 22 1 0 4.184008 -0.713744 0.241032 23 1 0 3.457339 -0.684706 -1.333130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7730061 0.6727657 0.4204365 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.6476543277 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.284174614 A.U. after 15 cycles Convg = 0.5120D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002883200 RMS 0.000670386 Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 3.21D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00169 0.00354 0.00392 0.00619 0.01380 Eigenvalues --- 0.01401 0.02060 0.02137 0.02340 0.02937 Eigenvalues --- 0.03144 0.03309 0.03988 0.04016 0.05332 Eigenvalues --- 0.05775 0.06369 0.06542 0.06656 0.06661 Eigenvalues --- 0.09888 0.09941 0.10139 0.13205 0.13291 Eigenvalues --- 0.13359 0.15995 0.16005 0.16029 0.16857 Eigenvalues --- 0.19722 0.20646 0.23172 0.23855 0.24172 Eigenvalues --- 0.24665 0.25003 0.25071 0.26687 0.27599 Eigenvalues --- 0.31100 0.32740 0.33515 0.34233 0.34416 Eigenvalues --- 0.34554 0.34793 0.35012 0.35965 0.36781 Eigenvalues --- 0.37792 0.41673 0.53108 0.61134 0.62826 Eigenvalues --- 0.65442 0.73852 0.76726 0.85137 0.92856 Eigenvalues --- 0.94026 0.94487 1.034111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 DIIS coeff's: 1.03676 0.01876 0.32708 -0.12322 -0.00769 DIIS coeff's: -0.21305 -0.05875 0.17358 -0.26242 0.09798 DIIS coeff's: 0.01097 Cosine: 0.521 > 0.000 Length: 1.625 GDIIS step was calculated using 11 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.04338925 RMS(Int)= 0.00089455 Iteration 2 RMS(Cart)= 0.00137481 RMS(Int)= 0.00009269 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00009268 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77268 0.00137 -0.00168 0.00465 0.00297 2.77565 R2 2.77085 0.00191 0.00162 0.00101 0.00263 2.77347 R3 2.75943 0.00234 -0.00129 0.00302 0.00174 2.76117 R4 2.87998 0.00015 -0.00039 0.00004 -0.00035 2.87963 R5 2.08789 -0.00032 -0.00044 0.00032 -0.00012 2.08778 R6 2.05774 -0.00025 -0.00014 -0.00005 -0.00019 2.05755 R7 2.28160 0.00086 -0.00071 0.00067 -0.00004 2.28156 R8 2.56947 -0.00070 0.00276 -0.00119 0.00156 2.57103 R9 1.84360 0.00073 -0.00081 0.00053 -0.00028 1.84333 R10 2.88013 0.00042 -0.00067 -0.00008 -0.00076 2.87937 R11 2.08861 -0.00006 -0.00071 0.00069 -0.00002 2.08859 R12 2.06215 -0.00049 0.00032 -0.00021 0.00011 2.06226 R13 2.28071 0.00089 -0.00047 0.00051 0.00004 2.28075 R14 2.56677 -0.00079 0.00229 -0.00145 0.00084 2.56761 R15 1.84323 0.00073 -0.00088 0.00048 -0.00040 1.84283 R16 2.90553 0.00065 0.00049 -0.00041 0.00007 2.90561 R17 2.09507 0.00004 -0.00070 0.00069 -0.00001 2.09506 R18 2.06262 0.00019 0.00073 0.00002 0.00074 2.06336 R19 2.30092 0.00001 -0.00089 0.00053 -0.00036 2.30055 R20 2.58883 0.00063 -0.00025 0.00040 0.00015 2.58898 R21 1.90909 0.00066 -0.00097 0.00114 0.00017 1.90926 R22 1.90448 0.00052 -0.00101 0.00122 0.00020 1.90468 A1 1.97853 -0.00021 0.00219 -0.00188 0.00045 1.97898 A2 1.97439 -0.00149 0.00040 0.00216 0.00265 1.97704 A3 1.95606 0.00195 0.00136 -0.00266 -0.00118 1.95488 A4 1.93430 -0.00028 -0.00147 0.00185 0.00035 1.93465 A5 1.95954 -0.00007 0.00094 -0.00107 -0.00026 1.95928 A6 1.89912 0.00047 -0.00083 0.00145 0.00068 1.89980 A7 1.91693 -0.00008 -0.00119 0.00049 -0.00082 1.91611 A8 1.85014 0.00009 0.00163 -0.00144 0.00026 1.85040 A9 1.90018 -0.00012 0.00123 -0.00136 -0.00017 1.90001 A10 2.18805 -0.00000 0.00202 -0.00107 0.00086 2.18891 A11 1.95508 -0.00018 -0.00078 0.00068 -0.00020 1.95488 A12 2.14004 0.00019 -0.00103 0.00044 -0.00068 2.13937 A13 1.85576 -0.00012 0.00347 -0.00500 -0.00154 1.85422 A14 1.95059 0.00068 0.00101 0.00077 0.00177 1.95235 A15 1.96723 -0.00047 -0.00076 -0.00171 -0.00244 1.96479 A16 1.89261 0.00060 0.00019 0.00257 0.00267 1.89528 A17 1.91451 -0.00030 -0.00219 0.00082 -0.00132 1.91319 A18 1.84474 -0.00057 0.00293 -0.00166 0.00122 1.84596 A19 1.88892 0.00005 -0.00091 -0.00082 -0.00171 1.88721 A20 2.18697 -0.00058 0.00233 -0.00242 -0.00013 2.18684 A21 1.95240 0.00050 -0.00129 0.00153 0.00020 1.95260 A22 2.14376 0.00008 -0.00089 0.00089 -0.00004 2.14372 A23 1.86047 -0.00014 0.00351 -0.00476 -0.00125 1.85922 A24 1.93703 0.00288 0.00018 0.00123 0.00139 1.93842 A25 1.95563 -0.00071 -0.00007 -0.00172 -0.00178 1.95385 A26 1.88381 -0.00089 0.00043 0.00154 0.00193 1.88574 A27 1.94713 -0.00074 -0.00074 0.00066 -0.00008 1.94705 A28 1.85642 -0.00097 0.00191 -0.00049 0.00137 1.85779 A29 1.87894 0.00032 -0.00153 -0.00120 -0.00273 1.87621 A30 2.13546 -0.00049 0.00080 -0.00046 0.00028 2.13574 A31 2.00276 0.00102 -0.00123 0.00018 -0.00111 2.00165 A32 2.14495 -0.00053 0.00057 0.00031 0.00083 2.14578 A33 2.06381 -0.00023 0.00129 -0.00211 -0.00129 2.06251 A34 2.13804 0.00027 -0.00223 0.00091 -0.00179 2.13626 A35 2.06764 -0.00008 -0.00023 -0.00039 -0.00110 2.06654 D1 -2.53495 0.00025 -0.02320 -0.00464 -0.02780 -2.56275 D2 1.59740 0.00061 -0.02090 -0.00588 -0.02681 1.57059 D3 -0.50718 0.00049 -0.02235 -0.00448 -0.02688 -0.53406 D4 1.49643 -0.00097 -0.02786 -0.00113 -0.02893 1.46751 D5 -0.65440 -0.00061 -0.02556 -0.00237 -0.02794 -0.68234 D6 -2.75898 -0.00074 -0.02702 -0.00097 -0.02801 -2.78699 D7 1.44140 0.00015 -0.00460 0.00416 -0.00046 1.44094 D8 -0.72431 0.00038 -0.00199 0.00379 0.00180 -0.72252 D9 -2.81525 0.00021 -0.00048 0.00414 0.00367 -2.81158 D10 -2.58066 -0.00039 -0.00054 0.00315 0.00259 -2.57806 D11 1.53682 -0.00015 0.00206 0.00277 0.00485 1.54166 D12 -0.55411 -0.00032 0.00358 0.00313 0.00672 -0.54740 D13 -2.77837 0.00055 0.01884 -0.01618 0.00262 -2.77575 D14 1.31527 -0.00015 0.01974 -0.01669 0.00300 1.31828 D15 -0.75051 0.00044 0.02138 -0.01519 0.00617 -0.74433 D16 1.24154 0.00042 0.01376 -0.01307 0.00071 1.24225 D17 -0.94800 -0.00028 0.01466 -0.01359 0.00109 -0.94691 D18 -3.01379 0.00031 0.01630 -0.01209 0.00426 -3.00952 D19 1.81594 0.00011 -0.00818 -0.00438 -0.01264 1.80331 D20 -1.33167 0.00063 -0.00366 0.00557 0.00187 -1.32980 D21 -2.29202 -0.00024 -0.00922 -0.00410 -0.01331 -2.30533 D22 0.84355 0.00028 -0.00470 0.00586 0.00120 0.84475 D23 -0.24191 -0.00037 -0.00755 -0.00624 -0.01379 -0.25570 D24 2.89366 0.00016 -0.00303 0.00371 0.00073 2.89439 D25 3.06201 -0.00003 -0.00487 0.00041 -0.00440 3.05761 D26 -0.08541 0.00047 -0.00035 0.01004 0.00964 -0.07577 D27 1.88241 0.00034 0.00267 0.01338 0.01609 1.89850 D28 -1.27093 0.00062 0.00679 0.01418 0.02102 -1.24991 D29 -2.20577 -0.00000 0.00088 0.01233 0.01321 -2.19256 D30 0.92407 0.00027 0.00500 0.01313 0.01815 0.94222 D31 -0.17305 -0.00040 0.00037 0.01089 0.01121 -0.16184 D32 2.95678 -0.00013 0.00449 0.01169 0.01615 2.97293 D33 3.06430 0.00001 -0.00545 0.00356 -0.00186 3.06244 D34 -0.08871 0.00028 -0.00136 0.00432 0.00293 -0.08577 D35 1.13775 -0.00052 -0.04944 -0.01952 -0.06893 1.06882 D36 -1.99729 -0.00069 -0.04298 -0.02560 -0.06858 -2.06587 D37 -2.95114 0.00018 -0.04993 -0.02034 -0.07027 -3.02141 D38 0.19701 0.00001 -0.04347 -0.02642 -0.06992 0.12709 D39 -0.90693 -0.00041 -0.05106 -0.02172 -0.07277 -0.97971 D40 2.24121 -0.00058 -0.04460 -0.02780 -0.07242 2.16879 D41 -3.08372 0.00028 0.00660 0.01495 0.02150 -3.06222 D42 -0.12204 0.00004 -0.00853 0.00452 -0.00398 -0.12601 D43 0.06447 0.00011 0.01305 0.00884 0.02186 0.08633 D44 3.02615 -0.00013 -0.00208 -0.00159 -0.00362 3.02253 Item Value Threshold Converged? Maximum Force 0.002883 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.184615 0.001800 NO RMS Displacement 0.043474 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468809 0.000000 3 C 2.464251 1.523834 0.000000 4 O 3.319095 2.431474 1.207349 0.000000 5 O 3.030469 2.393079 1.360530 2.253356 0.000000 6 C 1.467659 2.454141 3.712340 4.375358 4.460692 7 C 2.478122 3.190254 4.150714 4.411807 5.166123 8 O 3.368808 4.282537 5.087025 5.252257 6.036502 9 O 2.999985 3.067773 3.900456 3.906541 5.133027 10 C 1.461150 2.447142 3.183662 4.243789 3.114353 11 C 2.472645 3.771569 4.300696 5.194244 4.166470 12 O 2.989248 4.229997 4.405062 5.097886 4.259184 13 N 3.458939 4.777210 5.527665 6.470724 5.382947 14 H 2.146469 1.104803 2.163883 3.188555 2.593687 15 H 2.091970 1.088808 2.103174 2.537970 3.270228 16 H 3.832927 3.220098 1.882760 2.286008 0.975446 17 H 2.149639 2.630648 4.099267 4.808102 4.866260 18 H 2.089557 3.358443 4.529821 5.252648 5.078880 19 H 3.820937 3.918816 4.535106 4.317882 5.802777 20 H 2.138921 2.866399 3.868366 4.996500 3.770095 21 H 2.077392 2.549718 2.803568 3.919693 2.309104 22 H 4.323487 5.689667 6.345487 7.224334 6.166843 23 H 3.684419 4.867044 5.792263 6.821764 5.639870 6 7 8 9 10 6 C 0.000000 7 C 1.523698 0.000000 8 O 2.429706 1.206919 0.000000 9 O 2.389673 1.358720 2.254038 0.000000 10 C 2.428184 3.707209 4.406809 4.421713 0.000000 11 C 3.036923 4.050440 4.342516 5.073318 1.537580 12 O 3.664152 4.305635 4.397590 5.300900 2.418775 13 N 3.578073 4.677967 4.844414 5.835452 2.449631 14 H 2.993289 4.003716 5.133600 3.894404 2.606039 15 H 2.502425 2.816665 3.978390 2.284919 3.347789 16 H 5.259671 5.801030 6.592498 5.702143 3.948733 17 H 1.105233 2.161943 3.157218 2.625814 2.957540 18 H 1.091302 2.101470 2.523784 3.273558 2.469069 19 H 3.219601 1.884377 2.293259 0.975181 5.238338 20 H 2.675254 4.155249 4.921739 4.847400 1.108658 21 H 3.354018 4.511937 5.247077 5.041991 1.091883 22 H 4.378584 5.301041 5.260704 6.535184 3.379630 23 H 3.677828 4.955697 5.256472 6.050186 2.613605 11 12 13 14 15 11 C 0.000000 12 O 1.217401 0.000000 13 N 1.370028 2.274441 0.000000 14 H 4.115484 4.783757 4.947278 0.000000 15 H 4.559456 4.974428 5.496387 1.784348 0.000000 16 H 4.811588 4.690593 6.084527 3.514079 3.970115 17 H 3.823010 4.621155 4.167869 2.833684 2.502376 18 H 2.568036 3.283380 2.773756 3.794469 3.566751 19 H 5.734896 5.807717 6.509792 4.805541 3.122927 20 H 2.201360 3.311867 2.530281 2.628579 3.688354 21 H 2.122932 2.682522 3.156725 2.600722 3.606610 22 H 2.050566 2.513860 1.010337 5.924968 6.387215 23 H 2.091082 3.179683 1.007914 4.831965 5.570827 16 17 18 19 20 16 H 0.000000 17 H 5.738197 0.000000 18 H 5.871581 1.778506 0.000000 19 H 6.263441 3.535992 3.973120 0.000000 20 H 4.683183 2.815687 2.626792 5.741671 0.000000 21 H 3.098973 3.839656 3.532176 5.836217 1.774630 22 H 6.788137 5.033879 3.481823 7.122406 3.535040 23 H 6.432148 4.004971 2.901580 6.806660 2.244624 21 22 23 21 H 0.000000 22 H 3.994940 0.000000 23 H 3.357024 1.733634 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.016431 -0.064244 -0.411434 2 6 0 -1.360496 -0.366694 -0.920760 3 6 0 -2.138299 -1.219376 0.074239 4 8 0 -3.009909 -0.819002 0.807511 5 8 0 -1.731670 -2.517644 0.060296 6 6 0 0.480587 1.253217 -0.825310 7 6 0 -0.047278 2.366157 0.071560 8 8 0 0.608836 2.987143 0.871900 9 8 0 -1.369807 2.598866 -0.135522 10 6 0 0.953838 -1.123817 -0.677598 11 6 0 2.153222 -1.028034 0.279720 12 8 0 2.033042 -1.127709 1.487067 13 7 0 3.359364 -0.814069 -0.333807 14 1 0 -1.331994 -0.870965 -1.903353 15 1 0 -1.917233 0.563873 -1.018689 16 1 0 -2.223364 -2.965175 0.774051 17 1 0 0.244709 1.483444 -1.880249 18 1 0 1.565562 1.268068 -0.708906 19 1 0 -1.640396 3.265993 0.522278 20 1 0 1.278362 -1.131766 -1.737666 21 1 0 0.472073 -2.082397 -0.474531 22 1 0 4.191979 -0.812186 0.238495 23 1 0 3.466377 -0.832647 -1.335852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7672278 0.6750659 0.4196866 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.3119594060 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.284337945 A.U. after 12 cycles Convg = 0.7031D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002185019 RMS 0.000489474 Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.46D+00 RLast= 1.95D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00104 0.00339 0.00411 0.00636 0.01379 Eigenvalues --- 0.01396 0.01916 0.02141 0.02452 0.03133 Eigenvalues --- 0.03332 0.03483 0.03981 0.04007 0.05408 Eigenvalues --- 0.05746 0.06428 0.06541 0.06644 0.06681 Eigenvalues --- 0.09914 0.09965 0.10128 0.13206 0.13277 Eigenvalues --- 0.13346 0.15995 0.16006 0.16039 0.16984 Eigenvalues --- 0.19741 0.20655 0.23264 0.23862 0.24218 Eigenvalues --- 0.24594 0.24986 0.25050 0.26733 0.27773 Eigenvalues --- 0.30496 0.32634 0.33671 0.34293 0.34437 Eigenvalues --- 0.34640 0.34794 0.35014 0.35976 0.36939 Eigenvalues --- 0.37961 0.39853 0.42778 0.60937 0.61951 Eigenvalues --- 0.65422 0.73883 0.76721 0.84353 0.92856 Eigenvalues --- 0.93781 0.94361 1.026031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.700 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.93757 -0.93757 Cosine: 0.982 > 0.970 Length: 1.018 GDIIS step was calculated using 2 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.11367920 RMS(Int)= 0.00685454 Iteration 2 RMS(Cart)= 0.01100235 RMS(Int)= 0.00014598 Iteration 3 RMS(Cart)= 0.00008565 RMS(Int)= 0.00013650 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013650 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77565 0.00007 0.00278 -0.00311 -0.00033 2.77531 R2 2.77347 0.00082 0.00246 0.00083 0.00330 2.77677 R3 2.76117 0.00085 0.00163 -0.00323 -0.00160 2.75957 R4 2.87963 0.00035 -0.00033 -0.00134 -0.00166 2.87796 R5 2.08778 -0.00009 -0.00011 0.00032 0.00021 2.08799 R6 2.05755 -0.00030 -0.00018 -0.00049 -0.00066 2.05688 R7 2.28156 0.00058 -0.00004 -0.00016 -0.00019 2.28136 R8 2.57103 -0.00091 0.00146 0.00120 0.00267 2.57369 R9 1.84333 0.00093 -0.00026 -0.00026 -0.00053 1.84280 R10 2.87937 0.00061 -0.00071 -0.00090 -0.00161 2.87776 R11 2.08859 0.00001 -0.00002 -0.00015 -0.00017 2.08841 R12 2.06226 -0.00044 0.00010 -0.00028 -0.00018 2.06208 R13 2.28075 0.00071 0.00004 0.00018 0.00022 2.28096 R14 2.56761 -0.00101 0.00079 -0.00021 0.00058 2.56818 R15 1.84283 0.00094 -0.00038 -0.00039 -0.00077 1.84206 R16 2.90561 0.00051 0.00007 -0.00040 -0.00033 2.90528 R17 2.09506 -0.00000 -0.00001 -0.00053 -0.00054 2.09453 R18 2.06336 0.00000 0.00070 0.00176 0.00246 2.06582 R19 2.30055 0.00014 -0.00034 -0.00046 -0.00080 2.29975 R20 2.58898 0.00053 0.00014 -0.00024 -0.00010 2.58888 R21 1.90926 0.00058 0.00016 -0.00003 0.00013 1.90939 R22 1.90468 0.00048 0.00019 0.00006 0.00025 1.90493 A1 1.97898 -0.00015 0.00042 -0.00144 -0.00102 1.97796 A2 1.97704 -0.00111 0.00248 -0.00349 -0.00102 1.97602 A3 1.95488 0.00131 -0.00111 -0.00276 -0.00387 1.95100 A4 1.93465 0.00003 0.00033 -0.00369 -0.00336 1.93129 A5 1.95928 -0.00007 -0.00025 0.00040 0.00015 1.95943 A6 1.89980 0.00006 0.00064 -0.00170 -0.00106 1.89874 A7 1.91611 0.00006 -0.00077 0.00173 0.00096 1.91707 A8 1.85040 -0.00004 0.00025 0.00238 0.00262 1.85302 A9 1.90001 -0.00003 -0.00016 0.00104 0.00088 1.90089 A10 2.18891 -0.00028 0.00080 0.00092 0.00165 2.19056 A11 1.95488 0.00041 -0.00018 0.00079 0.00054 1.95542 A12 2.13937 -0.00012 -0.00063 -0.00148 -0.00219 2.13718 A13 1.85422 -0.00001 -0.00144 -0.00117 -0.00261 1.85161 A14 1.95235 0.00080 0.00166 0.00481 0.00646 1.95881 A15 1.96479 -0.00034 -0.00229 -0.00222 -0.00450 1.96029 A16 1.89528 0.00022 0.00250 0.00114 0.00362 1.89890 A17 1.91319 -0.00026 -0.00124 -0.00068 -0.00191 1.91127 A18 1.84596 -0.00056 0.00114 -0.00043 0.00068 1.84664 A19 1.88721 0.00011 -0.00161 -0.00275 -0.00435 1.88286 A20 2.18684 -0.00056 -0.00012 -0.00094 -0.00108 2.18576 A21 1.95260 0.00072 0.00019 0.00263 0.00280 1.95541 A22 2.14372 -0.00016 -0.00004 -0.00179 -0.00185 2.14187 A23 1.85922 -0.00001 -0.00117 -0.00032 -0.00149 1.85773 A24 1.93842 0.00219 0.00130 0.00345 0.00474 1.94316 A25 1.95385 -0.00042 -0.00167 -0.00022 -0.00189 1.95196 A26 1.88574 -0.00078 0.00181 -0.00071 0.00108 1.88681 A27 1.94705 -0.00068 -0.00007 -0.00102 -0.00109 1.94596 A28 1.85779 -0.00069 0.00128 0.00233 0.00360 1.86139 A29 1.87621 0.00028 -0.00256 -0.00397 -0.00652 1.86969 A30 2.13574 -0.00029 0.00026 0.00121 0.00145 2.13719 A31 2.00165 0.00087 -0.00104 -0.00081 -0.00188 1.99977 A32 2.14578 -0.00057 0.00077 -0.00032 0.00043 2.14621 A33 2.06251 -0.00025 -0.00121 -0.00340 -0.00538 2.05713 A34 2.13626 0.00032 -0.00167 -0.00189 -0.00434 2.13192 A35 2.06654 -0.00010 -0.00103 -0.00269 -0.00452 2.06202 D1 -2.56275 0.00042 -0.02607 -0.02344 -0.04951 -2.61226 D2 1.57059 0.00037 -0.02513 -0.02325 -0.04839 1.52221 D3 -0.53406 0.00042 -0.02520 -0.02367 -0.04887 -0.58293 D4 1.46751 -0.00030 -0.02712 -0.01507 -0.04219 1.42531 D5 -0.68234 -0.00035 -0.02619 -0.01488 -0.04107 -0.72341 D6 -2.78699 -0.00030 -0.02626 -0.01529 -0.04155 -2.82855 D7 1.44094 0.00035 -0.00043 0.04040 0.03995 1.48089 D8 -0.72252 0.00033 0.00168 0.03928 0.04097 -0.68155 D9 -2.81158 0.00026 0.00344 0.04334 0.04679 -2.76479 D10 -2.57806 -0.00016 0.00243 0.03175 0.03417 -2.54389 D11 1.54166 -0.00018 0.00454 0.03063 0.03518 1.57685 D12 -0.54740 -0.00025 0.00630 0.03469 0.04100 -0.50639 D13 -2.77575 0.00034 0.00246 -0.00300 -0.00055 -2.77630 D14 1.31828 -0.00013 0.00282 -0.00414 -0.00132 1.31696 D15 -0.74433 0.00025 0.00579 0.00130 0.00710 -0.73724 D16 1.24225 0.00035 0.00066 0.00457 0.00522 1.24747 D17 -0.94691 -0.00012 0.00102 0.00343 0.00446 -0.94245 D18 -3.00952 0.00027 0.00399 0.00888 0.01287 -2.99665 D19 1.80331 0.00025 -0.01185 0.00903 -0.00281 1.80049 D20 -1.32980 -0.00007 0.00176 -0.02116 -0.01941 -1.34920 D21 -2.30533 0.00022 -0.01248 0.00819 -0.00429 -2.30962 D22 0.84475 -0.00009 0.00113 -0.02200 -0.02088 0.82387 D23 -0.25570 0.00019 -0.01293 0.01162 -0.00130 -0.25700 D24 2.89439 -0.00013 0.00068 -0.01858 -0.01790 2.87649 D25 3.05761 0.00037 -0.00413 0.02163 0.01749 3.07510 D26 -0.07577 0.00007 0.00904 -0.00758 0.00147 -0.07430 D27 1.89850 0.00029 0.01508 0.04356 0.05865 1.95715 D28 -1.24991 0.00020 0.01971 0.02777 0.04748 -1.20243 D29 -2.19256 0.00024 0.01238 0.04366 0.05604 -2.13652 D30 0.94222 0.00015 0.01701 0.02786 0.04487 0.98709 D31 -0.16184 -0.00007 0.01051 0.03988 0.05039 -0.11146 D32 2.97293 -0.00015 0.01514 0.02408 0.03922 3.01215 D33 3.06244 0.00020 -0.00174 0.01073 0.00898 3.07142 D34 -0.08577 0.00011 0.00275 -0.00461 -0.00185 -0.08763 D35 1.06882 -0.00038 -0.06463 -0.12712 -0.19174 0.87708 D36 -2.06587 -0.00066 -0.06430 -0.14085 -0.20514 -2.27100 D37 -3.02141 0.00023 -0.06588 -0.12555 -0.19143 3.07034 D38 0.12709 -0.00005 -0.06555 -0.13928 -0.20483 -0.07774 D39 -0.97971 -0.00020 -0.06823 -0.12947 -0.19771 -1.17741 D40 2.16879 -0.00048 -0.06790 -0.14320 -0.21111 1.95769 D41 -3.06222 0.00026 0.02015 0.04503 0.06509 -2.99713 D42 -0.12601 0.00010 -0.00373 -0.00058 -0.00422 -0.13023 D43 0.08633 -0.00002 0.02049 0.03120 0.05161 0.13793 D44 3.02253 -0.00018 -0.00339 -0.01441 -0.01770 3.00483 Item Value Threshold Converged? Maximum Force 0.002185 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.544093 0.001800 NO RMS Displacement 0.116453 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468633 0.000000 3 C 2.460520 1.522953 0.000000 4 O 3.314954 2.431600 1.207246 0.000000 5 O 3.038484 2.393902 1.361940 2.253180 0.000000 6 C 1.469405 2.454628 3.723837 4.401566 4.469090 7 C 2.484238 3.219675 4.211010 4.496830 5.223509 8 O 3.396201 4.332044 5.189747 5.391498 6.140505 9 O 2.984016 3.085834 3.936175 3.960000 5.166080 10 C 1.460302 2.445463 3.153022 4.209373 3.087641 11 C 2.475822 3.773033 4.279893 5.164282 4.160934 12 O 2.919962 4.192096 4.392217 5.051740 4.340540 13 N 3.542328 4.825002 5.506454 6.462527 5.300690 14 H 2.146507 1.104914 2.163896 3.190184 2.587325 15 H 2.090788 1.088456 2.104143 2.541387 3.270456 16 H 3.842459 3.219673 1.882014 2.282602 0.975168 17 H 2.147961 2.612749 4.088017 4.813007 4.845467 18 H 2.093631 3.353958 4.538023 5.280246 5.081507 19 H 3.815078 3.955946 4.606832 4.419117 5.871636 20 H 2.136631 2.862346 3.831907 4.963481 3.716847 21 H 2.078411 2.546472 2.757908 3.864031 2.267028 22 H 4.401970 5.733097 6.315142 7.205392 6.073624 23 H 3.804723 4.934197 5.752576 6.807112 5.488330 6 7 8 9 10 6 C 0.000000 7 C 1.522843 0.000000 8 O 2.428354 1.207033 0.000000 9 O 2.391446 1.359025 2.253278 0.000000 10 C 2.425753 3.698820 4.408919 4.405077 0.000000 11 C 3.041360 4.030991 4.334842 5.036588 1.537408 12 O 3.542172 4.123415 4.222487 5.100249 2.419206 13 N 3.746701 4.840700 5.021536 5.974419 2.447973 14 H 2.971370 4.009251 5.148965 3.908544 2.618355 15 H 2.515198 2.855973 4.030979 2.317973 3.351096 16 H 5.277284 5.874566 6.724998 5.742823 3.918600 17 H 1.105142 2.159721 3.139625 2.644670 2.968245 18 H 1.091206 2.101178 2.519775 3.277377 2.457565 19 H 3.219822 1.883342 2.290359 0.974774 5.223653 20 H 2.667648 4.144682 4.904094 4.850004 1.108375 21 H 3.353790 4.513807 5.269647 5.026593 1.093185 22 H 4.553255 5.478043 5.465378 6.680816 3.373888 23 H 3.942900 5.222048 5.533177 6.296603 2.607351 11 12 13 14 15 11 C 0.000000 12 O 1.216976 0.000000 13 N 1.369975 2.274291 0.000000 14 H 4.127717 4.784031 4.973675 0.000000 15 H 4.560761 4.894454 5.589936 1.784713 0.000000 16 H 4.803502 4.784891 5.988591 3.506044 3.968632 17 H 3.844553 4.525901 4.354560 2.788158 2.501909 18 H 2.578753 3.171017 2.977467 3.759969 3.577181 19 H 5.693157 5.592461 6.645946 4.834675 3.171738 20 H 2.200206 3.312555 2.524051 2.630730 3.701446 21 H 2.126446 2.755943 3.080965 2.623416 3.603110 22 H 2.047365 2.511190 1.010404 5.948004 6.478865 23 H 2.088721 3.177316 1.008045 4.862666 5.715631 16 17 18 19 20 16 H 0.000000 17 H 5.724140 0.000000 18 H 5.887569 1.775548 0.000000 19 H 6.347292 3.546703 3.973214 0.000000 20 H 4.627434 2.829366 2.592526 5.741251 0.000000 21 H 3.047915 3.843637 3.526066 5.828868 1.771192 22 H 6.676627 5.230383 3.699589 7.267063 3.530921 23 H 6.257638 4.307888 3.210121 7.052014 2.241319 21 22 23 21 H 0.000000 22 H 3.912659 0.000000 23 H 3.225596 1.731464 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041395 -0.049619 -0.403097 2 6 0 -1.392617 -0.337925 -0.901055 3 6 0 -2.160142 -1.197282 0.094836 4 8 0 -3.017959 -0.802298 0.846887 5 8 0 -1.776805 -2.503205 0.044847 6 6 0 0.484527 1.243228 -0.862556 7 6 0 0.033503 2.396528 0.023743 8 8 0 0.754690 3.047880 0.739675 9 8 0 -1.298610 2.638839 -0.093334 10 6 0 0.904621 -1.135800 -0.643403 11 6 0 2.111947 -1.045901 0.304175 12 8 0 1.989037 -0.916396 1.507982 13 7 0 3.330579 -1.131407 -0.315870 14 1 0 -1.378095 -0.831687 -1.889399 15 1 0 -1.943404 0.597392 -0.982006 16 1 0 -2.272051 -2.957475 0.751474 17 1 0 0.214058 1.457055 -1.912538 18 1 0 1.573430 1.224190 -0.794302 19 1 0 -1.508939 3.340547 0.549747 20 1 0 1.223152 -1.178021 -1.704181 21 1 0 0.401241 -2.080274 -0.420623 22 1 0 4.152653 -1.206595 0.266761 23 1 0 3.419810 -1.353598 -1.295065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7553609 0.6798475 0.4165538 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.5756174955 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.284574317 A.U. after 14 cycles Convg = 0.9396D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002261262 RMS 0.000540279 Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 5.36D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00382 0.00437 0.00658 0.01369 Eigenvalues --- 0.01404 0.01917 0.02144 0.02475 0.03187 Eigenvalues --- 0.03435 0.03813 0.03966 0.04004 0.05407 Eigenvalues --- 0.05744 0.06435 0.06556 0.06618 0.06692 Eigenvalues --- 0.09926 0.10072 0.10178 0.13188 0.13306 Eigenvalues --- 0.13430 0.15993 0.16001 0.16025 0.16970 Eigenvalues --- 0.19631 0.20638 0.22558 0.23833 0.24256 Eigenvalues --- 0.24440 0.24984 0.25317 0.26278 0.28514 Eigenvalues --- 0.30683 0.32609 0.34090 0.34329 0.34451 Eigenvalues --- 0.34632 0.34790 0.35058 0.36327 0.37011 Eigenvalues --- 0.37966 0.41166 0.45101 0.60899 0.61873 Eigenvalues --- 0.65429 0.73896 0.76722 0.83645 0.92867 Eigenvalues --- 0.93812 0.94486 1.023301000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.674 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.02623 -0.02623 Cosine: 0.999 > 0.970 Length: 1.010 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.08361382 RMS(Int)= 0.00391767 Iteration 2 RMS(Cart)= 0.00613027 RMS(Int)= 0.00005377 Iteration 3 RMS(Cart)= 0.00001991 RMS(Int)= 0.00005151 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005151 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77531 0.00035 -0.00001 -0.00007 -0.00008 2.77523 R2 2.77677 -0.00055 0.00009 0.00104 0.00113 2.77790 R3 2.75957 -0.00007 -0.00004 -0.00287 -0.00291 2.75666 R4 2.87796 0.00103 -0.00004 0.00020 0.00015 2.87812 R5 2.08799 0.00010 0.00001 0.00008 0.00008 2.08807 R6 2.05688 0.00011 -0.00002 -0.00036 -0.00038 2.05650 R7 2.28136 0.00022 -0.00001 0.00010 0.00009 2.28146 R8 2.57369 -0.00099 0.00007 0.00093 0.00100 2.57469 R9 1.84280 0.00128 -0.00001 0.00092 0.00091 1.84371 R10 2.87776 0.00042 -0.00004 0.00011 0.00007 2.87782 R11 2.08841 -0.00005 -0.00000 -0.00000 -0.00001 2.08841 R12 2.06208 -0.00026 -0.00000 -0.00054 -0.00055 2.06153 R13 2.28096 0.00064 0.00001 0.00053 0.00054 2.28150 R14 2.56818 -0.00136 0.00002 -0.00079 -0.00078 2.56741 R15 1.84206 0.00122 -0.00002 0.00079 0.00077 1.84283 R16 2.90528 0.00024 -0.00001 0.00032 0.00031 2.90559 R17 2.09453 0.00017 -0.00001 0.00006 0.00005 2.09458 R18 2.06582 -0.00041 0.00006 0.00142 0.00149 2.06731 R19 2.29975 0.00059 -0.00002 -0.00008 -0.00010 2.29965 R20 2.58888 0.00056 -0.00000 0.00056 0.00056 2.58943 R21 1.90939 0.00053 0.00000 0.00069 0.00069 1.91008 R22 1.90493 0.00065 0.00001 0.00104 0.00105 1.90598 A1 1.97796 -0.00108 -0.00003 0.00152 0.00149 1.97944 A2 1.97602 0.00062 -0.00003 0.00113 0.00109 1.97710 A3 1.95100 0.00057 -0.00010 0.00322 0.00311 1.95412 A4 1.93129 0.00226 -0.00009 0.00219 0.00210 1.93339 A5 1.95943 -0.00032 0.00000 0.00120 0.00120 1.96063 A6 1.89874 -0.00076 -0.00003 -0.00067 -0.00070 1.89804 A7 1.91707 -0.00055 0.00003 -0.00093 -0.00091 1.91616 A8 1.85302 -0.00099 0.00007 -0.00225 -0.00218 1.85084 A9 1.90089 0.00029 0.00002 0.00025 0.00027 1.90116 A10 2.19056 -0.00059 0.00004 0.00032 0.00035 2.19091 A11 1.95542 0.00108 0.00001 0.00077 0.00077 1.95619 A12 2.13718 -0.00048 -0.00006 -0.00102 -0.00109 2.13608 A13 1.85161 0.00008 -0.00007 -0.00202 -0.00209 1.84952 A14 1.95881 -0.00028 0.00017 0.00425 0.00441 1.96322 A15 1.96029 0.00008 -0.00012 -0.00236 -0.00247 1.95782 A16 1.89890 0.00040 0.00010 0.00411 0.00420 1.90311 A17 1.91127 -0.00021 -0.00005 -0.00377 -0.00382 1.90745 A18 1.84664 -0.00007 0.00002 -0.00151 -0.00151 1.84513 A19 1.88286 0.00010 -0.00011 -0.00075 -0.00087 1.88199 A20 2.18576 -0.00013 -0.00003 -0.00095 -0.00098 2.18477 A21 1.95541 -0.00046 0.00007 0.00040 0.00047 1.95588 A22 2.14187 0.00059 -0.00005 0.00048 0.00043 2.14231 A23 1.85773 -0.00000 -0.00004 -0.00101 -0.00105 1.85668 A24 1.94316 0.00135 0.00012 0.00799 0.00811 1.95127 A25 1.95196 0.00012 -0.00005 0.00290 0.00285 1.95482 A26 1.88681 -0.00032 0.00003 -0.00125 -0.00122 1.88559 A27 1.94596 -0.00089 -0.00003 -0.00547 -0.00551 1.94045 A28 1.86139 -0.00056 0.00009 -0.00108 -0.00100 1.86039 A29 1.86969 0.00023 -0.00017 -0.00367 -0.00385 1.86583 A30 2.13719 0.00054 0.00004 0.00375 0.00378 2.14097 A31 1.99977 -0.00022 -0.00005 -0.00325 -0.00330 1.99647 A32 2.14621 -0.00032 0.00001 -0.00054 -0.00054 2.14566 A33 2.05713 -0.00017 -0.00014 -0.00462 -0.00505 2.05208 A34 2.13192 0.00026 -0.00011 -0.00181 -0.00221 2.12971 A35 2.06202 -0.00005 -0.00012 -0.00340 -0.00383 2.05820 D1 -2.61226 0.00086 -0.00130 0.01403 0.01273 -2.59952 D2 1.52221 0.00014 -0.00127 0.01278 0.01150 1.53371 D3 -0.58293 0.00050 -0.00128 0.01215 0.01087 -0.57206 D4 1.42531 0.00048 -0.00111 0.00712 0.00601 1.43132 D5 -0.72341 -0.00024 -0.00108 0.00586 0.00479 -0.71862 D6 -2.82855 0.00011 -0.00109 0.00524 0.00415 -2.82440 D7 1.48089 -0.00051 0.00105 -0.01198 -0.01094 1.46995 D8 -0.68155 -0.00007 0.00107 -0.00843 -0.00736 -0.68891 D9 -2.76479 -0.00051 0.00123 -0.00875 -0.00751 -2.77231 D10 -2.54389 -0.00009 0.00090 -0.00622 -0.00533 -2.54923 D11 1.57685 0.00035 0.00092 -0.00268 -0.00175 1.57509 D12 -0.50639 -0.00009 0.00108 -0.00299 -0.00191 -0.50830 D13 -2.77630 -0.00021 -0.00001 -0.01961 -0.01962 -2.79592 D14 1.31696 -0.00017 -0.00003 -0.02076 -0.02081 1.29615 D15 -0.73724 -0.00033 0.00019 -0.01717 -0.01698 -0.75422 D16 1.24747 0.00026 0.00014 -0.02557 -0.02542 1.22205 D17 -0.94245 0.00030 0.00012 -0.02672 -0.02661 -0.96907 D18 -2.99665 0.00015 0.00034 -0.02312 -0.02278 -3.01944 D19 1.80049 -0.00046 -0.00007 -0.00754 -0.00762 1.79287 D20 -1.34920 -0.00018 -0.00051 0.00261 0.00210 -1.34710 D21 -2.30962 0.00032 -0.00011 -0.00515 -0.00526 -2.31489 D22 0.82387 0.00060 -0.00055 0.00501 0.00446 0.82832 D23 -0.25700 -0.00018 -0.00003 -0.00659 -0.00663 -0.26363 D24 2.87649 0.00010 -0.00047 0.00356 0.00309 2.87958 D25 3.07510 0.00003 0.00046 0.00427 0.00473 3.07983 D26 -0.07430 0.00031 0.00004 0.01407 0.01411 -0.06020 D27 1.95715 0.00027 0.00154 0.05052 0.05206 2.00921 D28 -1.20243 0.00056 0.00125 0.04650 0.04775 -1.15468 D29 -2.13652 0.00001 0.00147 0.04769 0.04916 -2.08736 D30 0.98709 0.00030 0.00118 0.04367 0.04484 1.03193 D31 -0.11146 -0.00001 0.00132 0.04417 0.04549 -0.06597 D32 3.01215 0.00027 0.00103 0.04014 0.04118 3.05333 D33 3.07142 -0.00001 0.00024 0.00599 0.00623 3.07765 D34 -0.08763 0.00026 -0.00005 0.00207 0.00202 -0.08561 D35 0.87708 -0.00032 -0.00503 -0.14323 -0.14824 0.72884 D36 -2.27100 -0.00037 -0.00538 -0.14987 -0.15525 -2.42626 D37 3.07034 0.00019 -0.00502 -0.13746 -0.14249 2.92785 D38 -0.07774 0.00015 -0.00537 -0.14411 -0.14950 -0.22725 D39 -1.17741 -0.00033 -0.00519 -0.14541 -0.15059 -1.32801 D40 1.95769 -0.00038 -0.00554 -0.15206 -0.15760 1.80008 D41 -2.99713 -0.00012 0.00171 0.03826 0.03992 -2.95721 D42 -0.13023 0.00004 -0.00011 -0.00346 -0.00354 -0.13377 D43 0.13793 -0.00016 0.00135 0.03159 0.03291 0.17084 D44 3.00483 0.00000 -0.00046 -0.01013 -0.01055 2.99428 Item Value Threshold Converged? Maximum Force 0.002261 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.423355 0.001800 NO RMS Displacement 0.083232 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468591 0.000000 3 C 2.462338 1.523035 0.000000 4 O 3.314057 2.431931 1.207294 0.000000 5 O 3.040401 2.395018 1.362468 2.253016 0.000000 6 C 1.470003 2.456290 3.723162 4.394726 4.472032 7 C 2.488436 3.219114 4.205365 4.482739 5.221023 8 O 3.418840 4.345821 5.208844 5.403364 6.164642 9 O 2.963747 3.060061 3.888727 3.899371 5.122337 10 C 1.458760 2.445018 3.158610 4.212440 3.095581 11 C 2.481526 3.780857 4.302173 5.186394 4.184318 12 O 2.881054 4.188285 4.445456 5.098469 4.436307 13 N 3.597310 4.850845 5.506888 6.473122 5.256124 14 H 2.147343 1.104958 2.163333 3.191132 2.589334 15 H 2.090095 1.088254 2.102418 2.540226 3.270396 16 H 3.846313 3.220157 1.881399 2.279812 0.975648 17 H 2.146753 2.615056 4.088831 4.808855 4.851441 18 H 2.096977 3.358166 4.541309 5.275660 5.089965 19 H 3.804997 3.940655 4.571952 4.370157 5.838301 20 H 2.137305 2.854520 3.826596 4.957827 3.712132 21 H 2.076770 2.551639 2.766072 3.868522 2.277697 22 H 4.450117 5.754454 6.308513 7.208450 6.019483 23 H 3.878984 4.961760 5.723136 6.790904 5.385747 6 7 8 9 10 6 C 0.000000 7 C 1.522879 0.000000 8 O 2.428022 1.207317 0.000000 9 O 2.391524 1.358614 2.253421 0.000000 10 C 2.427528 3.703843 4.434013 4.386920 0.000000 11 C 3.036535 4.040058 4.370329 5.024794 1.537572 12 O 3.430267 4.005101 4.115689 4.981069 2.421774 13 N 3.864590 4.986658 5.209833 6.083325 2.445768 14 H 2.979267 4.013166 5.161278 3.896140 2.618182 15 H 2.513205 2.851458 4.034796 2.295437 3.349204 16 H 5.279779 5.870380 6.751605 5.691001 3.930900 17 H 1.105138 2.156938 3.123002 2.660315 2.967754 18 H 1.090916 2.099854 2.515671 3.278022 2.465786 19 H 3.219909 1.882573 2.289579 0.975183 5.213557 20 H 2.683917 4.161696 4.934922 4.848746 1.108402 21 H 3.356410 4.514972 5.292781 4.999497 1.093973 22 H 4.665595 5.627200 5.666912 6.791803 3.368485 23 H 4.131876 5.434584 5.789580 6.464464 2.601989 11 12 13 14 15 11 C 0.000000 12 O 1.216925 0.000000 13 N 1.370270 2.274177 0.000000 14 H 4.130148 4.787572 4.977437 0.000000 15 H 4.566566 4.864302 5.641432 1.784758 0.000000 16 H 4.836838 4.906730 5.943348 3.506604 3.966642 17 H 3.832534 4.420450 4.458302 2.798181 2.499747 18 H 2.570626 3.029721 3.131730 3.771442 3.576042 19 H 5.691339 5.478046 6.769893 4.827983 3.159365 20 H 2.196391 3.304608 2.526186 2.619221 3.694567 21 H 2.126403 2.813619 3.014555 2.633241 3.606968 22 H 2.044900 2.508308 1.010772 5.948873 6.527634 23 H 2.088212 3.176543 1.008601 4.862882 5.785981 16 17 18 19 20 16 H 0.000000 17 H 5.728885 0.000000 18 H 5.896424 1.774749 0.000000 19 H 6.305723 3.555640 3.972014 0.000000 20 H 4.626603 2.840580 2.623290 5.745308 0.000000 21 H 3.061205 3.850269 3.532900 5.809889 1.769321 22 H 6.619422 5.332047 3.844755 7.396326 3.534748 23 H 6.144672 4.496032 3.460100 7.234510 2.257482 21 22 23 21 H 0.000000 22 H 3.843007 0.000000 23 H 3.114142 1.730268 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.033295 -0.057042 -0.400082 2 6 0 -1.344742 -0.488976 -0.900379 3 6 0 -2.032875 -1.401946 0.105900 4 8 0 -2.927967 -1.078824 0.848841 5 8 0 -1.520059 -2.664074 0.086700 6 6 0 0.358633 1.280428 -0.867493 7 6 0 -0.223112 2.392468 -0.004881 8 8 0 0.421170 3.157688 0.671102 9 8 0 -1.577158 2.454642 -0.097218 10 6 0 1.020255 -1.041951 -0.619093 11 6 0 2.223152 -0.807388 0.309425 12 8 0 2.098975 -0.511667 1.483322 13 7 0 3.443078 -0.975565 -0.291521 14 1 0 -1.274315 -0.996856 -1.879169 15 1 0 -1.985706 0.384680 -1.001307 16 1 0 -1.979689 -3.151388 0.796034 17 1 0 0.078318 1.452289 -1.922584 18 1 0 1.442011 1.381552 -0.788974 19 1 0 -1.863802 3.147497 0.526296 20 1 0 1.335954 -1.083215 -1.680784 21 1 0 0.619357 -2.028331 -0.367870 22 1 0 4.259394 -0.995302 0.304213 23 1 0 3.532427 -1.340608 -1.227489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7544573 0.6792737 0.4138745 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.3509697668 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.284839522 A.U. after 13 cycles Convg = 0.5001D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001401333 RMS 0.000437592 Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.47D+00 RLast= 3.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00000 0.00380 0.00447 0.00545 0.01274 Eigenvalues --- 0.01414 0.01981 0.02269 0.02466 0.03191 Eigenvalues --- 0.03485 0.03959 0.03991 0.04412 0.05357 Eigenvalues --- 0.06387 0.06482 0.06567 0.06653 0.07591 Eigenvalues --- 0.09813 0.09961 0.10562 0.13209 0.13315 Eigenvalues --- 0.13729 0.15991 0.16012 0.16114 0.16851 Eigenvalues --- 0.19733 0.20598 0.21155 0.23575 0.24355 Eigenvalues --- 0.24516 0.25005 0.25257 0.26974 0.30149 Eigenvalues --- 0.31945 0.33335 0.34170 0.34336 0.34572 Eigenvalues --- 0.34615 0.34791 0.35251 0.36796 0.37250 Eigenvalues --- 0.38427 0.42448 0.59888 0.61454 0.65284 Eigenvalues --- 0.73539 0.76718 0.79573 0.90642 0.92982 Eigenvalues --- 0.94251 0.99762 2.191661000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.968 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.53172 -0.53172 Cosine: 0.968 > 0.500 Length: 1.253 GDIIS step was calculated using 2 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.13407955 RMS(Int)= 0.03757538 Iteration 2 RMS(Cart)= 0.07575938 RMS(Int)= 0.00336361 Iteration 3 RMS(Cart)= 0.00531537 RMS(Int)= 0.00021691 Iteration 4 RMS(Cart)= 0.00001384 RMS(Int)= 0.00021663 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77523 -0.00013 -0.00004 -0.00102 -0.00107 2.77417 R2 2.77790 -0.00121 0.00060 -0.00255 -0.00195 2.77596 R3 2.75666 -0.00091 -0.00155 -0.00883 -0.01038 2.74628 R4 2.87812 0.00092 0.00008 0.00229 0.00238 2.88050 R5 2.08807 0.00012 0.00004 0.00000 0.00004 2.08811 R6 2.05650 0.00005 -0.00020 -0.00063 -0.00083 2.05567 R7 2.28146 0.00012 0.00005 0.00072 0.00076 2.28222 R8 2.57469 -0.00101 0.00053 -0.00062 -0.00009 2.57461 R9 1.84371 0.00089 0.00048 0.00299 0.00348 1.84719 R10 2.87782 0.00053 0.00004 0.00222 0.00226 2.88008 R11 2.08841 0.00010 -0.00000 0.00045 0.00045 2.08886 R12 2.06153 -0.00027 -0.00029 -0.00216 -0.00245 2.05908 R13 2.28150 0.00006 0.00029 0.00116 0.00145 2.28295 R14 2.56741 -0.00118 -0.00041 -0.00386 -0.00427 2.56313 R15 1.84283 0.00085 0.00041 0.00279 0.00320 1.84603 R16 2.90559 -0.00004 0.00016 0.00042 0.00059 2.90618 R17 2.09458 0.00025 0.00003 0.00094 0.00097 2.09555 R18 2.06731 -0.00028 0.00079 0.00257 0.00337 2.07068 R19 2.29965 0.00059 -0.00005 0.00077 0.00071 2.30037 R20 2.58943 0.00051 0.00030 0.00185 0.00215 2.59158 R21 1.91008 0.00020 0.00037 0.00159 0.00196 1.91205 R22 1.90598 0.00044 0.00056 0.00283 0.00339 1.90937 A1 1.97944 -0.00045 0.00079 0.00496 0.00565 1.98509 A2 1.97710 0.00003 0.00058 -0.00211 -0.00171 1.97540 A3 1.95412 0.00040 0.00166 0.01445 0.01605 1.97017 A4 1.93339 0.00140 0.00112 0.00595 0.00706 1.94045 A5 1.96063 -0.00026 0.00064 0.00126 0.00190 1.96253 A6 1.89804 -0.00038 -0.00037 0.00226 0.00191 1.89995 A7 1.91616 -0.00028 -0.00048 -0.00352 -0.00402 1.91213 A8 1.85084 -0.00067 -0.00116 -0.00613 -0.00730 1.84354 A9 1.90116 0.00015 0.00014 -0.00028 -0.00016 1.90100 A10 2.19091 -0.00046 0.00019 -0.00057 -0.00046 2.19045 A11 1.95619 0.00088 0.00041 0.00190 0.00223 1.95842 A12 2.13608 -0.00042 -0.00058 -0.00136 -0.00202 2.13407 A13 1.84952 0.00025 -0.00111 -0.00203 -0.00314 1.84638 A14 1.96322 0.00010 0.00235 0.00907 0.01142 1.97464 A15 1.95782 0.00018 -0.00131 -0.00118 -0.00246 1.95535 A16 1.90311 -0.00014 0.00224 0.00505 0.00729 1.91039 A17 1.90745 -0.00025 -0.00203 -0.00880 -0.01084 1.89661 A18 1.84513 -0.00011 -0.00080 -0.00704 -0.00792 1.83721 A19 1.88199 0.00020 -0.00046 0.00247 0.00196 1.88395 A20 2.18477 -0.00020 -0.00052 -0.00332 -0.00385 2.18093 A21 1.95588 0.00004 0.00025 0.00163 0.00188 1.95776 A22 2.14231 0.00016 0.00023 0.00173 0.00196 2.14427 A23 1.85668 0.00020 -0.00056 -0.00021 -0.00077 1.85592 A24 1.95127 0.00088 0.00431 0.02246 0.02674 1.97801 A25 1.95482 0.00029 0.00152 0.01075 0.01237 1.96718 A26 1.88559 -0.00024 -0.00065 -0.00472 -0.00533 1.88026 A27 1.94045 -0.00089 -0.00293 -0.01908 -0.02225 1.91820 A28 1.86039 -0.00028 -0.00053 -0.00588 -0.00650 1.85389 A29 1.86583 0.00018 -0.00205 -0.00533 -0.00754 1.85829 A30 2.14097 0.00109 0.00201 0.01300 0.01499 2.15596 A31 1.99647 -0.00085 -0.00176 -0.01047 -0.01224 1.98423 A32 2.14566 -0.00024 -0.00029 -0.00257 -0.00287 2.14279 A33 2.05208 -0.00003 -0.00269 -0.00876 -0.01260 2.03949 A34 2.12971 0.00009 -0.00118 -0.00207 -0.00439 2.12532 A35 2.05820 0.00002 -0.00203 -0.00595 -0.00923 2.04897 D1 -2.59952 0.00063 0.00677 0.07592 0.08266 -2.51686 D2 1.53371 0.00014 0.00612 0.07519 0.08127 1.61499 D3 -0.57206 0.00038 0.00578 0.07320 0.07896 -0.49310 D4 1.43132 0.00045 0.00320 0.05287 0.05610 1.48742 D5 -0.71862 -0.00004 0.00255 0.05214 0.05471 -0.66391 D6 -2.82440 0.00020 0.00221 0.05015 0.05239 -2.77201 D7 1.46995 -0.00001 -0.00582 -0.02798 -0.03388 1.43608 D8 -0.68891 0.00010 -0.00391 -0.02235 -0.02633 -0.71524 D9 -2.77231 -0.00017 -0.00400 -0.02804 -0.03206 -2.80437 D10 -2.54923 -0.00001 -0.00284 -0.01358 -0.01639 -2.56562 D11 1.57509 0.00009 -0.00093 -0.00796 -0.00884 1.56625 D12 -0.50830 -0.00018 -0.00102 -0.01364 -0.01458 -0.52288 D13 -2.79592 -0.00023 -0.01043 -0.03168 -0.04199 -2.83791 D14 1.29615 0.00003 -0.01106 -0.03224 -0.04343 1.25272 D15 -0.75422 -0.00021 -0.00903 -0.02896 -0.03796 -0.79218 D16 1.22205 0.00002 -0.01352 -0.04971 -0.06313 1.15892 D17 -0.96907 0.00028 -0.01415 -0.05027 -0.06456 -1.03363 D18 -3.01944 0.00004 -0.01211 -0.04700 -0.05909 -3.07853 D19 1.79287 -0.00003 -0.00405 0.00522 0.00116 1.79404 D20 -1.34710 -0.00018 0.00112 0.02223 0.02335 -1.32375 D21 -2.31489 0.00042 -0.00280 0.00849 0.00567 -2.30922 D22 0.82832 0.00027 0.00237 0.02550 0.02785 0.85618 D23 -0.26363 0.00008 -0.00352 0.00296 -0.00055 -0.26418 D24 2.87958 -0.00007 0.00165 0.01997 0.02163 2.90122 D25 3.07983 0.00013 0.00251 0.00971 0.01224 3.09207 D26 -0.06020 -0.00002 0.00750 0.02610 0.03359 -0.02661 D27 2.00921 0.00004 0.02768 0.10214 0.12982 2.13903 D28 -1.15468 0.00024 0.02539 0.10433 0.12972 -1.02497 D29 -2.08736 0.00017 0.02614 0.10051 0.12660 -1.96076 D30 1.03193 0.00036 0.02384 0.10270 0.12650 1.15844 D31 -0.06597 0.00023 0.02419 0.09545 0.11968 0.05371 D32 3.05333 0.00042 0.02189 0.09764 0.11958 -3.11028 D33 3.07765 -0.00001 0.00331 0.00900 0.01232 3.08997 D34 -0.08561 0.00017 0.00107 0.01106 0.01213 -0.07348 D35 0.72884 -0.00035 -0.07882 -0.26816 -0.34688 0.38196 D36 -2.42626 -0.00030 -0.08255 -0.27210 -0.35458 -2.78084 D37 2.92785 0.00002 -0.07577 -0.25146 -0.32739 2.60046 D38 -0.22725 0.00008 -0.07949 -0.25539 -0.33509 -0.56234 D39 -1.32801 -0.00039 -0.08007 -0.27118 -0.35114 -1.67914 D40 1.80008 -0.00033 -0.08380 -0.27512 -0.35884 1.44125 D41 -2.95721 -0.00030 0.02123 0.05188 0.07287 -2.88434 D42 -0.13377 -0.00002 -0.00188 -0.00929 -0.01099 -0.14476 D43 0.17084 -0.00023 0.01750 0.04807 0.06539 0.23624 D44 2.99428 0.00005 -0.00561 -0.01310 -0.01847 2.97581 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 1.002536 0.001800 NO RMS Displacement 0.193389 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468026 0.000000 3 C 2.468906 1.524292 0.000000 4 O 3.321464 2.433145 1.207699 0.000000 5 O 3.037021 2.397838 1.362422 2.252079 0.000000 6 C 1.468973 2.459500 3.706935 4.354847 4.468075 7 C 2.498040 3.214556 4.151042 4.393759 5.169668 8 O 3.471053 4.371536 5.208238 5.371846 6.167105 9 O 2.910234 2.995010 3.714735 3.667864 4.952996 10 C 1.453269 2.438596 3.193899 4.252593 3.134435 11 C 2.499476 3.797766 4.370642 5.276106 4.235483 12 O 2.838673 4.217513 4.625597 5.306860 4.659404 13 N 3.686871 4.871357 5.481153 6.478138 5.127552 14 H 2.148191 1.104982 2.161503 3.188391 2.599590 15 H 2.090657 1.087815 2.097652 2.533664 3.270307 16 H 3.852310 3.223026 1.880544 2.274837 0.977488 17 H 2.144306 2.626858 4.087417 4.775324 4.880860 18 H 2.100359 3.367120 4.538675 5.247352 5.102360 19 H 3.778277 3.899837 4.421094 4.155881 5.680746 20 H 2.141514 2.837647 3.846768 4.977835 3.751939 21 H 2.069448 2.554356 2.817062 3.928633 2.331342 22 H 4.517898 5.759790 6.260781 7.190566 5.862715 23 H 3.984020 4.959034 5.601735 6.695529 5.114109 6 7 8 9 10 6 C 0.000000 7 C 1.524072 0.000000 8 O 2.427384 1.208083 0.000000 9 O 2.392220 1.356352 2.253262 0.000000 10 C 2.435176 3.719765 4.499774 4.337489 0.000000 11 C 3.038276 4.081403 4.480238 5.003231 1.537883 12 O 3.197396 3.801247 3.945519 4.779512 2.432062 13 N 4.112801 5.281044 5.610660 6.267186 2.437316 14 H 3.021427 4.044930 5.207594 3.892389 2.596143 15 H 2.498408 2.844207 4.043850 2.262261 3.336099 16 H 5.270576 5.803427 6.746065 5.485000 3.991408 17 H 1.105376 2.150146 3.077446 2.707567 2.970934 18 H 1.089618 2.093916 2.504488 3.273755 2.492061 19 H 3.221968 1.881314 2.288998 0.976876 5.186237 20 H 2.734311 4.213334 5.020583 4.850024 1.108916 21 H 3.361749 4.514849 5.347601 4.918678 1.095755 22 H 4.887476 5.908049 6.073103 6.957796 3.352843 23 H 4.502624 5.827428 6.292890 6.723374 2.585319 11 12 13 14 15 11 C 0.000000 12 O 1.217303 0.000000 13 N 1.371406 2.273747 0.000000 14 H 4.116772 4.795557 4.948904 0.000000 15 H 4.584341 4.853526 5.713782 1.784321 0.000000 16 H 4.925296 5.206179 5.822551 3.512226 3.962771 17 H 3.812677 4.180029 4.692109 2.866152 2.472738 18 H 2.566542 2.690251 3.475455 3.819764 3.562837 19 H 5.698597 5.302714 6.988190 4.834596 3.151392 20 H 2.180825 3.259956 2.555745 2.584742 3.663536 21 H 2.123011 2.949493 2.842267 2.614910 3.608534 22 H 2.039149 2.500615 1.011811 5.911161 6.587854 23 H 2.088264 3.175758 1.010393 4.812430 5.861528 16 17 18 19 20 16 H 0.000000 17 H 5.748773 0.000000 18 H 5.906553 1.775161 0.000000 19 H 6.106009 3.584959 3.965077 0.000000 20 H 4.682539 2.881725 2.713815 5.761210 0.000000 21 H 3.140771 3.868767 3.551574 5.750621 1.766201 22 H 6.464855 5.547147 4.152868 7.601002 3.565233 23 H 5.854763 4.893610 3.977912 7.522827 2.350457 21 22 23 21 H 0.000000 22 H 3.672007 0.000000 23 H 2.827077 1.727864 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.003112 -0.068989 0.409635 2 6 0 1.165683 -0.797980 0.917168 3 6 0 1.700335 -1.774597 -0.123906 4 8 0 2.679099 -1.602044 -0.810041 5 8 0 0.924127 -2.889150 -0.230997 6 6 0 -0.074822 1.325167 0.866874 7 6 0 0.787907 2.271583 0.040561 8 8 0 0.380175 3.245837 -0.545995 9 8 0 2.096394 1.914683 0.053849 10 6 0 -1.251532 -0.789439 0.595075 11 6 0 -2.396506 -0.260499 -0.284892 12 8 0 -2.219749 0.377217 -1.306607 13 7 0 -3.644427 -0.596527 0.173947 14 1 0 0.950188 -1.339419 1.855992 15 1 0 1.971698 -0.089571 1.095599 16 1 0 1.321465 -3.422152 -0.947597 17 1 0 0.206798 1.427637 1.930850 18 1 0 -1.094211 1.692659 0.752574 19 1 0 2.558546 2.542932 -0.534375 20 1 0 -1.574111 -0.821122 1.655563 21 1 0 -1.085694 -1.828596 0.289580 22 1 0 -4.415263 -0.479848 -0.471002 23 1 0 -3.773406 -1.241667 0.940793 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7652837 0.6740654 0.4073258 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 840.5352400293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.285557526 A.U. after 15 cycles Convg = 0.6487D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001753113 RMS 0.000617480 Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 9.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00004 0.00137 0.00407 0.00498 0.01119 Eigenvalues --- 0.01415 0.01934 0.02234 0.02537 0.03101 Eigenvalues --- 0.03617 0.03953 0.03992 0.04415 0.05222 Eigenvalues --- 0.06233 0.06415 0.06498 0.06616 0.07506 Eigenvalues --- 0.09703 0.10054 0.10682 0.13101 0.13319 Eigenvalues --- 0.13680 0.15997 0.16012 0.16143 0.16517 Eigenvalues --- 0.19155 0.20208 0.21749 0.23568 0.24422 Eigenvalues --- 0.24612 0.25000 0.25324 0.27018 0.30125 Eigenvalues --- 0.32081 0.33321 0.34098 0.34317 0.34567 Eigenvalues --- 0.34634 0.34849 0.35251 0.36837 0.37240 Eigenvalues --- 0.38087 0.42112 0.59890 0.61452 0.65282 Eigenvalues --- 0.73633 0.76718 0.78128 0.90672 0.92991 Eigenvalues --- 0.94194 0.99779 2.275511000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.634 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.65384 -0.65384 Cosine: 0.634 > 0.500 Length: 1.914 GDIIS step was calculated using 2 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.14010914 RMS(Int)= 0.03463024 Iteration 2 RMS(Cart)= 0.06576043 RMS(Int)= 0.00278153 Iteration 3 RMS(Cart)= 0.00406932 RMS(Int)= 0.00024550 Iteration 4 RMS(Cart)= 0.00000878 RMS(Int)= 0.00024538 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024538 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77417 -0.00078 -0.00070 -0.00052 -0.00122 2.77295 R2 2.77596 -0.00143 -0.00127 -0.00416 -0.00543 2.77053 R3 2.74628 -0.00095 -0.00678 -0.00264 -0.00943 2.73685 R4 2.88050 0.00013 0.00155 0.00293 0.00449 2.88498 R5 2.08811 -0.00011 0.00003 -0.00087 -0.00084 2.08727 R6 2.05567 -0.00011 -0.00054 -0.00017 -0.00071 2.05496 R7 2.28222 -0.00021 0.00050 0.00060 0.00110 2.28332 R8 2.57461 -0.00066 -0.00006 -0.00232 -0.00238 2.57223 R9 1.84719 -0.00079 0.00227 0.00185 0.00413 1.85131 R10 2.88008 0.00066 0.00147 0.00379 0.00527 2.88535 R11 2.08886 0.00040 0.00029 0.00091 0.00120 2.09006 R12 2.05908 -0.00035 -0.00160 -0.00266 -0.00426 2.05482 R13 2.28295 -0.00096 0.00095 0.00106 0.00200 2.28495 R14 2.56313 -0.00010 -0.00279 -0.00343 -0.00622 2.55691 R15 1.84603 -0.00072 0.00209 0.00193 0.00402 1.85005 R16 2.90618 -0.00114 0.00038 -0.00241 -0.00202 2.90415 R17 2.09555 0.00043 0.00064 0.00183 0.00247 2.09802 R18 2.07068 -0.00018 0.00220 -0.00105 0.00115 2.07183 R19 2.30037 0.00051 0.00047 0.00163 0.00210 2.30247 R20 2.59158 0.00066 0.00140 0.00278 0.00419 2.59577 R21 1.91205 -0.00069 0.00128 0.00084 0.00212 1.91417 R22 1.90937 -0.00043 0.00221 0.00165 0.00387 1.91323 A1 1.98509 0.00105 0.00369 0.00461 0.00799 1.99308 A2 1.97540 -0.00175 -0.00112 -0.00393 -0.00560 1.96980 A3 1.97017 0.00052 0.01050 0.01795 0.02832 1.99849 A4 1.94045 -0.00128 0.00462 0.00690 0.01152 1.95197 A5 1.96253 -0.00016 0.00124 -0.00267 -0.00141 1.96112 A6 1.89995 0.00060 0.00125 0.00113 0.00240 1.90235 A7 1.91213 0.00055 -0.00263 -0.00219 -0.00485 1.90728 A8 1.84354 0.00062 -0.00477 -0.00141 -0.00621 1.83733 A9 1.90100 -0.00026 -0.00010 -0.00181 -0.00196 1.89904 A10 2.19045 0.00036 -0.00030 0.00000 -0.00042 2.19002 A11 1.95842 -0.00041 0.00146 -0.00053 0.00081 1.95923 A12 2.13407 0.00007 -0.00132 0.00035 -0.00109 2.13298 A13 1.84638 0.00046 -0.00205 0.00053 -0.00152 1.84486 A14 1.97464 0.00071 0.00747 0.00331 0.01080 1.98544 A15 1.95535 0.00023 -0.00161 0.00050 -0.00106 1.95429 A16 1.91039 -0.00106 0.00477 0.00098 0.00576 1.91616 A17 1.89661 -0.00015 -0.00709 -0.00622 -0.01332 1.88330 A18 1.83721 -0.00004 -0.00518 -0.00384 -0.00910 1.82811 A19 1.88395 0.00028 0.00128 0.00518 0.00635 1.89030 A20 2.18093 -0.00035 -0.00251 -0.00335 -0.00593 2.17499 A21 1.95776 0.00141 0.00123 0.00261 0.00376 1.96152 A22 2.14427 -0.00107 0.00128 0.00029 0.00150 2.14576 A23 1.85592 0.00051 -0.00050 0.00099 0.00049 1.85640 A24 1.97801 -0.00148 0.01748 0.00601 0.02346 2.00147 A25 1.96718 0.00059 0.00809 0.00951 0.01777 1.98495 A26 1.88026 0.00028 -0.00348 -0.00138 -0.00477 1.87550 A27 1.91820 0.00014 -0.01455 -0.01174 -0.02665 1.89154 A28 1.85389 0.00071 -0.00425 -0.00310 -0.00749 1.84640 A29 1.85829 -0.00014 -0.00493 -0.00015 -0.00537 1.85293 A30 2.15596 0.00068 0.00980 0.00505 0.01467 2.17063 A31 1.98423 -0.00074 -0.00800 -0.00275 -0.01094 1.97330 A32 2.14279 0.00007 -0.00188 -0.00155 -0.00361 2.13918 A33 2.03949 0.00055 -0.00824 0.00010 -0.00926 2.03022 A34 2.12532 -0.00047 -0.00287 -0.00005 -0.00404 2.12128 A35 2.04897 0.00012 -0.00603 -0.00109 -0.00837 2.04060 D1 -2.51686 -0.00020 0.05405 0.06975 0.12368 -2.39318 D2 1.61499 0.00016 0.05314 0.06941 0.12243 1.73742 D3 -0.49310 0.00018 0.05162 0.07264 0.12417 -0.36894 D4 1.48742 -0.00028 0.03668 0.04325 0.08004 1.56746 D5 -0.66391 0.00008 0.03577 0.04292 0.07879 -0.58513 D6 -2.77201 0.00010 0.03425 0.04614 0.08052 -2.69148 D7 1.43608 0.00103 -0.02215 -0.02936 -0.05173 1.38435 D8 -0.71524 0.00050 -0.01721 -0.02401 -0.04142 -0.75665 D9 -2.80437 0.00071 -0.02096 -0.03147 -0.05259 -2.85696 D10 -2.56562 -0.00002 -0.01072 -0.01376 -0.02432 -2.58994 D11 1.56625 -0.00054 -0.00578 -0.00841 -0.01401 1.55224 D12 -0.52288 -0.00033 -0.00953 -0.01587 -0.02518 -0.54806 D13 -2.83791 0.00002 -0.02746 0.05125 0.02399 -2.81392 D14 1.25272 0.00057 -0.02840 0.05443 0.02584 1.27856 D15 -0.79218 0.00022 -0.02482 0.05003 0.02527 -0.76691 D16 1.15892 -0.00034 -0.04128 0.03154 -0.00958 1.14934 D17 -1.03363 0.00020 -0.04221 0.03471 -0.00773 -1.04136 D18 -3.07853 -0.00014 -0.03864 0.03031 -0.00830 -3.08683 D19 1.79404 0.00111 0.00076 0.02833 0.02908 1.82312 D20 -1.32375 0.00012 0.01526 0.03636 0.05162 -1.27213 D21 -2.30922 0.00039 0.00371 0.02819 0.03187 -2.27735 D22 0.85618 -0.00059 0.01821 0.03622 0.05441 0.91059 D23 -0.26418 0.00069 -0.00036 0.02421 0.02388 -0.24030 D24 2.90122 -0.00029 0.01414 0.03224 0.04642 2.94764 D25 3.09207 0.00011 0.00800 -0.00161 0.00640 3.09847 D26 -0.02661 -0.00084 0.02196 0.00613 0.02808 0.00148 D27 2.13903 -0.00003 0.08488 0.08415 0.16901 2.30804 D28 -1.02497 -0.00051 0.08481 0.06194 0.14677 -0.87820 D29 -1.96076 0.00066 0.08278 0.08244 0.16514 -1.79562 D30 1.15844 0.00018 0.08271 0.06023 0.14289 1.30132 D31 0.05371 0.00089 0.07825 0.08359 0.16190 0.21561 D32 -3.11028 0.00042 0.07818 0.06138 0.13965 -2.97063 D33 3.08997 0.00022 0.00805 0.01904 0.02714 3.11711 D34 -0.07348 -0.00024 0.00793 -0.00268 0.00521 -0.06827 D35 0.38196 -0.00050 -0.22680 -0.13274 -0.35946 0.02249 D36 -2.78084 0.00015 -0.23184 -0.09380 -0.32542 -3.10626 D37 2.60046 -0.00076 -0.21406 -0.12487 -0.33933 2.26112 D38 -0.56234 -0.00011 -0.21910 -0.08593 -0.30529 -0.86763 D39 -1.67914 -0.00047 -0.22959 -0.13242 -0.36189 -2.04103 D40 1.44125 0.00018 -0.23462 -0.09348 -0.32785 1.11340 D41 -2.88434 -0.00119 0.04764 -0.03424 0.01327 -2.87107 D42 -0.14476 -0.00060 -0.00719 -0.03735 -0.04420 -0.18896 D43 0.23624 -0.00053 0.04276 0.00445 0.04686 0.28310 D44 2.97581 0.00006 -0.01208 0.00135 -0.01060 2.96521 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.921628 0.001800 NO RMS Displacement 0.187988 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467380 0.000000 3 C 2.480053 1.526667 0.000000 4 O 3.344651 2.435557 1.208280 0.000000 5 O 3.021678 2.399488 1.361164 2.250784 0.000000 6 C 1.466099 2.462939 3.677415 4.302277 4.440679 7 C 2.506868 3.201157 4.057089 4.263834 5.061481 8 O 3.528561 4.386645 5.170160 5.298955 6.117610 9 O 2.855459 2.925819 3.489367 3.380493 4.710084 10 C 1.448280 2.429397 3.244364 4.318575 3.180475 11 C 2.513507 3.798573 4.409709 5.352226 4.224992 12 O 2.846330 4.260751 4.787171 5.526171 4.795322 13 N 3.719344 4.842549 5.402964 6.432495 4.943369 14 H 2.146291 1.104537 2.159683 3.179459 2.618411 15 H 2.091542 1.087438 2.094701 2.526989 3.271611 16 H 3.850524 3.226199 1.879984 2.271745 0.979671 17 H 2.141529 2.646513 4.081421 4.726382 4.908625 18 H 2.100281 3.376287 4.523386 5.207913 5.089502 19 H 3.756189 3.854075 4.218966 3.882735 5.446627 20 H 2.150397 2.854159 3.926103 5.053620 3.867529 21 H 2.062100 2.528875 2.883326 4.024943 2.397893 22 H 4.528007 5.714648 6.160577 7.121569 5.651266 23 H 4.004045 4.888995 5.421405 6.534241 4.802414 6 7 8 9 10 6 C 0.000000 7 C 1.526860 0.000000 8 O 2.427133 1.209142 0.000000 9 O 2.394941 1.353059 2.252149 0.000000 10 C 2.451195 3.744219 4.587189 4.286087 0.000000 11 C 3.079713 4.155768 4.651033 4.985480 1.536812 12 O 3.069413 3.750556 3.975215 4.705467 2.441387 13 N 4.313082 5.489616 5.945935 6.330703 2.429500 14 H 3.078568 4.082265 5.257381 3.893676 2.560367 15 H 2.479468 2.835854 4.039562 2.260075 3.315515 16 H 5.234644 5.670918 6.677974 5.194537 4.064526 17 H 1.106011 2.143110 3.014411 2.765275 2.981960 18 H 1.087364 2.087742 2.500836 3.262075 2.531919 19 H 3.226906 1.880330 2.288638 0.979006 5.164941 20 H 2.776483 4.258225 5.097680 4.851003 1.110222 21 H 3.368885 4.523525 5.434363 4.828406 1.096365 22 H 5.050235 6.084227 6.392219 6.982295 3.343268 23 H 4.763333 6.060227 6.651632 6.784667 2.573583 11 12 13 14 15 11 C 0.000000 12 O 1.218415 0.000000 13 N 1.373621 2.274450 0.000000 14 H 4.085494 4.796703 4.890167 0.000000 15 H 4.593959 4.882855 5.726876 1.782405 0.000000 16 H 4.950249 5.408475 5.643540 3.525009 3.962107 17 H 3.839360 4.018144 4.914654 2.966351 2.436401 18 H 2.628296 2.460794 3.779664 3.884468 3.544421 19 H 5.719297 5.278080 7.086069 4.843129 3.165068 20 H 2.161073 3.178023 2.620208 2.593422 3.642924 21 H 2.116795 3.074296 2.676738 2.525329 3.582917 22 H 2.036382 2.496394 1.012934 5.843511 6.584747 23 H 2.089694 3.176847 1.012440 4.724743 5.846499 16 17 18 19 20 16 H 0.000000 17 H 5.761768 0.000000 18 H 5.886968 1.777948 0.000000 19 H 5.815031 3.618013 3.954249 0.000000 20 H 4.814328 2.921756 2.785149 5.778653 0.000000 21 H 3.251940 3.875588 3.584201 5.695856 1.764189 22 H 6.252218 5.736786 4.409763 7.661181 3.622290 23 H 5.523881 5.220852 4.377497 7.608289 2.515924 21 22 23 21 H 0.000000 22 H 3.535554 0.000000 23 H 2.544416 1.726154 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.051999 -0.049773 0.447958 2 6 0 0.972681 -0.970243 0.953892 3 6 0 1.418604 -1.966107 -0.113872 4 8 0 2.460677 -1.920664 -0.723757 5 8 0 0.472915 -2.912919 -0.362840 6 6 0 0.144905 1.346989 0.847624 7 6 0 1.193440 2.082630 0.016535 8 8 0 1.038021 3.177549 -0.472363 9 8 0 2.355260 1.394950 -0.073122 10 6 0 -1.398859 -0.545798 0.641460 11 6 0 -2.462382 0.123571 -0.243218 12 8 0 -2.225569 0.987694 -1.068898 13 7 0 -3.732640 -0.340032 -0.001658 14 1 0 0.636461 -1.522143 1.849640 15 1 0 1.865015 -0.402365 1.206432 16 1 0 0.837826 -3.469553 -1.081697 17 1 0 0.430884 1.436412 1.912275 18 1 0 -0.774010 1.907274 0.692594 19 1 0 2.949736 1.930183 -0.637548 20 1 0 -1.743455 -0.503209 1.695989 21 1 0 -1.402309 -1.605888 0.361792 22 1 0 -4.430560 -0.124228 -0.703349 23 1 0 -3.897882 -1.156975 0.573089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7866295 0.6653786 0.4036053 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.3481131935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.285645585 A.U. after 15 cycles Convg = 0.5021D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004395175 RMS 0.001330054 Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D-01 RLast= 9.60D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00011 0.00146 0.00401 0.00499 0.01066 Eigenvalues --- 0.01415 0.01846 0.02226 0.02554 0.03041 Eigenvalues --- 0.03788 0.03955 0.03991 0.04359 0.05148 Eigenvalues --- 0.06338 0.06370 0.06433 0.06580 0.07472 Eigenvalues --- 0.10146 0.10513 0.10749 0.13281 0.13410 Eigenvalues --- 0.13752 0.15998 0.16012 0.16131 0.16677 Eigenvalues --- 0.19895 0.20941 0.21645 0.23919 0.24456 Eigenvalues --- 0.24936 0.25109 0.25810 0.27029 0.30133 Eigenvalues --- 0.32080 0.33327 0.34151 0.34317 0.34584 Eigenvalues --- 0.34676 0.34790 0.35386 0.36820 0.37247 Eigenvalues --- 0.37971 0.42285 0.59910 0.61520 0.65282 Eigenvalues --- 0.73597 0.76719 0.78150 0.90754 0.93001 Eigenvalues --- 0.94167 0.99728 2.242271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.867 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.05263960 RMS(Int)= 0.00162508 Iteration 2 RMS(Cart)= 0.00286167 RMS(Int)= 0.00003495 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00003481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003481 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77295 -0.00083 0.00000 0.00185 0.00185 2.77479 R2 2.77053 -0.00097 0.00000 0.00041 0.00041 2.77093 R3 2.73685 -0.00025 0.00000 0.00628 0.00628 2.74313 R4 2.88498 -0.00098 0.00000 0.00047 0.00047 2.88546 R5 2.08727 -0.00040 0.00000 -0.00076 -0.00076 2.08652 R6 2.05496 -0.00003 0.00000 0.00074 0.00074 2.05570 R7 2.28332 -0.00070 0.00000 -0.00006 -0.00006 2.28326 R8 2.57223 0.00009 0.00000 -0.00155 -0.00155 2.57068 R9 1.85131 -0.00282 0.00000 -0.00067 -0.00067 1.85065 R10 2.88535 -0.00000 0.00000 0.00039 0.00039 2.88573 R11 2.09006 0.00054 0.00000 0.00019 0.00019 2.09025 R12 2.05482 0.00057 0.00000 0.00078 0.00078 2.05560 R13 2.28495 -0.00160 0.00000 0.00041 0.00041 2.28536 R14 2.55691 0.00114 0.00000 -0.00048 -0.00048 2.55643 R15 1.85005 -0.00262 0.00000 -0.00046 -0.00046 1.84959 R16 2.90415 -0.00061 0.00000 0.00069 0.00069 2.90485 R17 2.09802 0.00006 0.00000 0.00014 0.00014 2.09815 R18 2.07183 -0.00034 0.00000 -0.00302 -0.00302 2.06881 R19 2.30247 -0.00008 0.00000 0.00052 0.00052 2.30299 R20 2.59577 0.00006 0.00000 0.00051 0.00051 2.59628 R21 1.91417 -0.00157 0.00000 -0.00024 -0.00024 1.91393 R22 1.91323 -0.00190 0.00000 -0.00102 -0.00102 1.91221 A1 1.99308 0.00279 0.00000 -0.00081 -0.00081 1.99227 A2 1.96980 -0.00136 0.00000 0.00309 0.00309 1.97289 A3 1.99849 -0.00187 0.00000 -0.00232 -0.00232 1.99617 A4 1.95197 -0.00428 0.00000 0.00092 0.00091 1.95288 A5 1.96112 0.00008 0.00000 -0.00300 -0.00300 1.95812 A6 1.90235 0.00184 0.00000 0.00171 0.00171 1.90405 A7 1.90728 0.00140 0.00000 -0.00015 -0.00015 1.90714 A8 1.83733 0.00198 0.00000 0.00323 0.00323 1.84056 A9 1.89904 -0.00084 0.00000 -0.00240 -0.00240 1.89664 A10 2.19002 0.00121 0.00000 0.00051 0.00050 2.19052 A11 1.95923 -0.00177 0.00000 -0.00174 -0.00175 1.95748 A12 2.13298 0.00065 0.00000 0.00162 0.00161 2.13458 A13 1.84486 0.00060 0.00000 0.00078 0.00078 1.84564 A14 1.98544 0.00224 0.00000 -0.00052 -0.00052 1.98491 A15 1.95429 0.00023 0.00000 0.00065 0.00065 1.95494 A16 1.91616 -0.00252 0.00000 -0.00280 -0.00280 1.91335 A17 1.88330 -0.00053 0.00000 -0.00137 -0.00137 1.88192 A18 1.82811 0.00025 0.00000 0.00364 0.00365 1.83175 A19 1.89030 0.00029 0.00000 0.00066 0.00066 1.89096 A20 2.17499 -0.00104 0.00000 -0.00176 -0.00182 2.17317 A21 1.96152 0.00280 0.00000 0.00142 0.00136 1.96288 A22 2.14576 -0.00175 0.00000 0.00117 0.00111 2.14687 A23 1.85640 0.00075 0.00000 0.00014 0.00014 1.85654 A24 2.00147 -0.00440 0.00000 -0.00969 -0.00971 1.99176 A25 1.98495 -0.00008 0.00000 -0.00617 -0.00618 1.97877 A26 1.87550 0.00085 0.00000 0.00203 0.00206 1.87755 A27 1.89154 0.00195 0.00000 0.00486 0.00480 1.89634 A28 1.84640 0.00247 0.00000 0.00655 0.00655 1.85295 A29 1.85293 -0.00034 0.00000 0.00439 0.00436 1.85729 A30 2.17063 -0.00076 0.00000 -0.00737 -0.00738 2.16325 A31 1.97330 0.00113 0.00000 0.00934 0.00933 1.98263 A32 2.13918 -0.00037 0.00000 -0.00208 -0.00209 2.13709 A33 2.03022 0.00117 0.00000 0.00690 0.00673 2.03695 A34 2.12128 -0.00103 0.00000 0.00278 0.00261 2.12389 A35 2.04060 0.00017 0.00000 0.00403 0.00385 2.04444 D1 -2.39318 -0.00176 0.00000 -0.00305 -0.00305 -2.39623 D2 1.73742 -0.00043 0.00000 -0.00130 -0.00130 1.73612 D3 -0.36894 -0.00068 0.00000 0.00249 0.00249 -0.36645 D4 1.56746 -0.00040 0.00000 -0.00192 -0.00192 1.56554 D5 -0.58513 0.00092 0.00000 -0.00017 -0.00017 -0.58530 D6 -2.69148 0.00067 0.00000 0.00362 0.00362 -2.68786 D7 1.38435 0.00158 0.00000 0.01746 0.01746 1.40181 D8 -0.75665 0.00040 0.00000 0.01918 0.01918 -0.73748 D9 -2.85696 0.00159 0.00000 0.01982 0.01982 -2.83714 D10 -2.58994 0.00049 0.00000 0.01889 0.01889 -2.57104 D11 1.55224 -0.00069 0.00000 0.02061 0.02061 1.57286 D12 -0.54806 0.00050 0.00000 0.02126 0.02126 -0.52680 D13 -2.81392 -0.00025 0.00000 0.02354 0.02357 -2.79036 D14 1.27856 0.00091 0.00000 0.03057 0.03054 1.30910 D15 -0.76691 0.00082 0.00000 0.02739 0.02739 -0.73952 D16 1.14934 -0.00115 0.00000 0.02393 0.02396 1.17330 D17 -1.04136 0.00001 0.00000 0.03096 0.03093 -1.01043 D18 -3.08683 -0.00008 0.00000 0.02777 0.02778 -3.05905 D19 1.82312 0.00236 0.00000 0.02167 0.02167 1.84479 D20 -1.27213 0.00037 0.00000 0.01217 0.01217 -1.25996 D21 -2.27735 0.00047 0.00000 0.01835 0.01835 -2.25900 D22 0.91059 -0.00152 0.00000 0.00884 0.00884 0.91943 D23 -0.24030 0.00121 0.00000 0.01719 0.01719 -0.22311 D24 2.94764 -0.00078 0.00000 0.00769 0.00769 2.95533 D25 3.09847 0.00021 0.00000 -0.00406 -0.00406 3.09441 D26 0.00148 -0.00172 0.00000 -0.01318 -0.01318 -0.01170 D27 2.30804 -0.00079 0.00000 -0.01240 -0.01240 2.29564 D28 -0.87820 -0.00066 0.00000 0.00836 0.00835 -0.86985 D29 -1.79562 0.00068 0.00000 -0.01297 -0.01296 -1.80858 D30 1.30132 0.00081 0.00000 0.00779 0.00779 1.30911 D31 0.21561 0.00089 0.00000 -0.01107 -0.01107 0.20455 D32 -2.97063 0.00102 0.00000 0.00969 0.00968 -2.96095 D33 3.11711 -0.00012 0.00000 -0.00879 -0.00880 3.10831 D34 -0.06827 0.00002 0.00000 0.01148 0.01150 -0.05677 D35 0.02249 0.00051 0.00000 0.08785 0.08786 0.11035 D36 -3.10626 0.00098 0.00000 0.09693 0.09692 -3.00934 D37 2.26112 -0.00140 0.00000 0.07601 0.07600 2.33712 D38 -0.86763 -0.00093 0.00000 0.08509 0.08506 -0.78257 D39 -2.04103 0.00028 0.00000 0.08643 0.08646 -1.95458 D40 1.11340 0.00076 0.00000 0.09550 0.09552 1.20892 D41 -2.87107 -0.00193 0.00000 -0.05311 -0.05315 -2.92422 D42 -0.18896 -0.00112 0.00000 -0.01949 -0.01947 -0.20843 D43 0.28310 -0.00146 0.00000 -0.04418 -0.04420 0.23890 D44 2.96521 -0.00065 0.00000 -0.01056 -0.01052 2.95469 Item Value Threshold Converged? Maximum Force 0.004395 0.000450 NO RMS Force 0.001330 0.000300 NO Maximum Displacement 0.275744 0.001800 NO RMS Displacement 0.053212 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.468358 0.000000 3 C 2.481829 1.526918 0.000000 4 O 3.354996 2.436063 1.208247 0.000000 5 O 3.014687 2.397637 1.360345 2.251018 0.000000 6 C 1.466314 2.463297 3.679719 4.314377 4.434564 7 C 2.506790 3.210908 4.067395 4.288865 5.059110 8 O 3.524446 4.394684 5.179834 5.328521 6.110668 9 O 2.852755 2.940071 3.495699 3.396016 4.704886 10 C 1.451602 2.435467 3.249898 4.331066 3.176222 11 C 2.508732 3.794742 4.395669 5.346192 4.197734 12 O 2.831228 4.231104 4.714485 5.458329 4.695810 13 N 3.719070 4.862007 5.445343 6.481541 4.998041 14 H 2.144745 1.104137 2.159497 3.174908 2.619586 15 H 2.093918 1.087831 2.097665 2.529553 3.272786 16 H 3.844416 3.224884 1.879554 2.273197 0.979319 17 H 2.142253 2.640270 4.075229 4.722171 4.900870 18 H 2.098774 3.373555 4.526699 5.226150 5.081112 19 H 3.751911 3.869003 4.227129 3.904090 5.440456 20 H 2.149135 2.869982 3.945774 5.074503 3.886308 21 H 2.065290 2.527043 2.890263 4.039848 2.398457 22 H 4.535294 5.741803 6.216435 7.187689 5.721110 23 H 4.020074 4.935374 5.512316 6.632354 4.920319 6 7 8 9 10 6 C 0.000000 7 C 1.527064 0.000000 8 O 2.426363 1.209360 0.000000 9 O 2.395992 1.352806 2.252787 0.000000 10 C 2.452328 3.741035 4.574604 4.284196 0.000000 11 C 3.083808 4.137902 4.620887 4.958579 1.537180 12 O 3.109018 3.746860 3.972756 4.660605 2.437265 13 N 4.277554 5.441566 5.869595 6.298209 2.437472 14 H 3.076079 4.090897 5.263248 3.913674 2.563681 15 H 2.480921 2.854342 4.059256 2.291501 3.321558 16 H 5.229641 5.669565 6.672637 5.187396 4.059870 17 H 1.106113 2.142331 3.017166 2.769003 2.992541 18 H 1.087775 2.091010 2.502274 3.264391 2.522755 19 H 3.227400 1.880028 2.289381 0.978761 5.158540 20 H 2.758919 4.240745 5.066009 4.848968 1.110294 21 H 3.369077 4.526879 5.431392 4.830539 1.094768 22 H 5.018014 6.036534 6.311179 6.950518 3.356640 23 H 4.725377 6.023107 6.582507 6.777251 2.589738 11 12 13 14 15 11 C 0.000000 12 O 1.218688 0.000000 13 N 1.373894 2.273628 0.000000 14 H 4.086058 4.779699 4.912530 0.000000 15 H 4.592341 4.865974 5.734227 1.780864 0.000000 16 H 4.918043 5.291420 5.702849 3.526095 3.964709 17 H 3.861674 4.082089 4.889983 2.961462 2.423180 18 H 2.635325 2.549615 3.715880 3.873254 3.544439 19 H 5.682354 5.218456 7.042211 4.864212 3.198519 20 H 2.165035 3.197363 2.603449 2.615405 3.652487 21 H 2.120974 3.047422 2.734004 2.510917 3.581607 22 H 2.040634 2.496628 1.012807 5.871230 6.599054 23 H 2.090974 3.176365 1.011900 4.768560 5.874978 16 17 18 19 20 16 H 0.000000 17 H 5.753673 0.000000 18 H 5.881442 1.778786 0.000000 19 H 5.806878 3.622369 3.956184 0.000000 20 H 4.831797 2.920048 2.741717 5.771498 0.000000 21 H 3.255393 3.874742 3.578913 5.696064 1.765861 22 H 6.330563 5.712133 4.349952 7.616105 3.605938 23 H 5.653689 5.183189 4.297188 7.592706 2.486117 21 22 23 21 H 0.000000 22 H 3.601961 0.000000 23 H 2.633482 1.727619 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047478 -0.057183 0.459235 2 6 0 1.016762 -0.935268 0.961663 3 6 0 1.505376 -1.907849 -0.109234 4 8 0 2.553990 -1.827785 -0.704095 5 8 0 0.594150 -2.883577 -0.370310 6 6 0 0.088345 1.344445 0.867974 7 6 0 1.087493 2.135733 0.026848 8 8 0 0.865937 3.220384 -0.459973 9 8 0 2.276229 1.501773 -0.095970 10 6 0 -1.376384 -0.610027 0.647704 11 6 0 -2.448482 0.006460 -0.265242 12 8 0 -2.207738 0.801742 -1.156741 13 7 0 -3.725829 -0.402483 0.032640 14 1 0 0.701599 -1.504049 1.854008 15 1 0 1.883281 -0.331252 1.221828 16 1 0 0.979935 -3.421255 -1.092209 17 1 0 0.388024 1.439824 1.928436 18 1 0 -0.860992 1.858048 0.732977 19 1 0 2.831834 2.066264 -0.670971 20 1 0 -1.730988 -0.556067 1.698464 21 1 0 -1.331673 -1.673209 0.390486 22 1 0 -4.443519 -0.186244 -0.648491 23 1 0 -3.903563 -1.175659 0.660773 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7861791 0.6657040 0.4061436 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.4435660591 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.285980338 A.U. after 12 cycles Convg = 0.6967D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004166980 RMS 0.001199053 Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 2.49D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00022 0.00138 0.00414 0.00485 0.00828 Eigenvalues --- 0.01415 0.01845 0.02312 0.02573 0.03061 Eigenvalues --- 0.03582 0.03949 0.03986 0.04214 0.04997 Eigenvalues --- 0.05761 0.06380 0.06460 0.06569 0.07438 Eigenvalues --- 0.08542 0.10160 0.10767 0.13060 0.13372 Eigenvalues --- 0.14017 0.15852 0.16013 0.16024 0.16429 Eigenvalues --- 0.17656 0.20231 0.21227 0.23487 0.24295 Eigenvalues --- 0.24507 0.24982 0.25214 0.27124 0.30127 Eigenvalues --- 0.32011 0.33321 0.34091 0.34330 0.34579 Eigenvalues --- 0.34656 0.34873 0.35188 0.36813 0.37337 Eigenvalues --- 0.38164 0.42789 0.59841 0.61370 0.65376 Eigenvalues --- 0.73813 0.76720 0.78084 0.90395 0.92988 Eigenvalues --- 0.94165 0.99716 2.051971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.60896 -0.60896 Cosine: 0.997 > 0.970 Length: 0.976 GDIIS step was calculated using 2 of the last 17 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.20258661 RMS(Int)= 0.01318153 Iteration 2 RMS(Cart)= 0.03178277 RMS(Int)= 0.00049158 Iteration 3 RMS(Cart)= 0.00047846 RMS(Int)= 0.00044698 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00044698 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77479 -0.00147 0.00057 0.00915 0.00972 2.78451 R2 2.77093 -0.00183 0.00012 0.02618 0.02630 2.79724 R3 2.74313 -0.00243 0.00192 0.02456 0.02648 2.76961 R4 2.88546 -0.00126 0.00014 -0.01004 -0.00989 2.87556 R5 2.08652 -0.00012 -0.00023 -0.00065 -0.00089 2.08563 R6 2.05570 -0.00012 0.00023 0.00082 0.00104 2.05675 R7 2.28326 -0.00073 -0.00002 -0.00313 -0.00315 2.28011 R8 2.57068 0.00042 -0.00047 0.01132 0.01085 2.58153 R9 1.85065 -0.00253 -0.00020 -0.00741 -0.00761 1.84303 R10 2.88573 -0.00037 0.00012 -0.01124 -0.01113 2.87461 R11 2.09025 0.00037 0.00006 -0.00201 -0.00195 2.08830 R12 2.05560 0.00054 0.00024 0.00786 0.00809 2.06369 R13 2.28536 -0.00180 0.00013 0.00047 0.00059 2.28595 R14 2.55643 0.00080 -0.00015 0.00986 0.00971 2.56614 R15 1.84959 -0.00245 -0.00014 -0.00752 -0.00766 1.84193 R16 2.90485 -0.00103 0.00021 0.00420 0.00441 2.90926 R17 2.09815 -0.00035 0.00004 -0.00496 -0.00492 2.09323 R18 2.06881 0.00063 -0.00093 -0.00153 -0.00246 2.06635 R19 2.30299 -0.00054 0.00016 -0.00455 -0.00439 2.29860 R20 2.59628 -0.00109 0.00016 -0.00324 -0.00308 2.59320 R21 1.91393 -0.00164 -0.00007 -0.00150 -0.00158 1.91235 R22 1.91221 -0.00148 -0.00031 -0.00557 -0.00588 1.90633 A1 1.99227 0.00274 -0.00025 -0.00763 -0.00771 1.98456 A2 1.97289 -0.00105 0.00095 0.03154 0.03184 2.00473 A3 1.99617 -0.00202 -0.00071 -0.05086 -0.05140 1.94476 A4 1.95288 -0.00414 0.00028 -0.01128 -0.01098 1.94190 A5 1.95812 0.00048 -0.00092 -0.00065 -0.00157 1.95655 A6 1.90405 0.00158 0.00052 -0.00873 -0.00815 1.89590 A7 1.90714 0.00114 -0.00004 0.00505 0.00496 1.91209 A8 1.84056 0.00179 0.00099 0.01817 0.01912 1.85968 A9 1.89664 -0.00069 -0.00074 -0.00130 -0.00214 1.89450 A10 2.19052 0.00110 0.00015 0.00907 0.00919 2.19971 A11 1.95748 -0.00148 -0.00054 -0.00654 -0.00711 1.95037 A12 2.13458 0.00043 0.00049 -0.00214 -0.00169 2.13290 A13 1.84564 0.00063 0.00024 -0.01112 -0.01088 1.83477 A14 1.98491 0.00119 -0.00016 0.00456 0.00418 1.98910 A15 1.95494 0.00019 0.00020 -0.01968 -0.01948 1.93546 A16 1.91335 -0.00157 -0.00086 0.01400 0.01277 1.92612 A17 1.88192 0.00017 -0.00042 0.00046 0.00005 1.88197 A18 1.83175 0.00004 0.00112 0.02661 0.02745 1.85920 A19 1.89096 -0.00006 0.00020 -0.02483 -0.02460 1.86635 A20 2.17317 -0.00030 -0.00056 0.00076 0.00018 2.17336 A21 1.96288 0.00164 0.00042 0.00033 0.00073 1.96361 A22 2.14687 -0.00136 0.00034 -0.00118 -0.00087 2.14601 A23 1.85654 0.00066 0.00004 -0.01026 -0.01022 1.84633 A24 1.99176 -0.00417 -0.00297 -0.04805 -0.05091 1.94086 A25 1.97877 0.00058 -0.00190 -0.04069 -0.04224 1.93653 A26 1.87755 0.00061 0.00063 0.01279 0.01423 1.89179 A27 1.89634 0.00147 0.00147 0.04794 0.04771 1.94405 A28 1.85295 0.00228 0.00201 0.04109 0.04279 1.89573 A29 1.85729 -0.00043 0.00134 -0.00581 -0.00579 1.85151 A30 2.16325 0.00020 -0.00226 -0.03882 -0.04176 2.12149 A31 1.98263 -0.00097 0.00286 0.03623 0.03838 2.02101 A32 2.13709 0.00077 -0.00064 0.00400 0.00262 2.13971 A33 2.03695 0.00025 0.00206 -0.00644 -0.00528 2.03167 A34 2.12389 -0.00048 0.00080 -0.01491 -0.01500 2.10888 A35 2.04444 0.00030 0.00118 -0.01112 -0.01096 2.03348 D1 -2.39623 -0.00162 -0.00093 -0.23929 -0.24041 -2.63664 D2 1.73612 -0.00036 -0.00040 -0.23698 -0.23756 1.49856 D3 -0.36645 -0.00086 0.00076 -0.22902 -0.22842 -0.59487 D4 1.56554 -0.00031 -0.00059 -0.18807 -0.18848 1.37706 D5 -0.58530 0.00095 -0.00005 -0.18575 -0.18563 -0.77092 D6 -2.68786 0.00044 0.00111 -0.17779 -0.17650 -2.86436 D7 1.40181 0.00141 0.00535 0.08126 0.08620 1.48800 D8 -0.73748 0.00013 0.00588 0.09253 0.09803 -0.63944 D9 -2.83714 0.00115 0.00607 0.12709 0.13284 -2.70429 D10 -2.57104 0.00059 0.00579 0.06885 0.07497 -2.49608 D11 1.57286 -0.00069 0.00632 0.08011 0.08680 1.65966 D12 -0.52680 0.00033 0.00652 0.11468 0.12161 -0.40519 D13 -2.79036 -0.00028 0.00722 -0.06429 -0.05654 -2.84690 D14 1.30910 0.00070 0.00936 -0.05542 -0.04694 1.26216 D15 -0.73952 0.00050 0.00839 -0.03295 -0.02467 -0.76419 D16 1.17330 -0.00127 0.00734 -0.03398 -0.02580 1.14750 D17 -1.01043 -0.00029 0.00948 -0.02511 -0.01620 -1.02664 D18 -3.05905 -0.00049 0.00851 -0.00264 0.00607 -3.05298 D19 1.84479 0.00191 0.00664 -0.03790 -0.03127 1.81352 D20 -1.25996 0.00029 0.00373 -0.04971 -0.04601 -1.30597 D21 -2.25900 0.00044 0.00562 -0.04300 -0.03741 -2.29641 D22 0.91943 -0.00118 0.00271 -0.05480 -0.05215 0.86728 D23 -0.22311 0.00113 0.00527 -0.03244 -0.02709 -0.25020 D24 2.95533 -0.00049 0.00236 -0.04424 -0.04183 2.91350 D25 3.09441 0.00018 -0.00124 -0.00095 -0.00223 3.09218 D26 -0.01170 -0.00140 -0.00404 -0.01259 -0.01659 -0.02830 D27 2.29564 -0.00003 -0.00380 0.05381 0.05013 2.34578 D28 -0.86985 -0.00090 0.00256 0.04979 0.05247 -0.81738 D29 -1.80858 0.00118 -0.00397 0.03183 0.02787 -1.78072 D30 1.30911 0.00031 0.00239 0.02781 0.03020 1.33931 D31 0.20455 0.00120 -0.00339 0.01652 0.01300 0.21755 D32 -2.96095 0.00033 0.00297 0.01250 0.01534 -2.94561 D33 3.10831 0.00034 -0.00270 0.00102 -0.00168 3.10662 D34 -0.05677 -0.00050 0.00352 -0.00290 0.00063 -0.05614 D35 0.11035 0.00024 0.02693 -0.09915 -0.07243 0.03792 D36 -3.00934 0.00015 0.02970 -0.17077 -0.14048 3.13337 D37 2.33712 -0.00098 0.02329 -0.15113 -0.12932 2.20780 D38 -0.78257 -0.00106 0.02607 -0.22275 -0.19737 -0.97994 D39 -1.95458 0.00035 0.02650 -0.11485 -0.08786 -2.04243 D40 1.20892 0.00027 0.02927 -0.18647 -0.15590 1.05301 D41 -2.92422 -0.00068 -0.01629 0.07063 0.05470 -2.86952 D42 -0.20843 -0.00042 -0.00597 -0.01614 -0.02132 -0.22975 D43 0.23890 -0.00076 -0.01355 0.00084 -0.01350 0.22540 D44 2.95469 -0.00050 -0.00322 -0.08593 -0.08952 2.86517 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.895099 0.001800 NO RMS Displacement 0.221669 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.473499 0.000000 3 C 2.472438 1.521683 0.000000 4 O 3.336397 2.435467 1.206581 0.000000 5 O 3.024635 2.392102 1.366086 2.253662 0.000000 6 C 1.480234 2.473088 3.752195 4.448548 4.469360 7 C 2.516819 3.268244 4.291932 4.610330 5.274088 8 O 3.548861 4.456968 5.435973 5.700217 6.370169 9 O 2.839569 3.014445 3.772883 3.785851 4.979352 10 C 1.465616 2.476932 3.167159 4.220512 3.067887 11 C 2.479965 3.807838 4.348358 5.230407 4.221211 12 O 2.726488 4.161507 4.689226 5.360487 4.828672 13 N 3.725774 4.919234 5.345501 6.289499 4.912755 14 H 2.147803 1.103668 2.158205 3.185124 2.594440 15 H 2.092908 1.088384 2.108015 2.554864 3.277684 16 H 3.838159 3.211496 1.874202 2.265181 0.975292 17 H 2.139871 2.595323 4.074807 4.813802 4.819255 18 H 2.123308 3.374366 4.581237 5.348873 5.088704 19 H 3.739822 3.952882 4.558965 4.381125 5.789946 20 H 2.129839 2.859027 3.796504 4.935724 3.634760 21 H 2.086855 2.601267 2.780490 3.867540 2.257991 22 H 4.502058 5.760578 6.094811 6.945316 5.667855 23 H 4.046779 5.021149 5.353267 6.375522 4.697984 6 7 8 9 10 6 C 0.000000 7 C 1.521176 0.000000 8 O 2.421380 1.209673 0.000000 9 O 2.395711 1.357945 2.257119 0.000000 10 C 2.433964 3.709291 4.536368 4.262760 0.000000 11 C 2.983915 3.968898 4.436671 4.790571 1.539513 12 O 2.897369 3.430001 3.655795 4.329466 2.410279 13 N 4.244447 5.303024 5.687648 6.159789 2.468171 14 H 2.975274 4.033826 5.197418 3.908945 2.671734 15 H 2.534477 2.905433 4.109306 2.329154 3.378009 16 H 5.287130 5.940010 7.007764 5.522608 3.906276 17 H 1.105079 2.136482 3.002425 2.781403 2.997360 18 H 1.092058 2.109869 2.527623 3.282754 2.465943 19 H 3.217624 1.874637 2.283157 0.974709 5.125806 20 H 2.695360 4.170845 4.976538 4.812601 1.107691 21 H 3.369350 4.534339 5.434395 4.852390 1.093466 22 H 4.939207 5.818080 6.042403 6.714947 3.372599 23 H 4.749335 5.948050 6.462382 6.705120 2.623521 11 12 13 14 15 11 C 0.000000 12 O 1.216364 0.000000 13 N 1.372264 2.271798 0.000000 14 H 4.175169 4.762407 5.097822 0.000000 15 H 4.571276 4.708514 5.784512 1.779560 0.000000 16 H 4.889591 5.412273 5.519258 3.501742 3.965984 17 H 3.810159 3.908735 4.944373 2.759401 2.480435 18 H 2.522094 2.388746 3.649902 3.751515 3.596443 19 H 5.485093 4.854974 6.853822 4.868701 3.230568 20 H 2.200172 3.172708 2.761363 2.636864 3.712975 21 H 2.154210 3.082270 2.740790 2.725347 3.649914 22 H 2.035284 2.489872 1.011973 6.033516 6.584286 23 H 2.078383 3.159617 1.008789 5.024862 5.986386 16 17 18 19 20 16 H 0.000000 17 H 5.700193 0.000000 18 H 5.914630 1.765450 0.000000 19 H 6.245037 3.623075 3.967870 0.000000 20 H 4.552367 2.886055 2.608652 5.720478 0.000000 21 H 3.033599 3.882141 3.537842 5.714125 1.758907 22 H 6.175473 5.727700 4.264821 7.315037 3.753546 23 H 5.294129 5.317118 4.271183 7.471325 2.713967 21 22 23 21 H 0.000000 22 H 3.607693 0.000000 23 H 2.592399 1.718451 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.085451 -0.037715 0.419686 2 6 0 1.486463 -0.013576 0.875517 3 6 0 2.405116 -0.695008 -0.128100 4 8 0 3.147602 -0.140746 -0.900981 5 8 0 2.282031 -2.054852 -0.084907 6 6 0 -0.720088 1.102675 0.911326 7 6 0 -0.612111 2.352146 0.050431 8 8 0 -1.553073 3.026973 -0.299580 9 8 0 0.672756 2.653670 -0.269280 10 6 0 -0.608163 -1.312043 0.627094 11 6 0 -1.885074 -1.396691 -0.228728 12 8 0 -2.199792 -0.503822 -0.992456 13 7 0 -2.604643 -2.559547 -0.114300 14 1 0 1.608834 -0.483434 1.866648 15 1 0 1.812952 1.022622 0.940924 16 1 0 2.870527 -2.386105 -0.788568 17 1 0 -0.428953 1.375617 1.941832 18 1 0 -1.778632 0.835742 0.939978 19 1 0 0.625785 3.441315 -0.841528 20 1 0 -0.829960 -1.472233 1.700464 21 1 0 0.063971 -2.122632 0.332391 22 1 0 -3.294963 -2.734237 -0.833349 23 1 0 -2.208260 -3.370625 0.335908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7531470 0.6979961 0.4045733 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 842.3465781120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.284334471 A.U. after 16 cycles Convg = 0.3630D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010909819 RMS 0.002720721 Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.30D+00 RLast= 7.07D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00115 0.00228 0.00442 0.00468 0.00782 Eigenvalues --- 0.01420 0.01928 0.02469 0.02827 0.03075 Eigenvalues --- 0.03908 0.03947 0.03991 0.04218 0.05534 Eigenvalues --- 0.06373 0.06406 0.06548 0.06613 0.07373 Eigenvalues --- 0.09726 0.10062 0.10740 0.13125 0.13360 Eigenvalues --- 0.14040 0.16006 0.16012 0.16321 0.17057 Eigenvalues --- 0.19808 0.20928 0.21991 0.24163 0.24386 Eigenvalues --- 0.24918 0.24995 0.26290 0.27124 0.30541 Eigenvalues --- 0.32121 0.33429 0.34069 0.34327 0.34578 Eigenvalues --- 0.34751 0.35098 0.35588 0.36786 0.37435 Eigenvalues --- 0.38245 0.42693 0.59849 0.61435 0.65363 Eigenvalues --- 0.73875 0.76721 0.78210 0.90323 0.93048 Eigenvalues --- 0.94321 0.99856 1.971521000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.578 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09230744 RMS(Int)= 0.00249427 Iteration 2 RMS(Cart)= 0.00429274 RMS(Int)= 0.00018086 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00018081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.78451 -0.00579 0.00000 -0.00714 -0.00714 2.77737 R2 2.79724 -0.00663 0.00000 -0.01797 -0.01797 2.77927 R3 2.76961 -0.00440 0.00000 -0.01363 -0.01363 2.75598 R4 2.87556 0.00118 0.00000 0.00557 0.00557 2.88114 R5 2.08563 0.00164 0.00000 0.00125 0.00125 2.08688 R6 2.05675 -0.00031 0.00000 -0.00004 -0.00004 2.05670 R7 2.28011 0.00035 0.00000 0.00188 0.00188 2.28199 R8 2.58153 -0.00121 0.00000 -0.00731 -0.00731 2.57422 R9 1.84303 0.00157 0.00000 0.00399 0.00399 1.84703 R10 2.87461 0.00009 0.00000 0.00422 0.00422 2.87882 R11 2.08830 0.00128 0.00000 0.00162 0.00162 2.08991 R12 2.06369 -0.00421 0.00000 -0.00688 -0.00688 2.05681 R13 2.28595 -0.00287 0.00000 0.00041 0.00041 2.28636 R14 2.56614 -0.00187 0.00000 -0.00807 -0.00807 2.55807 R15 1.84193 0.00127 0.00000 0.00392 0.00392 1.84586 R16 2.90926 -0.00058 0.00000 -0.00248 -0.00248 2.90678 R17 2.09323 0.00090 0.00000 0.00210 0.00210 2.09533 R18 2.06635 0.00012 0.00000 -0.00003 -0.00003 2.06632 R19 2.29860 0.00472 0.00000 0.00423 0.00423 2.30283 R20 2.59320 -0.00086 0.00000 0.00069 0.00069 2.59389 R21 1.91235 -0.00062 0.00000 0.00035 0.00035 1.91270 R22 1.90633 0.00182 0.00000 0.00339 0.00339 1.90973 A1 1.98456 -0.00422 0.00000 -0.00894 -0.00886 1.97570 A2 2.00473 -0.00477 0.00000 -0.01546 -0.01544 1.98928 A3 1.94476 0.00781 0.00000 0.03112 0.03112 1.97589 A4 1.94190 0.00129 0.00000 0.01476 0.01474 1.95663 A5 1.95655 0.00060 0.00000 0.00553 0.00548 1.96203 A6 1.89590 -0.00102 0.00000 -0.00259 -0.00251 1.89338 A7 1.91209 -0.00046 0.00000 -0.00303 -0.00314 1.90895 A8 1.85968 -0.00111 0.00000 -0.01597 -0.01597 1.84371 A9 1.89450 0.00060 0.00000 -0.00015 -0.00019 1.89431 A10 2.19971 -0.00117 0.00000 -0.00580 -0.00580 2.19391 A11 1.95037 0.00291 0.00000 0.00759 0.00758 1.95795 A12 2.13290 -0.00171 0.00000 -0.00190 -0.00191 2.13099 A13 1.83477 0.00218 0.00000 0.01012 0.01012 1.84489 A14 1.98910 0.00022 0.00000 -0.00115 -0.00117 1.98792 A15 1.93546 0.00059 0.00000 0.00838 0.00837 1.94383 A16 1.92612 -0.00035 0.00000 -0.00102 -0.00110 1.92502 A17 1.88197 0.00003 0.00000 -0.00364 -0.00363 1.87834 A18 1.85920 -0.00146 0.00000 -0.01549 -0.01553 1.84367 A19 1.86635 0.00096 0.00000 0.01299 0.01295 1.87930 A20 2.17336 0.00106 0.00000 -0.00113 -0.00119 2.17217 A21 1.96361 0.00081 0.00000 -0.00055 -0.00062 1.96299 A22 2.14601 -0.00190 0.00000 0.00128 0.00122 2.14723 A23 1.84633 0.00144 0.00000 0.00766 0.00766 1.85398 A24 1.94086 0.00810 0.00000 0.03225 0.03226 1.97312 A25 1.93653 0.00128 0.00000 0.02683 0.02697 1.96350 A26 1.89179 -0.00235 0.00000 -0.00981 -0.00950 1.88229 A27 1.94405 -0.00496 0.00000 -0.02980 -0.03045 1.91361 A28 1.89573 -0.00378 0.00000 -0.02494 -0.02505 1.87069 A29 1.85151 0.00125 0.00000 0.00306 0.00257 1.85408 A30 2.12149 0.01091 0.00000 0.02894 0.02848 2.14998 A31 2.02101 -0.00979 0.00000 -0.02368 -0.02413 1.99689 A32 2.13971 -0.00101 0.00000 -0.00297 -0.00342 2.13629 A33 2.03167 -0.00044 0.00000 0.00044 0.00024 2.03190 A34 2.10888 0.00009 0.00000 0.00920 0.00900 2.11789 A35 2.03348 0.00084 0.00000 0.00695 0.00672 2.04020 D1 -2.63664 0.00257 0.00000 0.09346 0.09351 -2.54313 D2 1.49856 0.00178 0.00000 0.08249 0.08246 1.58102 D3 -0.59487 0.00134 0.00000 0.08094 0.08096 -0.51391 D4 1.37706 -0.00015 0.00000 0.07151 0.07153 1.44860 D5 -0.77092 -0.00094 0.00000 0.06054 0.06049 -0.71044 D6 -2.86436 -0.00138 0.00000 0.05899 0.05898 -2.80538 D7 1.48800 0.00286 0.00000 -0.01157 -0.01158 1.47642 D8 -0.63944 0.00220 0.00000 -0.01234 -0.01234 -0.65178 D9 -2.70429 0.00087 0.00000 -0.03307 -0.03310 -2.73739 D10 -2.49608 -0.00049 0.00000 -0.01262 -0.01261 -2.50868 D11 1.65966 -0.00115 0.00000 -0.01339 -0.01336 1.64630 D12 -0.40519 -0.00248 0.00000 -0.03412 -0.03412 -0.43931 D13 -2.84690 0.00039 0.00000 0.06419 0.06443 -2.78247 D14 1.26216 -0.00005 0.00000 0.05956 0.05923 1.32139 D15 -0.76419 -0.00088 0.00000 0.04668 0.04667 -0.71752 D16 1.14750 0.00340 0.00000 0.06155 0.06185 1.20935 D17 -1.02664 0.00297 0.00000 0.05692 0.05665 -0.96998 D18 -3.05298 0.00213 0.00000 0.04404 0.04409 -3.00889 D19 1.81352 -0.00002 0.00000 0.02091 0.02089 1.83441 D20 -1.30597 -0.00150 0.00000 0.02658 0.02655 -1.27943 D21 -2.29641 0.00132 0.00000 0.03613 0.03611 -2.26030 D22 0.86728 -0.00016 0.00000 0.04179 0.04177 0.90905 D23 -0.25020 0.00118 0.00000 0.02557 0.02563 -0.22457 D24 2.91350 -0.00031 0.00000 0.03123 0.03128 2.94478 D25 3.09218 0.00072 0.00000 0.00207 0.00206 3.09424 D26 -0.02830 -0.00071 0.00000 0.00754 0.00755 -0.02075 D27 2.34578 0.00037 0.00000 0.04047 0.04049 2.38627 D28 -0.81738 -0.00099 0.00000 0.02008 0.02011 -0.79727 D29 -1.78072 0.00131 0.00000 0.04778 0.04777 -1.73295 D30 1.33931 -0.00006 0.00000 0.02738 0.02738 1.36670 D31 0.21755 0.00171 0.00000 0.05346 0.05343 0.27098 D32 -2.94561 0.00035 0.00000 0.03306 0.03304 -2.91257 D33 3.10662 0.00074 0.00000 0.01735 0.01736 3.12399 D34 -0.05614 -0.00056 0.00000 -0.00271 -0.00272 -0.05886 D35 0.03792 -0.00246 0.00000 -0.01618 -0.01630 0.02162 D36 3.13337 0.00018 0.00000 0.03802 0.03833 -3.11149 D37 2.20780 0.00154 0.00000 0.02063 0.01997 2.22777 D38 -0.97994 0.00417 0.00000 0.07483 0.07460 -0.90534 D39 -2.04243 -0.00206 0.00000 -0.00777 -0.00764 -2.05007 D40 1.05301 0.00057 0.00000 0.04642 0.04699 1.10000 D41 -2.86952 -0.00265 0.00000 -0.05843 -0.05814 -2.92766 D42 -0.22975 -0.00138 0.00000 -0.02116 -0.02079 -0.25054 D43 0.22540 0.00036 0.00000 -0.00269 -0.00306 0.22234 D44 2.86517 0.00163 0.00000 0.03457 0.03429 2.89945 Item Value Threshold Converged? Maximum Force 0.010910 0.000450 NO RMS Force 0.002721 0.000300 NO Maximum Displacement 0.344257 0.001800 NO RMS Displacement 0.092108 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469719 0.000000 3 C 2.484179 1.524632 0.000000 4 O 3.354641 2.435476 1.207576 0.000000 5 O 3.029387 2.397586 1.362219 2.249889 0.000000 6 C 1.470725 2.454812 3.722533 4.395777 4.461822 7 C 2.509827 3.243818 4.210934 4.493402 5.198851 8 O 3.552135 4.436881 5.366618 5.592564 6.307406 9 O 2.823900 2.982832 3.642607 3.606077 4.844493 10 C 1.458402 2.455425 3.203342 4.273448 3.115090 11 C 2.499952 3.798721 4.351312 5.268025 4.180152 12 O 2.794971 4.208311 4.708772 5.415616 4.769583 13 N 3.725617 4.880308 5.352358 6.344425 4.887903 14 H 2.148827 1.104328 2.158972 3.175587 2.616655 15 H 2.087777 1.088361 2.098465 2.533792 3.274488 16 H 3.854172 3.222245 1.879290 2.269996 0.977405 17 H 2.138148 2.586381 4.055976 4.752676 4.847654 18 H 2.111441 3.360688 4.568584 5.313772 5.104580 19 H 3.734995 3.925613 4.424120 4.187061 5.641858 20 H 2.143375 2.885132 3.886346 5.022672 3.772055 21 H 2.073653 2.548788 2.815755 3.939815 2.304941 22 H 4.523530 5.743347 6.116753 7.027807 5.633767 23 H 4.034610 4.961715 5.371423 6.444758 4.711988 6 7 8 9 10 6 C 0.000000 7 C 1.523408 0.000000 8 O 2.422851 1.209888 0.000000 9 O 2.393665 1.353675 2.254235 0.000000 10 C 2.445527 3.719783 4.568327 4.247506 0.000000 11 C 3.073843 4.066303 4.578543 4.838742 1.538202 12 O 3.051738 3.607528 3.880965 4.454965 2.429606 13 N 4.306111 5.393273 5.837421 6.200641 2.448570 14 H 2.999945 4.054992 5.219191 3.921467 2.631182 15 H 2.488855 2.873186 4.073181 2.322290 3.351682 16 H 5.275777 5.848159 6.927698 5.360179 3.977524 17 H 1.105934 2.136325 2.985160 2.790109 3.010121 18 H 1.088417 2.097415 2.516976 3.265779 2.496595 19 H 3.221904 1.877621 2.288036 0.976784 5.124445 20 H 2.715525 4.190523 4.999986 4.825105 1.108801 21 H 3.366186 4.530595 5.461309 4.812227 1.093448 22 H 5.025612 5.948652 6.243672 6.796991 3.363079 23 H 4.779831 6.006370 6.576579 6.716745 2.605022 11 12 13 14 15 11 C 0.000000 12 O 1.218603 0.000000 13 N 1.372626 2.271926 0.000000 14 H 4.146593 4.797565 5.014068 0.000000 15 H 4.582706 4.794787 5.761280 1.779955 0.000000 16 H 4.870076 5.357924 5.533559 3.522228 3.964635 17 H 3.896807 4.058397 4.991475 2.811022 2.415799 18 H 2.644954 2.549319 3.753242 3.781465 3.550883 19 H 5.555214 5.003483 6.925982 4.880903 3.226869 20 H 2.177636 3.174442 2.680047 2.662263 3.710517 21 H 2.134347 3.083155 2.714197 2.616414 3.603390 22 H 2.035901 2.488210 1.012158 5.964636 6.593026 23 H 2.085327 3.168108 1.010585 4.901685 5.931923 16 17 18 19 20 16 H 0.000000 17 H 5.718718 0.000000 18 H 5.929282 1.771643 0.000000 19 H 6.060630 3.628396 3.957425 0.000000 20 H 4.703059 2.919006 2.634821 5.740074 0.000000 21 H 3.127327 3.870924 3.563850 5.690538 1.761483 22 H 6.180264 5.795851 4.383167 7.436058 3.673814 23 H 5.363225 5.323748 4.347267 7.513522 2.618463 21 22 23 21 H 0.000000 22 H 3.594858 0.000000 23 H 2.574177 1.723702 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.011529 -0.051738 0.445923 2 6 0 1.148991 -0.854648 0.916657 3 6 0 1.578884 -1.897371 -0.109220 4 8 0 2.561246 -1.834574 -0.808691 5 8 0 0.697673 -2.933011 -0.190203 6 6 0 0.056566 1.343678 0.908327 7 6 0 0.905249 2.256905 0.032814 8 8 0 0.582741 3.372257 -0.307492 9 8 0 2.098230 1.703577 -0.288216 10 6 0 -1.286246 -0.684158 0.652715 11 6 0 -2.386706 -0.112413 -0.257318 12 8 0 -2.183352 0.762247 -1.081096 13 7 0 -3.628778 -0.662243 -0.059715 14 1 0 0.942824 -1.352394 1.880651 15 1 0 2.006717 -0.196797 1.043413 16 1 0 1.037972 -3.515227 -0.897692 17 1 0 0.445772 1.413672 1.941144 18 1 0 -0.942252 1.776073 0.901542 19 1 0 2.555528 2.352197 -0.857671 20 1 0 -1.616475 -0.639233 1.710245 21 1 0 -1.184571 -1.745263 0.409099 22 1 0 -4.329636 -0.454923 -0.759916 23 1 0 -3.747869 -1.516163 0.467465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7431151 0.6994952 0.4041363 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.0003113831 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.286390105 A.U. after 16 cycles Convg = 0.3845D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004560105 RMS 0.001186540 Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 3.08D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00098 0.00240 0.00415 0.00524 0.00698 Eigenvalues --- 0.01417 0.01965 0.02466 0.02765 0.02912 Eigenvalues --- 0.03800 0.03945 0.03988 0.04239 0.05422 Eigenvalues --- 0.06254 0.06376 0.06543 0.06596 0.07336 Eigenvalues --- 0.09755 0.10187 0.10784 0.13183 0.13395 Eigenvalues --- 0.14024 0.16003 0.16013 0.16306 0.17191 Eigenvalues --- 0.19896 0.20556 0.22204 0.24121 0.24402 Eigenvalues --- 0.24800 0.24992 0.26183 0.27432 0.30266 Eigenvalues --- 0.32326 0.33405 0.34066 0.34339 0.34599 Eigenvalues --- 0.34718 0.35182 0.35394 0.36800 0.37518 Eigenvalues --- 0.38326 0.43500 0.60035 0.61448 0.65359 Eigenvalues --- 0.73780 0.76720 0.78140 0.90396 0.93015 Eigenvalues --- 0.94238 0.99542 1.845021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.963 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.18891 -0.18891 Cosine: 0.963 > 0.500 Length: 1.038 GDIIS step was calculated using 2 of the last 19 vectors. Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.09016525 RMS(Int)= 0.00412115 Iteration 2 RMS(Cart)= 0.00500022 RMS(Int)= 0.00005788 Iteration 3 RMS(Cart)= 0.00001577 RMS(Int)= 0.00005654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005654 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77737 -0.00300 -0.00095 0.00025 -0.00069 2.77667 R2 2.77927 -0.00345 -0.00238 -0.00221 -0.00460 2.77467 R3 2.75598 -0.00456 -0.00181 0.00277 0.00096 2.75694 R4 2.88114 -0.00036 0.00074 0.00184 0.00258 2.88372 R5 2.08688 0.00079 0.00017 0.00009 0.00026 2.08714 R6 2.05670 -0.00036 -0.00001 0.00019 0.00018 2.05688 R7 2.28199 -0.00031 0.00025 0.00038 0.00063 2.28262 R8 2.57422 0.00015 -0.00097 -0.00323 -0.00420 2.57003 R9 1.84703 -0.00070 0.00053 0.00122 0.00175 1.84878 R10 2.87882 0.00049 0.00056 0.00227 0.00283 2.88165 R11 2.08991 0.00039 0.00021 0.00059 0.00081 2.09072 R12 2.05681 -0.00013 -0.00091 -0.00136 -0.00227 2.05454 R13 2.28636 -0.00241 0.00005 0.00167 0.00173 2.28809 R14 2.55807 0.00030 -0.00107 -0.00524 -0.00631 2.55177 R15 1.84586 -0.00073 0.00052 0.00135 0.00187 1.84772 R16 2.90678 -0.00184 -0.00033 -0.00094 -0.00127 2.90551 R17 2.09533 0.00016 0.00028 0.00001 0.00029 2.09562 R18 2.06632 0.00079 -0.00000 -0.00262 -0.00262 2.06370 R19 2.30283 0.00043 0.00056 0.00205 0.00261 2.30544 R20 2.59389 -0.00030 0.00009 0.00191 0.00200 2.59589 R21 1.91270 -0.00090 0.00005 0.00077 0.00082 1.91352 R22 1.90973 -0.00005 0.00045 0.00099 0.00144 1.91117 A1 1.97570 0.00188 -0.00118 0.00148 0.00022 1.97592 A2 1.98928 -0.00245 -0.00205 0.00115 -0.00101 1.98828 A3 1.97589 0.00015 0.00413 0.01322 0.01734 1.99322 A4 1.95663 -0.00246 0.00196 0.00792 0.00987 1.96650 A5 1.96203 0.00043 0.00073 -0.00085 -0.00011 1.96192 A6 1.89338 0.00093 -0.00033 0.00262 0.00230 1.89569 A7 1.90895 0.00075 -0.00042 -0.00466 -0.00511 1.90384 A8 1.84371 0.00054 -0.00212 -0.00245 -0.00459 1.83912 A9 1.89431 -0.00012 -0.00003 -0.00292 -0.00297 1.89133 A10 2.19391 -0.00025 -0.00077 -0.00077 -0.00155 2.19236 A11 1.95795 -0.00001 0.00101 0.00017 0.00117 1.95912 A12 2.13099 0.00031 -0.00025 0.00079 0.00053 2.13152 A13 1.84489 0.00051 0.00134 0.00040 0.00175 1.84664 A14 1.98792 0.00125 -0.00016 0.00934 0.00918 1.99711 A15 1.94383 0.00062 0.00111 -0.00012 0.00101 1.94485 A16 1.92502 -0.00172 -0.00015 0.00427 0.00412 1.92914 A17 1.87834 -0.00014 -0.00048 -0.01005 -0.01054 1.86779 A18 1.84367 -0.00038 -0.00206 -0.00321 -0.00531 1.83836 A19 1.87930 0.00031 0.00172 -0.00109 0.00058 1.87988 A20 2.17217 -0.00019 -0.00016 -0.00766 -0.00783 2.16433 A21 1.96299 0.00166 -0.00008 0.00563 0.00553 1.96853 A22 2.14723 -0.00147 0.00016 0.00239 0.00254 2.14977 A23 1.85398 0.00060 0.00102 -0.00013 0.00089 1.85487 A24 1.97312 -0.00225 0.00428 -0.00608 -0.00180 1.97132 A25 1.96350 0.00186 0.00358 0.00696 0.01053 1.97403 A26 1.88229 0.00022 -0.00126 -0.00249 -0.00372 1.87857 A27 1.91361 -0.00086 -0.00404 -0.01220 -0.01631 1.89730 A28 1.87069 0.00128 -0.00332 0.01139 0.00807 1.87875 A29 1.85408 -0.00012 0.00034 0.00365 0.00394 1.85802 A30 2.14998 0.00277 0.00378 -0.00271 0.00080 2.15078 A31 1.99689 -0.00386 -0.00320 0.00533 0.00186 1.99875 A32 2.13629 0.00108 -0.00045 -0.00285 -0.00357 2.13271 A33 2.03190 0.00011 0.00003 -0.00145 -0.00147 2.03044 A34 2.11789 -0.00030 0.00119 0.00300 0.00415 2.12203 A35 2.04020 0.00039 0.00089 0.00096 0.00180 2.04200 D1 -2.54313 -0.00016 0.01241 0.06104 0.07342 -2.46971 D2 1.58102 0.00040 0.01094 0.06179 0.07269 1.65371 D3 -0.51391 -0.00034 0.01074 0.06421 0.07494 -0.43898 D4 1.44860 0.00016 0.00949 0.03924 0.04876 1.49736 D5 -0.71044 0.00073 0.00803 0.03998 0.04803 -0.66241 D6 -2.80538 -0.00002 0.00783 0.04241 0.05028 -2.75510 D7 1.47642 0.00177 -0.00154 -0.00027 -0.00185 1.47457 D8 -0.65178 0.00055 -0.00164 0.00619 0.00452 -0.64725 D9 -2.73739 0.00090 -0.00439 0.00483 0.00041 -2.73698 D10 -2.50868 0.00016 -0.00167 0.01544 0.01379 -2.49489 D11 1.64630 -0.00106 -0.00177 0.02191 0.02017 1.66647 D12 -0.43931 -0.00072 -0.00453 0.02054 0.01606 -0.42325 D13 -2.78247 -0.00045 0.00855 0.00390 0.01249 -2.76998 D14 1.32139 0.00100 0.00786 0.01963 0.02749 1.34888 D15 -0.71752 -0.00005 0.00619 0.01276 0.01897 -0.69855 D16 1.20935 -0.00098 0.00821 -0.01217 -0.00396 1.20539 D17 -0.96998 0.00048 0.00752 0.00356 0.01104 -0.95894 D18 -3.00889 -0.00058 0.00585 -0.00331 0.00252 -3.00637 D19 1.83441 0.00133 0.00277 0.06710 0.06987 1.90428 D20 -1.27943 -0.00028 0.00352 0.05904 0.06257 -1.21686 D21 -2.26030 0.00068 0.00479 0.06821 0.07299 -2.18731 D22 0.90905 -0.00094 0.00554 0.06016 0.06568 0.97473 D23 -0.22457 0.00120 0.00340 0.06122 0.06464 -0.15993 D24 2.94478 -0.00041 0.00415 0.05316 0.05734 3.00212 D25 3.09424 0.00050 0.00027 0.00290 0.00317 3.09741 D26 -0.02075 -0.00104 0.00100 -0.00479 -0.00380 -0.02454 D27 2.38627 -0.00051 0.00537 0.14128 0.14667 2.53294 D28 -0.79727 -0.00079 0.00267 0.15094 0.15361 -0.64366 D29 -1.73295 0.00104 0.00634 0.13997 0.14628 -1.58666 D30 1.36670 0.00076 0.00363 0.14963 0.15323 1.51992 D31 0.27098 0.00115 0.00709 0.13260 0.13972 0.41070 D32 -2.91257 0.00086 0.00439 0.14226 0.14666 -2.76590 D33 3.12399 0.00011 0.00230 0.01403 0.01632 3.14031 D34 -0.05886 -0.00013 -0.00036 0.02325 0.02291 -0.03595 D35 0.02162 -0.00068 -0.00216 -0.10268 -0.10490 -0.08327 D36 -3.11149 0.00027 0.00509 -0.07263 -0.06750 3.10419 D37 2.22777 -0.00060 0.00265 -0.10773 -0.10515 2.12262 D38 -0.90534 0.00035 0.00990 -0.07768 -0.06776 -0.97310 D39 -2.05007 -0.00048 -0.00101 -0.10350 -0.10452 -2.15460 D40 1.10000 0.00047 0.00624 -0.07345 -0.06713 1.03287 D41 -2.92766 -0.00117 -0.00772 -0.08130 -0.08895 -3.01661 D42 -0.25054 -0.00057 -0.00276 -0.07526 -0.07793 -0.32847 D43 0.22234 -0.00023 -0.00041 -0.05152 -0.05201 0.17033 D44 2.89945 0.00037 0.00455 -0.04547 -0.04099 2.85846 Item Value Threshold Converged? Maximum Force 0.004560 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.355264 0.001800 NO RMS Displacement 0.089906 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.469352 0.000000 3 C 2.493238 1.525999 0.000000 4 O 3.389741 2.436064 1.207909 0.000000 5 O 3.006288 2.397894 1.359999 2.248526 0.000000 6 C 1.468292 2.452652 3.705102 4.382846 4.433458 7 C 2.516531 3.250018 4.170570 4.460590 5.126696 8 O 3.590038 4.447693 5.358535 5.595326 6.276248 9 O 2.779205 2.985813 3.525291 3.485538 4.671953 10 C 1.458912 2.454740 3.240880 4.337570 3.133171 11 C 2.498317 3.794337 4.374069 5.338881 4.153532 12 O 2.795346 4.216671 4.758137 5.529307 4.761090 13 N 3.726390 4.870951 5.358856 6.394017 4.846083 14 H 2.148530 1.104465 2.156506 3.154279 2.639784 15 H 2.089200 1.088457 2.096217 2.524062 3.275515 16 H 3.844661 3.224310 1.879223 2.270411 0.978330 17 H 2.137061 2.583788 4.038386 4.710621 4.852974 18 H 2.111320 3.359578 4.566152 5.322494 5.089173 19 H 3.714538 3.938067 4.327366 4.087417 5.482254 20 H 2.151254 2.905272 3.946873 5.089301 3.848384 21 H 2.070340 2.537101 2.864632 4.019926 2.342440 22 H 4.523784 5.743000 6.148330 7.112143 5.619065 23 H 4.042185 4.952861 5.356609 6.458879 4.650830 6 7 8 9 10 6 C 0.000000 7 C 1.524903 0.000000 8 O 2.420060 1.210803 0.000000 9 O 2.396636 1.350337 2.253589 0.000000 10 C 2.457791 3.731089 4.623247 4.191696 0.000000 11 C 3.085536 4.072790 4.664362 4.737572 1.537529 12 O 3.016325 3.579430 3.943189 4.325454 2.430684 13 N 4.347146 5.419246 5.947768 6.106507 2.450320 14 H 3.031212 4.093998 5.247736 3.980355 2.614122 15 H 2.470509 2.888922 4.066859 2.417140 3.345279 16 H 5.246775 5.766214 6.893918 5.155444 4.017235 17 H 1.106362 2.129981 2.922395 2.856588 3.032704 18 H 1.087213 2.093802 2.524849 3.245277 2.515578 19 H 3.225332 1.876043 2.288375 0.977773 5.090542 20 H 2.737672 4.211313 5.033699 4.821872 1.108956 21 H 3.370318 4.534657 5.517125 4.735883 1.092061 22 H 5.039219 5.948237 6.332093 6.674480 3.369863 23 H 4.851487 6.048238 6.696873 6.633107 2.622327 11 12 13 14 15 11 C 0.000000 12 O 1.219987 0.000000 13 N 1.373686 2.271834 0.000000 14 H 4.129123 4.790068 4.992560 0.000000 15 H 4.581904 4.805694 5.757504 1.778237 0.000000 16 H 4.871181 5.383372 5.514786 3.537835 3.964901 17 H 3.919485 4.022585 5.056431 2.863710 2.365573 18 H 2.671554 2.498070 3.823557 3.806786 3.530253 19 H 5.481386 4.905906 6.853980 4.938874 3.312905 20 H 2.165064 3.135471 2.693628 2.680952 3.707564 21 H 2.138806 3.119629 2.694288 2.564675 3.592327 22 H 2.036298 2.481541 1.012592 5.950587 6.594351 23 H 2.089277 3.167963 1.011348 4.888828 5.930451 16 17 18 19 20 16 H 0.000000 17 H 5.714991 0.000000 18 H 5.918203 1.771394 0.000000 19 H 5.864904 3.669135 3.941060 0.000000 20 H 4.791288 2.962602 2.650712 5.744976 0.000000 21 H 3.196838 3.882556 3.579006 5.640346 1.763104 22 H 6.196499 5.828219 4.412110 7.334919 3.671234 23 H 5.313066 5.436963 4.458126 7.446405 2.696219 21 22 23 21 H 0.000000 22 H 3.610721 0.000000 23 H 2.532676 1.725674 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008971 -0.057066 0.476149 2 6 0 1.135106 -0.843972 0.956632 3 6 0 1.639634 -1.842477 -0.081207 4 8 0 2.680465 -1.760181 -0.688613 5 8 0 0.762146 -2.861415 -0.284625 6 6 0 0.031879 1.345990 0.907014 7 6 0 0.870216 2.255373 0.015082 8 8 0 0.599479 3.412367 -0.217532 9 8 0 1.978192 1.646137 -0.458869 10 6 0 -1.299727 -0.706901 0.676370 11 6 0 -2.395508 -0.163233 -0.255126 12 8 0 -2.222196 0.775751 -1.014493 13 7 0 -3.613641 -0.784916 -0.125994 14 1 0 0.912190 -1.380867 1.895725 15 1 0 1.969696 -0.169019 1.137284 16 1 0 1.155905 -3.415720 -0.988066 17 1 0 0.431633 1.441972 1.934156 18 1 0 -0.966422 1.776531 0.899096 19 1 0 2.438568 2.307150 -1.013085 20 1 0 -1.660133 -0.645388 1.723322 21 1 0 -1.173491 -1.768713 0.454521 22 1 0 -4.323141 -0.527522 -0.801051 23 1 0 -3.700805 -1.694494 0.307473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7530729 0.6944630 0.4049345 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.6492879897 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.287026257 A.U. after 13 cycles Convg = 0.6401D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005661089 RMS 0.001340182 Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00048 0.00211 0.00431 0.00513 0.00683 Eigenvalues --- 0.01416 0.01933 0.02474 0.02780 0.03454 Eigenvalues --- 0.03939 0.03977 0.04081 0.04217 0.05469 Eigenvalues --- 0.06253 0.06444 0.06525 0.06548 0.07407 Eigenvalues --- 0.10000 0.10293 0.10866 0.13392 0.13549 Eigenvalues --- 0.14104 0.16001 0.16014 0.16299 0.17217 Eigenvalues --- 0.20077 0.21528 0.22350 0.24127 0.24407 Eigenvalues --- 0.24736 0.25020 0.26127 0.27407 0.30480 Eigenvalues --- 0.32408 0.33466 0.34069 0.34338 0.34593 Eigenvalues --- 0.34684 0.35246 0.35656 0.36826 0.37690 Eigenvalues --- 0.39456 0.43750 0.59927 0.61449 0.65378 Eigenvalues --- 0.73805 0.76718 0.78649 0.90538 0.93017 Eigenvalues --- 0.94416 0.99407 1.754331000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.33267 -0.59548 -0.02895 0.43534 -0.17517 DIIS coeff's: 0.03158 Cosine: 0.955 > 0.620 Length: 0.896 GDIIS step was calculated using 6 of the last 20 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.10866317 RMS(Int)= 0.00794839 Iteration 2 RMS(Cart)= 0.00946491 RMS(Int)= 0.00012460 Iteration 3 RMS(Cart)= 0.00012155 RMS(Int)= 0.00006014 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77667 -0.00338 -0.00078 -0.00275 -0.00353 2.77315 R2 2.77467 -0.00403 -0.00375 -0.00497 -0.00873 2.76594 R3 2.75694 -0.00566 -0.00232 -0.00120 -0.00352 2.75343 R4 2.88372 -0.00117 0.00195 -0.00157 0.00038 2.88410 R5 2.08714 0.00049 -0.00006 0.00058 0.00052 2.08765 R6 2.05688 -0.00003 -0.00009 0.00096 0.00087 2.05776 R7 2.28262 -0.00044 0.00052 0.00008 0.00060 2.28322 R8 2.57003 0.00116 -0.00246 -0.00154 -0.00400 2.56602 R9 1.84878 -0.00168 0.00135 -0.00118 0.00017 1.84894 R10 2.88165 -0.00030 0.00262 -0.00185 0.00077 2.88242 R11 2.09072 0.00011 0.00036 -0.00028 0.00007 2.09079 R12 2.05454 0.00073 -0.00094 0.00069 -0.00024 2.05429 R13 2.28809 -0.00251 0.00026 0.00149 0.00175 2.28983 R14 2.55177 0.00133 -0.00237 -0.00473 -0.00710 2.54467 R15 1.84772 -0.00170 0.00144 -0.00116 0.00028 1.84801 R16 2.90551 -0.00154 -0.00079 -0.00159 -0.00238 2.90313 R17 2.09562 -0.00014 0.00081 -0.00175 -0.00093 2.09469 R18 2.06370 0.00173 -0.00054 -0.00007 -0.00062 2.06308 R19 2.30544 -0.00075 0.00092 0.00142 0.00235 2.30779 R20 2.59589 -0.00160 0.00117 -0.00125 -0.00008 2.59581 R21 1.91352 -0.00124 0.00048 -0.00059 -0.00012 1.91340 R22 1.91117 -0.00085 0.00091 -0.00084 0.00007 1.91124 A1 1.97592 0.00261 0.00378 -0.00073 0.00290 1.97882 A2 1.98828 -0.00182 -0.00437 0.00611 0.00157 1.98985 A3 1.99322 -0.00115 0.01002 0.00301 0.01297 2.00619 A4 1.96650 -0.00397 0.00210 0.00496 0.00706 1.97356 A5 1.96192 0.00061 -0.00124 0.00071 -0.00051 1.96141 A6 1.89569 0.00151 0.00351 0.00291 0.00641 1.90209 A7 1.90384 0.00115 -0.00193 -0.00491 -0.00684 1.89701 A8 1.83912 0.00124 -0.00198 -0.00101 -0.00306 1.83606 A9 1.89133 -0.00040 -0.00053 -0.00298 -0.00354 1.88779 A10 2.19236 0.00013 -0.00140 -0.00075 -0.00219 2.19017 A11 1.95912 -0.00090 0.00017 0.00065 0.00079 1.95991 A12 2.13152 0.00080 0.00127 0.00033 0.00157 2.13308 A13 1.84664 0.00026 0.00111 0.00122 0.00232 1.84896 A14 1.99711 0.00020 0.00152 0.00961 0.01117 2.00827 A15 1.94485 0.00092 0.00349 0.00070 0.00421 1.94905 A16 1.92914 -0.00172 -0.00234 0.00296 0.00066 1.92980 A17 1.86779 0.00023 -0.00207 -0.00902 -0.01112 1.85667 A18 1.83836 0.00047 -0.00431 0.00257 -0.00172 1.83664 A19 1.87988 -0.00010 0.00341 -0.00802 -0.00468 1.87520 A20 2.16433 -0.00009 -0.00214 -0.00880 -0.01097 2.15336 A21 1.96853 0.00104 0.00165 0.00564 0.00725 1.97578 A22 2.14977 -0.00097 0.00078 0.00233 0.00308 2.15284 A23 1.85487 0.00038 0.00112 0.00006 0.00118 1.85605 A24 1.97132 -0.00192 0.00321 -0.00686 -0.00367 1.96765 A25 1.97403 0.00076 0.00643 0.00015 0.00652 1.98055 A26 1.87857 0.00037 -0.00216 0.00068 -0.00150 1.87707 A27 1.89730 0.00002 -0.00866 -0.00828 -0.01693 1.88037 A28 1.87875 0.00105 -0.00180 0.01457 0.01280 1.89155 A29 1.85802 -0.00015 0.00276 0.00130 0.00409 1.86211 A30 2.15078 0.00260 0.00304 -0.00080 0.00197 2.15275 A31 1.99875 -0.00404 -0.00225 0.00160 -0.00091 1.99784 A32 2.13271 0.00144 -0.00109 -0.00142 -0.00277 2.12995 A33 2.03044 -0.00002 0.00199 -0.00616 -0.00414 2.02630 A34 2.12203 -0.00039 0.00344 -0.00111 0.00236 2.12440 A35 2.04200 0.00037 0.00251 -0.00124 0.00131 2.04331 D1 -2.46971 -0.00096 0.05795 0.01797 0.07586 -2.39384 D2 1.65371 0.00010 0.05982 0.02012 0.07991 1.73362 D3 -0.43898 -0.00079 0.05891 0.02146 0.08036 -0.35862 D4 1.49736 -0.00007 0.04379 0.00818 0.05198 1.54933 D5 -0.66241 0.00099 0.04566 0.01033 0.05602 -0.60639 D6 -2.75510 0.00010 0.04475 0.01166 0.05647 -2.69863 D7 1.47457 0.00132 -0.01640 -0.01998 -0.03639 1.43818 D8 -0.64725 0.00016 -0.01747 -0.01569 -0.03322 -0.68047 D9 -2.73698 0.00082 -0.02243 -0.00804 -0.03053 -2.76750 D10 -2.49489 0.00011 -0.00926 -0.00866 -0.01785 -2.51274 D11 1.66647 -0.00105 -0.01033 -0.00437 -0.01468 1.65179 D12 -0.42325 -0.00039 -0.01529 0.00328 -0.01198 -0.43524 D13 -2.76998 -0.00007 0.00560 0.04858 0.05420 -2.71578 D14 1.34888 0.00082 0.00957 0.06512 0.07474 1.42361 D15 -0.69855 0.00033 0.00386 0.06299 0.06688 -0.63167 D16 1.20539 -0.00097 -0.00556 0.04046 0.03486 1.24025 D17 -0.95894 -0.00007 -0.00159 0.05699 0.05540 -0.90355 D18 -3.00637 -0.00057 -0.00730 0.05487 0.04753 -2.95884 D19 1.90428 0.00164 0.02566 0.08014 0.10579 2.01007 D20 -1.21686 0.00022 0.02417 0.06769 0.09186 -1.12500 D21 -2.18731 0.00044 0.02413 0.08092 0.10501 -2.08230 D22 0.97473 -0.00098 0.02263 0.06847 0.09108 1.06581 D23 -0.15993 0.00116 0.02153 0.07459 0.09613 -0.06380 D24 3.00212 -0.00025 0.02003 0.06214 0.08220 3.08432 D25 3.09741 0.00037 0.00034 0.00526 0.00562 3.10303 D26 -0.02454 -0.00098 -0.00105 -0.00667 -0.00774 -0.03228 D27 2.53294 -0.00018 0.01448 0.20973 0.22421 2.75715 D28 -0.64366 -0.00103 0.02390 0.18406 0.20798 -0.43568 D29 -1.58666 0.00132 0.01845 0.21033 0.22873 -1.35793 D30 1.51992 0.00047 0.02787 0.18466 0.21249 1.73242 D31 0.41070 0.00152 0.01937 0.19844 0.21784 0.62854 D32 -2.76590 0.00067 0.02879 0.17277 0.20160 -2.56430 D33 3.14031 0.00034 -0.00067 0.03520 0.03455 -3.10833 D34 -0.03595 -0.00048 0.00851 0.00951 0.01799 -0.01796 D35 -0.08327 -0.00011 0.01279 -0.14647 -0.13374 -0.21701 D36 3.10419 -0.00004 0.02882 -0.13152 -0.10269 3.00150 D37 2.12262 -0.00050 0.01689 -0.15771 -0.14081 1.98181 D38 -0.97310 -0.00043 0.03292 -0.14277 -0.10976 -1.08286 D39 -2.15460 -0.00011 0.01475 -0.15280 -0.13811 -2.29271 D40 1.03287 -0.00005 0.03078 -0.13785 -0.10706 0.92581 D41 -3.01661 0.00026 -0.03383 -0.05140 -0.08515 -3.10176 D42 -0.32847 0.00027 -0.01380 -0.07226 -0.08601 -0.41448 D43 0.17033 0.00029 -0.01800 -0.03664 -0.05469 0.11564 D44 2.85846 0.00029 0.00203 -0.05751 -0.05555 2.80291 Item Value Threshold Converged? Maximum Force 0.005661 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.409964 0.001800 NO RMS Displacement 0.110638 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.467485 0.000000 3 C 2.497707 1.526201 0.000000 4 O 3.431607 2.435177 1.208227 0.000000 5 O 2.963898 2.396985 1.357881 2.247881 0.000000 6 C 1.463674 2.449577 3.680571 4.378559 4.378548 7 C 2.522019 3.237135 4.109352 4.428110 5.015353 8 O 3.629958 4.421911 5.315032 5.570620 6.208158 9 O 2.734066 2.989376 3.407871 3.414098 4.456196 10 C 1.457051 2.452869 3.275775 4.403705 3.141539 11 C 2.492687 3.778311 4.364046 5.387589 4.065321 12 O 2.801033 4.220840 4.777074 5.627149 4.685618 13 N 3.717077 4.839884 5.314900 6.399735 4.722073 14 H 2.146746 1.104739 2.151824 3.120199 2.671924 15 H 2.092557 1.088918 2.094379 2.514818 3.276116 16 H 3.820101 3.224695 1.879036 2.272359 0.978418 17 H 2.136016 2.596818 4.033159 4.696367 4.849979 18 H 2.107642 3.361151 4.552283 5.332721 5.040554 19 H 3.694835 3.934198 4.217015 4.014450 5.278042 20 H 2.153723 2.942738 4.027585 5.173357 3.949659 21 H 2.067391 2.511678 2.915544 4.103897 2.392854 22 H 4.514033 5.717377 6.118712 7.142686 5.503963 23 H 4.030086 4.910785 5.280746 6.414189 4.502975 6 7 8 9 10 6 C 0.000000 7 C 1.525311 0.000000 8 O 2.414239 1.211728 0.000000 9 O 2.399663 1.346581 2.252899 0.000000 10 C 2.462583 3.745543 4.699780 4.126152 0.000000 11 C 3.109237 4.107935 4.829747 4.619757 1.536270 12 O 3.011476 3.609835 4.128708 4.201556 2.431867 13 N 4.398899 5.470904 6.145975 5.981287 2.448489 14 H 3.064145 4.113842 5.239974 4.029197 2.595362 15 H 2.458921 2.883436 4.001540 2.530515 3.337411 16 H 5.194354 5.649421 6.825981 4.915126 4.049057 17 H 1.106401 2.121910 2.822525 2.947575 3.034229 18 H 1.087084 2.092746 2.558388 3.207809 2.528848 19 H 3.227429 1.873696 2.289152 0.977923 5.057440 20 H 2.730406 4.208236 5.050492 4.793275 1.108463 21 H 3.367298 4.548853 5.598545 4.665185 1.091734 22 H 5.071925 5.988764 6.538330 6.527654 3.369242 23 H 4.918077 6.093293 6.877297 6.495899 2.636906 11 12 13 14 15 11 C 0.000000 12 O 1.221228 0.000000 13 N 1.373646 2.271134 0.000000 14 H 4.103917 4.782956 4.953040 0.000000 15 H 4.577383 4.822908 5.741840 1.776558 0.000000 16 H 4.809495 5.338382 5.407034 3.557555 3.964656 17 H 3.942362 4.007460 5.119214 2.928540 2.348903 18 H 2.714582 2.474393 3.917451 3.845358 3.519130 19 H 5.416053 4.845329 6.778231 4.971068 3.383939 20 H 2.150905 3.081282 2.721756 2.732321 3.713213 21 H 2.146997 3.165833 2.660585 2.476289 3.566454 22 H 2.033674 2.472648 1.012529 5.915098 6.582669 23 H 2.090611 3.163991 1.011386 4.845993 5.903384 16 17 18 19 20 16 H 0.000000 17 H 5.706704 0.000000 18 H 5.873909 1.768292 0.000000 19 H 5.631292 3.721081 3.915742 0.000000 20 H 4.902924 2.959255 2.636092 5.728083 0.000000 21 H 3.283051 3.865602 3.590653 5.607058 1.765134 22 H 6.100848 5.867414 4.473944 7.242696 3.672396 23 H 5.168574 5.531396 4.580079 7.349285 2.806248 21 22 23 21 H 0.000000 22 H 3.610467 0.000000 23 H 2.472280 1.726347 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.041514 -0.037845 0.511577 2 6 0 0.986576 -0.967015 0.994474 3 6 0 1.392008 -2.005116 -0.048245 4 8 0 2.484890 -2.101059 -0.554424 5 8 0 0.368816 -2.837146 -0.371734 6 6 0 0.213037 1.354590 0.883959 7 6 0 1.186012 2.099002 -0.024745 8 8 0 1.222050 3.306769 -0.115759 9 8 0 2.042176 1.282320 -0.667624 10 6 0 -1.406590 -0.494625 0.737230 11 6 0 -2.410759 0.126779 -0.245433 12 8 0 -2.143231 1.072663 -0.970091 13 7 0 -3.675026 -0.406385 -0.180109 14 1 0 0.679061 -1.492538 1.916269 15 1 0 1.896085 -0.408238 1.209655 16 1 0 0.716683 -3.434031 -1.064568 17 1 0 0.619998 1.435399 1.909618 18 1 0 -0.706960 1.932807 0.851968 19 1 0 2.632614 1.859795 -1.191303 20 1 0 -1.773791 -0.298357 1.764523 21 1 0 -1.417840 -1.577873 0.601838 22 1 0 -4.347828 -0.039693 -0.841992 23 1 0 -3.841536 -1.337733 0.177337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7609592 0.6914483 0.4081595 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 842.8917621870 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.287686597 A.U. after 15 cycles Convg = 0.5542D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004540691 RMS 0.001325024 Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00194 0.00454 0.00502 0.00712 Eigenvalues --- 0.01427 0.01916 0.02728 0.02927 0.03460 Eigenvalues --- 0.03975 0.03979 0.04115 0.04237 0.05490 Eigenvalues --- 0.06263 0.06452 0.06504 0.06531 0.07406 Eigenvalues --- 0.10036 0.10359 0.10937 0.13453 0.13647 Eigenvalues --- 0.14360 0.16000 0.16022 0.16359 0.17214 Eigenvalues --- 0.20184 0.22100 0.23085 0.24025 0.24415 Eigenvalues --- 0.24623 0.25024 0.26155 0.27545 0.30751 Eigenvalues --- 0.32430 0.33408 0.34079 0.34336 0.34598 Eigenvalues --- 0.34701 0.35201 0.35856 0.36848 0.37699 Eigenvalues --- 0.39296 0.43241 0.59870 0.61436 0.65460 Eigenvalues --- 0.73563 0.76720 0.79129 0.90026 0.93119 Eigenvalues --- 0.94667 0.99306 1.628621000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.521 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.38395 -0.40793 0.03714 -0.01315 Cosine: 0.991 > 0.710 Length: 1.128 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.13044695 RMS(Int)= 0.02479559 Iteration 2 RMS(Cart)= 0.03633430 RMS(Int)= 0.00124099 Iteration 3 RMS(Cart)= 0.00157385 RMS(Int)= 0.00007884 Iteration 4 RMS(Cart)= 0.00000265 RMS(Int)= 0.00007882 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007882 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.77315 -0.00283 -0.00143 -0.00668 -0.00812 2.76503 R2 2.76594 -0.00375 -0.00348 -0.01003 -0.01350 2.75244 R3 2.75343 -0.00454 -0.00155 -0.00488 -0.00644 2.74699 R4 2.88410 -0.00125 0.00016 -0.00054 -0.00039 2.88372 R5 2.08765 0.00008 0.00021 0.00052 0.00073 2.08838 R6 2.05776 0.00010 0.00033 0.00054 0.00087 2.05863 R7 2.28322 -0.00038 0.00024 0.00061 0.00085 2.28407 R8 2.56602 0.00180 -0.00153 -0.00118 -0.00271 2.56332 R9 1.84894 -0.00194 0.00007 -0.00024 -0.00017 1.84877 R10 2.88242 -0.00058 0.00028 -0.00062 -0.00034 2.88208 R11 2.09079 0.00003 0.00003 0.00003 0.00006 2.09086 R12 2.05429 0.00132 -0.00013 0.00081 0.00069 2.05498 R13 2.28983 -0.00236 0.00063 0.00080 0.00144 2.29127 R14 2.54467 0.00271 -0.00268 -0.00368 -0.00636 2.53831 R15 1.84801 -0.00181 0.00012 -0.00003 0.00009 1.84810 R16 2.90313 -0.00090 -0.00092 -0.00115 -0.00207 2.90106 R17 2.09469 -0.00008 -0.00034 -0.00017 -0.00051 2.09418 R18 2.06308 0.00166 -0.00017 0.00109 0.00092 2.06399 R19 2.30779 -0.00185 0.00089 0.00075 0.00164 2.30943 R20 2.59581 -0.00145 -0.00007 -0.00045 -0.00052 2.59529 R21 1.91340 -0.00102 -0.00006 0.00023 0.00017 1.91357 R22 1.91124 -0.00102 0.00004 0.00006 0.00010 1.91134 A1 1.97882 0.00300 0.00099 0.00386 0.00470 1.98352 A2 1.98985 -0.00081 0.00043 0.00095 0.00119 1.99104 A3 2.00619 -0.00236 0.00497 0.00786 0.01275 2.01894 A4 1.97356 -0.00426 0.00267 0.00440 0.00705 1.98061 A5 1.96141 0.00055 -0.00012 0.00004 -0.00006 1.96135 A6 1.90209 0.00169 0.00237 0.00613 0.00850 1.91059 A7 1.89701 0.00132 -0.00254 -0.00345 -0.00600 1.89100 A8 1.83606 0.00155 -0.00127 -0.00217 -0.00351 1.83255 A9 1.88779 -0.00069 -0.00129 -0.00552 -0.00684 1.88096 A10 2.19017 0.00034 -0.00088 -0.00302 -0.00398 2.18619 A11 1.95991 -0.00147 0.00037 0.00165 0.00194 1.96185 A12 2.13308 0.00114 0.00056 0.00148 0.00196 2.13504 A13 1.84896 0.00001 0.00098 0.00096 0.00194 1.85090 A14 2.00827 -0.00004 0.00405 0.01254 0.01656 2.02483 A15 1.94905 0.00129 0.00170 0.01202 0.01375 1.96281 A16 1.92980 -0.00205 0.00014 -0.00927 -0.00910 1.92070 A17 1.85667 0.00005 -0.00406 -0.01012 -0.01433 1.84234 A18 1.83664 0.00094 -0.00074 -0.00179 -0.00253 1.83411 A19 1.87520 -0.00017 -0.00164 -0.00517 -0.00685 1.86835 A20 2.15336 -0.00019 -0.00404 -0.01014 -0.01428 2.13908 A21 1.97578 0.00097 0.00264 0.01063 0.01318 1.98896 A22 2.15284 -0.00077 0.00114 0.00089 0.00193 2.15477 A23 1.85605 0.00000 0.00053 -0.00066 -0.00012 1.85592 A24 1.96765 -0.00137 -0.00094 0.01016 0.00919 1.97684 A25 1.98055 -0.00008 0.00260 0.00297 0.00558 1.98613 A26 1.87707 0.00070 -0.00061 0.00058 -0.00009 1.87698 A27 1.88037 0.00047 -0.00651 -0.01494 -0.02144 1.85893 A28 1.89155 0.00053 0.00439 0.00150 0.00586 1.89741 A29 1.86211 -0.00018 0.00151 -0.00060 0.00091 1.86302 A30 2.15275 0.00137 0.00111 0.00495 0.00576 2.15851 A31 1.99784 -0.00315 -0.00071 -0.00607 -0.00707 1.99076 A32 2.12995 0.00179 -0.00102 -0.00074 -0.00204 2.12791 A33 2.02630 0.00017 -0.00155 -0.00597 -0.00768 2.01862 A34 2.12440 -0.00052 0.00093 -0.00339 -0.00262 2.12178 A35 2.04331 0.00015 0.00055 -0.00346 -0.00309 2.04023 D1 -2.39384 -0.00141 0.02860 0.04911 0.07765 -2.31619 D2 1.73362 -0.00031 0.03002 0.05027 0.08025 1.81387 D3 -0.35862 -0.00093 0.03012 0.05303 0.08315 -0.27548 D4 1.54933 -0.00013 0.01973 0.03228 0.05202 1.60135 D5 -0.60639 0.00097 0.02115 0.03344 0.05462 -0.55178 D6 -2.69863 0.00034 0.02125 0.03620 0.05751 -2.64112 D7 1.43818 0.00078 -0.01408 -0.05126 -0.06530 1.37288 D8 -0.68047 -0.00027 -0.01302 -0.05667 -0.06983 -0.75030 D9 -2.76750 0.00046 -0.01217 -0.05183 -0.06404 -2.83154 D10 -2.51274 0.00026 -0.00735 -0.03756 -0.04479 -2.55752 D11 1.65179 -0.00079 -0.00629 -0.04297 -0.04931 1.60249 D12 -0.43524 -0.00006 -0.00543 -0.03814 -0.04352 -0.47876 D13 -2.71578 -0.00004 0.02136 0.01811 0.03949 -2.67629 D14 1.42361 0.00046 0.02881 0.02782 0.05666 1.48028 D15 -0.63167 0.00026 0.02584 0.02644 0.05230 -0.57937 D16 1.24025 -0.00128 0.01429 0.00296 0.01723 1.25747 D17 -0.90355 -0.00078 0.02175 0.01267 0.03440 -0.86915 D18 -2.95884 -0.00097 0.01877 0.01129 0.03004 -2.92880 D19 2.01007 0.00164 0.03922 0.09873 0.13794 2.14801 D20 -1.12500 0.00058 0.03412 0.08161 0.11574 -1.00926 D21 -2.08230 0.00031 0.03904 0.09931 0.13832 -1.94398 D22 1.06581 -0.00075 0.03394 0.08219 0.11612 1.18193 D23 -0.06380 0.00092 0.03570 0.09026 0.12597 0.06217 D24 3.08432 -0.00014 0.03060 0.07313 0.10377 -3.09510 D25 3.10303 0.00023 0.00211 0.01399 0.01614 3.11917 D26 -0.03228 -0.00078 -0.00278 -0.00247 -0.00529 -0.03757 D27 2.75715 -0.00082 0.08310 0.18892 0.27209 3.02924 D28 -0.43568 -0.00077 0.07643 0.21827 0.29473 -0.14095 D29 -1.35793 0.00086 0.08494 0.20517 0.29005 -1.06789 D30 1.73242 0.00091 0.07827 0.23452 0.31269 2.04510 D31 0.62854 0.00111 0.08099 0.19422 0.27527 0.90381 D32 -2.56430 0.00116 0.07432 0.22358 0.29791 -2.26639 D33 -3.10833 -0.00027 0.01310 0.00572 0.01875 -3.08957 D34 -0.01796 -0.00020 0.00632 0.03469 0.04108 0.02312 D35 -0.21701 0.00020 -0.04905 -0.18507 -0.23414 -0.45116 D36 3.00150 -0.00015 -0.03730 -0.15807 -0.19530 2.80620 D37 1.98181 -0.00049 -0.05128 -0.18534 -0.23666 1.74515 D38 -1.08286 -0.00084 -0.03954 -0.15834 -0.19782 -1.28068 D39 -2.29271 -0.00019 -0.05062 -0.19300 -0.24369 -2.53640 D40 0.92581 -0.00054 -0.03888 -0.16600 -0.20485 0.72096 D41 -3.10176 0.00134 -0.03132 -0.02076 -0.05203 3.12940 D42 -0.41448 0.00091 -0.03143 -0.05241 -0.08371 -0.49820 D43 0.11564 0.00101 -0.01979 0.00557 -0.01434 0.10129 D44 2.80291 0.00058 -0.01989 -0.02608 -0.04603 2.75689 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.634109 0.001800 NO RMS Displacement 0.149507 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463191 0.000000 3 C 2.499775 1.525997 0.000000 4 O 3.478274 2.432916 1.208678 0.000000 5 O 2.911580 2.397201 1.356448 2.248200 0.000000 6 C 1.456529 2.443777 3.650155 4.384442 4.300968 7 C 2.529050 3.210821 4.036257 4.406376 4.875452 8 O 3.653601 4.346951 5.219834 5.502101 6.087434 9 O 2.716512 3.049423 3.355165 3.469946 4.243605 10 C 1.453645 2.447352 3.306382 4.463860 3.149968 11 C 2.496539 3.768368 4.367625 5.457898 3.983767 12 O 2.853097 4.278414 4.887155 5.839685 4.690302 13 N 3.693765 4.774036 5.212831 6.348383 4.520449 14 H 2.143228 1.105125 2.147465 3.072836 2.718776 15 H 2.095278 1.089381 2.091838 2.507296 3.274377 16 H 3.791469 3.225565 1.879048 2.275031 0.978329 17 H 2.139405 2.630360 4.047506 4.718610 4.846950 18 H 2.095223 3.359459 4.522351 5.341700 4.954362 19 H 3.690238 3.958695 4.141838 4.032676 5.061897 20 H 2.154338 2.967588 4.090582 5.237868 4.034495 21 H 2.064742 2.490845 2.967073 4.173982 2.467376 22 H 4.497178 5.663549 6.036300 7.124355 5.310070 23 H 3.968877 4.790422 5.080133 6.235048 4.208637 6 7 8 9 10 6 C 0.000000 7 C 1.525131 0.000000 8 O 2.405530 1.212489 0.000000 9 O 2.407081 1.343216 2.251719 0.000000 10 C 2.463610 3.765976 4.773698 4.071511 0.000000 11 C 3.132585 4.172051 5.031615 4.504110 1.535175 12 O 3.015497 3.715944 4.388363 4.143864 2.435314 13 N 4.457540 5.544466 6.393802 5.818604 2.441760 14 H 3.093941 4.116828 5.181430 4.120220 2.575099 15 H 2.451147 2.860980 3.870885 2.718337 3.325859 16 H 5.125899 5.513171 6.710376 4.692208 4.082497 17 H 1.106435 2.110790 2.693194 3.072833 3.023629 18 H 1.087446 2.090914 2.621894 3.130583 2.536086 19 H 3.231505 1.870734 2.288078 0.977970 5.031832 20 H 2.728284 4.215153 5.076093 4.774067 1.108194 21 H 3.362657 4.565215 5.661177 4.619362 1.092219 22 H 5.122922 6.071626 6.825502 6.350695 3.361493 23 H 4.962103 6.110227 7.057152 6.263925 2.642011 11 12 13 14 15 11 C 0.000000 12 O 1.222096 0.000000 13 N 1.373369 2.270358 0.000000 14 H 4.077757 4.805110 4.877885 0.000000 15 H 4.580654 4.892872 5.701720 1.772834 0.000000 16 H 4.765112 5.398392 5.220804 3.585071 3.962036 17 H 3.945498 3.963018 5.177642 3.006721 2.368877 18 H 2.735668 2.388765 4.026630 3.888419 3.514002 19 H 5.364192 4.870250 6.678200 5.023523 3.495107 20 H 2.133477 2.987874 2.783437 2.770152 3.709162 21 H 2.150729 3.225680 2.583520 2.399654 3.541241 22 H 2.028766 2.463131 1.012617 5.847988 6.555140 23 H 2.088921 3.158070 1.011439 4.738326 5.807871 16 17 18 19 20 16 H 0.000000 17 H 5.704343 0.000000 18 H 5.796416 1.764153 0.000000 19 H 5.398273 3.800946 3.860310 0.000000 20 H 4.998232 2.939918 2.644699 5.719002 0.000000 21 H 3.383377 3.849378 3.595687 5.587775 1.765905 22 H 5.924538 5.910993 4.559833 7.138947 3.699001 23 H 4.865372 5.605063 4.701035 7.163620 2.970375 21 22 23 21 H 0.000000 22 H 3.562684 0.000000 23 H 2.359229 1.724835 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.063028 0.004360 0.537656 2 6 0 -0.846079 1.041996 1.025265 3 6 0 -1.156447 2.115693 -0.013731 4 8 0 -2.262418 2.415853 -0.397964 5 8 0 -0.038095 2.735291 -0.466876 6 6 0 -0.384333 -1.350017 0.832626 7 6 0 -1.474120 -1.907544 -0.077074 8 8 0 -1.853177 -3.057433 -0.012245 9 8 0 -1.992971 -1.003369 -0.924121 10 6 0 1.467014 0.275036 0.799651 11 6 0 2.411998 -0.395238 -0.207574 12 8 0 2.130057 -1.407830 -0.831021 13 7 0 3.668692 0.157119 -0.249589 14 1 0 -0.467063 1.539070 1.936618 15 1 0 -1.810263 0.595932 1.266361 16 1 0 -0.339669 3.382835 -1.135357 17 1 0 -0.776907 -1.450717 1.862162 18 1 0 0.446157 -2.045710 0.738626 19 1 0 -2.704939 -1.461697 -1.413469 20 1 0 1.803335 -0.042743 1.806626 21 1 0 1.609116 1.356704 0.747265 22 1 0 4.315644 -0.273952 -0.898453 23 1 0 3.827183 1.130261 -0.024010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7734918 0.6799546 0.4100940 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.2301905723 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.288556692 A.U. after 16 cycles Convg = 0.4399D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004454311 RMS 0.001236687 Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 9.82D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00056 0.00174 0.00464 0.00476 0.00679 Eigenvalues --- 0.01429 0.01853 0.02496 0.02840 0.03474 Eigenvalues --- 0.03971 0.04015 0.04021 0.04173 0.05440 Eigenvalues --- 0.06299 0.06342 0.06479 0.06499 0.07397 Eigenvalues --- 0.10288 0.10463 0.11164 0.13474 0.13692 Eigenvalues --- 0.14238 0.15993 0.16023 0.16484 0.17124 Eigenvalues --- 0.20287 0.21997 0.23265 0.24087 0.24428 Eigenvalues --- 0.24589 0.25098 0.26408 0.27352 0.30788 Eigenvalues --- 0.32431 0.33060 0.34089 0.34334 0.34595 Eigenvalues --- 0.34895 0.35114 0.35758 0.36903 0.37593 Eigenvalues --- 0.37941 0.42107 0.59574 0.61452 0.65458 Eigenvalues --- 0.73494 0.76723 0.79222 0.89249 0.93306 Eigenvalues --- 0.94395 0.99292 1.505531000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.492 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.46287 -1.19638 0.73351 Cosine: 0.888 > 0.840 Length: 1.204 GDIIS step was calculated using 3 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.11844750 RMS(Int)= 0.00586608 Iteration 2 RMS(Cart)= 0.00901059 RMS(Int)= 0.00011316 Iteration 3 RMS(Cart)= 0.00004566 RMS(Int)= 0.00010919 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010919 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76503 -0.00138 -0.00117 -0.00942 -0.01058 2.75445 R2 2.75244 -0.00234 0.00015 -0.01420 -0.01405 2.73839 R3 2.74699 -0.00180 -0.00040 -0.00710 -0.00750 2.73950 R4 2.88372 -0.00097 -0.00046 -0.00247 -0.00293 2.88079 R5 2.08838 -0.00050 -0.00004 -0.00019 -0.00023 2.08815 R6 2.05863 0.00066 -0.00023 0.00166 0.00142 2.06005 R7 2.28407 -0.00034 -0.00005 0.00027 0.00022 2.28429 R8 2.56332 0.00173 0.00168 0.00025 0.00193 2.56524 R9 1.84877 -0.00205 -0.00020 -0.00306 -0.00326 1.84551 R10 2.88208 -0.00091 -0.00072 -0.00218 -0.00291 2.87917 R11 2.09086 -0.00019 -0.00002 -0.00088 -0.00091 2.08995 R12 2.05498 0.00209 0.00050 0.00636 0.00686 2.06183 R13 2.29127 -0.00201 -0.00062 -0.00240 -0.00301 2.28826 R14 2.53831 0.00445 0.00226 0.00254 0.00480 2.54311 R15 1.84810 -0.00177 -0.00017 -0.00247 -0.00264 1.84546 R16 2.90106 -0.00065 0.00079 -0.00412 -0.00334 2.89772 R17 2.09418 0.00025 0.00045 0.00020 0.00065 2.09484 R18 2.06399 0.00088 0.00088 0.00262 0.00349 2.06749 R19 2.30943 -0.00204 -0.00096 -0.00107 -0.00203 2.30739 R20 2.59529 -0.00072 -0.00019 -0.00246 -0.00265 2.59264 R21 1.91357 -0.00058 0.00016 -0.00122 -0.00105 1.91252 R22 1.91134 -0.00115 -0.00001 -0.00235 -0.00236 1.90899 A1 1.98352 0.00245 0.00005 0.01318 0.01339 1.99691 A2 1.99104 0.00031 -0.00061 -0.00716 -0.00753 1.98350 A3 2.01894 -0.00278 -0.00361 -0.00436 -0.00786 2.01108 A4 1.98061 -0.00336 -0.00192 -0.00756 -0.00950 1.97111 A5 1.96135 0.00035 0.00034 -0.00328 -0.00303 1.95833 A6 1.91059 0.00126 -0.00077 0.01513 0.01439 1.92498 A7 1.89100 0.00093 0.00224 -0.00631 -0.00413 1.88687 A8 1.83255 0.00174 0.00062 0.00903 0.00974 1.84229 A9 1.88096 -0.00072 -0.00057 -0.00629 -0.00680 1.87416 