Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 16307. 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 27-Sep-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- --------------------------- N_acetyl_L_glutamine_680315 --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.8425 -2.622 -0.7955 C 1.9294 -1.5391 -1.0725 O 1.8548 -1.1396 -2.2291 N 1.2344 -1.0032 -0.1157 C 0.7096 0.2941 -0.0361 C -0.8437 0.2571 -0.0721 C -1.5353 1.6506 -0.0802 C -2.9859 1.6706 -0.0849 O -3.5699 2.7439 -0.0927 N -3.7179 0.6172 -0.0754 C 1.2362 0.9128 1.1716 O 1.9624 1.8943 1.1197 O 0.9528 0.4847 2.2875 H 3.8584 -2.2989 -1.0323 H 2.6021 -3.4961 -1.4029 H 2.8312 -2.9254 0.2542 H 1.0956 -1.5425 0.6371 H 1.027 0.8912 -0.9003 H -1.1527 -0.2781 -0.9756 H -1.2111 -0.3215 0.7818 H -1.1875 2.1992 -0.9603 H -1.2096 2.2101 0.8008 H -4.6499 0.6878 -0.071 H -3.3211 -0.2295 -0.0714 H 1.2483 0.8825 3.0154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 estimate D2E/DX2 ! ! R2 R(1,14) 1.092 estimate D2E/DX2 ! ! R3 R(1,15) 1.0912 estimate D2E/DX2 ! ! R4 R(1,16) 1.0927 estimate D2E/DX2 ! ! R5 R(2,3) 1.2259 estimate D2E/DX2 ! ! R6 R(2,4) 1.2983 estimate D2E/DX2 ! ! R7 R(4,5) 1.4017 estimate D2E/DX2 ! ! R8 R(4,17) 0.9364 estimate D2E/DX2 ! ! R9 R(5,6) 1.5542 estimate D2E/DX2 ! ! R10 R(5,11) 1.4556 estimate D2E/DX2 ! ! R11 R(5,18) 1.0973 estimate D2E/DX2 ! ! R12 R(6,7) 1.5557 estimate D2E/DX2 ! ! R13 R(6,19) 1.0946 estimate D2E/DX2 ! ! R14 R(6,20) 1.0949 estimate D2E/DX2 ! ! R15 R(7,8) 1.4507 estimate D2E/DX2 ! ! R16 R(7,21) 1.0938 estimate D2E/DX2 ! ! R17 R(7,22) 1.0933 estimate D2E/DX2 ! ! R18 R(8,9) 1.2219 estimate D2E/DX2 ! ! R19 R(8,10) 1.2828 estimate D2E/DX2 ! ! R20 R(10,23) 0.9347 estimate D2E/DX2 ! ! R21 R(10,24) 0.9351 estimate D2E/DX2 ! ! R22 R(11,12) 1.222 estimate D2E/DX2 ! ! R23 R(11,13) 1.2283 estimate D2E/DX2 ! ! R24 R(13,25) 0.8806 estimate D2E/DX2 ! ! A1 A(2,1,14) 108.9616 estimate D2E/DX2 ! ! A2 A(2,1,15) 110.7812 estimate D2E/DX2 ! ! A3 A(2,1,16) 112.7146 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.7383 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.4622 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.0603 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6498 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.458 estimate D2E/DX2 ! ! A9 A(3,2,4) 121.8831 estimate D2E/DX2 ! ! A10 A(2,4,5) 128.6299 estimate D2E/DX2 ! ! A11 A(2,4,17) 115.727 estimate D2E/DX2 ! ! A12 A(5,4,17) 115.5877 estimate D2E/DX2 ! ! A13 A(4,5,6) 110.5392 estimate D2E/DX2 ! ! A14 A(4,5,11) 107.7623 estimate D2E/DX2 ! ! A15 A(4,5,18) 110.5239 estimate D2E/DX2 ! ! A16 A(6,5,11) 113.0121 estimate D2E/DX2 ! ! A17 A(6,5,18) 106.4873 estimate D2E/DX2 ! ! A18 A(11,5,18) 108.5122 estimate D2E/DX2 ! ! A19 A(5,6,7) 115.0309 estimate D2E/DX2 ! ! A20 A(5,6,19) 108.2334 estimate D2E/DX2 ! ! A21 A(5,6,20) 109.261 estimate D2E/DX2 ! ! A22 A(7,6,19) 107.9485 estimate D2E/DX2 ! ! A23 A(7,6,20) 109.161 estimate D2E/DX2 ! ! A24 A(19,6,20) 106.8939 estimate D2E/DX2 ! ! A25 A(6,7,8) 117.1858 estimate D2E/DX2 ! ! A26 A(6,7,21) 108.1845 estimate D2E/DX2 ! ! A27 A(6,7,22) 108.7698 estimate D2E/DX2 ! ! A28 A(8,7,21) 107.9633 estimate D2E/DX2 ! ! A29 A(8,7,22) 107.0637 estimate D2E/DX2 ! ! A30 A(21,7,22) 107.2759 estimate D2E/DX2 ! ! A31 A(7,8,9) 119.3418 estimate D2E/DX2 ! ! A32 A(7,8,10) 124.0023 estimate D2E/DX2 ! ! A33 A(9,8,10) 116.6552 estimate D2E/DX2 ! ! A34 A(8,10,23) 120.4642 estimate D2E/DX2 ! ! A35 A(8,10,24) 120.0959 estimate D2E/DX2 ! ! A36 A(23,10,24) 119.4398 estimate D2E/DX2 ! ! A37 A(5,11,12) 121.4091 estimate D2E/DX2 ! ! A38 A(5,11,13) 121.4769 estimate D2E/DX2 ! ! A39 A(12,11,13) 117.1037 estimate D2E/DX2 ! ! A40 A(11,13,25) 121.0702 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 61.8536 estimate D2E/DX2 ! ! D2 D(14,1,2,4) -117.0668 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -57.7303 estimate D2E/DX2 ! ! D4 D(15,1,2,4) 123.3493 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -178.9505 estimate D2E/DX2 ! ! D6 D(16,1,2,4) 2.1292 estimate D2E/DX2 ! ! D7 D(1,2,4,5) 153.745 estimate D2E/DX2 ! ! D8 D(1,2,4,17) -23.4019 estimate D2E/DX2 ! ! D9 D(3,2,4,5) -25.1288 estimate D2E/DX2 ! ! D10 D(3,2,4,17) 157.7244 estimate D2E/DX2 ! ! D11 D(2,4,5,6) 113.2763 estimate D2E/DX2 ! ! D12 D(2,4,5,11) -122.7799 estimate D2E/DX2 ! ! D13 D(2,4,5,18) -4.3607 estimate D2E/DX2 ! ! D14 D(17,4,5,6) -69.5736 estimate D2E/DX2 ! ! D15 D(17,4,5,11) 54.3702 estimate D2E/DX2 ! ! D16 D(17,4,5,18) 172.7894 estimate D2E/DX2 ! ! D17 D(4,5,6,7) -176.3145 estimate D2E/DX2 ! ! D18 D(4,5,6,19) -55.523 estimate D2E/DX2 ! ! D19 D(4,5,6,20) 60.531 estimate D2E/DX2 ! ! D20 D(11,5,6,7) 62.8168 estimate D2E/DX2 ! ! D21 D(11,5,6,19) -176.3917 estimate D2E/DX2 ! ! D22 D(11,5,6,20) -60.3377 estimate D2E/DX2 ! ! D23 D(18,5,6,7) -56.2256 estimate D2E/DX2 ! ! D24 D(18,5,6,19) 64.5659 estimate D2E/DX2 ! ! D25 D(18,5,6,20) -179.3801 estimate D2E/DX2 ! ! D26 D(4,5,11,12) 116.2479 estimate D2E/DX2 ! ! D27 D(4,5,11,13) -64.9505 estimate D2E/DX2 ! ! D28 D(6,5,11,12) -121.3187 estimate D2E/DX2 ! ! D29 D(6,5,11,13) 57.4829 estimate D2E/DX2 ! ! D30 D(18,5,11,12) -3.4546 estimate D2E/DX2 ! ! D31 D(18,5,11,13) 175.347 estimate D2E/DX2 ! ! D32 D(5,6,7,8) -178.7299 estimate D2E/DX2 ! ! D33 D(5,6,7,21) 59.0177 estimate D2E/DX2 ! ! D34 D(5,6,7,22) -57.1994 estimate D2E/DX2 ! ! D35 D(19,6,7,8) 60.3229 estimate D2E/DX2 ! ! D36 D(19,6,7,21) -61.9295 estimate D2E/DX2 ! ! D37 D(19,6,7,22) -178.1466 estimate D2E/DX2 ! ! D38 D(20,6,7,8) -55.5221 estimate D2E/DX2 ! ! D39 D(20,6,7,21) -177.7745 estimate D2E/DX2 ! ! D40 D(20,6,7,22) 66.0084 estimate D2E/DX2 ! ! D41 D(6,7,8,9) -179.9248 estimate D2E/DX2 ! ! D42 D(6,7,8,10) 0.397 estimate D2E/DX2 ! ! D43 D(21,7,8,9) -57.5583 estimate D2E/DX2 ! ! D44 D(21,7,8,10) 122.7636 estimate D2E/DX2 ! ! D45 D(22,7,8,9) 57.6609 estimate D2E/DX2 ! ! D46 D(22,7,8,10) -122.0172 estimate D2E/DX2 ! ! D47 D(7,8,10,23) 179.4265 estimate D2E/DX2 ! ! D48 D(7,8,10,24) -0.4728 estimate D2E/DX2 ! ! D49 D(9,8,10,23) -0.2596 estimate D2E/DX2 ! ! D50 D(9,8,10,24) 179.8411 estimate D2E/DX2 ! ! D51 D(5,11,13,25) -177.529 estimate D2E/DX2 ! ! D52 D(12,11,13,25) 1.3221 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 126 maximum allowed number of steps= 150. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443313 0.000000 3 O 2.286541 1.225924 0.000000 4 N 2.380888 1.298337 2.206799 0.000000 5 C 3.691827 2.433651 2.859410 1.401691 0.000000 6 C 4.732927 3.452132 3.726301 2.430793 1.554158 7 C 6.158888 4.812795 4.888329 3.836033 2.623283 8 C 7.273350 5.952957 5.993930 4.996107 3.943837 9 O 8.390810 7.038920 7.005223 6.092831 4.931414 10 N 7.351858 6.126650 6.227339 5.210815 4.439448 11 C 4.352527 3.395339 4.019922 2.308290 1.455554 12 O 4.983927 4.073704 4.520021 3.232909 2.337952 13 O 4.767330 4.042167 4.883813 2.840513 2.344055 14 H 1.092026 2.073633 2.605901 3.066655 4.198929 15 H 1.091228 2.095600 2.606560 3.121224 4.451440 16 H 1.092726 2.120190 3.210797 2.526153 3.866606 17 H 2.503862 1.902095 2.992293 0.936385 1.993814 18 H 3.955957 2.598141 2.564198 2.060913 1.097321 19 H 4.635507 3.331494 3.370237 2.638834 2.162923 20 H 4.920554 3.844960 4.374306 2.692711 2.176468 21 H 6.285859 4.868526 4.691804 4.102964 2.842981 22 H 6.505142 5.236323 5.458144 4.139856 2.838096 23 H 8.222879 7.017783 7.092807 6.122619 5.374054 24 H 6.651191 5.503181 5.681012 4.620947 4.064720 25 H 5.417190 4.799893 5.653451 3.655112 3.154055 6 7 8 9 10 6 C 0.000000 7 C 1.555705 0.000000 8 C 2.566548 1.450745 0.000000 9 O 3.690090 2.309775 1.221921 0.000000 10 N 2.896672 2.414887 1.282796 2.131914 0.000000 11 C 2.510521 3.129307 4.469808 5.296223 5.117176 12 O 3.460492 3.705814 5.097723 5.726961 5.943489 13 O 2.974378 3.627116 4.748473 5.587858 5.236057 14 H 5.437358 6.752558 7.968622 9.027310 8.174327 15 H 5.266030 6.734696 7.723837 8.873996 7.656624 16 H 4.872337 6.333871 7.421378 8.557767 7.453144 17 H 2.739053 4.199052 5.244420 6.377517 5.323696 18 H 2.141849 2.795467 4.168418 5.021574 4.823859 19 H 1.094638 2.160557 2.819823 3.969238 2.862197 20 H 1.094946 2.176540 2.805271 3.965522 2.810693 21 H 2.163065 1.093848 2.068813 2.593310 3.112667 22 H 2.170264 1.093289 2.056883 2.579593 3.097842 23 H 3.830491 3.260031 1.932611 2.322589 0.934681 24 H 2.524736 2.593055 1.929487 2.983867 0.935076 25 H 3.781567 4.233337 5.306733 6.028279 5.855474 11 12 13 14 15 11 C 0.000000 12 O 1.222048 0.000000 13 O 1.228340 2.090460 0.000000 14 H 4.695543 5.080241 5.216513 0.000000 15 H 5.285086 5.985745 5.673272 1.774520 0.000000 16 H 4.256457 4.973270 4.392206 1.761455 1.767531 17 H 2.516735 3.577127 2.617967 3.315434 3.201202 18 H 2.082547 2.441635 3.214470 4.267433 4.688491 19 H 3.425719 4.337448 3.957628 5.403515 4.963530 20 H 2.768523 3.885235 2.756729 5.735931 5.421392 21 H 3.474787 3.786982 4.250717 6.760118 6.855174 22 H 2.793281 3.203593 3.140582 7.026803 7.207362 23 H 6.020038 6.826120 6.082271 9.068387 8.477646 24 H 4.859926 5.817613 4.933631 7.533324 6.894046 25 H 1.844089 2.264367 0.880570 5.772158 6.366026 16 17 18 19 20 16 H 0.000000 17 H 2.251962 0.000000 18 H 4.376579 2.879444 0.000000 19 H 4.938832 3.042098 2.474677 0.000000 20 H 4.837235 2.613933 3.051097 1.758906 0.000000 21 H 6.624688 4.665249 2.572640 2.477592 3.064212 22 H 6.557454 4.407125 3.104129 3.057773 2.531672 23 H 8.314315 6.203742 5.740758 3.739207 3.683925 24 H 6.724930 4.661886 4.566072 2.349872 2.277831 25 H 4.962852 3.400037 3.921958 4.799987 3.533728 21 22 23 24 25 21 H 0.000000 22 H 1.761272 0.000000 23 H 3.881159 3.861748 0.000000 24 H 3.352756 3.342277 1.614667 0.000000 25 H 4.844895 3.564863 6.659770 5.625326 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.978586 -1.047533 0.508423 2 6 0 2.678001 -1.022812 -0.116895 3 8 0 2.526804 -1.678765 -1.141470 4 7 0 1.718356 -0.308930 0.388211 5 6 0 0.609439 0.251146 -0.260910 6 6 0 -0.704288 -0.422342 0.224828 7 6 0 -1.996259 0.059225 -0.495673 8 6 0 -3.253280 -0.518580 -0.058975 9 8 0 -4.292359 -0.169518 -0.598939 10 7 0 -3.356046 -1.386506 0.880019 11 6 0 0.634321 1.686976 -0.023406 12 8 0 0.772259 2.482010 -0.941174 13 8 0 0.495956 2.152973 1.104654 14 1 0 4.713528 -0.632970 -0.184771 15 1 0 4.269072 -2.069476 0.757478 16 1 0 4.018226 -0.451536 1.423445 17 1 0 1.795539 -0.111224 1.300227 18 1 0 0.667783 0.075861 -1.342568 19 1 0 -0.613605 -1.502021 0.068939 20 1 0 -0.813890 -0.264588 1.302792 21 1 0 -1.885924 -0.142098 -1.565158 22 1 0 -2.082553 1.142561 -0.376431 23 1 0 -4.193325 -1.720547 1.127015 24 1 0 -2.591086 -1.689234 1.324495 25 1 0 0.479656 3.023235 1.238004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1700016 0.3993107 0.3355802 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 826.8186860249 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.318471750 A.U. after 15 cycles Convg = 0.8341D-08 -V/T = 2.0061 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22128 -19.12658 -19.10096 -19.08374 -14.36928 Alpha occ. eigenvalues -- -14.34972 -10.32518 -10.28244 -10.27342 -10.25257 Alpha occ. eigenvalues -- -10.21476 -10.20153 -10.19308 -1.18609 -1.04747 Alpha occ. eigenvalues -- -1.03825 -1.01761 -0.96377 -0.92816 -0.83047 Alpha occ. eigenvalues -- -0.78004 -0.74920 -0.71115 -0.65805 -0.62741 Alpha occ. eigenvalues -- -0.61367 -0.58113 -0.56787 -0.51165 -0.50308 Alpha occ. eigenvalues -- -0.49114 -0.48759 -0.47062 -0.46594 -0.45262 Alpha occ. eigenvalues -- -0.42809 -0.42064 -0.40588 -0.39437 -0.38975 Alpha occ. eigenvalues -- -0.38427 -0.36770 -0.36192 -0.35315 -0.32290 Alpha occ. eigenvalues -- -0.28257 -0.25963 -0.25691 -0.24321 -0.23129 Alpha virt. eigenvalues -- -0.00771 0.03088 0.03945 0.05974 0.08143 Alpha virt. eigenvalues -- 0.08510 0.10983 0.12280 0.13119 0.13528 Alpha virt. eigenvalues -- 0.14884 0.15929 0.16893 0.18026 0.19029 Alpha virt. eigenvalues -- 0.20486 0.20714 0.23193 0.24387 0.26966 Alpha virt. eigenvalues -- 0.30929 0.32217 0.33767 0.37245 0.39460 Alpha virt. eigenvalues -- 0.42043 0.45036 0.50619 0.52139 0.53361 Alpha virt. eigenvalues -- 0.54250 0.54721 0.55286 0.57171 0.57763 Alpha virt. eigenvalues -- 0.59916 0.60766 0.61365 0.63884 0.65467 Alpha virt. eigenvalues -- 0.66636 0.66765 0.69350 