A10 2.18619 0.00026 -0.00024 -0.00584 -0.00625 2.17994 A11 1.96185 -0.00158 0.00032 0.00147 0.00162 1.96347 A12 2.13504 0.00131 -0.00024 0.00383 0.00341 2.13846 A13 1.85090 -0.00042 -0.00081 0.00274 0.00193 1.85283 A14 2.02483 -0.00268 -0.00052 -0.00439 -0.00527 2.01956 A15 1.96281 0.00154 0.00328 0.02734 0.03053 1.99333 A16 1.92070 -0.00148 -0.00469 -0.03089 -0.03563 1.88507 A17 1.84234 0.00103 0.00152 0.01047 0.01175 1.85409 A18 1.83411 0.00200 0.00009 -0.00105 -0.00131 1.83280 A19 1.86835 -0.00016 0.00026 -0.00185 -0.00128 1.86707 A20 2.13908 0.00079 0.00144 -0.00443 -0.00308 2.13599 A21 1.98896 -0.00043 0.00078 0.00892 0.00961 1.99857 A22 2.15477 -0.00036 -0.00136 -0.00497 -0.00642 2.14835 A23 1.85592 -0.00054 -0.00092 -0.00080 -0.00172 1.85421 A24 1.97684 -0.00202 0.00695 -0.00225 0.00471 1.98155 A25 1.98613 -0.00063 -0.00220 -0.00355 -0.00563 1.98050 A26 1.87698 0.00105 0.00106 0.00608 0.00715 1.88413 A27 1.85893 0.00129 0.00249 -0.00947 -0.00701 1.85192 A28 1.89741 0.00081 -0.00668 0.00870 0.00193 1.89934 A29 1.86302 -0.00036 -0.00257 0.00134 -0.00130 1.86172 A30 2.15851 -0.00075 0.00122 0.00214 0.00359 2.16210 A31 1.99076 -0.00087 -0.00260 -0.00830 -0.01068 1.98008 A32 2.12791 0.00172 0.00109 0.00742 0.00872 2.13663 A33 2.01862 0.00066 -0.00052 0.00140 0.00078 2.01940 A34 2.12178 -0.00081 -0.00295 -0.00467 -0.00773 2.11405 A35 2.04023 -0.00005 -0.00239 0.00202 -0.00050 2.03973 D1 -2.31619 -0.00169 -0.01970 0.04573 0.02609 -2.29010 D2 1.81387 -0.00059 -0.02147 0.06267 0.04122 1.85509 D3 -0.27548 -0.00075 -0.02046 0.06246 0.04200 -0.23348 D4 1.60135 -0.00040 -0.01405 0.04589 0.03186 1.63321 D5 -0.55178 0.00070 -0.01581 0.06284 0.04699 -0.50479 D6 -2.64112 0.00053 -0.01480 0.06263 0.04777 -2.59335 D7 1.37288 -0.00007 -0.00353 -0.15831 -0.16186 1.21102 D8 -0.75030 -0.00064 -0.00795 -0.19176 -0.19983 -0.95013 D9 -2.83154 -0.00043 -0.00725 -0.18624 -0.19317 -3.02471 D10 -2.55752 0.00009 -0.00764 -0.15959 -0.16736 -2.72489 D11 1.60249 -0.00048 -0.01206 -0.19304 -0.20534 1.39715 D12 -0.47876 -0.00026 -0.01135 -0.18752 -0.19868 -0.67743 D13 -2.67629 -0.00019 -0.02148 0.00568 -0.01581 -2.69210 D14 1.48028 0.00017 -0.02859 0.02293 -0.00572 1.47456 D15 -0.57937 0.00030 -0.02485 0.01931 -0.00550 -0.58488 D16 1.25747 -0.00130 -0.01760 -0.00213 -0.01971 1.23776 D17 -0.86915 -0.00095 -0.02471 0.01512 -0.00962 -0.87877 D18 -2.92880 -0.00082 -0.02096 0.01151 -0.00940 -2.93820 D19 2.14801 0.00131 -0.01375 0.14202 0.12822 2.27622 D20 -1.00926 0.00084 -0.01381 0.10347 0.08966 -0.91960 D21 -1.94398 0.00007 -0.01300 0.12745 0.11447 -1.82951 D22 1.18193 -0.00041 -0.01306 0.08890 0.07591 1.25785 D23 0.06217 0.00051 -0.01221 0.12183 0.10957 0.17174 D24 -3.09510 0.00003 -0.01227 0.08328 0.07101 -3.02409 D25 3.11917 -0.00001 0.00335 0.01425 0.01766 3.13684 D26 -0.03757 -0.00048 0.00323 -0.02310 -0.01994 -0.05751 D27 3.02924 -0.00074 -0.03852 0.15131 0.11277 -3.14117 D28 -0.14095 -0.00083 -0.01613 0.13307 0.11687 -0.02408 D29 -1.06789 0.00025 -0.03352 0.19236 0.15891 -0.90898 D30 2.04510 0.00017 -0.01113 0.17411 0.16301 2.20811 D31 0.90381 0.00132 -0.03237 0.19415 0.16178 1.06559 D32 -2.26639 0.00124 -0.00999 0.17590 0.16588 -2.10050 D33 -3.08957 -0.00067 -0.01666 0.00578 -0.01096 -3.10053 D34 0.02312 -0.00074 0.00582 -0.01265 -0.00676 0.01636 D35 -0.45116 0.00089 -0.01028 0.00066 -0.00956 -0.46071 D36 2.80620 -0.00022 -0.01508 -0.01182 -0.02687 2.77932 D37 1.74515 -0.00033 -0.00626 -0.01246 -0.01880 1.72635 D38 -1.28068 -0.00144 -0.01106 -0.02494 -0.03612 -1.31680 D39 -2.53640 0.00030 -0.01149 -0.01153 -0.02295 -2.55934 D40 0.72096 -0.00081 -0.01629 -0.02401 -0.04026 0.68069 D41 3.12940 0.00184 0.03838 0.00296 0.04127 -3.11252 D42 -0.49820 0.00140 0.02434 0.00085 0.02517 -0.47302 D43 0.10129 0.00093 0.03348 -0.00890 0.02459 0.12589 D44 2.75689 0.00049 0.01944 -0.01102 0.00850 2.76538 Item Value Threshold Converged? Maximum Force 0.004454 0.000450 NO RMS Force 0.001237 0.000300 NO Maximum Displacement 0.464823 0.001800 NO RMS Displacement 0.117892 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.457590 0.000000 3 C 2.486038 1.524449 0.000000 4 O 3.501668 2.427727 1.208796 0.000000 5 O 2.855884 2.397998 1.357469 2.251312 0.000000 6 C 1.449095 2.443464 3.630299 4.412017 4.229160 7 C 2.517334 3.117883 3.937087 4.355795 4.752503 8 O 3.642127 4.238626 5.105728 5.423359 5.961344 9 O 2.711952 2.943147 3.228339 3.398154 4.097741 10 C 1.449679 2.433347 3.301583 4.477534 3.127557 11 C 2.495630 3.760986 4.369401 5.507254 3.931022 12 O 2.860208 4.282277 4.895679 5.919429 4.617693 13 N 3.680427 4.747105 5.193793 6.365343 4.460922 14 H 2.136100 1.105001 2.142941 3.028199 2.750353 15 H 2.101227 1.090134 2.098487 2.515208 3.278700 16 H 3.751758 3.225119 1.879998 2.281327 0.976603 17 H 2.153466 2.738122 4.152071 4.879737 4.880776 18 H 2.065870 3.358641 4.450325 5.311723 4.808499 19 H 3.683559 3.832862 3.995632 3.926005 4.908500 20 H 2.147253 2.947151 4.084488 5.230405 4.040709 21 H 2.067916 2.484512 2.978761 4.185280 2.491210 22 H 4.485441 5.636288 6.007568 7.142761 5.220426 23 H 3.933759 4.737947 5.039792 6.214389 4.153701 6 7 8 9 10 6 C 0.000000 7 C 1.523593 0.000000 8 O 2.400793 1.210896 0.000000 9 O 2.415279 1.345757 2.248721 0.000000 10 C 2.447877 3.786605 4.805258 4.099266 0.000000 11 C 3.109672 4.268211 5.161425 4.620071 1.533409 12 O 2.994630 3.867735 4.587084 4.323006 2.435087 13 N 4.434927 5.634750 6.529599 5.921119 2.430649 14 H 3.109076 4.032515 5.077574 4.016314 2.543003 15 H 2.467570 2.740556 3.716840 2.587858 3.311956 16 H 5.065911 5.403673 6.594471 4.559628 4.072577 17 H 1.105955 2.118125 2.644855 3.145038 2.938188 18 H 1.091075 2.091159 2.671865 3.082983 2.540910 19 H 3.234954 1.870764 2.281309 0.976574 5.066553 20 H 2.710275 4.210908 5.078130 4.774041 1.108539 21 H 3.354975 4.573841 5.676830 4.633325 1.094067 22 H 5.107263 6.194672 7.011248 6.484396 3.352170 23 H 4.921681 6.155191 7.140703 6.316677 2.613977 11 12 13 14 15 11 C 0.000000 12 O 1.221020 0.000000 13 N 1.371967 2.273635 0.000000 14 H 4.046484 4.788538 4.820239 0.000000 15 H 4.582495 4.913453 5.683296 1.768932 0.000000 16 H 4.737272 5.354534 5.181755 3.600118 3.967665 17 H 3.814336 3.826431 5.038469 3.109368 2.537276 18 H 2.662544 2.247704 3.983802 3.945961 3.536602 19 H 5.512511 5.097373 6.820129 4.891808 3.327903 20 H 2.126825 2.975715 2.782492 2.740153 3.673618 21 H 2.151970 3.231625 2.558776 2.357875 3.532824 22 H 2.027551 2.471391 1.012060 5.790825 6.542523 23 H 2.082223 3.156645 1.010192 4.650682 5.759994 16 17 18 19 20 16 H 0.000000 17 H 5.755983 0.000000 18 H 5.647075 1.765836 0.000000 19 H 5.254724 3.857052 3.821349 0.000000 20 H 5.008031 2.798842 2.732402 5.718701 0.000000 21 H 3.410604 3.806684 3.594669 5.605960 1.766803 22 H 5.854088 5.772582 4.505369 7.326526 3.704908 23 H 4.828242 5.467501 4.656812 7.248497 2.958442 21 22 23 21 H 0.000000 22 H 3.534296 0.000000 23 H 2.311412 1.723035 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091563 -0.035154 0.497556 2 6 0 -0.798688 0.996730 1.014503 3 6 0 -1.088222 2.095335 -0.001954 4 8 0 -2.190541 2.502888 -0.284763 5 8 0 0.044298 2.631189 -0.524431 6 6 0 -0.372274 -1.390592 0.715544 7 6 0 -1.596597 -1.807808 -0.089627 8 8 0 -2.085599 -2.912029 -0.001082 9 8 0 -2.101528 -0.841751 -0.878830 10 6 0 1.489530 0.196234 0.803691 11 6 0 2.451534 -0.459013 -0.194579 12 8 0 2.178299 -1.450661 -0.852506 13 7 0 3.703768 0.101526 -0.194423 14 1 0 -0.400712 1.471559 1.929478 15 1 0 -1.768908 0.567865 1.265781 16 1 0 -0.245964 3.313749 -1.159736 17 1 0 -0.601247 -1.627302 1.771326 18 1 0 0.418980 -2.072605 0.400554 19 1 0 -2.893934 -1.222727 -1.303857 20 1 0 1.788827 -0.171322 1.805780 21 1 0 1.660800 1.276810 0.801731 22 1 0 4.359161 -0.288097 -0.859944 23 1 0 3.844549 1.065067 0.074386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8108830 0.6587178 0.4085909 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 845.3386552513 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.289320873 A.U. after 13 cycles Convg = 0.6416D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003796727 RMS 0.000958263 Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 6.55D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00236 0.00406 0.00609 0.00685 Eigenvalues --- 0.01419 0.02004 0.02081 0.02794 0.03380 Eigenvalues --- 0.03853 0.03988 0.04093 0.04221 0.05410 Eigenvalues --- 0.06118 0.06319 0.06481 0.06512 0.07469 Eigenvalues --- 0.09914 0.10373 0.11100 0.13228 0.13604 Eigenvalues --- 0.14276 0.16008 0.16018 0.16224 0.17004 Eigenvalues --- 0.20071 0.20622 0.22426 0.24308 0.24476 Eigenvalues --- 0.25013 0.25355 0.26356 0.27320 0.30289 Eigenvalues --- 0.32431 0.33842 0.34129 0.34344 0.34583 Eigenvalues --- 0.34684 0.35201 0.35541 0.36900 0.37655 Eigenvalues --- 0.38016 0.42916 0.59601 0.61442 0.65403 Eigenvalues --- 0.73592 0.76721 0.78070 0.89391 0.92981 Eigenvalues --- 0.94384 0.99288 1.533311000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.84985 0.35598 -0.20583 Cosine: 0.987 > 0.840 Length: 1.049 GDIIS step was calculated using 3 of the last 23 vectors. Iteration 1 RMS(Cart)= 0.13471356 RMS(Int)= 0.01167334 Iteration 2 RMS(Cart)= 0.01889708 RMS(Int)= 0.00025820 Iteration 3 RMS(Cart)= 0.00035029 RMS(Int)= 0.00011189 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00011189 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75445 0.00380 -0.00008 0.00255 0.00247 2.75692 R2 2.73839 0.00284 -0.00067 0.00119 0.00052 2.73892 R3 2.73950 0.00197 -0.00020 0.00796 0.00776 2.74726 R4 2.88079 -0.00001 0.00036 -0.00215 -0.00179 2.87900 R5 2.08815 -0.00043 0.00019 -0.00047 -0.00029 2.08786 R6 2.06005 -0.00017 -0.00003 0.00177 0.00174 2.06180 R7 2.28429 -0.00011 0.00014 -0.00077 -0.00063 2.28367 R8 2.56524 0.00024 -0.00085 0.00464 0.00380 2.56904 R9 1.84551 -0.00067 0.00046 -0.00307 -0.00261 1.84290 R10 2.87917 -0.00073 0.00037 -0.00650 -0.00614 2.87304 R11 2.08995 0.00040 0.00015 -0.00021 -0.00006 2.08990 R12 2.06183 0.00089 -0.00089 0.00691 0.00602 2.06785 R13 2.28826 0.00092 0.00075 -0.00113 -0.00038 2.28788 R14 2.54311 0.00360 -0.00203 0.00903 0.00700 2.55011 R15 1.84546 -0.00052 0.00041 -0.00253 -0.00211 1.84334 R16 2.89772 0.00172 0.00008 0.00203 0.00210 2.89983 R17 2.09484 0.00074 -0.00020 0.00210 0.00190 2.09673 R18 2.06749 -0.00064 -0.00034 -0.00180 -0.00214 2.06535 R19 2.30739 -0.00000 0.00064 -0.00088 -0.00024 2.30715 R20 2.59264 0.00039 0.00029 -0.00086 -0.00057 2.59208 R21 1.91252 0.00010 0.00019 0.00018 0.00038 1.91289 R22 1.90899 -0.00017 0.00037 -0.00158 -0.00120 1.90778 A1 1.99691 0.00112 -0.00104 -0.00916 -0.01050 1.98640 A2 1.98350 0.00019 0.00138 -0.00192 -0.00103 1.98248 A3 2.01108 -0.00166 0.00380 -0.02362 -0.02004 1.99105 A4 1.97111 0.00098 0.00288 0.00689 0.00974 1.98085 A5 1.95833 -0.00033 0.00044 -0.00036 0.00010 1.95842 A6 1.92498 0.00005 -0.00041 -0.00054 -0.00103 1.92395 A7 1.88687 -0.00069 -0.00062 -0.00501 -0.00561 1.88126 A8 1.84229 0.00019 -0.00219 0.00783 0.00558 1.84787 A9 1.87416 -0.00023 -0.00039 -0.00919 -0.00958 1.86458 A10 2.17994 0.00145 0.00012 -0.00013 -0.00005 2.17990 A11 1.96347 -0.00155 0.00016 -0.00006 0.00006 1.96352 A12 2.13846 0.00015 -0.00011 -0.00012 -0.00027 2.13818 A13 1.85283 -0.00092 0.00011 -0.00626 -0.00615 1.84668 A14 2.01956 0.00066 0.00420 -0.00831 -0.00410 2.01547 A15 1.99333 -0.00121 -0.00175 0.00696 0.00519 1.99852 A16 1.88507 0.00023 0.00348 -0.01468 -0.01112 1.87394 A17 1.85409 0.00031 -0.00471 0.00679 0.00200 1.85608 A18 1.83280 -0.00028 -0.00032 0.00670 0.00646 1.83926 A19 1.86707 0.00035 -0.00122 0.00348 0.00225 1.86932 A20 2.13599 0.00138 -0.00248 0.00515 0.00238 2.13837 A21 1.99857 -0.00164 0.00127 -0.00087 0.00011 1.99868 A22 2.14835 0.00029 0.00136 -0.00343 -0.00235 2.14600 A23 1.85421 -0.00047 0.00023 -0.00739 -0.00715 1.84705 A24 1.98155 0.00037 0.00118 0.00035 0.00150 1.98306 A25 1.98050 -0.00125 0.00199 -0.01399 -0.01199 1.96851 A26 1.88413 -0.00003 -0.00109 0.00716 0.00602 1.89014 A27 1.85192 0.00132 -0.00336 0.00794 0.00458 1.85650 A28 1.89934 -0.00037 0.00092 0.00444 0.00530 1.90464 A29 1.86172 -0.00005 0.00038 -0.00586 -0.00548 1.85624 A30 2.16210 0.00015 0.00065 -0.00016 0.00048 2.16258 A31 1.98008 0.00153 0.00015 0.00205 0.00220 1.98228 A32 2.13663 -0.00164 -0.00173 -0.00099 -0.00272 2.13392 A33 2.01940 0.00097 -0.00170 0.00307 0.00101 2.02040 A34 2.11405 -0.00051 0.00062 -0.01421 -0.01394 2.10011 A35 2.03973 -0.00038 -0.00056 -0.00750 -0.00847 2.03126 D1 -2.29010 -0.00132 0.01207 -0.10501 -0.09300 -2.38309 D2 1.85509 -0.00090 0.01033 -0.10331 -0.09302 1.76207 D3 -0.23348 -0.00042 0.01081 -0.09108 -0.08030 -0.31378 D4 1.63321 -0.00019 0.00592 -0.05668 -0.05072 1.58249 D5 -0.50479 0.00024 0.00419 -0.05498 -0.05075 -0.55553 D6 -2.59335 0.00071 0.00466 -0.04275 -0.03803 -2.63138 D7 1.21102 0.00056 0.01086 0.00761 0.01840 1.22942 D8 -0.95013 0.00062 0.01563 -0.00090 0.01457 -0.93556 D9 -3.02471 0.00077 0.01582 0.00059 0.01626 -3.00845 D10 -2.72489 0.00027 0.01591 -0.03148 -0.01538 -2.74027 D11 1.39715 0.00033 0.02068 -0.03999 -0.01921 1.37793 D12 -0.67743 0.00048 0.02087 -0.03851 -0.01752 -0.69496 D13 -2.69210 0.00035 0.01050 -0.03144 -0.02094 -2.71304 D14 1.47456 -0.00074 0.01252 -0.03150 -0.01898 1.45558 D15 -0.58488 0.00009 0.01159 -0.02061 -0.00900 -0.59388 D16 1.23776 0.00020 0.00651 0.01052 0.01701 1.25477 D17 -0.87877 -0.00088 0.00853 0.01046 0.01898 -0.85979 D18 -2.93820 -0.00006 0.00760 0.02135 0.02895 -2.90925 D19 2.27622 0.00018 0.00914 0.07519 0.08436 2.36058 D20 -0.91960 0.00113 0.01036 0.06884 0.07924 -0.84036 D21 -1.82951 -0.00008 0.01128 0.07578 0.08705 -1.74247 D22 1.25785 0.00088 0.01250 0.06943 0.08193 1.33978 D23 0.17174 -0.00056 0.00948 0.06677 0.07622 0.24795 D24 -3.02409 0.00039 0.01070 0.06042 0.07110 -2.95299 D25 3.13684 -0.00058 0.00067 0.00578 0.00647 -3.13988 D26 -0.05751 0.00039 0.00191 -0.00039 0.00150 -0.05601 D27 -3.14117 0.00036 0.03907 0.15462 0.19368 -2.94749 D28 -0.02408 0.00145 0.04311 0.19240 0.23552 0.21144 D29 -0.90898 -0.00051 0.03584 0.16342 0.19923 -0.70975 D30 2.20811 0.00058 0.03988 0.20120 0.24107 2.44918 D31 1.06559 -0.00011 0.03237 0.17303 0.20541 1.27100 D32 -2.10050 0.00098 0.03641 0.21082 0.24726 -1.85325 D33 -3.10053 -0.00120 0.00550 -0.04082 -0.03528 -3.13581 D34 0.01636 -0.00008 0.00947 -0.00260 0.00684 0.02320 D35 -0.46071 0.00005 -0.04676 -0.14996 -0.19669 -0.65740 D36 2.77932 -0.00031 -0.03616 -0.15998 -0.19613 2.58319 D37 1.72635 -0.00032 -0.04589 -0.16172 -0.20762 1.51874 D38 -1.31680 -0.00068 -0.03529 -0.17175 -0.20705 -1.52385 D39 -2.55934 0.00012 -0.04671 -0.16239 -0.20911 -2.76845 D40 0.68069 -0.00024 -0.03612 -0.17241 -0.20855 0.47215 D41 -3.11252 0.00090 -0.01691 0.05387 0.03687 -3.07565 D42 -0.47302 0.00098 -0.02101 0.01256 -0.00836 -0.48138 D43 0.12589 0.00043 -0.00664 0.04396 0.03722 0.16311 D44 2.76538 0.00051 -0.01075 0.00265 -0.00800 2.75738 Item Value Threshold Converged? Maximum Force 0.003797 0.000450 NO RMS Force 0.000958 0.000300 NO Maximum Displacement 0.508752 0.001800 NO RMS Displacement 0.143186 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458898 0.000000 3 C 2.494312 1.523501 0.000000 4 O 3.532209 2.426547 1.208464 0.000000 5 O 2.831595 2.398864 1.359478 2.252650 0.000000 6 C 1.449372 2.436491 3.664713 4.491185 4.223499 7 C 2.511550 3.112485 4.011904 4.500987 4.787880 8 O 3.631196 4.162337 5.126855 5.502585 5.978950 9 O 2.718154 3.083836 3.448878 3.744006 4.202311 10 C 1.453787 2.437060 3.283695 4.469843 3.075499 11 C 2.501197 3.770835 4.376556 5.534689 3.896476 12 O 2.914356 4.347948 5.030539 6.101340 4.720725 13 N 3.647015 4.701543 5.064343 6.234841 4.256694 14 H 2.137199 1.104848 2.137807 2.993374 2.783855 15 H 2.102339 1.091055 2.102578 2.526647 3.279374 16 H 3.738359 3.221666 1.876574 2.276687 0.975220 17 H 2.157201 2.726874 4.169897 4.937877 4.861424 18 H 2.060342 3.350942 4.478610 5.389558 4.788321 19 H 3.683241 3.938840 4.200463 4.272610 5.018631 20 H 2.143379 2.933789 4.047499 5.197878 3.980014 21 H 2.075009 2.496473 2.946895 4.147939 2.432314 22 H 4.451024 5.590900 5.886174 7.021236 5.027464 23 H 3.842974 4.628006 4.786534 5.937497 3.809175 6 7 8 9 10 6 C 0.000000 7 C 1.520346 0.000000 8 O 2.399228 1.210696 0.000000 9 O 2.415603 1.349463 2.250424 0.000000 10 C 2.435878 3.777621 4.810406 4.071976 0.000000 11 C 3.105919 4.269187 5.233815 4.508649 1.534523 12 O 3.000454 3.920248 4.724722 4.259502 2.436299 13 N 4.440745 5.612443 6.601611 5.736125 2.433101 14 H 3.062710 3.987863 4.937701 4.145884 2.559036 15 H 2.467235 2.715979 3.586336 2.763008 3.324182 16 H 5.082147 5.474872 6.653018 4.703710 4.024556 17 H 1.105925 2.116817 2.585997 3.218539 2.918651 18 H 1.094261 2.095575 2.752806 2.993706 2.517131 19 H 3.230591 1.868326 2.275577 0.975456 5.041673 20 H 2.674992 4.175571 5.038308 4.751956 1.109543 21 H 3.347224 4.575648 5.676291 4.647074 1.092937 22 H 5.111899 6.169456 7.105097 6.256984 3.354159 23 H 4.883870 6.063422 7.131039 6.064914 2.605917 11 12 13 14 15 11 C 0.000000 12 O 1.220893 0.000000 13 N 1.371668 2.271567 0.000000 14 H 4.068584 4.823771 4.828644 0.000000 15 H 4.590966 4.966900 5.650236 1.763300 0.000000 16 H 4.714359 5.497559 4.955271 3.616597 3.965258 17 H 3.801341 3.783229 5.070242 3.034487 2.557180 18 H 2.641679 2.199939 4.000998 3.904985 3.537416 19 H 5.419537 5.060894 6.648769 4.989109 3.451231 20 H 2.132030 2.905172 2.885876 2.721664 3.679425 21 H 2.156015 3.265828 2.508851 2.404154 3.550969 22 H 2.028063 2.471371 1.012259 5.798993 6.503597 23 H 2.073435 3.148048 1.009555 4.638546 5.663692 16 17 18 19 20 16 H 0.000000 17 H 5.752770 0.000000 18 H 5.652414 1.769836 0.000000 19 H 5.415071 3.913153 3.748060 0.000000 20 H 4.945786 2.748608 2.691595 5.691524 0.000000 21 H 3.344926 3.785411 3.574647 5.618983 1.763099 22 H 5.637112 5.804258 4.522568 7.113671 3.796577 23 H 4.433355 5.478635 4.641003 7.001084 3.108765 21 22 23 21 H 0.000000 22 H 3.495585 0.000000 23 H 2.235550 1.718163 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.051428 -0.044476 0.470529 2 6 0 -0.783073 1.038534 0.979528 3 6 0 -0.916193 2.208473 0.012792 4 8 0 -1.951149 2.774868 -0.248834 5 8 0 0.283034 2.610813 -0.485362 6 6 0 -0.496389 -1.365517 0.705958 7 6 0 -1.727508 -1.718516 -0.113303 8 8 0 -2.402797 -2.697050 0.115261 9 8 0 -1.990562 -0.864984 -1.124904 10 6 0 1.455282 0.087209 0.824579 11 6 0 2.403112 -0.639956 -0.138545 12 8 0 2.155508 -1.719454 -0.652312 13 7 0 3.620285 -0.023591 -0.280167 14 1 0 -0.411113 1.435823 1.941036 15 1 0 -1.798494 0.681020 1.157024 16 1 0 0.085902 3.355379 -1.083538 17 1 0 -0.754393 -1.573805 1.761003 18 1 0 0.266456 -2.092719 0.411590 19 1 0 -2.797289 -1.203895 -1.556001 20 1 0 1.681024 -0.301982 1.838805 21 1 0 1.706973 1.150660 0.839967 22 1 0 4.249769 -0.442290 -0.953301 23 1 0 3.705518 0.973368 -0.145968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7824026 0.6685935 0.4064991 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.1997917625 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.290307680 A.U. after 15 cycles Convg = 0.4914D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003348037 RMS 0.000773601 Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 7.90D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00057 0.00201 0.00386 0.00617 0.00689 Eigenvalues --- 0.01367 0.01912 0.02133 0.02796 0.03499 Eigenvalues --- 0.03856 0.03990 0.04113 0.04270 0.05369 Eigenvalues --- 0.06066 0.06360 0.06488 0.06587 0.07482 Eigenvalues --- 0.09605 0.10439 0.11066 0.13254 0.13651 Eigenvalues --- 0.14216 0.15973 0.16036 0.16204 0.16982 Eigenvalues --- 0.19769 0.20453 0.22650 0.24032 0.24435 Eigenvalues --- 0.24983 0.25719 0.26430 0.27281 0.30322 Eigenvalues --- 0.32602 0.33691 0.34092 0.34364 0.34511 Eigenvalues --- 0.34790 0.35158 0.35517 0.36978 0.37601 Eigenvalues --- 0.38032 0.42479 0.59619 0.61449 0.65407 Eigenvalues --- 0.73529 0.76726 0.78129 0.89398 0.92635 Eigenvalues --- 0.94489 0.99310 1.530471000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.926 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.36611 -0.36611 Cosine: 0.926 > 0.500 Length: 1.138 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.10846441 RMS(Int)= 0.00506035 Iteration 2 RMS(Cart)= 0.00794461 RMS(Int)= 0.00012947 Iteration 3 RMS(Cart)= 0.00003483 RMS(Int)= 0.00012773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012773 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75692 0.00171 0.00091 0.00347 0.00438 2.76129 R2 2.73892 0.00335 0.00019 0.01207 0.01226 2.75118 R3 2.74726 0.00168 0.00284 0.00467 0.00751 2.75477 R4 2.87900 0.00020 -0.00066 0.00032 -0.00034 2.87866 R5 2.08786 0.00048 -0.00011 0.00241 0.00230 2.09016 R6 2.06180 -0.00025 0.00064 -0.00142 -0.00079 2.06101 R7 2.28367 -0.00004 -0.00023 -0.00050 -0.00073 2.28293 R8 2.56904 -0.00084 0.00139 0.00133 0.00272 2.57176 R9 1.84290 0.00083 -0.00096 0.00045 -0.00051 1.84239 R10 2.87304 -0.00018 -0.00225 -0.00131 -0.00356 2.86948 R11 2.08990 -0.00040 -0.00002 -0.00098 -0.00100 2.08890 R12 2.06785 0.00003 0.00220 0.00026 0.00247 2.07032 R13 2.28788 0.00167 -0.00014 0.00091 0.00077 2.28866 R14 2.55011 0.00125 0.00256 0.00464 0.00720 2.55732 R15 1.84334 0.00055 -0.00077 -0.00006 -0.00083 1.84251 R16 2.89983 0.00046 0.00077 0.00093 0.00171 2.90153 R17 2.09673 0.00008 0.00069 0.00079 0.00148 2.09822 R18 2.06535 -0.00069 -0.00078 -0.00275 -0.00354 2.06182 R19 2.30715 0.00158 -0.00009 0.00216 0.00207 2.30922 R20 2.59208 0.00051 -0.00021 0.00086 0.00066 2.59273 R21 1.91289 0.00033 0.00014 0.00010 0.00024 1.91313 R22 1.90778 0.00061 -0.00044 0.00073 0.00029 1.90808 A1 1.98640 -0.00003 -0.00385 -0.00715 -0.01172 1.97468 A2 1.98248 -0.00054 -0.00038 -0.01425 -0.01534 1.96713 A3 1.99105 0.00053 -0.00734 -0.00940 -0.01734 1.97371 A4 1.98085 0.00093 0.00357 0.00294 0.00648 1.98733 A5 1.95842 0.00022 0.00004 0.00636 0.00637 1.96480 A6 1.92395 -0.00045 -0.00038 -0.00715 -0.00753 1.91642 A7 1.88126 -0.00051 -0.00205 0.00181 -0.00029 1.88097 A8 1.84787 -0.00038 0.00204 -0.00413 -0.00209 1.84578 A9 1.86458 0.00011 -0.00351 -0.00047 -0.00397 1.86061 A10 2.17990 0.00008 -0.00002 -0.00029 -0.00031 2.17959 A11 1.96352 0.00051 0.00002 0.00578 0.00580 1.96932 A12 2.13818 -0.00054 -0.00010 -0.00513 -0.00523 2.13295 A13 1.84668 -0.00014 -0.00225 0.00066 -0.00159 1.84510 A14 2.01547 -0.00070 -0.00150 -0.00175 -0.00325 2.01221 A15 1.99852 -0.00081 0.00190 -0.00853 -0.00663 1.99189 A16 1.87394 0.00082 -0.00407 -0.00164 -0.00570 1.86824 A17 1.85608 0.00047 0.00073 0.00176 0.00246 1.85854 A18 1.83926 0.00019 0.00236 0.00501 0.00735 1.84661 A19 1.86932 0.00015 0.00082 0.00699 0.00778 1.87710 A20 2.13837 0.00196 0.00087 0.01102 0.01179 2.15016 A21 1.99868 -0.00267 0.00004 -0.00893 -0.00900 1.98968 A22 2.14600 0.00072 -0.00086 -0.00195 -0.00292 2.14308 A23 1.84705 -0.00066 -0.00262 -0.00378 -0.00640 1.84065 A24 1.98306 -0.00110 0.00055 -0.00751 -0.00697 1.97609 A25 1.96851 -0.00001 -0.00439 -0.00387 -0.00824 1.96026 A26 1.89014 -0.00042 0.00220 -0.00470 -0.00250 1.88764 A27 1.85650 0.00091 0.00168 0.00847 0.01011 1.86661 A28 1.90464 0.00056 0.00194 0.00456 0.00647 1.91111 A29 1.85624 0.00018 -0.00201 0.00419 0.00212 1.85836 A30 2.16258 -0.00108 0.00018 -0.00078 -0.00060 2.16198 A31 1.98228 0.00192 0.00080 0.00531 0.00612 1.98840 A32 2.13392 -0.00080 -0.00099 -0.00458 -0.00557 2.12835 A33 2.02040 0.00027 0.00037 0.00585 0.00610 2.02650 A34 2.10011 0.00019 -0.00510 -0.00253 -0.00776 2.09235 A35 2.03126 -0.00009 -0.00310 -0.00029 -0.00353 2.02772 D1 -2.38309 0.00006 -0.03405 -0.07018 -0.10419 -2.48729 D2 1.76207 -0.00014 -0.03406 -0.07976 -0.11382 1.64825 D3 -0.31378 -0.00012 -0.02940 -0.07849 -0.10787 -0.42165 D4 1.58249 -0.00016 -0.01857 -0.03474 -0.05330 1.52919 D5 -0.55553 -0.00035 -0.01858 -0.04432 -0.06293 -0.61847 D6 -2.63138 -0.00033 -0.01392 -0.04304 -0.05698 -2.68836 D7 1.22942 -0.00044 0.00674 -0.00908 -0.00244 1.22698 D8 -0.93556 0.00023 0.00533 -0.00250 0.00273 -0.93284 D9 -3.00845 -0.00004 0.00595 -0.00497 0.00090 -3.00755 D10 -2.74027 -0.00074 -0.00563 -0.04702 -0.05256 -2.79283 D11 1.37793 -0.00008 -0.00703 -0.04045 -0.04739 1.33054 D12 -0.69496 -0.00034 -0.00641 -0.04291 -0.04922 -0.74417 D13 -2.71304 0.00006 -0.00767 -0.03284 -0.04041 -2.75345 D14 1.45558 -0.00031 -0.00695 -0.03545 -0.04231 1.41327 D15 -0.59388 -0.00025 -0.00330 -0.03531 -0.03850 -0.63238 D16 1.25477 0.00012 0.00623 0.00162 0.00776 1.26253 D17 -0.85979 -0.00025 0.00695 -0.00099 0.00585 -0.85394 D18 -2.90925 -0.00020 0.01060 -0.00085 0.00966 -2.89959 D19 2.36058 -0.00055 0.03088 -0.00647 0.02441 2.38499 D20 -0.84036 0.00038 0.02901 0.00027 0.02929 -0.81107 D21 -1.74247 -0.00000 0.03187 0.00516 0.03702 -1.70545 D22 1.33978 0.00092 0.02999 0.01190 0.04190 1.38168 D23 0.24795 -0.00029 0.02790 0.00346 0.03136 0.27931 D24 -2.95299 0.00063 0.02603 0.01021 0.03623 -2.91675 D25 -3.13988 -0.00044 0.00237 -0.00233 0.00004 -3.13984 D26 -0.05601 0.00048 0.00055 0.00441 0.00495 -0.05106 D27 -2.94749 0.00074 0.07091 0.02042 0.09131 -2.85618 D28 0.21144 0.00063 0.08623 0.01198 0.09822 0.30966 D29 -0.70975 -0.00048 0.07294 0.00918 0.08209 -0.62766 D30 2.44918 -0.00058 0.08826 0.00074 0.08899 2.53818 D31 1.27100 -0.00002 0.07520 0.02000 0.09522 1.36622 D32 -1.85325 -0.00012 0.09052 0.01156 0.10212 -1.75113 D33 -3.13581 -0.00043 -0.01292 -0.01710 -0.02998 3.11740 D34 0.02320 -0.00054 0.00250 -0.02573 -0.02327 -0.00006 D35 -0.65740 -0.00031 -0.07201 -0.09652 -0.16852 -0.82592 D36 2.58319 -0.00065 -0.07180 -0.09585 -0.16764 2.41555 D37 1.51874 -0.00038 -0.07601 -0.10018 -0.17624 1.34250 D38 -1.52385 -0.00072 -0.07580 -0.09951 -0.17536 -1.69921 D39 -2.76845 0.00056 -0.07656 -0.08877 -0.16530 -2.93375 D40 0.47215 0.00022 -0.07635 -0.08810 -0.16442 0.30772 D41 -3.07565 0.00009 0.01350 0.01844 0.03191 -3.04374 D42 -0.48138 0.00079 -0.00306 0.02424 0.02121 -0.46017 D43 0.16311 -0.00022 0.01363 0.01887 0.03247 0.19558 D44 2.75738 0.00047 -0.00293 0.02467 0.02177 2.77915 Item Value Threshold Converged? Maximum Force 0.003348 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.418970 0.001800 NO RMS Displacement 0.108608 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.461214 0.000000 3 C 2.501364 1.523324 0.000000 4 O 3.544570 2.425862 1.208077 0.000000 5 O 2.834377 2.404497 1.360918 2.250373 0.000000 6 C 1.455863 2.434488 3.703136 4.550670 4.252179 7 C 2.512798 3.102057 4.089985 4.609565 4.872160 8 O 3.630370 4.115180 5.171855 5.576230 6.043684 9 O 2.720658 3.131234 3.607431 3.946707 4.355679 10 C 1.457762 2.429986 3.250283 4.440481 3.025849 11 C 2.499531 3.772458 4.378498 5.541121 3.892846 12 O 2.961843 4.398380 5.142298 6.235347 4.837870 13 N 3.604341 4.658185 4.952304 6.110493 4.110773 14 H 2.144622 1.106067 2.138330 2.980516 2.809522 15 H 2.098680 1.090639 2.100538 2.527028 3.279175 16 H 3.744313 3.224650 1.876546 2.271012 0.974950 17 H 2.158024 2.714520 4.184218 4.982177 4.851944 18 H 2.062697 3.349665 4.508561 5.439919 4.807855 19 H 3.682891 3.974838 4.360800 4.490849 5.182412 20 H 2.141740 2.899659 3.982037 5.136557 3.897639 21 H 2.075240 2.493074 2.882040 4.080907 2.337071 22 H 4.406178 5.548356 5.788241 6.908653 4.907887 23 H 3.754127 4.537605 4.581087 5.705650 3.551506 6 7 8 9 10 6 C 0.000000 7 C 1.518464 0.000000 8 O 2.405452 1.211105 0.000000 9 O 2.410127 1.353275 2.252397 0.000000 10 C 2.430825 3.782284 4.819289 4.077054 0.000000 11 C 3.094498 4.286999 5.280010 4.501067 1.535425 12 O 3.008809 4.004891 4.836438 4.343361 2.437670 13 N 4.423123 5.590707 6.624571 5.646803 2.438999 14 H 3.014703 3.923639 4.814887 4.167642 2.570785 15 H 2.472254 2.671845 3.500539 2.763065 3.327342 16 H 5.125384 5.587466 6.749290 4.894066 3.975741 17 H 1.105397 2.116678 2.576401 3.238303 2.884290 18 H 1.095567 2.100495 2.802521 2.951437 2.518822 19 H 3.223407 1.866956 2.270436 0.975017 5.046385 20 H 2.654151 4.154581 5.015610 4.740263 1.110328 21 H 3.342853 4.579018 5.674835 4.662592 1.091066 22 H 5.087883 6.143883 7.134441 6.150657 3.360156 23 H 4.829287 5.980543 7.087201 5.905471 2.602584 11 12 13 14 15 11 C 0.000000 12 O 1.221988 0.000000 13 N 1.372015 2.269334 0.000000 14 H 4.086478 4.839776 4.855381 0.000000 15 H 4.587037 5.008336 5.603867 1.761346 0.000000 16 H 4.716692 5.643514 4.788059 3.634258 3.961855 17 H 3.759208 3.724228 5.054689 2.943555 2.595653 18 H 2.624139 2.172677 3.995044 3.872576 3.540172 19 H 5.418506 5.156201 6.563154 4.994968 3.435441 20 H 2.141107 2.849943 2.979412 2.678041 3.674987 21 H 2.160161 3.284685 2.490836 2.458127 3.554382 22 H 2.032224 2.474711 1.012386 5.824236 6.449555 23 H 2.069390 3.146106 1.009711 4.662747 5.565758 16 17 18 19 20 16 H 0.000000 17 H 5.756711 0.000000 18 H 5.686889 1.775528 0.000000 19 H 5.627045 3.930379 3.710252 0.000000 20 H 4.861391 2.685576 2.698312 5.676113 0.000000 21 H 3.245245 3.754269 3.573412 5.633299 1.763637 22 H 5.497049 5.783288 4.506568 7.010913 3.881911 23 H 4.133475 5.443393 4.605018 6.839670 3.224943 21 22 23 21 H 0.000000 22 H 3.485076 0.000000 23 H 2.210893 1.716517 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022704 -0.053337 0.415146 2 6 0 -0.730911 1.088943 0.927401 3 6 0 -0.678089 2.316196 0.026526 4 8 0 -1.625627 3.014107 -0.246495 5 8 0 0.581224 2.602348 -0.402830 6 6 0 -0.628388 -1.329929 0.671909 7 6 0 -1.892426 -1.586242 -0.129493 8 8 0 -2.698346 -2.442902 0.159302 9 8 0 -2.026126 -0.790647 -1.216004 10 6 0 1.422013 -0.033071 0.823305 11 6 0 2.332582 -0.860644 -0.095126 12 8 0 2.077347 -1.997990 -0.461943 13 7 0 3.532735 -0.258842 -0.377775 14 1 0 -0.400976 1.396936 1.937187 15 1 0 -1.786564 0.827842 1.010570 16 1 0 0.495475 3.396128 -0.962372 17 1 0 -0.889854 -1.498521 1.732624 18 1 0 0.076428 -2.114975 0.376605 19 1 0 -2.855444 -1.072662 -1.644206 20 1 0 1.565993 -0.418584 1.854557 21 1 0 1.758875 1.004662 0.831042 22 1 0 4.122029 -0.734003 -1.049996 23 1 0 3.609489 0.747591 -0.350987 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7614769 0.6756639 0.4015868 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.2999983813 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.290758217 A.U. after 13 cycles Convg = 0.7084D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002394408 RMS 0.000680256 Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 5.44D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00199 0.00458 0.00613 0.00724 Eigenvalues --- 0.01241 0.01899 0.02199 0.02919 0.03434 Eigenvalues --- 0.03926 0.03998 0.04091 0.04185 0.05392 Eigenvalues --- 0.06060 0.06390 0.06479 0.06619 0.07485 Eigenvalues --- 0.09551 0.10467 0.11007 0.13443 0.13689 Eigenvalues --- 0.14181 0.16014 0.16149 0.16292 0.16945 Eigenvalues --- 0.19525 0.20340 0.21604 0.23759 0.24526 Eigenvalues --- 0.24966 0.25525 0.26506 0.28558 0.30353 Eigenvalues --- 0.32926 0.33670 0.34086 0.34380 0.34591 Eigenvalues --- 0.34806 0.35156 0.35561 0.36896 0.37593 Eigenvalues --- 0.38030 0.43820 0.59577 0.61448 0.65480 Eigenvalues --- 0.73758 0.76727 0.78398 0.89419 0.92844 Eigenvalues --- 0.94290 0.99315 1.499491000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.199 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.88496 0.16287 -0.18392 0.14527 -0.34416 DIIS coeff's: 0.33498 Cosine: 0.671 > 0.620 Length: 0.980 GDIIS step was calculated using 6 of the last 25 vectors. Iteration 1 RMS(Cart)= 0.03555517 RMS(Int)= 0.00064950 Iteration 2 RMS(Cart)= 0.00108856 RMS(Int)= 0.00005712 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00005712 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76129 0.00076 0.00216 0.00209 0.00425 2.76554 R2 2.75118 0.00093 0.00332 0.00363 0.00696 2.75814 R3 2.75477 0.00239 0.00165 0.00700 0.00865 2.76342 R4 2.87866 0.00023 0.00022 0.00069 0.00091 2.87957 R5 2.09016 0.00040 -0.00041 0.00173 0.00132 2.09148 R6 2.06101 0.00005 -0.00030 -0.00014 -0.00044 2.06057 R7 2.28293 0.00025 -0.00017 -0.00003 -0.00020 2.28274 R8 2.57176 -0.00111 0.00092 -0.00144 -0.00052 2.57125 R9 1.84239 0.00120 0.00032 0.00092 0.00124 1.84362 R10 2.86948 0.00026 0.00025 0.00043 0.00068 2.87016 R11 2.08890 -0.00055 0.00021 -0.00129 -0.00108 2.08782 R12 2.07032 -0.00025 -0.00084 0.00024 -0.00060 2.06972 R13 2.28866 0.00032 -0.00027 0.00041 0.00014 2.28880 R14 2.55732 -0.00067 0.00117 0.00103 0.00221 2.55953 R15 1.84251 0.00113 0.00026 0.00076 0.00102 1.84353 R16 2.90153 -0.00077 0.00114 -0.00227 -0.00114 2.90040 R17 2.09822 -0.00069 0.00014 -0.00079 -0.00066 2.09756 R18 2.06182 -0.00039 0.00004 -0.00270 -0.00265 2.05916 R19 2.30922 0.00128 -0.00074 0.00308 0.00234 2.31156 R20 2.59273 -0.00057 0.00028 0.00015 0.00043 2.59316 R21 1.91313 0.00028 0.00018 -0.00005 0.00013 1.91326 R22 1.90808 0.00066 0.00021 0.00088 0.00108 1.90916 A1 1.97468 -0.00075 -0.00191 -0.00119 -0.00329 1.97139 A2 1.96713 0.00070 0.00222 -0.00856 -0.00659 1.96055 A3 1.97371 0.00019 -0.00212 -0.00159 -0.00388 1.96983 A4 1.98733 0.00138 -0.00129 0.00241 0.00116 1.98849 A5 1.96480 -0.00040 -0.00015 0.00045 0.00027 1.96506 A6 1.91642 -0.00014 -0.00321 0.00362 0.00045 1.91688 A7 1.88097 -0.00013 0.00256 -0.00083 0.00172 1.88270 A8 1.84578 -0.00119 0.00018 -0.00564 -0.00536 1.84042 A9 1.86061 0.00038 0.00205 -0.00061 0.00145 1.86205 A10 2.17959 -0.00123 0.00158 -0.00366 -0.00200 2.17759 A11 1.96932 0.00147 -0.00113 0.00531 0.00427 1.97359 A12 2.13295 -0.00020 -0.00038 -0.00131 -0.00161 2.13134 A13 1.84510 -0.00039 -0.00113 -0.00118 -0.00231 1.84278 A14 2.01221 -0.00106 -0.00269 -0.00168 -0.00434 2.00787 A15 1.99189 -0.00040 -0.00443 -0.00482 -0.00925 1.98264 A16 1.86824 0.00085 0.00467 -0.00341 0.00123 1.86947 A17 1.85854 0.00064 0.00181 0.00206 0.00393 1.86247 A18 1.84661 0.00048 0.00020 0.00715 0.00733 1.85394 A19 1.87710 -0.00044 0.00089 0.00186 0.00268 1.87977 A20 2.15016 0.00014 0.00272 0.00376 0.00635 2.15651 A21 1.98968 -0.00090 -0.00258 -0.00412 -0.00682 1.98286 A22 2.14308 0.00076 0.00008 0.00058 0.00054 2.14362 A23 1.84065 0.00003 0.00023 -0.00170 -0.00147 1.83918 A24 1.97609 -0.00169 0.00155 -0.01485 -0.01325 1.96284 A25 1.96026 0.00074 -0.00099 0.00183 0.00092 1.96119 A26 1.88764 0.00011 0.00010 -0.00245 -0.00231 1.88534 A27 1.86661 0.00038 0.00548 -0.00050 0.00499 1.87160 A28 1.91111 0.00044 -0.00499 0.00871 0.00367 1.91478 A29 1.85836 0.00013 -0.00169 0.00904 0.00725 1.86561 A30 2.16198 -0.00188 -0.00100 -0.00347 -0.00445 2.15753 A31 1.98840 0.00107 0.00110 0.00462 0.00575 1.99414 A32 2.12835 0.00089 0.00023 0.00040 0.00066 2.12901 A33 2.02650 -0.00056 0.00056 0.00396 0.00447 2.03097 A34 2.09235 0.00062 0.00046 0.00228 0.00269 2.09505 A35 2.02772 0.00034 -0.00040 0.00478 0.00433 2.03205 D1 -2.48729 0.00070 -0.02071 0.00952 -0.01116 -2.49844 D2 1.64825 0.00011 -0.02299 0.00839 -0.01460 1.63364 D3 -0.42165 -0.00002 -0.02330 0.00645 -0.01690 -0.43855 D4 1.52919 0.00048 -0.01756 0.02061 0.00308 1.53227 D5 -0.61847 -0.00011 -0.01985 0.01947 -0.00037 -0.61884 D6 -2.68836 -0.00023 -0.02015 0.01753 -0.00266 -2.69103 D7 1.22698 -0.00070 0.03478 -0.02616 0.00852 1.23551 D8 -0.93284 -0.00035 0.03806 -0.02342 0.01465 -0.91818 D9 -3.00755 -0.00014 0.03660 -0.02055 0.01599 -2.99156 D10 -2.79283 -0.00023 0.03365 -0.04082 -0.00716 -2.79999 D11 1.33054 0.00013 0.03694 -0.03808 -0.00103 1.32951 D12 -0.74417 0.00033 0.03548 -0.03521 0.00030 -0.74387 D13 -2.75345 -0.00000 -0.01200 0.00830 -0.00370 -2.75715 D14 1.41327 0.00019 -0.01978 0.01859 -0.00117 1.41210 D15 -0.63238 -0.00046 -0.01717 0.00799 -0.00915 -0.64153 D16 1.26253 0.00026 -0.00892 0.01917 0.01022 1.27275 D17 -0.85394 0.00045 -0.01670 0.02946 0.01275 -0.84119 D18 -2.89959 -0.00020 -0.01409 0.01886 0.00477 -2.89482 D19 2.38499 -0.00036 -0.05039 0.05626 0.00587 2.39086 D20 -0.81107 0.00037 -0.04149 0.06331 0.02179 -0.78928 D21 -1.70545 0.00000 -0.04958 0.05792 0.00838 -1.69707 D22 1.38168 0.00073 -0.04068 0.06497 0.02430 1.40598 D23 0.27931 -0.00019 -0.04592 0.05418 0.00826 0.28757 D24 -2.91675 0.00053 -0.03702 0.06123 0.02419 -2.89257 D25 -3.13984 -0.00026 -0.00383 -0.00592 -0.00980 3.13354 D26 -0.05106 0.00041 0.00476 0.00082 0.00563 -0.04544 D27 -2.85618 0.00045 -0.08920 0.09314 0.00390 -2.85228 D28 0.30966 0.00051 -0.08290 0.08311 0.00021 0.30987 D29 -0.62766 -0.00034 -0.09550 0.08718 -0.00833 -0.63599 D30 2.53818 -0.00028 -0.08920 0.07716 -0.01202 2.52616 D31 1.36622 -0.00033 -0.09359 0.09344 -0.00016 1.36606 D32 -1.75113 -0.00027 -0.08730 0.08341 -0.00385 -1.75497 D33 3.11740 -0.00002 -0.00815 -0.00412 -0.01220 3.10520 D34 -0.00006 0.00005 -0.00173 -0.01415 -0.01595 -0.01601 D35 -0.82592 -0.00001 0.05393 -0.11133 -0.05739 -0.88331 D36 2.41555 -0.00095 0.04617 -0.12864 -0.08247 2.33309 D37 1.34250 0.00009 0.05790 -0.11918 -0.06135 1.28115 D38 -1.69921 -0.00085 0.05014 -0.13649 -0.08643 -1.78564 D39 -2.93375 0.00067 0.05616 -0.10448 -0.04825 -2.98200 D40 0.30772 -0.00027 0.04840 -0.12179 -0.07333 0.23440 D41 -3.04374 -0.00008 0.02052 -0.01252 0.00798 -3.03576 D42 -0.46017 0.00077 0.02178 0.00949 0.03127 -0.42890 D43 0.19558 -0.00081 0.01289 -0.02920 -0.01631 0.17927 D44 2.77915 0.00004 0.01414 -0.00718 0.00698 2.78613 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000680 0.000300 NO Maximum Displacement 0.158954 0.001800 NO RMS Displacement 0.035650 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.463462 0.000000 3 C 2.504583 1.523805 0.000000 4 O 3.548297 2.424969 1.207972 0.000000 5 O 2.832717 2.408072 1.360645 2.249044 0.000000 6 C 1.459545 2.436783 3.710609 4.559501 4.254312 7 C 2.512722 3.104011 4.099086 4.622509 4.870147 8 O 3.633202 4.115510 5.177016 5.582884 6.040483 9 O 2.709321 3.128097 3.613319 3.961938 4.342308 10 C 1.462339 2.430316 3.252600 4.442907 3.030763 11 C 2.491826 3.766855 4.376747 5.540900 3.889005 12 O 2.965459 4.403108 5.163019 6.261299 4.855282 13 N 3.576005 4.632010 4.906254 6.060431 4.055534 14 H 2.147326 1.106764 2.140555 2.978529 2.826380 15 H 2.100791 1.090407 2.096703 2.520828 3.276106 16 H 3.743115 3.226703 1.875202 2.266921 0.975604 17 H 2.154511 2.701349 4.174604 4.972157 4.843374 18 H 2.066544 3.351959 4.519197 5.453356 4.812436 19 H 3.673569 3.975829 4.369198 4.510294 5.168661 20 H 2.146132 2.899043 3.982851 5.135671 3.907269 21 H 2.076479 2.491391 2.880217 4.078481 2.344458 22 H 4.376074 5.521107 5.743814 6.858968 4.855555 23 H 3.713407 4.496985 4.510766 5.628446 3.470589 6 7 8 9 10 6 C 0.000000 7 C 1.518821 0.000000 8 O 2.409893 1.211179 0.000000 9 O 2.406058 1.354443 2.253835 0.000000 10 C 2.434589 3.786199 4.827020 4.072182 0.000000 11 C 3.089135 4.280312 5.279874 4.482993 1.534823 12 O 3.004974 4.011850 4.845839 4.353696 2.435328 13 N 4.409876 5.557374 6.604312 5.579219 2.443193 14 H 3.010593 3.920247 4.809589 4.162577 2.568340 15 H 2.476745 2.673724 3.499899 2.759405 3.329736 16 H 5.127770 5.584874 6.743883 4.880884 3.982932 17 H 1.104827 2.119558 2.588502 3.234827 2.879141 18 H 1.095248 2.106146 2.813318 2.954345 2.521508 19 H 3.220671 1.867350 2.270973 0.975556 5.042199 20 H 2.652048 4.152813 5.018416 4.731821 1.109981 21 H 3.344488 4.580294 5.678600 4.654909 1.089663 22 H 5.069218 6.102480 7.105461 6.074176 3.364496 23 H 4.805437 5.930603 7.049609 5.815699 2.605667 11 12 13 14 15 11 C 0.000000 12 O 1.223225 0.000000 13 N 1.372240 2.271009 0.000000 14 H 4.081917 4.833457 4.852170 0.000000 15 H 4.581357 5.013439 5.575676 1.762671 0.000000 16 H 4.717139 5.668636 4.729431 3.649374 3.955303 17 H 3.754090 3.713351 5.058302 2.920729 2.588705 18 H 2.620924 2.166599 3.989682 3.865978 3.544677 19 H 5.397957 5.163206 6.489478 4.994865 3.437357 20 H 2.144121 2.828599 3.024416 2.673689 3.677333 21 H 2.161266 3.287445 2.490435 2.458421 3.553423 22 H 2.035218 2.479309 1.012455 5.819788 6.417498 23 H 2.071625 3.150048 1.010285 4.655133 5.520630 16 17 18 19 20 16 H 0.000000 17 H 5.747394 0.000000 18 H 5.693630 1.776549 0.000000 19 H 5.612024 3.932137 3.711844 0.000000 20 H 4.872443 2.676124 2.690563 5.669277 0.000000 21 H 3.255007 3.744802 3.574812 5.626484 1.767001 22 H 5.440206 5.783351 4.496339 6.924720 3.921282 23 H 4.046321 5.436767 4.591607 6.742858 3.276684 21 22 23 21 H 0.000000 22 H 3.488396 0.000000 23 H 2.212881 1.719371 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.022933 -0.056657 0.413611 2 6 0 -0.723177 1.092492 0.927904 3 6 0 -0.648851 2.326601 0.037156 4 8 0 -1.586403 3.038990 -0.232466 5 8 0 0.610925 2.591082 -0.403716 6 6 0 -0.643371 -1.329423 0.671251 7 6 0 -1.903124 -1.571765 -0.141835 8 8 0 -2.728343 -2.413363 0.136884 9 8 0 -2.008745 -0.772023 -1.229847 10 6 0 1.420443 -0.049575 0.844136 11 6 0 2.321372 -0.886056 -0.074725 12 8 0 2.073076 -2.038806 -0.399990 13 7 0 3.490337 -0.264668 -0.435889 14 1 0 -0.401342 1.387754 1.944845 15 1 0 -1.783189 0.845602 0.994278 16 1 0 0.531467 3.387143 -0.962085 17 1 0 -0.915754 -1.479386 1.731422 18 1 0 0.058255 -2.122789 0.392219 19 1 0 -2.831175 -1.048892 -1.675562 20 1 0 1.546942 -0.441969 1.874711 21 1 0 1.764777 0.984201 0.854474 22 1 0 4.064319 -0.746984 -1.116315 23 1 0 3.548971 0.743908 -0.432286 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7581787 0.6801995 0.4028934 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.4997050366 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.290998607 A.U. after 12 cycles Convg = 0.9458D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001989638 RMS 0.000510230 Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 1.89D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00026 0.00178 0.00417 0.00655 0.00693 Eigenvalues --- 0.01100 0.02024 0.02315 0.03115 0.03359 Eigenvalues --- 0.03942 0.03983 0.04042 0.04187 0.05434 Eigenvalues --- 0.06050 0.06441 0.06514 0.06598 0.07537 Eigenvalues --- 0.09513 0.10529 0.11162 0.13275 0.13700 Eigenvalues --- 0.14197 0.16005 0.16127 0.16254 0.17010 Eigenvalues --- 0.19573 0.20374 0.21919 0.23890 0.24900 Eigenvalues --- 0.25098 0.25236 0.26607 0.28056 0.30307 Eigenvalues --- 0.32945 0.33953 0.34185 0.34391 0.34687 Eigenvalues --- 0.34765 0.35476 0.35779 0.36741 0.37612 Eigenvalues --- 0.38469 0.43222 0.59401 0.61529 0.65499 Eigenvalues --- 0.74714 0.76734 0.78131 0.88124 0.92882 Eigenvalues --- 0.95312 0.99529 1.468061000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.487 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.47177 -0.51277 0.08434 -0.07217 0.08530 DIIS coeff's: -0.05648 Cosine: 0.984 > 0.620 Length: 1.112 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.09936209 RMS(Int)= 0.02612819 Iteration 2 RMS(Cart)= 0.05425739 RMS(Int)= 0.00170053 Iteration 3 RMS(Cart)= 0.00266886 RMS(Int)= 0.00007014 Iteration 4 RMS(Cart)= 0.00000378 RMS(Int)= 0.00007008 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76554 -0.00069 0.00178 0.00096 0.00274 2.76828 R2 2.75814 -0.00056 0.00244 0.00618 0.00863 2.76677 R3 2.76342 0.00089 0.00396 0.01148 0.01544 2.77886 R4 2.87957 -0.00012 0.00043 0.00056 0.00099 2.88057 R5 2.09148 -0.00011 0.00056 0.00140 0.00196 2.09344 R6 2.06057 0.00024 -0.00009 0.00012 0.00003 2.06060 R7 2.28274 0.00064 -0.00005 0.00093 0.00088 2.28362 R8 2.57125 -0.00088 -0.00040 -0.00272 -0.00312 2.56813 R9 1.84362 0.00062 0.00058 0.00166 0.00224 1.84586 R10 2.87016 0.00010 0.00026 0.00052 0.00078 2.87094 R11 2.08782 -0.00032 -0.00044 -0.00168 -0.00212 2.08570 R12 2.06972 -0.00019 -0.00028 -0.00029 -0.00057 2.06915 R13 2.28880 -0.00040 0.00019 0.00033 0.00052 2.28932 R14 2.55953 -0.00117 0.00055 0.00099 0.00154 2.56107 R15 1.84353 0.00071 0.00050 0.00158 0.00209 1.84562 R16 2.90040 -0.00061 -0.00054 -0.00390 -0.00444 2.89596 R17 2.09756 -0.00094 -0.00034 -0.00267 -0.00301 2.09455 R18 2.05916 0.00041 -0.00125 -0.00286 -0.00410 2.05506 R19 2.31156 -0.00018 0.00116 0.00412 0.00528 2.31684 R20 2.59316 -0.00199 0.00020 -0.00235 -0.00215 2.59100 R21 1.91326 0.00005 0.00011 -0.00001 0.00009 1.91336 R22 1.90916 -0.00001 0.00052 0.00109 0.00161 1.91077 A1 1.97139 -0.00100 -0.00165 -0.00410 -0.00578 1.96561 A2 1.96055 0.00097 -0.00224 -0.00680 -0.00910 1.95145 A3 1.96983 0.00028 -0.00104 -0.00059 -0.00173 1.96810 A4 1.98849 0.00064 0.00138 0.00739 0.00875 1.99724 A5 1.96506 -0.00024 -0.00005 0.00031 0.00024 1.96530 A6 1.91688 -0.00009 0.00054 0.00194 0.00251 1.91939 A7 1.88270 0.00004 0.00036 0.00020 0.00052 1.88322 A8 1.84042 -0.00058 -0.00268 -0.00997 -0.01266 1.82777 A9 1.86205 0.00020 0.00024 -0.00102 -0.00080 1.86125 A10 2.17759 -0.00110 -0.00098 -0.00844 -0.00946 2.16814 A11 1.97359 0.00076 0.00184 0.00955 0.01136 1.98495 A12 2.13134 0.00034 -0.00054 -0.00110 -0.00168 2.12966 A13 1.84278 -0.00019 -0.00124 -0.00316 -0.00440 1.83839 A14 2.00787 -0.00054 -0.00101 0.00007 -0.00095 2.00691 A15 1.98264 0.00023 -0.00397 -0.00615 -0.01015 1.97249 A16 1.86947 0.00061 0.00085 -0.00275 -0.00191 1.86756 A17 1.86247 0.00005 0.00069 0.00024 0.00087 1.86334 A18 1.85394 0.00017 0.00333 0.00997 0.01333 1.86726 A19 1.87977 -0.00054 0.00069 -0.00029 0.00037 1.88014 A20 2.15651 -0.00107 0.00190 0.00181 0.00365 2.16016 A21 1.98286 0.00071 -0.00238 -0.00174 -0.00417 1.97869 A22 2.14362 0.00035 0.00057 -0.00025 0.00026 2.14389 A23 1.83918 0.00028 -0.00070 -0.00080 -0.00149 1.83769 A24 1.96284 -0.00047 -0.00552 -0.01798 -0.02357 1.93927 A25 1.96119 0.00032 0.00073 0.00298 0.00370 1.96488 A26 1.88534 -0.00006 -0.00094 -0.00675 -0.00769 1.87765 A27 1.87160 0.00022 0.00113 0.00399 0.00504 1.87663 A28 1.91478 -0.00004 0.00197 0.00888 0.01066 1.92544 A29 1.86561 0.00005 0.00319 0.01067 0.01378 1.87939 A30 2.15753 -0.00124 -0.00183 -0.00776 -0.00972 2.14781 A31 1.99414 0.00037 0.00246 0.00834 0.01067 2.00482 A32 2.12901 0.00088 0.00006 0.00055 0.00048 2.12949 A33 2.03097 -0.00070 0.00145 0.00369 0.00485 2.03582 A34 2.09505 0.00051 0.00106 0.00290 0.00368 2.09873 A35 2.03205 0.00041 0.00166 0.00746 0.00881 2.04086 D1 -2.49844 0.00051 -0.00139 -0.00556 -0.00692 -2.50536 D2 1.63364 0.00015 -0.00291 -0.01190 -0.01479 1.61886 D3 -0.43855 0.00012 -0.00354 -0.01211 -0.01562 -0.45417 D4 1.53227 0.00013 0.00346 0.00482 0.00825 1.54052 D5 -0.61884 -0.00022 0.00194 -0.00152 0.00038 -0.61845 D6 -2.69103 -0.00026 0.00130 -0.00173 -0.00045 -2.69147 D7 1.23551 -0.00070 0.00590 -0.05039 -0.04445 1.19106 D8 -0.91818 -0.00051 0.00925 -0.04557 -0.03635 -0.95453 D9 -2.99156 -0.00039 0.01016 -0.03975 -0.02961 -3.02118 D10 -2.79999 0.00002 0.00040 -0.06404 -0.06359 -2.86358 D11 1.32951 0.00021 0.00376 -0.05923 -0.05548 1.27402 D12 -0.74387 0.00033 0.00467 -0.05340 -0.04875 -0.79263 D13 -2.75715 0.00013 0.00169 0.02858 0.03018 -2.72696 D14 1.41210 -0.00005 0.00372 0.03432 0.03802 1.45011 D15 -0.64153 -0.00026 -0.00002 0.02377 0.02383 -0.61771 D16 1.27275 0.00042 0.00678 0.04077 0.04749 1.32024 D17 -0.84119 0.00024 0.00882 0.04652 0.05533 -0.78586 D18 -2.89482 0.00004 0.00508 0.03596 0.04114 -2.85368 D19 2.39086 0.00009 0.00952 0.07563 0.08514 2.47599 D20 -0.78928 0.00006 0.01647 0.07576 0.09220 -0.69708 D21 -1.69707 0.00025 0.01072 0.08149 0.09221 -1.60486 D22 1.40598 0.00023 0.01767 0.08161 0.09927 1.50525 D23 0.28757 0.00022 0.00987 0.07568 0.08558 0.37315 D24 -2.89257 0.00020 0.01682 0.07581 0.09265 -2.79992 D25 3.13354 0.00018 -0.00394 0.00438 0.00043 3.13397 D26 -0.04544 0.00011 0.00279 0.00431 0.00711 -0.03832 D27 -2.85228 0.00008 0.01861 0.10299 0.12161 -2.73067 D28 0.30987 0.00029 0.01956 0.11271 0.13229 0.44216 D29 -0.63599 0.00003 0.01314 0.09511 0.10824 -0.52775 D30 2.52616 0.00023 0.01409 0.10484 0.11892 2.64508 D31 1.36606 -0.00049 0.01581 0.09953 0.11534 1.48140 D32 -1.75497 -0.00028 0.01676 0.10925 0.12601 -1.62896 D33 3.10520 0.00024 -0.00468 -0.01310 -0.01777 3.08742 D34 -0.01601 0.00047 -0.00376 -0.00349 -0.00726 -0.02327 D35 -0.88331 -0.00042 -0.04164 -0.25194 -0.29365 -1.17696 D36 2.33309 -0.00066 -0.05079 -0.26881 -0.31959 2.01350 D37 1.28115 -0.00016 -0.04354 -0.25710 -0.30072 0.98043 D38 -1.78564 -0.00041 -0.05269 -0.27397 -0.32666 -2.11229 D39 -2.98200 -0.00001 -0.03815 -0.23772 -0.27584 3.02534 D40 0.23440 -0.00025 -0.04730 -0.25459 -0.30178 -0.06738 D41 -3.03576 -0.00015 -0.00007 -0.00198 -0.00205 -3.03782 D42 -0.42890 0.00040 0.00807 0.02785 0.03605 -0.39285 D43 0.17927 -0.00029 -0.00893 -0.01813 -0.02719 0.15208 D44 2.78613 0.00027 -0.00079 0.01170 0.01091 2.79704 Item Value Threshold Converged? Maximum Force 0.001990 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.693382 0.001800 NO RMS Displacement 0.144609 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464909 0.000000 3 C 2.513333 1.524330 0.000000 4 O 3.573416 2.419921 1.208437 0.000000 5 O 2.819450 2.416132 1.358993 2.246931 0.000000 6 C 1.464110 2.437107 3.719914 4.589161 4.239087 7 C 2.516130 3.077262 4.091036 4.646564 4.829555 8 O 3.623240 4.037170 5.117592 5.538563 5.971768 9 O 2.735274 3.178078 3.686924 4.102942 4.334079 10 C 1.470509 2.430848 3.264067 4.455933 3.054706 11 C 2.476745 3.747122 4.356208 5.538987 3.845347 12 O 3.051886 4.475398 5.269792 6.411121 4.917342 13 N 3.442993 4.489717 4.686553 5.836516 3.795879 14 H 2.149573 1.107803 2.142169 2.942096 2.881602 15 H 2.103857 1.090421 2.087459 2.510812 3.262993 16 H 3.741888 3.231048 1.871617 2.259823 0.976787 17 H 2.150668 2.705479 4.183820 4.992691 4.839627 18 H 2.068846 3.353815 4.526180 5.482976 4.790704 19 H 3.694374 4.003502 4.422735 4.633523 5.147817 20 H 2.154663 2.918442 4.012382 5.153456 3.969365 21 H 2.076322 2.473150 2.882403 4.070156 2.402615 22 H 4.252879 5.388885 5.543709 6.656033 4.614979 23 H 3.500042 4.266387 4.163703 5.259618 3.084744 6 7 8 9 10 6 C 0.000000 7 C 1.519236 0.000000 8 O 2.412822 1.211454 0.000000 9 O 2.403806 1.355257 2.254961 0.000000 10 C 2.443798 3.805362 4.840221 4.104072 0.000000 11 C 3.100377 4.317399 5.352884 4.476556 1.532475 12 O 3.107000 4.212941 5.088280 4.532818 2.429300 13 N 4.340458 5.443687 6.550003 5.347070 2.448586 14 H 3.004423 3.880208 4.703929 4.205646 2.563923 15 H 2.479913 2.628712 3.386540 2.805653 3.334044 16 H 5.122736 5.556473 6.681879 4.892732 4.015023 17 H 1.103704 2.119758 2.568407 3.258495 2.852951 18 H 1.094945 2.116350 2.869679 2.905949 2.545521 19 H 3.219404 1.867821 2.271103 0.976660 5.075033 20 H 2.642237 4.144039 4.995432 4.743716 1.108390 21 H 3.343208 4.585994 5.663393 4.697878 1.087491 22 H 4.994695 5.988945 7.062679 5.826206 3.369583 23 H 4.655137 5.690720 6.856726 5.444762 2.612917 11 12 13 14 15 11 C 0.000000 12 O 1.226017 0.000000 13 N 1.371101 2.272697 0.000000 14 H 4.068640 4.854026 4.795437 0.000000 15 H 4.568111 5.109838 5.424747 1.762993 0.000000 16 H 4.692458 5.764262 4.462758 3.687609 3.936514 17 H 3.740148 3.728794 5.028594 2.907606 2.616446 18 H 2.651761 2.274173 3.965580 3.871681 3.545449 19 H 5.409244 5.374587 6.265484 5.014146 3.453071 20 H 2.144730 2.718487 3.160249 2.698073 3.696536 21 H 2.165304 3.290642 2.497920 2.428456 3.536588 22 H 2.037201 2.483073 1.012505 5.766803 6.269873 23 H 2.073422 3.155272 1.011138 4.559763 5.263258 16 17 18 19 20 16 H 0.000000 17 H 5.748349 0.000000 18 H 5.684348 1.775636 0.000000 19 H 5.609889 3.951724 3.677682 0.000000 20 H 4.935214 2.628488 2.694208 5.677703 0.000000 21 H 3.314662 3.704270 3.593343 5.666147 1.772949 22 H 5.189839 5.745071 4.459225 6.685490 4.027961 23 H 3.640884 5.349610 4.498534 6.365539 3.457199 21 22 23 21 H 0.000000 22 H 3.507700 0.000000 23 H 2.257241 1.724816 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.029465 -0.087208 0.411524 2 6 0 -0.701917 1.074512 0.922843 3 6 0 -0.562391 2.331777 0.072313 4 8 0 -1.458821 3.115287 -0.134679 5 8 0 0.691148 2.525772 -0.415406 6 6 0 -0.689426 -1.344457 0.626322 7 6 0 -1.961536 -1.503686 -0.188822 8 8 0 -2.876533 -2.232384 0.126458 9 8 0 -1.961740 -0.776555 -1.332502 10 6 0 1.410500 -0.128257 0.914967 11 6 0 2.315249 -0.937337 -0.020606 12 8 0 2.201866 -2.147781 -0.179001 13 7 0 3.308985 -0.214667 -0.629010 14 1 0 -0.417689 1.333041 1.961883 15 1 0 -1.772009 0.865271 0.934676 16 1 0 0.639917 3.348461 -0.939497 17 1 0 -0.965355 -1.508799 1.682266 18 1 0 -0.015027 -2.153894 0.328157 19 1 0 -2.798886 -1.003125 -1.781630 20 1 0 1.482464 -0.582046 1.923642 21 1 0 1.764025 0.897549 0.988297 22 1 0 3.863961 -0.700379 -1.322732 23 1 0 3.219201 0.787019 -0.733731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7565832 0.6790498 0.4064211 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 841.1852628015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.291711057 A.U. after 14 cycles Convg = 0.8578D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003404561 RMS 0.001126380 Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 8.48D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00011 0.00190 0.00411 0.00637 0.00708 Eigenvalues --- 0.00992 0.02061 0.02394 0.03116 0.03326 Eigenvalues --- 0.03890 0.03996 0.04188 0.04325 0.05535 Eigenvalues --- 0.06199 0.06412 0.06563 0.06636 0.07542 Eigenvalues --- 0.09340 0.10622 0.11081 0.13649 0.13939 Eigenvalues --- 0.14712 0.15860 0.16096 0.16263 0.17008 Eigenvalues --- 0.19334 0.21289 0.23231 0.23879 0.24742 Eigenvalues --- 0.25055 0.25526 0.26525 0.28065 0.31198 Eigenvalues --- 0.33023 0.33893 0.34208 0.34421 0.34515 Eigenvalues --- 0.34709 0.35394 0.36225 0.36726 0.37566 Eigenvalues --- 0.39951 0.51547 0.59441 0.61527 0.65490 Eigenvalues --- 0.73624 0.76729 0.78089 0.89410 0.93051 Eigenvalues --- 0.97065 1.01404 1.551231000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.937 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.10799501 RMS(Int)= 0.02253245 Iteration 2 RMS(Cart)= 0.05083633 RMS(Int)= 0.00137325 Iteration 3 RMS(Cart)= 0.00221512 RMS(Int)= 0.00013352 Iteration 4 RMS(Cart)= 0.00000299 RMS(Int)= 0.00013350 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76828 -0.00211 0.00000 -0.00090 -0.00090 2.76738 R2 2.76677 -0.00289 0.00000 0.00729 0.00729 2.77405 R3 2.77886 -0.00232 0.00000 0.01600 0.01600 2.79486 R4 2.88057 -0.00060 0.00000 0.00017 0.00017 2.88074 R5 2.09344 -0.00106 0.00000 0.00046 0.00046 2.09391 R6 2.06060 0.00065 0.00000 0.00099 0.00099 2.06159 R7 2.28362 0.00053 0.00000 0.00156 0.00156 2.28518 R8 2.56813 0.00048 0.00000 -0.00301 -0.00301 2.56511 R9 1.84586 -0.00034 0.00000 0.00306 0.00306 1.84892 R10 2.87094 -0.00056 0.00000 0.00046 0.00046 2.87139 R11 2.08570 -0.00016 0.00000 -0.00280 -0.00280 2.08290 R12 2.06915 0.00075 0.00000 -0.00123 -0.00123 2.06791 R13 2.28932 -0.00149 0.00000 -0.00119 -0.00119 2.28813 R14 2.56107 -0.00169 0.00000 0.00104 0.00104 2.56210 R15 1.84562 -0.00020 0.00000 0.00293 0.00293 1.84855 R16 2.89596 -0.00147 0.00000 -0.00760 -0.00760 2.88836 R17 2.09455 -0.00167 0.00000 -0.00797 -0.00797 2.08658 R18 2.05506 0.00192 0.00000 -0.00048 -0.00048 2.05458 R19 2.31684 -0.00308 0.00000 0.00350 0.00350 2.32033 R20 2.59100 -0.00299 0.00000 -0.00691 -0.00691 2.58409 R21 1.91336 -0.00026 0.00000 -0.00011 -0.00011 1.91324 R22 1.91077 -0.00058 0.00000 0.00150 0.00150 1.91227 A1 1.96561 0.00077 0.00000 -0.00270 -0.00271 1.96290 A2 1.95145 0.00216 0.00000 0.00692 0.00692 1.95837 A3 1.96810 -0.00228 0.00000 -0.00037 -0.00037 1.96773 A4 1.99724 -0.00174 0.00000 0.00582 0.00581 2.00305 A5 1.96530 0.00058 0.00000 0.00169 0.00167 1.96697 A6 1.91939 0.00034 0.00000 0.00015 0.00016 1.91955 A7 1.88322 0.00015 0.00000 0.00185 0.00183 1.88505 A8 1.82777 0.00114 0.00000 -0.01308 -0.01307 1.81470 A9 1.86125 -0.00035 0.00000 0.00240 0.00240 1.86365 A10 2.16814 -0.00025 0.00000 -0.01320 -0.01320 2.15494 A11 1.98495 -0.00080 0.00000 0.01265 0.01264 1.99759 A12 2.12966 0.00104 0.00000 0.00060 0.00060 2.13025 A13 1.83839 0.00018 0.00000 -0.00586 -0.00586 1.83253 A14 2.00691 -0.00186 0.00000 -0.00822 -0.00825 1.99867 A15 1.97249 0.00143 0.00000 -0.00813 -0.00815 1.96434 A16 1.86756 0.00092 0.00000 0.00982 0.00984 1.87740 A17 1.86334 0.00035 0.00000 0.00301 0.00294 1.86628 A18 1.86726 0.00011 0.00000 0.01283 0.01283 1.88010 A19 1.88014 -0.00101 0.00000 -0.00848 -0.00848 1.87166 A20 2.16016 -0.00098 0.00000 0.00218 0.00212 2.16228 A21 1.97869 0.00052 0.00000 -0.00433 -0.00439 1.97430 A22 2.14389 0.00045 0.00000 0.00160 0.00154 2.14543 A23 1.83769 0.00054 0.00000 0.00170 0.00170 1.83939 A24 1.93927 -0.00285 0.00000 -0.03700 -0.03715 1.90212 A25 1.96488 0.00033 0.00000 0.00769 0.00782 1.97270 A26 1.87765 0.00154 0.00000 -0.00698 -0.00721 1.87044 A27 1.87663 0.00120 0.00000 0.01620 0.01617 1.89281 A28 1.92544 0.00013 0.00000 0.00428 0.00382 1.92926 A29 1.87939 -0.00030 0.00000 0.01749 0.01737 1.89676 A30 2.14781 -0.00259 0.00000 -0.02014 -0.02049 2.12732 A31 2.00482 -0.00078 0.00000 0.01108 0.01073 2.01554 A32 2.12949 0.00340 0.00000 0.01118 0.01083 2.14032 A33 2.03582 -0.00062 0.00000 0.00129 0.00094 2.03677 A34 2.09873 -0.00040 0.00000 0.00561 0.00527 2.10400 A35 2.04086 0.00063 0.00000 0.01519 0.01481 2.05566 D1 -2.50536 -0.00102 0.00000 -0.02207 -0.02206 -2.52742 D2 1.61886 -0.00030 0.00000 -0.03066 -0.03066 1.58819 D3 -0.45417 -0.00045 0.00000 -0.03487 -0.03487 -0.48903 D4 1.54052 -0.00036 0.00000 -0.02515 -0.02514 1.51538 D5 -0.61845 0.00036 0.00000 -0.03373 -0.03374 -0.65219 D6 -2.69147 0.00020 0.00000 -0.03794 -0.03794 -2.72942 D7 1.19106 -0.00053 0.00000 -0.02319 -0.02316 1.16789 D8 -0.95453 -0.00068 0.00000 -0.01391 -0.01394 -0.96847 D9 -3.02118 -0.00086 0.00000 -0.00515 -0.00514 -3.02632 D10 -2.86358 0.00117 0.00000 -0.01627 -0.01625 -2.87982 D11 1.27402 0.00101 0.00000 -0.00699 -0.00703 1.26700 D12 -0.79263 0.00083 0.00000 0.00177 0.00178 -0.79085 D13 -2.72696 0.00048 0.00000 0.06446 0.06432 -2.66265 D14 1.45011 0.00073 0.00000 0.06461 0.06460 1.51471 D15 -0.61771 -0.00008 0.00000 0.04306 0.04322 -0.57448 D16 1.32024 -0.00049 0.00000 0.06260 0.06246 1.38270 D17 -0.78586 -0.00024 0.00000 0.06276 0.06274 -0.72313 D18 -2.85368 -0.00106 0.00000 0.04121 0.04137 -2.81232 D19 2.47599 0.00059 0.00000 0.06689 0.06688 2.54288 D20 -0.69708 0.00017 0.00000 0.06838 0.06837 -0.62870 D21 -1.60486 0.00020 0.00000 0.07486 0.07487 -1.52999 D22 1.50525 -0.00022 0.00000 0.07636 0.07636 1.58161 D23 0.37315 0.00039 0.00000 0.07229 0.07229 0.44545 D24 -2.79992 -0.00003 0.00000 0.07378 0.07379 -2.72613 D25 3.13397 0.00048 0.00000 0.00975 0.00974 -3.13947 D26 -0.03832 0.00004 0.00000 0.01092 0.01093 -0.02740 D27 -2.73067 -0.00034 0.00000 0.03545 0.03546 -2.69522 D28 0.44216 -0.00037 0.00000 0.05503 0.05503 0.49719 D29 -0.52775 0.00048 0.00000 0.02130 0.02129 -0.50647 D30 2.64508 0.00045 0.00000 0.04087 0.04086 2.68594 D31 1.48140 -0.00046 0.00000 0.01910 0.01911 1.50050 D32 -1.62896 -0.00049 0.00000 0.03867 0.03868 -1.59028 D33 3.08742 0.00059 0.00000 -0.01318 -0.01318 3.07424 D34 -0.02327 0.00059 0.00000 0.00617 0.00616 -0.01710 D35 -1.17696 0.00030 0.00000 -0.27032 -0.27044 -1.44740 D36 2.01350 -0.00056 0.00000 -0.31906 -0.31879 1.69471 D37 0.98043 -0.00029 0.00000 -0.27335 -0.27365 0.70678 D38 -2.11229 -0.00115 0.00000 -0.32209 -0.32200 -2.43430 D39 3.02534 0.00012 0.00000 -0.24070 -0.24086 2.78448 D40 -0.06738 -0.00074 0.00000 -0.28944 -0.28921 -0.35659 D41 -3.03782 0.00121 0.00000 0.02381 0.02403 -3.01379 D42 -0.39285 0.00057 0.00000 0.07536 0.07572 -0.31714 D43 0.15208 0.00054 0.00000 -0.02339 -0.02375 0.12833 D44 2.79704 -0.00010 0.00000 0.02815 0.02794 2.82498 Item Value Threshold Converged? Maximum Force 0.003405 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.740419 0.001800 NO RMS Displacement 0.152548 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464432 0.000000 3 C 2.517698 1.524421 0.000000 4 O 3.587298 2.412346 1.209264 0.000000 5 O 2.815337 2.424780 1.357399 2.246591 0.000000 6 C 1.467966 2.437717 3.731271 4.614587 4.236917 7 C 2.512924 3.056277 4.092253 4.672866 4.809847 8 O 3.616209 4.000845 5.101836 5.541157 5.942710 9 O 2.737099 3.183258 3.720636 4.183523 4.322651 10 C 1.478974 2.443169 3.266078 4.457689 3.061925 11 C 2.448307 3.715438 4.292092 5.483213 3.759990 12 O 3.122462 4.530856 5.309713 6.476145 4.912466 13 N 3.264253 4.304156 4.411893 5.548277 3.501284 14 H 2.150504 1.108049 2.143801 2.908872 2.926544 15 H 2.103953 1.090947 2.077798 2.497350 3.250029 16 H 3.747831 3.235212 1.867382 2.253929 0.978408 17 H 2.147261 2.703762 4.187649 5.002198 4.837957 18 H 2.078965 3.359199 4.542521 5.515506 4.793613 19 H 3.695744 4.001321 4.449013 4.709684 5.129619 20 H 2.164292 2.964713 4.045830 5.181835 4.009207 21 H 2.078159 2.468008 2.873429 4.050655 2.431326 22 H 4.080982 5.205517 5.274860 6.367858 4.330646 23 H 3.240478 3.985020 3.770800 4.842464 2.682911 6 7 8 9 10 6 C 0.000000 7 C 1.519477 0.000000 8 O 2.413845 1.210824 0.000000 9 O 2.401000 1.355806 2.255850 0.000000 10 C 2.453759 3.813751 4.848116 4.109583 0.000000 11 C 3.108107 4.312762 5.369732 4.422573 1.528453 12 O 3.230154 4.378061 5.276036 4.664279 2.413827 13 N 4.207631 5.220978 6.362179 5.006140 2.450405 14 H 2.991745 3.841144 4.640601 4.201078 2.588887 15 H 2.487398 2.595555 3.337964 2.792268 3.352688 16 H 5.131743 5.551965 6.664195 4.905259 4.026186 17 H 1.102223 2.121111 2.568413 3.264688 2.851199 18 H 1.094292 2.125687 2.887731 2.894793 2.562105 19 H 3.219527 1.870566 2.274753 0.978210 5.082387 20 H 2.635346 4.138244 4.989409 4.737496 1.104172 21 H 3.343377 4.584477 5.653056 4.709982 1.087236 22 H 4.853679 5.748822 6.858267 5.452036 3.368601 23 H 4.433288 5.343336 6.534958 4.970020 2.612807 11 12 13 14 15 11 C 0.000000 12 O 1.227868 0.000000 13 N 1.367444 2.277793 0.000000 14 H 4.071885 4.890950 4.730996 0.000000 15 H 4.539015 5.194305 5.204754 1.765183 0.000000 16 H 4.616337 5.775271 4.160203 3.715499 3.917719 17 H 3.759777 3.821874 4.963684 2.882326 2.641988 18 H 2.689568 2.429288 3.890398 3.869197 3.552045 19 H 5.361852 5.523310 5.915481 5.000053 3.428917 20 H 2.150250 2.628006 3.266292 2.770129 3.755220 21 H 2.164320 3.264737 2.538887 2.433053 3.534422 22 H 2.034452 2.490894 1.012445 5.701364 6.041057 23 H 2.073791 3.164310 1.011930 4.439112 4.923668 16 17 18 19 20 16 H 0.000000 17 H 5.751227 0.000000 18 H 5.702314 1.768404 0.000000 19 H 5.614599 3.961193 3.672494 0.000000 20 H 4.973799 2.621505 2.667487 5.673711 0.000000 21 H 3.339985 3.681904 3.608877 5.677186 1.780485 22 H 4.889124 5.673554 4.373117 6.294117 4.112252 23 H 3.232650 5.201731 4.351444 5.870757 3.577669 21 22 23 21 H 0.000000 22 H 3.548372 0.000000 23 H 2.343983 1.733232 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.025327 -0.116564 -0.437608 2 6 0 0.630112 1.100329 -0.921480 3 6 0 0.340331 2.351483 -0.100201 4 8 0 1.147456 3.234228 0.077640 5 8 0 -0.922019 2.419217 0.394187 6 6 0 0.803521 -1.313288 -0.626785 7 6 0 2.066692 -1.345206 0.217127 8 8 0 3.064081 -1.962406 -0.083499 9 8 0 1.946905 -0.659920 1.380847 10 6 0 -1.389412 -0.273084 -0.987278 11 6 0 -2.232470 -1.082637 -0.002370 12 8 0 -2.199412 -2.309780 0.023825 13 7 0 -3.020170 -0.348068 0.840150 14 1 0 0.390972 1.322670 -1.980323 15 1 0 1.713698 0.989843 -0.859835 16 1 0 -0.955732 3.263461 0.887542 17 1 0 1.114446 -1.450657 -1.675284 18 1 0 0.197232 -2.181803 -0.351881 19 1 0 2.789426 -0.805894 1.855973 20 1 0 -1.404927 -0.786387 -1.964762 21 1 0 -1.801792 0.725190 -1.111674 22 1 0 -3.498181 -0.855764 1.574176 23 1 0 -2.835401 0.635471 0.990196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7525553 0.6910570 0.4156763 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.5623547232 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.292491405 A.U. after 15 cycles Convg = 0.9807D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005026877 RMS 0.001499455 Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.57D-01 RLast= 7.58D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00028 0.00212 0.00366 0.00626 0.00702 Eigenvalues --- 0.00858 0.01991 0.02248 0.03169 0.03322 Eigenvalues --- 0.03791 0.03995 0.04202 0.04623 0.05805 Eigenvalues --- 0.06238 0.06336 0.06447 0.06724 0.07557 Eigenvalues --- 0.09170 0.10636 0.10669 0.13427 0.13899 Eigenvalues --- 0.14553 0.15710 0.16168 0.16455 0.17012 Eigenvalues --- 0.19444 0.22214 0.23104 0.23600 0.24309 Eigenvalues --- 0.25462 0.25893 0.25922 0.27317 0.30989 Eigenvalues --- 0.33155 0.33614 0.34120 0.34327 0.34460 Eigenvalues --- 0.34750 0.35237 0.36012 0.37275 0.37447 Eigenvalues --- 0.39218 0.42846 0.59426 0.61513 0.64848 Eigenvalues --- 0.72427 0.76737 0.78063 0.90534 0.92997 Eigenvalues --- 0.95164 0.99528 1.545651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.23092 -0.23092 Cosine: 0.974 > 0.970 Length: 1.071 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.11855099 RMS(Int)= 0.01012431 Iteration 2 RMS(Cart)= 0.02254030 RMS(Int)= 0.00031961 Iteration 3 RMS(Cart)= 0.00043613 RMS(Int)= 0.00019796 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019796 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76738 -0.00270 -0.00021 -0.00854 -0.00875 2.75863 R2 2.77405 -0.00491 0.00168 -0.01032 -0.00864 2.76542 R3 2.79486 -0.00503 0.00369 0.00071 0.00441 2.79926 R4 2.88074 -0.00042 0.00004 0.00063 0.00067 2.88141 R5 2.09391 -0.00138 0.00011 -0.00359 -0.00348 2.09043 R6 2.06159 0.00046 0.00023 0.00235 0.00258 2.06417 R7 2.28518 -0.00058 0.00036 0.00116 0.00152 2.28670 R8 2.56511 0.00213 -0.00070 -0.00098 -0.00168 2.56343 R9 1.84892 -0.00146 0.00071 0.00215 0.00286 1.85178 R10 2.87139 -0.00035 0.00011 0.00113 0.00124 2.87263 R11 2.08290 0.00061 -0.00065 -0.00018 -0.00082 2.08208 R12 2.06791 0.00126 -0.00028 0.00109 0.00080 2.06872 R13 2.28813 -0.00109 -0.00028 -0.00144 -0.00171 2.28642 R14 2.56210 -0.00203 0.00024 -0.00290 -0.00266 2.55944 R15 1.84855 -0.00159 0.00068 0.00192 0.00260 1.85115 R16 2.88836 -0.00018 -0.00176 -0.00400 -0.00576 2.88260 R17 2.08658 -0.00139 -0.00184 -0.00941 -0.01125 2.07533 R18 2.05458 0.00254 -0.00011 0.00724 0.00712 2.06170 R19 2.32033 -0.00434 0.00081 -0.00191 -0.00111 2.31923 R20 2.58409 -0.00265 -0.00160 -0.00852 -0.01012 2.57398 R21 1.91324 -0.00080 -0.00003 -0.00006 -0.00008 1.91316 R22 1.91227 -0.00108 0.00035 0.00055 0.00090 1.91317 A1 1.96290 0.00221 -0.00062 0.01618 0.01494 1.97784 A2 1.95837 0.00232 0.00160 0.02796 0.02913 1.98750 A3 1.96773 -0.00396 -0.00009 0.00464 0.00373 1.97145 A4 2.00305 -0.00248 0.00134 -0.00091 0.00042 2.00346 A5 1.96697 0.00103 0.00038 0.00076 0.00113 1.96810 A6 1.91955 0.00040 0.00004 0.00674 0.00678 1.92632 A7 1.88505 -0.00006 0.00042 -0.00707 -0.00666 1.87839 A8 1.81470 0.00199 -0.00302 0.00372 0.00069 1.81538 A9 1.86365 -0.00074 0.00055 -0.00327 -0.00273 1.86092 A10 2.15494 0.00155 -0.00305 -0.00539 -0.00845 2.14649 A11 1.99759 -0.00153 0.00292 0.00429 0.00720 2.00480 A12 2.13025 -0.00004 0.00014 0.00127 0.00140 2.13166 A13 1.83253 0.00105 -0.00135 0.00017 -0.00118 1.83135 A14 1.99867 0.00013 -0.00190 -0.00474 -0.00663 1.99204 A15 1.96434 0.00169 -0.00188 0.01514 0.01323 1.97757 A16 1.87740 -0.00012 0.00227 0.00984 0.01209 1.88949 A17 1.86628 -0.00049 0.00068 -0.00193 -0.00126 1.86502 A18 1.88010 -0.00104 0.00296 -0.01003 -0.00705 1.87304 A19 1.87166 -0.00032 -0.00196 -0.00993 -0.01198 1.85968 A20 2.16228 -0.00118 0.00049 -0.00744 -0.00697 2.15532 A21 1.97430 0.00119 -0.00101 0.00333 0.00230 1.97660 A22 2.14543 0.00003 0.00036 0.00441 0.00475 2.15018 A23 1.83939 0.00017 0.00039 0.00061 0.00101 1.84039 A24 1.90212 -0.00104 -0.00858 -0.01659 -0.02528 1.87684 A25 1.97270 -0.00056 0.00181 0.00242 0.00424 1.97694 A26 1.87044 0.00181 -0.00166 0.00573 0.00383 1.87427 A27 1.89281 0.00027 0.00373 0.00451 0.00824 1.90104 A28 1.92926 -0.00015 0.00088 -0.00579 -0.00510 1.92416 A29 1.89676 -0.00033 0.00401 0.00952 0.01346 1.91022 A30 2.12732 0.00094 -0.00473 -0.00897 -0.01424 2.11308 A31 2.01554 -0.00372 0.00248 -0.00793 -0.00603 2.00951 A32 2.14032 0.00278 0.00250 0.01692 0.01882 2.15914 A33 2.03677 0.00036 0.00022 -0.00147 -0.00139 2.03538 A34 2.10400 -0.00164 0.00122 -0.00625 -0.00517 2.09882 A35 2.05566 0.00056 0.00342 0.01199 0.01526 2.07093 D1 -2.52742 -0.00177 -0.00509 0.06137 0.05647 -2.47095 D2 1.58819 -0.00053 -0.00708 0.07119 0.06431 1.65251 D3 -0.48903 -0.00053 -0.00805 0.07024 0.06240 -0.42664 D4 1.51538 -0.00016 -0.00581 0.01749 0.01148 1.52686 D5 -0.65219 0.00108 -0.00779 0.02731 0.01932 -0.63287 D6 -2.72942 0.00107 -0.00876 0.02636 0.01740 -2.71202 D7 1.16789 0.00012 -0.00535 -0.04189 -0.04715 1.12074 D8 -0.96847 -0.00068 -0.00322 -0.04775 -0.05087 -1.01934 D9 -3.02632 -0.00119 -0.00119 -0.05058 -0.05173 -3.07805 D10 -2.87982 0.00183 -0.00375 0.01452 0.01071 -2.86912 D11 1.26700 0.00103 -0.00162 0.00866 0.00699 1.27398 D12 -0.79085 0.00051 0.00041 0.00582 0.00612 -0.78473 D13 -2.66265 0.00024 0.01485 0.06305 0.07792 -2.58473 D14 1.51471 0.00098 0.01492 0.06734 0.08232 1.59703 D15 -0.57448 0.00052 0.00998 0.05028 0.06034 -0.51414 D16 1.38270 -0.00142 0.01442 0.01291 0.02724 1.40994 D17 -0.72313 -0.00068 0.01449 0.01720 0.03164 -0.69149 D18 -2.81232 -0.00113 0.00955 0.00014 0.00967 -2.80265 D19 2.54288 0.00085 0.01544 0.08941 0.10486 2.64773 D20 -0.62870 0.00039 0.01579 0.09589 0.11167 -0.51704 D21 -1.52999 0.00032 0.01729 0.08396 0.10125 -1.42874 D22 1.58161 -0.00014 0.01763 0.09043 0.10806 1.68967 D23 0.44545 0.00038 0.01669 0.07908 0.09578 0.54123 D24 -2.72613 -0.00008 0.01704 0.08555 0.10259 -2.62354 D25 -3.13947 0.00047 0.00225 0.01571 0.01794 -3.12154 D26 -0.02740 0.00005 0.00252 0.02195 0.02449 -0.00290 D27 -2.69522 -0.00050 0.00819 0.01710 0.02530 -2.66992 D28 0.49719 -0.00152 0.01271 0.01039 0.02311 0.52030 D29 -0.50647 0.00141 0.00492 0.03201 0.03691 -0.46956 D30 2.68594 0.00039 0.00944 0.02530 0.03472 2.72065 D31 1.50050 0.00030 0.00441 0.01471 0.01912 1.51963 D32 -1.59028 -0.00072 0.00893 0.00799 0.01694 -1.57334 D33 3.07424 0.00115 -0.00304 0.02612 0.02308 3.09732 D34 -0.01710 0.00018 0.00142 0.01988 0.02129 0.00419 D35 -1.44740 0.00075 -0.06245 -0.13839 -0.20105 -1.64845 D36 1.69471 0.00026 -0.07361 -0.18409 -0.25732 1.43739 D37 0.70678 -0.00041 -0.06319 -0.14297 -0.20649 0.50029 D38 -2.43430 -0.00090 -0.07436 -0.18866 -0.26275 -2.69705 D39 2.78448 -0.00074 -0.05562 -0.13200 -0.18797 2.59651 D40 -0.35659 -0.00123 -0.06678 -0.17769 -0.24424 -0.60083 D41 -3.01379 0.00172 0.00555 0.04915 0.05508 -2.95870 D42 -0.31714 0.00016 0.01748 0.06257 0.08050 -0.23664 D43 0.12833 0.00122 -0.00548 0.00308 -0.00284 0.12548 D44 2.82498 -0.00033 0.00645 0.01651 0.02257 2.84755 Item Value Threshold Converged? Maximum Force 0.005027 0.000450 NO RMS Force 0.001499 0.000300 NO Maximum Displacement 0.501187 0.001800 NO RMS Displacement 0.134100 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.459802 0.000000 3 C 2.514470 1.524777 0.000000 4 O 3.601553 2.407945 1.210068 0.000000 5 O 2.786526 2.429936 1.356510 2.247360 0.000000 6 C 1.463395 2.442138 3.716322 4.624549 4.178040 7 C 2.504304 3.032256 4.031700 4.655160 4.677523 8 O 3.600697 3.970263 5.035792 5.510278 5.812665 9 O 2.736317 3.151779 3.636443 4.163330 4.132461 10 C 1.481306 2.464908 3.296849 4.483040 3.109976 11 C 2.425428 3.688339 4.238192 5.440675 3.674150 12 O 3.180729 4.576849 5.320071 6.509695 4.858748 13 N 3.091319 4.115392 4.169963 5.308329 3.234110 14 H 2.145781 1.106208 2.137760 2.860340 2.973136 15 H 2.105767 1.092313 2.079599 2.510486 3.236132 16 H 3.734776 3.239241 1.866883 2.253953 0.979921 17 H 2.152050 2.745239 4.217578 5.041570 4.846884 18 H 2.084184 3.368143 4.526490 5.524864 4.726435 19 H 3.691223 3.953996 4.340427 4.659343 4.915650 20 H 2.164658 3.024997 4.116073 5.240357 4.104120 21 H 2.085781 2.489377 2.932942 4.085419 2.568893 22 H 3.909073 5.008504 5.013474 6.104651 4.031868 23 H 2.984454 3.693796 3.425482 4.498686 2.333112 6 7 8 9 10 6 C 0.000000 7 C 1.520133 0.000000 8 O 2.409250 1.209919 0.000000 9 O 2.402233 1.354400 2.256708 0.000000 10 C 2.454940 3.810477 4.842333 4.103343 0.000000 11 C 3.100318 4.285176 5.353641 4.365144 1.525405 12 O 3.333891 4.498828 5.412138 4.762337 2.401135 13 N 4.037037 4.962441 6.121473 4.668774 2.438709 14 H 3.026072 3.846886 4.644202 4.185614 2.614224 15 H 2.490455 2.574956 3.301010 2.780912 3.370015 16 H 5.086046 5.433732 6.542244 4.733622 4.073839 17 H 1.101788 2.120410 2.553196 3.270005 2.865813 18 H 1.094717 2.121300 2.884585 2.883560 2.572676 19 H 3.222590 1.871024 2.278777 0.979584 5.077134 20 H 2.630417 4.134093 4.984033 4.728489 1.098216 21 H 3.346847 4.584083 5.646031 4.713292 1.091006 22 H 4.666727 5.455877 6.581162 5.065947 3.354679 23 H 4.171559 4.967196 6.169482 4.508910 2.583569 11 12 13 14 15 11 C 0.000000 12 O 1.227283 0.000000 13 N 1.362089 2.284078 0.000000 14 H 4.067735 4.938632 4.614875 0.000000 15 H 4.515840 5.264779 4.992524 1.763002 0.000000 16 H 4.539448 5.728531 3.903930 3.740593 3.908942 17 H 3.773816 3.912314 4.857806 2.968088 2.669921 18 H 2.704445 2.563648 3.762854 3.913964 3.555976 19 H 5.313028 5.642104 5.573465 4.968778 3.394242 20 H 2.149283 2.567623 3.311345 2.868466 3.800303 21 H 2.160784 3.228934 2.577603 2.425390 3.552919 22 H 2.028777 2.502407 1.012400 5.581858 5.811010 23 H 2.066350 3.167867 1.012405 4.235323 4.595646 16 17 18 19 20 16 H 0.000000 17 H 5.765730 0.000000 18 H 5.648071 1.760559 0.000000 19 H 5.409494 3.963283 3.670584 0.000000 20 H 5.064581 2.639692 2.654759 5.666900 0.000000 21 H 3.459910 3.696720 3.623694 5.677125 1.787235 22 H 4.588657 5.550937 4.224796 5.895894 4.146192 23 H 2.917630 5.009076 4.151232 5.395690 3.609080 21 22 23 21 H 0.000000 22 H 3.583290 0.000000 23 H 2.408672 1.741533 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.058614 -0.137790 -0.503287 2 6 0 0.720195 1.007225 -0.965258 3 6 0 0.556363 2.271342 -0.128531 4 8 0 1.422308 3.110324 -0.025996 5 8 0 -0.650985 2.402955 0.475712 6 6 0 0.653629 -1.410282 -0.625752 7 6 0 1.896977 -1.512765 0.242802 8 8 0 2.845468 -2.213000 -0.029119 9 8 0 1.813511 -0.787530 1.383620 10 6 0 -1.432847 -0.189578 -1.053803 11 6 0 -2.326943 -0.832173 0.001908 12 8 0 -2.563768 -2.036251 -0.016371 13 7 0 -2.768545 0.010394 0.976770 14 1 0 0.507952 1.272543 -2.017995 15 1 0 1.788812 0.788433 -0.907494 16 1 0 -0.603890 3.259120 0.950061 17 1 0 0.965158 -1.637912 -1.657775 18 1 0 -0.024385 -2.213641 -0.320275 19 1 0 2.645636 -0.966986 1.868337 20 1 0 -1.506227 -0.769512 -1.983518 21 1 0 -1.748088 0.838010 -1.240832 22 1 0 -3.223784 -0.416960 1.773690 23 1 0 -2.347582 0.924084 1.090455 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7624212 0.7032528 0.4301864 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 848.7061757015 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.293141152 A.U. after 15 cycles Convg = 0.5151D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005854161 RMS 0.001530880 Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.17D-01 RLast= 6.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00033 0.00217 0.00404 0.00681 0.00744 Eigenvalues --- 0.00883 0.01880 0.02285 0.03232 0.03404 Eigenvalues --- 0.03693 0.03997 0.04148 0.04326 0.06060 Eigenvalues --- 0.06196 0.06333 0.06414 0.06941 0.07591 Eigenvalues --- 0.08890 0.10428 0.10683 0.13388 0.13864 Eigenvalues --- 0.14225 0.15816 0.16161 0.16382 0.17041 Eigenvalues --- 0.20121 0.20743 0.23440 0.23812 0.24805 Eigenvalues --- 0.25470 0.25486 0.26575 0.27582 0.31116 Eigenvalues --- 0.32603 0.33430 0.34018 0.34292 0.34458 Eigenvalues --- 0.34716 0.35151 0.35717 0.37020 0.38127 Eigenvalues --- 0.38673 0.42172 0.59482 0.61505 0.64729 Eigenvalues --- 0.72468 0.76734 0.78188 0.89409 0.92242 Eigenvalues --- 0.94626 0.98990 1.489361000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.967 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.81805 0.18195 Cosine: 0.967 > 0.500 Length: 1.022 GDIIS step was calculated using 2 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.05840361 RMS(Int)= 0.00132116 Iteration 2 RMS(Cart)= 0.00198384 RMS(Int)= 0.00011025 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00011023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75863 -0.00166 0.00159 -0.00761 -0.00602 2.75261 R2 2.76542 -0.00387 0.00157 -0.01157 -0.01000 2.75541 R3 2.79926 -0.00585 -0.00080 -0.00783 -0.00863 2.79064 R4 2.88141 -0.00014 -0.00012 0.00115 0.00102 2.88244 R5 2.09043 -0.00066 0.00063 -0.00224 -0.00161 2.08882 R6 2.06417 -0.00028 -0.00047 0.00120 0.00074 2.06491 R7 2.28670 -0.00176 -0.00028 -0.00091 -0.00118 2.28551 R8 2.56343 0.00288 0.00031 0.00418 0.00449 2.56792 R9 1.85178 -0.00270 -0.00052 0.00004 -0.00048 1.85130 R10 2.87263 0.00028 -0.00023 0.00042 0.00020 2.87283 R11 2.08208 0.00087 0.00015 0.00099 0.00114 2.08322 R12 2.06872 0.00136 -0.00015 0.00257 0.00243 2.07114 R13 2.28642 0.00046 0.00031 0.00057 0.00088 2.28730 R14 2.55944 -0.00103 0.00048 -0.00164 -0.00116 2.55829 R15 1.85115 -0.00275 -0.00047 -0.00016 -0.00063 1.85052 R16 2.88260 0.00363 0.00105 0.00747 0.00852 2.89111 R17 2.07533 0.00077 0.00205 -0.00148 0.00057 2.07590 R18 2.06170 0.00122 -0.00130 0.00518 0.00389 2.06559 R19 2.31923 -0.00230 0.00020 -0.00269 -0.00249 2.31674 R20 2.57398 0.00006 0.00184 -0.00171 0.00013 2.57410 R21 1.91316 -0.00119 0.00002 0.00059 0.00060 1.91376 R22 1.91317 -0.00109 -0.00016 0.00061 0.00045 1.91362 A1 1.97784 0.00267 -0.00272 0.00863 0.00590 1.98375 A2 1.98750 0.00038 -0.00530 0.01976 0.01447 2.00197 A3 1.97145 -0.00298 -0.00068 0.00065 -0.00005 1.97140 A4 2.00346 -0.00074 -0.00008 0.00764 0.00755 2.01101 A5 1.96810 0.00089 -0.00021 0.00476 0.00457 1.97266 A6 1.92632 -0.00027 -0.00123 -0.00421 -0.00547 1.92085 A7 1.87839 -0.00084 0.00121 -0.00958 -0.00837 1.87002 A8 1.81538 0.00167 -0.00013 0.00723 0.00711 1.82250 A9 1.86092 -0.00068 0.00050 -0.00677 -0.00626 1.85466 A10 2.14649 0.00291 0.00154 0.00404 0.00557 2.15206 A11 2.00480 -0.00192 -0.00131 -0.00033 -0.00164 2.00316 A12 2.13166 -0.00100 -0.00026 -0.00361 -0.00387 2.12779 A13 1.83135 0.00117 0.00021 0.00226 0.00248 1.83383 A14 1.99204 0.00227 0.00121 -0.00040 0.00081 1.99284 A15 1.97757 0.00055 -0.00241 0.01225 0.00984 1.98742 A16 1.88949 -0.00163 -0.00220 0.00416 0.00196 1.89144 A17 1.86502 -0.00097 0.00023 -0.00597 -0.00576 1.85926 A18 1.87304 -0.00097 0.00128 -0.00889 -0.00762 1.86542 A19 1.85968 0.00061 0.00218 -0.00244 -0.00029 1.85939 A20 2.15532 0.00084 0.00127 -0.00101 0.00023 2.15554 A21 1.97660 0.00051 -0.00042 0.00039 -0.00006 1.97654 A22 2.15018 -0.00130 -0.00086 0.00127 0.00037 2.15056 A23 1.84039 0.00015 -0.00018 -0.00156 -0.00174 1.83865 A24 1.87684 0.00321 0.00460 0.01848 0.02301 1.89985 A25 1.97694 -0.00150 -0.00077 -0.00709 -0.00777 1.96917 A26 1.87427 0.00018 -0.00070 0.00982 0.00901 1.88328 A27 1.90104 -0.00159 -0.00150 -0.01183 -0.01330 1.88774 A28 1.92416 0.00009 0.00093 -0.00085 -0.00017 1.92400 A29 1.91022 -0.00029 -0.00245 -0.00781 -0.01028 1.89994 A30 2.11308 0.00399 0.00259 0.00613 0.00877 2.12185 A31 2.00951 -0.00281 0.00110 -0.00977 -0.00862 2.00089 A32 2.15914 -0.00112 -0.00342 0.00394 0.00056 2.15971 A33 2.03538 0.00141 0.00025 -0.00171 -0.00201 2.03336 A34 2.09882 -0.00196 0.00094 -0.01662 -0.01623 2.08260 A35 2.07093 -0.00017 -0.00278 -0.00326 -0.00666 2.06427 D1 -2.47095 -0.00176 -0.01027 0.01195 0.00171 -2.46924 D2 1.65251 -0.00075 -0.01170 0.01488 0.00318 1.65569 D3 -0.42664 -0.00029 -0.01135 0.02323 0.01188 -0.41476 D4 1.52686 -0.00036 -0.00209 -0.01614 -0.01822 1.50863 D5 -0.63287 0.00065 -0.00351 -0.01321 -0.01675 -0.64962 D6 -2.71202 0.00110 -0.00317 -0.00487 -0.00805 -2.72007 D7 1.12074 0.00094 0.00858 0.00115 0.00975 1.13049 D8 -1.01934 0.00001 0.00926 -0.00033 0.00893 -1.01041 D9 -3.07805 0.00001 0.00941 -0.00743 0.00199 -3.07606 D10 -2.86912 0.00119 -0.00195 0.03842 0.03646 -2.83265 D11 1.27398 0.00026 -0.00127 0.03693 0.03565 1.30963 D12 -0.78473 0.00026 -0.00111 0.02983 0.02870 -0.75602 D13 -2.58473 -0.00077 -0.01418 -0.02487 -0.03914 -2.62386 D14 1.59703 -0.00005 -0.01498 -0.01831 -0.03329 1.56374 D15 -0.51414 0.00113 -0.01098 -0.01087 -0.02175 -0.53588 D16 1.40994 -0.00215 -0.00496 -0.05673 -0.06178 1.34816 D17 -0.69149 -0.00142 -0.00576 -0.05018 -0.05594 -0.74743 D18 -2.80265 -0.00025 -0.00176 -0.04273 -0.04439 -2.84705 D19 2.64773 0.00083 -0.01908 0.03173 0.01268 2.66041 D20 -0.51704 -0.00020 -0.02032 0.03637 0.01609 -0.50095 D21 -1.42874 0.00078 -0.01842 0.03591 0.01748 -1.41126 D22 1.68967 -0.00024 -0.01966 0.04055 0.02089 1.71057 D23 0.54123 0.00043 -0.01743 0.02768 0.01023 0.55145 D24 -2.62354 -0.00059 -0.01867 0.03232 0.01364 -2.60991 D25 -3.12154 0.00049 -0.00326 0.01569 0.01244 -3.10910 D26 -0.00290 -0.00047 -0.00446 0.02040 0.01593 0.01303 D27 -2.66992 -0.00066 -0.00460 0.02501 0.02042 -2.64950 D28 0.52030 -0.00156 -0.00420 0.01055 0.00634 0.52664 D29 -0.46956 0.00088 -0.00671 0.03605 0.02932 -0.44025 D30 2.72065 -0.00001 -0.00632 0.02158 0.01525 2.73590 D31 1.51963 0.00066 -0.00348 0.02622 0.02276 1.54238 D32 -1.57334 -0.00023 -0.00308 0.01176 0.00868 -1.56466 D33 3.09732 0.00060 -0.00420 0.02466 0.02046 3.11778 D34 0.00419 -0.00036 -0.00387 0.01031 0.00644 0.01063 D35 -1.64845 0.00008 0.03658 -0.10129 -0.06464 -1.71309 D36 1.43739 0.00119 0.04682 -0.09542 -0.04859 1.38879 D37 0.50029 -0.00072 0.03757 -0.10565 -0.06810 0.43219 D38 -2.69705 0.00039 0.04781 -0.09978 -0.05206 -2.74911 D39 2.59651 -0.00202 0.03420 -0.12315 -0.08890 2.50761 D40 -0.60083 -0.00091 0.04444 -0.11728 -0.07286 -0.67369 D41 -2.95870 0.00035 -0.01002 0.03988 0.02969 -2.92902 D42 -0.23664 -0.00149 -0.01465 -0.01576 -0.03032 -0.26696 D43 0.12548 0.00167 0.00052 0.04598 0.04641 0.17189 D44 2.84755 -0.00016 -0.00411 -0.00966 -0.01360 2.83395 Item Value Threshold Converged? Maximum Force 0.005854 0.000450 NO RMS Force 0.001531 0.000300 NO Maximum Displacement 0.283574 0.001800 NO RMS Displacement 0.059022 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.456617 0.000000 3 C 2.518316 1.525319 0.000000 4 O 3.607831 2.411479 1.209441 0.000000 5 O 2.789295 2.431088 1.358886 2.246539 0.000000 6 C 1.458102 2.439773 3.717121 4.631480 4.173655 7 C 2.500641 3.038165 4.037736 4.673851 4.669303 8 O 3.593628 3.966139 5.030885 5.515564 5.798641 9 O 2.736458 3.166748 3.653856 4.199633 4.124929 10 C 1.476741 2.469921 3.300458 4.487071 3.110088 11 C 2.445724 3.719261 4.291769 5.494315 3.737321 12 O 3.236559 4.625049 5.392042 6.584750 4.936663 13 N 3.080685 4.137020 4.225329 5.364870 3.310679 14 H 2.145474 1.105355 2.131296 2.850368 2.976608 15 H 2.099390 1.092702 2.085855 2.525586 3.239639 16 H 3.740985 3.241404 1.870455 2.254444 0.979667 17 H 2.154592 2.749638 4.223034 5.049155 4.853378 18 H 2.081982 3.366666 4.529447 5.533937 4.723005 19 H 3.687141 3.958871 4.346329 4.684265 4.899509 20 H 2.155481 3.010942 4.099181 5.222494 4.089005 21 H 2.089984 2.515952 2.944421 4.097957 2.560771 22 H 3.897381 5.027862 5.077061 6.171730 4.124135 23 H 2.922688 3.684073 3.457638 4.533157 2.403166 6 7 8 9 10 6 C 0.000000 7 C 1.520237 0.000000 8 O 2.409884 1.210385 0.000000 9 O 2.401774 1.353788 2.256791 0.000000 10 C 2.446681 3.797866 4.833630 4.082674 0.000000 11 C 3.080722 4.259503 5.326781 4.343790 1.529911 12 O 3.367523 4.539585 5.448729 4.818153 2.409921 13 N 3.974279 4.874248 6.032818 4.571655 2.435972 14 H 3.028233 3.857298 4.645082 4.201979 2.634753 15 H 2.483454 2.582995 3.292944 2.807504 3.370728 16 H 5.087259 5.435388 6.536700 4.740678 4.071706 17 H 1.102392 2.116580 2.542734 3.269282 2.882422 18 H 1.096001 2.116602 2.888174 2.874284 2.556277 19 H 3.221423 1.869066 2.277086 0.979251 5.055984 20 H 2.634783 4.137322 4.992770 4.722875 1.098519 21 H 3.350890 4.584469 5.651742 4.699568 1.093064 22 H 4.590154 5.345873 6.465450 4.950948 3.351285 23 H 4.055388 4.810085 6.013635 4.327805 2.564131 11 12 13 14 15 11 C 0.000000 12 O 1.225966 0.000000 13 N 1.362156 2.283338 0.000000 14 H 4.104548 4.971349 4.661373 0.000000 15 H 4.534746 5.310248 4.993806 1.758510 0.000000 16 H 4.606117 5.812970 3.990991 3.738033 3.917816 17 H 3.764430 3.928512 4.820779 2.980794 2.660189 18 H 2.660073 2.587114 3.670260 3.916463 3.551106 19 H 5.292490 5.702941 5.473837 4.975674 3.408427 20 H 2.143587 2.553744 3.311394 2.859626 3.786297 21 H 2.166175 3.220389 2.594301 2.478661 3.578506 22 H 2.027868 2.503059 1.012719 5.624107 5.806002 23 H 2.057184 3.159304 1.012642 4.273314 4.556410 16 17 18 19 20 16 H 0.000000 17 H 5.774190 0.000000 18 H 5.650842 1.761879 0.000000 19 H 5.407997 3.957654 3.666383 0.000000 20 H 5.045039 2.665843 2.661346 5.661745 0.000000 21 H 3.444243 3.733371 3.612561 5.661689 1.782631 22 H 4.701601 5.494067 4.114521 5.775578 4.144318 23 H 3.005373 4.933445 4.009908 5.209265 3.599733 21 22 23 21 H 0.000000 22 H 3.599621 0.000000 23 H 2.438948 1.738560 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.081064 -0.098632 -0.511776 2 6 0 0.938506 0.836408 -0.967746 3 6 0 1.079228 2.103730 -0.130673 4 8 0 2.111514 2.727032 -0.037787 5 8 0 -0.059669 2.502967 0.493901 6 6 0 0.310354 -1.497691 -0.636236 7 6 0 1.485206 -1.896181 0.242427 8 8 0 2.256192 -2.786634 -0.036332 9 8 0 1.559465 -1.183328 1.390934 10 6 0 -1.438416 0.167814 -1.028849 11 6 0 -2.462909 -0.316122 -0.000817 12 8 0 -3.014203 -1.405889 -0.107939 13 7 0 -2.663337 0.533676 1.044716 14 1 0 0.796365 1.153164 -2.017161 15 1 0 1.924608 0.368057 -0.920333 16 1 0 0.181125 3.331786 0.957394 17 1 0 0.571498 -1.798111 -1.664253 18 1 0 -0.538564 -2.122014 -0.334943 19 1 0 2.332597 -1.545002 1.870926 20 1 0 -1.640066 -0.343459 -1.979995 21 1 0 -1.534780 1.246084 -1.179970 22 1 0 -3.183445 0.166455 1.832267 23 1 0 -1.996742 1.276794 1.214631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7582962 0.6991903 0.4294395 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.8169337185 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.293897283 A.U. after 15 cycles Convg = 0.4547D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005356631 RMS 0.001208004 Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 2.34D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00212 0.00383 0.00688 0.00796 Eigenvalues --- 0.00906 0.01873 0.02256 0.02577 0.03346 Eigenvalues --- 0.03729 0.03996 0.04157 0.04410 0.05998 Eigenvalues --- 0.06305 0.06387 0.06511 0.06765 0.08013 Eigenvalues --- 0.08986 0.10509 0.10751 0.13277 0.13924 Eigenvalues --- 0.14158 0.15725 0.16150 0.16236 0.17000 Eigenvalues --- 0.19364 0.20371 0.23470 0.23778 0.24053 Eigenvalues --- 0.25117 0.25504 0.26087 0.27251 0.31239 Eigenvalues --- 0.33095 0.33526 0.34195 0.34448 0.34589 Eigenvalues --- 0.34713 0.34986 0.35560 0.36374 0.37849 Eigenvalues --- 0.38786 0.42194 0.59529 0.61520 0.64714 Eigenvalues --- 0.72649 0.76742 0.78514 0.86430 0.92283 Eigenvalues --- 0.94670 0.99087 1.452651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.923 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.49309 -0.49309 Cosine: 0.923 > 0.500 Length: 1.111 GDIIS step was calculated using 2 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.10681023 RMS(Int)= 0.00714614 Iteration 2 RMS(Cart)= 0.01077717 RMS(Int)= 0.00033437 Iteration 3 RMS(Cart)= 0.00011755 RMS(Int)= 0.00032424 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00032424 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75261 -0.00171 -0.00297 -0.00536 -0.00833 2.74427 R2 2.75541 -0.00157 -0.00493 -0.00271 -0.00764 2.74777 R3 2.79064 -0.00536 -0.00425 -0.01441 -0.01867 2.77197 R4 2.88244 -0.00098 0.00051 -0.00079 -0.00029 2.88215 R5 2.08882 0.00025 -0.00079 0.00123 0.00044 2.08925 R6 2.06491 -0.00043 0.00036 -0.00038 -0.00002 2.06489 R7 2.28551 -0.00098 -0.00058 -0.00205 -0.00263 2.28288 R8 2.56792 0.00123 0.00221 0.00648 0.00869 2.57661 R9 1.85130 -0.00268 -0.00024 -0.00103 -0.00127 1.85003 R10 2.87283 0.00095 0.00010 0.00368 0.00377 2.87660 R11 2.08322 0.00052 0.00056 -0.00046 0.00010 2.08332 R12 2.07114 0.00063 0.00120 0.00439 0.00559 2.07673 R13 2.28730 -0.00021 0.00043 0.00173 0.00217 2.28947 R14 2.55829 -0.00045 -0.00057 0.00187 0.00130 2.55959 R15 1.85052 -0.00240 -0.00031 -0.00076 -0.00107 1.84945 R16 2.89111 0.00143 0.00420 0.01002 0.01422 2.90533 R17 2.07590 0.00120 0.00028 0.00303 0.00331 2.07921 R18 2.06559 -0.00013 0.00192 -0.00175 0.00017 2.06576 R19 2.31674 -0.00170 -0.00123 -0.00258 -0.00380 2.31294 R20 2.57410 0.00173 0.00006 0.00493 0.00499 2.57910 R21 1.91376 -0.00121 0.00030 0.00058 0.00088 1.91464 R22 1.91362 -0.00060 0.00022 0.00170 0.00192 1.91553 A1 1.98375 0.00282 0.00291 0.01671 0.01927 2.00302 A2 2.00197 -0.00149 0.00713 0.01407 0.02090 2.02287 A3 1.97140 -0.00139 -0.00003 -0.00388 -0.00463 1.96678 A4 2.01101 -0.00314 0.00372 -0.00164 0.00207 2.01309 A5 1.97266 0.00078 0.00225 0.00810 0.01037 1.98303 A6 1.92085 0.00101 -0.00270 -0.00152 -0.00424 1.91661 A7 1.87002 0.00069 -0.00413 -0.00496 -0.00910 1.86093 A8 1.82250 0.00151 0.00351 0.00483 0.00834 1.83084 A9 1.85466 -0.00066 -0.00309 -0.00549 -0.00854 1.84612 A10 2.15206 0.00195 0.00275 0.00843 0.01117 2.16323 A11 2.00316 -0.00304 -0.00081 -0.01185 -0.01267 1.99049 A12 2.12779 0.00108 -0.00191 0.00354 0.00162 2.12941 A13 1.83383 0.00075 0.00122 0.00091 0.00213 1.83596 A14 1.99284 0.00196 0.00040 0.00245 0.00284 1.99569 A15 1.98742 -0.00018 0.00485 -0.00238 0.00247 1.98989 A16 1.89144 -0.00147 0.00096 0.00039 0.00134 1.89278 A17 1.85926 -0.00038 -0.00284 -0.00347 -0.00632 1.85294 A18 1.86542 -0.00039 -0.00376 0.00434 0.00057 1.86599 A19 1.85939 0.00037 -0.00014 -0.00111 -0.00128 1.85811 A20 2.15554 0.00097 0.00011 0.00886 0.00896 2.16450 A21 1.97654 0.00063 -0.00003 -0.00777 -0.00782 1.96872 A22 2.15056 -0.00160 0.00018 -0.00134 -0.00117 2.14938 A23 1.83865 0.00049 -0.00086 -0.00301 -0.00387 1.83479 A24 1.89985 0.00006 0.01135 0.00325 0.01454 1.91439 A25 1.96917 0.00001 -0.00383 0.00180 -0.00197 1.96720 A26 1.88328 0.00013 0.00444 0.00255 0.00693 1.89022 A27 1.88774 0.00016 -0.00656 0.00211 -0.00447 1.88327 A28 1.92400 -0.00023 -0.00008 -0.00710 -0.00740 1.91660 A29 1.89994 -0.00015 -0.00507 -0.00295 -0.00807 1.89187 A30 2.12185 0.00269 0.00432 0.00675 0.01089 2.13274 A31 2.00089 -0.00243 -0.00425 -0.00779 -0.01223 1.98866 A32 2.15971 -0.00023 0.00028 0.00196 0.00205 2.16176 A33 2.03336 0.00119 -0.00099 0.00202 -0.00055 2.03281 A34 2.08260 -0.00101 -0.00800 -0.01734 -0.02691 2.05569 A35 2.06427 -0.00053 -0.00328 -0.01323 -0.01839 2.04587 D1 -2.46924 -0.00098 0.00084 0.03893 0.04002 -2.42922 D2 1.65569 -0.00001 0.00157 0.04025 0.04204 1.69772 D3 -0.41476 -0.00037 0.00586 0.04298 0.04906 -0.36570 D4 1.50863 -0.00026 -0.00899 0.01360 0.00440 1.51303 D5 -0.64962 0.00071 -0.00826 0.01491 0.00641 -0.64321 D6 -2.72007 0.00034 -0.00397 0.01764 0.01344 -2.70663 D7 1.13049 0.00118 0.00481 -0.02090 -0.01602 1.11447 D8 -1.01041 0.00025 0.00440 -0.01620 -0.01173 -1.02214 D9 -3.07606 0.00090 0.00098 -0.01361 -0.01256 -3.08863 D10 -2.83265 0.00038 0.01798 0.01242 0.03033 -2.80232 D11 1.30963 -0.00056 0.01758 0.01712 0.03462 1.34425 D12 -0.75602 0.00009 0.01415 0.01971 0.03379 -0.72223 D13 -2.62386 0.00083 -0.01930 0.05301 0.03359 -2.59027 D14 1.56374 0.00058 -0.01642 0.04698 0.03051 1.59424 D15 -0.53588 0.00067 -0.01072 0.04781 0.03714 -0.49875 D16 1.34816 -0.00046 -0.03047 0.01816 -0.01234 1.33582 D17 -0.74743 -0.00071 -0.02758 0.01213 -0.01543 -0.76286 D18 -2.84705 -0.00062 -0.02189 0.01296 -0.00880 -2.85584 D19 2.66041 0.00128 0.00625 0.05462 0.06089 2.72130 D20 -0.50095 0.00020 0.00793 0.06111 0.06907 -0.43188 D21 -1.41126 0.00057 0.00862 0.06012 0.06873 -1.34253 D22 1.71057 -0.00050 0.01030 0.06660 0.07691 1.78748 D23 0.55145 0.00078 0.00504 0.05407 0.05908 0.61053 D24 -2.60991 -0.00029 0.00672 0.06056 0.06726 -2.54264 D25 -3.10910 0.00028 0.00613 0.00524 0.01140 -3.09770 D26 0.01303 -0.00076 0.00786 0.01169 0.01953 0.03256 D27 -2.64950 -0.00068 0.01007 0.04495 0.05502 -2.59448 D28 0.52664 -0.00085 0.00313 0.05308 0.05622 0.58286 D29 -0.44025 0.00017 0.01446 0.04086 0.05531 -0.38494 D30 2.73590 -0.00000 0.00752 0.04899 0.05650 2.79240 D31 1.54238 0.00024 0.01122 0.03998 0.05121 1.59359 D32 -1.56466 0.00007 0.00428 0.04811 0.05240 -1.51225 D33 3.11778 -0.00009 0.01009 -0.00804 0.00205 3.11984 D34 0.01063 -0.00032 0.00317 -0.00016 0.00301 0.01363 D35 -1.71309 -0.00078 -0.03187 -0.18865 -0.22055 -1.93364 D36 1.38879 0.00008 -0.02396 -0.16364 -0.18754 1.20125 D37 0.43219 -0.00062 -0.03358 -0.18315 -0.21683 0.21537 D38 -2.74911 0.00023 -0.02567 -0.15814 -0.18382 -2.93292 D39 2.50761 -0.00084 -0.04384 -0.18956 -0.23340 2.27421 D40 -0.67369 0.00001 -0.03593 -0.16454 -0.20039 -0.87408 D41 -2.92902 -0.00005 0.01464 0.03147 0.04573 -2.88329 D42 -0.26696 -0.00092 -0.01495 -0.03398 -0.04842 -0.31538 D43 0.17189 0.00090 0.02289 0.05722 0.07958 0.25148 D44 2.83395 0.00003 -0.00671 -0.00824 -0.01456 2.81939 Item Value Threshold Converged? Maximum Force 0.005357 0.000450 NO RMS Force 0.001208 0.000300 NO Maximum Displacement 0.546370 0.001800 NO RMS Displacement 0.110356 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452208 0.000000 3 C 2.516151 1.525167 0.000000 4 O 3.617770 2.417255 1.208048 0.000000 5 O 2.758110 2.424863 1.363484 2.250441 0.000000 6 C 1.454058 2.447906 3.710028 4.648711 4.117710 7 C 2.501264 3.047288 4.019485 4.696429 4.580179 8 O 3.587813 3.955887 4.991449 5.510635 5.700577 9 O 2.748815 3.203945 3.660350 4.265736 4.023483 10 C 1.466863 2.474201 3.312151 4.494601 3.117387 11 C 2.456589 3.726063 4.289576 5.494346 3.700041 12 O 3.346369 4.709661 5.445485 6.648724 4.920753 13 N 2.983857 4.044398 4.126806 5.263974 3.193426 14 H 2.148898 1.105585 2.124434 2.824253 2.997612 15 H 2.092519 1.092693 2.092157 2.557147 3.227234 16 H 3.717357 3.238235 1.875407 2.261950 0.978996 17 H 2.152742 2.770000 4.233778 5.076875 4.833536 18 H 2.081667 3.373410 4.519378 5.547946 4.655216 19 H 3.693135 3.983669 4.337162 4.738801 4.783552 20 H 2.146762 3.029806 4.126990 5.244879 4.118590 21 H 2.086561 2.525471 2.978798 4.114536 2.628298 22 H 3.809220 4.938094 4.981138 6.073223 4.005297 23 H 2.709433 3.495306 3.295219 4.371903 2.276475 6 7 8 9 10 6 C 0.000000 7 C 1.522234 0.000000 8 O 2.418359 1.211533 0.000000 9 O 2.397865 1.354478 2.257686 0.000000 10 C 2.431325 3.781977 4.823289 4.058501 0.000000 11 C 3.077525 4.244288 5.328466 4.293298 1.537436 12 O 3.526522 4.714793 5.656275 4.944194 2.422206 13 N 3.832456 4.672565 5.845549 4.308263 2.435038 14 H 3.062566 3.889474 4.662338 4.249945 2.656906 15 H 2.485567 2.598944 3.275352 2.878079 3.365467 16 H 5.040921 5.360101 6.448474 4.657888 4.072044 17 H 1.102445 2.113541 2.538384 3.272081 2.885614 18 H 1.098957 2.120913 2.917371 2.848303 2.531150 19 H 3.217398 1.866610 2.273470 0.978687 5.030787 20 H 2.622262 4.127612 4.991237 4.705069 1.100271 21 H 3.342182 4.579866 5.645540 4.698175 1.093154 22 H 4.439357 5.121722 6.252982 4.654329 3.349109 23 H 3.767615 4.426620 5.635667 3.878024 2.537746 11 12 13 14 15 11 C 0.000000 12 O 1.223954 0.000000 13 N 1.364799 2.285205 0.000000 14 H 4.128371 5.043440 4.620629 0.000000 15 H 4.538585 5.422095 4.875053 1.753039 0.000000 16 H 4.561599 5.782537 3.873450 3.748201 3.918100 17 H 3.778203 4.078554 4.722448 3.039424 2.659282 18 H 2.645365 2.763563 3.525813 3.948634 3.556035 19 H 5.243904 5.841482 5.203273 5.013936 3.465510 20 H 2.148104 2.537752 3.333170 2.909468 3.788383 21 H 2.167491 3.172171 2.650989 2.485799 3.582548 22 H 2.030266 2.512332 1.013183 5.584375 5.684773 23 H 2.044468 3.148478 1.013657 4.172450 4.312803 16 17 18 19 20 16 H 0.000000 17 H 5.760660 0.000000 18 H 5.590144 1.763444 0.000000 19 H 5.307800 3.957108 3.647974 0.000000 20 H 5.067379 2.673876 2.631643 5.644050 0.000000 21 H 3.492645 3.739656 3.592390 5.657284 1.778969 22 H 4.579486 5.381162 3.956616 5.464131 4.156968 23 H 2.911406 4.704457 3.732302 4.748069 3.596861 21 22 23 21 H 0.000000 22 H 3.651699 0.000000 23 H 2.552512 1.730195 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091594 0.081540 -0.555298 2 6 0 -1.024636 -0.734939 -0.998355 3 6 0 -1.320710 -1.958481 -0.137298 4 8 0 -2.400055 -2.498066 -0.080352 5 8 0 -0.246581 -2.414751 0.567794 6 6 0 -0.126162 1.515845 -0.653454 7 6 0 -1.244325 2.043014 0.234804 8 8 0 -1.941571 2.993352 -0.045404 9 8 0 -1.353151 1.362771 1.401010 10 6 0 1.414891 -0.324367 -1.040903 11 6 0 2.481301 0.022227 0.010929 12 8 0 3.312597 0.902426 -0.168681 13 7 0 2.403929 -0.730289 1.146890 14 1 0 -0.923475 -1.096882 -2.038106 15 1 0 -1.945276 -0.146778 -0.976801 16 1 0 -0.566634 -3.213583 1.034556 17 1 0 -0.353533 1.866302 -1.673682 18 1 0 0.795485 2.029371 -0.345940 19 1 0 -2.081221 1.801814 1.885762 20 1 0 1.693321 0.173631 -1.981686 21 1 0 1.401179 -1.403818 -1.212895 22 1 0 2.922697 -0.392168 1.948822 23 1 0 1.536717 -1.222306 1.329544 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7672000 0.6920215 0.4357488 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 849.4745492294 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.294465864 A.U. after 15 cycles Convg = 0.6955D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002933325 RMS 0.000809227 Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 5.78D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00034 0.00197 0.00309 0.00731 0.00797 Eigenvalues --- 0.00929 0.01850 0.02302 0.02520 0.03362 Eigenvalues --- 0.03708 0.03995 0.04153 0.04446 0.05967 Eigenvalues --- 0.06277 0.06356 0.06428 0.06782 0.08254 Eigenvalues --- 0.09012 0.10606 0.10797 0.13651 0.14094 Eigenvalues --- 0.14386 0.15842 0.16168 0.16291 0.17154 Eigenvalues --- 0.19040 0.20529 0.23271 0.23884 0.24863 Eigenvalues --- 0.25434 0.25900 0.26130 0.27254 0.31240 Eigenvalues --- 0.33206 0.33601 0.34208 0.34463 0.34577 Eigenvalues --- 0.34720 0.35382 0.35963 0.36703 0.37857 Eigenvalues --- 0.38805 0.42400 0.59656 0.61523 0.64709 Eigenvalues --- 0.72360 0.76743 0.78506 0.87007 0.92284 Eigenvalues --- 0.94804 0.99154 1.388191000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.498 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07179 -0.07179 Cosine: 0.975 > 0.970 Length: 1.038 GDIIS step was calculated using 2 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.09596317 RMS(Int)= 0.00336738 Iteration 2 RMS(Cart)= 0.00499375 RMS(Int)= 0.00007953 Iteration 3 RMS(Cart)= 0.00001327 RMS(Int)= 0.00007885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007885 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74427 -0.00055 -0.00060 -0.00468 -0.00527 2.73900 R2 2.74777 -0.00032 -0.00055 -0.00382 -0.00437 2.74340 R3 2.77197 -0.00027 -0.00134 -0.00650 -0.00784 2.76413 R4 2.88215 -0.00046 -0.00002 -0.00125 -0.00127 2.88088 R5 2.08925 0.00000 0.00003 -0.00091 -0.00088 2.08837 R6 2.06489 0.00019 -0.00000 0.00185 0.00185 2.06674 R7 2.28288 -0.00013 -0.00019 -0.00040 -0.00059 2.28229 R8 2.57661 -0.00199 0.00062 -0.00010 0.00052 2.57713 R9 1.85003 -0.00219 -0.00009 -0.00282 -0.00292 1.84712 R10 2.87660 0.00026 0.00027 0.00157 0.00184 2.87845 R11 2.08332 0.00053 0.00001 0.00091 0.00092 2.08424 R12 2.07673 -0.00116 0.00040 -0.00065 -0.00025 2.07647 R13 2.28947 -0.00293 0.00016 -0.00086 -0.00070 2.28876 R14 2.55959 -0.00035 0.00009 -0.00275 -0.00265 2.55694 R15 1.84945 -0.00172 -0.00008 -0.00208 -0.00215 1.84730 R16 2.90533 -0.00054 0.00102 0.00595 0.00697 2.91230 R17 2.07921 0.00010 0.00024 0.00019 0.00043 2.07964 R18 2.06576 0.00033 0.00001 0.00233 0.00235 2.06811 R19 2.31294 -0.00089 -0.00027 -0.00315 -0.00343 2.30951 R20 2.57910 0.00142 0.00036 0.00245 0.00281 2.58191 R21 1.91464 -0.00133 0.00006 -0.00107 -0.00101 1.91363 R22 1.91553 -0.00029 0.00014 0.00103 0.00117 1.91670 A1 2.00302 0.00014 0.00138 0.00397 0.00515 2.00817 A2 2.02287 -0.00128 0.00150 0.01108 0.01244 2.03531 A3 1.96678 0.00080 -0.00033 0.00460 0.00403 1.97081 A4 2.01309 -0.00146 0.00015 0.00264 0.00277 2.01585 A5 1.98303 -0.00078 0.00074 -0.00355 -0.00280 1.98023 A6 1.91661 0.00133 -0.00030 0.00670 0.00636 1.92298 A7 1.86093 0.00120 -0.00065 -0.00398 -0.00463 1.85629 A8 1.83084 0.00013 0.00060 0.00491 0.00547 1.83631 A9 1.84612 -0.00029 -0.00061 -0.00708 -0.00767 1.83845 A10 2.16323 -0.00027 0.00080 0.00183 0.00262 2.16585 A11 1.99049 -0.00070 -0.00091 -0.00802 -0.00894 1.98154 A12 2.12941 0.00096 0.00012 0.00611 0.00621 2.13562 A13 1.83596 0.00091 0.00015 0.00520 0.00535 1.84131 A14 1.99569 0.00058 0.00020 -0.00262 -0.00241 1.99327 A15 1.98989 -0.00007 0.00018 0.00270 0.00288 1.99277 A16 1.89278 -0.00095 0.00010 0.00369 0.00378 1.89656 A17 1.85294 0.00055 -0.00045 0.00280 0.00235 1.85530 A18 1.86599 -0.00036 0.00004 -0.00505 -0.00500 1.86099 A19 1.85811 0.00022 -0.00009 -0.00212 -0.00221 1.85590 A20 2.16450 -0.00040 0.00064 0.00195 0.00260 2.16709 A21 1.96872 0.00172 -0.00056 -0.00134 -0.00190 1.96682 A22 2.14938 -0.00131 -0.00008 -0.00049 -0.00057 2.14881 A23 1.83479 0.00144 -0.00028 0.00603 0.00575 1.84054 A24 1.91439 0.00132 0.00104 0.01917 0.02019 1.93458 A25 1.96720 0.00024 -0.00014 0.00535 0.00514 1.97234 A26 1.89022 -0.00019 0.00050 0.00079 0.00142 1.89164 A27 1.88327 -0.00093 -0.00032 -0.00294 -0.00345 1.87982 A28 1.91660 -0.00079 -0.00053 -0.02175 -0.02231 1.89429 A29 1.89187 0.00031 -0.00058 -0.00181 -0.00251 1.88936 A30 2.13274 0.00013 0.00078 -0.00050 0.00024 2.13298 A31 1.98866 -0.00080 -0.00088 -0.00580 -0.00671 1.98195 A32 2.16176 0.00067 0.00015 0.00636 0.00648 2.16824 A33 2.03281 -0.00015 -0.00004 -0.00278 -0.00313 2.02968 A34 2.05569 0.00028 -0.00193 -0.00904 -0.01127 2.04441 A35 2.04587 0.00021 -0.00132 -0.00472 -0.00642 2.03946 D1 -2.42922 -0.00001 0.00287 0.05919 0.06210 -2.36712 D2 1.69772 0.00022 0.00302 0.06555 0.06861 1.76634 D3 -0.36570 0.00017 0.00352 0.07218 0.07576 -0.28993 D4 1.51303 -0.00001 0.00032 0.03516 0.03541 1.54844 D5 -0.64321 0.00022 0.00046 0.04151 0.04192 -0.60129 D6 -2.70663 0.00017 0.00096 0.04814 0.04907 -2.65756 D7 1.11447 0.00133 -0.00115 -0.00737 -0.00850 1.10598 D8 -1.02214 0.00016 -0.00084 -0.01129 -0.01210 -1.03424 D9 -3.08863 0.00058 -0.00090 -0.01283 -0.01372 -3.10234 D10 -2.80232 0.00039 0.00218 0.01886 0.02102 -2.78130 D11 1.34425 -0.00078 0.00249 0.01495 0.01741 1.36167 D12 -0.72223 -0.00036 0.00243 0.01340 0.01580 -0.70644 D13 -2.59027 -0.00036 0.00241 -0.03302 -0.03055 -2.62082 D14 1.59424 -0.00025 0.00219 -0.04609 -0.04393 1.55031 D15 -0.49875 -0.00066 0.00267 -0.04769 -0.04497 -0.54372 D16 1.33582 -0.00009 -0.00089 -0.05620 -0.05708 1.27874 D17 -0.76286 0.00002 -0.00111 -0.06927 -0.07046 -0.83331 D18 -2.85584 -0.00039 -0.00063 -0.07087 -0.07150 -2.92734 D19 2.72130 0.00175 0.00437 0.08468 0.08906 2.81036 D20 -0.43188 0.00032 0.00496 0.07613 0.08110 -0.35078 D21 -1.34253 0.00063 0.00493 0.07864 0.08357 -1.25895 D22 1.78748 -0.00080 0.00552 0.07009 0.07561 1.86309 D23 0.61053 0.00084 0.00424 0.07120 0.07542 0.68596 D24 -2.54264 -0.00058 0.00483 0.06264 0.06746 -2.47518 D25 -3.09770 0.00030 0.00082 0.01187 0.01269 -3.08501 D26 0.03256 -0.00111 0.00140 0.00347 0.00486 0.03742 D27 -2.59448 -0.00069 0.00395 -0.00029 0.00366 -2.59082 D28 0.58286 -0.00100 0.00404 -0.00429 -0.00025 0.58261 D29 -0.38494 0.00006 0.00397 0.00358 0.00756 -0.37738 D30 2.79240 -0.00026 0.00406 -0.00041 0.00365 2.79605 D31 1.59359 0.00040 0.00368 0.00020 0.00387 1.59746 D32 -1.51225 0.00008 0.00376 -0.00379 -0.00004 -1.51229 D33 3.11984 -0.00011 0.00015 0.00448 0.00462 3.12446 D34 0.01363 -0.00044 0.00022 0.00046 0.00068 0.01432 D35 -1.93364 -0.00057 -0.01583 -0.12051 -0.13640 -2.07004 D36 1.20125 -0.00019 -0.01346 -0.11129 -0.12483 1.07643 D37 0.21537 -0.00006 -0.01557 -0.10394 -0.11955 0.09581 D38 -2.93292 0.00032 -0.01320 -0.09473 -0.10798 -3.04090 D39 2.27421 -0.00067 -0.01676 -0.11994 -0.13657 2.13764 D40 -0.87408 -0.00028 -0.01439 -0.11072 -0.12500 -0.99908 D41 -2.88329 -0.00078 0.00328 0.02345 0.02663 -2.85666 D42 -0.31538 -0.00010 -0.00348 -0.00681 -0.01020 -0.32558 D43 0.25148 -0.00039 0.00571 0.03282 0.03844 0.28992 D44 2.81939 0.00028 -0.00105 0.00255 0.00161 2.82100 Item Value Threshold Converged? Maximum Force 0.002933 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.365594 0.001800 NO RMS Displacement 0.097107 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.449417 0.000000 3 C 2.515440 1.524496 0.000000 4 O 3.629009 2.418034 1.207737 0.000000 5 O 2.730377 2.417485 1.363760 2.254265 0.000000 6 C 1.451743 2.447626 3.689379 4.652641 4.048290 7 C 2.498217 3.042351 3.965470 4.691178 4.439425 8 O 3.584860 3.951654 4.933065 5.497011 5.559142 9 O 2.742786 3.190904 3.585528 4.259563 3.826245 10 C 1.462712 2.477878 3.338592 4.508631 3.163904 11 C 2.473607 3.750878 4.347032 5.554444 3.762902 12 O 3.413482 4.758926 5.514780 6.721303 4.984467 13 N 2.934675 4.036680 4.171805 5.325676 3.247355 14 H 2.144153 1.105118 2.119987 2.790660 3.019525 15 H 2.095360 1.093672 2.096476 2.583225 3.209723 16 H 3.695650 3.234014 1.878210 2.273063 0.977453 17 H 2.153037 2.779006 4.228580 5.082694 4.801731 18 H 2.082308 3.373826 4.502699 5.555148 4.586351 19 H 3.686102 3.968008 4.247330 4.720618 4.563368 20 H 2.146839 3.018951 4.136555 5.231787 4.163085 21 H 2.084920 2.547945 3.022686 4.132654 2.712532 22 H 3.768267 4.936417 5.040196 6.159780 4.065968 23 H 2.597492 3.456279 3.337962 4.440937 2.350018 6 7 8 9 10 6 C 0.000000 7 C 1.523208 0.000000 8 O 2.420567 1.211162 0.000000 9 O 2.396052 1.353074 2.255763 0.000000 10 C 2.429193 3.774794 4.821184 4.039449 0.000000 11 C 3.064511 4.232137 5.312641 4.287164 1.541124 12 O 3.612679 4.825479 5.766606 5.064514 2.424173 13 N 3.707324 4.511386 5.677864 4.139916 2.434113 14 H 3.089752 3.917239 4.702889 4.252480 2.650773 15 H 2.481380 2.614432 3.278599 2.915653 3.361617 16 H 4.979272 5.229554 6.312315 4.473198 4.107956 17 H 1.102932 2.116530 2.543103 3.272695 2.894952 18 H 1.098823 2.117879 2.916911 2.842679 2.529094 19 H 3.218002 1.868520 2.276496 0.977548 5.011647 20 H 2.652386 4.154885 5.027025 4.716809 1.100498 21 H 3.348500 4.572881 5.650246 4.662110 1.094395 22 H 4.302862 4.946501 6.059116 4.488167 3.345194 23 H 3.552879 4.148045 5.352806 3.574605 2.524165 11 12 13 14 15 11 C 0.000000 12 O 1.222141 0.000000 13 N 1.366286 2.288882 0.000000 14 H 4.134342 5.051773 4.619932 0.000000 15 H 4.562480 5.485930 4.855845 1.748341 0.000000 16 H 4.621780 5.840615 3.941056 3.760645 3.913499 17 H 3.762384 4.135838 4.620556 3.092570 2.637424 18 H 2.616929 2.867410 3.367237 3.971050 3.554791 19 H 5.235179 5.967255 5.024566 5.018596 3.502053 20 H 2.148902 2.529276 3.338539 2.886849 3.762201 21 H 2.155235 3.122841 2.677406 2.500055 3.601019 22 H 2.029260 2.519669 1.012648 5.584995 5.671480 23 H 2.039517 3.146287 1.014276 4.164312 4.247497 16 17 18 19 20 16 H 0.000000 17 H 5.732690 0.000000 18 H 5.526227 1.762268 0.000000 19 H 5.091250 3.961284 3.645030 0.000000 20 H 5.099928 2.710573 2.678210 5.658539 0.000000 21 H 3.552725 3.775670 3.588952 5.620178 1.778549 22 H 4.664214 5.255704 3.776025 5.281241 4.153430 23 H 3.018207 4.530647 3.486958 4.435227 3.584674 21 22 23 21 H 0.000000 22 H 3.672744 0.000000 23 H 2.615746 1.726871 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.115124 0.038318 -0.577061 2 6 0 -1.099518 -0.610262 -1.029608 3 6 0 -1.617381 -1.731079 -0.135362 4 8 0 -2.749553 -2.150679 -0.162783 5 8 0 -0.668195 -2.245542 0.697833 6 6 0 0.107110 1.487490 -0.663059 7 6 0 -0.937689 2.159669 0.218266 8 8 0 -1.493231 3.199819 -0.058094 9 8 0 -1.156196 1.488932 1.372898 10 6 0 1.377654 -0.551702 -1.021380 11 6 0 2.489670 -0.315107 0.019057 12 8 0 3.500195 0.321262 -0.240757 13 7 0 2.231865 -0.886031 1.233272 14 1 0 -1.018556 -1.035572 -2.046389 15 1 0 -1.916676 0.114627 -1.083519 16 1 0 -1.106649 -2.979464 1.171681 17 1 0 -0.049682 1.878654 -1.682307 18 1 0 1.085424 1.864687 -0.334372 19 1 0 -1.823433 2.014261 1.857070 20 1 0 1.727127 -0.146144 -1.982882 21 1 0 1.232866 -1.630336 -1.136647 22 1 0 2.788226 -0.554814 2.011869 23 1 0 1.269198 -1.136291 1.431762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7884592 0.6733497 0.4398128 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 850.5147583484 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.294861212 A.U. after 15 cycles Convg = 0.4375D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003239582 RMS 0.000897876 Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.32D+00 RLast= 4.19D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00012 0.00161 0.00424 0.00746 0.00823 Eigenvalues --- 0.00946 0.01829 0.02206 0.02787 0.03410 Eigenvalues --- 0.03733 0.04000 0.04271 0.04799 0.05807 Eigenvalues --- 0.06180 0.06303 0.06378 0.06793 0.08308 Eigenvalues --- 0.09174 0.10366 0.10834 0.13749 0.14207 Eigenvalues --- 0.14240 0.15863 0.16166 0.16327 0.17180 Eigenvalues --- 0.20625 0.22590 0.23176 0.23940 0.24796 Eigenvalues --- 0.25328 0.25612 0.27147 0.27556 0.31369 Eigenvalues --- 0.33176 0.33642 0.34206 0.34488 0.34640 Eigenvalues --- 0.34840 0.35393 0.35791 0.37208 0.37796 Eigenvalues --- 0.38838 0.41198 0.59884 0.61523 0.64714 Eigenvalues --- 0.71747 0.76729 0.78781 0.86987 0.93525 Eigenvalues --- 0.94474 0.99988 1.337441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.839 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.01736 -0.01736 Cosine: 1.000 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.14118506 RMS(Int)= 0.02691616 Iteration 2 RMS(Cart)= 0.05552238 RMS(Int)= 0.00198857 Iteration 3 RMS(Cart)= 0.00291902 RMS(Int)= 0.00006799 Iteration 4 RMS(Cart)= 0.00000542 RMS(Int)= 0.00006788 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006788 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73900 -0.00011 -0.00009 -0.00184 -0.00193 2.73707 R2 2.74340 0.00052 -0.00008 0.00332 0.00324 2.74664 R3 2.76413 -0.00067 -0.00014 -0.00253 -0.00267 2.76146 R4 2.88088 0.00022 -0.00002 0.00084 0.00082 2.88170 R5 2.08837 -0.00015 -0.00002 -0.00129 -0.00130 2.08706 R6 2.06674 -0.00001 0.00003 0.00302 0.00305 2.06979 R7 2.28229 0.00037 -0.00001 -0.00029 -0.00030 2.28199 R8 2.57713 -0.00324 0.00001 -0.00313 -0.00312 2.57401 R9 1.84712 -0.00101 -0.00005 -0.00343 -0.00348 1.84364 R10 2.87845 0.00021 0.00003 0.00226 0.00229 2.88074 R11 2.08424 0.00011 0.00002 0.00049 0.00051 2.08475 R12 2.07647 -0.00092 -0.00000 -0.00341 -0.00341 2.07306 R13 2.28876 -0.00245 -0.00001 -0.00148 -0.00150 2.28727 R14 2.55694 0.00101 -0.00005 -0.00274 -0.00279 2.55415 R15 1.84730 -0.00080 -0.00004 -0.00242 -0.00246 1.84484 R16 2.91230 -0.00169 0.00012 0.00641 0.00653 2.91883 R17 2.07964 0.00021 0.00001 -0.00012 -0.00011 2.07953 R18 2.06811 0.00020 0.00004 0.00117 0.00121 2.06932 R19 2.30951 0.00017 -0.00006 -0.00281 -0.00287 2.30664 R20 2.58191 0.00121 0.00005 0.00604 0.00609 2.58799 R21 1.91363 -0.00070 -0.00002 -0.00115 -0.00117 1.91246 R22 1.91670 -0.00029 0.00002 0.00265 0.00267 1.91937 A1 2.00817 0.00057 0.00009 -0.00338 -0.00348 2.00469 A2 2.03531 -0.00310 0.00022 0.00922 0.00935 2.04466 A3 1.97081 0.00227 0.00007 0.01180 0.01180 1.98261 A4 2.01585 -0.00211 0.00005 0.00958 0.00959 2.02544 A5 1.98023 -0.00039 -0.00005 -0.00691 -0.00695 1.97328 A6 1.92298 0.00103 0.00011 0.00509 0.00514 1.92811 A7 1.85629 0.00120 -0.00008 -0.00164 -0.00170 1.85460 A8 1.83631 0.00064 0.00009 0.00230 0.00232 1.83863 A9 1.83845 -0.00016 -0.00013 -0.00962 -0.00975 1.82870 A10 2.16585 -0.00104 0.00005 -0.00317 -0.00313 2.16272 A11 1.98154 0.00040 -0.00016 -0.00406 -0.00422 1.97732 A12 2.13562 0.00062 0.00011 0.00718 0.00728 2.14290 A13 1.84131 0.00032 0.00009 0.00653 0.00663 1.84793 A14 1.99327 0.00079 -0.00004 -0.00392 -0.00396 1.98931 A15 1.99277 -0.00016 0.00005 -0.00496 -0.00491 1.98786 A16 1.89656 -0.00104 0.00007 0.00656 0.00662 1.90318 A17 1.85530 0.00030 0.00004 0.00591 0.00594 1.86124 A18 1.86099 -0.00018 -0.00009 -0.00374 -0.00382 1.85717 A19 1.85590 0.00028 -0.00004 0.00032 0.00029 1.85618 A20 2.16709 -0.00075 0.00005 0.00358 0.00361 2.17070 A21 1.96682 0.00170 -0.00003 -0.00406 -0.00411 1.96272 A22 2.14881 -0.00094 -0.00001 0.00077 0.00074 2.14955 A23 1.84054 0.00062 0.00010 0.00753 0.00763 1.84817 A24 1.93458 -0.00102 0.00035 0.02060 0.02086 1.95544 A25 1.97234 0.00134 0.00009 0.01535 0.01531 1.98765 A26 1.89164 -0.00061 0.00002 -0.00534 -0.00514 1.88649 A27 1.87982 -0.00030 -0.00006 -0.00478 -0.00521 1.87461 A28 1.89429 0.00058 -0.00039 -0.02939 -0.02977 1.86452 A29 1.88936 0.00003 -0.00004 0.00125 0.00105 1.89042 A30 2.13298 0.00081 0.00000 -0.00369 -0.00373 2.12925 A31 1.98195 -0.00081 -0.00012 -0.00345 -0.00361 1.97835 A32 2.16824 -0.00001 0.00011 0.00706 0.00712 2.17536 A33 2.02968 0.00026 -0.00005 0.00072 0.00060 2.03029 A34 2.04441 0.00040 -0.00020 -0.00810 -0.00836 2.03606 A35 2.03946 0.00024 -0.00011 -0.00310 -0.00328 2.03618 D1 -2.36712 0.00007 0.00108 0.05410 0.05513 -2.31199 D2 1.76634 0.00049 0.00119 0.05432 0.05549 1.82183 D3 -0.28993 0.00024 0.00132 0.06747 0.06878 -0.22115 D4 1.54844 -0.00063 0.00061 0.02804 0.02865 1.57709 D5 -0.60129 -0.00021 0.00073 0.02826 0.02901 -0.57227 D6 -2.65756 -0.00046 0.00085 0.04141 0.04230 -2.61526 D7 1.10598 0.00151 -0.00015 -0.00087 -0.00099 1.10498 D8 -1.03424 0.00059 -0.00021 -0.00167 -0.00187 -1.03611 D9 -3.10234 0.00106 -0.00024 -0.00350 -0.00373 -3.10607 D10 -2.78130 -0.00015 0.00036 0.02341 0.02377 -2.75753 D11 1.36167 -0.00107 0.00030 0.02262 0.02290 1.38456 D12 -0.70644 -0.00060 0.00027 0.02078 0.02104 -0.68540 D13 -2.62082 0.00008 -0.00053 -0.04383 -0.04417 -2.66499 D14 1.55031 0.00027 -0.00076 -0.06331 -0.06413 1.48618 D15 -0.54372 -0.00019 -0.00078 -0.07088 -0.07159 -0.61531 D16 1.27874 0.00006 -0.00099 -0.06285 -0.06378 1.21496 D17 -0.83331 0.00025 -0.00122 -0.08233 -0.08375 -0.91706 D18 -2.92734 -0.00021 -0.00124 -0.08991 -0.09121 -3.01855 D19 2.81036 0.00123 0.00155 0.12215 0.12370 2.93406 D20 -0.35078 0.00025 0.00141 0.11884 0.12027 -0.23051 D21 -1.25895 0.00017 0.00145 0.11860 0.12004 -1.13891 D22 1.86309 -0.00081 0.00131 0.11529 0.11661 1.97970 D23 0.68596 0.00075 0.00131 0.10813 0.10943 0.79538 D24 -2.47518 -0.00022 0.00117 0.10483 0.10599 -2.36919 D25 -3.08501 -0.00007 0.00022 0.00812 0.00834 -3.07666 D26 0.03742 -0.00105 0.00008 0.00475 0.00483 0.04225 D27 -2.59082 -0.00068 0.00006 0.00681 0.00688 -2.58394 D28 0.58261 -0.00079 -0.00000 -0.00349 -0.00349 0.57912 D29 -0.37738 -0.00010 0.00013 0.00220 0.00233 -0.37505 D30 2.79605 -0.00021 0.00006 -0.00810 -0.00804 2.78801 D31 1.59746 0.00027 0.00007 0.00355 0.00362 1.60108 D32 -1.51229 0.00016 -0.00000 -0.00675 -0.00675 -1.51905 D33 3.12446 -0.00025 0.00008 -0.00110 -0.00103 3.12343 D34 0.01432 -0.00037 0.00001 -0.01134 -0.01132 0.00300 D35 -2.07004 -0.00138 -0.00237 -0.32009 -0.32248 -2.39252 D36 1.07643 -0.00078 -0.00217 -0.30312 -0.30536 0.77107 D37 0.09581 -0.00057 -0.00208 -0.29091 -0.29305 -0.19724 D38 -3.04090 0.00003 -0.00187 -0.27394 -0.27593 2.96635 D39 2.13764 -0.00039 -0.00237 -0.30756 -0.30976 1.82788 D40 -0.99908 0.00021 -0.00217 -0.29058 -0.29264 -1.29172 D41 -2.85666 -0.00167 0.00046 0.00859 0.00899 -2.84767 D42 -0.32558 -0.00015 -0.00018 -0.00923 -0.00943 -0.33501 D43 0.28992 -0.00106 0.00067 0.02599 0.02668 0.31660 D44 2.82100 0.00046 0.00003 0.00817 0.00826 2.82925 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.799479 0.001800 NO RMS Displacement 0.187370 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.448394 0.000000 3 C 2.522527 1.524930 0.000000 4 O 3.644933 2.416317 1.207578 0.000000 5 O 2.715960 2.413176 1.362108 2.257132 0.000000 6 C 1.453459 2.445500 3.674763 4.666254 3.979861 7 C 2.497464 3.035695 3.916454 4.707568 4.277146 8 O 3.583912 3.941078 4.871025 5.497617 5.385919 9 O 2.733372 3.176254 3.520247 4.287126 3.598684 10 C 1.461301 2.482927 3.368347 4.514154 3.238585 11 C 2.492982 3.780178 4.420422 5.621766 3.870758 12 O 3.530704 4.831722 5.587726 6.779966 5.066698 13 N 2.814217 4.006263 4.257074 5.434062 3.399677 14 H 2.137938 1.104427 2.118566 2.743852 3.061745 15 H 2.099340 1.095286 2.099784 2.613612 3.179981 16 H 3.685386 3.232256 1.879981 2.284493 0.975612 17 H 2.151427 2.773066 4.212403 5.077583 4.758579 18 H 2.087233 3.374050 4.498647 5.576981 4.532530 19 H 3.677198 3.953065 4.166242 4.742629 4.302793 20 H 2.156049 3.007963 4.141772 5.197591 4.228609 21 H 2.080420 2.572183 3.058986 4.129453 2.814111 22 H 3.691361 4.938814 5.174550 6.331374 4.259646 23 H 2.371662 3.394130 3.483530 4.626660 2.635386 6 7 8 9 10 6 C 0.000000 7 C 1.524421 0.000000 8 O 2.423269 1.210370 0.000000 9 O 2.392631 1.351599 2.254214 0.000000 10 C 2.438900 3.775769 4.829071 4.019794 0.000000 11 C 3.061608 4.229577 5.308674 4.285423 1.544580 12 O 3.830376 5.075807 6.039893 5.289859 2.423564 13 N 3.427797 4.167455 5.316575 3.803602 2.436827 14 H 3.106103 3.934912 4.727275 4.247911 2.644473 15 H 2.473367 2.627711 3.274759 2.951792 3.360433 16 H 4.920434 5.082885 6.147880 4.267717 4.166008 17 H 1.103200 2.122295 2.553265 3.272374 2.913231 18 H 1.097017 2.114729 2.916784 2.838462 2.541827 19 H 3.218206 1.871500 2.282191 0.976246 4.992333 20 H 2.711031 4.207720 5.093710 4.741088 1.100440 21 H 3.359837 4.561623 5.653211 4.607284 1.095035 22 H 4.044741 4.630685 5.703255 4.216417 3.347157 23 H 3.069858 3.548990 4.736522 2.975347 2.518838 11 12 13 14 15 11 C 0.000000 12 O 1.220623 0.000000 13 N 1.369507 2.294734 0.000000 14 H 4.142459 5.055333 4.631348 0.000000 15 H 4.587963 5.599506 4.769392 1.742546 0.000000 16 H 4.724040 5.900193 4.131229 3.790995 3.898284 17 H 3.754787 4.331713 4.375547 3.117954 2.599961 18 H 2.605739 3.146762 3.027364 3.983327 3.549033 19 H 5.229413 6.204668 4.670304 5.018603 3.541871 20 H 2.147947 2.528963 3.335199 2.852973 3.743253 21 H 2.136395 3.002325 2.781133 2.531000 3.623205 22 H 2.032019 2.531962 1.012031 5.607845 5.621229 23 H 2.038461 3.148476 1.015689 4.185282 4.079245 16 17 18 19 20 16 H 0.000000 17 H 5.693518 0.000000 18 H 5.479292 1.761229 0.000000 19 H 4.841920 3.967951 3.642296 0.000000 20 H 5.146444 2.778336 2.754683 5.687799 0.000000 21 H 3.622634 3.818340 3.592729 5.563711 1.779696 22 H 4.912281 5.003900 3.438270 4.980114 4.132207 23 H 3.376567 4.108759 2.940162 3.829255 3.548129 21 22 23 21 H 0.000000 22 H 3.756132 0.000000 23 H 2.814288 1.725805 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.136509 -0.025420 -0.588606 2 6 0 -1.107544 -0.614927 -1.038782 3 6 0 -1.749133 -1.626739 -0.095378 4 8 0 -2.873729 -2.047826 -0.222709 5 8 0 -0.916045 -2.038024 0.900688 6 6 0 0.208554 1.420703 -0.715413 7 6 0 -0.811432 2.168796 0.135377 8 8 0 -1.316463 3.224397 -0.173890 9 8 0 -1.077210 1.534900 1.299147 10 6 0 1.372550 -0.707900 -0.965200 11 6 0 2.509206 -0.449424 0.048176 12 8 0 3.651341 -0.208253 -0.308595 13 7 0 2.105550 -0.547048 1.353198 14 1 0 -1.018445 -1.118207 -2.017828 15 1 0 -1.865839 0.160558 -1.191299 16 1 0 -1.408503 -2.718825 1.396483 17 1 0 0.085715 1.785306 -1.749350 18 1 0 1.197511 1.760300 -0.383622 19 1 0 -1.720521 2.098592 1.769740 20 1 0 1.749597 -0.429621 -1.960873 21 1 0 1.181160 -1.786060 -0.958739 22 1 0 2.720576 -0.138013 2.045035 23 1 0 1.107973 -0.471355 1.528510 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8150454 0.6490063 0.4431253 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 851.7135385359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.295556481 A.U. after 15 cycles Convg = 0.9132D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005549239 RMS 0.001220845 Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.20D-01 RLast= 8.20D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00133 0.00432 0.00726 0.00782 Eigenvalues --- 0.00930 0.01756 0.01891 0.02714 0.03414 Eigenvalues --- 0.03523 0.04000 0.04220 0.04560 0.05700 Eigenvalues --- 0.06020 0.06304 0.06397 0.06932 0.08271 Eigenvalues --- 0.09263 0.10066 0.10896 0.13320 0.14179 Eigenvalues --- 0.14331 0.15863 0.16149 0.16251 0.17078 Eigenvalues --- 0.20729 0.21874 0.23096 0.24109 0.24251 Eigenvalues --- 0.25005 0.25706 0.26938 0.27315 0.31401 Eigenvalues --- 0.32725 0.33635 0.34193 0.34488 0.34522 Eigenvalues --- 0.34709 0.35391 0.35712 0.36704 0.37791 Eigenvalues --- 0.38881 0.40545 0.59927 0.61584 0.64730 Eigenvalues --- 0.71991 0.76718 0.78601 0.86956 0.93599 Eigenvalues --- 0.94379 1.00093 1.249571000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.01833 -0.01833 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.09685675 RMS(Int)= 0.00516919 Iteration 2 RMS(Cart)= 0.00654929 RMS(Int)= 0.00039306 Iteration 3 RMS(Cart)= 0.00003824 RMS(Int)= 0.00039181 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039181 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.73707 0.00036 -0.00004 0.01291 0.01287 2.74994 R2 2.74664 -0.00035 0.00006 0.01860 0.01866 2.76530 R3 2.76146 -0.00245 -0.00005 0.00573 0.00568 2.76714 R4 2.88170 0.00022 0.00002 0.00185 0.00186 2.88356 R5 2.08706 -0.00049 -0.00002 -0.00177 -0.00179 2.08527 R6 2.06979 -0.00045 0.00006 0.00218 0.00223 2.07202 R7 2.28199 0.00170 -0.00001 0.00276 0.00275 2.28474 R8 2.57401 -0.00555 -0.00006 -0.01674 -0.01679 2.55722 R9 1.84364 0.00038 -0.00006 -0.00397 -0.00404 1.83960 R10 2.88074 -0.00006 0.00004 -0.00141 -0.00137 2.87936 R11 2.08475 -0.00034 0.00001 -0.00157 -0.00156 2.08319 R12 2.07306 0.00021 -0.00006 -0.00860 -0.00866 2.06440 R13 2.28727 -0.00188 -0.00003 -0.00374 -0.00377 2.28350 R14 2.55415 0.00276 -0.00005 -0.00248 -0.00253 2.55162 R15 1.84484 0.00034 -0.00005 -0.00288 -0.00293 1.84191 R16 2.91883 -0.00254 0.00012 -0.00810 -0.00798 2.91085 R17 2.07953 0.00012 -0.00000 -0.00090 -0.00091 2.07862 R18 2.06932 0.00050 0.00002 -0.00119 -0.00117 2.06815 R19 2.30664 0.00002 -0.00005 -0.00178 -0.00184 2.30481 R20 2.58799 -0.00095 0.00011 0.00675 0.00687 2.59486 R21 1.91246 -0.00014 -0.00002 -0.00202 -0.00205 1.91042 R22 1.91937 -0.00106 0.00005 0.00016 0.00021 1.91958 A1 2.00469 0.00142 -0.00006 -0.03017 -0.03032 1.97438 A2 2.04466 -0.00401 0.00017 -0.01678 -0.01677 2.02790 A3 1.98261 0.00213 0.00022 0.01692 0.01644 1.99904 A4 2.02544 -0.00271 0.00018 0.00703 0.00722 2.03266 A5 1.97328 0.00042 -0.00013 -0.01363 -0.01382 1.95946 A6 1.92811 0.00047 0.00009 -0.00391 -0.00383 1.92429 A7 1.85460 0.00073 -0.00003 0.01453 0.01453 1.86913 A8 1.83863 0.00138 0.00004 -0.00660 -0.00654 1.83209 A9 1.82870 0.00002 -0.00018 0.00302 0.00281 1.83151 A10 2.16272 -0.00194 -0.00006 -0.01964 -0.01970 2.14302 A11 1.97732 0.00062 -0.00008 0.00776 0.00768 1.98501 A12 2.14290 0.00132 0.00013 0.01185 0.01198 2.15489 A13 1.84793 -0.00068 0.00012 0.00350 0.00362 1.85155 A14 1.98931 0.00111 -0.00007 -0.00328 -0.00335 1.98596 A15 1.98786 0.00051 -0.00009 -0.01372 -0.01379 1.97407 A16 1.90318 -0.00145 0.00012 0.00513 0.00525 1.90844 A17 1.86124 -0.00045 0.00011 0.01427 0.01437 1.87561 A18 1.85717 -0.00012 -0.00007 -0.00408 -0.00414 1.85303 A19 1.85618 0.00033 0.00001 0.00253 0.00254 1.85872 A20 2.17070 -0.00100 0.00007 -0.00445 -0.00438 2.16632 A21 1.96272 0.00185 -0.00008 0.00213 0.00206 1.96478 A22 2.14955 -0.00086 0.00001 0.00228 0.00230 2.15185 A23 1.84817 -0.00002 0.00014 0.01127 0.01141 1.85958 A24 1.95544 -0.00107 0.00038 0.01172 0.01187 1.96730 A25 1.98765 0.00058 0.00028 0.02460 0.02471 2.01236 A26 1.88649 -0.00051 -0.00009 -0.01538 -0.01542 1.87108 A27 1.87461 0.00022 -0.00010 0.00024 -0.00028 1.87433 A28 1.86452 0.00121 -0.00055 -0.02545 -0.02603 1.83848 A29 1.89042 -0.00037 0.00002 0.00086 0.00090 1.89132 A30 2.12925 0.00053 -0.00007 -0.01643 -0.01685 2.11241 A31 1.97835 0.00005 -0.00007 0.01299 0.01256 1.99091 A32 2.17536 -0.00061 0.00013 0.00245 0.00220 2.17756 A33 2.03029 0.00049 0.00001 0.01170 0.00978 2.04007 A34 2.03606 0.00037 -0.00015 0.03108 0.02901 2.06507 A35 2.03618 0.00103 -0.00006 0.02279 0.02052 2.05670 D1 -2.31199 -0.00053 0.00101 -0.05457 -0.05327 -2.36526 D2 1.82183 0.00034 0.00102 -0.06881 -0.06743 1.75440 D3 -0.22115 -0.00027 0.00126 -0.06133 -0.05978 -0.28093 D4 1.57709 -0.00093 0.00053 -0.02426 -0.02407 1.55302 D5 -0.57227 -0.00006 0.00053 -0.03850 -0.03823 -0.61051 D6 -2.61526 -0.00066 0.00078 -0.03102 -0.03058 -2.64584 D7 1.10498 0.00186 -0.00002 0.06147 0.06154 1.16652 D8 -1.03611 0.00115 -0.00003 0.05583 0.05587 -0.98024 D9 -3.10607 0.00141 -0.00007 0.05779 0.05780 -3.04827 D10 -2.75753 -0.00039 0.00044 0.01868 0.01904 -2.73849 D11 1.38456 -0.00110 0.00042 0.01305 0.01337 1.39794 D12 -0.68540 -0.00083 0.00039 0.01500 0.01530 -0.67009 D13 -2.66499 0.00029 -0.00081 -0.04106 -0.04187 -2.70687 D14 1.48618 0.00038 -0.00118 -0.06909 -0.07060 1.41557 D15 -0.61531 0.00084 -0.00131 -0.07505 -0.07647 -0.69178 D16 1.21496 0.00015 -0.00117 0.00815 0.00727 1.22223 D17 -0.91706 0.00024 -0.00153 -0.01989 -0.02146 -0.93851 D18 -3.01855 0.00070 -0.00167 -0.02584 -0.02732 -3.04586 D19 2.93406 0.00047 0.00227 0.00726 0.00949 2.94355 D20 -0.23051 -0.00004 0.00220 0.00592 0.00809 -0.22242 D21 -1.13891 -0.00034 0.00220 0.00627 0.00851 -1.13040 D22 1.97970 -0.00085 0.00214 0.00492 0.00711 1.98681 D23 0.79538 0.00055 0.00201 0.01277 0.01477 0.81015 D24 -2.36919 0.00004 0.00194 0.01143 0.01337 -2.35582 D25 -3.07666 -0.00046 0.00015 -0.02607 -0.02590 -3.10257 D26 0.04225 -0.00102 0.00009 -0.02787 -0.02779 0.01446 D27 -2.58394 -0.00116 0.00013 -0.11875 -0.11861 -2.70255 D28 0.57912 -0.00052 -0.00006 -0.11732 -0.11737 0.46175 D29 -0.37505 -0.00006 0.00004 -0.12782 -0.12779 -0.50284 D30 2.78801 0.00058 -0.00015 -0.12639 -0.12655 2.66146 D31 1.60108 0.00006 0.00007 -0.12039 -0.12032 1.48076 D32 -1.51905 0.00070 -0.00012 -0.11896 -0.11908 -1.63813 D33 