0.69704 0.70963 Alpha virt. eigenvalues -- 0.72171 0.73830 0.74738 0.78637 0.79155 Alpha virt. eigenvalues -- 0.80850 0.81503 0.82622 0.84480 0.85573 Alpha virt. eigenvalues -- 0.86841 0.88124 0.89262 0.89804 0.90844 Alpha virt. eigenvalues -- 0.91796 0.92093 0.92800 0.93599 0.94690 Alpha virt. eigenvalues -- 0.95399 0.97314 0.98066 1.00166 1.02480 Alpha virt. eigenvalues -- 1.03450 1.04877 1.06181 1.08728 1.10015 Alpha virt. eigenvalues -- 1.11204 1.13047 1.14799 1.17429 1.21451 Alpha virt. eigenvalues -- 1.23350 1.27727 1.32840 1.35348 1.39175 Alpha virt. eigenvalues -- 1.41146 1.42018 1.43671 1.46448 1.49260 Alpha virt. eigenvalues -- 1.52944 1.55529 1.57632 1.60481 1.65158 Alpha virt. eigenvalues -- 1.66424 1.67880 1.71185 1.71616 1.76472 Alpha virt. eigenvalues -- 1.77201 1.80576 1.82815 1.83509 1.84720 Alpha virt. eigenvalues -- 1.85400 1.86297 1.87863 1.89119 1.90104 Alpha virt. eigenvalues -- 1.90955 1.92645 1.94709 1.95674 1.96363 Alpha virt. eigenvalues -- 2.00324 2.02012 2.03837 2.08018 2.08622 Alpha virt. eigenvalues -- 2.11194 2.13176 2.17476 2.19817 2.21733 Alpha virt. eigenvalues -- 2.23625 2.24704 2.25811 2.29995 2.34402 Alpha virt. eigenvalues -- 2.38333 2.38712 2.42841 2.48268 2.50751 Alpha virt. eigenvalues -- 2.51188 2.54641 2.56999 2.60155 2.63209 Alpha virt. eigenvalues -- 2.65415 2.66184 2.67009 2.74692 2.80167 Alpha virt. eigenvalues -- 2.80959 2.90696 2.92810 2.94345 2.95913 Alpha virt. eigenvalues -- 2.98005 3.05034 3.06065 3.15843 3.20227 Alpha virt. eigenvalues -- 3.25636 3.87915 3.92502 4.04837 4.07616 Alpha virt. eigenvalues -- 4.07947 4.16249 4.20107 4.25779 4.28096 Alpha virt. eigenvalues -- 4.44897 4.52655 4.58692 4.67847 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.528462 2 C 0.571330 3 O -0.512302 4 N -0.561804 5 C -0.030911 6 C -0.323308 7 C -0.353146 8 C 0.564880 9 O -0.536461 10 N -0.696334 11 C 0.536280 12 O -0.488870 13 O -0.486432 14 H 0.202205 15 H 0.188709 16 H 0.131665 17 H 0.324679 18 H 0.216521 19 H 0.170640 20 H 0.136979 21 H 0.195783 22 H 0.187620 23 H 0.343339 24 H 0.326315 25 H 0.421084 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.005883 2 C 0.571330 3 O -0.512302 4 N -0.237125 5 C 0.185609 6 C -0.015689 7 C 0.030257 8 C 0.564880 9 O -0.536461 10 N -0.026680 11 C 0.536280 12 O -0.488870 13 O -0.065347 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3272.6700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2243 Y= -0.1816 Z= 6.9756 Tot= 7.3239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.140680248 RMS 0.028066997 Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.01354 0.01417 0.01516 Eigenvalues --- 0.01669 0.01967 0.02126 0.02156 0.02220 Eigenvalues --- 0.03037 0.03223 0.03242 0.03242 0.03856 Eigenvalues --- 0.03963 0.04707 0.04821 0.05280 0.05428 Eigenvalues --- 0.07026 0.07520 0.07872 0.08644 0.10273 Eigenvalues --- 0.12445 0.13363 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17747 Eigenvalues --- 0.18310 0.21976 0.22003 0.22067 0.24997 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.27172 0.27301 0.33980 0.34247 0.34282 Eigenvalues --- 0.34372 0.34435 0.34500 0.34580 0.34671 Eigenvalues --- 0.37527 0.38147 0.39134 0.45341 0.60879 Eigenvalues --- 0.61199 0.61296 0.67657 0.72207 0.76774 Eigenvalues --- 0.91782 0.92806 0.94481 0.945371000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=8.919D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.156D-01. Angle between NR and scaled steps= 43.49 degrees. Angle between quadratic step and forces= 13.95 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04364039 RMS(Int)= 0.00059226 Iteration 2 RMS(Cart)= 0.00113974 RMS(Int)= 0.00001217 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00001214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72747 0.05197 0.00000 0.06441 0.06441 2.79187 R2 2.06363 0.00111 0.00000 0.00146 0.00146 2.06509 R3 2.06212 0.00157 0.00000 0.00206 0.00206 2.06418 R4 2.06495 0.00453 0.00000 0.00596 0.00596 2.07091 R5 2.31666 0.01890 0.00000 0.01406 0.01406 2.33072 R6 2.45350 0.08304 0.00000 0.07604 0.07604 2.52954 R7 2.64881 0.04402 0.00000 0.05066 0.05066 2.69947 R8 1.76951 0.08670 0.00000 0.08464 0.08464 1.85415 R9 2.93693 -0.00146 0.00000 -0.00212 -0.00212 2.93482 R10 2.75060 0.04244 0.00000 0.05367 0.05367 2.80427 R11 2.07364 -0.00506 0.00000 -0.00670 -0.00670 2.06693 R12 2.93986 -0.00434 0.00000 -0.00631 -0.00631 2.93354 R13 2.06857 0.00135 0.00000 0.00178 0.00178 2.07034 R14 2.06915 0.00324 0.00000 0.00428 0.00428 2.07342 R15 2.74151 0.04581 0.00000 0.05748 0.05748 2.79899 R16 2.06707 0.00113 0.00000 0.00148 0.00148 2.06856 R17 2.06602 0.00203 0.00000 0.00267 0.00267 2.06869 R18 2.30910 0.03179 0.00000 0.02336 0.02336 2.33245 R19 2.42413 0.10073 0.00000 0.08854 0.08854 2.51268 R20 1.76629 0.08514 0.00000 0.08277 0.08277 1.84906 R21 1.76704 0.08651 0.00000 0.08419 0.08419 1.85123 R22 2.30934 0.01885 0.00000 0.01386 0.01386 2.32319 R23 2.32123 0.14068 0.00000 0.10550 0.10550 2.42673 R24 1.66404 0.11666 0.00000 0.09859 0.09859 1.76263 A1 1.90174 -0.00217 0.00000 -0.00403 -0.00403 1.89770 A2 1.93350 -0.00090 0.00000 -0.00167 -0.00169 1.93181 A3 1.96724 0.00653 0.00000 0.01174 0.01173 1.97897 A4 1.89784 -0.00176 0.00000 -0.00383 -0.00385 1.89399 A5 1.87557 -0.00096 0.00000 -0.00142 -0.00142 1.87415 A6 1.88601 -0.00098 0.00000 -0.00123 -0.00124 1.88477 A7 2.05338 0.01462 0.00000 0.02197 0.02197 2.07534 A8 2.10239 -0.01595 0.00000 -0.02397 -0.02397 2.07842 A9 2.12726 0.00131 0.00000 0.00197 0.00197 2.12923 A10 2.24502 -0.01762 0.00000 -0.02771 -0.02771 2.21731 A11 2.01982 0.01178 0.00000 0.01903 0.01903 2.03885 A12 2.01739 0.00586 0.00000 0.00875 0.00875 2.02613 A13 1.92927 0.00171 0.00000 0.00347 0.00348 1.93276 A14 1.88081 0.00635 0.00000 0.01110 0.01112 1.89192 A15 1.92901 -0.00525 0.00000 -0.00991 -0.00991 1.91910 A16 1.97243 -0.00553 0.00000 -0.00870 -0.00872 1.96371 A17 1.85855 0.00436 0.00000 0.00774 0.00773 1.86629 A18 1.89390 -0.00203 0.00000 -0.00445 -0.00442 1.88947 A19 2.00767 -0.00479 0.00000 -0.00769 -0.00768 1.99998 A20 1.88903 -0.00275 0.00000 -0.00585 -0.00583 1.88320 A21 1.90696 0.00076 0.00000 0.00062 0.00063 1.90759 A22 1.88406 0.00533 0.00000 0.00978 0.00975 1.89381 A23 1.90522 0.00189 0.00000 0.00336 0.00334 1.90856 A24 1.86565 -0.00016 0.00000 0.00030 0.00027 1.86592 A25 2.04528 0.00034 0.00000 0.00076 0.00077 2.04604 A26 1.88818 0.00235 0.00000 0.00447 0.00447 1.89264 A27 1.89839 0.00236 0.00000 0.00459 0.00459 1.90298 A28 1.88431 -0.00192 0.00000 -0.00368 -0.00369 1.88063 A29 1.86861 -0.00136 0.00000 -0.00253 -0.00254 1.86608 A30 1.87232 -0.00210 0.00000 -0.00427 -0.00429 1.86803 A31 2.08291 -0.00333 0.00000 -0.00500 -0.00500 2.07790 A32 2.16425 -0.02885 0.00000 -0.04335 -0.04335 2.12090 A33 2.03602 0.03218 0.00000 0.04835 0.04835 2.08437 A34 2.10250 -0.00931 0.00000 -0.01618 -0.01618 2.08632 A35 2.09607 0.01146 0.00000 0.01992 0.01992 2.11599 A36 2.08462 -0.00215 0.00000 -0.00373 -0.00373 2.08088 A37 2.11899 -0.00085 0.00000 -0.00127 -0.00127 2.11772 A38 2.12017 -0.04218 0.00000 -0.06337 -0.06337 2.05680 A39 2.04385 0.04306 0.00000 0.06470 0.06470 2.10854 A40 2.11307 -0.03201 0.00000 -0.05562 -0.05562 2.05746 D1 1.07955 -0.00189 0.00000 -0.00381 -0.00381 1.07574 D2 -2.04320 -0.00114 0.00000 -0.00213 -0.00211 -2.04531 D3 -1.00758 0.00220 0.00000 0.00447 0.00447 -1.00312 D4 2.15285 0.00295 0.00000 0.00616 0.00616 2.15901 D5 -3.12327 -0.00046 0.00000 -0.00093 -0.00094 -3.12421 D6 0.03716 0.00029 0.00000 0.00076 0.00076 0.03792 D7 2.68336 0.00732 0.00000 0.01642 0.01643 2.69979 D8 -0.40844 0.00641 0.00000 0.01428 0.01428 -0.39416 D9 -0.43858 0.00797 0.00000 0.01798 0.01797 -0.42061 D10 2.75281 0.00706 0.00000 0.01583 0.01582 2.76863 D11 1.97704 0.00073 0.00000 0.00030 0.00027 1.97732 D12 -2.14291 -0.00083 0.00000 -0.00091 -0.00089 -2.14380 D13 -0.07611 -0.00246 0.00000 -0.00526 -0.00526 -0.08137 D14 -1.21429 0.00178 0.00000 0.00269 0.00266 -1.21162 D15 0.94894 0.00022 0.00000 0.00148 0.00151 0.95044 D16 3.01574 -0.00141 0.00000 -0.00287 -0.00287 3.01287 D17 -3.07727 0.00186 0.00000 0.00352 0.00351 -3.07376 D18 -0.96906 0.00352 0.00000 0.00669 0.00669 -0.96237 D19 1.05647 0.00222 0.00000 0.00417 0.00415 1.06062 D20 1.09636 -0.00372 0.00000 -0.00725 -0.00726 1.08910 D21 -3.07862 -0.00206 0.00000 -0.00408 -0.00407 -3.08268 D22 -1.05309 -0.00336 0.00000 -0.00660 -0.00661 -1.05970 D23 -0.98132 -0.00088 0.00000 -0.00181 -0.00180 -0.98313 D24 1.12689 0.00078 0.00000 0.00136 0.00138 1.12827 D25 -3.13077 -0.00052 0.00000 -0.00116 -0.00116 -3.13193 D26 2.02891 -0.00261 0.00000 -0.00554 -0.00553 2.02338 D27 -1.13360 -0.00075 0.00000 -0.00136 -0.00137 -1.13497 D28 -2.11741 0.00045 0.00000 0.00104 0.00103 -2.11638 D29 1.00327 0.00231 0.00000 0.00522 0.00518 1.00845 D30 -0.06029 0.00119 0.00000 0.00248 0.00251 -0.05779 D31 3.06038 0.00305 0.00000 0.00666 0.00666 3.06705 D32 -3.11942 -0.00098 0.00000 -0.00195 -0.00196 -3.12138 D33 1.03005 -0.00058 0.00000 -0.00123 -0.00124 1.02882 D34 -0.99832 -0.00063 0.00000 -0.00105 -0.00106 -0.99937 D35 1.05283 0.00176 0.00000 0.00340 0.00342 1.05626 D36 -1.08087 0.00216 0.00000 0.00412 0.00414 -1.07673 D37 -3.10924 0.00212 0.00000 0.00430 0.00432 -3.10492 D38 -0.96904 -0.00194 0.00000 -0.00404 -0.00405 -0.97310 D39 -3.10275 -0.00154 0.00000 -0.00332 -0.00334 -3.10609 D40 1.15206 -0.00159 0.00000 -0.00314 -0.00315 1.14891 D41 -3.14028 0.00005 0.00000 0.00011 0.00011 -3.14017 D42 0.00693 -0.00016 0.00000 -0.00036 -0.00036 0.00657 D43 -1.00458 0.00186 0.00000 0.00359 0.00359 -1.00100 D44 2.14263 0.00164 0.00000 0.00313 0.00312 2.14575 D45 1.00637 -0.00221 0.00000 -0.00445 -0.00444 1.00193 D46 -2.12960 -0.00242 0.00000 -0.00491 -0.00491 -2.13451 D47 3.13158 0.00033 0.00000 0.00076 0.00076 3.13234 D48 -0.00825 -0.00017 0.00000 -0.00036 -0.00036 -0.00861 D49 -0.00453 0.00021 0.00000 0.00045 0.00045 -0.00408 D50 3.13882 -0.00029 0.00000 -0.00067 -0.00067 3.13815 D51 -3.09847 -0.00179 0.00000 -0.00414 -0.00417 -3.10264 D52 0.02307 -0.00047 0.00000 -0.00082 -0.00079 0.02229 Item Value Threshold Converged? Maximum Force 0.140680 0.002500 NO RMS Force 0.028067 0.001667 NO Maximum Displacement 0.139917 0.010000 NO RMS Displacement 0.043355 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477396 0.000000 3 O 2.337864 1.233366 0.000000 4 N 2.428398 1.338575 2.250003 0.000000 5 C 3.760194 2.477127 2.890363 1.428497 0.000000 6 C 4.802137 3.497628 3.763834 2.454326 1.553037 7 C 6.218191 4.843595 4.902852 3.854406 2.613092 8 C 7.363093 6.014841 6.040340 5.043106 3.964993 9 O 8.484827 7.102657 7.048689 6.145730 4.955415 10 N 7.401888 6.156843 6.253887 5.221503 4.441223 11 C 4.454150 3.473207 4.076931 2.362396 1.483955 12 O 5.081733 4.142571 4.563611 3.288038 2.368763 13 O 4.864373 4.121725 4.953493 2.872570 2.373069 14 H 1.092799 2.100902 2.655834 3.113067 4.265985 15 H 1.092318 2.125063 2.659399 3.171597 4.520222 16 H 1.095880 2.160778 3.262244 2.568639 3.939550 17 H 2.567676 1.984828 3.081356 0.981175 2.058169 18 H 4.000839 2.609871 2.564750 2.074483 1.093773 19 H 4.687828 3.359606 3.402027 2.649223 2.158264 20 H 4.998430 3.903210 4.426168 2.714678 2.177618 21 H 6.336878 4.887639 4.691853 4.121864 2.834811 22 H 6.570496 5.273589 5.474177 4.162107 2.831199 23 H 8.308996 7.086531 7.157684 6.173612 5.419631 24 H 6.663203 5.502671 5.686449 4.599009 4.049504 25 H 5.553678 4.921652 5.763995 3.731912 3.223116 6 7 8 9 10 6 C 0.000000 7 C 1.552364 0.000000 8 C 2.589942 1.481161 0.000000 9 O 3.719827 2.343713 1.234281 0.000000 10 N 2.897117 2.453764 1.329652 2.214498 0.000000 11 C 2.525639 3.120301 4.489859 5.311830 5.131619 12 O 3.480177 3.700044 5.118372 5.738131 5.969361 13 O 2.963850 3.618212 4.748116 5.596259 5.204420 14 H 5.503620 6.808408 8.055710 9.116972 8.226473 15 H 5.341385 6.798184 7.818597 8.972862 7.710889 16 H 4.943315 6.400184 7.516360 8.659974 7.502214 17 H 2.791775 4.248915 5.316051 6.457856 5.346938 18 H 2.144201 2.790635 4.194050 5.048862 4.837156 19 H 1.095578 2.165604 2.848233 4.007095 2.858189 20 H 1.097209 2.177738 2.828224 3.997756 2.800998 21 H 2.164042 1.094632 2.093020 2.620383 3.155474 22 H 2.171769 1.094702 2.082283 2.607596 3.142377 23 H 3.874649 3.340348 2.002047 2.428752 0.978482 24 H 2.516754 2.646355 2.019558 3.103497 0.979628 25 H 3.817160 4.257326 5.334843 6.055926 5.862628 11 12 13 14 15 11 C 0.000000 12 O 1.229380 0.000000 13 O 1.284170 2.185802 0.000000 14 H 4.790488 5.174599 5.319845 0.000000 15 H 5.388413 6.081833 5.767743 1.773583 0.000000 16 H 4.369893 5.087282 4.495663 1.763706 1.770169 17 H 2.595755 3.660534 2.639190 3.376216 3.269301 18 H 2.101317 2.466762 3.257033 4.316927 4.730874 19 H 3.443997 4.359251 3.944953 5.457140 5.023397 20 H 2.780683 3.904104 2.714265 5.807199 5.510897 21 H 3.468850 3.780255 4.262536 6.810341 6.906767 22 H 2.773277 3.186874 3.136841 7.086050 7.276763 23 H 6.076883 6.894735 6.087558 9.158623 8.564978 24 H 4.866117 5.839580 4.882203 7.549455 6.910442 25 H 1.907737 2.361540 0.932741 5.909843 6.503319 16 17 18 19 20 16 H 0.000000 17 H 2.296282 0.000000 18 H 4.426034 2.935648 0.000000 19 H 4.986953 3.081609 2.474670 0.000000 20 H 4.916768 2.651489 3.053808 1.761655 0.000000 21 H 6.683279 4.721638 2.569774 2.486106 3.068584 22 H 6.634196 4.458650 3.100753 3.064914 2.536046 23 H 8.398272 6.262801 5.798176 3.776450 3.715421 24 H 6.731699 4.645299 4.565430 2.329416 2.253176 25 H 5.105533 3.464205 4.000136 4.836180 3.541224 21 22 23 24 25 21 H 0.000000 22 H 1.760255 0.000000 23 H 3.965117 3.947497 0.000000 24 H 3.408048 3.399795 1.689120 0.000000 25 H 4.887368 3.582750 6.699609 5.621172 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.046733 -1.040335 0.510718 2 6 0 2.718754 -1.023845 -0.136505 3 8 0 2.554650 -1.665238 -1.177118 4 7 0 1.737621 -0.295390 0.409858 5 6 0 0.602484 0.257877 -0.257948 6 6 0 -0.706889 -0.420215 0.229556 7 6 0 -1.990138 0.047967 -0.507947 8 6 0 -3.276425 -0.542324 -0.071071 9 8 0 -4.317717 -0.195116 -0.635523 10 7 0 -3.333702 -1.430752 0.916547 11 6 0 0.598543 1.725346 -0.037403 12 8 0 0.730075 2.512744 -0.972325 13 8 0 0.434028 2.151077 1.162923 14 1 0 4.778278 -0.611047 -0.178313 15 1 0 4.349257 -2.063525 0.744641 16 1 0 4.086652 -0.455529 1.436656 17 1 0 1.821641 -0.084818 1.364481 18 1 0 0.675458 0.073183 -1.333542 19 1 0 -0.599180 -1.501243 0.087892 20 1 0 -0.824095 -0.249669 1.307074 21 1 0 -1.872029 -0.162199 -1.575702 22 1 0 -2.085984 1.133454 -0.403523 23 1 0 -4.200126 -1.796380 1.186828 24 1 0 -2.523612 -1.727168 1.380834 25 1 0 0.399647 3.073377 1.297780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1359633 0.3926179 0.3311602 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 815.4898285423 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.379665368 A.U. after 13 cycles Convg = 0.6117D-08 -V/T = 2.0080 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.058228564 RMS 0.011696774 Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.72D-01 RLast= 3.01D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00230 0.01354 0.01417 0.01516 Eigenvalues --- 0.01669 0.02002 0.02148 0.02151 0.02223 Eigenvalues --- 0.03037 0.03242 0.03242 0.03262 0.03841 Eigenvalues --- 0.03963 0.04715 0.04806 0.05280 0.05402 Eigenvalues --- 0.07021 0.07447 0.07896 0.08572 0.10298 Eigenvalues --- 0.12394 0.13373 0.15785 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16041 0.17758 Eigenvalues --- 0.18391 0.21895 0.21971 0.22057 0.24543 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.26225 Eigenvalues --- 0.27161 0.27298 0.33981 0.34250 0.34282 Eigenvalues --- 0.34371 0.34435 0.34506 0.34579 0.34671 Eigenvalues --- 0.37467 0.38051 0.39292 0.45406 0.60969 Eigenvalues --- 0.61232 0.63238 0.66616 0.71686 0.75642 Eigenvalues --- 0.87432 0.93041 0.94499 1.001751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.70329 -0.70329 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 0.593 Iteration 1 RMS(Cart)= 0.07567629 RMS(Int)= 0.00234598 Iteration 2 RMS(Cart)= 0.00358641 RMS(Int)= 0.00008374 Iteration 3 RMS(Cart)= 0.00000753 RMS(Int)= 0.00008359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008359 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.79187 0.02496 0.02688 0.01142 0.03831 2.83018 R2 2.06509 0.00073 0.00061 0.00085 0.00146 2.06655 R3 2.06418 0.00091 0.00086 0.00084 0.00170 2.06588 R4 2.07091 0.00134 0.00249 -0.00134 0.00114 2.07206 R5 2.33072 -0.00379 0.00587 -0.01210 -0.00623 2.32449 R6 2.52954 0.03373 0.03174 0.00199 0.03372 2.56326 R7 2.69947 0.01995 0.02114 0.00584 0.02699 2.72645 R8 1.85415 0.03062 0.03533 -0.00547 0.02986 1.88401 R9 2.93482 -0.00237 -0.00088 -0.00662 -0.00750 2.92731 R10 2.80427 0.02284 0.02240 0.01630 0.03870 2.84297 R11 2.06693 -0.00267 -0.00280 -0.00196 -0.00476 2.06218 R12 2.93354 -0.00419 -0.00264 -0.00914 -0.01177 2.92177 R13 2.07034 0.00073 0.00074 0.00058 0.00132 2.07167 R14 2.07342 0.00129 0.00179 0.00001 0.00179 2.07522 R15 2.79899 0.02498 0.02399 0.01819 0.04218 2.84117 R16 2.06856 0.00073 0.00062 0.00082 0.00144 2.07000 R17 2.06869 0.00109 0.00111 0.00086 0.00197 2.07066 R18 2.33245 -0.00304 0.00975 -0.01642 -0.00667 2.32579 R19 2.51268 0.03601 0.03696 -0.00453 0.03242 2.54510 R20 1.84906 0.03043 0.03455 -0.00472 0.02983 1.87889 R21 1.85123 0.02909 0.03514 -0.00782 0.02732 1.87855 R22 2.32319 -0.01246 0.00578 -0.02114 -0.01536 2.30783 R23 2.42673 0.05823 0.04404 0.00407 0.04810 2.47483 R24 1.76263 0.04144 0.04115 -0.00521 0.03594 1.79857 A1 1.89770 -0.00213 -0.00168 -0.01002 -0.01178 1.88592 A2 1.93181 -0.00136 -0.00071 -0.00731 -0.00811 1.92369 A3 1.97897 0.00302 0.00490 0.00575 0.01065 1.98962 A4 1.89399 -0.00089 -0.00161 -0.00777 -0.00955 1.88444 A5 1.87415 0.00058 -0.00059 0.00848 0.00791 1.88206 A6 1.88477 0.00070 -0.00052 0.01079 0.01026 1.89502 A7 2.07534 0.01102 0.00917 0.02090 0.03003 2.10538 A8 2.07842 -0.01125 -0.01000 -0.01981 -0.02985 2.04858 A9 2.12923 0.00022 0.00082 -0.00132 -0.00052 2.12871 A10 2.21731 -0.01346 -0.01157 -0.02928 -0.04091 2.17640 A11 2.03885 0.00849 0.00794 0.01858 0.02646 2.06531 A12 2.02613 0.00500 0.00365 0.01153 0.01511 2.04124 A13 1.93276 0.00189 0.00145 0.01279 0.01419 1.94695 A14 1.89192 0.00329 0.00464 0.00632 0.01083 1.90275 A15 1.91910 -0.00425 -0.00414 -0.02820 -0.03243 1.88667 A16 1.96371 -0.00313 -0.00364 0.00254 -0.00126 1.96245 A17 1.86629 0.00352 0.00323 0.01971 0.02308 1.88937 A18 1.88947 -0.00159 -0.00185 -0.01493 -0.01682 1.87265 A19 1.99998 -0.00387 -0.00321 -0.01186 -0.01505 1.98494 A20 1.88320 -0.00213 -0.00243 -0.01461 -0.01691 1.86629 A21 1.90759 0.00033 0.00026 -0.00724 -0.00695 1.90065 A22 1.89381 0.00414 0.00407 0.01753 0.02138 1.91519 A23 1.90856 0.00169 0.00139 0.00730 0.00849 1.91705 A24 1.86592 0.00005 0.00011 0.01039 0.01020 1.87613 A25 2.04604 0.00104 0.00032 0.00581 0.00613 2.05217 A26 1.89264 0.00219 0.00187 0.01226 0.01414 1.90678 A27 1.90298 0.00203 0.00192 0.01267 0.01458 1.91756 A28 1.88063 -0.00229 -0.00154 -0.01331 -0.01493 1.86570 A29 1.86608 -0.00171 -0.00106 -0.00860 -0.00977 1.85630 A30 1.86803 -0.00160 -0.00179 -0.01099 -0.01301 1.85502 A31 2.07790 0.00334 -0.00209 0.01890 0.01681 2.09471 A32 2.12090 -0.01617 -0.01809 -0.01881 -0.03690 2.08400 A33 2.08437 0.01282 0.02018 -0.00007 0.02010 2.10447 A34 2.08632 -0.00581 -0.00675 -0.01300 -0.01977 2.06654 A35 2.11599 0.00682 0.00831 0.01395 0.02225 2.13823 A36 2.08088 -0.00101 -0.00156 -0.00094 -0.00251 2.07837 A37 2.11772 0.00857 -0.00053 0.03613 0.03546 2.15318 A38 2.05680 -0.02525 -0.02645 -0.03389 -0.06049 1.99631 A39 2.10854 0.01670 0.02700 -0.00180 0.02506 2.13360 A40 2.05746 -0.02812 -0.02322 -0.09619 -0.11941 1.93805 D1 1.07574 -0.00148 -0.00159 -0.00499 -0.00655 1.06919 D2 -2.04531 -0.00087 -0.00088 0.00771 0.00696 -2.03835 D3 -1.00312 0.00174 0.00186 0.01512 0.01687 -0.98625 D4 2.15901 0.00235 0.00257 0.02783 0.03039 2.18940 D5 -3.12421 -0.00030 -0.00039 0.00243 0.00197 -3.12224 D6 0.03792 0.00031 0.00032 0.01514 0.01549 0.05341 D7 2.69979 0.00676 0.00686 0.12582 0.13280 2.83258 D8 -0.39416 0.00592 0.00596 0.10329 0.10928 -0.28487 D9 -0.42061 0.00726 0.00750 0.13868 0.14614 -0.27447 D10 2.76863 0.00641 0.00660 0.11614 0.12263 2.89126 D11 1.97732 0.00038 0.00011 -0.01932 -0.01934 1.95798 D12 -2.14380 -0.00007 -0.00037 -0.00347 -0.00379 -2.14759 D13 -0.08137 -0.00248 -0.00220 -0.03390 -0.03594 -0.11731 D14 -1.21162 0.00130 0.00111 0.00325 0.00418 -1.20745 D15 0.95044 0.00086 0.00063 0.01910 0.01973 0.97017 D16 3.01287 -0.00155 -0.00120 -0.01133 -0.01242 3.00045 D17 -3.07376 0.00103 0.00146 -0.05517 -0.05378 -3.12755 D18 -0.96237 0.00225 0.00279 -0.05113 -0.04833 -1.01069 D19 1.06062 0.00133 0.00173 -0.05064 -0.04898 1.01164 D20 1.08910 -0.00239 -0.00303 -0.07426 -0.07733 1.01178 D21 -3.08268 -0.00116 -0.00170 -0.07021 -0.07187 3.12863 D22 -1.05970 -0.00209 -0.00276 -0.06973 -0.07253 -1.13223 D23 -0.98313 -0.00090 -0.00075 -0.07002 -0.07074 -1.05386 D24 1.12827 0.00033 0.00058 -0.06598 -0.06528 1.06299 D25 -3.13193 -0.00060 -0.00048 -0.06549 -0.06594 3.08532 D26 2.02338 -0.00229 -0.00231 -0.00687 -0.00919 2.01419 D27 -1.13497 -0.00097 -0.00057 0.02273 0.02218 -1.11279 D28 -2.11638 0.00037 0.00043 0.01551 0.01590 -2.10049 D29 1.00845 0.00168 0.00216 0.04511 0.04727 1.05572 D30 -0.05779 0.00183 0.00105 0.03172 0.03276 -0.02503 D31 3.06705 0.00315 0.00278 0.06132 0.06413 3.13118 D32 -3.12138 -0.00077 -0.00082 -0.04241 -0.04327 3.11853 D33 1.02882 -0.00025 -0.00052 -0.03884 -0.03939 0.98942 D34 -0.99937 -0.00065 -0.00044 -0.03937 -0.03985 -1.03923 D35 1.05626 0.00149 0.00143 -0.02863 -0.02706 1.02919 D36 -1.07673 0.00201 0.00173 -0.02506 -0.02319 -1.09992 D37 -3.10492 0.00161 0.00180 -0.02560 -0.02364 -3.12856 D38 -0.97310 -0.00180 -0.00169 -0.05477 -0.05658 -1.02967 D39 -3.10609 -0.00128 -0.00139 -0.05120 -0.05270 3.12440 D40 1.14891 -0.00168 -0.00132 -0.05174 -0.05316 1.09575 D41 -3.14017 -0.00005 0.00004 -0.00539 -0.00535 3.13766 D42 0.00657 -0.00022 -0.00015 -0.00966 -0.00981 -0.00324 D43 -1.00100 0.00174 0.00150 0.00416 0.00555 -0.99544 D44 2.14575 0.00157 0.00130 -0.00010 0.00110 2.14685 D45 1.00193 -0.00206 -0.00185 -0.01920 -0.02095 0.98098 D46 -2.13451 -0.00224 -0.00205 -0.02346 -0.02541 -2.15992 D47 3.13234 0.00033 0.00032 0.00672 0.00704 3.13938 D48 -0.00861 -0.00016 -0.00015 -0.00215 -0.00230 -0.01091 D49 -0.00408 0.00018 0.00019 0.00238 0.00257 -0.00152 D50 3.13815 -0.00031 -0.00028 -0.00649 -0.00677 3.13139 D51 -3.10264 -0.00165 -0.00174 -0.02946 -0.03113 -3.13377 D52 0.02229 -0.00042 -0.00033 0.00036 -0.00003 0.02226 Item Value Threshold Converged? Maximum Force 0.058229 0.002500 NO RMS Force 0.011697 0.001667 NO Maximum Displacement 0.245044 0.010000 NO RMS Displacement 0.076298 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497667 0.000000 3 O 2.373445 1.230068 0.000000 4 N 2.439478 1.356420 2.262652 0.000000 5 C 3.794423 2.479832 2.848855 1.442778 0.000000 6 C 4.803485 3.504751 3.765857 2.474513 1.549067 7 C 6.222720 4.842876 4.890698 3.859944 2.591853 8 C 7.378333 6.037016 6.056038 5.081207 3.972050 9 O 8.507000 7.126530 7.064235 6.181307 4.962599 10 N 7.361765 6.141984 6.242811 5.234348 4.426894 11 C 4.556722 3.509239 4.028259 2.399934 1.504436 12 O 5.213891 4.184021 4.499400 3.331298 2.403302 13 O 4.919206 4.130250 4.906024 2.858483 2.367498 14 H 1.093573 2.110483 2.685308 3.116709 4.315512 15 H 1.093219 2.137728 2.689859 3.190979 4.530469 16 H 1.096484 2.186544 3.293974 2.575951 3.991594 17 H 2.576864 2.029155 3.128558 0.996977 2.092748 18 H 3.998231 2.558225 2.447418 2.061709 1.091257 19 H 4.665774 3.359376 3.419613 2.675283 2.142547 20 H 4.967641 3.894524 4.424250 2.707218 2.169689 21 H 6.363375 4.897963 4.687409 4.138383 2.806040 22 H 6.598723 5.287996 5.467592 4.171152 2.837720 23 H 8.276225 7.083997 7.159877 6.202017 5.421149 24 H 6.600316 5.474472 5.666571 4.605986 4.034775 25 H 5.618013 4.920594 5.686448 3.715906 3.203867 6 7 8 9 10 6 C 0.000000 7 C 1.546134 0.000000 8 C 2.608361 1.503482 0.000000 9 O 3.737925 2.372054 1.230753 0.000000 10 N 2.887325 2.462254 1.346810 2.239440 0.000000 11 C 2.538133 3.063844 4.482457 5.284869 5.147014 12 O 3.496386 3.651354 5.102199 5.702681 5.974470 13 O 2.956446 3.559630 4.747432 5.576648 5.233781 14 H 5.526908 6.841681 8.099921 9.172657 8.212810 15 H 5.320598 6.774561 7.801989 8.960081 7.637745 16 H 4.937261 6.399557 7.522214 8.673131 7.448304 17 H 2.832916 4.265394 5.375066 6.507546 5.394210 18 H 2.156239 2.818309 4.227123 