3.12343 -0.00050 -0.00002 -0.01931 -0.01933 3.10410 D34 0.00300 0.00013 -0.00021 -0.01780 -0.01801 -0.01501 D35 -2.39252 -0.00125 -0.00591 -0.16539 -0.17117 -2.56370 D36 0.77107 0.00020 -0.00560 -0.11777 -0.12349 0.64758 D37 -0.19724 -0.00107 -0.00537 -0.12593 -0.13121 -0.32845 D38 2.96635 0.00038 -0.00506 -0.07831 -0.08353 2.88282 D39 1.82788 -0.00078 -0.00568 -0.13746 -0.14298 1.68490 D40 -1.29172 0.00067 -0.00536 -0.08984 -0.09529 -1.38701 D41 -2.84767 -0.00302 0.00016 -0.11077 -0.11126 -2.95893 D42 -0.33501 0.00026 -0.00017 -0.00202 -0.00188 -0.33689 D43 0.31660 -0.00154 0.00049 -0.06141 -0.06125 0.25536 D44 2.82925 0.00174 0.00015 0.04733 0.04814 2.87739 Item Value Threshold Converged? Maximum Force 0.005549 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.353261 0.001800 NO RMS Displacement 0.096467 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455205 0.000000 3 C 2.534769 1.525916 0.000000 4 O 3.651088 2.405868 1.209034 0.000000 5 O 2.734338 2.412827 1.353221 2.257738 0.000000 6 C 1.463335 2.435468 3.693747 4.669628 4.026994 7 C 2.502323 3.047338 3.963400 4.750362 4.338358 8 O 3.607283 3.997713 4.959935 5.593486 5.468404 9 O 2.699415 3.126748 3.512068 4.278052 3.626256 10 C 1.464305 2.478450 3.356369 4.496628 3.235183 11 C 2.501809 3.793054 4.450451 5.650904 3.927503 12 O 3.572044 4.841253 5.581106 6.764806 5.071048 13 N 2.793241 4.041037 4.366349 5.555950 3.574121 14 H 2.133620 1.103480 2.129771 2.739774 3.072225 15 H 2.103465 1.096467 2.096448 2.596400 3.170481 16 H 3.700896 3.231390 1.873199 2.290875 0.973476 17 H 2.150041 2.719580 4.177708 5.014740 4.758064 18 H 2.096155 3.368165 4.536585 5.600491 4.615444 19 H 3.656303 3.936263 4.189090 4.775057 4.341312 20 H 2.175030 2.988573 4.099835 5.138775 4.196902 21 H 2.071227 2.569373 3.013783 4.089730 2.741966 22 H 3.726615 5.015352 5.319465 6.493275 4.458131 23 H 2.359776 3.475523 3.683937 4.838283 2.935888 6 7 8 9 10 6 C 0.000000 7 C 1.523694 0.000000 8 O 2.418148 1.208378 0.000000 9 O 2.392566 1.350261 2.252687 0.000000 10 C 2.462768 3.788099 4.848726 4.008994 0.000000 11 C 3.100171 4.254504 5.310975 4.329583 1.540355 12 O 3.967304 5.210364 6.161632 5.429207 2.407746 13 N 3.371602 4.081692 5.188564 3.772052 2.446134 14 H 3.057557 3.917718 4.755295 4.186946 2.630417 15 H 2.452454 2.625930 3.339694 2.868403 3.364240 16 H 4.962326 5.139318 6.228460 4.291402 4.164230 17 H 1.102376 2.131918 2.583781 3.258294 2.933950 18 H 1.092432 2.107650 2.862112 2.887270 2.570134 19 H 3.221183 1.876925 2.292423 0.974696 4.982896 20 H 2.767381 4.257471 5.158547 4.759329 1.099961 21 H 3.372697 4.554619 5.667361 4.550913 1.094417 22 H 4.078185 4.653431 5.668875 4.318578 3.365953 23 H 2.959159 3.385654 4.534764 2.862464 2.563280 11 12 13 14 15 11 C 0.000000 12 O 1.219652 0.000000 13 N 1.373140 2.298474 0.000000 14 H 4.136362 5.016795 4.673869 0.000000 15 H 4.600241 5.639952 4.765136 1.744614 0.000000 16 H 4.785392 5.898303 4.327115 3.808354 3.883227 17 H 3.793985 4.478224 4.325208 3.010140 2.543545 18 H 2.664766 3.337183 2.966680 3.930754 3.527822 19 H 5.255866 6.332842 4.605472 4.990707 3.500785 20 H 2.143703 2.521250 3.334517 2.792186 3.752907 21 H 2.112398 2.915812 2.813128 2.567770 3.627461 22 H 2.040369 2.539340 1.010949 5.668919 5.677298 23 H 2.059309 3.168317 1.015799 4.287693 4.089579 16 17 18 19 20 16 H 0.000000 17 H 5.684997 0.000000 18 H 5.561491 1.758573 0.000000 19 H 4.877830 3.968965 3.672829 0.000000 20 H 5.110971 2.840902 2.809790 5.712796 0.000000 21 H 3.557634 3.834281 3.612243 5.511167 1.779385 22 H 5.133125 5.034846 3.475151 5.042895 4.140684 23 H 3.693348 4.010498 2.805718 3.683327 3.572269 21 22 23 21 H 0.000000 22 H 3.762286 0.000000 23 H 2.911892 1.735804 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.131986 -0.032954 -0.549002 2 6 0 -1.108142 -0.645406 -1.001336 3 6 0 -1.742335 -1.669073 -0.064146 4 8 0 -2.861266 -2.098221 -0.224108 5 8 0 -0.925898 -2.069083 0.938165 6 6 0 0.168272 1.414670 -0.759758 7 6 0 -0.831985 2.185152 0.093171 8 8 0 -1.281595 3.267522 -0.200947 9 8 0 -1.145119 1.538245 1.236264 10 6 0 1.367163 -0.731275 -0.910768 11 6 0 2.528662 -0.423534 0.053030 12 8 0 3.681055 -0.381766 -0.344208 13 7 0 2.148058 -0.296547 1.366244 14 1 0 -0.999805 -1.130856 -1.986358 15 1 0 -1.878788 0.120819 -1.147088 16 1 0 -1.422845 -2.739329 1.439632 17 1 0 -0.001081 1.703298 -1.810113 18 1 0 1.155815 1.795166 -0.488851 19 1 0 -1.756853 2.118674 1.725055 20 1 0 1.729914 -0.546011 -1.932533 21 1 0 1.176743 -1.803454 -0.801582 22 1 0 2.839483 0.063592 2.009865 23 1 0 1.169881 -0.112180 1.568790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8037618 0.6449147 0.4356756 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 849.4184080386 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.295901925 A.U. after 13 cycles Convg = 0.8155D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006445447 RMS 0.001777710 Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.32D-01 RLast= 5.05D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00064 0.00207 0.00367 0.00744 0.00807 Eigenvalues --- 0.00990 0.01722 0.02110 0.02550 0.03375 Eigenvalues --- 0.03463 0.03897 0.04002 0.04323 0.05647 Eigenvalues --- 0.06008 0.06344 0.06391 0.06932 0.08261 Eigenvalues --- 0.09372 0.10413 0.10988 0.14024 0.14295 Eigenvalues --- 0.14351 0.15795 0.16226 0.16395 0.17429 Eigenvalues --- 0.20696 0.21044 0.23020 0.23696 0.24398 Eigenvalues --- 0.25088 0.25798 0.26758 0.27294 0.31380 Eigenvalues --- 0.32787 0.33899 0.34217 0.34488 0.34621 Eigenvalues --- 0.34804 0.35430 0.36107 0.36451 0.37786 Eigenvalues --- 0.39000 0.40583 0.59965 0.61576 0.64724 Eigenvalues --- 0.73849 0.76734 0.78346 0.87924 0.91431 Eigenvalues --- 0.94613 1.00049 1.227951000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.711 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.66658 0.33342 Cosine: 0.711 > 0.500 Length: 1.408 GDIIS step was calculated using 2 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.09731933 RMS(Int)= 0.00262347 Iteration 2 RMS(Cart)= 0.00388795 RMS(Int)= 0.00013747 Iteration 3 RMS(Cart)= 0.00000821 RMS(Int)= 0.00013739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013739 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74994 -0.00119 -0.00429 0.00991 0.00562 2.75556 R2 2.76530 -0.00463 -0.00622 0.00530 -0.00092 2.76438 R3 2.76714 -0.00510 -0.00189 0.00826 0.00637 2.77350 R4 2.88356 -0.00084 -0.00062 -0.00168 -0.00230 2.88126 R5 2.08527 -0.00002 0.00060 0.00162 0.00221 2.08749 R6 2.07202 -0.00159 -0.00074 -0.00224 -0.00298 2.06904 R7 2.28474 0.00093 -0.00092 0.00200 0.00108 2.28582 R8 2.55722 -0.00175 0.00560 -0.00878 -0.00318 2.55404 R9 1.83960 0.00256 0.00135 0.00041 0.00175 1.84136 R10 2.87936 0.00056 0.00046 -0.00456 -0.00410 2.87527 R11 2.08319 -0.00019 0.00052 -0.00253 -0.00201 2.08118 R12 2.06440 0.00302 0.00289 0.00310 0.00599 2.07039 R13 2.28350 0.00128 0.00126 -0.00006 0.00119 2.28470 R14 2.55162 0.00372 0.00084 0.00417 0.00501 2.55664 R15 1.84191 0.00158 0.00098 -0.00012 0.00086 1.84277 R16 2.91085 -0.00169 0.00266 -0.01073 -0.00807 2.90278 R17 2.07862 0.00033 0.00030 -0.00004 0.00026 2.07889 R18 2.06815 0.00113 0.00039 -0.00193 -0.00154 2.06661 R19 2.30481 0.00157 0.00061 0.00307 0.00369 2.30849 R20 2.59486 -0.00645 -0.00229 -0.00439 -0.00668 2.58818 R21 1.91042 0.00024 0.00068 -0.00044 0.00024 1.91065 R22 1.91958 -0.00230 -0.00007 -0.00330 -0.00337 1.91622 A1 1.97438 0.00458 0.01011 -0.01741 -0.00820 1.96618 A2 2.02790 -0.00318 0.00559 -0.02614 -0.02117 2.00672 A3 1.99904 -0.00189 -0.00548 -0.01368 -0.01962 1.97942 A4 2.03266 -0.00384 -0.00241 0.00037 -0.00206 2.03061 A5 1.95946 0.00228 0.00461 0.00422 0.00885 1.96831 A6 1.92429 0.00056 0.00128 -0.00494 -0.00369 1.92060 A7 1.86913 -0.00052 -0.00485 0.00232 -0.00253 1.86660 A8 1.83209 0.00197 0.00218 -0.00793 -0.00578 1.82631 A9 1.83151 -0.00017 -0.00094 0.00595 0.00502 1.83653 A10 2.14302 0.00111 0.00657 -0.01015 -0.00358 2.13944 A11 1.98501 -0.00025 -0.00256 0.01240 0.00984 1.99484 A12 2.15489 -0.00087 -0.00399 -0.00224 -0.00623 2.14865 A13 1.85155 -0.00052 -0.00121 -0.00236 -0.00356 1.84799 A14 1.98596 0.00298 0.00112 0.00265 0.00376 1.98972 A15 1.97407 0.00144 0.00460 0.00345 0.00804 1.98211 A16 1.90844 -0.00234 -0.00175 -0.01234 -0.01408 1.89436 A17 1.87561 -0.00239 -0.00479 0.00185 -0.00297 1.87264 A18 1.85303 -0.00023 0.00138 0.00289 0.00427 1.85730 A19 1.85872 0.00030 -0.00085 0.00158 0.00075 1.85947 A20 2.16632 -0.00120 0.00146 -0.00393 -0.00258 2.16374 A21 1.96478 0.00238 -0.00069 0.00500 0.00420 1.96897 A22 2.15185 -0.00121 -0.00077 -0.00167 -0.00255 2.14930 A23 1.85958 -0.00200 -0.00380 -0.00697 -0.01077 1.84881 A24 1.96730 -0.00136 -0.00396 -0.00630 -0.01030 1.95700 A25 2.01236 -0.00161 -0.00824 -0.01068 -0.01896 1.99340 A26 1.87108 0.00074 0.00514 0.00354 0.00871 1.87979 A27 1.87433 0.00140 0.00009 0.00171 0.00168 1.87602 A28 1.83848 0.00165 0.00868 0.01462 0.02329 1.86177 A29 1.89132 -0.00053 -0.00030 -0.00037 -0.00072 1.89060 A30 2.11241 0.00397 0.00562 -0.00403 0.00165 2.11405 A31 1.99091 -0.00230 -0.00419 0.01022 0.00609 1.99700 A32 2.17756 -0.00167 -0.00073 -0.00601 -0.00667 2.17088 A33 2.04007 0.00066 -0.00326 0.00815 0.00497 2.04505 A34 2.06507 -0.00111 -0.00967 0.01850 0.00892 2.07398 A35 2.05670 0.00150 -0.00684 0.02033 0.01359 2.07028 D1 -2.36526 -0.00183 0.01776 -0.12174 -0.10405 -2.46931 D2 1.75440 0.00007 0.02248 -0.12897 -0.10658 1.64782 D3 -0.28093 -0.00150 0.01993 -0.13581 -0.11594 -0.39687 D4 1.55302 -0.00054 0.00803 -0.05144 -0.04333 1.50968 D5 -0.61051 0.00136 0.01275 -0.05867 -0.04586 -0.65637 D6 -2.64584 -0.00020 0.01020 -0.06551 -0.05522 -2.70106 D7 1.16652 0.00154 -0.02052 0.01777 -0.00277 1.16375 D8 -0.98024 0.00124 -0.01863 0.01040 -0.00828 -0.98852 D9 -3.04827 0.00154 -0.01927 0.01458 -0.00472 -3.05299 D10 -2.73849 -0.00039 -0.00635 -0.05702 -0.06332 -2.80181 D11 1.39794 -0.00069 -0.00446 -0.06439 -0.06883 1.32910 D12 -0.67009 -0.00039 -0.00510 -0.06021 -0.06527 -0.73537 D13 -2.70687 0.00064 0.01396 -0.00746 0.00677 -2.70009 D14 1.41557 0.00119 0.02354 0.00428 0.02801 1.44358 D15 -0.69178 0.00236 0.02550 0.00901 0.03473 -0.65704 D16 1.22223 -0.00087 -0.00242 0.06557 0.06296 1.28519 D17 -0.93851 -0.00032 0.00715 0.07731 0.08419 -0.85432 D18 -3.04586 0.00085 0.00911 0.08204 0.09092 -2.95495 D19 2.94355 0.00007 -0.00316 -0.01303 -0.01617 2.92738 D20 -0.22242 -0.00018 -0.00270 -0.01246 -0.01514 -0.23756 D21 -1.13040 -0.00019 -0.00284 -0.00510 -0.00796 -1.13836 D22 1.98681 -0.00043 -0.00237 -0.00454 -0.00692 1.97989 D23 0.81015 0.00027 -0.00492 -0.00092 -0.00585 0.80431 D24 -2.35582 0.00002 -0.00446 -0.00035 -0.00481 -2.36063 D25 -3.10257 -0.00012 0.00864 -0.01930 -0.01067 -3.11324 D26 0.01446 -0.00033 0.00927 -0.01885 -0.00959 0.00487 D27 -2.70255 -0.00141 0.03955 0.02935 0.06889 -2.63365 D28 0.46175 -0.00053 0.03913 0.05782 0.09695 0.55870 D29 -0.50284 0.00074 0.04261 0.03715 0.07976 -0.42308 D30 2.66146 0.00162 0.04219 0.06562 0.10781 2.76927 D31 1.48076 -0.00011 0.04012 0.04115 0.08127 1.56203 D32 -1.63813 0.00077 0.03970 0.06962 0.10933 -1.52880 D33 3.10410 -0.00019 0.00644 -0.02843 -0.02198 3.08212 D34 -0.01501 0.00069 0.00600 -0.00020 0.00580 -0.00920 D35 -2.56370 0.00101 0.05707 0.01925 0.07630 -2.48740 D36 0.64758 0.00115 0.04117 0.01680 0.05799 0.70556 D37 -0.32845 -0.00100 0.04375 0.00208 0.04578 -0.28267 D38 2.88282 -0.00085 0.02785 -0.00037 0.02746 2.91029 D39 1.68490 -0.00018 0.04767 0.00939 0.05707 1.74197 D40 -1.38701 -0.00004 0.03177 0.00694 0.03876 -1.34825 D41 -2.95893 -0.00098 0.03710 -0.06252 -0.02538 -2.98430 D42 -0.33689 0.00155 0.00063 0.03597 0.03660 -0.30029 D43 0.25536 -0.00109 0.02042 -0.06520 -0.04478 0.21057 D44 2.87739 0.00144 -0.01605 0.03329 0.01720 2.89459 Item Value Threshold Converged? Maximum Force 0.006445 0.000450 NO RMS Force 0.001778 0.000300 NO Maximum Displacement 0.350660 0.001800 NO RMS Displacement 0.097515 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.458181 0.000000 3 C 2.534616 1.524697 0.000000 4 O 3.649598 2.402935 1.209606 0.000000 5 O 2.745440 2.418077 1.351537 2.252951 0.000000 6 C 1.462847 2.430920 3.722386 4.692330 4.086680 7 C 2.503143 3.041277 4.041491 4.812791 4.484442 8 O 3.595657 3.954349 5.008930 5.622592 5.599907 9 O 2.736870 3.208351 3.706623 4.460332 3.892476 10 C 1.467675 2.467329 3.316971 4.462569 3.186581 11 C 2.492398 3.776139 4.407641 5.610425 3.877348 12 O 3.549507 4.822404 5.547116 6.735315 5.033600 13 N 2.805720 4.036559 4.329665 5.516002 3.530132 14 H 2.143291 1.104651 2.127650 2.737344 3.072939 15 H 2.102232 1.094888 2.089810 2.584445 3.170346 16 H 3.710955 3.233520 1.869999 2.280186 0.974405 17 H 2.154308 2.722322 4.201765 5.040995 4.794557 18 H 2.087921 3.362266 4.551597 5.612793 4.656905 19 H 3.687774 4.006873 4.397601 4.979278 4.637787 20 H 2.165337 2.973453 4.061398 5.107324 4.148155 21 H 2.079955 2.547280 2.955893 4.035745 2.673881 22 H 3.738671 5.012717 5.283316 6.452223 4.414029 23 H 2.396893 3.477817 3.632940 4.780393 2.864761 6 7 8 9 10 6 C 0.000000 7 C 1.521526 0.000000 8 O 2.415082 1.209009 0.000000 9 O 2.396191 1.352914 2.254055 0.000000 10 C 2.449528 3.791822 4.836848 4.054731 0.000000 11 C 3.107160 4.290175 5.357989 4.361913 1.536086 12 O 3.919979 5.185796 6.143090 5.406786 2.406634 13 N 3.457752 4.222794 5.360642 3.884144 2.444361 14 H 3.011690 3.859392 4.635164 4.241445 2.634042 15 H 2.462519 2.588640 3.270418 2.885293 3.364739 16 H 5.023762 5.294624 6.373739 4.573833 4.119378 17 H 1.101312 2.127020 2.561544 3.276791 2.892066 18 H 1.095603 2.111295 2.893966 2.845883 2.559486 19 H 3.218411 1.872280 2.282821 0.975150 5.026753 20 H 2.700048 4.196885 5.069934 4.751839 1.100099 21 H 3.362651 4.574322 5.658496 4.647912 1.093600 22 H 4.175145 4.812899 5.881427 4.417930 3.366525 23 H 3.120295 3.615011 4.793937 3.057089 2.567068 11 12 13 14 15 11 C 0.000000 12 O 1.221603 0.000000 13 N 1.369604 2.292986 0.000000 14 H 4.135471 5.017358 4.680428 0.000000 15 H 4.588030 5.621915 4.761753 1.747652 0.000000 16 H 4.738321 5.867524 4.280089 3.807994 3.875338 17 H 3.773533 4.396666 4.385959 2.943413 2.608118 18 H 2.672602 3.276521 3.060176 3.898513 3.534967 19 H 5.299226 6.316383 4.744059 5.028117 3.500199 20 H 2.141351 2.515522 3.335026 2.787876 3.757605 21 H 2.125886 2.953167 2.813062 2.561654 3.610244 22 H 2.040308 2.531454 1.011075 5.676843 5.677098 23 H 2.059967 3.168108 1.014018 4.296416 4.099164 16 17 18 19 20 16 H 0.000000 17 H 5.723834 0.000000 18 H 5.606668 1.760747 0.000000 19 H 5.208616 3.975125 3.634177 0.000000 20 H 5.065246 2.733085 2.749172 5.695369 0.000000 21 H 3.495478 3.779560 3.609806 5.609428 1.778373 22 H 5.082877 5.112625 3.583757 5.178768 4.145214 23 H 3.610356 4.147865 2.976796 3.901589 3.586051 21 22 23 21 H 0.000000 22 H 3.763326 0.000000 23 H 2.887751 1.741447 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.109686 0.004605 -0.494547 2 6 0 -1.104863 -0.661550 -0.949958 3 6 0 -1.622201 -1.797779 -0.074718 4 8 0 -2.721243 -2.282133 -0.218438 5 8 0 -0.739151 -2.232631 0.851445 6 6 0 0.078846 1.449390 -0.721626 7 6 0 -0.960416 2.184809 0.111521 8 8 0 -1.504398 3.207178 -0.235679 9 8 0 -1.170299 1.607770 1.317072 10 6 0 1.362112 -0.627013 -0.926470 11 6 0 2.526611 -0.312934 0.024769 12 8 0 3.655692 -0.122054 -0.400736 13 7 0 2.193864 -0.333283 1.353182 14 1 0 -1.014557 -1.060878 -1.975939 15 1 0 -1.932284 0.054273 -0.991812 16 1 0 -1.180508 -2.966052 1.317023 17 1 0 -0.089755 1.726184 -1.774169 18 1 0 1.052240 1.866910 -0.441399 19 1 0 -1.804188 2.184061 1.782893 20 1 0 1.680723 -0.349139 -1.942093 21 1 0 1.215856 -1.710371 -0.896362 22 1 0 2.887220 0.002402 2.008044 23 1 0 1.215067 -0.281220 1.612948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7747155 0.6542671 0.4300122 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 846.7642464075 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.296609385 A.U. after 13 cycles Convg = 0.7980D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005350073 RMS 0.001399601 Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 3.92D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00203 0.00420 0.00740 0.00804 Eigenvalues --- 0.00961 0.01874 0.02082 0.02506 0.03270 Eigenvalues --- 0.03537 0.03755 0.04003 0.04329 0.05717 Eigenvalues --- 0.06065 0.06302 0.06411 0.06792 0.08349 Eigenvalues --- 0.09322 0.10437 0.10969 0.13939 0.14115 Eigenvalues --- 0.14503 0.15801 0.16239 0.16413 0.17283 Eigenvalues --- 0.20247 0.21990 0.23038 0.24308 0.24491 Eigenvalues --- 0.25168 0.25702 0.26524 0.28314 0.31596 Eigenvalues --- 0.32773 0.33806 0.34209 0.34496 0.34618 Eigenvalues --- 0.34885 0.35452 0.35849 0.36594 0.38080 Eigenvalues --- 0.39111 0.40651 0.59762 0.61462 0.64767 Eigenvalues --- 0.72506 0.76732 0.78160 0.87476 0.90032 Eigenvalues --- 0.94622 0.99203 1.188151000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.532 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.07235 -0.07235 Cosine: 0.997 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 35 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.14229493 RMS(Int)= 0.03113076 Iteration 2 RMS(Cart)= 0.05906640 RMS(Int)= 0.00231374 Iteration 3 RMS(Cart)= 0.00303375 RMS(Int)= 0.00090677 Iteration 4 RMS(Cart)= 0.00000527 RMS(Int)= 0.00090676 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75556 -0.00166 0.00039 0.01118 0.01157 2.76713 R2 2.76438 -0.00389 -0.00006 -0.00004 -0.00010 2.76428 R3 2.77350 -0.00406 0.00044 0.00490 0.00534 2.77885 R4 2.88126 -0.00087 -0.00016 -0.00398 -0.00414 2.87712 R5 2.08749 -0.00038 0.00015 0.00115 0.00130 2.08879 R6 2.06904 -0.00064 -0.00021 -0.00251 -0.00272 2.06632 R7 2.28582 0.00054 0.00008 0.00370 0.00377 2.28960 R8 2.55404 0.00016 -0.00022 -0.01493 -0.01515 2.53889 R9 1.84136 0.00183 0.00012 0.00209 0.00221 1.84357 R10 2.87527 0.00043 -0.00029 -0.00535 -0.00564 2.86963 R11 2.08118 0.00042 -0.00014 -0.00460 -0.00474 2.07643 R12 2.07039 0.00127 0.00042 0.00821 0.00862 2.07901 R13 2.28470 0.00068 0.00008 0.00037 0.00045 2.28514 R14 2.55664 0.00126 0.00035 0.00765 0.00800 2.56463 R15 1.84277 0.00124 0.00006 0.00121 0.00127 1.84404 R16 2.90278 -0.00032 -0.00056 -0.00934 -0.00990 2.89288 R17 2.07889 0.00017 0.00002 -0.00155 -0.00154 2.07735 R18 2.06661 0.00113 -0.00011 0.00059 0.00048 2.06709 R19 2.30849 0.00040 0.00026 0.00166 0.00191 2.31041 R20 2.58818 -0.00535 -0.00047 -0.01112 -0.01158 2.57659 R21 1.91065 -0.00035 0.00002 -0.00064 -0.00063 1.91003 R22 1.91622 -0.00132 -0.00023 -0.00461 -0.00484 1.91137 A1 1.96618 0.00375 -0.00057 -0.02501 -0.02800 1.93818 A2 2.00672 -0.00180 -0.00147 -0.02662 -0.03040 1.97632 A3 1.97942 -0.00201 -0.00137 -0.03021 -0.03379 1.94563 A4 2.03061 -0.00429 -0.00014 0.00372 0.00350 2.03411 A5 1.96831 0.00166 0.00062 0.01545 0.01606 1.98437 A6 1.92060 0.00086 -0.00026 -0.01298 -0.01325 1.90735 A7 1.86660 0.00032 -0.00018 -0.00394 -0.00420 1.86240 A8 1.82631 0.00213 -0.00040 -0.00957 -0.01003 1.81628 A9 1.83653 -0.00033 0.00035 0.00603 0.00641 1.84294 A10 2.13944 0.00172 -0.00025 -0.01686 -0.01719 2.12225 A11 1.99484 -0.00230 0.00068 0.01298 0.01359 2.00843 A12 2.14865 0.00057 -0.00043 0.00436 0.00385 2.15250 A13 1.84799 0.00001 -0.00025 -0.00314 -0.00338 1.84461 A14 1.98972 0.00120 0.00026 -0.00157 -0.00134 1.98837 A15 1.98211 0.00074 0.00056 0.01222 0.01279 1.99490 A16 1.89436 -0.00089 -0.00098 -0.01043 -0.01142 1.88294 A17 1.87264 -0.00092 -0.00021 -0.00084 -0.00108 1.87156 A18 1.85730 -0.00056 0.00030 -0.00209 -0.00184 1.85546 A19 1.85947 0.00031 0.00005 0.00217 0.00226 1.86173 A20 2.16374 -0.00008 -0.00018 -0.00195 -0.00242 2.16132 A21 1.96897 0.00064 0.00029 0.00189 0.00189 1.97087 A22 2.14930 -0.00053 -0.00018 -0.00185 -0.00232 2.14698 A23 1.84881 -0.00055 -0.00075 -0.01136 -0.01211 1.83669 A24 1.95700 -0.00051 -0.00072 0.01754 0.01674 1.97374 A25 1.99340 -0.00010 -0.00132 -0.01785 -0.01915 1.97425 A26 1.87979 -0.00024 0.00061 0.00694 0.00734 1.88713 A27 1.87602 0.00017 0.00012 -0.00227 -0.00209 1.87393 A28 1.86177 0.00101 0.00162 0.00548 0.00692 1.86869 A29 1.89060 -0.00025 -0.00005 -0.00921 -0.00927 1.88133 A30 2.11405 0.00422 0.00011 -0.00266 -0.00262 2.11144 A31 1.99700 -0.00412 0.00042 0.00386 0.00422 2.00122 A32 2.17088 -0.00011 -0.00046 -0.00226 -0.00279 2.16809 A33 2.04505 0.00083 0.00035 0.01679 0.01258 2.05763 A34 2.07398 -0.00142 0.00062 0.01373 0.00981 2.08379 A35 2.07028 0.00096 0.00095 0.03983 0.03603 2.10631 D1 -2.46931 -0.00163 -0.00725 -0.19258 -0.19961 -2.66892 D2 1.64782 0.00006 -0.00742 -0.20383 -0.21111 1.43671 D3 -0.39687 -0.00114 -0.00807 -0.21249 -0.22033 -0.61720 D4 1.50968 -0.00066 -0.00302 -0.09674 -0.09994 1.40975 D5 -0.65637 0.00104 -0.00319 -0.10800 -0.11144 -0.76781 D6 -2.70106 -0.00016 -0.00385 -0.11666 -0.12066 -2.82172 D7 1.16375 0.00115 -0.00019 0.04669 0.04622 1.20997 D8 -0.98852 0.00082 -0.00058 0.03910 0.03823 -0.95029 D9 -3.05299 0.00058 -0.00033 0.03591 0.03534 -3.01765 D10 -2.80181 0.00024 -0.00441 -0.04586 -0.05000 -2.85182 D11 1.32910 -0.00009 -0.00479 -0.05344 -0.05799 1.27111 D12 -0.73537 -0.00033 -0.00454 -0.05664 -0.06089 -0.79625 D13 -2.70009 0.00055 0.00047 -0.03025 -0.02953 -2.72962 D14 1.44358 0.00081 0.00195 -0.02738 -0.02507 1.41851 D15 -0.65704 0.00135 0.00242 -0.00933 -0.00654 -0.66358 D16 1.28519 -0.00120 0.00438 0.06383 0.06782 1.35300 D17 -0.85432 -0.00094 0.00586 0.06670 0.07227 -0.78205 D18 -2.95495 -0.00039 0.00633 0.08475 0.09080 -2.86414 D19 2.92738 0.00042 -0.00113 0.06874 0.06767 2.99505 D20 -0.23756 0.00031 -0.00105 0.09131 0.09023 -0.14733 D21 -1.13836 -0.00031 -0.00055 0.08902 0.08848 -1.04988 D22 1.97989 -0.00042 -0.00048 0.11158 0.11104 2.09093 D23 0.80431 0.00037 -0.00041 0.09009 0.08973 0.89403 D24 -2.36063 0.00026 -0.00034 0.11266 0.11229 -2.24835 D25 -3.11324 -0.00000 -0.00074 -0.02641 -0.02727 -3.14051 D26 0.00487 -0.00010 -0.00067 -0.00403 -0.00459 0.00028 D27 -2.63365 -0.00036 0.00480 0.07700 0.08181 -2.55185 D28 0.55870 -0.00090 0.00675 0.11821 0.12496 0.68366 D29 -0.42308 0.00075 0.00555 0.09121 0.09677 -0.32631 D30 2.76927 0.00021 0.00751 0.13243 0.13992 2.90920 D31 1.56203 0.00042 0.00566 0.09233 0.09799 1.66003 D32 -1.52880 -0.00012 0.00761 0.13354 0.14115 -1.38766 D33 3.08212 0.00069 -0.00153 -0.03311 -0.03464 3.04748 D34 -0.00920 0.00014 0.00040 0.00771 0.00811 -0.00109 D35 -2.48740 -0.00049 0.00531 -0.32428 -0.31891 -2.80631 D36 0.70556 -0.00027 0.00404 -0.30245 -0.29836 0.40720 D37 -0.28267 -0.00084 0.00319 -0.33671 -0.33351 -0.61619 D38 2.91029 -0.00063 0.00191 -0.31488 -0.31296 2.59732 D39 1.74197 -0.00054 0.00397 -0.34574 -0.34183 1.40015 D40 -1.34825 -0.00033 0.00270 -0.32392 -0.32128 -1.66953 D41 -2.98430 -0.00064 -0.00177 -0.09974 -0.10209 -3.08640 D42 -0.30029 0.00046 0.00255 0.07154 0.07468 -0.22561 D43 0.21057 -0.00056 -0.00312 -0.07709 -0.08080 0.12977 D44 2.89459 0.00054 0.00120 0.09419 0.09597 2.99056 Item Value Threshold Converged? Maximum Force 0.005350 0.000450 NO RMS Force 0.001400 0.000300 NO Maximum Displacement 0.669071 0.001800 NO RMS Displacement 0.180455 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.464302 0.000000 3 C 2.540653 1.522507 0.000000 4 O 3.655323 2.391432 1.211602 0.000000 5 O 2.754160 2.420094 1.343520 2.249851 0.000000 6 C 1.462793 2.413012 3.762892 4.733667 4.146539 7 C 2.499486 3.039522 4.179034 4.971212 4.645866 8 O 3.575727 3.895027 5.091594 5.720840 5.723418 9 O 2.780343 3.344967 4.046661 4.853002 4.236916 10 C 1.470502 2.450610 3.242753 4.377708 3.124329 11 C 2.504258 3.778965 4.380839 5.577270 3.864609 12 O 3.618905 4.825434 5.426084 6.591529 4.878180 13 N 2.729483 4.045960 4.461048 5.662581 3.762680 14 H 2.160300 1.105341 2.123067 2.687803 3.112664 15 H 2.096979 1.093451 2.079141 2.586516 3.127706 16 H 3.721468 3.232381 1.861618 2.274206 0.975574 17 H 2.161008 2.690152 4.194788 5.027180 4.801548 18 H 2.082924 3.349108 4.588915 5.653544 4.718385 19 H 3.723364 4.130527 4.759468 5.419561 5.011934 20 H 2.154081 2.927296 3.950469 4.971253 4.061789 21 H 2.087980 2.528240 2.839217 3.901816 2.568875 22 H 3.716664 5.049113 5.417971 6.607958 4.622297 23 H 2.277599 3.509613 3.904561 5.071840 3.312070 6 7 8 9 10 6 C 0.000000 7 C 1.518543 0.000000 8 O 2.411041 1.209246 0.000000 9 O 2.398578 1.357145 2.256627 0.000000 10 C 2.424297 3.780008 4.806826 4.090095 0.000000 11 C 3.130610 4.338858 5.416228 4.405105 1.530846 12 O 4.103235 5.393974 6.394444 5.553845 2.401018 13 N 3.291121 4.081369 5.223766 3.757974 2.438116 14 H 2.905629 3.748478 4.427406 4.307896 2.660023 15 H 2.481351 2.566576 3.208376 2.941896 3.365315 16 H 5.094316 5.488872 6.532136 4.975878 4.050302 17 H 1.098801 2.121783 2.539760 3.293388 2.843437 18 H 1.100166 2.110613 2.926928 2.783485 2.536880 19 H 3.213529 1.868173 2.273548 0.975822 5.058601 20 H 2.619994 4.120725 4.965498 4.728171 1.099286 21 H 3.340802 4.578871 5.627392 4.743686 1.093855 22 H 4.114025 4.789321 5.878311 4.374395 3.367690 23 H 2.830288 3.336677 4.514519 2.827709 2.562304 11 12 13 14 15 11 C 0.000000 12 O 1.222616 0.000000 13 N 1.363475 2.286683 0.000000 14 H 4.164801 5.030387 4.731671 0.000000 15 H 4.590984 5.683766 4.681552 1.751334 0.000000 16 H 4.723398 5.674568 4.559607 3.836992 3.830877 17 H 3.766477 4.558764 4.206815 2.777249 2.684618 18 H 2.697648 3.523447 2.822305 3.815998 3.548369 19 H 5.352007 6.482607 4.634683 5.070734 3.540574 20 H 2.134622 2.568259 3.279524 2.755836 3.762592 21 H 2.126729 2.824205 2.957134 2.624368 3.595376 22 H 2.042087 2.529679 1.010743 5.738227 5.644846 23 H 2.058104 3.170146 1.011455 4.362269 3.984479 16 17 18 19 20 16 H 0.000000 17 H 5.733465 0.000000 18 H 5.682041 1.763873 0.000000 19 H 5.664657 3.978259 3.575253 0.000000 20 H 4.964506 2.618265 2.678105 5.659816 0.000000 21 H 3.376277 3.715807 3.595956 5.704045 1.771950 22 H 5.340091 5.025281 3.469489 5.157245 4.106515 23 H 4.123225 3.867335 2.589149 3.699437 3.498419 21 22 23 21 H 0.000000 22 H 3.860464 0.000000 23 H 3.094281 1.757270 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.057239 -0.015145 -0.386759 2 6 0 1.050414 0.845864 -0.806223 3 6 0 1.271422 2.114470 0.006070 4 8 0 2.245868 2.814482 -0.162502 5 8 0 0.313217 2.387670 0.907320 6 6 0 0.191224 -1.408454 -0.756514 7 6 0 1.311567 -2.064294 0.031316 8 8 0 2.058907 -2.897180 -0.427009 9 8 0 1.317550 -1.705664 1.340205 10 6 0 -1.366373 0.445619 -0.872806 11 6 0 -2.534036 -0.055692 -0.019144 12 8 0 -3.675068 -0.067078 -0.458128 13 7 0 -2.201330 -0.389045 1.260406 14 1 0 0.997449 1.152797 -1.866772 15 1 0 1.991547 0.298391 -0.705338 16 1 0 0.588522 3.216518 1.342020 17 1 0 0.410087 -1.561268 -1.822399 18 1 0 -0.719872 -1.984231 -0.535721 19 1 0 2.014604 -2.250332 1.752130 20 1 0 -1.569203 0.150363 -1.912091 21 1 0 -1.381036 1.538410 -0.826861 22 1 0 -2.925232 -0.772131 1.852700 23 1 0 -1.225973 -0.482112 1.511519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7361379 0.6658260 0.4188116 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 843.9901285644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.296775884 A.U. after 16 cycles Convg = 0.6270D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004214657 RMS 0.001297511 Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D-01 RLast= 1.00D+00 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00136 0.00217 0.00458 0.00739 0.00792 Eigenvalues --- 0.00990 0.01889 0.02092 0.02490 0.03142 Eigenvalues --- 0.03678 0.03853 0.04004 0.04351 0.05773 Eigenvalues --- 0.06057 0.06235 0.06386 0.06676 0.08325 Eigenvalues --- 0.09453 0.10329 0.11068 0.13667 0.14316 Eigenvalues --- 0.14590 0.15853 0.16236 0.16474 0.17331 Eigenvalues --- 0.19806 0.21752 0.22667 0.24193 0.24681 Eigenvalues --- 0.25206 0.25670 0.26238 0.27959 0.31360 Eigenvalues --- 0.32731 0.33721 0.34202 0.34508 0.34707 Eigenvalues --- 0.34827 0.35509 0.36083 0.36671 0.37960 Eigenvalues --- 0.39020 0.40775 0.59448 0.61505 0.64682 Eigenvalues --- 0.68671 0.76729 0.78100 0.85686 0.90111 Eigenvalues --- 0.94581 0.98566 1.158811000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.312 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.08630012 RMS(Int)= 0.00225224 Iteration 2 RMS(Cart)= 0.00355179 RMS(Int)= 0.00020478 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00020468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020468 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.76713 -0.00306 0.00000 -0.00747 -0.00747 2.75966 R2 2.76428 -0.00007 0.00000 -0.00853 -0.00853 2.75575 R3 2.77885 -0.00144 0.00000 -0.00699 -0.00699 2.77185 R4 2.87712 0.00044 0.00000 0.00277 0.00277 2.87989 R5 2.08879 -0.00079 0.00000 -0.00307 -0.00307 2.08572 R6 2.06632 0.00087 0.00000 0.00139 0.00139 2.06772 R7 2.28960 -0.00080 0.00000 -0.00003 -0.00003 2.28956 R8 2.53889 0.00421 0.00000 0.00298 0.00298 2.54187 R9 1.84357 0.00107 0.00000 0.00499 0.00499 1.84856 R10 2.86963 0.00108 0.00000 0.00402 0.00402 2.87365 R11 2.07643 0.00179 0.00000 0.00236 0.00236 2.07880 R12 2.07901 -0.00166 0.00000 -0.00119 -0.00119 2.07783 R13 2.28514 0.00024 0.00000 0.00046 0.00046 2.28561 R14 2.56463 -0.00129 0.00000 -0.00085 -0.00085 2.56378 R15 1.84404 0.00084 0.00000 0.00432 0.00432 1.84836 R16 2.89288 0.00214 0.00000 0.00479 0.00479 2.89767 R17 2.07735 0.00120 0.00000 -0.00049 -0.00049 2.07686 R18 2.06709 -0.00002 0.00000 0.00265 0.00265 2.06973 R19 2.31041 -0.00036 0.00000 -0.00197 -0.00197 2.30844 R20 2.57659 -0.00148 0.00000 -0.00696 -0.00696 2.56964 R21 1.91003 -0.00077 0.00000 0.00064 0.00064 1.91067 R22 1.91137 0.00039 0.00000 -0.00007 -0.00007 1.91130 A1 1.93818 0.00165 0.00000 0.01816 0.01755 1.95572 A2 1.97632 -0.00020 0.00000 0.02618 0.02570 2.00202 A3 1.94563 -0.00071 0.00000 0.00734 0.00652 1.95216 A4 2.03411 -0.00333 0.00000 -0.00806 -0.00807 2.02604 A5 1.98437 -0.00027 0.00000 0.00051 0.00050 1.98487 A6 1.90735 0.00090 0.00000 -0.00581 -0.00579 1.90156 A7 1.86240 0.00135 0.00000 0.00060 0.00058 1.86297 A8 1.81628 0.00207 0.00000 0.00892 0.00890 1.82518 A9 1.84294 -0.00029 0.00000 0.00593 0.00591 1.84886 A10 2.12225 0.00327 0.00000 0.00670 0.00670 2.12895 A11 2.00843 -0.00345 0.00000 -0.00741 -0.00741 2.00102 A12 2.15250 0.00018 0.00000 0.00071 0.00071 2.15321 A13 1.84461 0.00101 0.00000 0.00084 0.00084 1.84545 A14 1.98837 0.00083 0.00000 -0.00003 -0.00003 1.98835 A15 1.99490 -0.00098 0.00000 0.00234 0.00232 1.99722 A16 1.88294 0.00054 0.00000 0.01448 0.01447 1.89741 A17 1.87156 0.00041 0.00000 -0.00607 -0.00608 1.86548 A18 1.85546 -0.00138 0.00000 -0.01006 -0.01008 1.84538 A19 1.86173 0.00051 0.00000 -0.00167 -0.00175 1.85998 A20 2.16132 0.00239 0.00000 0.00084 0.00060 2.16192 A21 1.97087 -0.00171 0.00000 -0.00115 -0.00139 1.96948 A22 2.14698 -0.00048 0.00000 0.00372 0.00348 2.15046 A23 1.83669 0.00188 0.00000 0.00349 0.00349 1.84019 A24 1.97374 0.00078 0.00000 0.00188 0.00187 1.97561 A25 1.97425 -0.00105 0.00000 0.00120 0.00118 1.97543 A26 1.88713 0.00139 0.00000 0.00330 0.00331 1.89044 A27 1.87393 0.00087 0.00000 0.00559 0.00558 1.87951 A28 1.86869 -0.00186 0.00000 -0.00635 -0.00635 1.86234 A29 1.88133 -0.00025 0.00000 -0.00659 -0.00658 1.87475 A30 2.11144 0.00053 0.00000 0.00426 0.00426 2.11570 A31 2.00122 -0.00102 0.00000 -0.00862 -0.00862 1.99260 A32 2.16809 0.00052 0.00000 0.00438 0.00438 2.17247 A33 2.05763 0.00044 0.00000 0.00443 0.00352 2.06115 A34 2.08379 0.00105 0.00000 0.00803 0.00712 2.09091 A35 2.10631 -0.00085 0.00000 0.00723 0.00630 2.11261 D1 -2.66892 -0.00109 0.00000 -0.00078 -0.00061 -2.66953 D2 1.43671 0.00016 0.00000 0.00500 0.00518 1.44189 D3 -0.61720 0.00008 0.00000 0.00117 0.00136 -0.61584 D4 1.40975 -0.00133 0.00000 -0.04624 -0.04643 1.36332 D5 -0.76781 -0.00008 0.00000 -0.04046 -0.04064 -0.80845 D6 -2.82172 -0.00015 0.00000 -0.04429 -0.04446 -2.86618 D7 1.20997 0.00077 0.00000 0.02642 0.02644 1.23642 D8 -0.95029 0.00032 0.00000 0.03287 0.03291 -0.91738 D9 -3.01765 -0.00009 0.00000 0.02357 0.02359 -2.99406 D10 -2.85182 0.00125 0.00000 0.08128 0.08125 -2.77056 D11 1.27111 0.00080 0.00000 0.08773 0.08772 1.35883 D12 -0.79625 0.00039 0.00000 0.07843 0.07839 -0.71786 D13 -2.72962 0.00192 0.00000 0.06705 0.06710 -2.66253 D14 1.41851 0.00098 0.00000 0.05720 0.05725 1.47576 D15 -0.66358 0.00100 0.00000 0.06247 0.06251 -0.60107 D16 1.35300 0.00043 0.00000 0.01558 0.01554 1.36854 D17 -0.78205 -0.00052 0.00000 0.00574 0.00569 -0.77636 D18 -2.86414 -0.00050 0.00000 0.01100 0.01096 -2.85319 D19 2.99505 0.00125 0.00000 -0.02056 -0.02057 2.97448 D20 -0.14733 0.00068 0.00000 -0.01963 -0.01964 -0.16697 D21 -1.04988 -0.00052 0.00000 -0.02559 -0.02560 -1.07548 D22 2.09093 -0.00109 0.00000 -0.02466 -0.02467 2.06626 D23 0.89403 0.00055 0.00000 -0.01501 -0.01499 0.87904 D24 -2.24835 -0.00001 0.00000 -0.01408 -0.01406 -2.26240 D25 -3.14051 0.00044 0.00000 0.00543 0.00543 -3.13508 D26 0.00028 -0.00013 0.00000 0.00638 0.00638 0.00666 D27 -2.55185 0.00131 0.00000 -0.04819 -0.04821 -2.60005 D28 0.68366 -0.00096 0.00000 -0.08812 -0.08813 0.59553 D29 -0.32631 0.00095 0.00000 -0.04998 -0.05001 -0.37631 D30 2.90920 -0.00132 0.00000 -0.08991 -0.08993 2.81927 D31 1.66003 0.00107 0.00000 -0.05937 -0.05935 1.60067 D32 -1.38766 -0.00120 0.00000 -0.09930 -0.09927 -1.48693 D33 3.04748 0.00179 0.00000 0.04949 0.04952 3.09700 D34 -0.00109 -0.00064 0.00000 0.01011 0.01008 0.00899 D35 -2.80631 0.00158 0.00000 0.08882 0.08881 -2.71750 D36 0.40720 0.00102 0.00000 0.08830 0.08829 0.49549 D37 -0.61619 0.00142 0.00000 0.09583 0.09583 -0.52035 D38 2.59732 0.00085 0.00000 0.09531 0.09532 2.69264 D39 1.40015 0.00064 0.00000 0.08781 0.08781 1.48795 D40 -1.66953 0.00007 0.00000 0.08729 0.08729 -1.58224 D41 -3.08640 0.00026 0.00000 -0.02918 -0.02926 -3.11566 D42 -0.22561 0.00261 0.00000 0.04808 0.04816 -0.17745 D43 0.12977 -0.00032 0.00000 -0.02968 -0.02977 0.10001 D44 2.99056 0.00202 0.00000 0.04757 0.04765 3.03822 Item Value Threshold Converged? Maximum Force 0.004215 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.336273 0.001800 NO RMS Displacement 0.085988 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.460348 0.000000 3 C 2.532222 1.523970 0.000000 4 O 3.649423 2.397131 1.211585 0.000000 5 O 2.736681 2.416960 1.345100 2.251677 0.000000 6 C 1.458280 2.420432 3.763924 4.741699 4.131303 7 C 2.497510 3.067718 4.199983 5.000194 4.648233 8 O 3.583556 3.951795 5.146190 5.794645 5.749743 9 O 2.746533 3.302454 3.985569 4.783340 4.178770 10 C 1.466800 2.464709 3.228705 4.377981 3.062540 11 C 2.504875 3.775403 4.325447 5.527970 3.749729 12 O 3.606580 4.834536 5.404034 6.583006 4.799317 13 N 2.744262 4.006096 4.326812 5.516473 3.561914 14 H 2.155879 1.103717 2.123594 2.703480 3.100682 15 H 2.089912 1.094188 2.087819 2.597626 3.136639 16 H 3.706921 3.233852 1.865453 2.277921 0.978216 17 H 2.159564 2.691932 4.195635 5.036746 4.789530 18 H 2.089127 3.357335 4.591511 5.661384 4.704450 19 H 3.693282 4.090197 4.695737 5.342211 4.952391 20 H 2.151429 2.970817 3.968756 5.016629 4.017838 21 H 2.088230 2.535510 2.823774 3.898420 2.509405 22 H 3.729846 5.006749 5.269695 6.439868 4.403592 23 H 2.310093 3.443065 3.702391 4.851841 3.032275 6 7 8 9 10 6 C 0.000000 7 C 1.520669 0.000000 8 O 2.413562 1.209491 0.000000 9 O 2.398927 1.356696 2.258558 0.000000 10 C 2.422866 3.765878 4.809617 4.035129 0.000000 11 C 3.143609 4.298893 5.384860 4.325418 1.533380 12 O 4.072279 5.310481 6.312371 5.444416 2.405269 13 N 3.367510 4.088312 5.236190 3.712082 2.430555 14 H 2.917000 3.785488 4.502035 4.273439 2.697177 15 H 2.489834 2.605931 3.282601 2.901567 3.376344 16 H 5.083271 5.496326 6.568010 4.915351 3.990924 17 H 1.100051 2.119961 2.543913 3.281744 2.886256 18 H 1.099539 2.104319 2.899383 2.821865 2.521408 19 H 3.219503 1.871808 2.280565 0.978109 5.008732 20 H 2.620276 4.123096 4.991264 4.692235 1.099029 21 H 3.339391 4.574565 5.642436 4.690772 1.095256 22 H 4.194542 4.789354 5.882127 4.320294 3.364144 23 H 2.982489 3.429489 4.613472 2.850029 2.551773 11 12 13 14 15 11 C 0.000000 12 O 1.221574 0.000000 13 N 1.359794 2.285108 0.000000 14 H 4.195297 5.081736 4.720337 0.000000 15 H 4.580680 5.677866 4.643274 1.754544 0.000000 16 H 4.596966 5.587381 4.328156 3.831586 3.846046 17 H 3.838105 4.597597 4.319441 2.790120 2.675763 18 H 2.721466 3.468817 2.975797 3.820528 3.559390 19 H 5.271147 6.369102 4.581137 5.040375 3.500710 20 H 2.140833 2.557726 3.294216 2.834535 3.809713 21 H 2.125157 2.857911 2.907393 2.643379 3.601375 22 H 2.041145 2.531782 1.011084 5.730094 5.601135 23 H 2.058886 3.172551 1.011418 4.321793 3.934692 16 17 18 19 20 16 H 0.000000 17 H 5.726723 0.000000 18 H 5.670452 1.763220 0.000000 19 H 5.599716 3.971946 3.617286 0.000000 20 H 4.925000 2.682398 2.629372 5.634186 0.000000 21 H 3.318141 3.743371 3.587197 5.653304 1.768610 22 H 5.074629 5.152867 3.634068 5.090580 4.128565 23 H 3.808212 4.027416 2.853284 3.709985 3.529664 21 22 23 21 H 0.000000 22 H 3.814174 0.000000 23 H 3.005781 1.760677 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.030631 -0.033921 -0.446672 2 6 0 1.008565 0.916545 -0.833071 3 6 0 1.081177 2.199650 -0.014014 4 8 0 2.000004 2.981389 -0.126175 5 8 0 0.051363 2.384652 0.831297 6 6 0 0.326996 -1.405531 -0.789259 7 6 0 1.442991 -1.983943 0.066562 8 8 0 2.238732 -2.804810 -0.328206 9 8 0 1.414093 -1.532070 1.345468 10 6 0 -1.379238 0.310451 -0.909456 11 6 0 -2.487560 -0.244436 -0.006694 12 8 0 -3.613972 -0.442545 -0.435872 13 7 0 -2.120827 -0.400175 1.293418 14 1 0 0.962010 1.218589 -1.893634 15 1 0 1.987641 0.447316 -0.697120 16 1 0 0.225322 3.236899 1.278867 17 1 0 0.621811 -1.550178 -1.839152 18 1 0 -0.546095 -2.051285 -0.616929 19 1 0 2.142165 -1.998366 1.802826 20 1 0 -1.583941 -0.026800 -1.935236 21 1 0 -1.479407 1.401044 -0.896816 22 1 0 -2.799652 -0.784090 1.936922 23 1 0 -1.149006 -0.303805 1.556558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7333806 0.6805971 0.4245467 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 846.2907492861 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.297660797 A.U. after 13 cycles Convg = 0.8356D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003935248 RMS 0.000922810 Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.74D-01 RLast= 3.71D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00160 0.00219 0.00485 0.00724 0.00821 Eigenvalues --- 0.01130 0.01841 0.01995 0.02268 0.03370 Eigenvalues --- 0.03551 0.03745 0.04000 0.04338 0.05682 Eigenvalues --- 0.06074 0.06289 0.06327 0.06651 0.08392 Eigenvalues --- 0.09422 0.10383 0.10931 0.13744 0.14183 Eigenvalues --- 0.14497 0.15599 0.16241 0.16538 0.17176 Eigenvalues --- 0.19914 0.21688 0.22954 0.23649 0.24310 Eigenvalues --- 0.25116 0.25649 0.26109 0.27996 0.31389 Eigenvalues --- 0.32834 0.33728 0.34210 0.34456 0.34566 Eigenvalues --- 0.34833 0.35401 0.35798 0.36640 0.37819 Eigenvalues --- 0.39308 0.40087 0.59451 0.61441 0.64691 Eigenvalues --- 0.68653 0.76729 0.78143 0.85610 0.88916 Eigenvalues --- 0.94738 0.98572 1.158111000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.232 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.00328 -0.00328 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.04154254 RMS(Int)= 0.00075721 Iteration 2 RMS(Cart)= 0.00110619 RMS(Int)= 0.00008592 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00008591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75966 -0.00202 -0.00002 -0.00856 -0.00859 2.75107 R2 2.75575 -0.00050 -0.00003 -0.00317 -0.00319 2.75255 R3 2.77185 -0.00038 -0.00002 -0.00101 -0.00104 2.77082 R4 2.87989 0.00021 0.00001 0.00347 0.00348 2.88336 R5 2.08572 0.00055 -0.00001 0.00040 0.00039 2.08612 R6 2.06772 0.00018 0.00000 0.00222 0.00222 2.06994 R7 2.28956 -0.00174 -0.00000 -0.00210 -0.00210 2.28746 R8 2.54187 0.00394 0.00001 0.00686 0.00687 2.54874 R9 1.84856 -0.00129 0.00002 -0.00025 -0.00023 1.84833 R10 2.87365 0.00152 0.00001 0.00482 0.00483 2.87848 R11 2.07880 0.00114 0.00001 0.00381 0.00382 2.08262 R12 2.07783 -0.00126 -0.00000 -0.00325 -0.00326 2.07457 R13 2.28561 -0.00038 0.00000 0.00040 0.00040 2.28601 R14 2.56378 -0.00117 -0.00000 -0.00107 -0.00107 2.56271 R15 1.84836 -0.00128 0.00001 -0.00018 -0.00016 1.84820 R16 2.89767 0.00110 0.00002 0.00764 0.00765 2.90532 R17 2.07686 0.00118 -0.00000 0.00380 0.00379 2.08066 R18 2.06973 -0.00080 0.00001 -0.00288 -0.00288 2.06686 R19 2.30844 0.00171 -0.00001 0.00158 0.00157 2.31001 R20 2.56964 0.00023 -0.00002 0.00078 0.00076 2.57040 R21 1.91067 -0.00128 0.00000 -0.00085 -0.00084 1.90983 R22 1.91130 0.00015 -0.00000 0.00163 0.00163 1.91293 A1 1.95572 0.00122 0.00006 0.01473 0.01441 1.97014 A2 2.00202 -0.00140 0.00008 0.01016 0.00982 2.01183 A3 1.95216 0.00035 0.00002 0.01330 0.01293 1.96509 A4 2.02604 -0.00097 -0.00003 0.00388 0.00380 2.02984 A5 1.98487 -0.00079 0.00000 -0.01066 -0.01065 1.97422 A6 1.90156 0.00103 -0.00002 0.00726 0.00717 1.90872 A7 1.86297 0.00082 0.00000 -0.00236 -0.00236 1.86061 A8 1.82518 0.00033 0.00003 0.00948 0.00943 1.83461 A9 1.84886 -0.00030 0.00002 -0.00702 -0.00698 1.84187 A10 2.12895 0.00230 0.00002 0.01062 0.01061 2.13956 A11 2.00102 -0.00135 -0.00002 -0.00618 -0.00623 1.99479 A12 2.15321 -0.00095 0.00000 -0.00444 -0.00446 2.14875 A13 1.84545 0.00086 0.00000 0.00393 0.00393 1.84938 A14 1.98835 0.00196 -0.00000 0.00499 0.00500 1.99335 A15 1.99722 -0.00103 0.00001 -0.00609 -0.00609 1.99113 A16 1.89741 -0.00145 0.00005 -0.00623 -0.00620 1.89121 A17 1.86548 -0.00013 -0.00002 -0.00012 -0.00013 1.86534 A18 1.84538 0.00004 -0.00003 0.00387 0.00384 1.84922 A19 1.85998 0.00063 -0.00001 0.00445 0.00442 1.86440 A20 2.16192 0.00147 0.00000 0.00902 0.00898 2.17090 A21 1.96948 0.00020 -0.00000 -0.00464 -0.00468 1.96479 A22 2.15046 -0.00165 0.00001 -0.00356 -0.00360 2.14686 A23 1.84019 0.00090 0.00001 0.00503 0.00504 1.84523 A24 1.97561 -0.00101 0.00001 -0.00372 -0.00371 1.97190 A25 1.97543 0.00073 0.00000 0.00303 0.00303 1.97846 A26 1.89044 0.00052 0.00001 0.00624 0.00623 1.89667 A27 1.87951 -0.00003 0.00002 0.00088 0.00090 1.88041 A28 1.86234 -0.00010 -0.00002 -0.00629 -0.00630 1.85604 A29 1.87475 -0.00012 -0.00002 -0.00061 -0.00065 1.87410 A30 2.11570 0.00053 0.00001 -0.00108 -0.00127 2.11443 A31 1.99260 -0.00070 -0.00003 0.00147 0.00124 1.99384 A32 2.17247 0.00024 0.00001 0.00202 0.00184 2.17431 A33 2.06115 0.00122 0.00001 0.01068 0.01054 2.07168 A34 2.09091 -0.00033 0.00002 0.00078 0.00065 2.09156 A35 2.11261 -0.00078 0.00002 -0.00594 -0.00607 2.10654 D1 -2.66953 -0.00007 -0.00000 0.05259 0.05260 -2.61692 D2 1.44189 0.00032 0.00002 0.06209 0.06213 1.50402 D3 -0.61584 0.00049 0.00000 0.07260 0.07266 -0.54318 D4 1.36332 -0.00044 -0.00015 0.01113 0.01093 1.37425 D5 -0.80845 -0.00005 -0.00013 0.02063 0.02046 -0.78799 D6 -2.86618 0.00012 -0.00015 0.03115 0.03099 -2.83519 D7 1.23642 0.00055 0.00009 -0.02972 -0.02969 1.20673 D8 -0.91738 -0.00007 0.00011 -0.02867 -0.02861 -0.94598 D9 -2.99406 0.00082 0.00008 -0.02602 -0.02602 -3.02008 D10 -2.77056 -0.00003 0.00027 0.00884 0.00917 -2.76139 D11 1.35883 -0.00064 0.00029 0.00989 0.01025 1.36908 D12 -0.71786 0.00024 0.00026 0.01253 0.01284 -0.70502 D13 -2.66253 0.00027 0.00022 0.01331 0.01356 -2.64897 D14 1.47576 0.00052 0.00019 0.01267 0.01289 1.48865 D15 -0.60107 -0.00012 0.00020 0.00737 0.00759 -0.59348 D16 1.36854 -0.00053 0.00005 -0.02877 -0.02873 1.33981 D17 -0.77636 -0.00028 0.00002 -0.02941 -0.02940 -0.80577 D18 -2.85319 -0.00092 0.00004 -0.03471 -0.03471 -2.88789 D19 2.97448 0.00130 -0.00007 0.07268 0.07265 3.04713 D20 -0.16697 0.00073 -0.00006 0.05912 0.05906 -0.10791 D21 -1.07548 0.00020 -0.00008 0.05924 0.05917 -1.01630 D22 2.06626 -0.00037 -0.00008 0.04568 0.04558 2.11184 D23 0.87904 0.00033 -0.00005 0.05450 0.05444 0.93348 D24 -2.26240 -0.00024 -0.00005 0.04094 0.04085 -2.22156 D25 -3.13508 0.00032 0.00002 0.01327 0.01323 -3.12184 D26 0.00666 -0.00027 0.00002 -0.00051 -0.00044 0.00622 D27 -2.60005 -0.00002 -0.00016 0.05395 0.05382 -2.54623 D28 0.59553 -0.00045 -0.00029 0.03747 0.03717 0.63270 D29 -0.37631 -0.00005 -0.00016 0.04948 0.04933 -0.32698 D30 2.81927 -0.00048 -0.00029 0.03299 0.03268 2.85195 D31 1.60067 0.00062 -0.00019 0.05621 0.05603 1.65671 D32 -1.48693 0.00020 -0.00033 0.03972 0.03938 -1.44755 D33 3.09700 0.00013 0.00016 0.01080 0.01091 3.10791 D34 0.00899 -0.00040 0.00003 -0.00601 -0.00593 0.00306 D35 -2.71750 0.00024 0.00029 0.01443 0.01471 -2.70279 D36 0.49549 -0.00078 0.00029 -0.02129 -0.02099 0.47451 D37 -0.52035 0.00046 0.00031 0.01641 0.01671 -0.50364 D38 2.69264 -0.00057 0.00031 -0.01932 -0.01899 2.67365 D39 1.48795 0.00025 0.00029 0.01303 0.01330 1.50125 D40 -1.58224 -0.00077 0.00029 -0.02269 -0.02240 -1.60464 D41 -3.11566 0.00046 -0.00010 0.01911 0.01902 -3.09663 D42 -0.17745 0.00102 0.00016 0.04834 0.04853 -0.12891 D43 0.10001 -0.00061 -0.00010 -0.01781 -0.01794 0.08207 D44 3.03822 -0.00006 0.00016 0.01143 0.01157 3.04979 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.194752 0.001800 NO RMS Displacement 0.041783 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.455805 0.000000 3 C 2.532969 1.525809 0.000000 4 O 3.655414 2.404757 1.210473 0.000000 5 O 2.730211 2.416698 1.348735 2.251257 0.000000 6 C 1.456589 2.426927 3.758956 4.755768 4.098389 7 C 2.502321 3.067586 4.171453 5.009161 4.567151 8 O 3.580291 3.932270 5.095029 5.777369 5.653870 9 O 2.761429 3.313612 3.959542 4.806213 4.072669 10 C 1.466252 2.468132 3.244413 4.376521 3.101320 11 C 2.504768 3.774299 4.330087 5.522331 3.762034 12 O 3.604596 4.837477 5.419272 6.582129 4.833989 13 N 2.738958 3.996027 4.321793 5.515043 3.543076 14 H 2.144718 1.103925 2.123544 2.690612 3.116318 15 H 2.092017 1.095364 2.097514 2.635006 3.131115 16 H 3.702718 3.236570 1.871172 2.280193 0.978092 17 H 2.155532 2.710164 4.210600 5.066499 4.788000 18 H 2.081859 3.356830 4.577501 5.663514 4.659800 19 H 3.703568 4.089979 4.649513 5.348509 4.821679 20 H 2.154594 2.984663 3.995795 5.022291 4.072318 21 H 2.091158 2.547195 2.855644 3.898238 2.589815 22 H 3.721974 4.993629 5.261408 6.436428 4.379405 23 H 2.306062 3.423419 3.675089 4.838197 2.967346 6 7 8 9 10 6 C 0.000000 7 C 1.523227 0.000000 8 O 2.421734 1.209703 0.000000 9 O 2.396928 1.356127 2.256042 0.000000 10 C 2.431551 3.774770 4.821559 4.038145 0.000000 11 C 3.136336 4.291591 5.390426 4.303046 1.537429 12 O 4.063666 5.301902 6.320960 5.418199 2.408768 13 N 3.327740 4.042811 5.200351 3.653722 2.435339 14 H 2.946090 3.813298 4.518382 4.300910 2.686206 15 H 2.486775 2.608472 3.247349 2.944155 3.378802 16 H 5.055275 5.423414 6.476332 4.819889 4.018266 17 H 1.102072 2.123550 2.548925 3.286156 2.897921 18 H 1.097814 2.108226 2.929552 2.803361 2.523082 19 H 3.221395 1.874693 2.281301 0.978023 5.011436 20 H 2.647727 4.151443 5.027178 4.710981 1.101037 21 H 3.350383 4.581984 5.649099 4.691744 1.093734 22 H 4.145298 4.727069 5.830937 4.239450 3.371669 23 H 2.948157 3.388350 4.578301 2.797841 2.553421 11 12 13 14 15 11 C 0.000000 12 O 1.222406 0.000000 13 N 1.360196 2.287294 0.000000 14 H 4.185404 5.076769 4.704044 0.000000 15 H 4.584004 5.679318 4.642521 1.751012 0.000000 16 H 4.600430 5.612449 4.309381 3.843028 3.852450 17 H 3.834466 4.591591 4.284988 2.841743 2.665715 18 H 2.702752 3.449215 2.915526 3.841307 3.554557 19 H 5.252382 6.347703 4.525374 5.061662 3.529827 20 H 2.146511 2.558994 3.297128 2.839449 3.812261 21 H 2.122799 2.860305 2.916379 2.631372 3.614553 22 H 2.047380 2.543285 1.010637 5.713540 5.594707 23 H 2.060334 3.175764 1.012279 4.297436 3.933005 16 17 18 19 20 16 H 0.000000 17 H 5.729320 0.000000 18 H 5.627432 1.766362 0.000000 19 H 5.474929 3.979406 3.611154 0.000000 20 H 4.968497 2.712386 2.655412 5.655604 0.000000 21 H 3.377077 3.765203 3.586313 5.650212 1.768584 22 H 5.050290 5.107982 3.563438 5.010319 4.134479 23 H 3.749467 3.998467 2.806887 3.660123 3.533864 21 22 23 21 H 0.000000 22 H 3.827718 0.000000 23 H 3.004613 1.758008 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044603 -0.021780 -0.482095 2 6 0 1.073704 0.832120 -0.855739 3 6 0 1.283728 2.081666 -0.005670 4 8 0 2.232048 2.819205 -0.153894 5 8 0 0.316706 2.299551 0.908923 6 6 0 0.185655 -1.425671 -0.794703 7 6 0 1.255801 -2.089135 0.062516 8 8 0 2.008257 -2.951139 -0.330092 9 8 0 1.249255 -1.641135 1.342491 10 6 0 -1.362886 0.444615 -0.923117 11 6 0 -2.502812 -0.018750 -0.001406 12 8 0 -3.647022 -0.128949 -0.417240 13 7 0 -2.124747 -0.240192 1.286291 14 1 0 1.029779 1.168868 -1.906130 15 1 0 2.007647 0.266568 -0.767854 16 1 0 0.560638 3.129252 1.365822 17 1 0 0.456106 -1.613726 -1.846394 18 1 0 -0.742187 -1.979662 -0.601317 19 1 0 1.945239 -2.149482 1.804787 20 1 0 -1.614510 0.135266 -1.949407 21 1 0 -1.373322 1.538049 -0.899684 22 1 0 -2.812580 -0.584954 1.941587 23 1 0 -1.144463 -0.205718 1.536419 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7388728 0.6783286 0.4279385 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 846.8801736306 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.297913201 A.U. after 13 cycles Convg = 0.4490D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002397345 RMS 0.000675406 Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.54D-01 RLast= 2.41D-01 DXMaxT set to 7.24D-01 Eigenvalues --- 0.00169 0.00236 0.00406 0.00646 0.00826 Eigenvalues --- 0.01159 0.01862 0.01944 0.02126 0.03453 Eigenvalues --- 0.03718 0.03943 0.04129 0.04396 0.05768 Eigenvalues --- 0.06093 0.06292 0.06301 0.06637 0.08379 Eigenvalues --- 0.09327 0.10267 0.11130 0.13757 0.14376 Eigenvalues --- 0.14983 0.15364 0.16266 0.16556 0.17442 Eigenvalues --- 0.20626 0.21621 0.22730 0.23590 0.24771 Eigenvalues --- 0.25123 0.25669 0.26395 0.28008 0.31444 Eigenvalues --- 0.32860 0.33735 0.34235 0.34405 0.34569 Eigenvalues --- 0.34849 0.35163 0.35883 0.36664 0.37750 Eigenvalues --- 0.39553 0.41114 0.59458 0.61424 0.64758 Eigenvalues --- 0.68603 0.76730 0.78120 0.84742 0.87737 Eigenvalues --- 0.94718 0.98297 1.143691000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.726 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.89985 0.10015 Cosine: 0.994 > 0.970 Length: 1.006 GDIIS step was calculated using 2 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.04530441 RMS(Int)= 0.00114522 Iteration 2 RMS(Cart)= 0.00126536 RMS(Int)= 0.00060728 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00060728 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.75107 -0.00079 0.00086 -0.00443 -0.00357 2.74750 R2 2.75255 -0.00053 0.00032 -0.00333 -0.00301 2.74954 R3 2.77082 -0.00225 0.00010 -0.00613 -0.00602 2.76479 R4 2.88336 -0.00110 -0.00035 0.00048 0.00013 2.88349 R5 2.08612 0.00039 -0.00004 0.00026 0.00022 2.08633 R6 2.06994 -0.00037 -0.00022 0.00086 0.00064 2.07058 R7 2.28746 -0.00070 0.00021 -0.00065 -0.00044 2.28702 R8 2.54874 0.00171 -0.00069 0.00072 0.00003 2.54877 R9 1.84833 -0.00147 0.00002 0.00052 0.00054 1.84887 R10 2.87848 -0.00018 -0.00048 0.00252 0.00203 2.88052 R11 2.08262 -0.00001 -0.00038 0.00127 0.00088 2.08350 R12 2.07457 -0.00032 0.00033 -0.00185 -0.00152 2.07305 R13 2.28601 -0.00111 -0.00004 -0.00055 -0.00059 2.28542 R14 2.56271 -0.00044 0.00011 0.00079 0.00090 2.56361 R15 1.84820 -0.00139 0.00002 0.00021 0.00023 1.84842 R16 2.90532 -0.00021 -0.00077 0.00376 0.00299 2.90831 R17 2.08066 -0.00013 -0.00038 0.00105 0.00067 2.08132 R18 2.06686 0.00053 0.00029 0.00043 0.00072 2.06758 R19 2.31001 0.00011 -0.00016 0.00012 -0.00004 2.30998 R20 2.57040 -0.00096 -0.00008 -0.00627 -0.00635 2.56405 R21 1.90983 -0.00101 0.00008 -0.00185 -0.00177 1.90806 R22 1.91293 -0.00054 -0.00016 -0.00109 -0.00125 1.91168 A1 1.97014 0.00128 -0.00144 0.00448 0.00305 1.97319 A2 2.01183 -0.00186 -0.00098 0.00376 0.00280 2.01463 A3 1.96509 0.00037 -0.00130 0.00461 0.00333 1.96842 A4 2.02984 -0.00240 -0.00038 -0.00363 -0.00400 2.02584 A5 1.97422 0.00102 0.00107 0.00279 0.00386 1.97808 A6 1.90872 0.00085 -0.00072 -0.00302 -0.00373 1.90499 A7 1.86061 0.00031 0.00024 -0.00024 -0.00000 1.86060 A8 1.83461 0.00067 -0.00094 0.00386 0.00291 1.83752 A9 1.84187 -0.00032 0.00070 0.00075 0.00145 1.84332 A10 2.13956 0.00043 -0.00106 0.00284 0.00176 2.14133 A11 1.99479 -0.00122 0.00062 -0.00430 -0.00369 1.99110 A12 2.14875 0.00080 0.00045 0.00157 0.00200 2.15075 A13 1.84938 -0.00033 -0.00039 0.00108 0.00069 1.85007 A14 1.99335 -0.00054 -0.00050 -0.00181 -0.00232 1.99103 A15 1.99113 0.00031 0.00061 -0.00136 -0.00075 1.99037 A16 1.89121 -0.00041 0.00062 0.00055 0.00117 1.89239 A17 1.86534 0.00028 0.00001 0.00035 0.00036 1.86571 A18 1.84922 0.00036 -0.00038 0.00011 -0.00027 1.84895 A19 1.86440 0.00005 -0.00044 0.00255 0.00211 1.86651 A20 2.17090 -0.00010 -0.00090 0.00384 0.00295 2.17385 A21 1.96479 0.00036 0.00047 -0.00302 -0.00254 1.96225 A22 2.14686 -0.00027 0.00036 -0.00067 -0.00030 2.14656 A23 1.84523 0.00022 -0.00050 0.00228 0.00178 1.84701 A24 1.97190 0.00060 0.00037 0.01063 0.01097 1.98287 A25 1.97846 0.00049 -0.00030 0.00369 0.00334 1.98180 A26 1.89667 -0.00099 -0.00062 -0.00047 -0.00106 1.89560 A27 1.88041 -0.00085 -0.00009 0.00037 0.00022 1.88063 A28 1.85604 0.00059 0.00063 -0.00900 -0.00836 1.84767 A29 1.87410 0.00016 0.00007 -0.00693 -0.00688 1.86722 A30 2.11443 0.00080 0.00013 -0.00143 -0.00128 2.11315 A31 1.99384 -0.00087 -0.00012 -0.00116 -0.00127 1.99258 A32 2.17431 0.00006 -0.00018 0.00278 0.00261 2.17692 A33 2.07168 0.00015 -0.00106 0.00878 0.00420 2.07588 A34 2.09156 -0.00012 -0.00007 0.00789 0.00430 2.09586 A35 2.10654 0.00009 0.00061 0.00765 0.00473 2.11127 D1 -2.61692 -0.00034 -0.00527 -0.03464 -0.03991 -2.65684 D2 1.50402 0.00036 -0.00622 -0.03369 -0.03992 1.46410 D3 -0.54318 -0.00044 -0.00728 -0.03435 -0.04162 -0.58480 D4 1.37425 -0.00035 -0.00109 -0.04961 -0.05070 1.32355 D5 -0.78799 0.00035 -0.00205 -0.04866 -0.05071 -0.83870 D6 -2.83519 -0.00044 -0.00310 -0.04931 -0.05241 -2.88760 D7 1.20673 0.00092 0.00297 0.03694 0.03991 1.24664 D8 -0.94598 0.00072 0.00287 0.03909 0.04196 -0.90402 D9 -3.02008 0.00076 0.00261 0.03635 0.03896 -2.98113 D10 -2.76139 -0.00020 -0.00092 0.05107 0.05015 -2.71124 D11 1.36908 -0.00039 -0.00103 0.05323 0.05220 1.42128 D12 -0.70502 -0.00036 -0.00129 0.05048 0.04919 -0.65583 D13 -2.64897 -0.00002 -0.00136 0.01958 0.01823 -2.63073 D14 1.48865 0.00026 -0.00129 0.00779 0.00648 1.49512 D15 -0.59348 0.00042 -0.00076 0.01451 0.01376 -0.57973 D16 1.33981 -0.00046 0.00288 0.00471 0.00761 1.34741 D17 -0.80577 -0.00018 0.00294 -0.00707 -0.00415 -0.80991 D18 -2.88789 -0.00002 0.00348 -0.00035 0.00313 -2.88476 D19 3.04713 0.00020 -0.00728 0.05588 0.04860 3.09573 D20 -0.10791 0.00034 -0.00591 0.06382 0.05790 -0.05001 D21 -1.01630 0.00003 -0.00593 0.05671 0.05078 -0.96552 D22 2.11184 0.00017 -0.00456 0.06465 0.06008 2.17192 D23 0.93348 0.00009 -0.00545 0.05910 0.05365 0.98714 D24 -2.22156 0.00023 -0.00409 0.06704 0.06295 -2.15860 D25 -3.12184 -0.00013 -0.00133 -0.00572 -0.00704 -3.12889 D26 0.00622 0.00001 0.00004 0.00227 0.00231 0.00853 D27 -2.54623 -0.00046 -0.00539 -0.01484 -0.02023 -2.56646 D28 0.63270 -0.00022 -0.00372 -0.01953 -0.02325 0.60944 D29 -0.32698 -0.00022 -0.00494 -0.01766 -0.02260 -0.34958 D30 2.85195 0.00002 -0.00327 -0.02235 -0.02562 2.82633 D31 1.65671 0.00012 -0.00561 -0.01455 -0.02016 1.63654 D32 -1.44755 0.00036 -0.00394 -0.01924 -0.02319 -1.47074 D33 3.10791 -0.00032 -0.00109 0.00640 0.00531 3.11323 D34 0.00306 -0.00008 0.00059 0.00167 0.00227 0.00533 D35 -2.70279 -0.00065 -0.00147 -0.05820 -0.05969 -2.76248 D36 0.47451 -0.00021 0.00210 -0.06385 -0.06176 0.41274 D37 -0.50364 -0.00023 -0.00167 -0.04566 -0.04734 -0.55098 D38 2.67365 0.00021 0.00190 -0.05131 -0.04941 2.62424 D39 1.50125 -0.00015 -0.00133 -0.05786 -0.05917 1.44208 D40 -1.60464 0.00028 0.00224 -0.06351 -0.06125 -1.66588 D41 -3.09663 -0.00063 -0.00191 -0.06073 -0.06266 3.12389 D42 -0.12891 0.00017 -0.00486 0.09637 0.09154 -0.03738 D43 0.08207 -0.00019 0.00180 -0.06649 -0.06473 0.01734 D44 3.04979 0.00061 -0.00116 0.09060 0.08947 3.13926 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.188523 0.001800 NO RMS Displacement 0.045122 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453914 0.000000 3 C 2.528285 1.525877 0.000000 4 O 3.653016 2.405759 1.210238 0.000000 5 O 2.716974 2.413902 1.348753 2.252285 0.000000 6 C 1.454995 2.426473 3.765295 4.771991 4.088072 7 C 2.500033 3.089193 4.211427 5.080055 4.564476 8 O 3.583128 3.962600 5.145261 5.866258 5.657092 9 O 2.747935 3.328037 4.000421 4.885540 4.060498 10 C 1.463064 2.466022 3.211827 4.336660 3.065036 11 C 2.512517 3.775389 4.299022 5.484070 3.715609 12 O 3.618871 4.836826 5.364021 6.511985 4.757315 13 N 2.733877 3.995508 4.325435 5.519840 3.541577 14 H 2.145798 1.104039 2.123683 2.674983 3.135212 15 H 2.087942 1.095703 2.100049 2.657171 3.109688 16 H 3.690621 3.235362 1.871860 2.282791 0.978379 17 H 2.153977 2.693642 4.197303 5.055741 4.770272 18 H 2.080732 3.353198 4.581926 5.674879 4.652768 19 H 3.692050 4.110093 4.700206 5.448841 4.811190 20 H 2.154349 2.988464 3.964056 4.979815 4.038071 21 H 2.087903 2.541243 2.805647 3.832565 2.547588 22 H 3.729013 4.993269 5.246839 6.421439 4.345252 23 H 2.305003 3.422090 3.683594 4.851910 2.964834 6 7 8 9 10 6 C 0.000000 7 C 1.524303 0.000000 8 O 2.424297 1.209392 0.000000 9 O 2.396204 1.356604 2.256015 0.000000 10 C 2.430266 3.762470 4.820345 4.001501 0.000000 11 C 3.151950 4.274361 5.379843 4.252635 1.539013 12 O 4.108700 5.315218 6.347878 5.387796 2.409321 13 N 3.301921 3.970806 5.123697 3.556950 2.432964 14 H 2.930475 3.820692 4.535025 4.306239 2.707525 15 H 2.496409 2.640899 3.293994 2.959772 3.380246 16 H 5.049877 5.434257 6.494868 4.825569 3.973321 17 H 1.102541 2.125098 2.556343 3.283509 2.921141 18 H 1.097009 2.108371 2.924077 2.812662 2.507226 19 H 3.222335 1.876404 2.283020 0.978144 4.976625 20 H 2.652311 4.153988 5.045886 4.688963 1.101390 21 H 3.348008 4.573309 5.651926 4.658373 1.094116 22 H 4.156454 4.687909 5.786523 4.165728 3.370664 23 H 2.933901 3.328800 4.514477 2.710290 2.549755 11 12 13 14 15 11 C 0.000000 12 O 1.222386 0.000000 13 N 1.356836 2.285821 0.000000 14 H 4.208014 5.098353 4.721595 0.000000 15 H 4.582879 5.688987 4.618184 1.752334 0.000000 16 H 4.540769 5.510322 4.306966 3.859532 3.837982 17 H 3.879299 4.677187 4.278294 2.805586 2.661669 18 H 2.719911 3.500142 2.898783 3.817359 3.563590 19 H 5.197135 6.313139 4.416984 5.073555 3.552565 20 H 2.148313 2.569802 3.285762 2.860796 3.834093 21 H 2.118070 2.831433 2.935409 2.660379 3.608471 22 H 2.046056 2.544724 1.009702 5.730961 5.577259 23 H 2.059235 3.176393 1.011618 4.309798 3.903694 16 17 18 19 20 16 H 0.000000 17 H 5.713327 0.000000 18 H 5.624034 1.767475 0.000000 19 H 5.485284 3.979666 3.620153 0.000000 20 H 4.922791 2.753063 2.627144 5.638404 0.000000 21 H 3.319232 3.779355 3.573242 5.618171 1.764695 22 H 5.007012 5.139370 3.599172 4.918587 4.133221 23 H 3.749634 3.992877 2.815656 3.563183 3.527630 21 22 23 21 H 0.000000 22 H 3.826815 0.000000 23 H 3.012961 1.758981 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.013590 -0.020698 -0.493981 2 6 0 1.012893 0.950596 -0.835720 3 6 0 1.049309 2.215795 0.016482 4 8 0 1.882293 3.080909 -0.133158 5 8 0 0.071241 2.283792 0.942708 6 6 0 0.356339 -1.385363 -0.837279 7 6 0 1.444588 -1.976897 0.051148 8 8 0 2.279138 -2.768877 -0.321578 9 8 0 1.354032 -1.548705 1.335214 10 6 0 -1.370375 0.322784 -0.920256 11 6 0 -2.467717 -0.256338 -0.009751 12 8 0 -3.611205 -0.404438 -0.415619 13 7 0 -2.053666 -0.532510 1.252507 14 1 0 0.969754 1.280427 -1.888456 15 1 0 1.999250 0.490002 -0.711154 16 1 0 0.197949 3.135789 1.406683 17 1 0 0.690613 -1.511226 -1.880358 18 1 0 -0.523332 -2.027080 -0.703837 19 1 0 2.072773 -2.002625 1.819088 20 1 0 -1.596962 0.018768 -1.954321 21 1 0 -1.486229 1.409767 -0.874040 22 1 0 -2.719932 -0.901186 1.915581 23 1 0 -1.087304 -0.385093 1.512856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7285095 0.6904398 0.4290576 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.8093495470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298152399 A.U. after 13 cycles Convg = 0.7226D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001926269 RMS 0.000525562 Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.26D+00 RLast= 3.04D-01 DXMaxT set to 9.11D-01 Eigenvalues --- 0.00122 0.00199 0.00381 0.00628 0.00878 Eigenvalues --- 0.01125 0.01783 0.02063 0.02227 0.03567 Eigenvalues --- 0.03731 0.03943 0.04092 0.04387 0.05937 Eigenvalues --- 0.06102 0.06302 0.06391 0.06673 0.08370 Eigenvalues --- 0.09384 0.10230 0.11187 0.13790 0.14472 Eigenvalues --- 0.14881 0.15553 0.16250 0.16534 0.17578 Eigenvalues --- 0.20617 0.22404 0.23541 0.24396 0.24786 Eigenvalues --- 0.25130 0.25888 0.26311 0.28154 0.32008 Eigenvalues --- 0.32970 0.33736 0.34246 0.34482 0.34613 Eigenvalues --- 0.34861 0.35153 0.36141 0.36713 0.37877 Eigenvalues --- 0.39222 0.40910 0.59511 0.61422 0.64961 Eigenvalues --- 0.72022 0.76730 0.77862 0.82777 0.87445 Eigenvalues --- 0.94714 0.98065 1.116441000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.292 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04164842 RMS(Int)= 0.00159210 Iteration 2 RMS(Cart)= 0.00192198 RMS(Int)= 0.00068397 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00068396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068396 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74750 -0.00013 0.00000 -0.00257 -0.00257 2.74493 R2 2.74954 0.00027 0.00000 0.00017 0.00017 2.74971 R3 2.76479 -0.00074 0.00000 -0.00327 -0.00327 2.76152 R4 2.88349 -0.00072 0.00000 -0.00106 -0.00106 2.88243 R5 2.08633 0.00040 0.00000 0.00053 0.00053 2.08686 R6 2.07058 -0.00027 0.00000 0.00104 0.00104 2.07162 R7 2.28702 -0.00068 0.00000 -0.00108 -0.00108 2.28594 R8 2.54877 0.00193 0.00000 0.00211 0.00211 2.55088 R9 1.84887 -0.00168 0.00000 -0.00194 -0.00194 1.84693 R10 2.88052 -0.00013 0.00000 0.00027 0.00027 2.88079 R11 2.08350 -0.00030 0.00000 0.00035 0.00035 2.08385 R12 2.07305 -0.00006 0.00000 -0.00118 -0.00118 2.07186 R13 2.28542 -0.00083 0.00000 -0.00069 -0.00069 2.28473 R14 2.56361 -0.00048 0.00000 0.00046 0.00046 2.56407 R15 1.84842 -0.00154 0.00000 -0.00197 -0.00197 1.84645 R16 2.90831 -0.00085 0.00000 0.00168 0.00168 2.90999 R17 2.08132 -0.00015 0.00000 0.00075 0.00075 2.08207 R18 2.06758 0.00025 0.00000 0.00017 0.00017 2.06775 R19 2.30998 0.00026 0.00000 0.00054 0.00054 2.31052 R20 2.56405 0.00139 0.00000 -0.00308 -0.00308 2.56097 R21 1.90806 -0.00026 0.00000 -0.00174 -0.00174 1.90632 R22 1.91168 -0.00001 0.00000 -0.00096 -0.00096 1.91072 A1 1.97319 0.00055 0.00000 0.00133 0.00133 1.97451 A2 2.01463 -0.00144 0.00000 -0.00471 -0.00471 2.00992 A3 1.96842 0.00058 0.00000 0.00138 0.00138 1.96980 A4 2.02584 -0.00045 0.00000 -0.00193 -0.00193 2.02391 A5 1.97808 0.00032 0.00000 0.00250 0.00250 1.98058 A6 1.90499 0.00052 0.00000 0.00152 0.00152 1.90651 A7 1.86060 -0.00005 0.00000 -0.00273 -0.00273 1.85788 A8 1.83752 -0.00027 0.00000 0.00271 0.00272 1.84024 A9 1.84332 -0.00009 0.00000 -0.00214 -0.00214 1.84118 A10 2.14133 -0.00010 0.00000 0.00251 0.00251 2.14383 A11 1.99110 0.00029 0.00000 -0.00238 -0.00239 1.98870 A12 2.15075 -0.00019 0.00000 -0.00010 -0.00011 2.15064 A13 1.85007 -0.00047 0.00000 -0.00086 -0.00086 1.84920 A14 1.99103 0.00036 0.00000 -0.00058 -0.00058 1.99045 A15 1.99037 0.00020 0.00000 0.00015 0.00015 1.99052 A16 1.89239 -0.00058 0.00000 -0.00271 -0.00271 1.88968 A17 1.86571 -0.00022 0.00000 0.00036 0.00036 1.86606 A18 1.84895 0.00021 0.00000 0.00124 0.00124 1.85019 A19 1.86651 0.00002 0.00000 0.00181 0.00181 1.86832 A20 2.17385 -0.00085 0.00000 0.00134 0.00134 2.17518 A21 1.96225 0.00128 0.00000 0.00012 0.00011 1.96236 A22 2.14656 -0.00045 0.00000 -0.00131 -0.00132 2.14524 A23 1.84701 -0.00019 0.00000 0.00061 0.00061 1.84761 A24 1.98287 -0.00072 0.00000 0.00335 0.00335 1.98622 A25 1.98180 0.00057 0.00000 0.00028 0.00029 1.98208 A26 1.89560 -0.00036 0.00000 0.00161 0.00160 1.89721 A27 1.88063 -0.00043 0.00000 -0.00240 -0.00240 1.87822 A28 1.84767 0.00091 0.00000 -0.00033 -0.00033 1.84734 A29 1.86722 0.00010 0.00000 -0.00292 -0.00292 1.86431 A30 2.11315 0.00022 0.00000 -0.00415 -0.00416 2.10898 A31 1.99258 -0.00002 0.00000 0.00348 0.00346 1.99604 A32 2.17692 -0.00020 0.00000 0.00097 0.00095 2.17788 A33 2.07588 0.00010 0.00000 0.00181 -0.00213 2.07375 A34 2.09586 -0.00002 0.00000 0.00245 -0.00149 2.09437 A35 2.11127 -0.00007 0.00000 -0.00141 -0.00540 2.10588 D1 -2.65684 0.00011 0.00000 -0.03053 -0.03053 -2.68736 D2 1.46410 0.00028 0.00000 -0.02727 -0.02727 1.43683 D3 -0.58480 -0.00015 0.00000 -0.02715 -0.02715 -0.61196 D4 1.32355 0.00013 0.00000 -0.02923 -0.02923 1.29432 D5 -0.83870 0.00030 0.00000 -0.02598 -0.02598 -0.86468 D6 -2.88760 -0.00013 0.00000 -0.02586 -0.02586 -2.91346 D7 1.24664 0.00053 0.00000 0.01886 0.01886 1.26550 D8 -0.90402 0.00037 0.00000 0.01872 0.01872 -0.88531 D9 -2.98113 0.00063 0.00000 0.01822 0.01822 -2.96290 D10 -2.71124 -0.00047 0.00000 0.01462 0.01462 -2.69663 D11 1.42128 -0.00063 0.00000 0.01448 0.01448 1.43576 D12 -0.65583 -0.00038 0.00000 0.01398 0.01398 -0.64184 D13 -2.63073 -0.00040 0.00000 0.00643 0.00643 -2.62431 D14 1.49512 0.00031 0.00000 0.00674 0.00674 1.50186 D15 -0.57973 0.00007 0.00000 0.00913 0.00913 -0.57059 D16 1.34741 -0.00037 0.00000 0.00773 0.00773 1.35514 D17 -0.80991 0.00033 0.00000 0.00804 0.00804 -0.80187 D18 -2.88476 0.00009 0.00000 0.01043 0.01044 -2.87433 D19 3.09573 0.00025 0.00000 0.09322 0.09321 -3.09424 D20 -0.05001 0.00035 0.00000 0.10068 0.10068 0.05067 D21 -0.96552 0.00030 0.00000 0.09283 0.09284 -0.87269 D22 2.17192 0.00040 0.00000 0.10030 0.10030 2.27222 D23 0.98714 0.00006 0.00000 0.09047 0.09047 1.07761 D24 -2.15860 0.00016 0.00000 0.09794 0.09794 -2.06066 D25 -3.12889 -0.00011 0.00000 -0.00851 -0.00850 -3.13739 D26 0.00853 -0.00001 0.00000 -0.00099 -0.00100 0.00754 D27 -2.56646 -0.00048 0.00000 0.03102 0.03102 -2.53544 D28 0.60944 -0.00009 0.00000 0.02641 0.02641 0.63585 D29 -0.34958 -0.00014 0.00000 0.03109 0.03109 -0.31849 D30 2.82633 0.00026 0.00000 0.02647 0.02647 2.85280 D31 1.63654 -0.00012 0.00000 0.03387 0.03387 1.67041 D32 -1.47074 0.00028 0.00000 0.02926 0.02926 -1.44148 D33 3.11323 -0.00053 0.00000 -0.00274 -0.00274 3.11049 D34 0.00533 -0.00013 0.00000 -0.00732 -0.00732 -0.00199 D35 -2.76248 -0.00026 0.00000 -0.05361 -0.05362 -2.81609 D36 0.41274 -0.00016 0.00000 -0.06275 -0.06274 0.35000 D37 -0.55098 -0.00037 0.00000 -0.05269 -0.05270 -0.60368 D38 2.62424 -0.00027 0.00000 -0.06183 -0.06182 2.56242 D39 1.44208 -0.00001 0.00000 -0.05728 -0.05728 1.38480 D40 -1.66588 0.00009 0.00000 -0.06641 -0.06641 -1.73229 D41 3.12389 -0.00044 0.00000 -0.07069 -0.07043 3.05347 D42 -0.03738 -0.00001 0.00000 0.09374 0.09350 0.05612 D43 0.01734 -0.00035 0.00000 -0.08010 -0.07985 -0.06251 D44 3.13926 0.00009 0.00000 0.08433 0.08407 -3.05985 Item Value Threshold Converged? Maximum Force 0.001926 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.275258 0.001800 NO RMS Displacement 0.041571 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452554 0.000000 3 C 2.525140 1.525315 0.000000 4 O 3.650536 2.406382 1.209665 0.000000 5 O 2.710763 2.412466 1.349867 2.252718 0.000000 6 C 1.455084 2.426476 3.770353 4.789904 4.074734 7 C 2.499762 3.100043 4.238517 5.150082 4.535386 8 O 3.576708 3.955430 5.154546 5.921481 5.613346 9 O 2.756984 3.367406 4.067248 5.011735 4.042964 10 C 1.461335 2.459737 3.186868 4.286015 3.076260 11 C 2.514582 3.771676 4.277224 5.442337 3.713954 12 O 3.625934 4.828650 5.318315 6.432366 4.737058 13 N 2.727630 3.999853 4.346400 5.542468 3.568254 14 H 2.146535 1.104320 2.121327 2.643930 3.165821 15 H 2.088273 1.096255 2.102041 2.692293 3.075464 16 H 3.683205 3.233096 1.871498 2.282394 0.977352 17 H 2.154301 2.687245 4.192348 5.055028 4.760548 18 H 2.078369 3.349553 4.582097 5.682410 4.641818 19 H 3.697839 4.146066 4.768847 5.592239 4.785140 20 H 2.153328 2.985423 3.939842 4.920969 4.056944 21 H 2.087634 2.532354 2.769654 3.753407 2.579557 22 H 3.730555 4.993155 5.243971 6.419974 4.331359 23 H 2.304531 3.429950 3.708713 4.890600 2.968975 6 7 8 9 10 6 C 0.000000 7 C 1.524449 0.000000 8 O 2.424953 1.209026 0.000000 9 O 2.396618 1.356849 2.255113 0.000000 10 C 2.430011 3.758447 4.817466 3.994610 0.000000 11 C 3.160180 4.271610 5.386701 4.229657 1.539899 12 O 4.140996 5.337209 6.387802 5.377793 2.407570 13 N 3.271980 3.925172 5.083043 3.496932 2.435105 14 H 2.920003 3.819904 4.513521 4.336041 2.712201 15 H 2.506852 2.660759 3.292220 3.006112 3.378937 16 H 5.040594 5.420349 6.465277 4.831620 3.968114 17 H 1.102724 2.125629 2.553843 3.287422 2.928111 18 H 1.096382 2.108992 2.937397 2.799986 2.500352 19 H 3.222013 1.876278 2.282065 0.977102 4.968636 20 H 2.649746 4.150471 5.046209 4.680799 1.101785 21 H 3.347377 4.572091 5.646250 4.663325 1.094206 22 H 4.161249 4.678277 5.788835 4.126249 3.369446 23 H 2.918961 3.298028 4.486466 2.665530 2.551818 11 12 13 14 15 11 C 0.000000 12 O 1.222674 0.000000 13 N 1.355208 2.285178 0.000000 14 H 4.214026 5.099863 4.732512 0.000000 15 H 4.581979 5.692428 4.610303 1.751574 0.000000 16 H 4.524527 5.464818 4.336952 3.881813 3.811626 17 H 3.896477 4.723406 4.254335 2.784744 2.669147 18 H 2.728088 3.541123 2.859707 3.802353 3.572188 19 H 5.173710 6.303945 4.355460 5.100725 3.595461 20 H 2.147569 2.576791 3.273109 2.865650 3.842051 21 H 2.118650 2.807051 2.966323 2.667036 3.601032 22 H 2.042590 2.542492 1.008782 5.737616 5.573015 23 H 2.056485 3.173737 1.011109 4.322697 3.898242 16 17 18 19 20 16 H 0.000000 17 H 5.703762 0.000000 18 H 5.614915 1.768303 0.000000 19 H 5.486399 3.982342 3.610193 0.000000 20 H 4.923855 2.762213 2.610272 5.630107 0.000000 21 H 3.323986 3.780946 3.567686 5.621049 1.763179 22 H 4.990334 5.149648 3.609931 4.876998 4.127324 23 H 3.762285 3.981486 2.800213 3.517727 3.521814 21 22 23 21 H 0.000000 22 H 3.832352 0.000000 23 H 3.034102 1.755047 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.005705 -0.014085 -0.492083 2 6 0 0.820781 1.144955 -0.811755 3 6 0 0.578335 2.387101 0.039645 4 8 0 1.152897 3.434583 -0.149956 5 8 0 -0.329670 2.208955 1.022464 6 6 0 0.633927 -1.273826 -0.860400 7 6 0 1.801339 -1.671134 0.035836 8 8 0 2.791487 -2.252394 -0.342965 9 8 0 1.596692 -1.331935 1.333565 10 6 0 -1.389386 0.070701 -0.918734 11 6 0 -2.362237 -0.718339 -0.023041 12 8 0 -3.476370 -1.023004 -0.424062 13 7 0 -1.882190 -0.998195 1.213012 14 1 0 0.735164 1.466101 -1.864873 15 1 0 1.878070 0.893913 -0.667218 16 1 0 -0.395960 3.067015 1.485665 17 1 0 1.001782 -1.305635 -1.899472 18 1 0 -0.110768 -2.072013 -0.758511 19 1 0 2.380723 -1.653008 1.820326 20 1 0 -1.552867 -0.256745 -1.957957 21 1 0 -1.710906 1.115042 -0.861588 22 1 0 -2.491438 -1.444702 1.881658 23 1 0 -0.975249 -0.650396 1.493792 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7211998 0.6958293 0.4296360 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.9720762705 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298353132 A.U. after 15 cycles Convg = 0.4256D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003008474 RMS 0.000497292 Step number 40 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 3.