5.095460 4.826298 19 H 1.096278 2.176446 2.871836 4.034596 2.833564 20 H 1.098158 2.179206 2.874487 4.035422 2.837908 21 H 2.169608 1.095395 2.101830 2.638258 3.159226 22 H 2.177783 1.095744 2.095016 2.624675 3.157581 23 H 3.880632 3.363706 2.019021 2.452849 0.994268 24 H 2.506660 2.661396 2.059438 3.144508 0.994084 25 H 3.819001 4.190547 5.340042 6.030888 5.925799 11 12 13 14 15 11 C 0.000000 12 O 1.221252 0.000000 13 O 1.309626 2.216600 0.000000 14 H 4.887096 5.315341 5.359009 0.000000 15 H 5.477932 6.187167 5.832174 1.768823 0.000000 16 H 4.525813 5.285503 4.593973 1.769929 1.777966 17 H 2.659347 3.719943 2.633840 3.355309 3.319520 18 H 2.104829 2.500790 3.257045 4.346875 4.682508 19 H 3.451969 4.362584 3.942863 5.461659 4.972818 20 H 2.816316 3.939171 2.720080 5.788827 5.474600 21 H 3.365407 3.667547 4.174849 6.869130 6.900874 22 H 2.727219 3.165742 3.069356 7.142631 7.279866 23 H 6.110606 6.915652 6.139941 9.153078 8.495705 24 H 4.906065 5.867843 4.936929 7.510066 6.815653 25 H 1.875113 2.307603 0.951760 5.942239 6.585977 16 17 18 19 20 16 H 0.000000 17 H 2.282560 0.000000 18 H 4.450030 2.946230 0.000000 19 H 4.947958 3.139457 2.449791 0.000000 20 H 4.870071 2.661955 3.057858 1.769624 0.000000 21 H 6.705926 4.748866 2.590929 2.520452 3.077500 22 H 6.662424 4.463020 3.176392 3.080815 2.530804 23 H 8.350293 6.327175 5.800243 3.765431 3.768056 24 H 6.654077 4.695171 4.539087 2.286495 2.300005 25 H 5.236742 3.472235 3.971010 4.843336 3.583914 21 22 23 24 25 21 H 0.000000 22 H 1.753195 0.000000 23 H 3.981095 3.976438 0.000000 24 H 3.418834 3.426732 1.713945 0.000000 25 H 4.763956 3.498699 6.791143 5.719816 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.046045 -1.131831 0.535362 2 6 0 2.735551 -1.002464 -0.177993 3 8 0 2.573023 -1.509117 -1.287027 4 7 0 1.764024 -0.276183 0.429071 5 6 0 0.600680 0.257881 -0.236523 6 6 0 -0.698011 -0.438376 0.241217 7 6 0 -1.975958 0.082906 -0.455667 8 6 0 -3.284053 -0.555192 -0.078606 9 8 0 -4.329683 -0.172067 -0.602655 10 7 0 -3.298024 -1.544819 0.834817 11 6 0 0.561088 1.748142 -0.034328 12 8 0 0.668009 2.552866 -0.946711 13 8 0 0.418458 2.120859 1.213013 14 1 0 4.815231 -0.656832 -0.079967 15 1 0 4.310536 -2.186194 0.651518 16 1 0 4.064969 -0.656082 1.523078 17 1 0 1.861072 -0.074766 1.400655 18 1 0 0.710588 0.078579 -1.307323 19 1 0 -0.578087 -1.509566 0.041227 20 1 0 -0.789153 -0.313722 1.328464 21 1 0 -1.867612 -0.029711 -1.539858 22 1 0 -2.090858 1.156365 -0.268213 23 1 0 -4.171482 -1.954941 1.074486 24 1 0 -2.470228 -1.882335 1.269602 25 1 0 0.392513 3.069509 1.285377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229287 0.3921756 0.3306793 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.5512721530 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.399760033 A.U. after 14 cycles Convg = 0.3704D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.037406853 RMS 0.006199947 Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00232 0.01344 0.01417 0.01515 Eigenvalues --- 0.01667 0.02008 0.02141 0.02153 0.02217 Eigenvalues --- 0.02735 0.03242 0.03242 0.03362 0.03775 Eigenvalues --- 0.03959 0.04678 0.04742 0.05186 0.05310 Eigenvalues --- 0.07169 0.07387 0.08002 0.08433 0.10403 Eigenvalues --- 0.12278 0.13423 0.15869 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.16345 0.18001 Eigenvalues --- 0.18554 0.21475 0.21972 0.22027 0.24049 Eigenvalues --- 0.24991 0.25000 0.25000 0.25168 0.26471 Eigenvalues --- 0.27163 0.27293 0.33999 0.34251 0.34283 Eigenvalues --- 0.34368 0.34435 0.34500 0.34577 0.34672 Eigenvalues --- 0.36864 0.37885 0.39201 0.45475 0.60862 Eigenvalues --- 0.61035 0.61836 0.65459 0.70394 0.74834 Eigenvalues --- 0.86489 0.93064 0.94513 1.010471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.91987 -0.84606 -0.07381 Cosine: 0.987 > 0.840 Length: 0.987 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.10933871 RMS(Int)= 0.00743487 Iteration 2 RMS(Cart)= 0.02031103 RMS(Int)= 0.00026068 Iteration 3 RMS(Cart)= 0.00027870 RMS(Int)= 0.00021263 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.83018 0.01195 0.03999 0.00043 0.04042 2.87060 R2 2.06655 0.00054 0.00145 0.00115 0.00260 2.06916 R3 2.06588 0.00032 0.00172 -0.00055 0.00117 2.06705 R4 2.07206 -0.00018 0.00149 -0.00485 -0.00336 2.06870 R5 2.32449 -0.00492 -0.00469 -0.00817 -0.01287 2.31163 R6 2.56326 0.01567 0.03663 -0.00184 0.03479 2.59806 R7 2.72645 0.00847 0.02856 -0.00453 0.02403 2.75049 R8 1.88401 0.01356 0.03372 -0.00512 0.02859 1.91261 R9 2.92731 -0.00160 -0.00706 -0.00413 -0.01118 2.91613 R10 2.84297 0.01188 0.03956 0.00610 0.04567 2.88864 R11 2.06218 -0.00047 -0.00487 0.00444 -0.00043 2.06175 R12 2.92177 -0.00366 -0.01130 -0.01281 -0.02411 2.89766 R13 2.07167 0.00028 0.00135 -0.00036 0.00099 2.07265 R14 2.07522 0.00028 0.00197 -0.00196 0.00001 2.07522 R15 2.84117 0.01299 0.04304 0.00665 0.04969 2.89086 R16 2.07000 0.00064 0.00144 0.00173 0.00316 2.07316 R17 2.07066 0.00046 0.00201 -0.00032 0.00169 2.07234 R18 2.32579 -0.00544 -0.00441 -0.01048 -0.01489 2.31090 R19 2.54510 0.01813 0.03636 0.00094 0.03730 2.58241 R20 1.87889 0.01448 0.03355 -0.00182 0.03173 1.91062 R21 1.87855 0.01322 0.03134 -0.00421 0.02713 1.90568 R22 2.30783 -0.01041 -0.01311 -0.01200 -0.02511 2.28272 R23 2.47483 0.03741 0.05204 0.01976 0.07179 2.54663 R24 1.79857 0.02293 0.04034 0.00619 0.04653 1.84509 A1 1.88592 -0.00046 -0.01114 0.00705 -0.00422 1.88170 A2 1.92369 -0.00102 -0.00759 -0.00652 -0.01425 1.90945 A3 1.98962 0.00067 0.01066 -0.00927 0.00139 1.99101 A4 1.88444 -0.00057 -0.00907 -0.00200 -0.01138 1.87306 A5 1.88206 0.00060 0.00717 0.00734 0.01451 1.89657 A6 1.89502 0.00074 0.00934 0.00396 0.01330 1.90833 A7 2.10538 0.00498 0.02925 0.00042 0.02942 2.13480 A8 2.04858 -0.00639 -0.02922 -0.00924 -0.03871 2.00986 A9 2.12871 0.00142 -0.00033 0.01039 0.00981 2.13852 A10 2.17640 -0.00730 -0.03967 -0.01047 -0.05054 2.12586 A11 2.06531 0.00447 0.02575 0.00548 0.03083 2.09614 A12 2.04124 0.00284 0.01455 0.00552 0.01968 2.06092 A13 1.94695 0.00097 0.01331 -0.00501 0.00830 1.95525 A14 1.90275 0.00076 0.01078 -0.01548 -0.00487 1.89788 A15 1.88667 -0.00202 -0.03056 -0.00493 -0.03563 1.85104 A16 1.96245 -0.00122 -0.00180 0.00097 -0.00100 1.96145 A17 1.88937 0.00158 0.02180 0.00737 0.02935 1.91872 A18 1.87265 -0.00017 -0.01580 0.01805 0.00187 1.87451 A19 1.98494 -0.00176 -0.01441 0.00039 -0.01398 1.97096 A20 1.86629 -0.00074 -0.01599 0.00294 -0.01286 1.85343 A21 1.90065 0.00024 -0.00634 0.00353 -0.00273 1.89791 A22 1.91519 0.00162 0.02039 -0.00565 0.01437 1.92956 A23 1.91705 0.00075 0.00806 0.00082 0.00859 1.92564 A24 1.87613 -0.00007 0.00941 -0.00212 0.00685 1.88298 A25 2.05217 0.00064 0.00569 0.00201 0.00770 2.05987 A26 1.90678 0.00117 0.01334 0.00581 0.01915 1.92593 A27 1.91756 0.00089 0.01375 -0.00159 0.01217 1.92973 A28 1.86570 -0.00116 -0.01400 0.00054 -0.01367 1.85203 A29 1.85630 -0.00096 -0.00918 -0.00545 -0.01481 1.84150 A30 1.85502 -0.00082 -0.01228 -0.00190 -0.01467 1.84036 A31 2.09471 0.00118 0.01509 -0.00054 0.01454 2.10925 A32 2.08400 -0.00795 -0.03714 -0.00295 -0.04011 2.04389 A33 2.10447 0.00677 0.02206 0.00348 0.02553 2.13000 A34 2.06654 -0.00255 -0.01938 0.00172 -0.01771 2.04883 A35 2.13823 0.00321 0.02194 0.00030 0.02219 2.16042 A36 2.07837 -0.00066 -0.00258 -0.00208 -0.00472 2.07366 A37 2.15318 0.00478 0.03252 0.01051 0.04226 2.19543 A38 1.99631 -0.01060 -0.06032 0.00899 -0.05209 1.94422 A39 2.13360 0.00583 0.02783 -0.01827 0.00881 2.14241 A40 1.93805 -0.01088 -0.11394 0.02029 -0.09365 1.84440 D1 1.06919 -0.00045 -0.00631 0.03114 0.02500 1.09419 D2 -2.03835 -0.00073 0.00625 -0.02017 -0.01382 -2.05218 D3 -0.98625 0.00108 0.01585 0.03307 0.04883 -0.93742 D4 2.18940 0.00079 0.02841 -0.01824 0.01000 2.19940 D5 -3.12224 0.00040 0.00175 0.03950 0.04128 -3.08096 D6 0.05341 0.00012 0.01431 -0.01181 0.00245 0.05586 D7 2.83258 0.00490 0.12337 0.12922 0.25267 3.08525 D8 -0.28487 0.00420 0.10158 0.10205 0.20343 -0.08144 D9 -0.27447 0.00454 0.13575 0.07739 0.21334 -0.06113 D10 2.89126 0.00384 0.11397 0.05023 0.16411 3.05537 D11 1.95798 -0.00014 -0.01777 -0.02995 -0.04783 1.91015 D12 -2.14759 -0.00048 -0.00355 -0.04334 -0.04687 -2.19446 D13 -0.11731 -0.00138 -0.03345 -0.03291 -0.06597 -0.18328 D14 -1.20745 0.00057 0.00404 -0.00312 0.00062 -1.20683 D15 0.97017 0.00024 0.01826 -0.01651 0.00157 0.97174 D16 3.00045 -0.00067 -0.01164 -0.00608 -0.01753 2.98292 D17 -3.12755 0.00038 -0.04921 0.05542 0.00609 -3.12146 D18 -1.01069 0.00079 -0.04396 0.05061 0.00668 -1.00401 D19 1.01164 0.00044 -0.04475 0.05146 0.00660 1.01824 D20 1.01178 -0.00044 -0.07167 0.07871 0.00700 1.01878 D21 3.12863 -0.00002 -0.06641 0.07390 0.00760 3.13623 D22 -1.13223 -0.00038 -0.06720 0.07475 0.00752 -1.12471 D23 -1.05386 -0.00053 -0.06520 0.05105 -0.01416 -1.06802 D24 1.06299 -0.00011 -0.05995 0.04624 -0.01356 1.04943 D25 3.08532 -0.00047 -0.06074 0.04709 -0.01364 3.07167 D26 2.01419 -0.00031 -0.00887 0.08393 0.07521 2.08940 D27 -1.11279 -0.00069 0.02030 -0.00951 0.01063 -1.10216 D28 -2.10049 0.00065 0.01470 0.06679 0.08162 -2.01886 D29 1.05572 0.00027 0.04387 -0.02666 0.01704 1.07276 D30 -0.02503 0.00177 0.03032 0.08803 0.11853 0.09350 D31 3.13118 0.00139 0.05949 -0.00541 0.05394 -3.09806 D32 3.11853 -0.00026 -0.03995 0.02268 -0.01731 3.10122 D33 0.98942 -0.00014 -0.03633 0.01562 -0.02078 0.96864 D34 -1.03923 -0.00034 -0.03674 0.01547 -0.02132 -1.06055 D35 1.02919 0.00071 -0.02464 0.02268 -0.00173 1.02746 D36 -1.09992 0.00083 -0.02102 0.01562 -0.00520 -1.10512 D37 -3.12856 0.00063 -0.02143 0.01547 -0.00574 -3.13431 D38 -1.02967 -0.00062 -0.05234 0.02816 -0.02433 -1.05400 D39 3.12440 -0.00050 -0.04872 0.02110 -0.02780 3.09660 D40 1.09575 -0.00070 -0.04913 0.02095 -0.02834 1.06741 D41 3.13766 -0.00026 -0.00491 -0.01898 -0.02387 3.11379 D42 -0.00324 -0.00019 -0.00905 -0.00652 -0.01557 -0.01880 D43 -0.99544 0.00080 0.00537 -0.00939 -0.00424 -0.99968 D44 2.14685 0.00086 0.00124 0.00307 0.00407 2.15091 D45 0.98098 -0.00109 -0.01960 -0.01380 -0.03317 0.94781 D46 -2.15992 -0.00103 -0.02373 -0.00134 -0.02487 -2.18479 D47 3.13938 0.00019 0.00653 0.00045 0.00696 -3.13684 D48 -0.01091 -0.00016 -0.00214 -0.00770 -0.00985 -0.02076 D49 -0.00152 0.00026 0.00239 0.01297 0.01538 0.01386 D50 3.13139 -0.00009 -0.00627 0.00482 -0.00144 3.12995 D51 -3.13377 -0.00055 -0.02895 0.03325 0.00378 -3.13000 D52 0.02226 -0.00091 -0.00009 -0.05929 -0.05885 -0.03660 Item Value Threshold Converged? Maximum Force 0.037407 0.002500 NO RMS Force 0.006200 0.001667 NO Maximum Displacement 0.476596 0.010000 NO RMS Displacement 0.125467 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519058 0.000000 3 O 2.406364 1.223260 0.000000 4 N 2.444028 1.374833 2.279287 0.000000 5 C 3.819385 2.473407 2.808025 1.455495 0.000000 6 C 4.732033 3.483569 3.764323 2.486873 1.543148 7 C 6.152931 4.792694 4.831135 3.852495 2.564404 8 C 7.296048 6.015190 6.044148 5.110063 3.977442 9 O 8.432418 7.097715 7.035403 6.202160 4.962068 10 N 7.194954 6.089147 6.233553 5.234900 4.409001 11 C 4.695118 3.545595 3.978712 2.425848 1.528603 12 O 5.459779 4.274427 4.478509 3.391633 2.440386 13 O 5.014782 4.152876 4.870778 2.846277 2.378166 14 H 1.094950 2.126996 2.730645 3.127723 4.404442 15 H 1.093835 2.146634 2.702552 3.195062 4.493767 16 H 1.094707 2.205157 3.315502 2.562578 4.017565 17 H 2.578546 2.076103 3.175279 1.012107 2.128315 18 H 3.990583 2.492938 2.327260 2.046277 1.091030 19 H 4.505557 3.305181 3.437024 2.671972 2.127988 20 H 4.896398 3.894274 4.449471 2.718797 2.162472 21 H 6.306411 4.841761 4.609292 4.136217 2.784268 22 H 6.596084 5.266583 5.407449 4.178048 2.828068 23 H 8.106572 7.043455 7.167482 6.218354 5.419988 24 H 6.400715 5.414071 5.665947 4.599921 4.015935 25 H 5.766588 4.953769 5.634526 3.713775 3.207803 6 7 8 9 10 6 C 0.000000 7 C 1.533377 0.000000 8 C 2.625939 1.529778 0.000000 9 O 3.748896 2.398813 1.222875 0.000000 10 N 2.876209 2.472398 1.366550 2.266272 0.000000 11 C 2.552336 3.051419 4.500771 5.289909 5.157395 12 O 3.489260 3.593051 5.058694 5.639234 5.934700 13 O 2.949695 3.563508 4.776109 5.600209 5.237952 14 H 5.527346 6.864085 8.109234 9.200042 8.124983 15 H 5.178503 6.607096 7.612580 8.768343 7.370657 16 H 4.827863 6.310618 7.402709 8.568052 7.218553 17 H 2.870164 4.288096 5.436239 6.558240 5.427065 18 H 2.172486 2.821887 4.255245 5.124990 4.825609 19 H 1.096802 2.176064 2.898126 4.060206 2.818490 20 H 1.098162 2.174241 2.906182 4.052463 2.850792 21 H 2.173633 1.097070 2.115506 2.659896 3.167423 22 H 2.176064 1.096637 2.107142 2.631991 3.171580 23 H 3.886225 3.391097 2.039835 2.484346 1.011058 24 H 2.496246 2.676142 2.101661 3.186007 1.008440 25 H 3.818641 4.187467 5.367259 6.046540 5.946887 11 12 13 14 15 11 C 0.000000 12 O 1.207966 0.000000 13 O 1.347617 2.244235 0.000000 14 H 5.079785 5.655132 5.485440 0.000000 15 H 5.564855 6.362007 5.906056 1.763081 0.000000 16 H 4.709290 5.588268 4.726788 1.778915 1.785478 17 H 2.703011 3.783904 2.618900 3.317663 3.369782 18 H 2.127093 2.563789 3.282459 4.429897 4.585565 19 H 3.463381 4.368720 3.925253 5.381822 4.727820 20 H 2.819904 3.910909 2.682926 5.762644 5.365510 21 H 3.349410 3.613946 4.186642 6.919725 6.727895 22 H 2.719903 3.090816 3.094384 7.228192 7.188729 23 H 6.138295 6.888884 6.161976 9.062336 8.218943 24 H 4.924603 5.846723 4.939630 7.378666 6.526874 25 H 1.865595 2.266488 0.976381 6.117841 6.716927 16 17 18 19 20 16 H 0.000000 17 H 2.250390 0.000000 18 H 4.453373 2.955504 0.000000 19 H 4.726222 3.157588 2.453192 0.000000 20 H 4.746427 2.696988 3.066789 1.774486 0.000000 21 H 6.638925 4.775737 2.599049 2.540441 3.083527 22 H 6.660699 4.498353 3.196810 3.086227 2.526905 23 H 8.111597 6.375605 5.815100 3.765464 3.796522 24 H 6.379614 4.721801 4.529742 2.255480 2.323175 25 H 5.453399 3.479513 3.980133 4.837120 3.569486 21 22 23 24 25 21 H 0.000000 22 H 1.745553 0.000000 23 H 4.004161 4.006511 0.000000 24 H 3.430759 3.452968 1.738374 0.000000 25 H 4.756149 3.507208 6.832102 5.747933 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.965115 -1.343528 0.568957 2 6 0 2.739702 -0.960448 -0.242923 3 8 0 2.595511 -1.300288 -1.409149 4 7 0 1.804098 -0.210449 0.429618 5 6 0 0.608075 0.294028 -0.228786 6 6 0 -0.666962 -0.428689 0.254194 7 6 0 -1.936961 0.067656 -0.447225 8 6 0 -3.263353 -0.608320 -0.095143 9 8 0 -4.311655 -0.234410 -0.601777 10 7 0 -3.220045 -1.630663 0.810615 11 6 0 0.533954 1.806610 -0.020872 12 8 0 0.530865 2.640493 -0.894835 13 8 0 0.407690 2.117854 1.284217 14 1 0 4.838910 -0.887614 0.091947 15 1 0 4.101995 -2.428085 0.530533 16 1 0 3.927597 -1.019666 1.613988 17 1 0 1.924896 -0.012792 1.414860 18 1 0 0.753903 0.118065 -1.295612 19 1 0 -0.508353 -1.495357 0.054103 20 1 0 -0.755849 -0.298970 1.341039 21 1 0 -1.830391 -0.019289 -1.535639 22 1 0 -2.091678 1.135870 -0.253339 23 1 0 -4.093689 -2.083274 1.043266 24 1 0 -2.370094 -1.966460 1.236968 25 1 0 0.357672 3.092318 1.319398 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0754485 0.3974643 0.3330608 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 809.9672103994 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.408476406 A.U. after 13 cycles Convg = 0.9994D-08 -V/T = 2.0090 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.010743984 RMS 0.001226987 Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.02D+00 RLast= 5.30D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00230 0.00232 0.01301 0.01416 0.01514 Eigenvalues --- 0.01652 0.02016 0.02152 0.02163 0.02238 Eigenvalues --- 0.02655 0.03242 0.03244 0.03448 0.03699 Eigenvalues --- 0.03958 0.04644 0.04754 0.05064 0.05202 Eigenvalues --- 0.07342 0.07411 0.08108 0.08297 0.10548 Eigenvalues --- 0.12169 0.13481 0.15856 0.15997 0.16000 Eigenvalues --- 0.16000 0.16010 0.16028 0.16861 0.18067 Eigenvalues --- 0.18485 0.21877 0.21969 0.22028 0.23970 Eigenvalues --- 0.24997 0.25000 0.25021 0.25153 0.26494 Eigenvalues --- 0.27174 0.27293 0.33999 0.34249 0.34282 Eigenvalues --- 0.34368 0.34434 0.34491 0.34577 0.34673 Eigenvalues --- 0.36661 0.37801 0.39113 0.45238 0.60475 Eigenvalues --- 0.61003 0.61683 0.65061 0.70070 0.74697 Eigenvalues --- 0.85979 0.93071 0.94576 1.010131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.753 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.05269 -0.05269 Cosine: 0.998 > 0.970 Length: 1.002 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.04135453 RMS(Int)= 0.00138116 Iteration 2 RMS(Cart)= 0.00195608 RMS(Int)= 0.00044122 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00044122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87060 0.00087 0.00213 0.00393 0.00606 2.87666 R2 2.06916 0.00008 0.00014 0.00038 0.00052 2.06968 R3 2.06705 -0.00016 0.00006 -0.00045 -0.00039 2.06666 R4 2.06870 -0.00016 -0.00018 -0.00078 -0.00096 2.06774 R5 2.31163 -0.00080 -0.00068 -0.00175 -0.00243 2.30920 R6 2.59806 0.00017 0.00183 0.00175 0.00358 2.60164 R7 2.75049 0.00183 0.00127 0.00512 0.00639 2.75687 R8 1.91261 -0.00154 0.00151 -0.00168 -0.00017 1.91244 R9 2.91613 0.00009 -0.00059 -0.00029 -0.00088 2.91525 R10 2.88864 -0.00063 0.00241 0.00023 0.00264 2.89128 R11 2.06175 0.00006 -0.00002 0.00025 0.00023 2.06198 R12 2.89766 0.00050 -0.00127 0.00062 -0.00065 2.89701 R13 2.07265 0.00015 0.00005 0.00051 0.00056 2.07322 R14 2.07522 -0.00027 0.00000 -0.00090 -0.00089 2.07433 R15 2.89086 0.00124 0.00262 0.00561 0.00823 2.89909 R16 2.07316 -0.00006 0.00017 -0.00002 0.00015 2.07331 R17 2.07234 0.00005 0.00009 0.00021 0.00030 2.07264 R18 2.31090 -0.00182 -0.00078 -0.00303 -0.00382 2.30708 R19 2.58241 0.00053 0.00197 0.00237 0.00433 2.58674 R20 1.91062 -0.00074 0.00167 -0.00007 0.00160 1.91222 R21 1.90568 -0.00127 0.00143 -0.00126 0.00017 1.90584 R22 2.28272 0.00075 -0.00132 -0.00072 -0.00205 2.28068 R23 2.54663 0.01074 0.00378 0.01600 0.01978 2.56641 R24 1.84509 0.00047 0.00245 0.00275 0.00520 1.85029 A1 1.88170 0.00166 -0.00022 0.01272 0.01250 1.89420 A2 1.90945 -0.00100 -0.00075 -0.00893 -0.00970 1.89975 A3 1.99101 -0.00034 0.00007 -0.00296 -0.00292 1.98809 A4 1.87306 -0.00020 -0.00060 -0.00104 -0.00162 1.87144 A5 1.89657 -0.00029 0.00076 0.00167 0.00241 1.89898 A6 1.90833 0.00021 0.00070 -0.00110 -0.00044 1.90788 A7 2.13480 -0.00045 0.00155 -0.00056 0.00086 2.13566 A8 2.00986 0.00051 -0.00204 0.00035 -0.00182 2.00805 A9 2.13852 -0.00006 0.00052 0.00033 0.00072 2.13924 A10 2.12586 0.00164 -0.00266 0.00543 0.00274 2.12860 A11 2.09614 -0.00098 0.00162 -0.00367 -0.00208 2.09406 A12 2.06092 -0.00066 0.00104 -0.00191 -0.00090 2.06002 A13 1.95525 -0.00036 0.00044 -0.00098 -0.00053 1.95472 A14 1.89788 0.00111 -0.00026 0.00672 0.00646 1.90435 A15 1.85104 0.00015 -0.00188 0.00424 0.00236 1.85339 A16 1.96145 -0.00087 -0.00005 -0.00629 -0.00635 1.95511 A17 1.91872 0.00018 0.00155 -0.00045 0.00108 1.91980 A18 1.87451 -0.00014 0.00010 -0.00268 -0.00261 1.87190 A19 1.97096 0.00049 -0.00074 0.00225 0.00152 1.97248 A20 1.85343 -0.00014 -0.00068 -0.00093 -0.00161 1.85183 A21 1.89791 -0.00022 -0.00014 -0.00104 -0.00118 1.89674 A22 1.92956 -0.00013 0.00076 0.00000 0.00075 1.93032 A23 1.92564 -0.00006 0.00045 0.00077 0.00122 1.92686 A24 1.88298 0.00002 0.00036 -0.00129 -0.00094 1.88204 A25 2.05987 0.00014 0.00041 0.00116 0.00156 2.06144 A26 1.92593 -0.00019 0.00101 -0.00084 0.00017 1.92610 A27 1.92973 0.00010 0.00064 0.00187 0.00251 1.93225 A28 1.85203 0.00004 -0.00072 -0.00071 -0.00143 1.85060 A29 1.84150 -0.00012 -0.00078 -0.00097 -0.00176 1.83974 A30 1.84036 0.00001 -0.00077 -0.00080 -0.00159 1.83877 A31 2.10925 -0.00020 0.00077 0.00014 0.00089 2.11014 A32 2.04389 0.00063 -0.00211 0.00116 -0.00098 2.04292 A33 2.13000 -0.00044 0.00135 -0.00120 0.00012 2.13012 A34 2.04883 0.00051 -0.00093 0.00276 0.00180 2.05064 A35 2.16042 -0.00026 0.00117 -0.00103 0.00012 2.16054 A36 2.07366 -0.00026 -0.00025 -0.00196 -0.00223 2.07143 A37 2.19543 0.00033 0.00223 0.00561 0.00510 2.20053 A38 1.94422 -0.00064 -0.00274 -0.00263 -0.00810 1.93612 A39 2.14241 0.00044 0.00046 0.00320 0.00093 2.14334 A40 1.84440 0.00285 -0.00493 0.01493 0.01000 1.85440 D1 1.09419 -0.00047 0.00132 -0.01642 -0.01511 1.07908 D2 -2.05218 0.00019 -0.00073 0.01356 0.01281 -2.03937 D3 -0.93742 -0.00062 0.00257 -0.01745 -0.01485 -0.95227 D4 2.19940 0.00005 0.00053 0.01253 0.01308 2.21248 D5 -3.08096 0.00012 0.00218 -0.00714 -0.00497 -3.08593 D6 0.05586 0.00078 0.00013 0.02283 0.02295 0.07881 D7 3.08525 0.00049 0.01331 0.02542 0.03873 3.12398 D8 -0.08144 0.00040 0.01072 0.01831 0.02902 -0.05242 D9 -0.06113 0.00116 0.01124 0.05547 0.06672 0.00559 D10 3.05537 0.00106 0.00865 0.04836 0.05701 3.11237 D11 1.91015 -0.00011 -0.00252 -0.02151 -0.02403 1.88612 D12 -2.19446 -0.00067 -0.00247 -0.02536 -0.02784 -2.22230 D13 -0.18328 -0.00023 -0.00348 -0.02308 -0.02654 -0.20983 D14 -1.20683 -0.00002 0.00003 -0.01451 -0.01448 -1.22131 D15 0.97174 -0.00058 0.00008 -0.01836 -0.01829 0.95345 D16 2.98292 -0.00013 -0.00092 -0.01608 -0.01699 2.96592 D17 -3.12146 0.00016 0.00032 -0.00274 -0.00242 -3.12388 D18 -1.00401 0.00021 0.00035 -0.00201 -0.00166 -1.00567 D19 1.01824 0.00006 0.00035 -0.00450 -0.00415 1.01409 D20 1.01878 -0.00037 0.00037 -0.00614 -0.00577 1.01300 D21 3.13623 -0.00033 0.00040 -0.00542 -0.00501 3.13121 D22 -1.12471 -0.00048 0.00040 -0.00790 -0.00751 -1.13222 D23 -1.06802 0.00024 -0.00075 0.00164 0.00089 -1.06713 D24 1.04943 0.00029 -0.00071 0.00236 0.00165 1.05108 D25 3.07167 0.00014 -0.00072 -0.00012 -0.00084 3.07083 D26 2.08940 -0.00055 0.00396 -0.02554 -0.02156 2.06784 D27 -1.10216 0.00213 0.00056 0.11222 0.11277 -0.98939 D28 -2.01886 -0.00081 0.00430 -0.02624 -0.02194 -2.04080 D29 1.07276 0.00188 0.00090 0.11152 0.11240 1.18516 D30 0.09350 -0.00121 0.00625 -0.03246 -0.02619 0.06731 D31 -3.09806 0.00147 0.00284 0.10531 0.10815 -2.98991 D32 3.10122 0.00002 -0.00091 0.00581 0.00490 3.10612 D33 0.96864 0.00002 -0.00110 0.00661 0.00551 0.97415 D34 -1.06055 0.00005 -0.00112 0.00697 0.00585 -1.05470 D35 1.02746 -0.00005 -0.00009 0.00551 0.00542 1.03288 D36 -1.10512 -0.00005 -0.00027 0.00630 0.00603 -1.09909 D37 -3.13431 -0.00001 -0.00030 0.00666 0.00637 -3.12794 D38 -1.05400 0.00004 -0.00128 0.00661 0.00533 -1.04867 D39 3.09660 0.00004 -0.00146 0.00741 0.00594 3.10255 D40 1.06741 0.00007 -0.00149 0.00777 0.00628 1.07369 D41 3.11379 0.00013 -0.00126 0.00014 -0.00112 3.11267 D42 -0.01880 -0.00014 -0.00082 -0.01262 -0.01344 -0.03224 D43 -0.99968 0.00002 -0.00022 -0.00075 -0.00098 -1.00066 D44 2.15091 -0.00026 0.00021 -0.01351 -0.01331 2.13760 D45 0.94781 -0.00000 -0.00175 -0.00235 -0.00408 0.94372 D46 -2.18479 -0.00028 -0.00131 -0.01510 -0.01641 -2.20119 D47 -3.13684 0.00026 0.00037 0.01088 0.01124 -3.12560 D48 -0.02076 -0.00005 -0.00052 0.00007 -0.00045 -0.02121 D49 0.01386 -0.00002 0.00081 -0.00205 -0.00124 0.01262 D50 3.12995 -0.00033 -0.00008 -0.01286 -0.01293 3.11702 D51 -3.13000 -0.00140 0.00020 -0.07064 -0.07026 3.08293 D52 -0.03660 0.00119 -0.00310 0.06232 0.05904 0.02245 Item Value Threshold Converged? Maximum Force 0.010744 0.002500 NO RMS Force 0.001227 0.001667 YES Maximum Displacement 0.231188 0.010000 NO RMS Displacement 0.041724 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522262 0.000000 3 O 2.408736 1.221977 0.000000 4 N 2.446947 1.376730 2.280323 0.000000 5 C 3.827655 2.479912 2.814457 1.458875 0.000000 6 C 4.716484 3.477681 3.775257 2.488807 1.542683 7 C 6.144358 4.792010 4.845362 3.855555 2.565017 8 C 7.280227 6.014675 6.066343 5.117019 3.982647 9 O 8.418838 7.097823 7.056802 6.207457 4.965495 10 N 7.163437 6.080078 6.251563 5.241376 4.414811 11 C 4.729542 3.567966 3.986986 2.435317 1.529998 12 O 5.495835 4.294853 4.481612 3.394625 2.443851 13 O 4.948630 4.100735 4.825557 2.793324 2.381158 14 H 1.095225 2.139269 2.739420 3.134066 4.429229 15 H 1.093630 2.142183 2.701302 3.196310 4.489616 16 H 1.094198 2.205604 3.315316 2.562144 4.020660 17 H 2.577157 2.076544 3.175933 1.012018 2.130761 18 H 4.007806 2.505512 2.337775 2.051026 1.091151 19 H 4.475438 3.290289 3.448719 2.672457 2.126570 20 H 4.871295 3.882855 4.455375 2.716825 2.160840 21 H 6.306324 4.846406 4.626956 4.142555 2.787905 22 H 6.597405 5.270583 5.418236 4.181849 2.828712 23 H 8.070400 7.032558 7.184902 6.225141 5.426580 24 H 6.361412 5.399195 5.677783 4.606148 4.021745 25 H 5.694459 4.900181 5.585984 3.662100 3.217810 6 7 8 9 10 6 C 0.000000 7 C 1.533033 0.000000 8 C 2.630612 1.534134 0.000000 9 O 3.751267 2.401634 1.220855 0.000000 10 N 2.882373 2.477366 1.368843 2.266650 0.000000 11 C 2.547668 3.042855 4.494847 5.281314 