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00113 0.00205 0.00373 0.00615 0.00844 Eigenvalues --- 0.01105 0.01800 0.02014 0.02236 0.03581 Eigenvalues --- 0.03656 0.03943 0.04040 0.04345 0.05743 Eigenvalues --- 0.06109 0.06306 0.06394 0.06686 0.08376 Eigenvalues --- 0.09396 0.10191 0.11051 0.13735 0.14305 Eigenvalues --- 0.14851 0.15593 0.16220 0.16534 0.17473 Eigenvalues --- 0.20537 0.22142 0.23458 0.24028 0.24815 Eigenvalues --- 0.25141 0.25878 0.26337 0.28503 0.31722 Eigenvalues --- 0.32713 0.33840 0.34276 0.34472 0.34597 Eigenvalues --- 0.34760 0.35409 0.36170 0.36636 0.37874 Eigenvalues --- 0.39114 0.40864 0.59613 0.61335 0.64853 Eigenvalues --- 0.69854 0.76728 0.79377 0.81100 0.87326 Eigenvalues --- 0.94849 0.97808 1.122181000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.138 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03248377 RMS(Int)= 0.00102038 Iteration 2 RMS(Cart)= 0.00127887 RMS(Int)= 0.00037877 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00037877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037877 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74493 0.00024 0.00000 -0.00025 -0.00025 2.74467 R2 2.74971 0.00046 0.00000 0.00226 0.00226 2.75197 R3 2.76152 0.00025 0.00000 -0.00137 -0.00137 2.76015 R4 2.88243 -0.00035 0.00000 -0.00104 -0.00104 2.88139 R5 2.08686 0.00013 0.00000 -0.00005 -0.00005 2.08681 R6 2.07162 -0.00011 0.00000 0.00072 0.00072 2.07234 R7 2.28594 0.00001 0.00000 -0.00055 -0.00055 2.28539 R8 2.55088 0.00147 0.00000 0.00298 0.00298 2.55386 R9 1.84693 -0.00075 0.00000 -0.00186 -0.00186 1.84507 R10 2.88079 -0.00035 0.00000 -0.00057 -0.00057 2.88022 R11 2.08385 -0.00051 0.00000 -0.00141 -0.00141 2.08244 R12 2.07186 0.00020 0.00000 -0.00060 -0.00060 2.07127 R13 2.28473 -0.00009 0.00000 -0.00067 -0.00067 2.28406 R14 2.56407 -0.00063 0.00000 -0.00023 -0.00023 2.56384 R15 1.84645 -0.00069 0.00000 -0.00181 -0.00181 1.84464 R16 2.90999 -0.00124 0.00000 -0.00196 -0.00196 2.90803 R17 2.08207 -0.00025 0.00000 -0.00069 -0.00069 2.08138 R18 2.06775 0.00018 0.00000 0.00132 0.00132 2.06907 R19 2.31052 -0.00010 0.00000 -0.00030 -0.00030 2.31022 R20 2.56097 0.00301 0.00000 0.00297 0.00297 2.56394 R21 1.90632 0.00077 0.00000 0.00055 0.00055 1.90687 R22 1.91072 0.00071 0.00000 0.00111 0.00111 1.91183 A1 1.97451 -0.00004 0.00000 -0.00187 -0.00187 1.97264 A2 2.00992 -0.00096 0.00000 -0.00844 -0.00844 2.00148 A3 1.96980 0.00081 0.00000 0.00449 0.00447 1.97426 A4 2.02391 -0.00036 0.00000 -0.00419 -0.00419 2.01972 A5 1.98058 0.00030 0.00000 0.00471 0.00471 1.98530 A6 1.90651 0.00020 0.00000 0.00021 0.00020 1.90671 A7 1.85788 0.00005 0.00000 0.00019 0.00019 1.85807 A8 1.84024 -0.00026 0.00000 -0.00251 -0.00252 1.83772 A9 1.84118 0.00006 0.00000 0.00159 0.00159 1.84277 A10 2.14383 -0.00036 0.00000 0.00048 0.00046 2.14430 A11 1.98870 0.00058 0.00000 0.00029 0.00027 1.98897 A12 2.15064 -0.00021 0.00000 -0.00081 -0.00083 2.14982 A13 1.84920 -0.00048 0.00000 -0.00310 -0.00310 1.84610 A14 1.99045 -0.00018 0.00000 -0.00317 -0.00317 1.98728 A15 1.99052 0.00028 0.00000 0.00101 0.00102 1.99154 A16 1.88968 -0.00024 0.00000 -0.00269 -0.00269 1.88699 A17 1.86606 -0.00009 0.00000 0.00190 0.00190 1.86796 A18 1.85019 0.00028 0.00000 0.00137 0.00136 1.85155 A19 1.86832 -0.00004 0.00000 0.00193 0.00193 1.87025 A20 2.17518 -0.00077 0.00000 -0.00115 -0.00119 2.17400 A21 1.96236 0.00084 0.00000 0.00176 0.00173 1.96410 A22 2.14524 -0.00008 0.00000 -0.00100 -0.00103 2.14421 A23 1.84761 -0.00025 0.00000 0.00010 0.00010 1.84771 A24 1.98622 -0.00071 0.00000 0.00181 0.00181 1.98803 A25 1.98208 0.00048 0.00000 0.00319 0.00319 1.98528 A26 1.89721 -0.00022 0.00000 -0.00093 -0.00093 1.89628 A27 1.87822 -0.00014 0.00000 -0.00298 -0.00299 1.87524 A28 1.84734 0.00056 0.00000 -0.00174 -0.00174 1.84560 A29 1.86431 0.00010 0.00000 0.00025 0.00024 1.86455 A30 2.10898 0.00056 0.00000 0.00055 0.00053 2.10952 A31 1.99604 -0.00041 0.00000 -0.00066 -0.00067 1.99537 A32 2.17788 -0.00015 0.00000 0.00034 0.00032 2.17820 A33 2.07375 -0.00007 0.00000 -0.00611 -0.00826 2.06550 A34 2.09437 -0.00012 0.00000 -0.00444 -0.00659 2.08777 A35 2.10588 0.00019 0.00000 -0.00494 -0.00717 2.09871 D1 -2.68736 0.00033 0.00000 -0.01548 -0.01547 -2.70284 D2 1.43683 0.00030 0.00000 -0.01632 -0.01631 1.42052 D3 -0.61196 -0.00010 0.00000 -0.02138 -0.02137 -0.63332 D4 1.29432 0.00011 0.00000 -0.01186 -0.01188 1.28244 D5 -0.86468 0.00009 0.00000 -0.01270 -0.01271 -0.87739 D6 -2.91346 -0.00031 0.00000 -0.01776 -0.01777 -2.93123 D7 1.26550 0.00023 0.00000 0.01640 0.01640 1.28190 D8 -0.88531 0.00026 0.00000 0.01557 0.01558 -0.86972 D9 -2.96290 0.00031 0.00000 0.01436 0.01437 -2.94853 D10 -2.69663 -0.00042 0.00000 0.00663 0.00662 -2.69000 D11 1.43576 -0.00039 0.00000 0.00581 0.00580 1.44156 D12 -0.64184 -0.00034 0.00000 0.00460 0.00459 -0.63725 D13 -2.62431 -0.00022 0.00000 0.00008 0.00008 -2.62423 D14 1.50186 0.00016 0.00000 0.00006 0.00005 1.50191 D15 -0.57059 -0.00011 0.00000 -0.00161 -0.00162 -0.57221 D16 1.35514 -0.00003 0.00000 0.00668 0.00668 1.36183 D17 -0.80187 0.00035 0.00000 0.00665 0.00666 -0.79522 D18 -2.87433 0.00008 0.00000 0.00498 0.00499 -2.86934 D19 -3.09424 -0.00002 0.00000 0.06838 0.06839 -3.02586 D20 0.05067 0.00018 0.00000 0.07981 0.07981 0.13048 D21 -0.87269 0.00016 0.00000 0.07174 0.07174 -0.80095 D22 2.27222 0.00035 0.00000 0.08316 0.08316 2.35539 D23 1.07761 0.00014 0.00000 0.07253 0.07252 1.15013 D24 -2.06066 0.00033 0.00000 0.08395 0.08395 -1.97672 D25 -3.13739 -0.00010 0.00000 -0.00885 -0.00885 3.13695 D26 0.00754 0.00009 0.00000 0.00262 0.00262 0.01015 D27 -2.53544 -0.00051 0.00000 -0.02362 -0.02362 -2.55907 D28 0.63585 0.00006 0.00000 -0.00912 -0.00912 0.62673 D29 -0.31849 -0.00034 0.00000 -0.02308 -0.02308 -0.34157 D30 2.85280 0.00023 0.00000 -0.00857 -0.00858 2.84423 D31 1.67041 -0.00029 0.00000 -0.01939 -0.01939 1.65102 D32 -1.44148 0.00028 0.00000 -0.00489 -0.00489 -1.44637 D33 3.11049 -0.00054 0.00000 -0.01799 -0.01799 3.09249 D34 -0.00199 0.00003 0.00000 -0.00377 -0.00377 -0.00577 D35 -2.81609 -0.00022 0.00000 -0.04572 -0.04572 -2.86181 D36 0.35000 -0.00021 0.00000 -0.05522 -0.05522 0.29479 D37 -0.60368 -0.00022 0.00000 -0.04256 -0.04257 -0.64625 D38 2.56242 -0.00021 0.00000 -0.05206 -0.05207 2.51035 D39 1.38480 0.00009 0.00000 -0.04445 -0.04445 1.34035 D40 -1.73229 0.00010 0.00000 -0.05395 -0.05395 -1.78624 D41 3.05347 -0.00017 0.00000 -0.04645 -0.04619 3.00727 D42 0.05612 -0.00013 0.00000 0.07481 0.07455 0.13067 D43 -0.06251 -0.00017 0.00000 -0.05639 -0.05613 -0.11864 D44 -3.05985 -0.00014 0.00000 0.06487 0.06461 -2.99524 Item Value Threshold Converged? Maximum Force 0.003008 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.201925 0.001800 NO RMS Displacement 0.032500 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452419 0.000000 3 C 2.521246 1.524765 0.000000 4 O 3.645316 2.405936 1.209376 0.000000 5 O 2.709997 2.413492 1.351446 2.253376 0.000000 6 C 1.456282 2.425862 3.770841 4.797530 4.065431 7 C 2.497930 3.105253 4.248625 5.189745 4.501657 8 O 3.579457 3.971080 5.176619 5.981073 5.584505 9 O 2.752176 3.371999 4.079087 5.061210 3.993365 10 C 1.460608 2.452397 3.167256 4.243230 3.098149 11 C 2.514586 3.766665 4.259513 5.405186 3.726959 12 O 3.630973 4.819870 5.280954 6.363771 4.735485 13 N 2.717798 4.002141 4.363401 5.557961 3.601587 14 H 2.149620 1.104294 2.120978 2.622049 3.192208 15 H 2.088589 1.096638 2.099905 2.715722 3.042830 16 H 3.680003 3.231523 1.870054 2.279819 0.976369 17 H 2.155467 2.680830 4.185985 5.050023 4.754215 18 H 2.077209 3.346540 4.579782 5.682213 4.637729 19 H 3.696006 4.160824 4.794980 5.668215 4.736348 20 H 2.154584 2.979575 3.920250 4.871038 4.083555 21 H 2.086855 2.521568 2.739976 3.687433 2.616956 22 H 3.723756 4.990079 5.241813 6.415934 4.333831 23 H 2.294608 3.433126 3.727255 4.917344 2.981327 6 7 8 9 10 6 C 0.000000 7 C 1.524147 0.000000 8 O 2.423632 1.208671 0.000000 9 O 2.397641 1.356725 2.254066 0.000000 10 C 2.433997 3.757635 4.819498 3.988940 0.000000 11 C 3.169450 4.273582 5.386844 4.226163 1.538864 12 O 4.171374 5.360125 6.412437 5.387256 2.406862 13 N 3.243746 3.886665 5.036000 3.464326 2.434971 14 H 2.914984 3.820491 4.524470 4.337509 2.711655 15 H 2.512411 2.671392 3.318324 3.010359 3.375721 16 H 5.032750 5.395632 6.445951 4.795871 3.976626 17 H 1.101980 2.126260 2.556953 3.287416 2.935566 18 H 1.096067 2.109540 2.930123 2.804292 2.501960 19 H 3.221476 1.875546 2.280580 0.976142 4.962894 20 H 2.655121 4.153721 5.053184 4.678559 1.101421 21 H 3.350056 4.569922 5.648862 4.655850 1.094906 22 H 4.155200 4.662599 5.764882 4.109922 3.364951 23 H 2.895909 3.263634 4.447444 2.633251 2.549112 11 12 13 14 15 11 C 0.000000 12 O 1.222516 0.000000 13 N 1.356779 2.286642 0.000000 14 H 4.213745 5.096661 4.736966 0.000000 15 H 4.579860 5.692996 4.603378 1.752915 0.000000 16 H 4.527057 5.444936 4.374917 3.900161 3.782997 17 H 3.909544 4.762444 4.228445 2.772384 2.671479 18 H 2.739796 3.582121 2.822244 3.793909 3.576618 19 H 5.164837 6.307773 4.314318 5.111732 3.612791 20 H 2.144151 2.583762 3.259588 2.864160 3.845438 21 H 2.116918 2.788141 2.988559 2.667216 3.591207 22 H 2.039381 2.538698 1.009073 5.737409 5.566070 23 H 2.054569 3.170770 1.011696 4.327506 3.890822 16 17 18 19 20 16 H 0.000000 17 H 5.695925 0.000000 18 H 5.611020 1.768713 0.000000 19 H 5.453439 3.982746 3.607595 0.000000 20 H 4.936407 2.775174 2.608926 5.627733 0.000000 21 H 3.340489 3.785336 3.569590 5.615524 1.763606 22 H 4.994511 5.145667 3.605267 4.849581 4.117237 23 H 3.783182 3.960084 2.774152 3.480960 3.511366 21 22 23 21 H 0.000000 22 H 3.835045 0.000000 23 H 3.046610 1.752215 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.013833 -0.006894 -0.489993 2 6 0 0.496914 1.326244 -0.804472 3 6 0 -0.070728 2.454422 0.049872 4 8 0 0.150670 3.622112 -0.173894 5 8 0 -0.826402 2.030533 1.087023 6 6 0 0.946449 -1.056519 -0.876352 7 6 0 2.172983 -1.153329 0.023241 8 8 0 3.275742 -1.474457 -0.353172 9 8 0 1.886532 -0.890297 1.323034 10 6 0 -1.358073 -0.274151 -0.914049 11 6 0 -2.098088 -1.290887 -0.027072 12 8 0 -3.126689 -1.827625 -0.412349 13 7 0 -1.520405 -1.502274 1.182245 14 1 0 0.337628 1.620220 -1.856932 15 1 0 1.581854 1.363574 -0.649146 16 1 0 -1.120564 2.838876 1.548918 17 1 0 1.312041 -0.974683 -1.912695 18 1 0 0.430217 -2.019604 -0.790698 19 1 0 2.720683 -1.023176 1.812307 20 1 0 -1.440431 -0.623036 -1.955502 21 1 0 -1.933306 0.654876 -0.844503 22 1 0 -2.015430 -2.065095 1.857827 23 1 0 -0.742249 -0.924568 1.472516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7190125 0.6979887 0.4303094 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 848.2602353555 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298451250 A.U. after 15 cycles Convg = 0.4726D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002819989 RMS 0.000396037 Step number 41 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.31D-01 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00121 0.00213 0.00368 0.00599 0.00799 Eigenvalues --- 0.01203 0.01774 0.01959 0.02311 0.03605 Eigenvalues --- 0.03658 0.03954 0.04107 0.04366 0.05636 Eigenvalues --- 0.06110 0.06350 0.06400 0.06674 0.08439 Eigenvalues --- 0.09438 0.10267 0.11051 0.13694 0.14370 Eigenvalues --- 0.14854 0.15570 0.16231 0.16536 0.17385 Eigenvalues --- 0.20594 0.21808 0.23410 0.23748 0.25002 Eigenvalues --- 0.25176 0.26057 0.26302 0.28722 0.31530 Eigenvalues --- 0.32568 0.33812 0.34288 0.34454 0.34607 Eigenvalues --- 0.34841 0.35377 0.36164 0.36585 0.37862 Eigenvalues --- 0.39043 0.41344 0.59330 0.61087 0.64552 Eigenvalues --- 0.67238 0.76728 0.79453 0.81981 0.87254 Eigenvalues --- 0.94895 0.97789 1.150281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.511 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.15273 -0.15273 Cosine: 0.511 > 0.500 Length: 1.956 GDIIS step was calculated using 2 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.02036887 RMS(Int)= 0.00027942 Iteration 2 RMS(Cart)= 0.00034705 RMS(Int)= 0.00009818 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009818 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74467 0.00032 -0.00004 0.00116 0.00112 2.74580 R2 2.75197 0.00026 0.00035 0.00056 0.00090 2.75288 R3 2.76015 0.00078 -0.00021 0.00160 0.00139 2.76154 R4 2.88139 -0.00006 -0.00016 -0.00090 -0.00106 2.88033 R5 2.08681 -0.00015 -0.00001 -0.00048 -0.00049 2.08632 R6 2.07234 0.00002 0.00011 0.00026 0.00037 2.07272 R7 2.28539 0.00044 -0.00008 0.00010 0.00002 2.28541 R8 2.55386 0.00049 0.00046 0.00112 0.00158 2.55544 R9 1.84507 0.00017 -0.00028 -0.00086 -0.00114 1.84393 R10 2.88022 -0.00025 -0.00009 -0.00129 -0.00138 2.87884 R11 2.08244 -0.00016 -0.00021 -0.00043 -0.00064 2.08180 R12 2.07127 0.00027 -0.00009 0.00059 0.00050 2.07177 R13 2.28406 0.00066 -0.00010 0.00036 0.00026 2.28432 R14 2.56384 -0.00058 -0.00004 -0.00107 -0.00110 2.56274 R15 1.84464 0.00017 -0.00028 -0.00081 -0.00109 1.84356 R16 2.90803 -0.00044 -0.00030 -0.00157 -0.00187 2.90616 R17 2.08138 0.00007 -0.00011 0.00011 0.00000 2.08139 R18 2.06907 -0.00021 0.00020 -0.00054 -0.00033 2.06874 R19 2.31022 -0.00035 -0.00005 -0.00042 -0.00046 2.30976 R20 2.56394 0.00282 0.00045 0.00398 0.00443 2.56838 R21 1.90687 0.00087 0.00008 0.00082 0.00090 1.90777 R22 1.91183 0.00058 0.00017 0.00063 0.00080 1.91263 A1 1.97264 -0.00009 -0.00029 -0.00086 -0.00118 1.97146 A2 2.00148 -0.00011 -0.00129 -0.00386 -0.00516 1.99632 A3 1.97426 0.00010 0.00068 -0.00293 -0.00227 1.97199 A4 2.01972 0.00003 -0.00064 -0.00239 -0.00303 2.01669 A5 1.98530 0.00001 0.00072 0.00112 0.00184 1.98714 A6 1.90671 -0.00012 0.00003 0.00002 0.00004 1.90675 A7 1.85807 0.00002 0.00003 0.00023 0.00026 1.85833 A8 1.83772 -0.00007 -0.00038 -0.00022 -0.00061 1.83711 A9 1.84277 0.00014 0.00024 0.00149 0.00173 1.84450 A10 2.14430 -0.00016 0.00007 0.00066 0.00072 2.14502 A11 1.98897 0.00030 0.00004 -0.00007 -0.00004 1.98894 A12 2.14982 -0.00014 -0.00013 -0.00061 -0.00074 2.14908 A13 1.84610 -0.00020 -0.00047 -0.00100 -0.00147 1.84463 A14 1.98728 0.00072 -0.00048 0.00299 0.00250 1.98978 A15 1.99154 -0.00014 0.00016 -0.00001 0.00014 1.99168 A16 1.88699 0.00002 -0.00041 -0.00092 -0.00133 1.88566 A17 1.86796 -0.00034 0.00029 -0.00016 0.00012 1.86808 A18 1.85155 -0.00034 0.00021 -0.00186 -0.00165 1.84990 A19 1.87025 0.00003 0.00030 -0.00035 -0.00005 1.87020 A20 2.17400 -0.00077 -0.00018 -0.00276 -0.00295 2.17105 A21 1.96410 0.00057 0.00026 0.00271 0.00296 1.96706 A22 2.14421 0.00020 -0.00016 0.00025 0.00008 2.14429 A23 1.84771 -0.00033 0.00001 -0.00081 -0.00080 1.84691 A24 1.98803 -0.00019 0.00028 -0.00207 -0.00180 1.98623 A25 1.98528 -0.00019 0.00049 -0.00165 -0.00117 1.98411 A26 1.89628 0.00004 -0.00014 0.00073 0.00059 1.89687 A27 1.87524 0.00023 -0.00046 -0.00049 -0.00095 1.87428 A28 1.84560 0.00019 -0.00027 0.00415 0.00389 1.84949 A29 1.86455 -0.00005 0.00004 -0.00013 -0.00009 1.86446 A30 2.10952 -0.00020 0.00008 -0.00110 -0.00102 2.10849 A31 1.99537 0.00082 -0.00010 0.00342 0.00331 1.99868 A32 2.17820 -0.00062 0.00005 -0.00233 -0.00228 2.17591 A33 2.06550 -0.00006 -0.00126 -0.00172 -0.00354 2.06196 A34 2.08777 0.00002 -0.00101 -0.00180 -0.00336 2.08442 A35 2.09871 0.00009 -0.00109 -0.00134 -0.00301 2.09570 D1 -2.70284 0.00008 -0.00236 -0.00650 -0.00886 -2.71170 D2 1.42052 0.00002 -0.00249 -0.00576 -0.00825 1.41227 D3 -0.63332 -0.00009 -0.00326 -0.00835 -0.01160 -0.64493 D4 1.28244 0.00013 -0.00181 0.00244 0.00062 1.28306 D5 -0.87739 0.00007 -0.00194 0.00318 0.00123 -0.87616 D6 -2.93123 -0.00004 -0.00271 0.00059 -0.00213 -2.93336 D7 1.28190 -0.00006 0.00250 -0.00847 -0.00596 1.27594 D8 -0.86972 -0.00007 0.00238 -0.01070 -0.00831 -0.87804 D9 -2.94853 -0.00004 0.00220 -0.00961 -0.00741 -2.95594 D10 -2.69000 -0.00021 0.00101 -0.01774 -0.01674 -2.70674 D11 1.44156 -0.00022 0.00089 -0.01997 -0.01909 1.42247 D12 -0.63725 -0.00019 0.00070 -0.01889 -0.01819 -0.65544 D13 -2.62423 0.00001 0.00001 0.00346 0.00348 -2.62074 D14 1.50191 0.00001 0.00001 0.00720 0.00722 1.50913 D15 -0.57221 0.00017 -0.00025 0.00790 0.00766 -0.56455 D16 1.36183 0.00015 0.00102 0.01143 0.01244 1.37427 D17 -0.79522 0.00015 0.00102 0.01517 0.01618 -0.77904 D18 -2.86934 0.00031 0.00076 0.01586 0.01662 -2.85273 D19 -3.02586 0.00005 0.01044 0.03058 0.04102 -2.98484 D20 0.13048 0.00010 0.01219 0.03206 0.04425 0.17474 D21 -0.80095 0.00009 0.01096 0.03049 0.04145 -0.75950 D22 2.35539 0.00015 0.01270 0.03198 0.04468 2.40007 D23 1.15013 0.00023 0.01108 0.03216 0.04323 1.19336 D24 -1.97672 0.00029 0.01282 0.03364 0.04646 -1.93025 D25 3.13695 -0.00003 -0.00135 -0.00307 -0.00442 3.13253 D26 0.01015 0.00003 0.00040 -0.00159 -0.00119 0.00896 D27 -2.55907 0.00002 -0.00361 0.00246 -0.00115 -2.56022 D28 0.62673 -0.00007 -0.00139 -0.00236 -0.00376 0.62297 D29 -0.34157 0.00009 -0.00352 0.00446 0.00093 -0.34063 D30 2.84423 -0.00000 -0.00131 -0.00036 -0.00167 2.84256 D31 1.65102 -0.00019 -0.00296 0.00312 0.00016 1.65119 D32 -1.44637 -0.00028 -0.00075 -0.00170 -0.00244 -1.44881 D33 3.09249 0.00000 -0.00275 -0.00088 -0.00362 3.08887 D34 -0.00577 -0.00006 -0.00058 -0.00552 -0.00609 -0.01186 D35 -2.86181 0.00013 -0.00698 0.00123 -0.00575 -2.86756 D36 0.29479 0.00019 -0.00843 0.00238 -0.00606 0.28873 D37 -0.64625 -0.00008 -0.00650 -0.00283 -0.00933 -0.65558 D38 2.51035 -0.00001 -0.00795 -0.00169 -0.00964 2.50071 D39 1.34035 0.00006 -0.00679 -0.00125 -0.00804 1.33230 D40 -1.78624 0.00013 -0.00824 -0.00011 -0.00835 -1.79459 D41 3.00727 -0.00002 -0.00706 -0.01544 -0.02242 2.98485 D42 0.13067 -0.00023 0.01139 0.00496 0.01627 0.14693 D43 -0.11864 0.00004 -0.00857 -0.01426 -0.02276 -0.14139 D44 -2.99524 -0.00017 0.00987 0.00614 0.01593 -2.97931 Item Value Threshold Converged? Maximum Force 0.002820 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.095917 0.001800 NO RMS Displacement 0.020343 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453012 0.000000 3 C 2.518864 1.524203 0.000000 4 O 3.641813 2.405901 1.209386 0.000000 5 O 2.710113 2.413665 1.352282 2.253685 0.000000 6 C 1.456761 2.425810 3.770750 4.801531 4.060523 7 C 2.499738 3.103453 4.253050 5.208496 4.488976 8 O 3.580265 3.969272 5.183152 6.005263 5.572411 9 O 2.756607 3.368475 4.083248 5.081822 3.975729 10 C 1.461342 2.449444 3.160283 4.220595 3.118670 11 C 2.512886 3.762162 4.247962 5.380100 3.736628 12 O 3.629717 4.814469 5.266691 6.329878 4.749132 13 N 2.718780 4.002788 4.357959 5.548486 3.599234 14 H 2.151196 1.104034 2.120499 2.610335 3.205085 15 H 2.089282 1.096836 2.099097 2.731053 3.024201 16 H 3.678351 3.230335 1.869344 2.278389 0.975764 17 H 2.155721 2.683528 4.187838 5.054489 4.753714 18 H 2.076847 3.346940 4.577497 5.681514 4.632812 19 H 3.700586 4.158937 4.804166 5.698860 4.719839 20 H 2.154434 2.978587 3.917374 4.849807 4.109568 21 H 2.087789 2.514914 2.731065 3.652800 2.656206 22 H 3.725708 4.988433 5.227890 6.396767 4.318478 23 H 2.297966 3.434862 3.720007 4.912309 2.961522 6 7 8 9 10 6 C 0.000000 7 C 1.523416 0.000000 8 O 2.421237 1.208808 0.000000 9 O 2.398904 1.356142 2.253713 0.000000 10 C 2.433183 3.761675 4.818861 4.004022 0.000000 11 C 3.173126 4.287256 5.397569 4.253714 1.537873 12 O 4.175507 5.373974 6.422785 5.415907 2.405079 13 N 3.252115 3.909110 5.058247 3.501159 2.438621 14 H 2.912164 3.812352 4.512843 4.330131 2.708189 15 H 2.515800 2.668002 3.318815 2.995283 3.374454 16 H 5.028452 5.387853 6.439409 4.785089 3.989057 17 H 1.101641 2.125471 2.553286 3.287544 2.925622 18 H 1.096332 2.107839 2.926752 2.805751 2.505087 19 H 3.221043 1.874086 2.279283 0.975567 4.977022 20 H 2.646624 4.146812 5.038940 4.683560 1.101423 21 H 3.347984 4.574308 5.647632 4.674281 1.094730 22 H 4.173075 4.699133 5.804602 4.160292 3.365819 23 H 2.912155 3.295708 4.480844 2.677343 2.552908 11 12 13 14 15 11 C 0.000000 12 O 1.222271 0.000000 13 N 1.359126 2.287174 0.000000 14 H 4.209115 5.090946 4.737677 0.000000 15 H 4.577627 5.690633 4.605010 1.754013 0.000000 16 H 4.529898 5.450261 4.369520 3.908910 3.767124 17 H 3.903981 4.755690 4.230965 2.769720 2.684798 18 H 2.746143 3.591425 2.826819 3.795108 3.578856 19 H 5.192713 6.337111 4.352933 5.103691 3.599697 20 H 2.142569 2.583156 3.259969 2.864084 3.845474 21 H 2.118906 2.786417 2.998158 2.656400 3.585684 22 H 2.039785 2.536716 1.009550 5.735494 5.568226 23 H 2.055081 3.169832 1.012119 4.329442 3.894147 16 17 18 19 20 16 H 0.000000 17 H 5.695079 0.000000 18 H 5.605586 1.768618 0.000000 19 H 5.445376 3.981073 3.606012 0.000000 20 H 4.955589 2.755055 2.606239 5.630064 0.000000 21 H 3.367636 3.771848 3.572388 5.634269 1.763407 22 H 4.973503 5.157540 3.622972 4.905440 4.117751 23 H 3.762748 3.972791 2.785138 3.526502 3.513648 21 22 23 21 H 0.000000 22 H 3.836457 0.000000 23 H 3.053085 1.751477 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.016252 -0.010340 -0.481698 2 6 0 0.379701 1.359974 -0.800118 3 6 0 -0.294751 2.432704 0.046970 4 8 0 -0.214416 3.613402 -0.202252 5 8 0 -0.970995 1.946489 1.112314 6 6 0 1.038281 -0.973730 -0.868337 7 6 0 2.274690 -0.956360 0.021488 8 8 0 3.397587 -1.181387 -0.365402 9 8 0 1.980202 -0.709238 1.321999 10 6 0 -1.324677 -0.395389 -0.916631 11 6 0 -1.981983 -1.465081 -0.028510 12 8 0 -2.961041 -2.085505 -0.416408 13 7 0 -1.395888 -1.626797 1.187041 14 1 0 0.201757 1.635651 -1.854267 15 1 0 1.455524 1.496286 -0.635575 16 1 0 -1.342046 2.725804 1.567402 17 1 0 1.387242 -0.866969 -1.907779 18 1 0 0.611119 -1.978840 -0.772269 19 1 0 2.827114 -0.769186 1.802497 20 1 0 -1.365308 -0.759567 -1.955311 21 1 0 -1.976365 0.482594 -0.862952 22 1 0 -1.861060 -2.211527 1.865935 23 1 0 -0.678794 -0.977083 1.483745 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7205282 0.6940096 0.4301379 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.9053941446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298512655 A.U. after 13 cycles Convg = 0.4457D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001202446 RMS 0.000245843 Step number 42 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 1.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00131 0.00210 0.00371 0.00510 0.00712 Eigenvalues --- 0.01176 0.01852 0.02111 0.02290 0.03591 Eigenvalues --- 0.03698 0.03961 0.04107 0.04348 0.05648 Eigenvalues --- 0.06140 0.06290 0.06410 0.06681 0.08520 Eigenvalues --- 0.09419 0.10273 0.11154 0.14013 0.14431 Eigenvalues --- 0.15114 0.15512 0.16259 0.16534 0.17247 Eigenvalues --- 0.20572 0.21660 0.23275 0.23616 0.24974 Eigenvalues --- 0.25145 0.25605 0.26368 0.29656 0.31466 Eigenvalues --- 0.32414 0.33722 0.34276 0.34594 0.34640 Eigenvalues --- 0.34866 0.35151 0.36417 0.36605 0.37874 Eigenvalues --- 0.39239 0.41167 0.58241 0.61043 0.63939 Eigenvalues --- 0.67570 0.76730 0.78869 0.81719 0.87181 Eigenvalues --- 0.94804 0.97783 1.138241000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.947 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.37952 -0.37952 Cosine: 0.947 > 0.500 Length: 1.057 GDIIS step was calculated using 2 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.02144411 RMS(Int)= 0.00023474 Iteration 2 RMS(Cart)= 0.00028462 RMS(Int)= 0.00001810 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74580 0.00014 0.00043 0.00042 0.00084 2.74664 R2 2.75288 0.00004 0.00034 -0.00040 -0.00006 2.75282 R3 2.76154 0.00068 0.00053 0.00114 0.00167 2.76320 R4 2.88033 0.00011 -0.00040 -0.00015 -0.00055 2.87978 R5 2.08632 -0.00018 -0.00019 -0.00052 -0.00071 2.08562 R6 2.07272 0.00001 0.00014 -0.00021 -0.00007 2.07265 R7 2.28541 0.00043 0.00001 0.00035 0.00035 2.28576 R8 2.55544 -0.00002 0.00060 0.00041 0.00101 2.55646 R9 1.84393 0.00074 -0.00043 0.00033 -0.00011 1.84382 R10 2.87884 -0.00015 -0.00052 -0.00041 -0.00094 2.87790 R11 2.08180 0.00004 -0.00024 -0.00012 -0.00037 2.08143 R12 2.07177 0.00021 0.00019 0.00042 0.00061 2.07238 R13 2.28432 0.00076 0.00010 0.00029 0.00038 2.28470 R14 2.56274 -0.00048 -0.00042 -0.00121 -0.00163 2.56111 R15 1.84356 0.00071 -0.00041 0.00035 -0.00006 1.84350 R16 2.90616 -0.00028 -0.00071 -0.00201 -0.00272 2.90344 R17 2.08139 0.00003 0.00000 -0.00080 -0.00080 2.08059 R18 2.06874 -0.00005 -0.00013 0.00078 0.00065 2.06939 R19 2.30976 -0.00010 -0.00018 -0.00037 -0.00054 2.30921 R20 2.56838 0.00120 0.00168 0.00215 0.00383 2.57221 R21 1.90777 0.00051 0.00034 0.00061 0.00095 1.90873 R22 1.91263 0.00031 0.00030 0.00058 0.00089 1.91351 A1 1.97146 -0.00001 -0.00045 0.00066 0.00019 1.97166 A2 1.99632 0.00020 -0.00196 0.00016 -0.00180 1.99451 A3 1.97199 -0.00011 -0.00086 -0.00134 -0.00221 1.96978 A4 2.01669 -0.00007 -0.00115 -0.00055 -0.00170 2.01499 A5 1.98714 0.00003 0.00070 0.00150 0.00220 1.98933 A6 1.90675 -0.00022 0.00001 -0.00265 -0.00264 1.90411 A7 1.85833 0.00003 0.00010 0.00113 0.00123 1.85956 A8 1.83711 0.00014 -0.00023 -0.00192 -0.00216 1.83495 A9 1.84450 0.00012 0.00066 0.00256 0.00322 1.84771 A10 2.14502 0.00001 0.00027 -0.00076 -0.00049 2.14453 A11 1.98894 0.00001 -0.00001 0.00157 0.00156 1.99050 A12 2.14908 -0.00002 -0.00028 -0.00081 -0.00109 2.14799 A13 1.84463 -0.00009 -0.00056 -0.00127 -0.00182 1.84281 A14 1.98978 0.00024 0.00095 0.00206 0.00301 1.99279 A15 1.99168 -0.00002 0.00005 0.00096 0.00101 1.99270 A16 1.88566 0.00004 -0.00051 -0.00059 -0.00109 1.88457 A17 1.86808 -0.00020 0.00005 -0.00019 -0.00015 1.86793 A18 1.84990 -0.00008 -0.00063 -0.00113 -0.00176 1.84814 A19 1.87020 0.00000 -0.00002 -0.00148 -0.00150 1.86870 A20 2.17105 -0.00030 -0.00112 -0.00287 -0.00400 2.16706 A21 1.96706 -0.00002 0.00113 0.00218 0.00330 1.97036 A22 2.14429 0.00032 0.00003 0.00043 0.00045 2.14474 A23 1.84691 -0.00022 -0.00030 -0.00046 -0.00077 1.84614 A24 1.98623 -0.00021 -0.00068 -0.00197 -0.00265 1.98358 A25 1.98411 -0.00018 -0.00044 0.00026 -0.00019 1.98392 A26 1.89687 0.00019 0.00022 0.00065 0.00087 1.89775 A27 1.87428 0.00039 -0.00036 0.00122 0.00086 1.87514 A28 1.84949 -0.00010 0.00148 -0.00009 0.00138 1.85087 A29 1.86446 -0.00008 -0.00003 0.00001 -0.00002 1.86444 A30 2.10849 0.00030 -0.00039 0.00210 0.00171 2.11020 A31 1.99868 -0.00023 0.00126 -0.00249 -0.00124 1.99744 A32 2.17591 -0.00006 -0.00087 0.00043 -0.00044 2.17547 A33 2.06196 -0.00003 -0.00134 -0.00045 -0.00189 2.06007 A34 2.08442 -0.00006 -0.00127 -0.00077 -0.00215 2.08227 A35 2.09570 0.00018 -0.00114 0.00267 0.00142 2.09712 D1 -2.71170 -0.00005 -0.00336 -0.00739 -0.01076 -2.72246 D2 1.41227 -0.00006 -0.00313 -0.00981 -0.01294 1.39933 D3 -0.64493 -0.00008 -0.00440 -0.01217 -0.01657 -0.66150 D4 1.28306 -0.00007 0.00023 -0.00624 -0.00601 1.27705 D5 -0.87616 -0.00008 0.00047 -0.00866 -0.00819 -0.88435 D6 -2.93336 -0.00010 -0.00081 -0.01102 -0.01182 -2.94518 D7 1.27594 -0.00024 -0.00226 -0.00888 -0.01114 1.26480 D8 -0.87804 -0.00014 -0.00316 -0.01112 -0.01428 -0.89232 D9 -2.95594 -0.00016 -0.00281 -0.00946 -0.01227 -2.96821 D10 -2.70674 -0.00007 -0.00635 -0.00929 -0.01564 -2.72238 D11 1.42247 0.00003 -0.00725 -0.01153 -0.01878 1.40369 D12 -0.65544 0.00001 -0.00690 -0.00986 -0.01677 -0.67221 D13 -2.62074 0.00022 0.00132 0.00749 0.00882 -2.61192 D14 1.50913 0.00001 0.00274 0.00722 0.00997 1.51909 D15 -0.56455 0.00009 0.00291 0.00660 0.00951 -0.55504 D16 1.37427 0.00016 0.00472 0.00767 0.01239 1.38666 D17 -0.77904 -0.00005 0.00614 0.00741 0.01354 -0.76550 D18 -2.85273 0.00003 0.00631 0.00678 0.01308 -2.83964 D19 -2.98484 -0.00003 0.01557 0.01035 0.02592 -2.95891 D20 0.17474 0.00005 0.01679 0.01049 0.02729 0.20203 D21 -0.75950 -0.00001 0.01573 0.01288 0.02861 -0.73089 D22 2.40007 0.00007 0.01696 0.01302 0.02998 2.43005 D23 1.19336 0.00020 0.01641 0.01540 0.03180 1.22516 D24 -1.93025 0.00027 0.01763 0.01554 0.03317 -1.89709 D25 3.13253 -0.00001 -0.00168 0.00063 -0.00104 3.13149 D26 0.00896 0.00006 -0.00045 0.00078 0.00033 0.00929 D27 -2.56022 -0.00006 -0.00044 -0.03892 -0.03936 -2.59957 D28 0.62297 -0.00002 -0.00143 -0.03188 -0.03331 0.58967 D29 -0.34063 -0.00007 0.00035 -0.03632 -0.03597 -0.37660 D30 2.84256 -0.00003 -0.00063 -0.02928 -0.02992 2.81264 D31 1.65119 -0.00020 0.00006 -0.03862 -0.03855 1.61264 D32 -1.44881 -0.00015 -0.00093 -0.03157 -0.03250 -1.48131 D33 3.08887 0.00006 -0.00138 -0.00331 -0.00470 3.08417 D34 -0.01186 0.00011 -0.00231 0.00370 0.00139 -0.01047 D35 -2.86756 0.00013 -0.00218 0.00440 0.00222 -2.86534 D36 0.28873 0.00008 -0.00230 0.00241 0.00011 0.28883 D37 -0.65558 0.00005 -0.00354 0.00428 0.00074 -0.65484 D38 2.50071 0.00000 -0.00366 0.00228 -0.00137 2.49933 D39 1.33230 0.00009 -0.00305 0.00480 0.00175 1.33405 D40 -1.79459 0.00004 -0.00317 0.00281 -0.00036 -1.79495 D41 2.98485 0.00022 -0.00851 0.00670 -0.00180 2.98305 D42 0.14693 -0.00014 0.00617 0.00102 0.00718 0.15411 D43 -0.14139 0.00016 -0.00864 0.00460 -0.00402 -0.14541 D44 -2.97931 -0.00020 0.00605 -0.00108 0.00495 -2.97436 Item Value Threshold Converged? Maximum Force 0.001202 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.092529 0.001800 NO RMS Displacement 0.021435 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453457 0.000000 3 C 2.517637 1.523913 0.000000 4 O 3.639345 2.405484 1.209573 0.000000 5 O 2.713038 2.415068 1.352818 2.253660 0.000000 6 C 1.456730 2.426312 3.772153 4.804567 4.062209 7 C 2.501729 3.100153 4.258836 5.220893 4.492033 8 O 3.588342 3.987143 5.213208 6.048695 5.592219 9 O 2.751794 3.337255 4.060172 5.062312 3.957087 10 C 1.462225 2.449135 3.154283 4.205062 3.128782 11 C 2.510227 3.757180 4.233994 5.357930 3.733975 12 O 3.627901 4.811892 5.254577 6.306506 4.750903 13 N 2.713615 3.993181 4.338936 5.526523 3.581455 14 H 2.152793 1.103661 2.120912 2.602780 3.214773 15 H 2.087736 1.096798 2.097156 2.740311 3.010403 16 H 3.680052 3.230341 1.868525 2.276206 0.975707 17 H 2.156231 2.690340 4.193907 5.061865 4.759495 18 H 2.076264 3.348095 4.576136 5.680868 4.631458 19 H 3.699430 4.136391 4.792979 5.693832 4.710157 20 H 2.154756 2.982171 3.915984 4.837705 4.123459 21 H 2.089446 2.512123 2.723099 3.628957 2.676025 22 H 3.721090 4.978562 5.206756 6.371973 4.296681 23 H 2.292170 3.421121 3.696215 4.889113 2.932496 6 7 8 9 10 6 C 0.000000 7 C 1.522921 0.000000 8 O 2.418448 1.209012 0.000000 9 O 2.400399 1.355281 2.253397 0.000000 10 C 2.432111 3.765646 4.819583 4.016479 0.000000 11 C 3.175552 4.299094 5.398615 4.287662 1.536435 12 O 4.175753 5.382700 6.416743 5.450745 2.404688 13 N 3.257998 3.927989 5.067219 3.546173 2.438077 14 H 2.908155 3.799052 4.517053 4.294285 2.712158 15 H 2.519376 2.660061 3.345264 2.938901 3.374267 16 H 5.030698 5.395138 6.466052 4.771192 3.993718 17 H 1.101447 2.124783 2.553953 3.284237 2.916239 18 H 1.096656 2.106304 2.908969 2.821416 2.507810 19 H 3.221273 1.872799 2.278250 0.975537 4.989357 20 H 2.639775 4.141577 5.026593 4.688932 1.101000 21 H 3.346500 4.579047 5.653413 4.683934 1.095074 22 H 4.180605 4.721801 5.815571 4.214091 3.364988 23 H 2.922848 3.322199 4.503232 2.724524 2.551113 11 12 13 14 15 11 C 0.000000 12 O 1.221983 0.000000 13 N 1.361154 2.288482 0.000000 14 H 4.209977 5.095699 4.733696 0.000000 15 H 4.571102 5.686903 4.590742 1.755822 0.000000 16 H 4.522759 5.446404 4.350232 3.914970 3.755171 17 H 3.897925 4.745973 4.231799 2.768222 2.705952 18 H 2.751630 3.594804 2.833424 3.797423 3.580355 19 H 5.224317 6.369167 4.395693 5.072216 3.553833 20 H 2.141652 2.583739 3.259822 2.873660 3.851293 21 H 2.118960 2.788238 2.999056 2.656468 3.582581 22 H 2.040897 2.536845 1.010054 5.731530 5.553236 23 H 2.056043 3.170322 1.012588 4.320033 3.875197 16 17 18 19 20 16 H 0.000000 17 H 5.700588 0.000000 18 H 5.604211 1.767746 0.000000 19 H 5.442099 3.977593 3.614558 0.000000 20 H 4.964351 2.737341 2.605154 5.633350 0.000000 21 H 3.379093 3.760813 3.575292 5.646489 1.763328 22 H 4.948989 5.160084 3.630939 4.958701 4.117656 23 H 3.734910 3.979931 2.796153 3.572761 3.512627 21 22 23 21 H 0.000000 22 H 3.836703 0.000000 23 H 3.050156 1.753037 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.020355 -0.015788 -0.475676 2 6 0 0.262297 1.380907 -0.796992 3 6 0 -0.518577 2.389488 0.036862 4 8 0 -0.564580 3.567953 -0.231787 5 8 0 -1.134786 1.853622 1.115402 6 6 0 1.124349 -0.886304 -0.857073 7 6 0 2.359243 -0.749884 0.023674 8 8 0 3.491943 -0.916875 -0.364677 9 8 0 2.057319 -0.476325 1.316266 10 6 0 -1.278972 -0.518486 -0.919687 11 6 0 -1.848580 -1.629719 -0.024511 12 8 0 -2.764933 -2.339515 -0.411457 13 7 0 -1.259792 -1.724674 1.199030 14 1 0 0.076651 1.636575 -1.854459 15 1 0 1.318209 1.613729 -0.613120 16 1 0 -1.582768 2.598640 1.558421 17 1 0 1.456731 -0.762669 -1.899868 18 1 0 0.790107 -1.924942 -0.746759 19 1 0 2.909536 -0.464303 1.790874 20 1 0 -1.276808 -0.896448 -1.953776 21 1 0 -2.004287 0.301137 -0.883314 22 1 0 -1.680308 -2.338807 1.881831 23 1 0 -0.609253 -1.006572 1.493076 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7230166 0.6909007 0.4298475 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.8392773641 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298583323 A.U. after 13 cycles Convg = 0.6439D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000819914 RMS 0.000218867 Step number 43 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.18D+00 RLast= 1.26D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00185 0.00387 0.00452 0.00726 Eigenvalues --- 0.01093 0.01807 0.02121 0.02273 0.03661 Eigenvalues --- 0.03736 0.03965 0.04171 0.04418 0.05708 Eigenvalues --- 0.06211 0.06329 0.06403 0.06846 0.08540 Eigenvalues --- 0.09347 0.10201 0.11094 0.13902 0.14495 Eigenvalues --- 0.14970 0.15629 0.16300 0.16589 0.17267 Eigenvalues --- 0.20483 0.21789 0.23534 0.24168 0.25088 Eigenvalues --- 0.25281 0.25499 0.26532 0.29859 0.32082 Eigenvalues --- 0.32272 0.33660 0.34281 0.34604 0.34678 Eigenvalues --- 0.34898 0.35897 0.36339 0.36733 0.38143 Eigenvalues --- 0.39353 0.41142 0.59345 0.61618 0.64421 Eigenvalues --- 0.76632 0.76829 0.77650 0.81874 0.87125 Eigenvalues --- 0.95442 0.97813 1.121991000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.390 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.62244 -0.46826 -0.15418 Cosine: 0.952 > 0.840 Length: 1.009 GDIIS step was calculated using 3 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.03079208 RMS(Int)= 0.00054723 Iteration 2 RMS(Cart)= 0.00069059 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74664 -0.00004 0.00070 0.00028 0.00097 2.74761 R2 2.75282 -0.00003 0.00010 -0.00017 -0.00007 2.75275 R3 2.76320 0.00039 0.00125 0.00102 0.00227 2.76548 R4 2.87978 0.00010 -0.00050 -0.00015 -0.00065 2.87913 R5 2.08562 -0.00015 -0.00051 -0.00045 -0.00097 2.08465 R6 2.07265 0.00011 0.00001 0.00015 0.00016 2.07281 R7 2.28576 0.00021 0.00022 0.00030 0.00053 2.28629 R8 2.55646 -0.00039 0.00087 -0.00071 0.00016 2.55662 R9 1.84382 0.00082 -0.00024 0.00056 0.00032 1.84414 R10 2.87790 0.00003 -0.00080 0.00006 -0.00074 2.87717 R11 2.08143 0.00024 -0.00033 0.00042 0.00009 2.08153 R12 2.07238 0.00010 0.00046 0.00028 0.00073 2.07312 R13 2.28470 0.00066 0.00028 0.00043 0.00071 2.28541 R14 2.56111 -0.00008 -0.00118 -0.00085 -0.00203 2.55908 R15 1.84350 0.00079 -0.00020 0.00055 0.00035 1.84384 R16 2.90344 0.00052 -0.00198 0.00001 -0.00197 2.90147 R17 2.08059 0.00023 -0.00050 0.00010 -0.00040 2.08019 R18 2.06939 -0.00024 0.00035 -0.00053 -0.00018 2.06921 R19 2.30921 0.00012 -0.00041 -0.00018 -0.00059 2.30862 R20 2.57221 -0.00027 0.00307 0.00057 0.00364 2.57585 R21 1.90873 0.00005 0.00073 0.00005 0.00078 1.90950 R22 1.91351 -0.00015 0.00067 -0.00025 0.00043 1.91394 A1 1.97166 -0.00008 -0.00006 -0.00170 -0.00178 1.96988 A2 1.99451 0.00036 -0.00192 0.00183 -0.00011 1.99440 A3 1.96978 -0.00019 -0.00173 -0.00241 -0.00416 1.96563 A4 2.01499 -0.00004 -0.00153 0.00017 -0.00137 2.01362 A5 1.98933 0.00001 0.00165 0.00039 0.00204 1.99138 A6 1.90411 -0.00016 -0.00164 -0.00258 -0.00423 1.89988 A7 1.85956 -0.00005 0.00080 0.00047 0.00128 1.86084 A8 1.83495 0.00024 -0.00144 -0.00022 -0.00168 1.83327 A9 1.84771 0.00004 0.00227 0.00193 0.00421 1.85192 A10 2.14453 0.00027 -0.00019 -0.00006 -0.00025 2.14428 A11 1.99050 -0.00046 0.00096 -0.00012 0.00085 1.99134 A12 2.14799 0.00019 -0.00079 0.00013 -0.00067 2.14732 A13 1.84281 0.00011 -0.00136 0.00048 -0.00088 1.84193 A14 1.99279 0.00039 0.00226 0.00466 0.00691 1.99970 A15 1.99270 -0.00018 0.00065 -0.00125 -0.00060 1.99210 A16 1.88457 0.00014 -0.00088 0.00170 0.00082 1.88539 A17 1.86793 -0.00018 -0.00008 -0.00138 -0.00147 1.86646 A18 1.84814 -0.00021 -0.00135 -0.00196 -0.00332 1.84482 A19 1.86870 0.00002 -0.00094 -0.00225 -0.00320 1.86550 A20 2.16706 -0.00001 -0.00294 -0.00242 -0.00536 2.16169 A21 1.97036 -0.00028 0.00251 0.00203 0.00453 1.97489 A22 2.14474 0.00030 0.00029 0.00056 0.00085 2.14559 A23 1.84614 -0.00019 -0.00060 -0.00086 -0.00146 1.84468 A24 1.98358 0.00031 -0.00193 0.00002 -0.00191 1.98167 A25 1.98392 -0.00030 -0.00030 -0.00098 -0.00128 1.98264 A26 1.89775 0.00000 0.00063 0.00042 0.00106 1.89880 A27 1.87514 0.00019 0.00039 0.00175 0.00214 1.87728 A28 1.85087 -0.00018 0.00146 -0.00001 0.00145 1.85232 A29 1.86444 -0.00004 -0.00003 -0.00123 -0.00126 1.86318 A30 2.11020 0.00014 0.00090 0.00040 0.00130 2.11150 A31 1.99744 -0.00000 -0.00026 0.00005 -0.00021 1.99723 A32 2.17547 -0.00014 -0.00063 -0.00047 -0.00110 2.17438 A33 2.06007 0.00009 -0.00172 -0.00032 -0.00213 2.05795 A34 2.08227 -0.00008 -0.00185 -0.00145 -0.00340 2.07887 A35 2.09712 0.00008 0.00042 0.00147 0.00180 2.09892 D1 -2.72246 -0.00021 -0.00806 -0.01720 -0.02527 -2.74773 D2 1.39933 -0.00011 -0.00933 -0.01835 -0.02767 1.37166 D3 -0.66150 -0.00005 -0.01210 -0.01925 -0.03135 -0.69285 D4 1.27705 -0.00021 -0.00365 -0.01380 -0.01745 1.25959 D5 -0.88435 -0.00010 -0.00491 -0.01495 -0.01985 -0.90420 D6 -2.94518 -0.00004 -0.00769 -0.01585 -0.02353 -2.96871 D7 1.26480 -0.00024 -0.00785 -0.00185 -0.00971 1.25509 D8 -0.89232 -0.00016 -0.01017 -0.00280 -0.01298 -0.90530 D9 -2.96821 -0.00017 -0.00878 -0.00037 -0.00915 -2.97736 D10 -2.72238 0.00003 -0.01231 -0.00309 -0.01540 -2.73778 D11 1.40369 0.00011 -0.01463 -0.00404 -0.01867 1.38502 D12 -0.67221 0.00010 -0.01324 -0.00161 -0.01484 -0.68705 D13 -2.61192 0.00014 0.00603 0.00512 0.01116 -2.60077 D14 1.51909 -0.00013 0.00732 0.00352 0.01084 1.52994 D15 -0.55504 0.00011 0.00710 0.00540 0.01251 -0.54254 D16 1.38666 0.00009 0.00963 0.00817 0.01780 1.40447 D17 -0.76550 -0.00017 0.01092 0.00657 0.01749 -0.74801 D18 -2.83964 0.00006 0.01071 0.00845 0.01915 -2.82049 D19 -2.95891 -0.00002 0.02246 0.00686 0.02932 -2.92959 D20 0.20203 0.00013 0.02381 0.00923 0.03304 0.23507 D21 -0.73089 -0.00008 0.02420 0.00790 0.03209 -0.69880 D22 2.43005 0.00006 0.02555 0.01027 0.03582 2.46586 D23 1.22516 0.00004 0.02646 0.01016 0.03661 1.26177 D24 -1.89709 0.00019 0.02781 0.01253 0.04033 -1.85675 D25 3.13149 -0.00009 -0.00133 -0.00297 -0.00430 3.12719 D26 0.00929 0.00006 0.00002 -0.00060 -0.00058 0.00871 D27 -2.59957 0.00014 -0.02467 -0.03449 -0.05917 -2.65874 D28 0.58967 -0.00007 -0.02131 -0.03840 -0.05971 0.52995 D29 -0.37660 0.00004 -0.02224 -0.03385 -0.05609 -0.43269 D30 2.81264 -0.00017 -0.01888 -0.03775 -0.05664 2.75600 D31 1.61264 -0.00011 -0.02397 -0.03793 -0.06190 1.55074 D32 -1.48131 -0.00032 -0.02061 -0.04184 -0.06244 -1.54375 D33 3.08417 0.00023 -0.00348 0.00421 0.00073 3.08490 D34 -0.01047 0.00003 -0.00007 0.00046 0.00038 -0.01009 D35 -2.86534 0.00007 0.00049 -0.00470 -0.00420 -2.86955 D36 0.28883 0.00007 -0.00087 -0.00289 -0.00376 0.28507 D37 -0.65484 0.00005 -0.00098 -0.00460 -0.00559 -0.66043 D38 2.49933 0.00005 -0.00234 -0.00280 -0.00514 2.49419 D39 1.33405 0.00000 -0.00015 -0.00522 -0.00537 1.32869 D40 -1.79495 0.00000 -0.00151 -0.00341 -0.00492 -1.79988 D41 2.98305 0.00014 -0.00457 -0.00398 -0.00854 2.97451 D42 0.15411 -0.00019 0.00697 -0.00321 0.00375 0.15786 D43 -0.14541 0.00014 -0.00601 -0.00210 -0.00810 -0.15351 D44 -2.97436 -0.00019 0.00554 -0.00134 0.00419 -2.97017 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.134653 0.001800 NO RMS Displacement 0.030848 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453972 0.000000 3 C 2.516688 1.523568 0.000000 4 O 3.636766 2.405244 1.209851 0.000000 5 O 2.716544 2.415501 1.352904 2.253571 0.000000 6 C 1.456695 2.425279 3.775344 4.807854 4.068793 7 C 2.506940 3.099731 4.277963 5.245495 4.513711 8 O 3.601674 4.017038 5.266000 6.116312 5.636811 9 O 2.745657 3.291960 4.037474 5.039499 3.952944 10 C 1.463428 2.450490 3.144091 4.185230 3.132535 11 C 2.508771 3.753551 4.216927 5.332302 3.726168 12 O 3.627621 4.810316 5.235391 6.274957 4.742026 13 N 2.710495 3.985656 4.322926 5.507510 3.567517 14 H 2.154236 1.103149 2.121212 2.594738 3.224699 15 H 2.085187 1.096883 2.095625 2.752160 2.992905 16 H 3.682534 3.230232 1.868121 2.274993 0.975876 17 H 2.155830 2.693254 4.196488 5.063286 4.764951 18 H 2.077122 3.348971 4.577766 5.681423 4.637247 19 H 3.698273 4.103618 4.787711 5.691500 4.720581 20 H 2.154778 2.987277 3.909020 4.819299 4.129950 21 H 2.091186 2.510905 2.708542 3.598661 2.685806 22 H 3.718405 4.969404 5.185594 6.346815 4.274847 23 H 2.285996 3.408357 3.679817 4.873527 2.915299 6 7 8 9 10 6 C 0.000000 7 C 1.522531 0.000000 8 O 2.415024 1.209386 0.000000 9 O 2.402777 1.354206 2.253279 0.000000 10 C 2.429724 3.770824 4.819838 4.033257 0.000000 11 C 3.180625 4.314799 5.397518 4.337051 1.535392 12 O 4.180474 5.396413 6.408431 5.503399 2.404358 13 N 3.268294 3.953447 5.075982 3.613642 2.438596 14 H 2.895478 3.778147 4.521403 4.237159 2.722527 15 H 2.524523 2.655005 3.391092 2.853587 3.375451 16 H 5.037996 5.422468 6.520377 4.772974 3.991789 17 H 1.101497 2.123371 2.556162 3.276746 2.904258 18 H 1.097045 2.103711 2.880509 2.850590 2.509829 19 H 3.222094 1.871010 2.276894 0.975720 5.005837 20 H 2.628734 4.133130 5.008125 4.695105 1.100790 21 H 3.342976 4.586322 5.662009 4.696716 1.094978 22 H 4.195446 4.754407 5.828901 4.296113 3.364481 23 H 2.933582 3.352393 4.524996 2.789225 2.549214 11 12 13 14 15 11 C 0.000000 12 O 1.221670 0.000000 13 N 1.363082 2.289284 0.000000 14 H 4.216996 5.107292 4.734925 0.000000 15 H 4.563357 5.683154 4.572878 1.758266 0.000000 16 H 4.509400 5.429301 4.334411 3.922451 3.740610 17 H 3.894287 4.741048 4.236860 2.752364 2.731986 18 H 2.762509 3.605640 2.848399 3.793214 3.583017 19 H 5.269942 6.417779 4.459019 5.021065 3.484481 20 H 2.142198 2.587279 3.260463 2.888542 3.861422 21 H 2.119092 2.787180 3.002626 2.665671 3.580157 22 H 2.041698 2.536186 1.010466 5.731932 5.533294 23 H 2.055978 3.169724 1.012813 4.313570 3.849228 16 17 18 19 20 16 H 0.000000 17 H 5.705508 0.000000 18 H 5.610105 1.766006 0.000000 19 H 5.461430 3.970101 3.633570 0.000000 20 H 4.965050 2.714199 2.598205 5.636658 0.000000 21 H 3.380298 3.744334 3.577390 5.662749 1.762259 22 H 4.923304 5.170082 3.651956 5.039257 4.118891 23 H 3.719521 3.986782 2.810400 3.635119 3.510217 21 22 23 21 H 0.000000 22 H 3.837057 0.000000 23 H 3.051134 1.754496 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.028856 -0.018929 -0.463758 2 6 0 0.126132 1.395875 -0.784538 3 6 0 -0.782819 2.312710 0.024464 4 8 0 -0.973477 3.471423 -0.266693 5 8 0 -1.334323 1.724975 1.111092 6 6 0 1.218938 -0.768456 -0.843068 7 6 0 2.439644 -0.500952 0.026654 8 8 0 3.580042 -0.610968 -0.360651 9 8 0 2.123557 -0.180714 1.303921 10 6 0 -1.206928 -0.655780 -0.920793 11 6 0 -1.671773 -1.809211 -0.020270 12 8 0 -2.507990 -2.611390 -0.407216 13 7 0 -1.089064 -1.832678 1.211758 14 1 0 -0.054536 1.630222 -1.847260 15 1 0 1.144540 1.739709 -0.565961 16 1 0 -1.873290 2.417723 1.537647 17 1 0 1.531004 -0.619188 -1.888834 18 1 0 0.999047 -1.836794 -0.725547 19 1 0 2.975132 -0.085428 1.770578 20 1 0 -1.149552 -1.040726 -1.950484 21 1 0 -2.012460 0.085746 -0.905492 22 1 0 -1.459750 -2.474917 1.898170 23 1 0 -0.520314 -1.046824 1.502869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7268380 0.6854717 0.4284179 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4989770903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298604283 A.U. after 13 cycles Convg = 0.7697D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001605505 RMS 0.000300080 Step number 44 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.23D-01 RLast= 1.88D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00098 0.00171 0.00391 0.00410 0.00737 Eigenvalues --- 0.01059 0.01784 0.02091 0.02456 0.03664 Eigenvalues --- 0.03736 0.03969 0.04146 0.04401 0.05694 Eigenvalues --- 0.06165 0.06390 0.06435 0.06865 0.08523 Eigenvalues --- 0.09355 0.10297 0.11046 0.13833 0.14509 Eigenvalues --- 0.14960 0.15751 0.16288 0.16578 0.17346 Eigenvalues --- 0.20486 0.22039 0.23534 0.24307 0.25128 Eigenvalues --- 0.25315 0.25541 0.26512 0.29749 0.32180 Eigenvalues --- 0.32517 0.33631 0.34277 0.34599 0.34690 Eigenvalues --- 0.34865 0.36119 0.36335 0.36832 0.38351 Eigenvalues --- 0.39629 0.41334 0.59491 0.61623 0.64567 Eigenvalues --- 0.76710 0.76861 0.81180 0.85706 0.87096 Eigenvalues --- 0.97520 0.97871 1.112971000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.700 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.15666 -0.20075 0.04409 Cosine: 1.000 > 0.840 Length: 1.024 GDIIS step was calculated using 3 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.01167971 RMS(Int)= 0.00010069 Iteration 2 RMS(Cart)= 0.00012996 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74761 -0.00010 0.00012 -0.00047 -0.00035 2.74725 R2 2.75275 -0.00027 -0.00001 -0.00135 -0.00136 2.75140 R3 2.76548 0.00019 0.00028 -0.00009 0.00019 2.76567 R4 2.87913 0.00002 -0.00008 0.00009 0.00001 2.87914 R5 2.08465 0.00000 -0.00012 0.00009 -0.00003 2.08462 R6 2.07281 0.00006 0.00003 -0.00004 -0.00001 2.07280 R7 2.28629 -0.00016 0.00007 -0.00019 -0.00012 2.28616 R8 2.55662 -0.00047 -0.00002 0.00029 0.00027 2.55689 R9 1.84414 0.00066 0.00005 0.00053 0.00059 1.84472 R10 2.87717 0.00008 -0.00007 0.00029 0.00021 2.87738 R11 2.08153 0.00035 0.00003 0.00054 0.00058 2.08210 R12 2.07312 -0.00006 0.00009 0.00002 0.00011 2.07322 R13 2.28541 0.00021 0.00009 0.00002 0.00012 2.28553 R14 2.55908 0.00044 -0.00025 0.00004 -0.00021 2.55887 R15 1.84384 0.00073 0.00006 0.00066 0.00072 1.84456 R16 2.90147 0.00096 -0.00019 0.00127 0.00108 2.90255 R17 2.08019 0.00027 -0.00003 0.00032 0.00029 2.08049 R18 2.06921 -0.00018 -0.00006 -0.00021 -0.00027 2.06894 R19 2.30862 0.00040 -0.00007 0.00006 -0.00001 2.30861 R20 2.57585 -0.00161 0.00040 -0.00044 -0.00004 2.57581 R21 1.90950 -0.00034 0.00008 -0.00008 0.00000 1.90951 R22 1.91394 -0.00037 0.00003 -0.00009 -0.00007 1.91387 A1 1.96988 0.00011 -0.00029 0.00195 0.00166 1.97153 A2 1.99440 0.00032 0.00006 0.00231 0.00237 1.99677 A3 1.96563 -0.00027 -0.00055 -0.00001 -0.00057 1.96506 A4 2.01362 -0.00013 -0.00014 -0.00016 -0.00030 2.01332 A5 1.99138 -0.00003 0.00022 -0.00033 -0.00011 1.99127 A6 1.89988 -0.00001 -0.00055 -0.00040 -0.00095 1.89893 A7 1.86084 -0.00007 0.00015 -0.00068 -0.00054 1.86030 A8 1.83327 0.00030 -0.00017 0.00103 0.00086 1.83413 A9 1.85192 -0.00003 0.00052 0.00075 0.00127 1.85319 A10 2.14428 0.00054 -0.00002 0.00107 0.00105 2.14534 A11 1.99134 -0.00084 0.00006 -0.00138 -0.00132 1.99002 A12 2.14732 0.00030 -0.00006 0.00029 0.00024 2.14756 A13 1.84193 0.00024 -0.00006 0.00039 0.00034 1.84226 A14 1.99970 0.00010 0.00095 0.00131 0.00226 2.00195 A15 1.99210 -0.00012 -0.00014 -0.00002 -0.00016 1.99193 A16 1.88539 0.00006 0.00018 -0.00008 0.00010 1.88549 A17 1.86646 -0.00002 -0.00022 -0.00033 -0.00055 1.86591 A18 1.84482 -0.00005 -0.00044 -0.00023 -0.00067 1.84415 A19 1.86550 0.00003 -0.00043 -0.00081 -0.00124 1.86426 A20 2.16169 0.00033 -0.00066 -0.00050 -0.00116 2.16053 A21 1.97489 -0.00055 0.00056 0.00002 0.00059 1.97548 A22 2.14559 0.00022 0.00011 0.00046 0.00057 2.14617 A23 1.84468 -0.00003 -0.00019 -0.00040 -0.00060 1.84409 A24 1.98167 0.00063 -0.00018 0.00054 0.00036 1.98202 A25 1.98264 -0.00034 -0.00019 -0.00059 -0.00078 1.98186 A26 1.89880 0.00002 0.00013 0.00055 0.00068 1.89948 A27 1.87728 -0.00005 0.00030 -0.00021 0.00008 1.87736 A28 1.85232 -0.00033 0.00017 -0.00027 -0.00011 1.85221 A29 1.86318 0.00004 -0.00020 -0.00003 -0.00023 1.86295 A30 2.11150 -0.00001 0.00013 0.00050 0.00063 2.11212 A31 1.99723 -0.00006 0.00002 -0.00077 -0.00075 1.99648 A32 2.17438 0.00006 -0.00015 0.00028 0.00012 2.17450 A33 2.05795 0.00021 -0.00025 0.00215 0.00189 2.05983 A34 2.07887 -0.00002 -0.00044 0.00051 0.00006 2.07893 A35 2.09892 -0.00011 0.00022 0.00076 0.00096 2.09988 D1 -2.74773 -0.00029 -0.00349 0.00086 -0.00263 -2.75036 D2 1.37166 -0.00005 -0.00376 0.00225 -0.00152 1.37014 D3 -0.69285 0.00000 -0.00418 0.00178 -0.00239 -0.69524 D4 1.25959 -0.00029 -0.00247 -0.00314 -0.00562 1.25398 D5 -0.90420 -0.00006 -0.00275 -0.00176 -0.00451 -0.90871 D6 -2.96871 0.00000 -0.00316 -0.00222 -0.00538 -2.97409 D7 1.25509 -0.00016 -0.00103 -0.00427 -0.00530 1.24979 D8 -0.90530 -0.00012 -0.00140 -0.00490 -0.00630 -0.91160 D9 -2.97736 -0.00012 -0.00089 -0.00382 -0.00471 -2.98207 D10 -2.73778 0.00013 -0.00172 0.00081 -0.00092 -2.73869 D11 1.38502 0.00018 -0.00210 0.00018 -0.00192 1.38310 D12 -0.68705 0.00017 -0.00159 0.00126 -0.00032 -0.68737 D13 -2.60077 0.00011 0.00136 0.00292 0.00428 -2.59649 D14 1.52994 -0.00005 0.00126 0.00325 0.00451 1.53444 D15 -0.54254 0.00010 0.00154 0.00328 0.00482 -0.53771 D16 1.40447 -0.00007 0.00224 -0.00203 0.00021 1.40468 D17 -0.74801 -0.00024 0.00214 -0.00170 0.00044 -0.74757 D18 -2.82049 -0.00008 0.00242 -0.00167 0.00076 -2.81973 D19 -2.92959 0.00007 0.00345 0.00444 0.00789 -2.92170 D20 0.23507 0.00019 0.00397 0.00520 0.00918 0.24425 D21 -0.69880 -0.00012 0.00377 0.00331 0.00707 -0.69173 D22 2.46586 0.00000 0.00429 0.00407 0.00836 2.47422 D23 1.26177 -0.00005 0.00433 0.00431 0.00865 1.27042 D24 -1.85675 0.00007 0.00486 0.00508 0.00993 -1.84682 D25 3.12719 -0.00006 -0.00063 0.00010 -0.00053 3.12666 D26 0.00871 0.00006 -0.00010 0.00085 0.00075 0.00946 D27 -2.65874 0.00010 -0.00753 -0.01748 -0.02501 -2.68376 D28 0.52995 -0.00005 -0.00789 -0.01712 -0.02501 0.50494 D29 -0.43269 -0.00001 -0.00720 -0.01682 -0.02402 -0.45671 D30 2.75600 -0.00015 -0.00755 -0.01646 -0.02401 2.73199 D31 1.55074 -0.00000 -0.00800 -0.01798 -0.02598 1.52476 D32 -1.54375 -0.00015 -0.00835 -0.01762 -0.02597 -1.56972 D33 3.08490 0.00021 0.00032 0.00180 0.00212 3.08702 D34 -0.01009 0.00006 -0.00000 0.00218 0.00218 -0.00791 D35 -2.86955 0.00016 -0.00076 0.01018 0.00942 -2.86013 D36 0.28507 0.00012 -0.00059 0.01010 0.00951 0.29458 D37 -0.66043 0.00013 -0.00091 0.00963 0.00872 -0.65171 D38 2.49419 0.00008 -0.00075 0.00956 0.00881 2.50300 D39 1.32869 -0.00001 -0.00092 0.00937 0.00845 1.33714 D40 -1.79988 -0.00005 -0.00076 0.00929 0.00853 -1.79134 D41 2.97451 0.00022 -0.00126 0.00735 0.00610 2.98061 D42 0.15786 -0.00002 0.00027 -0.00415 -0.00388 0.15398 D43 -0.15351 0.00017 -0.00109 0.00727 0.00618 -0.14733 D44 -2.97017 -0.00007 0.00044 -0.00423 -0.00380 -2.97396 Item Value Threshold Converged? Maximum Force 0.001606 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.055263 0.001800 NO RMS Displacement 0.011687 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453784 0.000000 3 C 2.516297 1.523575 0.000000 4 O 3.636121 2.405874 1.209786 0.000000 5 O 2.715807 2.414597 1.353047 2.253786 0.000000 6 C 1.455976 2.425856 3.775818 4.809447 4.066754 7 C 2.508252 3.099923 4.281085 5.250970 4.513722 8 O 3.606415 4.030605 5.283302 6.140027 5.645968 9 O 2.741418 3.271049 4.018915 5.019828 3.938091 10 C 1.463528 2.452290 3.142888 4.182000 3.132634 11 C 2.509632 3.754363 4.213995 5.327313 3.723112 12 O 3.627615 4.812682 5.236133 6.273508 4.744373 13 N 2.712301 3.982966 4.313198 5.496171 3.553350 14 H 2.153984 1.103134 2.120797 2.593272 3.225867 15 H 2.084335 1.096878 2.096291 2.756875 2.988538 16 H 3.681856 3.230084 1.868695 2.275727 0.976186 17 H 2.155322 2.696736 4.199482 5.067714 4.765342 18 H 2.076615 3.349608 4.577051 5.681426 4.633723 19 H 3.696089 4.087531 4.774445 5.677499 4.709752 20 H 2.154453 2.990801 3.909583 4.817951 4.131485 21 H 2.091659 2.512958 2.707712 3.594112 2.689312 22 H 3.720190 4.967645 5.178328 6.337716 4.264105 23 H 2.288517 3.403573 3.666786 4.859621 2.895475 6 7 8 9 10 6 C 0.000000 7 C 1.522644 0.000000 8 O 2.414445 1.209448 0.000000 9 O 2.403246 1.354096 2.253585 0.000000 10 C 2.428750 3.771575 4.819739 4.035413 0.000000 11 C 3.180572 4.316564 5.392152 4.350142 1.535964 12 O 4.176266 5.393695 6.395539 5.515710 2.405286 13 N 3.274639 3.962425 5.077451 3.636223 2.438484 14 H 2.895561 3.775953 4.532933 4.215199 2.726593 15 H 2.525748 2.653950 3.409923 2.821233 3.376570 16 H 5.036636 5.424181 6.532765 4.758837 3.990332 17 H 1.101801 2.123272 2.558995 3.273277 2.902368 18 H 1.097102 2.103337 2.869814 2.862545 2.508785 19 H 3.222546 1.870782 2.276907 0.976099 5.008233 20 H 2.626942 4.132038 5.005034 4.696355 1.100946 21 H 3.342176 4.587915 5.665880 4.695606 1.094837 22 H 4.199115 4.760529 5.824864 4.320422 3.365546 23 H 2.943364 3.366724 4.534972 2.813605 2.548355 11 12 13 14 15 11 C 0.000000 12 O 1.221665 0.000000 13 N 1.363060 2.289334 0.000000 14 H 4.220770 5.113135 4.735117 0.000000 15 H 4.562477 5.683183 4.568665 1.759087 0.000000 16 H 4.503996 5.429775 4.317116 3.923929 3.738218 17 H 3.893183 4.734903 4.242625 2.754576 2.739197 18 H 2.762027 3.599221 2.857146 3.794927 3.583465 19 H 5.281327 6.428008 4.479313 5.002259 3.458161 20 H 2.142874 2.586308 3.262732 2.895196 3.865157 21 H 2.119406 2.791227 2.998742 2.669534 3.581685 22 H 2.042802 2.537669 1.010467 5.733156 5.528789 23 H 2.055964 3.169924 1.012778 4.310954 3.843487 16 17 18 19 20 16 H 0.000000 17 H 5.706739 0.000000 18 H 5.606623 1.765483 0.000000 19 H 5.451515 3.967332 3.642502 0.000000 20 H 4.965323 2.710658 2.596450 5.637684 0.000000 21 H 3.381314 3.742532 3.576396 5.663071 1.762120 22 H 4.909008 5.173321 3.656625 5.061289 4.121165 23 H 3.697486 3.995650 2.822807 3.657473 3.512012 21 22 23 21 H 0.000000 22 H 3.836423 