5.156991 12 O 3.493972 3.601049 5.069533 5.649500 5.948031 13 O 3.002683 3.653383 4.877381 5.709155 5.333492 14 H 5.528967 6.878681 8.116054 9.211955 8.111623 15 H 5.148387 6.578912 7.575647 8.731830 7.317973 16 H 4.799013 6.288971 7.368558 8.536600 7.166216 17 H 2.877598 4.293570 5.446705 6.565740 5.441729 18 H 2.172953 2.823452 4.262905 5.131073 4.831881 19 H 1.097098 2.176530 2.905393 4.065084 2.823958 20 H 1.097688 2.174467 2.909092 4.053684 2.858361 21 H 2.173512 1.097148 2.118244 2.662474 3.166776 22 H 2.177695 1.096795 2.109672 2.632597 3.180726 23 H 3.893197 3.397727 2.043659 2.487596 1.011905 24 H 2.503016 2.680073 2.103902 3.186102 1.008528 25 H 3.880597 4.299723 5.495829 6.190733 6.065249 11 12 13 14 15 11 C 0.000000 12 O 1.206883 0.000000 13 O 1.358085 2.253210 0.000000 14 H 5.133024 5.714534 5.417515 0.000000 15 H 5.586280 6.384420 5.843945 1.762088 0.000000 16 H 4.745804 5.628154 4.656227 1.780264 1.784615 17 H 2.706275 3.777291 2.542928 3.306976 3.378204 18 H 2.126441 2.566140 3.282996 4.469259 4.586752 19 H 3.460073 4.372823 3.961069 5.368472 4.681313 20 H 2.816112 3.914676 2.739457 5.749706 5.330119 21 H 3.345767 3.627803 4.267928 6.947254 6.704823 22 H 2.709203 3.096654 3.204223 7.252454 7.171732 23 H 6.139592 6.904460 6.264087 9.043897 8.159936 24 H 4.928952 5.861200 5.024422 7.354227 6.467152 25 H 1.883417 2.287235 0.979134 6.039917 6.649925 16 17 18 19 20 16 H 0.000000 17 H 2.246128 0.000000 18 H 4.465509 2.958255 0.000000 19 H 4.680100 3.167227 2.453097 0.000000 20 H 4.705893 2.702018 3.066039 1.773736 0.000000 21 H 6.627255 4.783380 2.603793 2.538869 3.083717 22 H 6.652876 4.502948 3.195778 3.088014 2.531913 23 H 8.053598 6.391539 5.821574 3.770694 3.806000 24 H 6.320277 4.740364 4.533330 2.256665 2.336242 25 H 5.377477 3.400544 3.989016 4.882620 3.631184 21 22 23 24 25 21 H 0.000000 22 H 1.744687 0.000000 23 H 4.004018 4.018490 0.000000 24 H 3.426635 3.464719 1.738030 0.000000 25 H 4.862743 3.646401 6.960538 5.849706 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.926562 -1.407336 0.572576 2 6 0 2.721587 -0.980326 -0.253851 3 8 0 2.596620 -1.280695 -1.431726 4 7 0 1.799392 -0.208103 0.415934 5 6 0 0.598880 0.301787 -0.237594 6 6 0 -0.674380 -0.422341 0.246473 7 6 0 -1.948062 0.078708 -0.444089 8 6 0 -3.278364 -0.595411 -0.084333 9 8 0 -4.327486 -0.217012 -0.580967 10 7 0 -3.229474 -1.632561 0.807664 11 6 0 0.515467 1.814293 -0.022502 12 8 0 0.526864 2.656789 -0.886583 13 8 0 0.530623 2.117673 1.301177 14 1 0 4.826329 -0.968069 0.128750 15 1 0 4.031469 -2.494058 0.508890 16 1 0 3.870882 -1.110144 1.624168 17 1 0 1.929092 -0.003947 1.398623 18 1 0 0.739868 0.134224 -1.306544 19 1 0 -0.516157 -1.487850 0.038433 20 1 0 -0.755809 -0.300718 1.334359 21 1 0 -1.850202 -0.006282 -1.533553 22 1 0 -2.100544 1.147129 -0.248678 23 1 0 -4.101270 -2.091313 1.038897 24 1 0 -2.376090 -1.979754 1.217933 25 1 0 0.529906 3.095141 1.358251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0642333 0.3970113 0.3320746 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 808.7516235781 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.408645235 A.U. after 13 cycles Convg = 0.5304D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003078565 RMS 0.000814852 Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.32D-01 RLast= 2.53D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00232 0.01144 0.01414 0.01515 Eigenvalues --- 0.01613 0.02122 0.02156 0.02218 0.02549 Eigenvalues --- 0.03241 0.03242 0.03437 0.03686 0.03958 Eigenvalues --- 0.04601 0.04724 0.04885 0.05107 0.05199 Eigenvalues --- 0.07322 0.07374 0.08091 0.08329 0.10570 Eigenvalues --- 0.12189 0.13489 0.15868 0.15970 0.15999 Eigenvalues --- 0.16000 0.16014 0.16031 0.16506 0.18117 Eigenvalues --- 0.18587 0.21736 0.21969 0.22004 0.23960 Eigenvalues --- 0.24943 0.24991 0.24999 0.25154 0.26489 Eigenvalues --- 0.27172 0.27334 0.33999 0.34254 0.34280 Eigenvalues --- 0.34370 0.34433 0.34502 0.34585 0.34676 Eigenvalues --- 0.36819 0.37692 0.39101 0.45606 0.60543 Eigenvalues --- 0.60991 0.61760 0.64515 0.69645 0.74496 Eigenvalues --- 0.81730 0.93084 0.94483 1.010161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.482 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.01720346 RMS(Int)= 0.00033886 Iteration 2 RMS(Cart)= 0.00044470 RMS(Int)= 0.00016338 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00016338 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87666 -0.00071 0.00000 -0.00044 -0.00044 2.87622 R2 2.06968 -0.00035 0.00000 -0.00056 -0.00056 2.06912 R3 2.06666 0.00016 0.00000 0.00017 0.00017 2.06683 R4 2.06774 0.00013 0.00000 0.00029 0.00029 2.06802 R5 2.30920 0.00071 0.00000 0.00054 0.00054 2.30974 R6 2.60164 -0.00162 0.00000 -0.00125 -0.00125 2.60040 R7 2.75687 -0.00221 0.00000 -0.00164 -0.00164 2.75524 R8 1.91244 -0.00163 0.00000 -0.00192 -0.00192 1.91051 R9 2.91525 0.00086 0.00000 0.00203 0.00203 2.91728 R10 2.89128 -0.00111 0.00000 -0.00225 -0.00225 2.88902 R11 2.06198 0.00001 0.00000 -0.00009 -0.00009 2.06188 R12 2.89701 0.00040 0.00000 0.00171 0.00171 2.89872 R13 2.07322 0.00004 0.00000 0.00020 0.00020 2.07341 R14 2.07433 0.00016 0.00000 0.00016 0.00016 2.07449 R15 2.89909 -0.00085 0.00000 -0.00068 -0.00068 2.89841 R16 2.07331 -0.00011 0.00000 -0.00028 -0.00028 2.07303 R17 2.07264 0.00008 0.00000 0.00017 0.00017 2.07282 R18 2.30708 0.00048 0.00000 0.00022 0.00022 2.30731 R19 2.58674 -0.00131 0.00000 -0.00088 -0.00088 2.58585 R20 1.91222 -0.00152 0.00000 -0.00160 -0.00160 1.91062 R21 1.90584 -0.00130 0.00000 -0.00152 -0.00152 1.90432 R22 2.28068 0.00026 0.00000 0.00080 0.00080 2.28148 R23 2.56641 0.00308 0.00000 0.00401 0.00401 2.57042 R24 1.85029 -0.00256 0.00000 -0.00197 -0.00197 1.84833 A1 1.89420 -0.00009 0.00000 0.00259 0.00259 1.89679 A2 1.89975 0.00007 0.00000 -0.00146 -0.00146 1.89829 A3 1.98809 0.00006 0.00000 -0.00014 -0.00015 1.98794 A4 1.87144 0.00013 0.00000 0.00067 0.00067 1.87211 A5 1.89898 0.00007 0.00000 0.00029 0.00029 1.89928 A6 1.90788 -0.00023 0.00000 -0.00185 -0.00185 1.90603 A7 2.13566 -0.00043 0.00000 -0.00133 -0.00135 2.13431 A8 2.00805 0.00026 0.00000 0.00143 0.00142 2.00947 A9 2.13924 0.00018 0.00000 0.00010 0.00008 2.13932 A10 2.12860 0.00055 0.00000 0.00353 0.00353 2.13213 A11 2.09406 0.00000 0.00000 -0.00097 -0.00097 2.09309 A12 2.06002 -0.00054 0.00000 -0.00249 -0.00249 2.05753 A13 1.95472 -0.00002 0.00000 -0.00036 -0.00036 1.95436 A14 1.90435 -0.00072 0.00000 -0.00044 -0.00044 1.90391 A15 1.85339 0.00033 0.00000 0.00296 0.00296 1.85635 A16 1.95511 0.00072 0.00000 0.00044 0.00044 1.95554 A17 1.91980 -0.00026 0.00000 -0.00099 -0.00099 1.91880 A18 1.87190 -0.00008 0.00000 -0.00153 -0.00153 1.87038 A19 1.97248 -0.00002 0.00000 0.00086 0.00086 1.97334 A20 1.85183 0.00044 0.00000 0.00272 0.00272 1.85454 A21 1.89674 -0.00010 0.00000 -0.00092 -0.00092 1.89582 A22 1.93032 -0.00028 0.00000 -0.00091 -0.00092 1.92940 A23 1.92686 0.00008 0.00000 -0.00029 -0.00029 1.92657 A24 1.88204 -0.00011 0.00000 -0.00148 -0.00148 1.88056 A25 2.06144 -0.00031 0.00000 -0.00084 -0.00084 2.06059 A26 1.92610 -0.00000 0.00000 -0.00108 -0.00108 1.92502 A27 1.93225 0.00007 0.00000 0.00078 0.00078 1.93302 A28 1.85060 0.00011 0.00000 -0.00014 -0.00014 1.85045 A29 1.83974 0.00016 0.00000 0.00094 0.00094 1.84067 A30 1.83877 0.00002 0.00000 0.00054 0.00054 1.83931 A31 2.11014 -0.00028 0.00000 -0.00088 -0.00088 2.10926 A32 2.04292 0.00026 0.00000 0.00118 0.00118 2.04410 A33 2.13012 0.00002 0.00000 -0.00029 -0.00029 2.12983 A34 2.05064 0.00028 0.00000 0.00159 0.00159 2.05222 A35 2.16054 -0.00031 0.00000 -0.00146 -0.00147 2.15907 A36 2.07143 0.00002 0.00000 -0.00032 -0.00032 2.07110 A37 2.20053 0.00022 0.00000 0.00209 0.00108 2.20160 A38 1.93612 0.00006 0.00000 0.00090 -0.00011 1.93600 A39 2.14334 0.00004 0.00000 0.00325 0.00223 2.14558 A40 1.85440 0.00046 0.00000 0.00512 0.00512 1.85952 D1 1.07908 0.00040 0.00000 0.00502 0.00502 1.08410 D2 -2.03937 -0.00030 0.00000 -0.00440 -0.00440 -2.04377 D3 -0.95227 0.00026 0.00000 0.00361 0.00361 -0.94866 D4 2.21248 -0.00045 0.00000 -0.00582 -0.00581 2.20666 D5 -3.08593 0.00046 0.00000 0.00717 0.00717 -3.07876 D6 0.07881 -0.00025 0.00000 -0.00225 -0.00225 0.07656 D7 3.12398 0.00022 0.00000 0.00559 0.00559 3.12957 D8 -0.05242 0.00032 0.00000 0.00778 0.00779 -0.04463 D9 0.00559 -0.00047 0.00000 -0.00384 -0.00384 0.00175 D10 3.11237 -0.00038 0.00000 -0.00164 -0.00164 3.11073 D11 1.88612 -0.00039 0.00000 -0.01121 -0.01121 1.87491 D12 -2.22230 -0.00001 0.00000 -0.01122 -0.01122 -2.23351 D13 -0.20983 -0.00028 0.00000 -0.01167 -0.01167 -0.22149 D14 -1.22131 -0.00049 0.00000 -0.01339 -0.01339 -1.23471 D15 0.95345 -0.00011 0.00000 -0.01340 -0.01340 0.94005 D16 2.96592 -0.00038 0.00000 -0.01385 -0.01385 2.95207 D17 -3.12388 -0.00017 0.00000 0.00022 0.00022 -3.12365 D18 -1.00567 -0.00024 0.00000 0.00143 0.00144 -1.00423 D19 1.01409 -0.00018 0.00000 0.00068 0.00068 1.01477 D20 1.01300 0.00025 0.00000 0.00074 0.00074 1.01374 D21 3.13121 0.00018 0.00000 0.00195 0.00195 3.13316 D22 -1.13222 0.00024 0.00000 0.00119 0.00119 -1.13102 D23 -1.06713 0.00007 0.00000 0.00303 0.00303 -1.06410 D24 1.05108 -0.00000 0.00000 0.00425 0.00425 1.05532 D25 3.07083 0.00005 0.00000 0.00349 0.00349 3.07432 D26 2.06784 0.00228 0.00000 0.05600 0.05599 2.12383 D27 -0.98939 -0.00192 0.00000 -0.02633 -0.02632 -1.01571 D28 -2.04080 0.00223 0.00000 0.05552 0.05551 -1.98529 D29 1.18516 -0.00197 0.00000 -0.02681 -0.02680 1.15835 D30 0.06731 0.00229 0.00000 0.05356 0.05355 0.12086 D31 -2.98991 -0.00191 0.00000 -0.02877 -0.02877 -3.01868 D32 3.10612 0.00011 0.00000 0.00248 0.00248 3.10860 D33 0.97415 0.00020 0.00000 0.00426 0.00426 0.97841 D34 -1.05470 0.00014 0.00000 0.00378 0.00378 -1.05092 D35 1.03288 -0.00024 0.00000 -0.00092 -0.00092 1.03196 D36 -1.09909 -0.00015 0.00000 0.00086 0.00086 -1.09822 D37 -3.12794 -0.00020 0.00000 0.00038 0.00038 -3.12756 D38 -1.04867 0.00003 0.00000 0.00169 0.00169 -1.04699 D39 3.10255 0.00012 0.00000 0.00347 0.00347 3.10601 D40 1.07369 0.00006 0.00000 0.00299 0.00299 1.07668 D41 3.11267 -0.00018 0.00000 -0.00566 -0.00566 3.10702 D42 -0.03224 0.00004 0.00000 -0.00321 -0.00321 -0.03546 D43 -1.00066 -0.00031 0.00000 -0.00782 -0.00782 -1.00849 D44 2.13760 -0.00009 0.00000 -0.00538 -0.00538 2.13222 D45 0.94372 -0.00018 0.00000 -0.00688 -0.00688 0.93684 D46 -2.20119 0.00004 0.00000 -0.00444 -0.00444 -2.20564 D47 -3.12560 -0.00000 0.00000 0.00133 0.00133 -3.12428 D48 -0.02121 -0.00024 0.00000 -0.00478 -0.00478 -0.02600 D49 0.01262 0.00022 0.00000 0.00380 0.00380 0.01642 D50 3.11702 -0.00002 0.00000 -0.00231 -0.00231 3.11470 D51 3.08293 0.00211 0.00000 0.04053 0.04056 3.12348 D52 0.02245 -0.00194 0.00000 -0.03856 -0.03858 -0.01614 Item Value Threshold Converged? Maximum Force 0.003079 0.002500 NO RMS Force 0.000815 0.001667 YES Maximum Displacement 0.100295 0.010000 NO RMS Displacement 0.017191 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522028 0.000000 3 O 2.407887 1.222262 0.000000 4 N 2.447301 1.376070 2.280032 0.000000 5 C 3.828280 2.480997 2.817657 1.458009 0.000000 6 C 4.711645 3.473945 3.768558 2.488698 1.543760 7 C 6.142444 4.791536 4.843425 3.856623 2.567402 8 C 7.274084 6.011148 6.059610 5.116806 3.984106 9 O 8.414585 7.096425 7.054071 6.207403 4.967043 10 N 7.153545 6.073480 6.238654 5.241322 4.416358 11 C 4.732391 3.571226 3.997120 2.433260 1.528805 12 O 5.534852 4.327774 4.521449 3.412592 2.443780 13 O 4.970925 4.119213 4.846657 2.806117 2.381753 14 H 1.094930 2.140754 2.742166 3.137309 4.434538 15 H 1.093722 2.140971 2.697649 3.193754 4.486520 16 H 1.094350 2.205412 3.314766 2.563067 4.020590 17 H 2.576677 2.074548 3.174372 1.011000 2.127638 18 H 4.014273 2.512533 2.348892 2.052445 1.091101 19 H 4.469632 3.286030 3.437365 2.674369 2.129656 20 H 4.863976 3.877366 4.447232 2.716394 2.161164 21 H 6.306207 4.847482 4.627106 4.143927 2.791171 22 H 6.597434 5.271472 5.419846 4.182847 2.830168 23 H 8.058135 7.024267 7.169815 6.223946 5.427276 24 H 6.348811 5.389342 5.659151 4.605583 4.022245 25 H 5.736126 4.933548 5.623002 3.683536 3.220007 6 7 8 9 10 6 C 0.000000 7 C 1.533937 0.000000 8 C 2.630412 1.533772 0.000000 9 O 3.751026 2.400817 1.220974 0.000000 10 N 2.882704 2.477553 1.368375 2.266153 0.000000 11 C 2.547952 3.045553 4.496258 5.282037 5.158220 12 O 3.475011 3.565742 5.030374 5.604129 5.914932 13 O 2.988821 3.633146 4.851097 5.679145 5.309203 14 H 5.528432 6.881975 8.114637 9.213006 8.105197 15 H 5.136217 6.569786 7.560550 8.719367 7.297199 16 H 4.795786 6.287650 7.363659 8.532368 7.159311 17 H 2.880499 4.295694 5.449075 6.566625 5.447101 18 H 2.173140 2.823668 4.263541 5.132434 4.832929 19 H 1.097202 2.176740 2.903955 4.064956 2.821769 20 H 1.097771 2.175113 2.907883 4.051307 2.858430 21 H 2.173413 1.097002 2.117717 2.664002 3.164752 22 H 2.179124 1.096887 2.110144 2.630133 3.182852 23 H 3.892630 3.397461 2.043510 2.488038 1.011057 24 H 2.502607 2.679182 2.101996 3.184419 1.007725 25 H 3.858614 4.263243 5.447938 6.135286 6.020676 11 12 13 14 15 11 C 0.000000 12 O 1.207309 0.000000 13 O 1.360206 2.256837 0.000000 14 H 5.144200 5.769994 5.453210 0.000000 15 H 5.585413 6.417491 5.857526 1.762357 0.000000 16 H 4.745298 5.661420 4.675760 1.780334 1.783639 17 H 2.696636 3.786749 2.550323 3.307902 3.375939 18 H 2.124220 2.566657 3.284765 4.478808 4.592226 19 H 3.461489 4.360894 3.951807 5.364798 4.667617 20 H 2.815423 3.895993 2.721218 5.747609 5.313756 21 H 3.351207 3.597909 4.254555 6.951956 6.698733 22 H 2.711832 3.051652 3.181200 7.259183 7.164828 23 H 6.140175 6.868944 6.237692 9.034817 8.136032 24 H 4.930128 5.834836 5.005750 7.344307 6.442561 25 H 1.887968 2.296351 0.978092 6.101161 6.681353 16 17 18 19 20 16 H 0.000000 17 H 2.246728 0.000000 18 H 4.470406 2.956652 0.000000 19 H 4.677540 3.174217 2.457278 0.000000 20 H 4.700161 2.705819 3.065953 1.772931 0.000000 21 H 6.627501 4.785018 2.605030 2.537654 3.083675 22 H 6.652617 4.503429 3.193396 3.088787 2.534333 23 H 8.044537 6.396069 5.822011 3.767456 3.804974 24 H 6.312607 4.747998 4.532386 2.251280 2.338647 25 H 5.414883 3.415261 3.994305 4.867261 3.602441 21 22 23 24 25 21 H 0.000000 22 H 1.745005 0.000000 23 H 4.001742 4.020334 0.000000 24 H 3.421526 3.467468 1.736443 0.000000 25 H 4.837030 3.601991 6.911775 5.814767 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.936925 -1.390835 0.576388 2 6 0 2.732859 -0.967672 -0.252905 3 8 0 2.605102 -1.283360 -1.426763 4 7 0 1.810101 -0.191550 0.410210 5 6 0 0.606701 0.310873 -0.241855 6 6 0 -0.662142 -0.422960 0.242624 7 6 0 -1.941109 0.069328 -0.446475 8 6 0 -3.265423 -0.613446 -0.082509 9 8 0 -4.318737 -0.238509 -0.573150 10 7 0 -3.208141 -1.651318 0.807429 11 6 0 0.514090 1.821364 -0.024860 12 8 0 0.465267 2.663195 -0.888881 13 8 0 0.494677 2.121273 1.301728 14 1 0 4.839037 -0.959568 0.130210 15 1 0 4.036403 -2.478693 0.522562 16 1 0 3.881713 -1.085847 1.625928 17 1 0 1.942347 0.023477 1.389187 18 1 0 0.745629 0.147163 -1.311621 19 1 0 -0.498833 -1.488049 0.035826 20 1 0 -0.743198 -0.301918 1.330686 21 1 0 -1.844452 -0.018560 -1.535670 22 1 0 -2.100070 1.137372 -0.253670 23 1 0 -4.075034 -2.116458 1.040619 24 1 0 -2.351118 -1.995842 1.210325 25 1 0 0.451969 3.096301 1.366217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0612213 0.3981408 0.3324521 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 808.8488725979 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.409105289 A.U. after 12 cycles Convg = 0.7309D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001751659 RMS 0.000376997 Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 1.27D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00231 0.00758 0.01413 0.01515 Eigenvalues --- 0.01586 0.02147 0.02181 0.02222 0.02652 Eigenvalues --- 0.03225 0.03243 0.03426 0.03692 0.03959 Eigenvalues --- 0.04651 0.04707 0.04897 0.05104 0.05193 Eigenvalues --- 0.07345 0.07388 0.08079 0.08342 0.10560 Eigenvalues --- 0.12197 0.13483 0.15878 0.15944 0.16000 Eigenvalues --- 0.16000 0.16012 0.16037 0.16870 0.18174 Eigenvalues --- 0.18683 0.21663 0.21991 0.22088 0.24001 Eigenvalues --- 0.24908 0.25000 0.25016 0.25171 0.26515 Eigenvalues --- 0.27149 0.27287 0.33999 0.34254 0.34285 Eigenvalues --- 0.34368 0.34451 0.34504 0.34571 0.34674 Eigenvalues --- 0.36941 0.37684 0.39151 0.45511 0.60770 Eigenvalues --- 0.60999 0.61802 0.65132 0.69235 0.74496 Eigenvalues --- 0.77555 0.93123 0.95087 1.012061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.25920 -0.15449 -0.02966 -0.15802 0.07806 DIIS coeff's: 0.00491 Cosine: 0.918 > 0.500 Length: 1.116 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.02770463 RMS(Int)= 0.00044203 Iteration 2 RMS(Cart)= 0.00053478 RMS(Int)= 0.00003893 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00003893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87622 -0.00059 0.00006 -0.00038 -0.00032 2.87590 R2 2.06912 -0.00019 -0.00002 -0.00083 -0.00086 2.06826 R3 2.06683 0.00010 -0.00006 0.00046 0.00040 2.06723 R4 2.06802 0.00009 -0.00040 0.00076 0.00036 2.06838 R5 2.30974 0.00051 -0.00063 0.00121 0.00057 2.31031 R6 2.60040 -0.00145 -0.00051 -0.00180 -0.00231 2.59809 R7 2.75524 -0.00119 -0.00044 -0.00187 -0.00231 2.75293 R8 1.91051 -0.00064 -0.00126 -0.00066 -0.00193 1.90858 R9 2.91728 0.00020 0.00023 0.00153 0.00176 2.91904 R10 2.88902 -0.00117 -0.00036 -0.00401 -0.00437 2.88465 R11 2.06188 0.00010 0.00039 -0.00006 0.00033 2.06221 R12 2.89872 0.00001 -0.00043 0.00124 0.00081 2.89953 R13 2.07341 -0.00007 0.00006 -0.00010 -0.00004 2.07337 R14 2.07449 0.00003 -0.00022 0.00023 0.00001 2.07450 R15 2.89841 -0.00071 0.00063 -0.00112 -0.00049 2.89792 R16 2.07303 0.00000 0.00005 -0.00014 -0.00008 2.07295 R17 2.07282 -0.00017 0.00003 -0.00053 -0.00050 2.07231 R18 2.30731 0.00049 -0.00102 0.00112 0.00010 2.30740 R19 2.58585 -0.00088 -0.00010 -0.00059 -0.00069 2.58516 R20 1.91062 -0.00079 -0.00075 -0.00095 -0.00170 1.90892 R21 1.90432 -0.00054 -0.00102 -0.00042 -0.00144 1.90288 R22 2.28148 -0.00101 -0.00068 -0.00060 -0.00129 2.28020 R23 2.57042 0.00115 0.00399 0.00449 0.00848 2.57890 R24 1.84833 -0.00175 0.00006 -0.00251 -0.00245 1.84587 A1 1.89679 -0.00021 0.00266 -0.00003 0.00265 1.89943 A2 1.89829 0.00007 -0.00178 -0.00072 -0.00249 1.89580 A3 1.98794 0.00008 -0.00118 0.00126 0.00006 1.98800 A4 1.87211 0.00011 -0.00004 0.00105 0.00105 1.87316 A5 1.89928 0.00007 0.00077 0.00038 0.00115 1.90042 A6 1.90603 -0.00012 -0.00037 -0.00193 -0.00232 1.90370 A7 2.13431 -0.00008 -0.00065 0.00003 -0.00068 2.13363 A8 2.00947 0.00007 -0.00013 0.00073 0.00054 2.01000 A9 2.13932 0.00001 0.00087 -0.00059 0.00022 2.13954 A10 2.13213 -0.00005 0.00094 0.00102 0.00196 2.13409 A11 2.09309 0.00019 -0.00044 0.00117 0.00072 2.09381 A12 2.05753 -0.00014 -0.00056 -0.00206 -0.00262 2.05491 A13 1.95436 -0.00003 -0.00072 -0.00033 -0.00105 1.95331 A14 1.90391 0.00015 -0.00075 0.00367 0.00293 1.90684 A15 1.85635 0.00003 0.00108 0.00233 0.00343 1.85978 A16 1.95554 -0.00023 -0.00048 -0.00343 -0.00389 1.95165 A17 1.91880 -0.00003 0.00010 -0.00142 -0.00134 1.91747 A18 1.87038 0.00012 0.00089 -0.00053 0.00036 1.87073 A19 1.97334 0.00025 0.00062 0.00173 0.00234 1.97568 A20 1.85454 -0.00009 0.00100 -0.00177 -0.00079 1.85375 A21 1.89582 -0.00008 0.00001 -0.00042 -0.00042 1.89540 A22 1.92940 -0.00013 -0.00090 -0.00094 -0.00180 1.92760 A23 1.92657 -0.00003 -0.00002 0.00112 0.00112 1.92769 A24 1.88056 0.00006 -0.00081 0.00013 -0.00064 1.87992 A25 2.06059 -0.00026 0.00001 -0.00185 -0.00184 2.05875 A26 1.92502 0.00001 -0.00002 -0.00083 -0.00085 1.92417 A27 1.93302 0.00004 0.00015 0.00116 0.00131 1.93433 A28 1.85045 0.00012 0.00004 0.00008 0.00013 1.85058 A29 1.84067 0.00011 -0.00023 0.00112 0.00091 1.84158 A30 1.83931 0.00000 -0.00003 0.00060 0.00061 1.83993 A31 2.10926 -0.00014 -0.00041 -0.00071 -0.00113 2.10812 A32 2.04410 0.00004 0.00047 -0.00034 0.00012 2.04422 A33 2.12983 0.00010 -0.00005 0.00106 0.00100 2.13083 A34 2.05222 0.00007 0.00099 0.00037 0.00132 2.05355 A35 2.15907 -0.00012 -0.00065 -0.00079 -0.00148 2.15760 A36 2.07110 0.00005 -0.00045 -0.00005 -0.00054 2.07057 A37 2.20160 0.00017 0.00105 0.00109 0.00193 2.20353 A38 1.93600 0.00004 0.00054 -0.00325 -0.00292 1.93308 A39 2.14558 -0.00021 -0.00106 0.00216 0.00089 2.14647 A40 1.85952 -0.00036 0.00553 -0.00443 0.00110 1.86061 D1 1.08410 0.00020 0.00216 0.00708 0.00922 1.09331 D2 -2.04377 -0.00014 -0.00140 -0.00665 -0.00807 -2.05184 D3 -0.94866 0.00014 0.00162 0.00624 0.00789 -0.94077 D4 2.20666 -0.00020 -0.00194 -0.00749 -0.00940 2.19726 D5 -3.07876 0.00019 0.00428 0.00839 0.01266 -3.06610 D6 0.07656 -0.00015 0.00072 -0.00534 -0.00463 0.07193 D7 3.12957 0.00004 0.01337 0.00299 0.01634 -3.13728 D8 -0.04463 0.00011 0.01119 0.00776 0.01896 -0.02567 D9 0.00175 -0.00030 0.00979 -0.01079 -0.00101 0.00074 D10 3.11073 -0.00023 0.00761 -0.00601 0.00161 3.11234 D11 1.87491 -0.00017 -0.00741 -0.02206 -0.02945 1.84546 D12 -2.23351 -0.00037 -0.00902 -0.02402 -0.03305 -2.26656 D13 -0.22149 -0.00014 -0.00775 -0.02162 -0.02939 -0.25089 D14 -1.23471 -0.00024 -0.00530 -0.02680 -0.03207 -1.26677 D15 0.94005 -0.00044 -0.00691 -0.02876 -0.03567 0.90438 D16 2.95207 -0.00021 -0.00564 -0.02636 -0.03201 2.92006 D17 -3.12365 0.00007 0.00471 0.00670 0.01142 -3.11223 D18 -1.00423 0.00001 0.00468 0.00538 0.01005 -0.99418 D19 1.01477 -0.00001 0.00428 0.00441 0.00870 1.02347 D20 1.01374 0.00006 0.00656 0.00468 0.01125 1.02499 D21 3.13316 -0.00000 0.00653 0.00336 0.00988 -3.14014 D22 -1.13102 -0.00002 0.00614 0.00239 0.00853 -1.12249 D23 -1.06410 0.00007 0.00569 0.00848 0.01417 -1.04993 D24 1.05532 0.00001 0.00567 0.00715 0.01280 1.06812 D25 3.07432 -0.00001 0.00527 0.00619 0.01145 3.08577 D26 2.12383 0.00057 0.01869 0.04322 0.06192 2.18575 D27 -1.01571 0.00028 0.00395 0.04077 0.04471 -0.97101 D28 -1.98529 0.00048 0.01689 0.04308 0.05999 -1.92530 D29 1.15835 0.00019 0.00215 0.04063 0.04277 1.20113 D30 0.12086 0.00039 0.01730 0.03894 0.05625 0.17711 D31 -3.01868 0.00010 0.00256 0.03648 0.03903 -2.97965 D32 3.10860 -0.00003 0.00346 0.00007 0.00353 3.11213 D33 0.97841 0.00000 0.00340 0.00210 0.00550 0.98391 D34 -1.05092 -0.00004 0.00330 0.00117 0.00448 -1.04645 D35 1.03196 0.00000 0.00243 0.00183 0.00424 1.03620 D36 -1.09822 0.00003 0.00237 0.00386 0.00620 -1.09202 D37 -3.12756 -0.00001 0.00228 0.00293 0.00518 -3.12238 D38 -1.04699 0.00003 0.00388 0.00156 0.00546 -1.04153 D39 3.10601 0.00006 0.00382 0.00359 0.00743 3.11344 D40 1.07668 0.00002 0.00373 0.00266 0.00641 1.08308 D41 3.10702 -0.00016 -0.00293 -0.01324 -0.01617 3.09085 D42 -0.03546 -0.00003 -0.00259 -0.00810 -0.01070 -0.04616 D43 -1.00849 -0.00022 -0.00293 -0.01559 -0.01850 -1.02699 D44 2.13222 -0.00010 -0.00259 -0.01046 -0.01303 2.11919 D45 0.93684 -0.00012 -0.00294 -0.01442 -0.01738 0.91946 D46 -2.20564 0.00000 -0.00260 -0.00929 -0.01191 -2.21755 D47 -3.12428 0.00005 0.00146 0.00297 0.00442 -3.11986 D48 -0.02600 -0.00019 -0.00183 -0.00975 -0.01158 -0.03758 D49 0.01642 0.00018 0.00179 0.00817 0.00996 0.02638 D50 3.11470 -0.00007 -0.00150 -0.00455 -0.00604 3.10866 D51 3.12348 0.00020 0.00604 0.00332 0.00933 3.13281 D52 -0.01614 -0.00008 -0.00823 0.00096 -0.00723 -0.02337 Item Value Threshold Converged? Maximum Force 0.001752 0.002500 YES RMS Force 0.000377 0.001667 YES Maximum Displacement 0.112904 0.010000 NO RMS Displacement 0.027699 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521859 0.000000 3 O 2.407545 1.222566 0.000000 4 N 2.446564 1.374849 2.279343 0.000000 5 C 3.827111 2.480199 2.818401 1.456786 0.000000 6 C 4.694837 3.459411 3.744742 2.487603 1.544692 7 C 6.128106 4.778847 4.820036 3.857127 2.570526 8 C 7.248817 5.991081 6.025456 5.114446 3.985613 9 O 8.393264 7.080544 7.026883 6.205768 4.969057 10 N 7.115933 6.044178 6.191203 5.235683 4.415438 11 C 4.745067 3.582564 4.018319 2.432900 1.526493 12 O 5.589876 4.374029 4.581570 3.432644 2.442247 13 O 4.943865 4.099631 4.840927 2.782334 2.381008 14 H 1.094476 2.142222 2.746957 3.140804 4.441807 15 H 1.093932 2.139143 2.692369 3.188505 4.477478 16 H 1.094538 2.205449 3.314558 2.562868 4.018829 17 H 2.576092 2.073027 3.173140 1.009980 2.124115 18 H 4.021028 2.519765 2.361116 2.054067 1.091276 19 H 4.437608 3.259105 3.395704 2.668129 2.129849 20 H 4.849592 3.866029 4.426899 2.718845 2.161672 21 H 6.290374 4.833462 4.602403 4.142887 2.796329 22 H 6.594498 5.266981 5.407358 4.187250 2.832705 23 H 8.015163 6.991536 7.117640 6.216635 5.425435 24 H 6.304446 5.353058 5.601310 4.597860 