0.000000 23 H 3.045321 1.754951 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030630 -0.019764 -0.464802 2 6 0 0.107009 1.396181 -0.785357 3 6 0 -0.821565 2.298046 0.018180 4 8 0 -1.036318 3.451259 -0.277728 5 8 0 -1.360245 1.703237 1.107567 6 6 0 1.231920 -0.752419 -0.838950 7 6 0 2.449400 -0.463904 0.028774 8 8 0 3.590860 -0.584029 -0.352546 9 8 0 2.129232 -0.112353 1.296638 10 6 0 -1.194292 -0.677916 -0.921217 11 6 0 -1.643411 -1.834888 -0.016289 12 8 0 -2.459017 -2.657488 -0.404335 13 7 0 -1.071328 -1.836534 1.220905 14 1 0 -0.072170 1.627373 -1.849007 15 1 0 1.118759 1.755406 -0.560719 16 1 0 -1.914169 2.386091 1.531616 17 1 0 1.542126 -0.604306 -1.885755 18 1 0 1.028280 -1.823515 -0.716815 19 1 0 2.979951 -0.004129 1.762829 20 1 0 -1.128077 -1.066544 -1.949160 21 1 0 -2.011553 0.050548 -0.911546 22 1 0 -1.429562 -2.484365 1.908675 23 1 0 -0.519179 -1.038076 1.509549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7273862 0.6851287 0.4283279 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.5272957431 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -720.298626603 A.U. after 12 cycles Convg = 0.3420D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001738668 RMS 0.000251713 Step number 45 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 7.12D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00073 0.00171 0.00379 0.00405 0.00815 Eigenvalues --- 0.00994 0.01678 0.02061 0.02422 0.03653 Eigenvalues --- 0.03707 0.03964 0.04084 0.04390 0.05702 Eigenvalues --- 0.05985 0.06342 0.06404 0.06689 0.08533 Eigenvalues --- 0.09393 0.10312 0.11019 0.13823 0.14489 Eigenvalues --- 0.15052 0.15618 0.16184 0.16681 0.17313 Eigenvalues --- 0.20529 0.21895 0.23542 0.23952 0.24407 Eigenvalues --- 0.25197 0.25822 0.26286 0.29756 0.31476 Eigenvalues --- 0.32259 0.33742 0.34333 0.34415 0.34696 Eigenvalues --- 0.34896 0.35585 0.36362 0.37006 0.38116 Eigenvalues --- 0.39327 0.41344 0.59396 0.61393 0.64791 Eigenvalues --- 0.68996 0.76724 0.80095 0.82107 0.87752 Eigenvalues --- 0.94935 0.97825 1.137021000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.057 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.19688 -0.81365 -0.95722 0.34919 0.23286 DIIS coeff's: -0.00807 Cosine: 0.922 > 0.620 Length: 1.176 GDIIS step was calculated using 6 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.01560053 RMS(Int)= 0.00018042 Iteration 2 RMS(Cart)= 0.00027069 RMS(Int)= 0.00000769 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000769 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74725 -0.00012 -0.00079 -0.00030 -0.00109 2.74616 R2 2.75140 -0.00004 -0.00180 -0.00007 -0.00187 2.74952 R3 2.76567 0.00001 -0.00018 0.00036 0.00018 2.76585 R4 2.87914 0.00002 0.00031 -0.00002 0.00029 2.87943 R5 2.08462 0.00002 0.00011 0.00029 0.00040 2.08502 R6 2.07280 -0.00000 0.00001 -0.00018 -0.00017 2.07263 R7 2.28616 -0.00016 -0.00016 -0.00017 -0.00033 2.28584 R8 2.55689 -0.00047 -0.00053 0.00010 -0.00042 2.55646 R9 1.84472 0.00037 0.00113 -0.00013 0.00100 1.84572 R10 2.87738 0.00008 0.00082 -0.00028 0.00053 2.87791 R11 2.08210 0.00028 0.00107 0.00037 0.00144 2.08354 R12 2.07322 -0.00009 -0.00006 -0.00012 -0.00018 2.07304 R13 2.28553 0.00005 0.00013 -0.00008 0.00005 2.28558 R14 2.55887 0.00050 0.00015 0.00030 0.00045 2.55932 R15 1.84456 0.00042 0.00125 0.00001 0.00127 1.84582 R16 2.90255 0.00065 0.00250 0.00008 0.00259 2.90514 R17 2.08049 0.00014 0.00065 -0.00010 0.00056 2.08104 R18 2.06894 -0.00005 -0.00068 0.00013 -0.00054 2.06840 R19 2.30861 0.00034 0.00018 0.00024 0.00042 2.30903 R20 2.57581 -0.00174 -0.00183 -0.00123 -0.00305 2.57276 R21 1.90951 -0.00039 -0.00044 -0.00023 -0.00068 1.90883 R22 1.91387 -0.00039 -0.00059 -0.00018 -0.00077 1.91310 A1 1.97153 0.00015 0.00144 0.00130 0.00274 1.97428 A2 1.99677 0.00007 0.00492 -0.00059 0.00434 2.00110 A3 1.96506 -0.00011 -0.00046 0.00050 0.00003 1.96508 A4 2.01332 -0.00015 0.00074 -0.00025 0.00049 2.01382 A5 1.99127 -0.00001 -0.00098 0.00057 -0.00041 1.99086 A6 1.89893 0.00006 -0.00125 -0.00034 -0.00157 1.89736 A7 1.86030 -0.00003 -0.00092 0.00028 -0.00065 1.85965 A8 1.83413 0.00020 0.00175 -0.00032 0.00144 1.83557 A9 1.85319 -0.00005 0.00091 0.00002 0.00092 1.85411 A10 2.14534 0.00039 0.00129 0.00058 0.00186 2.14720 A11 1.99002 -0.00057 -0.00214 -0.00008 -0.00221 1.98781 A12 2.14756 0.00018 0.00081 -0.00049 0.00032 2.14788 A13 1.84226 0.00019 0.00142 0.00023 0.00165 1.84391 A14 2.00195 0.00013 0.00304 0.00109 0.00413 2.00608 A15 1.99193 -0.00012 -0.00103 0.00001 -0.00101 1.99092 A16 1.88549 0.00009 0.00134 0.00020 0.00153 1.88701 A17 1.86591 -0.00003 -0.00115 -0.00053 -0.00167 1.86424 A18 1.84415 -0.00009 -0.00068 -0.00031 -0.00100 1.84315 A19 1.86426 0.00002 -0.00183 -0.00060 -0.00243 1.86183 A20 2.16053 0.00028 -0.00050 -0.00057 -0.00107 2.15946 A21 1.97548 -0.00033 -0.00011 0.00088 0.00077 1.97625 A22 2.14617 0.00006 0.00073 -0.00026 0.00047 2.14664 A23 1.84409 0.00003 -0.00065 0.00009 -0.00057 1.84352 A24 1.98202 0.00039 0.00164 -0.00064 0.00100 1.98302 A25 1.98186 -0.00015 -0.00103 0.00054 -0.00049 1.98137 A26 1.89948 -0.00004 0.00057 0.00029 0.00086 1.90034 A27 1.87736 -0.00007 0.00062 -0.00017 0.00045 1.87781 A28 1.85221 -0.00018 -0.00125 -0.00014 -0.00139 1.85082 A29 1.86295 0.00002 -0.00072 0.00013 -0.00059 1.86235 A30 2.11212 -0.00005 0.00050 -0.00059 -0.00009 2.11204 A31 1.99648 -0.00011 -0.00102 -0.00032 -0.00134 1.99514 A32 2.17450 0.00015 0.00050 0.00092 0.00142 2.17592 A33 2.05983 0.00011 0.00325 -0.00073 0.00255 2.06238 A34 2.07893 0.00005 0.00070 -0.00005 0.00069 2.07962 A35 2.09988 -0.00009 0.00164 -0.00136 0.00032 2.10020 D1 -2.75036 -0.00021 -0.00479 -0.00742 -0.01219 -2.76255 D2 1.37014 -0.00004 -0.00327 -0.00809 -0.01135 1.35879 D3 -0.69524 -0.00001 -0.00293 -0.00823 -0.01116 -0.70640 D4 1.25398 -0.00025 -0.01020 -0.00883 -0.01903 1.23495 D5 -0.90871 -0.00008 -0.00868 -0.00950 -0.01819 -0.92690 D6 -2.97409 -0.00005 -0.00834 -0.00964 -0.01800 -2.99209 D7 1.24979 -0.00006 -0.00220 -0.00089 -0.00309 1.24670 D8 -0.91160 -0.00002 -0.00233 -0.00109 -0.00341 -0.91500 D9 -2.98207 -0.00003 -0.00032 -0.00047 -0.00078 -2.98285 D10 -2.73869 0.00007 0.00579 -0.00006 0.00573 -2.73297 D11 1.38310 0.00010 0.00567 -0.00026 0.00541 1.38851 D12 -0.68737 0.00009 0.00768 0.00036 0.00804 -0.67933 D13 -2.59649 0.00006 0.00355 -0.00141 0.00213 -2.59435 D14 1.53444 -0.00004 0.00221 -0.00109 0.00111 1.53556 D15 -0.53771 0.00005 0.00337 -0.00178 0.00159 -0.53613 D16 1.40468 -0.00011 -0.00278 -0.00321 -0.00598 1.39870 D17 -0.74757 -0.00020 -0.00412 -0.00289 -0.00700 -0.75458 D18 -2.81973 -0.00012 -0.00296 -0.00358 -0.00653 -2.82626 D19 -2.92170 0.00007 -0.00287 0.01898 0.01611 -2.90560 D20 0.24425 0.00016 -0.00132 0.01854 0.01722 0.26147 D21 -0.69173 -0.00007 -0.00440 0.01978 0.01538 -0.67634 D22 2.47422 0.00002 -0.00285 0.01935 0.01650 2.49072 D23 1.27042 -0.00005 -0.00300 0.01977 0.01677 1.28719 D24 -1.84682 0.00004 -0.00146 0.01934 0.01789 -1.82893 D25 3.12666 -0.00006 -0.00076 -0.00022 -0.00099 3.12567 D26 0.00946 0.00003 0.00077 -0.00067 0.00010 0.00956 D27 -2.68376 0.00013 -0.02996 -0.00182 -0.03178 -2.71554 D28 0.50494 -0.00004 -0.03293 -0.00298 -0.03590 0.46904 D29 -0.45671 0.00004 -0.03000 -0.00143 -0.03144 -0.48814 D30 2.73199 -0.00013 -0.03297 -0.00259 -0.03556 2.69643 D31 1.52476 0.00001 -0.03288 -0.00249 -0.03537 1.48939 D32 -1.56972 -0.00016 -0.03585 -0.00364 -0.03949 -1.60922 D33 3.08702 0.00018 0.00619 0.00168 0.00787 3.09490 D34 -0.00791 0.00001 0.00330 0.00054 0.00383 -0.00407 D35 -2.86013 0.00005 0.00932 0.00489 0.01421 -2.84592 D36 0.29458 0.00003 0.01079 0.00407 0.01486 0.30945 D37 -0.65171 0.00008 0.00963 0.00500 0.01463 -0.63707 D38 2.50300 0.00007 0.01111 0.00418 0.01529 2.51829 D39 1.33714 -0.00001 0.00850 0.00500 0.01350 1.35063 D40 -1.79134 -0.00003 0.00998 0.00418 0.01415 -1.77719 D41 2.98061 0.00012 0.00972 -0.00417 0.00555 2.98616 D42 0.15398 -0.00007 -0.01038 0.00341 -0.00696 0.14701 D43 -0.14733 0.00011 0.01126 -0.00501 0.00625 -0.14108 D44 -2.97396 -0.00009 -0.00884 0.00257 -0.00627 -2.98023 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.085214 0.001800 NO RMS Displacement 0.015619 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453207 0.000000 3 C 2.516337 1.523728 0.000000 4 O 3.635209 2.407062 1.209612 0.000000 5 O 2.716080 2.412818 1.352822 2.253632 0.000000 6 C 1.454985 2.426749 3.778660 4.813163 4.067690 7 C 2.510972 3.103940 4.294567 5.269014 4.523584 8 O 3.613064 4.051130 5.314120 6.181084 5.666634 9 O 2.737260 3.247326 4.007257 5.009004 3.932778 10 C 1.463624 2.455305 3.136758 4.172261 3.126177 11 C 2.511688 3.757520 4.211369 5.321230 3.719781 12 O 3.627985 4.817299 5.236317 6.269481 4.745880 13 N 2.715409 3.981276 4.306449 5.487348 3.543383 14 H 2.153358 1.103345 2.120591 2.590462 3.228425 15 H 2.082625 1.096787 2.097470 2.765721 2.980326 16 H 3.682220 3.230148 1.870000 2.277411 0.976713 17 H 2.154358 2.699202 4.201813 5.070369 4.766279 18 H 2.076803 3.350585 4.578644 5.682631 4.634545 19 H 3.694303 4.069246 4.769654 5.674949 4.709937 20 H 2.154431 2.994468 3.901537 4.804578 4.124023 21 H 2.092148 2.518143 2.698785 3.580521 2.678638 22 H 3.722784 4.966634 5.174734 6.332178 4.258712 23 H 2.292615 3.399588 3.658916 4.851069 2.882808 6 7 8 9 10 6 C 0.000000 7 C 1.522926 0.000000 8 O 2.414043 1.209476 0.000000 9 O 2.404291 1.354335 2.254108 0.000000 10 C 2.428027 3.772305 4.819823 4.037006 0.000000 11 C 3.178390 4.313720 5.379739 4.362424 1.537333 12 O 4.168385 5.384632 6.372741 5.526899 2.406644 13 N 3.279278 3.966489 5.070948 3.659120 2.437293 14 H 2.891542 3.771488 4.544598 4.186091 2.737548 15 H 2.530159 2.658608 3.440726 2.780467 3.378834 16 H 5.038754 5.438015 6.559716 4.757044 3.980721 17 H 1.102562 2.122807 2.562736 3.267928 2.903807 18 H 1.097007 2.102745 2.855405 2.880822 2.506556 19 H 3.223880 1.871083 2.277241 0.976768 5.010337 20 H 2.628611 4.134350 5.005993 4.700088 1.101241 21 H 3.342371 4.590358 5.672185 4.691850 1.094551 22 H 4.199877 4.759290 5.809126 4.343809 3.365654 23 H 2.952207 3.377829 4.539660 2.838642 2.545956 11 12 13 14 15 11 C 0.000000 12 O 1.221885 0.000000 13 N 1.361444 2.288923 0.000000 14 H 4.232075 5.126997 4.739784 0.000000 15 H 4.561028 5.683232 4.560535 1.759791 0.000000 16 H 4.496575 5.427147 4.303365 3.927594 3.734035 17 H 3.893304 4.728512 4.248865 2.749421 2.750757 18 H 2.758295 3.586533 2.866360 3.792710 3.586749 19 H 5.291613 6.436716 4.499533 4.975889 3.424353 20 H 2.144622 2.584489 3.265658 2.905377 3.872988 21 H 2.119329 2.796393 2.990419 2.687995 3.584932 22 H 2.042574 2.539408 1.010110 5.739067 5.519163 23 H 2.054573 3.169599 1.012369 4.311623 3.832535 16 17 18 19 20 16 H 0.000000 17 H 5.708724 0.000000 18 H 5.607457 1.764424 0.000000 19 H 5.456424 3.962762 3.657813 0.000000 20 H 4.953826 2.714159 2.595805 5.641735 0.000000 21 H 3.365790 3.745789 3.574334 5.661072 1.761738 22 H 4.899852 5.176005 3.660570 5.081691 4.124105 23 H 3.682670 4.004750 2.837596 3.680189 3.514167 21 22 23 21 H 0.000000 22 H 3.831575 0.000000 23 H 3.034315 1.754445 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.034467 -0.014543 -0.465125 2 6 0 0.018247 1.404149 -0.779544 3 6 0 -0.981520 2.237401 0.012859 4 8 0 -1.283585 3.368785 -0.290271 5 8 0 -1.476712 1.608247 1.103308 6 6 0 1.280194 -0.667879 -0.837007 7 6 0 2.478831 -0.306020 0.029960 8 8 0 3.626378 -0.385574 -0.343722 9 8 0 2.136468 0.066117 1.286354 10 6 0 -1.144977 -0.753715 -0.917601 11 6 0 -1.513144 -1.940204 -0.012014 12 8 0 -2.261542 -2.822905 -0.404112 13 7 0 -0.952832 -1.893978 1.227923 14 1 0 -0.161686 1.626844 -1.845096 15 1 0 1.000385 1.829054 -0.539123 16 1 0 -2.084334 2.247467 1.523025 17 1 0 1.581396 -0.499058 -1.884108 18 1 0 1.146347 -1.750228 -0.718562 19 1 0 2.979781 0.228787 1.751582 20 1 0 -1.056349 -1.135484 -1.946741 21 1 0 -2.009940 -0.083119 -0.904192 22 1 0 -1.260737 -2.566687 1.915658 23 1 0 -0.460146 -1.057684 1.515607 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7277246 0.6846541 0.4277998 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4830537491 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298669481 A.U. after 13 cycles Convg = 0.5362D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000628495 RMS 0.000114752 Step number 46 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.03D+00 RLast= 1.11D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00089 0.00171 0.00357 0.00428 0.00720 Eigenvalues --- 0.01016 0.01572 0.02139 0.02479 0.03653 Eigenvalues --- 0.03700 0.03952 0.04058 0.04423 0.05693 Eigenvalues --- 0.05833 0.06306 0.06392 0.06671 0.08532 Eigenvalues --- 0.09382 0.10362 0.11135 0.14186 0.14495 Eigenvalues --- 0.15187 0.15449 0.16207 0.16703 0.17267 Eigenvalues --- 0.20583 0.21703 0.23141 0.23626 0.24415 Eigenvalues --- 0.25227 0.25838 0.26418 0.29832 0.31169 Eigenvalues --- 0.32325 0.33789 0.34302 0.34419 0.34694 Eigenvalues --- 0.34877 0.35293 0.36408 0.37169 0.38238 Eigenvalues --- 0.39306 0.42217 0.58438 0.60612 0.63051 Eigenvalues --- 0.65517 0.76727 0.78749 0.81930 0.87848 Eigenvalues --- 0.94632 0.97839 1.137821000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.277 < 0.560 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90639 0.43234 -0.30503 -0.22898 0.17162 DIIS coeff's: 0.02366 Cosine: 0.963 > 0.620 Length: 0.918 GDIIS step was calculated using 6 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.00473235 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74616 -0.00004 -0.00018 -0.00034 -0.00051 2.74565 R2 2.74952 0.00016 -0.00030 0.00027 -0.00003 2.74949 R3 2.76585 -0.00032 -0.00023 -0.00031 -0.00055 2.76530 R4 2.87943 -0.00009 0.00009 0.00001 0.00010 2.87952 R5 2.08502 -0.00003 0.00007 -0.00006 0.00001 2.08503 R6 2.07263 0.00003 0.00002 0.00014 0.00016 2.07279 R7 2.28584 -0.00002 -0.00006 -0.00006 -0.00012 2.28571 R8 2.55646 -0.00013 -0.00010 0.00018 0.00009 2.55655 R9 1.84572 -0.00013 0.00016 -0.00001 0.00015 1.84587 R10 2.87791 -0.00001 0.00021 -0.00002 0.00019 2.87810 R11 2.08354 -0.00002 0.00015 0.00009 0.00024 2.08378 R12 2.07304 -0.00005 -0.00005 -0.00011 -0.00016 2.07288 R13 2.28558 -0.00017 -0.00002 -0.00008 -0.00010 2.28547 R14 2.55932 0.00033 0.00016 0.00032 0.00048 2.55980 R15 1.84582 -0.00015 0.00017 0.00002 0.00020 1.84602 R16 2.90514 -0.00003 0.00063 0.00003 0.00066 2.90580 R17 2.08104 -0.00008 0.00019 -0.00010 0.00009 2.08113 R18 2.06840 0.00017 -0.00016 0.00024 0.00008 2.06848 R19 2.30903 0.00003 0.00005 0.00002 0.00008 2.30911 R20 2.57276 -0.00063 -0.00046 -0.00044 -0.00090 2.57186 R21 1.90883 -0.00009 -0.00012 0.00002 -0.00010 1.90873 R22 1.91310 -0.00006 -0.00013 0.00004 -0.00009 1.91301 A1 1.97428 0.00006 0.00023 -0.00004 0.00019 1.97447 A2 2.00110 -0.00022 0.00087 -0.00064 0.00023 2.00133 A3 1.96508 0.00013 0.00015 0.00062 0.00076 1.96585 A4 2.01382 -0.00019 0.00021 -0.00054 -0.00033 2.01348 A5 1.99086 0.00002 -0.00040 0.00008 -0.00033 1.99053 A6 1.89736 0.00019 0.00020 0.00037 0.00058 1.89793 A7 1.85965 0.00006 -0.00033 0.00044 0.00011 1.85976 A8 1.83557 -0.00002 0.00054 -0.00042 0.00012 1.83570 A9 1.85411 -0.00005 -0.00018 0.00008 -0.00011 1.85400 A10 2.14720 0.00008 0.00025 0.00033 0.00058 2.14778 A11 1.98781 -0.00015 -0.00051 -0.00034 -0.00085 1.98696 A12 2.14788 0.00008 0.00026 -0.00006 0.00020 2.14808 A13 1.84391 -0.00004 0.00032 -0.00021 0.00011 1.84402 A14 2.00608 -0.00013 -0.00004 -0.00016 -0.00020 2.00588 A15 1.99092 0.00001 -0.00018 -0.00006 -0.00024 1.99068 A16 1.88701 0.00010 0.00016 0.00059 0.00075 1.88777 A17 1.86424 0.00005 -0.00005 -0.00030 -0.00035 1.86389 A18 1.84315 -0.00002 0.00014 -0.00008 0.00006 1.84321 A19 1.86183 -0.00000 -0.00001 0.00002 0.00001 1.86184 A20 2.15946 0.00019 0.00038 0.00014 0.00052 2.15997 A21 1.97625 -0.00012 -0.00043 -0.00002 -0.00045 1.97580 A22 2.14664 -0.00007 0.00009 -0.00012 -0.00003 2.14661 A23 1.84352 0.00005 -0.00003 -0.00000 -0.00003 1.84349 A24 1.98302 -0.00011 0.00052 -0.00057 -0.00005 1.98297 A25 1.98137 0.00015 -0.00020 0.00066 0.00046 1.98183 A26 1.90034 -0.00011 0.00000 -0.00035 -0.00036 1.89998 A27 1.87781 -0.00007 -0.00009 0.00013 0.00005 1.87786 A28 1.85082 0.00014 -0.00022 0.00008 -0.00014 1.85069 A29 1.86235 0.00000 -0.00006 0.00006 -0.00000 1.86235 A30 2.11204 0.00002 -0.00005 -0.00002 -0.00007 2.11197 A31 1.99514 -0.00001 0.00003 -0.00010 -0.00008 1.99507 A32 2.17592 -0.00001 0.00001 0.00011 0.00012 2.17604 A33 2.06238 0.00003 0.00078 0.00051 0.00127 2.06365 A34 2.07962 0.00007 0.00034 0.00069 0.00100 2.08062 A35 2.10020 -0.00004 0.00015 -0.00012 0.00001 2.10021 D1 -2.76255 -0.00001 0.00171 -0.00099 0.00072 -2.76183 D2 1.35879 0.00006 0.00234 -0.00121 0.00114 1.35993 D3 -0.70640 -0.00002 0.00269 -0.00161 0.00108 -0.70532 D4 1.23495 -0.00005 0.00045 -0.00125 -0.00080 1.23414 D5 -0.92690 0.00001 0.00108 -0.00146 -0.00039 -0.92729 D6 -2.99209 -0.00006 0.00143 -0.00187 -0.00045 -2.99254 D7 1.24670 0.00011 0.00048 0.00203 0.00251 1.24921 D8 -0.91500 0.00014 0.00073 0.00263 0.00337 -0.91164 D9 -2.98285 0.00008 0.00074 0.00224 0.00298 -2.97986 D10 -2.73297 -0.00002 0.00208 0.00166 0.00375 -2.72922 D11 1.38851 0.00001 0.00233 0.00227 0.00460 1.39311 D12 -0.67933 -0.00005 0.00234 0.00188 0.00422 -0.67511 D13 -2.59435 -0.00008 -0.00018 -0.00324 -0.00342 -2.59778 D14 1.53556 -0.00002 -0.00033 -0.00349 -0.00382 1.53174 D15 -0.53613 -0.00004 -0.00013 -0.00373 -0.00387 -0.53999 D16 1.39870 -0.00009 -0.00148 -0.00318 -0.00467 1.39403 D17 -0.75458 -0.00003 -0.00163 -0.00343 -0.00506 -0.75964 D18 -2.82626 -0.00005 -0.00143 -0.00367 -0.00511 -2.83137 D19 -2.90560 0.00004 -0.00388 0.00938 0.00550 -2.90009 D20 0.26147 0.00017 -0.00377 0.01217 0.00840 0.26986 D21 -0.67634 -0.00003 -0.00453 0.00944 0.00491 -0.67143 D22 2.49072 0.00011 -0.00442 0.01223 0.00781 2.49853 D23 1.28719 -0.00007 -0.00464 0.00953 0.00489 1.29208 D24 -1.82893 0.00006 -0.00453 0.01231 0.00778 -1.82115 D25 3.12567 -0.00009 0.00008 -0.00178 -0.00170 3.12397 D26 0.00956 0.00005 0.00019 0.00100 0.00119 0.01075 D27 -2.71554 0.00003 0.00022 -0.00408 -0.00385 -2.71939 D28 0.46904 0.00003 -0.00053 -0.00428 -0.00480 0.46424 D29 -0.48814 -0.00001 -0.00008 -0.00452 -0.00461 -0.49275 D30 2.69643 -0.00001 -0.00083 -0.00472 -0.00556 2.69088 D31 1.48939 -0.00000 -0.00005 -0.00467 -0.00472 1.48468 D32 -1.60922 -0.00000 -0.00080 -0.00487 -0.00567 -1.61488 D33 3.09490 -0.00001 0.00101 0.00019 0.00120 3.09610 D34 -0.00407 -0.00002 0.00027 -0.00002 0.00024 -0.00383 D35 -2.84592 -0.00009 0.00142 0.00184 0.00327 -2.84265 D36 0.30945 -0.00006 0.00182 0.00275 0.00457 0.31402 D37 -0.63707 -0.00002 0.00147 0.00239 0.00387 -0.63321 D38 2.51829 0.00001 0.00188 0.00330 0.00518 2.52347 D39 1.35063 0.00001 0.00127 0.00256 0.00382 1.35446 D40 -1.77719 0.00005 0.00167 0.00346 0.00513 -1.77205 D41 2.98616 0.00006 0.00214 0.00156 0.00370 2.98986 D42 0.14701 -0.00014 -0.00232 -0.00230 -0.00463 0.14239 D43 -0.14108 0.00009 0.00256 0.00250 0.00506 -0.13602 D44 -2.98023 -0.00011 -0.00190 -0.00136 -0.00326 -2.98349 Item Value Threshold Converged? Maximum Force 0.000628 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.018093 0.001800 NO RMS Displacement 0.004733 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452935 0.000000 3 C 2.515889 1.523778 0.000000 4 O 3.634474 2.407428 1.209547 0.000000 5 O 2.715866 2.412231 1.352868 2.253737 0.000000 6 C 1.454968 2.426660 3.778300 4.813450 4.065525 7 C 2.510887 3.105232 4.294789 5.271948 4.517360 8 O 3.613723 4.054229 5.316066 6.186689 5.660920 9 O 2.735370 3.245429 4.003683 5.008393 3.921067 10 C 1.463335 2.455013 3.135829 4.169273 3.129638 11 C 2.511705 3.758357 4.213230 5.321263 3.726464 12 O 3.627603 4.817965 5.238752 6.269610 4.754876 13 N 2.716140 3.982435 4.308125 5.488163 3.546753 14 H 2.152900 1.103350 2.120722 2.589858 3.229999 15 H 2.082871 1.096873 2.097668 2.768120 2.976631 16 H 3.681875 3.229894 1.870172 2.277744 0.976792 17 H 2.154276 2.697734 4.200491 5.069255 4.764483 18 H 2.077276 3.350525 4.578783 5.682634 4.634489 19 H 3.692761 4.068056 4.766445 5.675429 4.697006 20 H 2.154527 2.992872 3.898711 4.798766 4.126556 21 H 2.091668 2.518709 2.697228 3.576477 2.682151 22 H 3.723366 4.968540 5.178777 6.335693 4.265298 23 H 2.293946 3.401638 3.661573 4.853685 2.884590 6 7 8 9 10 6 C 0.000000 7 C 1.523027 0.000000 8 O 2.414417 1.209421 0.000000 9 O 2.404228 1.354589 2.254270 0.000000 10 C 2.428391 3.771709 4.820133 4.034274 0.000000 11 C 3.176296 4.309648 5.374889 4.358441 1.537684 12 O 4.165403 5.379721 6.366575 5.522744 2.406951 13 N 3.278079 3.962371 5.065336 3.655518 2.437148 14 H 2.891749 3.773916 4.549739 4.185108 2.737226 15 H 2.530310 2.661081 3.444916 2.780176 3.378880 16 H 5.036828 5.432415 6.554640 4.745920 3.983124 17 H 1.102687 2.122724 2.563896 3.266932 2.906308 18 H 1.096923 2.102815 2.854044 2.883315 2.506487 19 H 3.224011 1.871355 2.277428 0.976873 5.007795 20 H 2.631435 4.136856 5.009965 4.700322 1.101289 21 H 3.343096 4.589616 5.673181 4.686963 1.094591 22 H 4.196609 4.752148 5.799220 4.338382 3.366166 23 H 2.951041 3.373390 4.533954 2.833887 2.546232 11 12 13 14 15 11 C 0.000000 12 O 1.221926 0.000000 13 N 1.360970 2.288607 0.000000 14 H 4.232468 5.127025 4.740460 0.000000 15 H 4.561766 5.683612 4.562017 1.759790 0.000000 16 H 4.502562 5.435977 4.306056 3.929340 3.731214 17 H 3.893422 4.727892 4.249113 2.748654 2.747945 18 H 2.755485 3.581977 2.866109 3.791849 3.587359 19 H 5.287039 6.431822 4.494811 4.975929 3.424782 20 H 2.145000 2.583878 3.266721 2.902735 3.872375 21 H 2.119559 2.798061 2.988013 2.690238 3.585423 22 H 2.042861 2.539967 1.010059 5.740448 5.520829 23 H 2.054695 3.169829 1.012322 4.313323 3.834781 16 17 18 19 20 16 H 0.000000 17 H 5.707130 0.000000 18 H 5.607355 1.764465 0.000000 19 H 5.443715 3.962116 3.660082 0.000000 20 H 4.955242 2.719549 2.598093 5.642492 0.000000 21 H 3.367797 3.749514 3.574293 5.656372 1.761808 22 H 4.906520 5.174227 3.657377 5.074364 4.125144 23 H 3.684023 4.004461 2.837724 3.674301 3.515510 21 22 23 21 H 0.000000 22 H 3.831055 0.000000 23 H 3.032340 1.754365 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.033127 -0.012916 -0.466592 2 6 0 -0.001748 1.405042 -0.781550 3 6 0 -1.010970 2.225415 0.012401 4 8 0 -1.332807 3.350640 -0.293041 5 8 0 -1.487717 1.593161 1.109314 6 6 0 1.286753 -0.650467 -0.839262 7 6 0 2.480635 -0.275312 0.028791 8 8 0 3.629552 -0.343634 -0.342720 9 8 0 2.132159 0.096240 1.283950 10 6 0 -1.137625 -0.767259 -0.915652 11 6 0 -1.485488 -1.960944 -0.010897 12 8 0 -2.220537 -2.854829 -0.403040 13 7 0 -0.925286 -1.906694 1.228244 14 1 0 -0.186688 1.624580 -1.846905 15 1 0 0.975254 1.843112 -0.543450 16 1 0 -2.102781 2.224177 1.530785 17 1 0 1.586344 -0.475404 -1.885931 18 1 0 1.166658 -1.734617 -0.723355 19 1 0 2.973013 0.269126 1.750163 20 1 0 -1.048686 -1.145435 -1.946142 21 1 0 -2.011634 -0.108570 -0.896567 22 1 0 -1.218248 -2.586608 1.915345 23 1 0 -0.442662 -1.064563 1.515794 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7268898 0.6856368 0.4280472 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.5522351324 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -720.298676605 A.U. after 10 cycles Convg = 0.5043D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000342049 RMS 0.000093796 Step number 47 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 2.85D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00080 0.00196 0.00235 0.00476 0.00616 Eigenvalues --- 0.00999 0.01308 0.02108 0.02461 0.03656 Eigenvalues --- 0.03772 0.03964 0.04320 0.04413 0.05719 Eigenvalues --- 0.05974 0.06361 0.06414 0.06733 0.08521 Eigenvalues --- 0.09381 0.10361 0.11031 0.13872 0.14497 Eigenvalues --- 0.15032 0.15734 0.16207 0.16710 0.17344 Eigenvalues --- 0.20520 0.22301 0.23593 0.23974 0.24524 Eigenvalues --- 0.25179 0.25702 0.26325 0.29942 0.31263 Eigenvalues --- 0.32389 0.33674 0.34305 0.34471 0.34702 Eigenvalues --- 0.34924 0.35682 0.36415 0.37059 0.38743 Eigenvalues --- 0.39396 0.40482 0.58384 0.60437 0.62380 Eigenvalues --- 0.66573 0.76729 0.78066 0.82075 0.87324 Eigenvalues --- 0.94825 0.98010 1.126721000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.493 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.50996 -1.15090 -1.07253 0.61164 0.35616 DIIS coeff's: -0.21268 -0.04166 Cosine: 0.966 > 0.500 Length: 1.201 GDIIS step was calculated using 7 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.01200948 RMS(Int)= 0.00009058 Iteration 2 RMS(Cart)= 0.00012991 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74565 0.00006 -0.00075 0.00043 -0.00033 2.74532 R2 2.74949 0.00014 0.00028 0.00015 0.00042 2.74992 R3 2.76530 -0.00027 -0.00065 -0.00009 -0.00074 2.76457 R4 2.87952 -0.00008 0.00012 -0.00014 -0.00002 2.87951 R5 2.08503 -0.00003 0.00007 -0.00007 0.00000 2.08503 R6 2.07279 -0.00002 0.00017 0.00025 0.00042 2.07321 R7 2.28571 0.00005 -0.00018 0.00007 -0.00011 2.28561 R8 2.55655 -0.00014 0.00009 -0.00011 -0.00002 2.55653 R9 1.84587 -0.00021 0.00006 -0.00006 -0.00001 1.84586 R10 2.87810 0.00000 0.00011 -0.00007 0.00004 2.87814 R11 2.08378 -0.00008 0.00033 -0.00015 0.00018 2.08396 R12 2.07288 -0.00003 -0.00028 0.00005 -0.00023 2.07266 R13 2.28547 -0.00015 -0.00019 0.00000 -0.00019 2.28529 R14 2.55980 0.00018 0.00078 0.00040 0.00118 2.56099 R15 1.84602 -0.00024 0.00015 -0.00013 0.00001 1.84603 R16 2.90580 -0.00021 0.00059 -0.00008 0.00052 2.90632 R17 2.08113 -0.00010 -0.00004 0.00018 0.00015 2.08128 R18 2.06848 0.00018 0.00028 -0.00011 0.00017 2.06864 R19 2.30911 0.00001 0.00018 0.00017 0.00035 2.30946 R20 2.57186 -0.00034 -0.00163 -0.00034 -0.00197 2.56989 R21 1.90873 -0.00007 -0.00019 -0.00004 -0.00023 1.90850 R22 1.91301 -0.00003 -0.00015 -0.00009 -0.00023 1.91278 A1 1.97447 0.00008 0.00027 -0.00142 -0.00115 1.97332 A2 2.00133 -0.00024 -0.00045 -0.00064 -0.00109 2.00025 A3 1.96585 0.00012 0.00134 -0.00074 0.00060 1.96645 A4 2.01348 -0.00017 -0.00053 -0.00025 -0.00078 2.01270 A5 1.99053 0.00005 -0.00014 0.00030 0.00017 1.99070 A6 1.89793 0.00013 0.00074 0.00001 0.00074 1.89867 A7 1.85976 0.00004 0.00051 0.00002 0.00053 1.86029 A8 1.83570 -0.00002 -0.00032 -0.00027 -0.00060 1.83510 A9 1.85400 -0.00003 -0.00028 0.00019 -0.00009 1.85391 A10 2.14778 0.00000 0.00073 0.00029 0.00101 2.14880 A11 1.98696 -0.00003 -0.00083 -0.00045 -0.00129 1.98567 A12 2.14808 0.00002 0.00001 0.00017 0.00017 2.14825 A13 1.84402 -0.00006 0.00008 -0.00007 0.00002 1.84404 A14 2.00588 -0.00005 -0.00026 -0.00014 -0.00040 2.00548 A15 1.99068 -0.00000 -0.00029 -0.00038 -0.00067 1.99000 A16 1.88777 0.00005 0.00120 0.00010 0.00130 1.88907 A17 1.86389 0.00004 -0.00061 0.00021 -0.00041 1.86348 A18 1.84321 -0.00002 0.00003 0.00020 0.00023 1.84343 A19 1.86184 -0.00001 -0.00002 0.00007 0.00004 1.86189 A20 2.15997 0.00006 0.00063 0.00039 0.00102 2.16099 A21 1.97580 0.00003 -0.00032 -0.00039 -0.00071 1.97509 A22 2.14661 -0.00009 -0.00025 -0.00005 -0.00030 2.14631 A23 1.84349 0.00003 0.00009 -0.00050 -0.00041 1.84308 A24 1.98297 -0.00017 -0.00053 -0.00072 -0.00125 1.98172 A25 1.98183 0.00017 0.00111 0.00046 0.00157 1.98339 A26 1.89998 -0.00009 -0.00057 -0.00068 -0.00125 1.89873 A27 1.87786 -0.00005 0.00013 -0.00015 -0.00002 1.87784 A28 1.85069 0.00015 -0.00026 0.00099 0.00073 1.85141 A29 1.86235 -0.00000 0.00007 0.00020 0.00027 1.86262 A30 2.11197 0.00006 -0.00032 0.00066 0.00034 2.11231 A31 1.99507 -0.00008 -0.00022 -0.00017 -0.00038 1.99468 A32 2.17604 0.00002 0.00051 -0.00050 0.00001 2.17605 A33 2.06365 -0.00003 0.00108 0.00157 0.00258 2.06623 A34 2.08062 0.00005 0.00138 0.00122 0.00254 2.08316 A35 2.10021 0.00003 -0.00051 0.00114 0.00057 2.10078 D1 -2.76183 -0.00001 -0.00194 -0.00785 -0.00980 -2.77163 D2 1.35993 0.00004 -0.00209 -0.00792 -0.01002 1.34990 D3 -0.70532 -0.00005 -0.00217 -0.00835 -0.01053 -0.71585 D4 1.23414 -0.00003 -0.00376 -0.00475 -0.00851 1.22563 D5 -0.92729 0.00002 -0.00392 -0.00482 -0.00873 -0.93602 D6 -2.99254 -0.00007 -0.00399 -0.00525 -0.00924 -3.00178 D7 1.24921 0.00013 0.00437 0.00270 0.00707 1.25628 D8 -0.91164 0.00012 0.00570 0.00286 0.00855 -0.90309 D9 -2.97986 0.00010 0.00509 0.00293 0.00802 -2.97185 D10 -2.72922 -0.00003 0.00526 -0.00028 0.00499 -2.72424 D11 1.39311 -0.00004 0.00659 -0.00012 0.00647 1.39959 D12 -0.67511 -0.00005 0.00598 -0.00004 0.00593 -0.66918 D13 -2.59778 -0.00006 -0.00620 -0.00516 -0.01137 -2.60914 D14 1.53174 0.00001 -0.00685 -0.00474 -0.01159 1.52014 D15 -0.53999 -0.00003 -0.00724 -0.00482 -0.01206 -0.55205 D16 1.39403 -0.00006 -0.00749 -0.00175 -0.00924 1.38480 D17 -0.75964 0.00000 -0.00814 -0.00133 -0.00947 -0.76910 D18 -2.83137 -0.00004 -0.00853 -0.00140 -0.00993 -2.84130 D19 -2.90009 0.00006 0.01378 0.00969 0.02347 -2.87662 D20 0.26986 0.00008 0.01774 0.00956 0.02729 0.29716 D21 -0.67143 0.00003 0.01363 0.00992 0.02356 -0.64787 D22 2.49853 0.00005 0.01759 0.00979 0.02738 2.52591 D23 1.29208 0.00000 0.01340 0.01002 0.02342 1.31550 D24 -1.82115 0.00002 0.01736 0.00988 0.02724 -1.79391 D25 3.12397 -0.00003 -0.00256 -0.00090 -0.00346 3.12051 D26 0.01075 -0.00001 0.00139 -0.00105 0.00034 0.01109 D27 -2.71939 0.00001 -0.00342 0.00584 0.00243 -2.71696 D28 0.46424 0.00004 -0.00485 0.00708 0.00223 0.46647 D29 -0.49275 -0.00000 -0.00451 0.00541 0.00090 -0.49185 D30 2.69088 0.00003 -0.00593 0.00664 0.00070 2.69158 D31 1.48468 -0.00001 -0.00479 0.00566 0.00088 1.48556 D32 -1.61488 0.00003 -0.00622 0.00690 0.00068 -1.61420 D33 3.09610 -0.00004 0.00170 -0.00091 0.00079 3.09689 D34 -0.00383 -0.00001 0.00025 0.00031 0.00056 -0.00327 D35 -2.84265 -0.00008 0.00407 0.00668 0.01075 -2.83190 D36 0.31402 -0.00006 0.00562 0.00728 0.01290 0.32692 D37 -0.63321 -0.00002 0.00524 0.00664 0.01188 -0.62133 D38 2.52347 -0.00000 0.00679 0.00724 0.01403 2.53750 D39 1.35446 0.00003 0.00525 0.00727 0.01252 1.36698 D40 -1.77205 0.00005 0.00681 0.00787 0.01468 -1.75738 D41 2.98986 0.00004 0.00271 0.00459 0.00731 2.99716 D42 0.14239 -0.00013 -0.00460 -0.01012 -0.01473 0.12766 D43 -0.13602 0.00005 0.00433 0.00521 0.00955 -0.12647 D44 -2.98349 -0.00011 -0.00297 -0.00951 -0.01249 -2.99598 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.066919 0.001800 NO RMS Displacement 0.012033 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452762 0.000000 3 C 2.515116 1.523770 0.000000 4 O 3.631993 2.408024 1.209491 0.000000 5 O 2.717756 2.411205 1.352857 2.253782 0.000000 6 C 1.455192 2.425781 3.779083 4.814676 4.065868 7 C 2.510769 3.107795 4.302050 5.287177 4.513386 8 O 3.613596 4.054869 5.321377 6.201060 5.654583 9 O 2.735001 3.252442 4.017913 5.034815 3.916620 10 C 1.462945 2.453684 3.128893 4.153436 3.136706 11 C 2.510589 3.759736 4.215830 5.316167 3.744886 12 O 3.625724 4.819188 5.242284 6.263078 4.778658 13 N 2.716227 3.984891 4.313764 5.490786 3.560797 14 H 2.152864 1.103352 2.121118 2.585309 3.236093 15 H 2.083425 1.097094 2.097361 2.777152 2.963738 16 H 3.682740 3.229186 1.870170 2.277886 0.976789 17 H 2.154091 2.692673 4.195825 5.062918 4.762309 18 H 2.078331 3.349887 4.580237 5.682059 4.640028 19 H 3.692122 4.074436 4.781252 5.705925 4.690102 20 H 2.155317 2.987487 3.884798 4.771784 4.129800 21 H 2.090492 2.519138 2.685334 3.553929 2.684382 22 H 3.723030 4.972734 5.190339 6.345339 4.287146 23 H 2.294854 3.406418 3.672436 4.865035 2.898067 6 7 8 9 10 6 C 0.000000 7 C 1.523048 0.000000 8 O 2.414997 1.209322 0.000000 9 O 2.404196 1.355215 2.254560 0.000000 10 C 2.428742 3.770665 4.820380 4.030625 0.000000 11 C 3.170259 4.301003 5.366813 4.347664 1.537959 12 O 4.155723 5.367332 6.353821 5.509527 2.407581 13 N 3.275950 3.956279 5.060004 3.645025 2.436229 14 H 2.886251 3.771601 4.544646 4.188869 2.739255 15 H 2.533534 2.667262 3.449264 2.789163 3.378931 16 H 5.037515 5.431798 6.551632 4.746983 3.985385 17 H 1.102782 2.122502 2.564286 3.267102 2.909322 18 H 1.096802 2.102922 2.855108 2.883031 2.506349 19 H 3.223922 1.871623 2.277312 0.976879 5.004258 20 H 2.636750 4.141568 5.016928 4.701899 1.101366 21 H 3.344074 4.587966 5.673367 4.680666 1.094680 22 H 4.189728 4.739586 5.785991 4.322311 3.366554 23 H 2.948620 3.366363 4.527034 2.822539 2.546333 11 12 13 14 15 11 C 0.000000 12 O 1.222111 0.000000 13 N 1.359926 2.287838 0.000000 14 H 4.235619 5.129987 4.743737 0.000000 15 H 4.561705 5.683391 4.562118 1.759908 0.000000 16 H 4.518050 5.457652 4.319091 3.934638 3.721038 17 H 3.890247 4.720873 4.248895 2.737368 2.748022 18 H 2.747642 3.567932 2.865980 3.785599 3.590824 19 H 5.276004 6.417813 4.484077 4.979039 3.432868 20 H 2.145279 2.581615 3.269037 2.896821 3.872572 21 H 2.120417 2.804160 2.981434 2.701688 3.584973 22 H 2.043350 2.540900 1.009935 5.745472 5.520990 23 H 2.055134 3.170644 1.012198 4.318673 3.835399 16 17 18 19 20 16 H 0.000000 17 H 5.704444 0.000000 18 H 5.612477 1.764474 0.000000 19 H 5.443190 3.962068 3.660106 0.000000 20 H 4.952620 2.727876 2.603363 5.644606 0.000000 21 H 3.363356 3.755133 3.574101 5.649949 1.762118 22 H 4.929867 5.169380 3.650364 5.056821 4.127224 23 H 3.698097 4.003117 2.837712 3.662672 3.518183 21 22 23 21 H 0.000000 22 H 3.828631 0.000000 23 H 3.026956 1.754437 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031465 -0.005993 -0.463450 2 6 0 -0.094983 1.406895 -0.776941 3 6 0 -1.159372 2.157232 0.014226 4 8 0 -1.571385 3.249235 -0.303021 5 8 0 -1.572389 1.506431 1.126024 6 6 0 1.321659 -0.561110 -0.844014 7 6 0 2.491892 -0.117808 0.024152 8 8 0 3.641830 -0.108343 -0.350033 9 8 0 2.123364 0.219425 1.283941 10 6 0 -1.091101 -0.831610 -0.908884 11 6 0 -1.348342 -2.054278 -0.012099 12 8 0 -2.017041 -2.997068 -0.409017 13 7 0 -0.792862 -1.966550 1.226104 14 1 0 -0.289293 1.615507 -1.842825 15 1 0 0.849829 1.908687 -0.533732 16 1 0 -2.229979 2.093832 1.546321 17 1 0 1.606657 -0.358409 -1.889871 18 1 0 1.271111 -1.651529 -0.737214 19 1 0 2.952713 0.442543 1.749442 20 1 0 -0.989668 -1.193547 -1.944123 21 1 0 -2.006015 -0.231622 -0.873237 22 1 0 -1.026973 -2.673259 1.908543 23 1 0 -0.362148 -1.097755 1.516318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7255329 0.6861819 0.4282066 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.5244164642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298673791 A.U. after 13 cycles Convg = 0.5095D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000287877 RMS 0.000090021 Step number 48 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-3.77D-01 RLast= 8.35D-02 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00071 0.00145 0.00196 0.00488 0.00745 Eigenvalues --- 0.00984 0.01220 0.02104 0.02441 0.03668 Eigenvalues --- 0.03751 0.03968 0.04297 0.04430 0.05727 Eigenvalues --- 0.05978 0.06395 0.06461 0.06742 0.08517 Eigenvalues --- 0.09383 0.10355 0.11097 0.13886 0.14531 Eigenvalues --- 0.14948 0.15948 0.16228 0.16693 0.17305 Eigenvalues --- 0.20511 0.22191 0.23710 0.24007 0.24478 Eigenvalues --- 0.25296 0.25831 0.26420 0.29976 0.31231 Eigenvalues --- 0.32453 0.33543 0.34296 0.34466 0.34704 Eigenvalues --- 0.34911 0.35794 0.36341 0.37176 0.38267 Eigenvalues --- 0.39235 0.40515 0.58819 0.61003 0.63120 Eigenvalues --- 0.68540 0.76721 0.79261 0.82377 0.86728 Eigenvalues --- 0.95387 0.97962 1.114281000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.067 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.45626 -0.20731 -0.25635 -0.13213 -0.00190 DIIS coeff's: 0.44836 -0.16118 -0.20541 0.05966 Cosine: 0.538 > 0.500 Length: 2.306 GDIIS step was calculated using 9 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.00957962 RMS(Int)= 0.00009243 Iteration 2 RMS(Cart)= 0.00012418 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74532 0.00014 0.00008 0.00029 0.00037 2.74569 R2 2.74992 0.00004 0.00038 -0.00001 0.00037 2.75029 R3 2.76457 -0.00008 -0.00003 -0.00035 -0.00037 2.76419 R4 2.87951 -0.00009 -0.00016 -0.00007 -0.00022 2.87928 R5 2.08503 -0.00006 -0.00014 -0.00022 -0.00037 2.08467 R6 2.07321 -0.00006 0.00020 0.00005 0.00025 2.07346 R7 2.28561 0.00012 0.00001 0.00007 0.00008 2.28569 R8 2.55653 -0.00009 0.00032 -0.00025 0.00007 2.55660 R9 1.84586 -0.00021 -0.00019 -0.00009 -0.00028 1.84558 R10 2.87814 0.00004 -0.00032 0.00021 -0.00010 2.87804 R11 2.08396 -0.00012 -0.00009 -0.00008 -0.00017 2.08379 R12 2.07266 0.00000 0.00004 0.00007 0.00011 2.07276 R13 2.28529 -0.00011 -0.00003 -0.00002 -0.00005 2.28523 R14 2.56099 -0.00023 0.00033 -0.00009 0.00024 2.56123 R15 1.84603 -0.00025 -0.00017 -0.00015 -0.00033 1.84571 R16 2.90632 -0.00028 -0.00048 0.00005 -0.00043 2.90589 R17 2.08128 -0.00013 -0.00010 -0.00001 -0.00012 2.08116 R18 2.06864 0.00017 0.00023 0.00017 0.00040 2.06905 R19 2.30946 -0.00011 0.00004 -0.00002 0.00003 2.30949 R20 2.56989 0.00029 0.00004 -0.00020 -0.00016 2.56972 R21 1.90850 -0.00001 0.00016 -0.00022 -0.00006 1.90844 R22 1.91278 0.00003 0.00015 -0.00018 -0.00003 1.91274 A1 1.97332 0.00010 -0.00048 -0.00009 -0.00058 1.97274 A2 2.00025 -0.00018 -0.00159 -0.00040 -0.00199 1.99825 A3 1.96645 0.00004 -0.00014 -0.00051 -0.00065 1.96581 A4 2.01270 -0.00026 -0.00092 -0.00100 -0.00193 2.01078 A5 1.99070 0.00010 0.00039 0.00036 0.00075 1.99145 A6 1.89867 0.00000 0.00041 -0.00079 -0.00038 1.89829 A7 1.86029 0.00006 0.00057 -0.00014 0.00044 1.86073 A8 1.83510 0.00012 -0.00074 0.00153 0.00078 1.83588 A9 1.85391 0.00000 0.00030 0.00023 0.00053 1.85444 A10 2.14880 -0.00001 0.00041 0.00041 0.00082 2.14962 A11 1.98567 -0.00001 -0.00026 -0.00084 -0.00110 1.98457 A12 2.14825 0.00003 -0.00021 0.00042 0.00022 2.14846 A13 1.84404 -0.00005 -0.00049 0.00015 -0.00034 1.84370 A14 2.00548 0.00002 -0.00008 0.00014 0.00005 2.00554 A15 1.99000 0.00002 0.00002 0.00009 0.00011 1.99011 A16 1.88907 -0.00006 0.00027 -0.00064 -0.00036 1.88871 A17 1.86348 0.00000 -0.00012 0.00016 0.00003 1.86352 A18 1.84343 0.00001 -0.00017 0.00014 -0.00003 1.84341 A19 1.86189 0.00000 0.00009 0.00012 0.00020 1.86208 A20 2.16099 -0.00010 -0.00006 0.00020 0.00014 2.16113 A21 1.97509 0.00017 0.00018 -0.00007 0.00011 1.97520 A22 2.14631 -0.00008 -0.00014 -0.00016 -0.00029 2.14601 A23 1.84308 0.00007 -0.00026 0.00034 0.00008 1.84316 A24 1.98172 -0.00003 -0.00155 0.00072 -0.00083 1.98089 A25 1.98339 0.00005 0.00071 0.00007 0.00078 1.98417 A26 1.89873 -0.00003 -0.00050 0.00002 -0.00047 1.89826 A27 1.87784 -0.00004 -0.00001 -0.00043 -0.00045 1.87739 A28 1.85141 0.00004 0.00121 -0.00045 0.00076 1.85218 A29 1.86262 0.00002 0.00030 -0.00001 0.00030 1.86292 A30 2.11231 0.00008 0.00021 0.00051 0.00072 2.11303 A31 1.99468 -0.00012 0.00009 -0.00084 -0.00075 1.99394 A32 2.17605 0.00004 -0.00032 0.00031 -0.00001 2.17604 A33 2.06623 -0.00010 0.00091 0.00041 0.00140 2.06764 A34 2.08316 -0.00001 0.00112 0.00040 0.00160 2.08476 A35 2.10078 0.00014 0.00030 0.00130 0.00168 2.10245 D1 -2.77163 -0.00001 -0.00393 -0.00286 -0.00679 -2.77842 D2 1.34990 0.00004 -0.00428 -0.00213 -0.00641 1.34349 D3 -0.71585 -0.00002 -0.00519 -0.00210 -0.00729 -0.72314 D4 1.22563 0.00001 -0.00174 -0.00164 -0.00338 1.22225 D5 -0.93602 0.00007 -0.00209 -0.00091 -0.00300 -0.93902 D6 -3.00178 0.00000 -0.00299 -0.00089 -0.00388 -3.00565 D7 1.25628 0.00008 0.00072 -0.00119 -0.00047 1.25581 D8 -0.90309 0.00004 0.00096 -0.00161 -0.00066 -0.90374 D9 -2.97185 0.00007 0.00065 -0.00137 -0.00072 -2.97257 D10 -2.72424 -0.00006 -0.00216 -0.00233 -0.00449 -2.72873 D11 1.39959 -0.00009 -0.00193 -0.00275 -0.00468 1.39491 D12 -0.66918 -0.00007 -0.00223 -0.00252 -0.00474 -0.67392 D13 -2.60914 -0.00001 -0.00502 -0.00195 -0.00697 -2.61611 D14 1.52014 0.00003 -0.00430 -0.00201 -0.00631 1.51383 D15 -0.55205 -0.00000 -0.00479 -0.00206 -0.00685 -0.55890 D16 1.38480 -0.00001 -0.00266 -0.00094 -0.00361 1.38119 D17 -0.76910 0.00003 -0.00195 -0.00100 -0.00295 -0.77205 D18 -2.84130 -0.00001 -0.00243 -0.00105 -0.00348 -2.84478 D19 -2.87662 0.00004 0.01657 0.00828 0.02485 -2.85177 D20 0.29716 -0.00001 0.01853 0.00848 0.02701 0.32416 D21 -0.64787 0.00003 0.01687 0.00791 0.02479 -0.62309 D22 2.52591 -0.00002 0.01883 0.00810 0.02694 2.55285 D23 1.31550 0.00011 0.01713 0.00878 0.02591 1.34141 D24 -1.79391 0.00005 0.01909 0.00897 0.02806 -1.76585 D25 3.12051 0.00003 -0.00175 -0.00050 -0.00225 3.11826 D26 0.01109 -0.00002 0.00020 -0.00031 -0.00011 0.01098 D27 -2.71696 -0.00003 0.00140 0.00566 0.00706 -2.70990 D28 0.46647 0.00002 0.00180 0.00626 0.00806 0.47452 D29 -0.49185 0.00001 0.00126 0.00602 0.00728 -0.48457 D30 2.69158 0.00006 0.00165 0.00662 0.00827 2.69985 D31 1.48556 0.00002 0.00121 0.00628 0.00750 1.49306 D32 -1.61420 0.00007 0.00161 0.00688 0.00849 -1.60571 D33 3.09689 -0.00006 -0.00069 -0.00040 -0.00110 3.09579 D34 -0.00327 -0.00001 -0.00031 0.00018 -0.00013 -0.00339 D35 -2.83190 -0.00003 0.00746 0.00026 0.00772 -2.82418 D36 0.32692 -0.00002 0.00856 0.00158 0.01014 0.33706 D37 -0.62133 -0.00002 0.00725 0.00054 0.00779 -0.61354 D38 2.53750 -0.00001 0.00836 0.00185 0.01021 2.54771 D39 1.36698 0.00000 0.00816 0.00012 0.00828 1.37527 D40 -1.75738 0.00001 0.00927 0.00143 0.01070 -1.74667 D41 2.99716 0.00003 0.00351 0.00223 0.00573 3.00290 D42 0.12766 -0.00009 -0.00768 -0.00648 -0.01416 0.11350 D43 -0.12647 0.00004 0.00465 0.00360 0.00824 -0.11823 D44 -2.99598 -0.00008 -0.00654 -0.00511 -0.01165 -3.00763 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.062090 0.001800 NO RMS Displacement 0.009595 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.452959 0.000000 3 C 2.513647 1.523651 0.000000 4 O 3.628725 2.408479 1.209536 0.000000 5 O 2.718892 2.410271 1.352892 2.253985 0.000000 6 C 1.455389 2.425645 3.779157 4.815741 4.064393 7 C 2.510930 3.107268 4.305167 5.297950 4.506409 8 O 3.612711 4.050787 5.321383 6.209444 5.644794 9 O 2.737492 3.258360 4.029446 5.057753 3.911273 10 C 1.462748 2.452112 3.123107 4.137258 3.147273 11 C 2.509551 3.759758 4.214891 5.305771 3.760761 12 O 3.624213 4.819125 5.242455 6.250932 4.800216 13 N 2.715917 3.985520 4.312879 5.485561 3.567094 14 H 2.153396 1.103158 2.121207 2.580253 3.241685 15 H 2.083416 1.097227 2.097954 2.788099 2.951353 16 H 3.682492 3.228221 1.869865 2.277808 0.976640 17 H 2.154268 2.692665 4.195288 5.062211 4.761792 18 H 2.078280 3.349817 4.579278 5.680065 4.640138 19 H 3.693952 4.078919 4.792718 5.731918 4.682332 20 H 2.155624 2.983458 3.875548 4.749009 4.138865 21 H 2.090137 2.518284 2.676685 3.531148 2.696811 22 H 3.722403 4.974635 5.193509 6.344676 4.298680 23 H 2.294114 3.408206 3.675222 4.867598 2.901648 6 7 8 9 10 6 C 0.000000 7 C 1.522993 0.000000 8 O 2.415011 1.209293 0.000000 9 O 2.404342 1.355342 2.254471 0.000000 10 C 2.428217 3.771132 4.820179 4.033084 0.000000 11 C 3.166561 4.300681 5.367030 4.348815 1.537733 12 O 4.148893 5.363731 6.350136 5.508378 2.407870 13 N 3.277076 3.961890 5.067935 3.649419 2.435380 14 H 2.883550 3.767043 4.534924 4.191798 2.738968 15 H 2.535482 2.667001 3.445640 2.793553 3.377984 16 H 5.036221 5.427890 6.544889 4.746693 3.990467 17 H 1.102693 2.122416 2.562943 3.268619 2.906629 18 H 1.096859 2.102894 2.857916 2.879303 2.506996 19 H 3.223881 1.871663 2.277166 0.976707 5.006488 20 H 2.637706 4.142738 5.017281 4.704694 1.101303 21 H 3.344131 4.587962 5.672365 4.682788 1.094893 22 H 4.187442 4.741818 5.790681 4.323781 3.366560 23 H 2.948214 3.369955 4.532138 2.826137 2.545901 11 12 13 14 15 11 C 0.000000 12 O 1.222127 0.000000 13 N 1.359839 2.287765 0.000000 14 H 4.235770 5.129892 4.744373 0.000000 15 H 4.561075 5.682441 4.562089 1.760212 0.000000 16 H 4.529617 5.475474 4.322640 3.938927 3.711665 17 H 3.883573 4.709717 4.248165 2.733563 2.753030 18 H 2.742362 3.558892 2.865488 3.784186 3.592134 19 H 5.277897 6.417223 4.490274 4.980087 3.435617 20 H 2.144699 2.579709 3.270357 2.892172 3.871146 21 H 2.120956 2.808436 2.976714 2.705654 3.583684 22 H 2.044074 2.541715 1.009901 5.747194 5.521239 23 H 2.055976 3.171687 1.012181 4.320385 3.835261 16 17 18 19 20 16 H 0.000000 17 H 5.703614 0.000000 18 H 5.611807 1.764578 0.000000 19 H 5.441380 3.963097 3.657031 0.000000 20 H 4.956062 2.725155 2.608252 5.647037 0.000000 21 H 3.368169 3.754640 3.574718 5.651651 1.762432 22 H 4.940126 5.165123 3.644543 5.060406 4.128195 23 H 3.701207 4.001987 2.834398 3.667764 3.519027 21 22 23 21 H 0.000000 22 H 3.826959 0.000000 23 H 3.023688 1.755235 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.030605 -0.004204 -0.458871 2 6 0 -0.124938 1.405636 -0.773908 3 6 0 -1.208572 2.130993 0.014195 4 8 0 -1.662627 3.202105 -0.316762 5 8 0 -1.585749 1.485199 1.141583 6 6 0 1.330880 -0.533331 -0.842884 7 6 0 2.494576 -0.064710 0.020664 8 8 0 3.641886 -0.025513 -0.359511 9 8 0 2.125106 0.257493 1.284242 10 6 0 -1.075688 -0.850861 -0.904875 11 6 0 -1.303086 -2.082750 -0.013045 12 8 0 -1.945976 -3.041644 -0.414055 13 7 0 -0.755200 -1.982793 1.227516 14 1 0 -0.320163 1.610081 -1.840232 15 1 0 0.808131 1.927488 -0.527010 16 1 0 -2.258943 2.056249 1.559359 17 1 0 1.608232 -0.326718 -1.889937 18 1 0 1.302846 -1.624398 -0.733866 19 1 0 2.951270 0.498247 1.746246 20 1 0 -0.970593 -1.206165 -1.941978 21 1 0 -2.002799 -0.269910 -0.863024 22 1 0 -0.967514 -2.699424 1.906680 23 1 0 -0.338458 -1.107451 1.518400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7254208 0.6852984 0.4283234 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4467122082 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298670917 A.U. after 12 cycles Convg = 0.5642D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000350676 RMS 0.000066164 Step number 49 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-7.20D-01 RLast= 7.68D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00078 0.00117 0.00207 0.00480 0.00779 Eigenvalues --- 0.00953 0.01193 0.02069 0.02352 0.03653 Eigenvalues --- 0.03725 0.03969 0.04213 0.04438 0.05761 Eigenvalues --- 0.05921 0.06412 0.06472 0.06733 0.08507 Eigenvalues --- 0.09390 0.10355 0.11227 0.14162 0.14512 Eigenvalues --- 0.14950 0.15799 0.16184 0.16621 0.17357 Eigenvalues --- 0.20506 0.21965 0.23580 0.23751 0.24478 Eigenvalues --- 0.25456 0.25972 0.26219 0.29932 0.31258 Eigenvalues --- 0.32410 0.33646 0.34277 0.34397 0.34700 Eigenvalues --- 0.34931 0.35701 0.35889 0.37097 0.37687 Eigenvalues --- 0.39004 0.40575 0.58784 0.60861 0.63246 Eigenvalues --- 0.66445 0.76720 0.79522 0.81509 0.87338 Eigenvalues --- 0.94765 0.98019 1.108651000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.103 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56560 -0.73948 -0.34764 0.42715 0.17854 DIIS coeff's: -0.10823 -0.01496 -0.01785 0.03515 0.02172 Cosine: 0.602 > 0.500 Length: 2.088 GDIIS step was calculated using 10 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.00473071 RMS(Int)= 0.00002363 Iteration 2 RMS(Cart)= 0.00002960 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74569 0.00014 0.00049 0.00029 0.00078 2.74648 R2 2.75029 -0.00002 0.00012 0.00016 0.00027 2.75056 R3 2.76419 0.00011 0.00003 0.00060 0.00063 2.76482 R4 2.87928 -0.00004 -0.00008 -0.00009 -0.00017 2.87912 R5 2.08467 -0.00003 -0.00017 0.00004 -0.00013 2.08453 R6 2.07346 -0.00006 -0.00004 -0.00009 -0.00012 2.07333 R7 2.28569 0.00005 0.00013 -0.00003 0.00011 2.28580 R8 2.55660 -0.00012 -0.00014 -0.00014 -0.00028 2.55631 R9 1.84558 -0.00006 -0.00018 -0.00001 -0.00019 1.84539 R10 2.87804 0.00001 -0.00005 -0.00014 -0.00019 2.87785 R11 2.08379 -0.00008 -0.00026 -0.00009 -0.00035 2.08344 R12 2.07276 -0.00000 0.00015 -0.00001 0.00014 2.07290 R13 2.28523 -0.00005 0.00003 -0.00002 0.00000 2.28524 R14 2.56123 -0.00035 -0.00020 -0.00018 -0.00038 2.56084 R15 1.84571 -0.00011 -0.00025 -0.00005 -0.00031 1.84540 R16 2.90589 -0.00011 -0.00053 0.00008 -0.00045 2.90544 R17 2.08116 -0.00008 -0.00011 -0.00010 -0.00022 2.08094 R18 2.06905 0.00009 0.00016 0.00007 0.00023 2.06927 R19 2.30949 -0.00010 -0.00006 0.00002 -0.00003 2.30945 R20 2.56972 0.00021 0.00045 -0.00022 0.00023 2.56996 R21 1.90844 -0.00004 -0.00000 -0.00014 -0.00015 1.90829 R22 1.91274 -0.00000 0.00002 -0.00008 -0.00006 1.91269 A1 1.97274 0.00006 -0.00020 -0.00009 -0.00029 1.97245 A2 1.99825 -0.00005 -0.00072 -0.00038 -0.00110 1.99716 A3 1.96581 -0.00002 -0.00070 -0.00058 -0.00129 1.96452 A4 2.01078 -0.00016 -0.00049 -0.00047 -0.00096 2.00982 A5 1.99145 0.00004 0.00025 -0.00032 -0.00007 1.99139 A6 1.89829 -0.00003 -0.00038 -0.00014 -0.00052 1.89777 A7 1.86073 0.00004 0.00002 0.00001 0.00003 1.86075 A8 1.83588 0.00010 0.00063 0.00015 0.00078 1.83666 A9 1.85444 0.00004 0.00004 0.00093 0.00096 1.85540 A10 2.14962 0.00002 -0.00013 0.00022 0.00010 2.14971 A11 1.98457 0.00002 0.00006 0.00011 0.00018 1.98474 A12 2.14846 -0.00004 0.00010 -0.00034 -0.00023 2.14823 A13 1.84370 0.00001 -0.00013 0.00022 0.00008 1.84378 A14 2.00554 -0.00007 -0.00035 -0.00060 -0.00096 2.00458 A15 1.99011 0.00003 0.00033 0.00006 0.00040 1.99051 A16 1.88871 -0.00003 -0.00080 -0.00038 -0.00119 1.88752 A17 1.86352 0.00004 0.00037 0.00042 0.00080 1.86432 A18 1.84341 0.00005 0.00017 0.00020 0.00037 1.84377 A19 1.86208 -0.00000 0.00032 0.00038 0.00070 1.86278 A20 2.16113 -0.00007 0.00011 0.00019 0.00030 2.16143 A21 1.97520 0.00003 -0.00004 -0.00044 -0.00048 1.97472 A22 2.14601 0.00004 -0.00011 0.00027 0.00015 2.14617 A23 1.84316 0.00006 0.00024 0.00027 0.00052 1.84368 A24 1.98089 0.00007 -0.00008 0.00018 0.00010 1.98099 A25 1.98417 -0.00005 -0.00006 -0.00056 -0.00062 1.98355 A26 1.89826 0.00001 0.00004 0.00020 0.00024 1.89850 A27 1.87739 0.00002 -0.00028 0.00036 0.00008 1.87747 A28 1.85218 -0.00006 0.00023 -0.00017 0.00005 1.85223 A29 1.86292 0.00002 0.00019 0.00001 0.00020 1.86311 A30 2.11303 0.00001 0.00039 -0.00030 0.00009 2.11311 A31 1.99394 -0.00003 -0.00037 0.00034 -0.00003 1.99391 A32 2.17604 0.00003 -0.00003 -0.00004 -0.00007 2.17597 A33 2.06764 -0.00008 0.00010 0.00006 0.00022 2.06786 A34 2.08476 -0.00003 0.00038 0.00003 0.00047 2.08523 A35 2.10245 0.00012 0.00112 0.00049 0.00167 2.10413 D1 -2.77842 -0.00003 0.00028 -0.00301 -0.00272 -2.78115 D2 1.34349 0.00002 0.00046 -0.00235 -0.00189 1.34161 D3 -0.72314 -0.00003 0.00052 -0.00322 -0.00270 -0.72584 D4 1.22225 -0.00001 0.00219 -0.00172 0.00047 1.22272 D5 -0.93902 0.00005 0.00237 -0.00106 0.00131 -0.93771 D6 -3.00565 -0.00001 0.00243 -0.00193 0.00049 -3.00516 D7 1.25581 0.00002 -0.00231 0.00054 -0.00177 1.25404 D8 -0.90374 0.00000 -0.00282 0.00040 -0.00241 -0.90616 D9 -2.97257 0.00001 -0.00287 0.00015 -0.00272 -2.97529 D10 -2.72873 -0.00002 -0.00419 -0.00063 -0.00482 -2.73354 D11 1.39491 -0.00004 -0.00470 -0.00076 -0.00546 1.38945 D12 -0.67392 -0.00003 -0.00476 -0.00101 -0.00577 -0.67969 D13 -2.61611 0.00005 -0.00083 0.00028 -0.00056 -2.61667 D14 1.51383 0.00001 -0.00035 0.00010 -0.00025 1.51358 D15 -0.55890 0.00002 -0.00058 0.00030 -0.00027 -0.55917 D16 1.38119 0.00004 0.00082 0.00132 0.00214 1.38333 D17 -0.77205 -0.00000 0.00130 0.00114 0.00245 -0.76960 D18 -2.84478 0.00000 0.00108 0.00135 0.00242 -2.84236 D19 -2.85177 0.00003 0.00071 0.00330 0.00401 -2.84776 D20 0.32416 -0.00004 -0.00082 0.00346 0.00264 0.32680 D21 -0.62309 -0.00001 0.00070 0.00254 0.00324 -0.61985 D22 2.55285 -0.00007 -0.00083 0.00270 0.00187 2.55471 D23 1.34141 0.00010 0.00102 0.00365 0.00467 1.34608 D24 -1.76585 0.00003 -0.00051 0.00381 0.00330 -1.76255 D25 3.11826 0.00004 0.00085 0.00013 0.00098 3.11924 D26 0.01098 -0.00002 -0.00068 0.00028 -0.00039 0.01059 D27 -2.70990 -0.00002 0.01002 0.00269 0.01271 -2.69719 D28 0.47452 0.00001 0.01111 0.00225 0.01336 0.48789 D29 -0.48457 -0.00000 0.01051 0.00268 0.01319 -0.47139 D30 2.69985 0.00002 0.01160 0.00224 0.01384 2.71369 D31 1.49306 0.00003 0.01111 0.00338 0.01449 1.50754 D32 -1.60571 0.00006 0.01220 0.00294 0.01514 -1.59057 D33 3.09579 -0.00004 -0.00119 -0.00035 -0.00154 3.09426 D34 -0.00339 -0.00001 -0.00011 -0.00078 -0.00089 -0.00429 D35 -2.82418 0.00000 0.00158 -0.00190 -0.00032 -2.82450 D36 0.33706 -0.00001 0.00214 -0.00195 0.00018 0.33724 D37 -0.61354 -0.00000 0.00124 -0.00223 -0.00099 -0.61453 D38 2.54771 -0.00002 0.00179 -0.00228 -0.00049 2.54721 D39 1.37527 -0.00000 0.00143 -0.00214 -0.00071 1.37456 D40 -1.74667 -0.00001 0.00199 -0.00219 -0.00021 -1.74688 D41 3.00290 0.00004 0.00259 0.00224 0.00482 3.00771 D42 0.11350 -0.00002 -0.00562 -0.00037 -0.00598 0.10752 D43 -0.11823 0.00003 0.00316 0.00219 0.00534 -0.11289 D44 -3.00763 -0.00003 -0.00505 -0.00042 -0.00546 -3.01309 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.030972 0.001800 NO RMS Displacement 0.004736 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453373 0.000000 3 C 2.513154 1.523563 0.000000 4 O 3.628094 2.408509 1.209593 0.000000 5 O 2.718451 2.410214 1.352744 2.253759 0.000000 6 C 1.455534 2.425878 3.779310 4.816115 4.064637 7 C 2.510199 3.105350 4.304642 5.298377 4.506423 8 O 3.610274 4.042707 5.314829 6.202511 5.641097 9 O 2.739337 3.265306 4.038830 5.070007 3.918191 10 C 1.463081 2.451875 3.121829 4.134059 3.148015 11 C 2.509705 3.759764 4.213634 5.302559 3.761426 12 O 3.624448 4.818908 5.240867 6.246669 4.801078 13 N 2.716010 3.986091 4.312100 5.483810 3.566945 14 H 2.153661 1.103087 2.121100 2.579511 3.241962 15 H 2.083351 1.097161 2.098433 2.790513 2.950380 16 H 3.681724 3.228087 1.869721 2.277513 0.976540 17 H 2.154523 2.693961 4.196150 5.063333 4.762379 18 H 2.077595 3.349812 4.578236 5.679187 4.638578 19 H 3.694873 4.083293 4.799931 5.742477 4.687615 20 H 2.155406 2.982482 3.874039 4.745306 4.139584 21 H 2.090690 2.517913 2.675194 3.526606 2.698637 22 H 3.722277 4.975717 5.194439 6.344785 4.300928 23 H 2.293003 3.409131 3.676905 4.869308 2.904262 6 7 8 9 10 6 C 0.000000 7 C 1.522892 0.000000 8 O 2.415110 1.209295 0.000000 9 O 2.403711 1.355138 2.254385 0.000000 10 C 2.427575 3.771168 4.819697 4.034181 0.000000 11 C 3.166927 4.303651 5.372913 4.348519 1.537493 12 O 4.148947 5.366550 6.356688 5.507262 2.407697 13 N 3.278894 3.967482 5.077896 3.649515 2.435254 14 H 2.882786 3.763784 4.524264 4.197706 2.737789 15 H 2.536084 2.664347 3.435161 2.801637 3.377670 16 H 5.036432 5.428595 6.541554 4.755257 3.989891 17 H 1.102511 2.122802 2.561376 3.270733 2.903471 18 H 1.096932 2.103139 2.863728 2.872086 2.506725 19 H 3.223455 1.871722 2.277570 0.976545 5.007449 20 H 2.635156 4.140379 5.014152 4.703454 1.101188 21 H 3.343704 4.588024 5.670283 4.686487 1.095012 22 H 4.187728 4.746460 5.800921 4.322076 3.366657 23 H 2.947192 3.372016 4.536949 2.824979 2.545971 11 12 13 14 15 11 C 0.000000 12 O 1.222109 0.000000 13 N 1.359962 2.287818 0.000000 14 H 4.234620 5.128340 4.744020 0.000000 15 H 4.561204 5.682386 4.562916 1.760737 0.000000 16 H 4.528829 5.474610 4.321457 3.938872 3.711398 17 H 3.880869 4.705956 4.247920 2.733457 2.756507 18 H 2.741925 3.559005 2.864731 3.784311 3.592066 19 H 5.278914 6.417619 4.492509 4.983657 3.440505 20 H 2.144468 2.579834 3.270116 2.890251 3.869930 21 H 2.120873 2.808110 2.976799 2.704027 3.583294 22 H 2.044253 2.541709 1.009825 5.747183 5.522279 23 H 2.056338 3.172109 1.012151 4.320531 3.835659 16 17 18 19 20 16 H 0.000000 17 H 5.704103 0.000000 18 H 5.609953 1.764947 0.000000 19 H 5.448759 3.965134 3.651641 0.000000 20 H 4.955596 2.718989 2.607865 5.645578 0.000000 21 H 3.368126 3.751724 3.574545 5.654680 1.762563 22 H 4.941810 5.163200 3.641342 5.061322 4.127601 23 H 3.703827 4.000163 2.829253 3.668263 3.518075 21 22 23 21 H 0.000000 22 H 3.828403 0.000000 23 H 3.025792 1.755983 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031637 -0.004558 -0.456044 2 6 0 -0.104740 1.407616 -0.771410 3 6 0 -1.180258 2.145987 0.015557 4 8 0 -1.623306 3.221123 -0.317466 5 8 0 -1.564950 1.506089 1.143590 6 6 0 1.324339 -0.551394 -0.841366 7 6 0 2.494567 -0.095794 0.020141 8 8 0 3.640342 -0.059563 -0.364933 9 8 0 2.132451 0.217437 1.287878 10 6 0 -1.085711 -0.835483 -0.905157 11 6 0 -1.332074 -2.064799 -0.015227 12 8 0 -1.987749 -3.014089 -0.418324 13 7 0 -0.785483 -1.973654 1.226718 14 1 0 -0.296282 1.614487 -1.837861 15 1 0 0.834918 1.916544 -0.522815 16 1 0 -2.232371 2.084727 1.559954 17 1 0 1.602621 -0.351046 -1.889196 18 1 0 1.281280 -1.641710 -0.729040 19 1 0 2.961630 0.448982 1.748844 20 1 0 -0.982797 -1.191106 -1.942248 21 1 0 -2.004916 -0.241770 -0.864906 22 1 0 -1.005665 -2.690068 1.903487 23 1 0 -0.352553 -1.106331 1.517876 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7257808 0.6845574 0.4283002 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4009906655 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) 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) = -720.298679661 A.U. after 11 cycles Convg = 0.7623D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000219959 RMS 0.000032058 Step number 50 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.69D+00 RLast= 3.86D-02 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00079 0.00107 0.00216 0.00508 0.00707 Eigenvalues --- 0.00899 0.01225 0.02128 0.02427 0.03652 Eigenvalues --- 0.03699 0.03957 0.04160 0.04470 0.05751 Eigenvalues --- 0.05965 0.06339 0.06416 0.06656 0.08501 Eigenvalues --- 0.09416 0.10381 0.10932 0.14023 0.14553 Eigenvalues --- 0.15064 0.15162 0.16210 0.16611 0.17292 Eigenvalues --- 0.20610 0.21996 0.23313 0.23842 0.24657 Eigenvalues --- 0.25285 0.25864 0.26057 0.30193 0.31008 Eigenvalues --- 0.32348 0.33735 0.34308 0.34374 0.34711 Eigenvalues --- 0.34931 0.34940 0.35851 0.36677 0.37790 Eigenvalues --- 0.39079 0.40626 0.58525 0.60652 0.62602 Eigenvalues --- 0.65099 0.76724 0.77296 0.81711 0.87666 Eigenvalues --- 0.94245 0.98034 1.122161000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.039 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.13472 0.05159 -0.19901 -0.05467 0.08235 DIIS coeff's: -0.01822 -0.03073 0.05615 -0.04023 0.02852 DIIS coeff's: -0.01046 Cosine: 0.541 > 0.500 Length: 1.705 GDIIS step was calculated using 11 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.00327870 RMS(Int)= 0.00001201 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74648 0.00005 0.00016 0.00002 0.00018 2.74666 R2 2.75056 0.00004 0.00009 -0.00003 0.00006 2.75062 R3 2.76482 0.00004 -0.00002 0.00005 0.00004 2.76486 R4 2.87912 0.00001 -0.00005 0.00003 -0.00002 2.87910 R5 2.08453 -0.00003 -0.00006 -0.00012 -0.00018 2.08435 R6 2.07333 0.00000 0.00001 0.00004 0.00005 2.07338 R7 2.28580 0.00002 0.00002 0.00001 0.00003 2.28583 R8 2.55631 -0.00004 -0.00002 -0.00007 -0.00009 2.55622 R9 1.84539 0.00002 -0.00009 0.00004 -0.00005 1.84534 R10 2.87785 0.00002 -0.00003 0.00007 0.00004 2.87789 R11 2.08344 -0.00002 -0.00009 -0.00004 -0.00013 2.08331 R12 2.07290 -0.00002 0.00002 -0.00002 -0.00000 2.07290 R13 2.28524 -0.00000 -0.00003 0.00001 -0.00002 2.28522 R14 2.56084 -0.00022 0.00000 -0.00034 -0.00033 2.56051 R15 1.84540 0.00003 -0.00011 0.00003 -0.00008 1.84532 R16 2.90544 -0.00004 -0.00014 -0.00001 -0.00014 2.90530 R17 2.08094 -0.00003 -0.00006 -0.00010 -0.00016 2.08078 R18 2.06927 0.00001 0.00013 0.00003 0.00016 2.06943 R19 2.30945 -0.00005 0.00001 -0.00005 -0.00004 2.30941 R20 2.56996 0.00001 -0.00005 -0.00009 -0.00013 2.56982 R21 1.90829 -0.00001 -0.00005 -0.00006 -0.00011 1.90819 R22 1.91269 0.00000 -0.00001 -0.00003 -0.00004 1.91265 A1 1.97245 -0.00005 -0.00004 -0.00000 -0.00005 1.97240 A2 1.99716 0.00002 -0.00049 0.00046 -0.00004 1.99712 A3 1.96452 0.00005 -0.00017 0.00025 0.00008 1.96460 A4 2.00982 -0.00003 -0.00043 -0.00011 -0.00053 2.00929 A5 1.99139 -0.00001 0.00014 -0.00024 -0.00010 1.99129 A6 1.89777 -0.00001 -0.00012 0.00000 -0.00012 1.89765 A7 1.86075 0.00001 0.00004 -0.00016 -0.00012 1.86064 A8 1.83666 0.00003 0.00026 0.00039 0.00065 1.83732 A9 1.85540 0.00001 0.00016 0.00018 0.00035 1.85575 A10 2.14971 -0.00001 0.00013 0.00002 0.00014 2.14986 A11 1.98474 -0.00002 -0.00013 -0.00005 -0.00018 1.98457 A12 2.14823 0.00003 0.00000 0.00004 0.00004 2.14827 A13 1.84378 -0.00000 -0.00005 0.00005 0.00000 1.84378 A14 2.00458 -0.00008 -0.00029 -0.00028 -0.00057 2.00401 A15 1.99051 0.00000 0.00014 0.00001 0.00014 1.99065 A16 1.88752 0.00005 -0.00033 0.00033 -0.00000 1.88752 A17 1.86432 0.00003 0.00018 -0.00008 0.00011 1.86443 A18 1.84377 0.00002 0.00014 -0.00002 0.00012 1.84390 A19 1.86278 -0.00001 0.00019 0.00006 0.00026 1.86304 A20 2.16143 0.00001 0.00014 0.00000 0.00014 2.16158 A21 1.97472 -0.00003 -0.00011 -0.00009 -0.00020 1.97452 A22 2.14617 0.00002 -0.00005 0.00011 0.00005 2.14622 A23 1.84368 0.00002 0.00013 0.00012 0.00026 1.84393 A24 1.98099 -0.00003 -0.00005 -0.00023 -0.00028 1.98071 A25 1.98355 0.00000 0.00010 -0.00020 -0.00010 1.98344 A26 1.89850 0.00002 -0.00004 0.00017 0.00013 1.89863 A27 1.87747 0.00004 -0.00014 0.00024 0.00010 1.87757 A28 1.85223 -0.00002 0.00002 0.00015 0.00017 1.85240 A29 1.86311 -0.00000 0.00012 -0.00010 0.00001 1.86312 A30 2.11311 -0.00000 0.00016 -0.00016 0.00000 2.11312 A31 1.99391 -0.00005 -0.00024 0.00002 -0.00022 1.99369 A32 2.17597 0.00005 0.00007 0.00014 0.00022 2.17619 A33 2.06786 -0.00002 0.00021 -0.00020 -0.00003 2.06783 A34 2.08523 -0.00001 0.00033 -0.00019 0.00010 2.08533 A35 2.10413 0.00003 0.00048 0.00020 0.00063 2.10476 D1 -2.78115 0.00000 -0.00111 -0.00010 -0.00122 -2.78236 D2 1.34161 0.00002 -0.00093 0.00042 -0.00051 1.34109 D3 -0.72584 0.00002 -0.00114 0.00033 -0.00081 -0.72665 D4 1.22272 -0.00003 -0.00035 -0.00090 -0.00125 1.22147 D5 -0.93771 -0.00002 -0.00016 -0.00038 -0.00055 -0.93826 D6 -3.00516 -0.00002 -0.00037 -0.00047 -0.00084 -3.00600 D7 1.25404 -0.00002 -0.00025 0.00042 0.00017 1.25420 D8 -0.90616 0.00000 -0.00038 0.00075 0.00038 -0.90578 D9 -2.97529 -0.00002 -0.00048 0.00045 -0.00003 -2.97532 D10 -2.73354 0.00000 -0.00116 0.00131 0.00014 -2.73340 D11 1.38945 0.00003 -0.00129 0.00164 0.00035 1.38980 D12 -0.67969 0.00001 -0.00139 0.00134 -0.00005 -0.67974 D13 -2.61667 0.00002 -0.00123 0.00136 0.00014 -2.61654 D14 1.51358 -0.00000 -0.00108 0.00138 0.00031 1.51389 D15 -0.55917 -0.00001 -0.00126 0.00153 0.00027 -0.55890 D16 1.38333 0.00003 -0.00053 0.00069 0.00016 1.38349 D17 -0.76960 0.00001 -0.00038 0.00071 0.00033 -0.76927 D18 -2.84236 0.00000 -0.00056 0.00086 0.00029 -2.84206 D19 -2.84776 0.00001 0.00427 0.00326 0.00753 -2.84023 D20 0.32680 0.00001 0.00422 0.00313 0.00735 0.33415 D21 -0.61985 -0.00001 0.00418 0.00273 0.00691 -0.61294 D22 2.55471 -0.00001 0.00413 0.00260 0.00673 2.56144 D23 1.34608 0.00002 0.00449 0.00304 0.00754 1.35361 D24 -1.76255 0.00002 0.00444 0.00291 0.00735 -1.75519 D25 3.11924 0.00000 -0.00003 0.00016 0.00013 3.11937 D26 0.01059 0.00001 -0.00008 0.00003 -0.00006 0.01053 D27 -2.69719 0.00002 0.00377 0.00213 0.00590 -2.69129 D28 0.48789 0.00003 0.00440 0.00170 0.00611 0.49399 D29 -0.47139 -0.00001 0.00389 0.00187 0.00576 -0.46563 D30 2.71369 0.00000 0.00452 0.00145 0.00596 2.71965 D31 1.50754 -0.00001 0.00425 0.00190 0.00615 1.51369 D32 -1.59057 0.00001 0.00488 0.00147 0.00635 -1.58421 D33 3.09426 -0.00001 -0.00064 0.00034 -0.00030 3.09396 D34 -0.00429 0.00000 -0.00003 -0.00007 -0.00010 -0.00439 D35 -2.82450 0.00000 0.00104 -0.00121 -0.00017 -2.82467 D36 0.33724 -0.00001 0.00130 -0.00136 -0.00006 0.33718 D37 -0.61453 0.00001 0.00103 -0.00145 -0.00043 -0.61496 D38 2.54721 -0.00001 0.00128 -0.00160 -0.00032 2.54689 D39 1.37456 0.00001 0.00111 -0.00139 -0.00028 1.37428 D40 -1.74688 -0.00000 0.00136 -0.00154 -0.00018 -1.74706 D41 3.00771 0.00002 0.00161 -0.00016 0.00146 3.00917 D42 0.10752 0.00001 -0.00252 0.00070 -0.00183 0.10569 D43 -0.11289 0.00001 0.00188 -0.00031 0.00157 -0.11132 D44 -3.01309 -0.00000 -0.00225 0.00055 -0.00171 -3.01480 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.017535 0.001800 NO RMS Displacement 0.003278 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453469 0.000000 3 C 2.512801 1.523554 0.000000 4 O 3.627097 2.408607 1.209610 0.000000 5 O 2.719003 2.410028 1.352696 2.253756 0.000000 6 C 1.455566 2.425948 3.779303 4.816377 4.064225 7 C 2.509786 3.104934 4.304608 5.300752 4.503261 8 O 3.609055 4.039329 5.311910 6.201769 5.635774 9 O 2.740079 3.269284 4.043663 5.078883 3.916888 10 C 1.463101 2.451941 3.120652 4.129758 3.151139 11 C 2.509430 3.759580 4.212284 5.298351 3.764084 12 O 3.624231 4.818800 5.239326 6.241320 4.804363 13 N 2.715275 3.985372 4.310702 5.481098 3.567533 14 H 2.153605 1.102992 2.120934 2.577839 3.243165 15 H 2.083366 1.097186 2.098944 2.794011 2.947481 16 H 3.681821 3.227931 1.869661 2.277507 0.976514 17 H 2.154594 2.693947 4.196018 5.063112 4.762293 18 H 2.077621 3.349900 4.578022 5.678582 4.638792 19 H 3.695167 4.086002 4.803651 5.751173 4.684541 20 H 2.155283 2.982544 3.872868 4.740442 4.142827 21 H 2.090863 2.518015 2.673690 3.520544 2.703425 22 H 3.721431 4.975066 5.193438 6.342528 4.301953 23 H 2.291668 3.408085 3.676242 4.868538 2.904405 6 7 8 9 10 6 C 0.000000 7 C 1.522913 0.000000 8 O 2.415214 1.209287 0.000000 9 O 2.403425 1.354962 2.254252 0.000000 10 C 2.427683 3.770944 4.819643 4.033444 0.000000 11 C 3.166822 4.303110 5.374112 4.344934 1.537417 12 O 4.148920 5.366162 6.358558 5.503247 2.407612 13 N 3.278365 3.966322 5.078863 3.644230 2.434957 14 H 2.882485 3.763146 4.520300 4.201419 2.737936 15 H 2.536326 2.663925 3.430741 2.807042 3.377746 16 H 5.036083 5.426407 6.537031 4.755708 3.991241 17 H 1.102441 2.122851 2.560541 3.271465 2.903815 18 H 1.096932 2.103251 2.866208 2.868995 2.506877 19 H 3.223317 1.871712 2.277672 0.976500 5.006724 20 H 2.635033 4.140161 5.014270 4.702596 1.101101 21 H 3.343893 4.587821 5.669495 4.686895 1.095095 22 H 4.186606 4.744545 5.801599 4.315228 3.366410 23 H 2.945410 3.369359 4.535608 2.819363 2.545574 11 12 13 14 15 11 C 0.000000 12 O 1.222087 0.000000 13 N 1.359891 2.287864 0.000000 14 H 4.234590 5.128478 4.743411 0.000000 15 H 4.560826 5.682160 4.561756 1.760909 0.000000 16 H 4.529806 5.475965 4.321152 3.939666 3.709579 17 H 3.881082 4.706381 4.247584 2.733086 2.756828 18 H 2.741947 3.559064 2.864490 3.784100 3.592242 19 H 5.275845 6.414153 4.487950 4.986357 3.444281 20 H 2.144415 2.579925 3.269787 2.890446 3.870194 21 H 2.120997 2.808108 2.976774 2.704295 3.583352 22 H 2.044125 2.541720 1.009769 5.746664 5.520974 23 H 2.056312 3.172198 1.012129 4.319504 3.833822 16 17 18 19 20 16 H 0.000000 17 H 5.703944 0.000000 18 H 5.609897 1.765059 0.000000 19 H 5.447653 3.965818 3.649465 0.000000 20 H 4.957176 2.719293 2.607719 5.644847 0.000000 21 H 3.370434 3.752037 3.574794 5.654770 1.762567 22 H 4.942128 5.162301 3.640239 5.055085 4.127182 23 H 3.703986 3.998490 2.827664 3.663296 3.517316 21 22 23 21 H 0.000000 22 H 3.828773 0.000000 23 H 3.026207 1.756231 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.031748 -0.003921 -0.456185 2 6 0 -0.110006 1.408071 -0.770441 3 6 0 -1.189129 2.140812 0.016833 4 8 0 -1.642137 3.210910 -0.319070 5 8 0 -1.565068 1.502158 1.148459 6 6 0 1.326303 -0.545651 -0.842615 7 6 0 2.494720 -0.086046 0.019259 8 8 0 3.639540 -0.039243 -0.367488 9 8 0 2.132435 0.217366 1.289146 10 6 0 -1.082826 -0.838580 -0.905334 11 6 0 -1.324008 -2.069185 -0.015899 12 8 0 -1.976495 -3.020646 -0.418984 13 7 0 -0.776853 -1.976356 1.225595 14 1 0 -0.302331 1.614941 -1.836653 15 1 0 0.827687 1.920313 -0.521127 16 1 0 -2.236008 2.076828 1.564600 17 1 0 1.603569 -0.343230 -1.890244 18 1 0 1.287376 -1.636203 -0.731074 19 1 0 2.960487 0.452363 1.750294 20 1 0 -0.978943 -1.193200 -1.942579 21 1 0 -2.004266 -0.248233 -0.864436 22 1 0 -0.992784 -2.694471 1.901849 23 1 0 -0.345575 -1.108048 1.516193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7260830 0.6843285 0.4285121 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4443099209 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -720.298678486 A.U. after 9 cycles Convg = 0.8591D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000098858 RMS 0.000025289 Step number 51 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.37D+00 RLast= 2.35D-02 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00079 0.00098 0.00203 0.00509 0.00700 Eigenvalues --- 0.00863 0.01210 0.02111 0.02445 0.03617 Eigenvalues --- 0.03714 0.03972 0.04170 0.04496 0.05746 Eigenvalues --- 0.05924 0.06311 0.06450 0.06694 0.08549 Eigenvalues --- 0.09424 0.10482 0.10751 0.13838 0.14562 Eigenvalues --- 0.15009 0.15342 0.16201 0.16587 0.17214 Eigenvalues --- 0.20555 0.21932 0.23627 0.23863 0.24575 Eigenvalues --- 0.25318 0.25957 0.26102 0.30141 0.30926 Eigenvalues --- 0.32308 0.33773 0.34281 0.34406 0.34602 Eigenvalues --- 0.34944 0.35443 0.36139 0.36439 0.37667 Eigenvalues --- 0.39364 0.40846 0.58124 0.60811 0.62607 Eigenvalues --- 0.64890 0.75872 0.76739 0.82351 0.86276 Eigenvalues --- 0.94392 0.97770 1.135341000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.271 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.12760 -0.05748 -0.11962 0.08060 -0.05831 DIIS coeff's: 0.00115 0.10617 -0.07913 -0.00626 -0.00474 DIIS coeff's: 0.01003 Cosine: 0.543 > 0.500 Length: 1.896 GDIIS step was calculated using 11 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.00091529 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000340 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74666 0.00001 0.00005 0.00001 0.00005 2.74671 R2 2.75062 0.00004 -0.00005 0.00006 0.00001 2.75063 R3 2.76486 0.00005 0.00005 -0.00001 0.00004 2.76490 R4 2.87910 0.00001 0.00000 0.00004 0.00004 2.87914 R5 2.08435 -0.00000 -0.00002 0.00001 -0.00001 2.08434 R6 2.07338 0.00001 -0.00001 -0.00001 -0.00001 2.07337 R7 2.28583 0.00001 0.00000 -0.00001 -0.00001 2.28582 R8 2.55622 -0.00001 -0.00003 0.00002 -0.00001 2.55621 R9 1.84534 0.00005 0.00002 0.00002 0.00004 1.84538 R10 2.87789 0.00002 0.00001 0.00012 0.00013 2.87802 R11 2.08331 -0.00000 -0.00002 0.00002 -0.00000 2.08331 R12 2.07290 -0.00001 0.00001 -0.00005 -0.00004 2.07286 R13 2.28522 0.00005 0.00000 0.00002 0.00002 2.28524 R14 2.56051 -0.00010 -0.00007 -0.00012 -0.00019 2.56032 R15 1.84532 0.00006 0.00001 0.00003 0.00005 1.84536 R16 2.90530 0.00005 0.00002 0.00004 0.00006 2.90536 R17 2.08078 0.00002 -0.00002 0.00005 0.00003 2.08081 R18 2.06943 -0.00003 0.00001 -0.00007 -0.00006 2.06937 R19 2.30941 0.00000 -0.00001 0.00001 0.00001 2.30942 R20 2.56982 0.00005 -0.00001 0.00007 0.00005 2.56988 R21 1.90819 0.00003 -0.00002 0.00001 -0.00001 1.90818 R22 1.91265 0.00002 -0.00001 0.00002 0.00001 1.91266 A1 1.97240 -0.00006 0.00003 -0.00006 -0.00003 1.97237 A2 1.99712 0.00001 0.00011 -0.00003 0.00009 1.99720 A3 1.96460 0.00006 -0.00007 0.00024 0.00018 1.96478 A4 2.00929 -0.00003 -0.00005 -0.00022 -0.00028 2.00901 A5 1.99129 0.00001 -0.00007 0.00008 0.00002 1.99130 A6 1.89765 -0.00001 -0.00005 -0.00010 -0.00015 1.89751 A7 1.86064 0.00001 -0.00006 0.00018 0.00012 1.86076 A8 1.83732 0.00002 0.00012 0.00005 0.00018 1.83749 A9 1.85575 0.00000 0.00013 0.00003 0.00016 1.85590 A10 2.14986 0.00002 0.00003 0.00010 0.00013 2.14999 A11 1.98457 -0.00005 -0.00003 -0.00014 -0.00017 1.98440 A12 2.14827 0.00003 0.00000 0.00003 0.00003 2.14830 A13 1.84378 0.00000 0.00003 0.00003 0.00006 1.84384 A14 2.00401 -0.00004 -0.00011 -0.00002 -0.00013 2.00388 A15 1.99065 -0.00001 0.00003 -0.00013 -0.00010 1.99055 A16 1.88752 0.00003 -0.00006 -0.00007 -0.00013 1.88739 A17 1.86443 0.00001 0.00006 -0.00000 0.00006 1.86449 A18 1.84390 0.00002 0.00004 0.00012 0.00016 1.84405 A19 1.86304 -0.00000 0.00004 0.00014 0.00018 1.86322 A20 2.16158 0.00003 0.00003 0.00009 0.00012 2.16170 A21 1.97452 -0.00004 -0.00009 0.00003 -0.00006 1.97446 A22 2.14622 0.00001 0.00005 -0.00012 -0.00006 2.14616 A23 1.84393 0.00000 0.00003 0.00011 0.00015 1.84408 A24 1.98071 0.00005 0.00001 0.00009 0.00010 1.98081 A25 1.98344 -0.00001 -0.00010 0.00007 -0.00003 1.98342 A26 1.89863 -0.00001 0.00005 0.00006 0.00011 1.89874 A27 1.87757 0.00001 0.00004 -0.00006 -0.00002 1.87756 A28 1.85240 -0.00004 -0.00000 -0.00007 -0.00008 1.85232 A29 1.86312 -0.00000 0.00001 -0.00012 -0.00011 1.86301 A30 2.11312 -0.00002 0.00004 0.00000 0.00004 2.11316 A31 1.99369 0.00004 -0.00006 0.00004 -0.00001 1.99367 A32 2.17619 -0.00002 0.00002 -0.00004 -0.00002 2.17616 A33 2.06783 0.00000 0.00012 -0.00005 0.00005 2.06788 A34 2.08533 0.00001 0.00005 0.00001 0.00003 2.08536 A35 2.10476 -0.00001 0.00023 -0.00009 0.00012 2.10487 D1 -2.78236 0.00001 -0.00011 -0.00038 -0.00049 -2.78285 D2 1.34109 0.00001 0.00008 -0.00051 -0.00044 1.34066 D3 -0.72665 0.00001 -0.00002 -0.00053 -0.00054 -0.72719 D4 1.22147 -0.00003 -0.00015 -0.00065 -0.00080 1.22067 D5 -0.93826 -0.00003 0.00003 -0.00078 -0.00075 -0.93901 D6 -3.00600 -0.00003 -0.00006 -0.00080 -0.00085 -3.00686 D7 1.25420 -0.00003 -0.00016 0.00022 0.00005 1.25426 D8 -0.90578 -0.00000 -0.00018 0.00035 0.00017 -0.90561 D9 -2.97532 -0.00001 -0.00022 0.00030 0.00008 -2.97524 D10 -2.73340 -0.00001 -0.00003 0.00035 0.00032 -2.73309 D11 1.38980 0.00002 -0.00005 0.00048 0.00043 1.39023 D12 -0.67974 0.00001 -0.00009 0.00043 0.00035 -0.67940 D13 -2.61654 0.00003 0.00028 0.00064 0.00092 -2.61561 D14 1.51389 -0.00001 0.00030 0.00059 0.00089 1.51477 D15 -0.55890 0.00000 0.00031 0.00065 0.00096 -0.55794 D16 1.38349 0.00004 0.00019 0.00052 0.00071 1.38420 D17 -0.76927 -0.00000 0.00020 0.00047 0.00068 -0.76859 D18 -2.84206 0.00001 0.00022 0.00053 0.00076 -2.84131 D19 -2.84023 -0.00002 0.00028 0.00064 0.00092 -2.83930 D20 0.33415 0.00001 0.00014 0.00093 0.00107 0.33522 D21 -0.61294 -0.00002 0.00011 0.00073 0.00084 -0.61210 D22 2.56144 0.00001 -0.00004 0.00102 0.00099 2.56242 D23 1.35361 -0.00001 0.00029 0.00085 0.00114 1.35476 D24 -1.75519 0.00002 0.00014 0.00115 0.00129 -1.75390 D25 3.11937 -0.00001 0.00016 -0.00024 -0.00007 3.11930 D26 0.01053 0.00002 0.00002 0.00006 0.00007 0.01060 D27 -2.69129 0.00001 0.00046 0.00065 0.00111 -2.69018 D28 0.49399 0.00003 0.00061 0.00069 0.00129 0.49528 D29 -0.46563 -0.00002 0.00047 0.00045 0.00093 -0.46470 D30 2.71965 -0.00001 0.00062 0.00049 0.00111 2.72076 D31 1.51369 -0.00001 0.00057 0.00067 0.00123 1.51493 D32 -1.58421 0.00001 0.00071 0.00071 0.00142 -1.58279 D33 3.09396 -0.00001 -0.00007 -0.00027 -0.00035 3.09361 D34 -0.00439 0.00000 0.00007 -0.00024 -0.00017 -0.00456 D35 -2.82467 -0.00000 0.00024 -0.00049 -0.00025 -2.82491 D36 0.33718 -0.00001 0.00021 -0.00068 -0.00047 0.33671 D37 -0.61496 0.00002 0.00016 -0.00038 -0.00022 -0.61518 D38 2.54689 0.00001 0.00012 -0.00057 -0.00045 2.54645 D39 1.37428 0.00000 0.00018 -0.00057 -0.00039 1.37388 D40 -1.74706 -0.00000 0.00015 -0.00076 -0.00062 -1.74768 D41 3.00917 0.00002 0.00094 0.00000 0.00094 3.01011 D42 0.10569 0.00001 -0.00061 0.00061 -0.00000 0.10569 D43 -0.11132 0.00001 0.00090 -0.00020 0.00070 -0.11061 D44 -3.01480 0.00000 -0.00065 0.00041 -0.00024 -3.01504 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003568 0.001800 NO RMS Displacement 0.000915 0.001200 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453498 0.000000 3 C 2.512623 1.523575 0.000000 4 O 3.626909 2.408707 1.209606 0.000000 5 O 2.718692 2.409910 1.352690 2.253766 0.000000 6 C 1.455571 2.425951 3.779271 4.816466 4.063897 7 C 2.509743 3.104870 4.304716 5.301229 4.502770 8 O 3.608904 4.038737 5.311521 6.201707 5.634940 9 O 2.740235 3.270129 4.044833 5.080632 3.917022 10 C 1.463121 2.452051 3.120069 4.128904 3.150623 11 C 2.509556 3.759525 4.211178 5.296901 3.762711 12 O 3.624388 4.818841 5.238148 6.239656 4.802951 13 N 2.715343 3.985119 4.309583 5.479757 3.565939 14 H 2.153637 1.102987 2.121039 2.577898 3.243364 15 H 2.083281 1.097180 2.099093 2.794694 2.946930 16 H 3.681494 3.227905 1.869713 2.277593 0.976534 17 H 2.154531 2.693781 4.195822 5.063019 4.761904 18 H 2.077516 3.349825 4.577797 5.678385 4.638339 19 H 3.695312 4.086745 4.804777 5.753036 4.684531 20 H 2.155296 2.983044 3.872745 4.740107 4.142646 21 H 2.090939 2.517978 2.673011 3.519275 2.703439 22 H 3.721469 4.974842 5.192440 6.341269 4.300538 23 H 2.291648 3.407717 3.675374 4.867583 2.903106 6 7 8 9 10 6 C 0.000000 7 C 1.522982 0.000000 8 O 2.415361 1.209297 0.000000 9 O 2.403350 1.354861 2.254133 0.000000 10 C 2.427848 3.770998 4.819850 4.033193 0.000000 11 C 3.167542 4.303513 5.375063 4.344183 1.537450 12 O 4.149732 5.366696 6.359824 5.502426 2.407673 13 N 3.279006 3.966567 5.079664 3.643076 2.434997 14 H 2.882295 3.762865 4.519388 4.202084 2.738374 15 H 2.536377 2.663772 3.429935 2.807942 3.377800 16 H 5.035808 5.426088 6.536355 4.756103 3.990465 17 H 1.102441 2.122956 2.560619 3.271604 2.904121 18 H 1.096911 2.103418 2.866927 2.868385 2.506842 19 H 3.223358 1.871740 2.277660 0.976524 5.006523 20 H 2.634993 4.140142 5.014482 4.702251 1.101119 21 H 3.343947 4.587874 5.669465 4.687098 1.095064 22 H 4.187048 4.744533 5.802230 4.313635 3.366510 23 H 2.945695 3.369205 4.535764 2.818158 2.545638 11 12 13 14 15 11 C 0.000000 12 O 1.222091 0.000000 13 N 1.359920 2.287879 0.000000 14 H 4.234958 5.129034 4.743501 0.000000 15 H 4.560643 5.682141 4.561165 1.761003 0.000000 16 H 4.527938 5.473891 4.319125 3.939951 3.709288 17 H 3.882089 4.707651 4.248390 2.732642 2.756910 18 H 2.742847 3.560017 2.865526 3.783883 3.592207 19 H 5.275158 6.413395 4.486814 4.986964 3.445072 20 H 2.144445 2.580046 3.269734 2.891414 3.870765 21 H 2.120946 2.807940 2.977003 2.704448 3.583262 22 H 2.044176 2.541743 1.009765 5.746805 5.520303 23 H 2.056363 3.172244 1.012136 4.319384 3.832948 16 17 18 19 20 16 H 0.000000 17 H 5.703614 0.000000 18 H 5.609409 1.765163 0.000000 19 H 5.447951 3.966088 3.649077 0.000000 20 H 4.956788 2.719625 2.607138 5.644603 0.000000 21 H 3.370053 3.751949 3.574752 5.654960 1.762485 22 H 4.940199 5.162969 3.641033 5.053410 4.127095 23 H 3.702477 3.998797 2.828287 3.662082 3.517247 21 22 23 21 H 0.000000 22 H 3.829240 0.000000 23 H 3.026650 1.756291 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.032134 -0.003741 -0.456543 2 6 0 -0.108450 1.408552 -0.770103 3 6 0 -1.187607 2.141273 0.017183 4 8 0 -1.640656 3.211410 -0.318526 5 8 0 -1.563352 1.502463 1.148779 6 6 0 1.326299 -0.546287 -0.843154 7 6 0 2.494926 -0.087969 0.019245 8 8 0 3.639749 -0.040681 -0.367464 9 8 0 2.132819 0.213445 1.289550 10 6 0 -1.083227 -0.837322 -0.905805 11 6 0 -1.326128 -2.067493 -0.016182 12 8 0 -1.979770 -3.018211 -0.419163 13 7 0 -0.778790 -1.975256 1.225307 14 1 0 -0.300084 1.616160 -1.836290 15 1 0 0.829502 1.919863 -0.519881 16 1 0 -2.234296 2.077010 1.565130 17 1 0 1.603785 -0.343344 -1.890623 18 1 0 1.286349 -1.636842 -0.732221 19 1 0 2.960910 0.447472 1.751172 20 1 0 -0.979411 -1.192293 -1.942955 21 1 0 -2.004069 -0.246066 -0.865420 22 1 0 -0.995022 -2.693384 1.901444 23 1 0 -0.346268 -1.107523 1.515797 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7263767 0.6841252 0.4285640 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4586217436 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -720.298679078 A.U. after 8 cycles Convg = 0.4955D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000044748 RMS 0.000017686 Step number 52 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.03D+00 RLast= 5.06D-03 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00073 0.00100 0.00194 0.00532 0.00679 Eigenvalues --- 0.00754 0.01183 0.02091 0.02303 0.03649 Eigenvalues --- 0.03731 0.03965 0.04213 0.04524 0.05619 Eigenvalues --- 0.05893 0.06386 0.06452 0.06694 0.08112 Eigenvalues --- 0.09432 0.10564 0.11156 0.14112 0.14565 Eigenvalues --- 0.14983 0.15519 0.16234 0.16554 0.17278 Eigenvalues --- 0.20611 0.21717 0.23341 0.23817 0.24651 Eigenvalues --- 0.25321 0.25773 0.26136 0.29718 0.31014 Eigenvalues --- 0.32703 0.33984 0.34253 0.34362 0.34534 Eigenvalues --- 0.34954 0.35456 0.35622 0.36909 0.37589 Eigenvalues --- 0.39416 0.42362 0.57130 0.60821 0.62662 Eigenvalues --- 0.64655 0.73409 0.76733 0.82049 0.84650 Eigenvalues --- 0.94444 0.97633 1.102271000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cosine: 0.261 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56112 -0.28548 -0.35971 0.00862 0.09763 DIIS coeff's: -0.00970 -0.02853 0.03295 -0.00912 -0.01247 DIIS coeff's: 0.00493 -0.00495 0.00472 Cosine: 0.654 > 0.500 Length: 1.574 GDIIS step was calculated using 13 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.00120425 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74671 0.00001 -0.00001 -0.00000 -0.00001 2.74670 R2 2.75063 0.00003 -0.00002 -0.00004 -0.00006 2.75057 R3 2.76490 0.00002 0.00000 -0.00009 -0.00009 2.76481 R4 2.87914 0.00001 0.00005 0.00003 0.00007 2.87921 R5 2.08434 -0.00000 -0.00003 0.00001 -0.00002 2.08433 R6 2.07337 0.00001 0.00001 0.00002 0.00003 2.07340 R7 2.28582 0.00000 -0.00001 -0.00001 -0.00001 2.28581 R8 2.55621 -0.00001 -0.00002 -0.00000 -0.00002 2.55620 R9 1.84538 0.00003 0.00005 0.00000 0.00005 1.84544 R10 2.87802 -0.00001 0.00011 -0.00000 0.00011 2.87813 R11 2.08331 -0.00000 0.00001 -0.00000 0.00000 2.08331 R12 2.07286 -0.00000 -0.00004 0.00001 -0.00003 2.07283 R13 2.28524 0.00004 0.00001 0.00002 0.00003 2.28528 R14 2.56032 -0.00003 -0.00017 -0.00001 -0.00018 2.56014 R15 1.84536 0.00003 0.00006 0.00001 0.00007 1.84543 R16 2.90536 0.00003 0.00007 0.00003 0.00010 2.90546 R17 2.08081 0.00001 0.00001 0.00001 0.00001 2.08083 R18 2.06937 -0.00001 -0.00004 0.00001 -0.00003 2.06934 R19 2.30942 -0.00001 -0.00001 -0.00000 -0.00001 2.30941 R20 2.56988 0.00001 -0.00002 0.00003 0.00001 2.56988 R21 1.90818 0.00003 -0.00001 0.00003 0.00002 1.90820 R22 1.91266 0.00001 0.00000 0.00001 0.00001 1.91267 A1 1.97237 -0.00004 -0.00001 0.00014 0.00014 1.97251 A2 1.99720 0.00002 0.00028 0.00007 0.00035 1.99755 A3 1.96478 0.00003 0.00025 0.00010 0.00034 1.96512 A4 2.00901 0.00003 -0.00009 0.00003 -0.00006 2.00895 A5 1.99130 -0.00000 -0.00008 0.00006 -0.00003 1.99128 A6 1.89751 -0.00001 -0.00003 0.00003 -0.00000 1.89750 A7 1.86076 -0.00001 0.00002 0.00002 0.00004 1.86080 A8 1.83749 -0.00001 0.00014 -0.00007 0.00007 1.83756 A9 1.85590 0.00000 0.00008 -0.00009 -0.00001 1.85589 A10 2.14999 0.00000 0.00006 0.00005 0.00011 2.15010 A11 1.98440 -0.00002 -0.00010 -0.00005 -0.00016 1.98424 A12 2.14830 0.00001 0.00004 0.00000 0.00004 2.14835 A13 1.84384 -0.00001 0.00005 0.00002 0.00007 1.84391 A14 2.00388 -0.00004 -0.00014 -0.00007 -0.00021 2.00366 A15 1.99055 -0.00000 -0.00008 0.00009 0.00001 1.99056 A16 1.88739 0.00004 0.00009 -0.00000 0.00009 1.88749 A17 1.86449 0.00001 -0.00002 -0.00001 -0.00003 1.86445 A18 1.84405 0.00001 0.00008 0.00001 0.00010 1.84415 A19 1.86322 -0.00001 0.00009 -0.00002 0.00008 1.86330 A20 2.16170 0.00001 0.00008 -0.00004 0.00004 2.16173 A21 1.97446 -0.00004 -0.00007 -0.00004 -0.00011 1.97434 A22 2.14616 0.00004 -0.00001 0.00008 0.00008 2.14623 A23 1.84408 -0.00002 0.00008 -0.00005 0.00004 1.84412 A24 1.98081 0.00002 -0.00002 0.00008 0.00007 1.98088 A25 1.98342 -0.00000 -0.00004 0.00011 0.00007 1.98349 A26 1.89874 -0.00001 0.00009 -0.00008 0.00001 1.89875 A27 1.87756 0.00001 0.00007 -0.00004 0.00003 1.87758 A28 1.85232 -0.00002 -0.00001 -0.00006 -0.00007 1.85225 A29 1.86301 -0.00000 -0.00010 -0.00003 -0.00013 1.86288 A30 2.11316 -0.00003 -0.00002 -0.00005 -0.00007 2.11309 A31 1.99367 0.00004 -0.00000 0.00004 0.00004 1.99371 A32 2.17616 -0.00000 0.00003 0.00001 0.00003 2.17620 A33 2.06788 0.00000 -0.00001 0.00000 0.00000 2.06788 A34 2.08536 0.00002 -0.00004 0.00007 0.00004 2.08540 A35 2.10487 -0.00002 0.00004 -0.00006 -0.00002 2.10486 D1 -2.78285 0.00001 -0.00000 0.00012 0.00012 -2.78273 D2 1.34066 0.00000 0.00013 0.00001 0.00014 1.34079 D3 -0.72719 0.00001 0.00010 0.00007 0.00017 -0.72703 D4 1.22067 -0.00001 -0.00062 -0.00023 -0.00084 1.21983 D5 -0.93901 -0.00002 -0.00049 -0.00033 -0.00083 -0.93983 D6 -3.00686 -0.00002 -0.00052 -0.00028 -0.00080 -3.00765 D7 1.25426 -0.00003 0.00031 -0.00016 0.00015 1.25441 D8 -0.90561 -0.00000 0.00052 -0.00015 0.00037 -0.90524 D9 -2.97524 -0.00002 0.00039 -0.00019 0.00020 -2.97504 D10 -2.73309 -0.00000 0.00093 0.00017 0.00110 -2.73199 D11 1.39023 0.00002 0.00114 0.00017 0.00132 1.39154 D12 -0.67940 0.00001 0.00101 0.00014 0.00115 -0.67825 D13 -2.61561 0.00002 0.00092 0.00061 0.00153 -2.61409 D14 1.51477 -0.00001 0.00087 0.00050 0.00137 1.51615 D15 -0.55794 -0.00000 0.00096 0.00053 0.00149 -0.55645 D16 1.38420 0.00002 0.00043 0.00024 0.00067 1.38487 D17 -0.76859 -0.00000 0.00038 0.00014 0.00052 -0.76808 D18 -2.84131 0.00001 0.00047 0.00016 0.00063 -2.84068 D19 -2.83930 -0.00002 0.00064 0.00036 0.00100 -2.83830 D20 0.33522 0.00001 0.00072 0.00038 0.00110 0.33632 D21 -0.61210 -0.00001 0.00048 0.00048 0.00095 -0.61115 D22 2.56242 0.00002 0.00056 0.00049 0.00105 2.56347 D23 1.35476 -0.00002 0.00063 0.00036 0.00099 1.35575 D24 -1.75390 0.00001 0.00071 0.00038 0.00109 -1.75282 D25 3.11930 -0.00001 0.00000 -0.00006 -0.00006 3.11923 D26 0.01060 0.00001 0.00008 -0.00005 0.00003 0.01063 D27 -2.69018 0.00002 0.00058 0.00052 0.00110 -2.68909 D28 0.49528 0.00002 0.00055 0.00053 0.00108 0.49636 D29 -0.46470 -0.00001 0.00035 0.00057 0.00093 -0.46378 D30 2.72076 -0.00000 0.00033 0.00058 0.00091 2.72167 D31 1.51493 -0.00001 0.00048 0.00055 0.00104 1.51597 D32 -1.58279 -0.00001 0.00046 0.00056 0.00102 -1.58177 D33 3.09361 0.00000 -0.00001 0.00001 -0.00000 3.09361 D34 -0.00456 0.00001 -0.00003 0.00002 -0.00002 -0.00457 D35 -2.82491 -0.00001 -0.00036 -0.00040 -0.00076 -2.82568 D36 0.33671 -0.00001 -0.00057 -0.00031 -0.00088 0.33583 D37 -0.61518 0.00001 -0.00037 -0.00023 -0.00060 -0.61578 D38 2.54645 0.00001 -0.00058 -0.00013 -0.00071 2.54574 D39 1.37388 0.00000 -0.00045 -0.00031 -0.00077 1.37312 D40 -1.74768 0.00000 -0.00066 -0.00022 -0.00088 -1.74856 D41 3.01011 0.00000 0.00047 -0.00010 0.00036 3.01048 D42 0.10569 0.00000 0.00038 -0.00012 0.00026 0.10595 D43 -0.11061 0.00000 0.00025 -0.00001 0.00025 -0.11037 D44 -3.01504 0.00000 0.00016 -0.00002 0.00014 -3.01490 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004537 0.001800 NO RMS Displacement 0.001204 0.001200 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453491 0.000000 3 C 2.512598 1.523612 0.000000 4 O 3.626817 2.408807 1.209600 0.000000 5 O 2.718665 2.409811 1.352681 2.253779 0.000000 6 C 1.455539 2.426028 3.779292 4.816610 4.063585 7 C 2.509593 3.104880 4.304555 5.301521 4.501703 8 O 3.608635 4.038235 5.310856 6.201458 5.633486 9 O 2.740144 3.270783 4.045296 5.081777 3.916018 10 C 1.463074 2.452279 3.119870 4.128446 3.150534 11 C 2.509619 3.759380 4.210063 5.295496 3.761280 12 O 3.624492 4.818814 5.236872 6.237947 4.801293 13 N 2.715335 3.984583 4.308255 5.478243 3.564153 14 H 2.153606 1.102977 2.121096 2.577847 3.243544 15 H 2.083283 1.097194 2.099189 2.795240 2.946422 16 H 3.681454 3.227907 1.869771 2.277695 0.976563 17 H 2.154511 2.693761 4.195829 5.063123 4.761704 18 H 2.077545 3.349889 4.577816 5.678398 4.638208 19 H 3.695183 4.087193 4.804980 5.754046 4.683120 20 H 2.155311 2.983967 3.873266 4.740488 4.143016 21 H 2.090892 2.517909 2.672723 3.518405 2.704006 22 H 3.721469 4.974240 5.190908 6.339478 4.298462 23 H 2.291569 3.406961 3.674199 4.866339 2.901601 6 7 8 9 10 6 C 0.000000 7 C 1.523039 0.000000 8 O 2.415453 1.209316 0.000000 9 O 2.403232 1.354766 2.254110 0.000000 10 C 2.428060 3.770849 4.819969 4.032328 0.000000 11 C 3.168297 4.303353 5.375591 4.342279 1.537504 12 O 4.150818 5.366936 6.361025 5.500591 2.407672 13 N 3.279360 3.965691 5.079377 3.640255 2.435078 14 H 2.882431 3.763063 4.519083 4.202847 2.739005 15 H 2.536447 2.663841 3.429200 2.809145 3.377989 16 H 5.035556 5.425155 6.534995 4.755294 3.990180 17 H 1.102442 2.122981 2.560516 3.271628 2.904993 18 H 1.096896 2.103530 2.867468 2.867867 2.506863 19 H 3.223334 1.871709 2.277695 0.976559 5.005731 20 H 2.635205 4.140282 5.015034 4.701630 1.101127 21 H 3.343991 4.587679 5.669298 4.686598 1.095048 22 H 4.187449 4.743566 5.801950 4.310402 3.366613 23 H 2.945553 3.367740 4.534604 2.815107 2.545774 11 12 13 14 15 11 C 0.000000 12 O 1.222087 0.000000 13 N 1.359924 2.287900 0.000000 14 H 4.235436 5.129770 4.743483 0.000000 15 H 4.560419 5.682131 4.560333 1.761000 0.000000 16 H 4.526077 5.471593 4.316975 3.940208 3.709011 17 H 3.883719 4.709942 4.249281 2.732763 2.756693 18 H 2.744030 3.561453 2.866736 3.783925 3.592302 19 H 5.273328 6.411649 4.483964 4.987619 3.445974 20 H 2.144518 2.580205 3.269663 2.893019 3.871706 21 H 2.120927 2.807571 2.977398 2.704492 3.583195 22 H 2.044189 2.541774 1.009774 5.746774 5.519340 23 H 2.056396 3.172275 1.012144 4.319008 3.831725 16 17 18 19 20 16 H 0.000000 17 H 5.703494 0.000000 18 H 5.609260 1.765202 0.000000 19 H 5.446700 3.966168 3.648794 0.000000 20 H 4.957033 2.720948 2.606488 5.644145 0.000000 21 H 3.370335 3.752315 3.574775 5.654432 1.762393 22 H 4.937580 5.163981 3.642379 5.049981 4.127040 23 H 3.700836 3.998879 2.829053 3.658985 3.517193 21 22 23 21 H 0.000000 22 H 3.829677 0.000000 23 H 3.027288 1.756297 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.032504 -0.003577 -0.457618 2 6 0 -0.108136 1.408952 -0.770056 3 6 0 -1.187580 2.140872 0.017655 4 8 0 -1.641494 3.210758 -0.317663 5 8 0 -1.562373 1.501555 1.149268 6 6 0 1.326778 -0.545822 -0.844164 7 6 0 2.494901 -0.088148 0.019358 8 8 0 3.639822 -0.039375 -0.366934 9 8 0 2.132127 0.210791 1.289956 10 6 0 -1.082938 -0.837108 -0.906616 11 6 0 -1.326441 -2.066763 -0.016351 12 8 0 -1.980939 -3.017126 -0.418767 13 7 0 -0.778491 -1.974505 1.224872 14 1 0 -0.299568 1.617383 -1.836110 15 1 0 0.829746 1.920137 -0.519252 16 1 0 -2.233583 2.075501 1.566088 17 1 0 1.604826 -0.341760 -1.891269 18 1 0 1.286807 -1.636473 -0.734325 19 1 0 2.959887 0.444635 1.752339 20 1 0 -0.979131 -1.192636 -1.943585 21 1 0 -2.003634 -0.245618 -0.866747 22 1 0 -0.994766 -2.692378 1.901280 23 1 0 -0.345320 -1.106956 1.514967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7266673 0.6840378 0.4286772 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4936530930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RB+HF-LYP) = -720.298679269 A.U. after 8 cycles Convg = 0.5093D-08 -V/T = 2.0089 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000043201 RMS 0.000013018 Step number 53 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.34D+00 RLast= 5.57D-03 DXMaxT set to 1.25D-01 Eigenvalues --- 0.00072 0.00099 0.00188 0.00536 0.00695 Eigenvalues --- 0.00734 0.01168 0.02042 0.02279 0.03644 Eigenvalues --- 0.03726 0.03952 0.04224 0.04567 0.05683 Eigenvalues --- 0.05890 0.06333 0.06459 0.06695 0.07732 Eigenvalues --- 0.09451 0.10631 0.11269 0.14128 0.14468 Eigenvalues --- 0.15021 0.15406 0.16233 0.16519 0.17421 Eigenvalues --- 0.20600 0.21460 0.23223 0.23840 0.24627 Eigenvalues --- 0.25466 0.25682 0.26658 0.30003 0.31256 Eigenvalues --- 0.32634 0.33981 0.34032 0.34331 0.34471 Eigenvalues --- 0.34969 0.35155 0.35452 0.37039 0.37562 Eigenvalues --- 0.39417 0.42435 0.57049 0.60751 0.62608 Eigenvalues --- 0.64716 0.72726 0.76754 0.82462 0.86665 Eigenvalues --- 0.94442 0.97201 1.069031000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.24830 -0.14914 -0.14068 0.02026 0.00954 DIIS coeff's: 0.02241 0.02049 -0.02627 -0.04083 0.03562 DIIS coeff's: 0.01364 -0.01041 -0.00541 0.00248 Cosine: 0.572 > 0.500 Length: 1.921 GDIIS step was calculated using 14 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.00036241 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.74670 -0.00000 -0.00002 -0.00004 -0.00007 2.74663 R2 2.75057 0.00003 0.00001 -0.00000 0.00001 2.75058 R3 2.76481 0.00002 -0.00003 0.00001 -0.00002 2.76479 R4 2.87921 -0.00000 0.00002 -0.00002 0.00000 2.87921 R5 2.08433 0.00000 0.00000 0.00000 0.00001 2.08433 R6 2.07340 0.00001 0.00001 0.00002 0.00003 2.07342 R7 2.28581 0.00000 -0.00000 0.00000 -0.00000 2.28581 R8 2.55620 0.00000 0.00000 0.00000 0.00001 2.55620 R9 1.84544 0.00000 0.00001 -0.00001 0.00001 1.84544 R10 2.87813 -0.00002 0.00003 -0.00002 0.00001 2.87813 R11 2.08331 -0.00001 0.00001 -0.00001 -0.00000 2.08331 R12 2.07283 0.00000 -0.00002 0.00002 0.00000 2.07284 R13 2.28528 0.00002 0.00001 0.00000 0.00001 2.28529 R14 2.56014 0.00004 -0.00003 0.00004 0.00001 2.56014 R15 1.84543 0.00000 0.00002 -0.00001 0.00002 1.84544 R16 2.90546 0.00001 0.00002 -0.00000 0.00001 2.90547 R17 2.08083 -0.00000 0.00001 -0.00001 -0.00000 2.08083 R18 2.06934 0.00000 -0.00001 0.00001 -0.00000 2.06934 R19 2.30941 0.00000 0.00000 0.00001 0.00001 2.30942 R20 2.56988 -0.00002 0.00000 -0.00003 -0.00002 2.56986 R21 1.90820 0.00002 0.00002 0.00000 0.00002 1.90821 R22 1.91267 0.00000 0.00001 -0.00001 0.00000 1.91268 A1 1.97251 -0.00003 -0.00000 -0.00001 -0.00001 1.97250 A2 1.99755 0.00001 0.00006 0.00002 0.00008 1.99763 A3 1.96512 0.00002 0.00014 -0.00001 0.00013 1.96525 A4 2.00895 0.00004 -0.00000 0.00003 0.00002 2.00897 A5 1.99128 0.00000 0.00001 0.00004 0.00005 1.99133 A6 1.89750 -0.00001 0.00002 -0.00001 0.00001 1.89751 A7 1.86080 -0.00002 0.00006 -0.00005 0.00002 1.86082 A8 1.83756 -0.00002 -0.00007 -0.00001 -0.00008 1.83749 A9 1.85589 0.00000 -0.00003 -0.00001 -0.00004 1.85585 A10 2.15010 -0.00001 0.00002 -0.00003 -0.00001 2.15009 A11 1.98424 0.00001 -0.00002 0.00000 -0.00002 1.98422 A12 2.14835 0.00001 0.00000 0.00002 0.00003 2.14837 A13 1.84391 -0.00001 0.00000 -0.00003 -0.00003 1.84388 A14 2.00366 -0.00002 -0.00004 -0.00001 -0.00005 2.00361 A15 1.99056 -0.00000 -0.00003 -0.00000 -0.00003 1.99054 A16 1.88749 0.00003 0.00007 0.00001 0.00008 1.88756 A17 1.86445 0.00000 -0.00003 0.00001 -0.00002 1.86443 A18 1.84415 0.00000 0.00002 0.00003 0.00005 1.84420 A19 1.86330 -0.00001 0.00002 -0.00003 -0.00001 1.86328 A20 2.16173 0.00000 0.00001 0.00002 0.00004 2.16177 A21 1.97434 -0.00002 -0.00001 -0.00002 -0.00003 1.97431 A22 2.14623 0.00001 -0.00000 -0.00001 -0.00001 2.14622 A23 1.84412 -0.00001 0.00000 -0.00001 -0.00000 1.84411 A24 1.98088 0.00002 -0.00002 0.00001 -0.00001 1.98087 A25 1.98349 -0.00000 0.00007 -0.00003 0.00004 1.98353 A26 1.89875 -0.00001 -0.00002 0.00000 -0.00002 1.89873 A27 1.87758 -0.00000 0.00002 0.00003 0.00005 1.87763 A28 1.85225 -0.00001 -0.00001 -0.00000 -0.00001 1.85224 A29 1.86288 -0.00000 -0.00004 -0.00001 -0.00006 1.86283 A30 2.11309 -0.00003 -0.00003 -0.00002 -0.00005 2.11304 A31 1.99371 0.00003 0.00004 0.00002 0.00005 1.99376 A32 2.17620 -0.00001 -0.00001 0.00001 -0.00000 2.17620 A33 2.06788 -0.00000 -0.00002 -0.00000 -0.00001 2.06787 A34 2.08540 0.00001 0.00002 0.00000 0.00003 2.08543 A35 2.10486 -0.00001 -0.00007 -0.00001 -0.00008 2.10478 D1 -2.78273 0.00001 -0.00000 -0.00014 -0.00014 -2.78288 D2 1.34079 0.00000 -0.00009 -0.00014 -0.00023 1.34056 D3 -0.72703 0.00001 -0.00008 -0.00014 -0.00022 -0.72724 D4 1.21983 -0.00000 -0.00026 -0.00013 -0.00039 1.21943 D5 -0.93983 -0.00001 -0.00035 -0.00013 -0.00048 -0.94031 D6 -3.00765 -0.00001 -0.00033 -0.00013 -0.00047 -3.00812 D7 1.25441 -0.00002 0.00020 -0.00018 0.00002 1.25443 D8 -0.90524 -0.00000 0.00031 -0.00019 0.00012 -0.90512 D9 -2.97504 -0.00001 0.00025 -0.00015 0.00010 -2.97493 D10 -2.73199 -0.00001 0.00041 -0.00017 0.00025 -2.73175 D11 1.39154 0.00001 0.00052 -0.00018 0.00034 1.39189 D12 -0.67825 0.00000 0.00046 -0.00014 0.00032 -0.67792 D13 -2.61409 0.00000 0.00031 0.00014 0.00045 -2.61363 D14 1.51615 -0.00001 0.00025 0.00012 0.00037 1.51651 D15 -0.55645 -0.00000 0.00027 0.00015 0.00042 -0.55603 D16 1.38487 0.00001 0.00013 0.00015 0.00027 1.38515 D17 -0.76808 -0.00000 0.00006 0.00012 0.00018 -0.76789 D18 -2.84068 0.00001 0.00009 0.00015 0.00024 -2.84044 D19 -2.83830 -0.00002 0.00016 0.00011 0.00026 -2.83804 D20 0.33632 0.00001 0.00030 0.00024 0.00054 0.33685 D21 -0.61115 -0.00000 0.00022 0.00015 0.00037 -0.61078 D22 2.56347 0.00002 0.00036 0.00028 0.00064 2.56411 D23 1.35575 -0.00002 0.00018 0.00011 0.00029 1.35604 D24 -1.75282 0.00001 0.00032 0.00025 0.00056 -1.75225 D25 3.11923 -0.00001 -0.00010 -0.00008 -0.00018 3.11906 D26 0.01063 0.00001 0.00004 0.00006 0.00009 0.01072 D27 -2.68909 0.00001 -0.00002 0.00036 0.00034 -2.68875 D28 0.49636 0.00002 -0.00006 0.00040 0.00035 0.49671 D29 -0.46378 -0.00000 -0.00011 0.00036 0.00025 -0.46353 D30 2.72167 0.00000 -0.00015 0.00041 0.00026 2.72193 D31 1.51597 -0.00001 -0.00010 0.00034 0.00024 1.51621 D32 -1.58177 -0.00001 -0.00013 0.00039 0.00025 -1.58152 D33 3.09361 -0.00000 0.00000 -0.00003 -0.00003 3.09358 D34 -0.00457 0.00000 -0.00003 0.00002 -0.00002 -0.00459 D35 -2.82568 -0.00001 -0.00022 -0.00011 -0.00032 -2.82600 D36 0.33583 -0.00000 -0.00025 -0.00017 -0.00042 0.33542 D37 -0.61578 0.00001 -0.00013 -0.00011 -0.00024 -0.61601 D38 2.54574 0.00001 -0.00016 -0.00017 -0.00033 2.54540 D39 1.37312 -0.00000 -0.00017 -0.00011 -0.00029 1.37283 D40 -1.74856 0.00000 -0.00021 -0.00017 -0.00038 -1.74894 D41 3.01048 -0.00000 -0.00002 0.00007 0.00006 3.01053 D42 0.10595 0.00000 0.00019 0.00012 0.00031 0.10626 D43 -0.11037 -0.00000 -0.00005 0.00001 -0.00004 -0.11041 D44 -3.01490 0.00000 0.00016 0.00006 0.00022 -3.01468 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000362 0.001200 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4535 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4555 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4631 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5236 -DE/DX = 0.0 ! ! R5 R(2,14) 1.103 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0972 -DE/DX = 0.0 ! ! R7 R(3,4) 1.2096 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3527 -DE/DX = 0.0 ! ! R9 R(5,16) 0.9766 -DE/DX = 0.0 ! ! R10 R(6,7) 1.523 -DE/DX = 0.0 ! ! R11 R(6,17) 1.1024 -DE/DX = 0.0 ! ! R12 R(6,18) 1.0969 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2093 -DE/DX = 0.0 ! ! R14 R(7,9) 1.3548 -DE/DX = 0.0 ! ! R15 R(9,19) 0.9766 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5375 -DE/DX = 0.0 ! ! R17 R(10,20) 1.1011 -DE/DX = 0.0 ! ! R18 R(10,21) 1.095 -DE/DX = 0.0 ! ! R19 R(11,12) 1.2221 -DE/DX = 0.0 ! ! R20 R(11,13) 1.3599 -DE/DX = 0.0 ! ! R21 R(13,22) 1.0098 -DE/DX = 0.0 ! ! R22 R(13,23) 1.0121 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0164 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.4513 -DE/DX = 0.0 ! ! A3 A(6,1,10) 112.5933 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1042 -DE/DX = 0.0 ! ! A5 A(1,2,14) 114.0918 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.7189 -DE/DX = 0.0 ! ! A7 A(3,2,14) 106.6158 -DE/DX = 0.0 ! ! A8 A(3,2,15) 105.2846 -DE/DX = 0.0 ! ! A9 A(14,2,15) 106.3349 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.1916 -DE/DX = 0.0 ! ! A11 A(2,3,5) 113.6886 -DE/DX = 0.0 ! ! A12 A(4,3,5) 123.0911 -DE/DX = 0.0 ! ! A13 A(3,5,16) 105.6484 -DE/DX = 0.0 ! ! A14 A(1,6,7) 114.8014 -DE/DX = 0.0 ! ! A15 A(1,6,17) 114.051 -DE/DX = 0.0 ! ! A16 A(1,6,18) 108.145 -DE/DX = 0.0 ! ! A17 A(7,6,17) 106.8252 -DE/DX = 0.0 ! ! A18 A(7,6,18) 105.662 -DE/DX = 0.0 ! ! A19 A(17,6,18) 106.759 -DE/DX = 0.0 ! ! A20 A(6,7,8) 123.8582 -DE/DX = 0.0 ! ! A21 A(6,7,9) 113.1214 -DE/DX = 0.0 ! ! A22 A(8,7,9) 122.9702 -DE/DX = 0.0 ! ! A23 A(7,9,19) 105.66 -DE/DX = 0.0 ! ! A24 A(1,10,11) 113.4962 -DE/DX = 0.0 ! ! A25 A(1,10,20) 113.6456 -DE/DX = 0.0 ! ! A26 A(1,10,21) 108.7903 -DE/DX = 0.0 ! ! A27 A(11,10,20) 107.5776 -DE/DX = 0.0 ! ! A28 A(11,10,21) 106.1263 -DE/DX = 0.0 ! ! A29 A(20,10,21) 106.7354 -DE/DX = 0.0 ! ! A30 A(10,11,12) 121.0711 -DE/DX = 0.0 ! ! A31 A(10,11,13) 114.2313 -DE/DX = 0.0 ! ! A32 A(12,11,13) 124.6869 -DE/DX = 0.0 ! ! A33 A(11,13,22) 118.4807 -DE/DX = 0.0 ! ! A34 A(11,13,23) 119.4845 -DE/DX = 0.0 ! ! A35 A(22,13,23) 120.5995 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -159.4389 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 76.8218 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -41.6555 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 69.8909 -DE/DX = 0.0 ! ! D5 D(10,1,2,14) -53.8484 -DE/DX = 0.0 ! ! D6 D(10,1,2,15) -172.3257 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 71.8721 -DE/DX = 0.0 ! ! D8 D(2,1,6,17) -51.8666 -DE/DX = 0.0 ! ! D9 D(2,1,6,18) -170.457 -DE/DX = 0.0 ! ! D10 D(10,1,6,7) -156.5316 -DE/DX = 0.0 ! ! D11 D(10,1,6,17) 79.7296 -DE/DX = 0.0 ! ! D12 D(10,1,6,18) -38.8607 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) -149.7761 -DE/DX = 0.0 ! ! D14 D(2,1,10,20) 86.8689 -DE/DX = 0.0 ! ! D15 D(2,1,10,21) -31.8825 -DE/DX = 0.0 ! ! D16 D(6,1,10,11) 79.3474 -DE/DX = 0.0 ! ! D17 D(6,1,10,20) -44.0076 -DE/DX = 0.0 ! ! D18 D(6,1,10,21) -162.7589 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -162.6228 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) 19.2695 -DE/DX = 0.0 ! ! D21 D(14,2,3,4) -35.0161 -DE/DX = 0.0 ! ! D22 D(14,2,3,5) 146.8763 -DE/DX = 0.0 ! ! D23 D(15,2,3,4) 77.6786 -DE/DX = 0.0 ! ! D24 D(15,2,3,5) -100.4291 -DE/DX = 0.0 ! ! D25 D(2,3,5,16) 178.7189 -DE/DX = 0.0 ! ! D26 D(4,3,5,16) 0.6091 -DE/DX = 0.0 ! ! D27 D(1,6,7,8) -154.0732 -DE/DX = 0.0 ! ! D28 D(1,6,7,9) 28.4395 -DE/DX = 0.0 ! ! D29 D(17,6,7,8) -26.5725 -DE/DX = 0.0 ! ! D30 D(17,6,7,9) 155.9403 -DE/DX = 0.0 ! ! D31 D(18,6,7,8) 86.8584 -DE/DX = 0.0 ! ! D32 D(18,6,7,9) -90.6288 -DE/DX = 0.0 ! ! D33 D(6,7,9,19) 177.2508 -DE/DX = 0.0 ! ! D34 D(8,7,9,19) -0.2621 -DE/DX = 0.0 ! ! D35 D(1,10,11,12) -161.8995 -DE/DX = 0.0 ! ! D36 D(1,10,11,13) 19.2418 -DE/DX = 0.0 ! ! D37 D(20,10,11,12) -35.2814 -DE/DX = 0.0 ! ! D38 D(20,10,11,13) 145.8599 -DE/DX = 0.0 ! ! D39 D(21,10,11,12) 78.6738 -DE/DX = 0.0 ! ! D40 D(21,10,11,13) -100.1849 -DE/DX = 0.0 ! ! D41 D(10,11,13,22) 172.4875 -DE/DX = 0.0 ! ! D42 D(10,11,13,23) 6.0703 -DE/DX = 0.0 ! ! D43 D(12,11,13,22) -6.3237 -DE/DX = 0.0 ! ! D44 D(12,11,13,23) -172.7409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453491 0.000000 3 C 2.512598 1.523612 0.000000 4 O 3.626817 2.408807 1.209600 0.000000 5 O 2.718665 2.409811 1.352681 2.253779 0.000000 6 C 1.455539 2.426028 3.779292 4.816610 4.063585 7 C 2.509593 3.104880 4.304555 5.301521 4.501703 8 O 3.608635 4.038235 5.310856 6.201458 5.633486 9 O 2.740144 3.270783 4.045296 5.081777 3.916018 10 C 1.463074 2.452279 3.119870 4.128446 3.150534 11 C 2.509619 3.759380 4.210063 5.295496 3.761280 12 O 3.624492 4.818814 5.236872 6.237947 4.801293 13 N 2.715335 3.984583 4.308255 5.478243 3.564153 14 H 2.153606 1.102977 2.121096 2.577847 3.243544 15 H 2.083283 1.097194 2.099189 2.795240 2.946422 16 H 3.681454 3.227907 1.869771 2.277695 0.976563 17 H 2.154511 2.693761 4.195829 5.063123 4.761704 18 H 2.077545 3.349889 4.577816 5.678398 4.638208 19 H 3.695183 4.087193 4.804980 5.754046 4.683120 20 H 2.155311 2.983967 3.873266 4.740488 4.143016 21 H 2.090892 2.517909 2.672723 3.518405 2.704006 22 H 3.721469 4.974240 5.190908 6.339478 4.298462 23 H 2.291569 3.406961 3.674199 4.866339 2.901601 6 7 8 9 10 6 C 0.000000 7 C 1.523039 0.000000 8 O 2.415453 1.209316 0.000000 9 O 2.403232 1.354766 2.254110 0.000000 10 C 2.428060 3.770849 4.819969 4.032328 0.000000 11 C 3.168297 4.303353 5.375591 4.342279 1.537504 12 O 4.150818 5.366936 6.361025 5.500591 2.407672 13 N 3.279360 3.965691 5.079377 3.640255 2.435078 14 H 2.882431 3.763063 4.519083 4.202847 2.739005 15 H 2.536447 2.663841 3.429200 2.809145 3.377989 16 H 5.035556 5.425155 6.534995 4.755294 3.990180 17 H 1.102442 2.122981 2.560516 3.271628 2.904993 18 H 1.096896 2.103530 2.867468 2.867867 2.506863 19 H 3.223334 1.871709 2.277695 0.976559 5.005731 20 H 2.635205 4.140282 5.015034 4.701630 1.101127 21 H 3.343991 4.587679 5.669298 4.686598 1.095048 22 H 4.187449 4.743566 5.801950 4.310402 3.366613 23 H 2.945553 3.367740 4.534604 2.815107 2.545774 11 12 13 14 15 11 C 0.000000 12 O 1.222087 0.000000 13 N 1.359924 2.287900 0.000000 14 H 4.235436 5.129770 4.743483 0.000000 15 H 4.560419 5.682131 4.560333 1.761000 0.000000 16 H 4.526077 5.471593 4.316975 3.940208 3.709011 17 H 3.883719 4.709942 4.249281 2.732763 2.756693 18 H 2.744030 3.561453 2.866736 3.783925 3.592302 19 H 5.273328 6.411649 4.483964 4.987619 3.445974 20 H 2.144518 2.580205 3.269663 2.893019 3.871706 21 H 2.120927 2.807571 2.977398 2.704492 3.583195 22 H 2.044189 2.541774 1.009774 5.746774 5.519340 23 H 2.056396 3.172275 1.012144 4.319008 3.831725 16 17 18 19 20 16 H 0.000000 17 H 5.703494 0.000000 18 H 5.609260 1.765202 0.000000 19 H 5.446700 3.966168 3.648794 0.000000 20 H 4.957033 2.720948 2.606488 5.644145 0.000000 21 H 3.370335 3.752315 3.574775 5.654432 1.762393 22 H 4.937580 5.163981 3.642379 5.049981 4.127040 23 H 3.700836 3.998879 2.829053 3.658985 3.517193 21 22 23 21 H 0.000000 22 H 3.829677 0.000000 23 H 3.027288 1.756297 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.032504 -0.003577 -0.457618 2 6 0 -0.108136 1.408952 -0.770056 3 6 0 -1.187580 2.140872 0.017655 4 8 0 -1.641494 3.210758 -0.317663 5 8 0 -1.562373 1.501555 1.149268 6 6 0 1.326778 -0.545822 -0.844164 7 6 0 2.494901 -0.088148 0.019358 8 8 0 3.639822 -0.039375 -0.366934 9 8 0 2.132127 0.210791 1.289956 10 6 0 -1.082938 -0.837108 -0.906616 11 6 0 -1.326441 -2.066763 -0.016351 12 8 0 -1.980939 -3.017126 -0.418767 13 7 0 -0.778491 -1.974505 1.224872 14 1 0 -0.299568 1.617383 -1.836110 15 1 0 0.829746 1.920137 -0.519252 16 1 0 -2.233583 2.075501 1.566088 17 1 0 1.604826 -0.341760 -1.891269 18 1 0 1.286807 -1.636473 -0.734325 19 1 0 2.959887 0.444635 1.752339 20 1 0 -0.979131 -1.192636 -1.943585 21 1 0 -2.003634 -0.245618 -0.866747 22 1 0 -0.994766 -2.692378 1.901280 23 1 0 -0.345320 -1.106956 1.514967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7266673 0.6840378 0.4286772 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21576 -19.21460 -19.15584 -19.15373 -19.10810 Alpha occ. eigenvalues -- -14.36226 -14.35274 -10.33842 -10.33782 -10.28727 Alpha occ. eigenvalues -- -10.24855 -10.24712 -10.23119 -1.12331 -1.12218 Alpha occ. eigenvalues -- -1.03230 -1.03100 -1.02765 -0.95855 -0.89946 Alpha occ. eigenvalues -- -0.77868 -0.76199 -0.68074 -0.63071 -0.61941 Alpha occ. eigenvalues -- -0.58726 -0.54527 -0.53284 -0.52517 -0.49966 Alpha occ. eigenvalues -- -0.49281 -0.48652 -0.47322 -0.46330 -0.45532 Alpha occ. eigenvalues -- -0.43956 -0.43273 -0.42473 -0.40953 -0.40401 Alpha occ. eigenvalues -- -0.40042 -0.38988 -0.36806 -0.33503 -0.33289 Alpha occ. eigenvalues -- -0.29559 -0.29113 -0.26528 -0.25890 -0.23757 Alpha virt. eigenvalues -- -0.02073 0.00101 0.03122 0.04929 0.06305 Alpha virt. eigenvalues -- 0.09227 0.10218 0.12024 0.12881 0.13383 Alpha virt. eigenvalues -- 0.14735 0.14846 0.15717 0.18172 0.20184 Alpha virt. eigenvalues -- 0.20682 0.23140 0.23910 0.26414 0.29338 Alpha virt. eigenvalues -- 0.30194 0.32558 0.33858 0.35702 0.38428 Alpha virt. eigenvalues -- 0.50669 0.50831 0.51831 0.52722 0.53949 Alpha virt. eigenvalues -- 0.55955 0.57122 0.58708 0.59923 0.63940 Alpha virt. eigenvalues -- 0.64026 0.64818 0.66017 0.67492 0.68346 Alpha virt. eigenvalues -- 0.68877 0.71241 0.72397 0.72957 0.74443 Alpha virt. eigenvalues -- 0.76783 0.77808 0.80179 0.80766 0.81629 Alpha virt. eigenvalues -- 0.82888 0.83997 0.84657 0.85590 0.86625 Alpha virt. eigenvalues -- 0.87953 0.89848 0.90132 0.90541 0.92980 Alpha virt. eigenvalues -- 0.94665 0.95012 0.95740 0.96208 1.00005 Alpha virt. eigenvalues -- 1.04091 1.05550 1.05896 1.06436 1.07411 Alpha virt. eigenvalues -- 1.08347 1.09222 1.12903 1.18627 1.19684 Alpha virt. eigenvalues -- 1.24057 1.25664 1.29520 1.33422 1.36567 Alpha virt. eigenvalues -- 1.37135 1.38716 1.39867 1.41195 1.41886 Alpha virt. eigenvalues -- 1.45574 1.50340 1.53850 1.56383 1.61586 Alpha virt. eigenvalues -- 1.65677 1.69370 1.69666 1.70868 1.71793 Alpha virt. eigenvalues -- 1.72482 1.73970 1.74577 1.76584 1.77301 Alpha virt. eigenvalues -- 1.79491 1.80752 1.81723 1.82113 1.83764 Alpha virt. eigenvalues -- 1.84782 1.85453 1.89101 1.90044 1.91586 Alpha virt. eigenvalues -- 1.95110 1.96669 1.99257 2.00167 2.01152 Alpha virt. eigenvalues -- 2.03519 2.03890 2.06542 2.07794 2.12090 Alpha virt. eigenvalues -- 2.15422 2.18456 2.24541 2.29741 2.30719 Alpha virt. eigenvalues -- 2.34989 2.37547 2.39013 2.39240 2.40684 Alpha virt. eigenvalues -- 2.41751 2.50919 2.54381 2.59018 2.59857 Alpha virt. eigenvalues -- 2.61184 2.62447 2.63664 2.64848 2.69230 Alpha virt. eigenvalues -- 2.70275 2.74274 2.76452 2.82697 2.88710 Alpha virt. eigenvalues -- 2.89671 2.96558 2.98942 3.00636 3.08069 Alpha virt. eigenvalues -- 3.09702 3.09965 3.79334 3.80277 3.83934 Alpha virt. eigenvalues -- 4.04117 4.06662 4.07375 4.17803 4.20626 Alpha virt. eigenvalues -- 4.23030 4.34741 4.50069 4.53432 4.64091 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.405397 2 C -0.210379 3 C 0.565740 4 O -0.453137 5 O -0.550662 6 C -0.211728 7 C 0.560633 8 O -0.450363 9 O -0.552222 10 C -0.223108 11 C 0.565525 12 O -0.506845 13 N -0.742233 14 H 0.170526 15 H 0.191843 16 H 0.414141 17 H 0.168656 18 H 0.202313 19 H 0.413715 20 H 0.162790 21 H 0.181529 22 H 0.338178 23 H 0.370486 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.405397 2 C 0.151990 3 C 0.565740 4 O -0.453137 5 O -0.136521 6 C 0.159241 7 C 0.560633 8 O -0.450363 9 O -0.138507 10 C 0.121210 11 C 0.565525 12 O -0.506845 13 N -0.033570 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2638.9165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9803 Y= 1.5191 Z= 2.9177 Tot= 3.4324 1\1\GINC-CHIANINA\FOpt\RB3LYP\6-31G(d)\C6H10N2O5\MILO\16-May-2006\0\\# T B3LYP/6-31G* OPT=GDIIS\\ADA_694467\\0,1\N,0.1573564032,0.3491657864, 0.2525981451\C,1.5751145666,0.0377967561,0.3277374845\C,1.9024474977,- 1.4294388687,0.575664291\O,2.9830833399,-1.8105074422,0.9631488495\O,0 .8840980687,-2.2703854049,0.2832278245\C,-0.1143619904,1.6024089749,-0 .4359824147\C,0.1070128429,1.5647356225,-1.9423762152\O,0.376120704,2. 537611546,-2.6083623957\O,-0.0810698601,0.3342590826,-2.4771122311\C,- 0.5545893319,0.2417737017,1.526248147\C,-2.031230773,-0.1575316582,1.3 713161125\O,-2.8322873684,0.0252338541,2.2759711829\N,-2.3308336732,-0 .7354006237,0.1772892784\H,2.1233781407,0.6164441172,1.0900585834\H,2. 0401722924,0.2789982749,-0.6363044027\H,1.2239767353,-3.1681111397,0.4 627983202\H,0.4601751336,2.4606629659,-0.0503833553\H,-1.175318523,1.8 446235707,-0.2985616973\H,0.0428739728,0.4433646286,-3.4396093092\H,-0 .5205189096,1.1618653791,2.1301946126\H,-0.0876498278,-0.5465360478,2. 1259691011\H,-3.252866334,-1.126817992,0.0496501792\H,-1.5857977342,-0 .9490101504,-0.4736542675\\Version=IA64L-G03RevC.02\State=1-A\HF=-720. 2986793\RMSD=5.093e-09\RMSF=1.849e-05\Dipole=0.1924843,-0.7720758,-1.0 910949\PG=C01 [X(C6H10N2O5)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 2 hours 16 minutes 20.5 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 21:18:29 2006. Initial command: /usr2/g03/l1.exe /chianina/data/milo/scratch/Gau-5081.inp -scrdir=/chianina/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 13679. 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 16-May-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 ------------------------------------------------- ---------- ADA_694467 ---------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 N,0,0.1573564032,0.3491657864,0.2525981451 C,0,1.5751145666,0.0377967561,0.3277374845 C,0,1.9024474977,-1.4294388687,0.575664291 O,0,2.9830833399,-1.8105074422,0.9631488495 O,0,0.8840980687,-2.2703854049,0.2832278245 C,0,-0.1143619904,1.6024089749,-0.4359824147 C,0,0.1070128429,1.5647356225,-1.9423762152 O,0,0.376120704,2.537611546,-2.6083623957 O,0,-0.0810698601,0.3342590826,-2.4771122311 C,0,-0.5545893319,0.2417737017,1.526248147 C,0,-2.031230773,-0.1575316582,1.3713161125 O,0,-2.8322873684,0.0252338541,2.2759711829 N,0,-2.3308336732,-0.7354006237,0.1772892784 H,0,2.1233781407,0.6164441172,1.0900585834 H,0,2.0401722924,0.2789982749,-0.6363044027 H,0,1.2239767353,-3.1681111397,0.4627983202 H,0,0.4601751336,2.4606629659,-0.0503833553 H,0,-1.175318523,1.8446235707,-0.2985616973 H,0,0.0428739728,0.4433646286,-3.4396093092 H,0,-0.5205189096,1.1618653791,2.1301946126 H,0,-0.0876498278,-0.5465360478,2.1259691011 H,0,-3.252866334,-1.126817992,0.0496501792 H,0,-1.5857977342,-0.9490101504,-0.4736542675 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.453491 0.000000 3 C 2.512598 1.523612 0.000000 4 O 3.626817 2.408807 1.209600 0.000000 5 O 2.718665 2.409811 1.352681 2.253779 0.000000 6 C 1.455539 2.426028 3.779292 4.816610 4.063585 7 C 2.509593 3.104880 4.304555 5.301521 4.501703 8 O 3.608635 4.038235 5.310856 6.201458 5.633486 9 O 2.740144 3.270783 4.045296 5.081777 3.916018 10 C 1.463074 2.452279 3.119870 4.128446 3.150534 11 C 2.509619 3.759380 4.210063 5.295496 3.761280 12 O 3.624492 4.818814 5.236872 6.237947 4.801293 13 N 2.715335 3.984583 4.308255 5.478243 3.564153 14 H 2.153606 1.102977 2.121096 2.577847 3.243544 15 H 2.083283 1.097194 2.099189 2.795240 2.946422 16 H 3.681454 3.227907 1.869771 2.277695 0.976563 17 H 2.154511 2.693761 4.195829 5.063123 4.761704 18 H 2.077545 3.349889 4.577816 5.678398 4.638208 19 H 3.695183 4.087193 4.804980 5.754046 4.683120 20 H 2.155311 2.983967 3.873266 4.740488 4.143016 21 H 2.090892 2.517909 2.672723 3.518405 2.704006 22 H 3.721469 4.974240 5.190908 6.339478 4.298462 23 H 2.291569 3.406961 3.674199 4.866339 2.901601 6 7 8 9 10 6 C 0.000000 7 C 1.523039 0.000000 8 O 2.415453 1.209316 0.000000 9 O 2.403232 1.354766 2.254110 0.000000 10 C 2.428060 3.770849 4.819969 4.032328 0.000000 11 C 3.168297 4.303353 5.375591 4.342279 1.537504 12 O 4.150818 5.366936 6.361025 5.500591 2.407672 13 N 3.279360 3.965691 5.079377 3.640255 2.435078 14 H 2.882431 3.763063 4.519083 4.202847 2.739005 15 H 2.536447 2.663841 3.429200 2.809145 3.377989 16 H 5.035556 5.425155 6.534995 4.755294 3.990180 17 H 1.102442 2.122981 2.560516 3.271628 2.904993 18 H 1.096896 2.103530 2.867468 2.867867 2.506863 19 H 3.223334 1.871709 2.277695 0.976559 5.005731 20 H 2.635205 4.140282 5.015034 4.701630 1.101127 21 H 3.343991 4.587679 5.669298 4.686598 1.095048 22 H 4.187449 4.743566 5.801950 4.310402 3.366613 23 H 2.945553 3.367740 4.534604 2.815107 2.545774 11 12 13 14 15 11 C 0.000000 12 O 1.222087 0.000000 13 N 1.359924 2.287900 0.000000 14 H 4.235436 5.129770 4.743483 0.000000 15 H 4.560419 5.682131 4.560333 1.761000 0.000000 16 H 4.526077 5.471593 4.316975 3.940208 3.709011 17 H 3.883719 4.709942 4.249281 2.732763 2.756693 18 H 2.744030 3.561453 2.866736 3.783925 3.592302 19 H 5.273328 6.411649 4.483964 4.987619 3.445974 20 H 2.144518 2.580205 3.269663 2.893019 3.871706 21 H 2.120927 2.807571 2.977398 2.704492 3.583195 22 H 2.044189 2.541774 1.009774 5.746774 5.519340 23 H 2.056396 3.172275 1.012144 4.319008 3.831725 16 17 18 19 20 16 H 0.000000 17 H 5.703494 0.000000 18 H 5.609260 1.765202 0.000000 19 H 5.446700 3.966168 3.648794 0.000000 20 H 4.957033 2.720948 2.606488 5.644145 0.000000 21 H 3.370335 3.752315 3.574775 5.654432 1.762393 22 H 4.937580 5.163981 3.642379 5.049981 4.127040 23 H 3.700836 3.998879 2.829053 3.658985 3.517193 21 22 23 21 H 0.000000 22 H 3.829677 0.000000 23 H 3.027288 1.756297 0.000000 Framework group C1[X(C6H10N2O5)] Deg. of freedom 63 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.032504 -0.003577 -0.457618 2 6 0 -0.108136 1.408952 -0.770056 3 6 0 -1.187580 2.140872 0.017655 4 8 0 -1.641494 3.210758 -0.317663 5 8 0 -1.562373 1.501555 1.149268 6 6 0 1.326778 -0.545822 -0.844164 7 6 0 2.494901 -0.088148 0.019358 8 8 0 3.639822 -0.039375 -0.366934 9 8 0 2.132127 0.210791 1.289956 10 6 0 -1.082938 -0.837108 -0.906616 11 6 0 -1.326441 -2.066763 -0.016351 12 8 0 -1.980939 -3.017126 -0.418767 13 7 0 -0.778491 -1.974505 1.224872 14 1 0 -0.299568 1.617383 -1.836110 15 1 0 0.829746 1.920137 -0.519252 16 1 0 -2.233583 2.075501 1.566088 17 1 0 1.604826 -0.341760 -1.891269 18 1 0 1.286807 -1.636473 -0.734325 19 1 0 2.959887 0.444635 1.752339 20 1 0 -0.979131 -1.192636 -1.943585 21 1 0 -2.003634 -0.245618 -0.866747 22 1 0 -0.994766 -2.692378 1.901280 23 1 0 -0.345320 -1.106956 1.514967 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7266673 0.6840378 0.4286772 167 basis functions, 255 primitive gaussians, 167 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 847.4936530930 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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) 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) SCF Done: E(RPBE+HF-PBE) = -715.599724258 A.U. after 12 cycles Convg = 0.6520D-08 -V/T = 2.0078 S**2 = 0.0000 NROrb= 167 NOA= 50 NOB= 50 NVA= 117 NVB= 117 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 N Isotropic = 240.0080 Anisotropy = 25.3206 XX= 256.4268 YX= 8.7172 ZX= 2.0781 XY= -5.7419 YY= 249.5871 ZY= 2.1150 XZ= 1.8260 YZ= 3.9352 ZZ= 214.0101 Eigenvalues: 213.6771 249.4585 256.8884 2 C Isotropic = 153.6069 Anisotropy = 48.1187 XX= 141.3921 YX= -18.2285 ZX= -9.9580 XY= -14.1916 YY= 179.6898 ZY= -0.5751 XZ= -6.8119 YZ= -2.1942 ZZ= 139.7387 Eigenvalues: 128.9586 146.1760 185.6860 3 C Isotropic = 52.4891 Anisotropy = 85.4979 XX= 61.9941 YX= 12.7739 ZX= 55.7481 XY= -4.3939 YY= 91.3579 ZY= 24.7068 XZ= 71.9791 YZ= 1.2408 ZZ= 4.1152 Eigenvalues: -37.6413 85.6209 109.4877 4 O Isotropic = -67.3601 Anisotropy = 554.8409 XX= 57.7832 YX= 209.9335 ZX= 167.9570 XY= 169.8001 YY= -149.8864 ZY= 168.8846 XZ= 170.8556 YZ= 168.5833 ZZ= -109.9770 Eigenvalues: -304.7159 -199.8982 302.5339 5 O Isotropic = 153.6240 Anisotropy = 169.4145 XX= 126.9517 YX= 67.5637 ZX= 34.2923 XY= 136.0322 YY= 85.0572 ZY= -86.2339 XZ= -35.7819 YZ= 0.1657 ZZ= 248.8629 Eigenvalues: -2.2952 196.6001 266.5670 6 C Isotropic = 153.5054 Anisotropy = 45.7562 XX= 182.5610 YX= -10.5379 ZX= 4.8780 XY= -6.3167 YY= 133.4928 ZY= 9.9735 XZ= 0.4885 YZ= 6.8825 ZZ= 144.4625 Eigenvalues: 127.5471 148.9596 184.0096 7 C Isotropic = 51.8490 Anisotropy = 86.5173 XX= 81.1009 YX= -7.0627 ZX= -5.6119 XY= -15.7449 YY= 97.2730 ZY= -36.0644 XZ= -37.6391 YZ= -40.9541 ZZ= -22.8270 Eigenvalues: -38.9041 84.9239 109.5272 8 O Isotropic = -75.0139 Anisotropy = 558.5791 XX= -259.5072 YX= -49.8733 ZX= 77.3968 XY= -83.0016 YY= 253.9195 ZY= -125.1575 XZ= 75.5422 YZ= -124.8347 ZZ= -219.4541 Eigenvalues: -319.7815 -202.6325 297.3721 9 O Isotropic = 155.7811 Anisotropy = 174.0506 XX= 10.9441 YX= -55.3608 ZX= -101.4478 XY= -19.9272 YY= 191.5614 ZY= -11.4030 XZ= 24.9052 YZ= 20.5504 ZZ= 264.8378 Eigenvalues: -1.6364 197.1649 271.8148 10 C Isotropic = 152.5173 Anisotropy = 47.0540 XX= 153.6320 YX= 21.5597 ZX= 7.1246 XY= 29.6054 YY= 162.1212 ZY= -3.0872 XZ= 4.1416 YZ= -1.7598 ZZ= 141.7986 Eigenvalues: 129.2017 144.4635 183.8866 11 C Isotropic = 59.3446 Anisotropy = 98.5785 XX= 111.8039 YX= -11.0147 ZX= -22.6480 XY= -16.0258 YY= 60.9245 ZY= 41.1935 XZ= -16.5171 YZ= 54.1338 ZZ= 5.3054 Eigenvalues: -22.8729 75.8431 125.0636 12 O Isotropic = -41.1362 Anisotropy = 613.5517 XX= 164.7126 YX= -241.7235 ZX= -194.5593 XY= -271.2482 YY= -141.9467 ZY= 1.9703 XZ= -189.5185 YZ= 10.7276 ZZ= -146.1745 Eigenvalues: -340.5591 -150.7477 367.8983 13 N Isotropic = 181.8153 Anisotropy = 106.3053 XX= 186.5796 YX= -57.1447 ZX= 22.3560 XY= -40.7553 YY= 108.5795 ZY= 31.1715 XZ= 1.8337 YZ= -22.2126 ZZ= 250.2868 Eigenvalues: 84.4708 208.2896 252.6855 14 H Isotropic = 28.8386 Anisotropy = 8.7316 XX= 24.7969 YX= -1.4032 ZX= 0.1060 XY= -2.0343 YY= 30.2456 ZY= -3.7115 XZ= 0.5017 YZ= -3.4135 ZZ= 31.4734 Eigenvalues: 24.2096 27.6466 34.6597 15 H Isotropic = 28.5487 Anisotropy = 6.4241 XX= 30.1003 YX= 1.3880 ZX= 0.4521 XY= 1.6734 YY= 31.9736 ZY= -0.0820 XZ= 0.8558 YZ= -0.6227 ZZ= 23.5724 Eigenvalues: 23.4766 29.3381 32.8315 16 H Isotropic = 26.4397 Anisotropy = 12.9518 XX= 28.8024 YX= -1.8797 ZX= -4.5707 XY= -0.2774 YY= 22.1281 ZY= 3.2416 XZ= -5.9943 YZ= 5.6258 ZZ= 28.3886 Eigenvalues: 19.5158 24.7291 35.0742 17 H Isotropic = 29.0053 Anisotropy = 8.8910 XX= 30.6153 YX= -0.7886 ZX= -3.2482 XY= -1.2924 YY= 24.4955 ZY= 1.1209 XZ= -3.7232 YZ= 0.1464 ZZ= 31.9052 Eigenvalues: 24.3228 27.7605 34.9327 18 H Isotropic = 28.2899 Anisotropy = 6.6210 XX= 29.3997 YX= -2.0284 ZX= -0.8566 XY= -1.3330 YY= 31.6267 ZY= 0.7697 XZ= -1.4070 YZ= 0.8236 ZZ= 23.8432 Eigenvalues: 23.5934 28.5723 32.7039 19 H Isotropic = 26.4361 Anisotropy = 13.0666 XX= 24.6627 YX= 1.2280 ZX= 5.5733 XY= 1.9176 YY= 25.3923 ZY= 1.6096 XZ= 8.9031 YZ= 2.0624 ZZ= 29.2531 Eigenvalues: 19.3585 24.8026 35.1471 20 H Isotropic = 29.2999 Anisotropy = 8.4900 XX= 27.8875 YX= 3.3153 ZX= 1.9697 XY= 2.4728 YY= 27.9246 ZY= 2.7035 XZ= 1.6302 YZ= 3.3402 ZZ= 32.0876 Eigenvalues: 24.8733 28.0665 34.9599 21 H Isotropic = 28.8408 Anisotropy = 6.2417 XX= 32.6819 YX= -0.2014 ZX= 1.6134 XY= 0.0692 YY= 29.0285 ZY= 0.2344 XZ= 1.6214 YZ= 0.9608 ZZ= 24.8122 Eigenvalues: 24.4150 29.1056 33.0020 22 H Isotropic = 27.9610 Anisotropy = 15.0061 XX= 23.3730 YX= -1.0672 ZX= -0.5589 XY= 0.1241 YY= 27.3019 ZY= -4.7662 XZ= -2.4771 YZ= -9.3279 ZZ= 33.2080 Eigenvalues: 21.6810 24.2369 37.9650 23 H Isotropic = 24.5328 Anisotropy = 7.2186 XX= 20.5373 YX= 4.2083 ZX= 1.3294 XY= 5.3291 YY= 26.7565 ZY= -1.1230 XZ= 1.0533 YZ= -0.4492 ZZ= 26.3045 Eigenvalues: 17.7184 26.5347 29.3452 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17844 -19.17763 -19.12345 -19.12143 -19.07045 Alpha occ. eigenvalues -- -14.35073 -14.32573 -10.32421 -10.32384 -10.27007 Alpha occ. eigenvalues -- -10.23732 -10.23555 -10.21877 -1.16189 -1.16091 Alpha occ. eigenvalues -- -1.07018 -1.06918 -1.06731 -0.99137 -0.91860 Alpha occ. eigenvalues -- -0.80331 -0.78526 -0.70098 -0.64299 -0.63264 Alpha occ. eigenvalues -- -0.59761 -0.55606 -0.54914 -0.53994 -0.50613 Alpha occ. eigenvalues -- -0.49343 -0.49049 -0.48788 -0.47532 -0.46546 Alpha occ. eigenvalues -- -0.44898 -0.44089 -0.43146 -0.41284 -0.40395 Alpha occ. eigenvalues -- -0.39943 -0.39045 -0.37486 -0.33356 -0.33164 Alpha occ. eigenvalues -- -0.29886 -0.29380 -0.26114 -0.25845 -0.23441 Alpha virt. eigenvalues -- -0.00480 0.01725 0.05227 0.08780 0.10618 Alpha virt. eigenvalues -- 0.13382 0.14647 0.15763 0.16285 0.16621 Alpha virt. eigenvalues -- 0.17589 0.17780 0.20072 0.21432 0.22955 Alpha virt. eigenvalues -- 0.23828 0.26774 0.27420 0.29380 0.33731 Alpha virt. eigenvalues -- 0.34106 0.39568 0.42400 0.43620 0.46960 Alpha virt. eigenvalues -- 0.66934 0.67236 0.68525 0.72069 0.72271 Alpha virt. eigenvalues -- 0.73142 0.74743 0.76883 0.78069 0.81063 Alpha virt. eigenvalues -- 0.81384 0.82208 0.84787 0.87794 0.88215 Alpha virt. eigenvalues -- 0.91228 0.91663 0.93460 0.97052 0.97696 Alpha virt. eigenvalues -- 0.97930 0.99403 1.05593 1.06129 1.10261 Alpha virt. eigenvalues -- 1.11590 1.12082 1.15264 1.17276 1.23228 Alpha virt. eigenvalues -- 1.29667 1.32656 1.37287 1.43177 1.44490 Alpha virt. eigenvalues -- 1.48769 1.53092 1.54527 1.57338 1.57585 Alpha virt. eigenvalues -- 1.58888 1.59797 1.61182 1.62139 1.64479 Alpha virt. eigenvalues -- 1.65186 1.66638 1.67122 1.69228 1.74767 Alpha virt. eigenvalues -- 1.76095 1.76609 1.88577 1.95152 1.99569 Alpha virt. eigenvalues -- 2.00993 2.02423 2.05458 2.06635 2.10201 Alpha virt. eigenvalues -- 2.12379 2.17451 2.19778 2.20635 2.23651 Alpha virt. eigenvalues -- 2.26004 2.28361 2.28874 2.35328 2.36927 Alpha virt. eigenvalues -- 2.39322 2.42577 2.50487 2.53134 2.56309 Alpha virt. eigenvalues -- 2.57452 2.58279 2.59732 2.62447 2.76096 Alpha virt. eigenvalues -- 2.76330 2.76757 2.80149 2.84263 2.85670 Alpha virt. eigenvalues -- 3.01162 3.10760 3.15123 3.17780 3.38493 Alpha virt. eigenvalues -- 3.41742 3.48897 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.614943 2 C -0.154580 3 C 0.627882 4 O -0.490410 5 O -0.458826 6 C -0.164289 7 C 0.622906 8 O -0.487531 9 O -0.460573 10 C -0.164792 11 C 0.612199 12 O -0.521965 13 N -0.598721 14 H 0.182433 15 H 0.214328 16 H 0.285802 17 H 0.179654 18 H 0.225848 19 H 0.285255 20 H 0.174090 21 H 0.201248 22 H 0.241849 23 H 0.263137 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.614943 2 C 0.242180 3 C 0.627882 4 O -0.490410 5 O -0.173024 6 C 0.241214 7 C 0.622906 8 O -0.487531 9 O -0.175318 10 C 0.210545 11 C 0.612199 12 O -0.521965 13 N -0.093736 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2637.3449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0316 Y= 1.6736 Z= 2.7598 Tot= 3.3885 1\1\GINC-CHIANINA\SP\RPBE1PBE\3-21G**\C6H10N2O5\MILO\16-May-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\ADA_694467\\0,1\N,0,0 .1573564032,0.3491657864,0.2525981451\C,0,1.5751145666,0.0377967561,0. 3277374845\C,0,1.9024474977,-1.4294388687,0.575664291\O,0,2.9830833399 ,-1.8105074422,0.9631488495\O,0,0.8840980687,-2.2703854049,0.283227824 5\C,0,-0.1143619904,1.6024089749,-0.4359824147\C,0,0.1070128429,1.5647 356225,-1.9423762152\O,0,0.376120704,2.537611546,-2.6083623957\O,0,-0. 0810698601,0.3342590826,-2.4771122311\C,0,-0.5545893319,0.2417737017,1 .526248147\C,0,-2.031230773,-0.1575316582,1.3713161125\O,0,-2.83228736 84,0.0252338541,2.2759711829\N,0,-2.3308336732,-0.7354006237,0.1772892 784\H,0,2.1233781407,0.6164441172,1.0900585834\H,0,2.0401722924,0.2789 982749,-0.6363044027\H,0,1.2239767353,-3.1681111397,0.4627983202\H,0,0 .4601751336,2.4606629659,-0.0503833553\H,0,-1.175318523,1.8446235707,- 0.2985616973\H,0,0.0428739728,0.4433646286,-3.4396093092\H,0,-0.520518 9096,1.1618653791,2.1301946126\H,0,-0.0876498278,-0.5465360478,2.12596 91011\H,0,-3.252866334,-1.126817992,0.0496501792\H,0,-1.5857977342,-0. 9490101504,-0.4736542675\\Version=IA64L-G03RevC.02\State=1-A\HF=-715.5 997243\RMSD=6.520e-09\Dipole=0.2723598,-0.7343195,-1.0788063\PG=C01 [X (C6H10N2O5)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 2 minutes 7.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 03 at Tue May 16 21:21:51 2006.