4.018926 25 H 5.726324 4.927848 5.632613 3.668609 3.218606 6 7 8 9 10 6 C 0.000000 7 C 1.534368 0.000000 8 C 2.629104 1.533512 0.000000 9 O 3.749489 2.399866 1.221025 0.000000 10 N 2.880487 2.477112 1.368009 2.266499 0.000000 11 C 2.543467 3.049873 4.496891 5.282264 5.154862 12 O 3.448441 3.526738 4.985532 5.553412 5.873026 13 O 3.006877 3.678857 4.895366 5.725599 5.343278 14 H 5.519688 6.877632 8.098607 9.202179 8.074414 15 H 5.103405 6.536993 7.512284 8.675721 7.233069 16 H 4.784327 6.279256 7.346133 8.516809 7.132249 17 H 2.890135 4.305335 5.459244 6.574307 5.459129 18 H 2.173117 2.819850 4.261532 5.132079 4.830272 19 H 1.097182 2.175798 2.902414 4.066279 2.817064 20 H 1.097776 2.176311 2.904953 4.045001 2.856444 21 H 2.173141 1.096958 2.117559 2.669455 3.159867 22 H 2.180247 1.096620 2.110426 2.623799 3.186654 23 H 3.889438 3.396612 2.043250 2.489628 1.010158 24 H 2.499541 2.677299 2.100215 3.183348 1.006963 25 H 3.865946 4.295964 5.478414 6.168140 6.041032 11 12 13 14 15 11 C 0.000000 12 O 1.206628 0.000000 13 O 1.364694 2.260804 0.000000 14 H 5.174750 5.853445 5.441767 0.000000 15 H 5.588794 6.462111 5.821852 1.762840 0.000000 16 H 4.751264 5.704718 4.640026 1.780848 1.782489 17 H 2.681263 3.788097 2.504931 3.308020 3.373921 18 H 2.122602 2.569592 3.283652 4.490081 4.596513 19 H 3.457318 4.343293 3.959372 5.336489 4.618776 20 H 2.806269 3.863935 2.735408 5.743121 5.280600 21 H 3.364681 3.575526 4.301594 6.944798 6.666166 22 H 2.717238 2.998476 3.242786 7.269520 7.143851 23 H 6.136335 6.824797 6.272504 8.998083 8.064280 24 H 4.926284 5.799440 5.034803 7.305181 6.370180 25 H 1.891669 2.302095 0.976793 6.112093 6.661694 16 17 18 19 20 16 H 0.000000 17 H 2.247185 0.000000 18 H 4.475130 2.953917 0.000000 19 H 4.654193 3.182751 2.461278 0.000000 20 H 4.690987 2.722103 3.066143 1.772506 0.000000 21 H 6.617545 4.791022 2.602739 2.533458 3.084180 22 H 6.654495 4.514599 3.184253 3.088564 2.539006 23 H 8.012915 6.407179 5.818711 3.761587 3.801532 24 H 6.282055 4.763039 4.525697 2.239208 2.343476 25 H 5.394141 3.377512 3.994062 4.868410 3.602131 21 22 23 24 25 21 H 0.000000 22 H 1.745167 0.000000 23 H 3.996622 4.024060 0.000000 24 H 3.409920 3.474165 1.734738 0.000000 25 H 4.877377 3.648643 6.933105 5.831891 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.924450 -1.400918 0.573370 2 6 0 2.724399 -0.970051 -0.257465 3 8 0 2.577950 -1.316767 -1.420654 4 7 0 1.818365 -0.168597 0.395976 5 6 0 0.611322 0.328505 -0.250679 6 6 0 -0.652682 -0.410200 0.241949 7 6 0 -1.937557 0.062499 -0.450824 8 6 0 -3.253968 -0.626856 -0.071994 9 8 0 -4.313961 -0.256653 -0.551855 10 7 0 -3.182421 -1.659436 0.822493 11 6 0 0.508348 1.835974 -0.033620 12 8 0 0.390641 2.674289 -0.893461 13 8 0 0.547694 2.136851 1.296912 14 1 0 4.833862 -1.000578 0.114486 15 1 0 3.997112 -2.491995 0.542422 16 1 0 3.881249 -1.074785 1.617297 17 1 0 1.965908 0.073200 1.365421 18 1 0 0.742490 0.165176 -1.321661 19 1 0 -0.480969 -1.475838 0.045127 20 1 0 -0.732931 -0.280053 1.329025 21 1 0 -1.842881 -0.042232 -1.538660 22 1 0 -2.104997 1.131790 -0.274311 23 1 0 -4.042278 -2.131849 1.063098 24 1 0 -2.318820 -2.001390 1.211383 25 1 0 0.486180 3.109314 1.365138 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0506051 0.4009938 0.3331737 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 809.0825503789 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.409283726 A.U. after 12 cycles Convg = 0.5239D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001692669 RMS 0.000308702 Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.63D-01 DXMaxT set to 4.89D-01 Eigenvalues --- 0.00186 0.00231 0.00261 0.01412 0.01517 Eigenvalues --- 0.01576 0.02156 0.02222 0.02640 0.02785 Eigenvalues --- 0.03206 0.03244 0.03420 0.03705 0.03957 Eigenvalues --- 0.04620 0.04719 0.05104 0.05147 0.05333 Eigenvalues --- 0.07285 0.07523 0.08088 0.08412 0.10541 Eigenvalues --- 0.12271 0.13482 0.15894 0.15975 0.16000 Eigenvalues --- 0.16011 0.16016 0.16055 0.17302 0.18095 Eigenvalues --- 0.18804 0.21902 0.22012 0.22415 0.24197 Eigenvalues --- 0.24967 0.25001 0.25158 0.25410 0.26951 Eigenvalues --- 0.27261 0.27783 0.33999 0.34257 0.34288 Eigenvalues --- 0.34373 0.34451 0.34513 0.34621 0.34707 Eigenvalues --- 0.36805 0.38002 0.39278 0.45558 0.60754 Eigenvalues --- 0.61059 0.61761 0.66317 0.70569 0.74963 Eigenvalues --- 0.88520 0.93341 0.97457 1.014821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.76554 -0.20488 -0.28142 -0.27091 -0.02160 DIIS coeff's: 0.00169 0.01158 Cosine: 0.646 > 0.500 Length: 1.264 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.05947827 RMS(Int)= 0.00242109 Iteration 2 RMS(Cart)= 0.00275461 RMS(Int)= 0.00011908 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00011893 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011893 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87590 -0.00044 0.00028 -0.00084 -0.00055 2.87534 R2 2.06826 0.00009 -0.00084 -0.00014 -0.00098 2.06728 R3 2.06723 -0.00003 0.00026 0.00015 0.00041 2.06764 R4 2.06838 -0.00001 0.00005 0.00033 0.00038 2.06876 R5 2.31031 0.00050 -0.00012 0.00146 0.00134 2.31165 R6 2.59809 -0.00099 -0.00250 -0.00252 -0.00503 2.59306 R7 2.75293 -0.00050 -0.00165 -0.00236 -0.00401 2.74892 R8 1.90858 0.00023 -0.00374 0.00057 -0.00317 1.90542 R9 2.91904 0.00017 0.00227 0.00217 0.00444 2.92349 R10 2.88465 -0.00033 -0.00463 -0.00307 -0.00770 2.87695 R11 2.06221 0.00005 0.00040 0.00027 0.00067 2.06289 R12 2.89953 -0.00013 0.00143 -0.00014 0.00128 2.90082 R13 2.07337 -0.00006 0.00021 -0.00024 -0.00003 2.07335 R14 2.07450 -0.00001 -0.00023 0.00007 -0.00016 2.07434 R15 2.89792 -0.00046 0.00073 -0.00124 -0.00052 2.89740 R16 2.07295 0.00007 -0.00019 0.00026 0.00007 2.07302 R17 2.07231 -0.00017 -0.00025 -0.00093 -0.00118 2.07113 R18 2.30740 0.00049 -0.00117 0.00128 0.00011 2.30751 R19 2.58516 -0.00054 -0.00096 -0.00034 -0.00130 2.58386 R20 1.90892 0.00002 -0.00284 0.00018 -0.00266 1.90626 R21 1.90288 0.00016 -0.00302 0.00073 -0.00229 1.90060 R22 2.28020 -0.00062 -0.00127 -0.00128 -0.00255 2.27765 R23 2.57890 -0.00169 0.01300 0.00367 0.01668 2.59557 R24 1.84587 -0.00068 -0.00276 -0.00154 -0.00430 1.84157 A1 1.89943 -0.00016 0.00714 -0.00037 0.00677 1.90620 A2 1.89580 0.00009 -0.00543 -0.00029 -0.00573 1.89007 A3 1.98800 0.00002 -0.00112 0.00063 -0.00053 1.98747 A4 1.87316 0.00002 0.00080 0.00050 0.00134 1.87450 A5 1.90042 -0.00000 0.00175 -0.00014 0.00158 1.90200 A6 1.90370 0.00004 -0.00295 -0.00033 -0.00334 1.90036 A7 2.13363 0.00007 -0.00144 0.00029 -0.00120 2.13243 A8 2.01000 0.00009 0.00105 0.00055 0.00156 2.01156 A9 2.13954 -0.00016 0.00049 -0.00080 -0.00035 2.13919 A10 2.13409 -0.00063 0.00469 -0.00335 0.00133 2.13542 A11 2.09381 0.00037 -0.00089 0.00347 0.00257 2.09639 A12 2.05491 0.00026 -0.00379 0.00012 -0.00369 2.05122 A13 1.95331 0.00009 -0.00131 0.00015 -0.00112 1.95219 A14 1.90684 0.00034 0.00349 0.00590 0.00936 1.91620 A15 1.85978 -0.00011 0.00519 0.00106 0.00622 1.86600 A16 1.95165 -0.00043 -0.00440 -0.00533 -0.00973 1.94192 A17 1.91747 -0.00009 -0.00143 -0.00445 -0.00591 1.91156 A18 1.87073 0.00021 -0.00102 0.00312 0.00198 1.87271 A19 1.97568 0.00014 0.00287 0.00182 0.00468 1.98036 A20 1.85375 -0.00022 0.00066 -0.00389 -0.00324 1.85052 A21 1.89540 -0.00002 -0.00110 -0.00007 -0.00119 1.89421 A22 1.92760 0.00006 -0.00196 -0.00037 -0.00232 1.92527 A23 1.92769 -0.00005 0.00096 0.00126 0.00222 1.92991 A24 1.87992 0.00008 -0.00166 0.00107 -0.00058 1.87934 A25 2.05875 0.00001 -0.00147 -0.00084 -0.00232 2.05644 A26 1.92417 -0.00010 -0.00129 -0.00156 -0.00285 1.92131 A27 1.93433 0.00004 0.00199 0.00109 0.00309 1.93742 A28 1.85058 0.00012 -0.00025 0.00181 0.00155 1.85214 A29 1.84158 -0.00004 0.00076 0.00013 0.00090 1.84249 A30 1.83993 -0.00002 0.00043 -0.00055 -0.00011 1.83982 A31 2.10812 0.00007 -0.00116 -0.00052 -0.00168 2.10644 A32 2.04422 0.00015 0.00114 0.00021 0.00135 2.04557 A33 2.13083 -0.00022 0.00002 0.00032 0.00034 2.13118 A34 2.05355 -0.00011 0.00271 -0.00072 0.00167 2.05521 A35 2.15760 0.00002 -0.00226 -0.00042 -0.00299 2.15460 A36 2.07057 0.00007 -0.00118 -0.00000 -0.00150 2.06906 A37 2.20353 0.00005 0.00340 0.00106 0.00380 2.20733 A38 1.93308 0.00071 -0.00346 0.00120 -0.00291 1.93017 A39 2.14647 -0.00076 0.00118 -0.00242 -0.00189 2.14458 A40 1.86061 -0.00056 0.00795 -0.00537 0.00258 1.86319 D1 1.09331 -0.00015 0.00599 -0.00714 -0.00118 1.09213 D2 -2.05184 0.00016 -0.00525 0.00429 -0.00099 -2.05283 D3 -0.94077 -0.00013 0.00405 -0.00739 -0.00331 -0.94408 D4 2.19726 0.00018 -0.00720 0.00404 -0.00311 2.19414 D5 -3.06610 -0.00026 0.01265 -0.00717 0.00547 -3.06063 D6 0.07193 0.00005 0.00141 0.00426 0.00566 0.07759 D7 -3.13728 -0.00043 0.02661 -0.01475 0.01185 -3.12543 D8 -0.02567 -0.00031 0.02706 -0.00504 0.02204 -0.00364 D9 0.00074 -0.00011 0.01533 -0.00328 0.01204 0.01278 D10 3.11234 0.00001 0.01579 0.00643 0.02223 3.13457 D11 1.84546 -0.00015 -0.03568 -0.03748 -0.07316 1.77230 D12 -2.26656 -0.00039 -0.03969 -0.03993 -0.07966 -2.34623 D13 -0.25089 -0.00003 -0.03647 -0.03280 -0.06925 -0.32014 D14 -1.26677 -0.00027 -0.03618 -0.04703 -0.08320 -1.34998 D15 0.90438 -0.00051 -0.04019 -0.04949 -0.08970 0.81468 D16 2.92006 -0.00015 -0.03697 -0.04236 -0.07929 2.84077 D17 -3.11223 0.00012 0.00892 0.01349 0.02242 -3.08981 D18 -0.99418 0.00013 0.00866 0.01147 0.02014 -0.97404 D19 1.02347 0.00010 0.00654 0.01069 0.01724 1.04071 D20 1.02499 -0.00008 0.00858 0.00961 0.01821 1.04320 D21 -3.14014 -0.00007 0.00833 0.00760 0.01593 -3.12421 D22 -1.12249 -0.00010 0.00621 0.00681 0.01303 -1.10946 D23 -1.04993 -0.00002 0.01364 0.01202 0.02564 -1.02430 D24 1.06812 -0.00001 0.01338 0.01000 0.02336 1.09148 D25 3.08577 -0.00004 0.01126 0.00922 0.02046 3.10623 D26 2.18575 0.00027 0.07359 0.07245 0.14606 2.33182 D27 -0.97101 0.00042 0.05077 0.06084 0.11161 -0.85939 D28 -1.92530 0.00034 0.07138 0.07319 0.14456 -1.78074 D29 1.20113 0.00049 0.04856 0.06158 0.11012 1.31124 D30 0.17711 0.00012 0.06629 0.06656 0.13286 0.30997 D31 -2.97965 0.00027 0.04347 0.05495 0.09841 -2.88124 D32 3.11213 -0.00002 0.00591 0.00597 0.01188 3.12401 D33 0.98391 -0.00010 0.00850 0.00547 0.01396 0.99787 D34 -1.04645 -0.00004 0.00754 0.00644 0.01398 -1.03247 D35 1.03620 0.00012 0.00455 0.00999 0.01453 1.05073 D36 -1.09202 0.00004 0.00713 0.00949 0.01661 -1.07541 D37 -3.12238 0.00010 0.00617 0.01046 0.01663 -3.10575 D38 -1.04153 0.00002 0.00721 0.00810 0.01532 -1.02621 D39 3.11344 -0.00006 0.00979 0.00760 0.01740 3.13083 D40 1.08308 0.00000 0.00884 0.00857 0.01741 1.10050 D41 3.09085 -0.00003 -0.01599 -0.01694 -0.03293 3.05792 D42 -0.04616 -0.00013 -0.01374 -0.02088 -0.03462 -0.08078 D43 -1.02699 -0.00007 -0.01897 -0.01810 -0.03707 -1.06406 D44 2.11919 -0.00017 -0.01673 -0.02204 -0.03876 2.08043 D45 0.91946 -0.00006 -0.01825 -0.01792 -0.03617 0.88329 D46 -2.21755 -0.00016 -0.01600 -0.02186 -0.03787 -2.25541 D47 -3.11986 0.00016 0.00722 0.01139 0.01860 -3.10126 D48 -0.03758 -0.00013 -0.01172 -0.01157 -0.02328 -0.06086 D49 0.02638 0.00006 0.00950 0.00739 0.01688 0.04327 D50 3.10866 -0.00023 -0.00945 -0.01556 -0.02499 3.08367 D51 3.13281 0.00001 0.01075 0.00940 0.02009 -3.13029 D52 -0.02337 0.00016 -0.01116 -0.00173 -0.01284 -0.03620 Item Value Threshold Converged? Maximum Force 0.001693 0.002500 YES RMS Force 0.000309 0.001667 YES Maximum Displacement 0.281807 0.010000 NO RMS Displacement 0.059417 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521566 0.000000 3 O 2.407092 1.223273 0.000000 4 N 2.445315 1.372189 2.277361 0.000000 5 C 3.824159 2.476921 2.816040 1.454666 0.000000 6 C 4.666143 3.422816 3.686094 2.486903 1.547042 7 C 6.101985 4.746374 4.761622 3.858949 2.577023 8 C 7.206234 5.944362 5.946473 5.112302 3.989828 9 O 8.357012 7.042262 6.961866 6.204285 4.973542 10 N 7.054355 5.978436 6.082944 5.230849 4.417879 11 C 4.769546 3.610315 4.060753 2.435868 1.522419 12 O 5.700975 4.477575 4.707745 3.478960 2.439649 13 O 4.880726 4.057225 4.822539 2.732866 2.382251 14 H 1.093957 2.146549 2.751461 3.143611 4.446900 15 H 1.094148 2.134815 2.687415 3.182636 4.466513 16 H 1.094739 2.204977 3.314257 2.562773 4.016155 17 H 2.576981 2.070733 3.171113 1.008304 2.118598 18 H 4.031620 2.533536 2.383101 2.057110 1.091633 19 H 4.380005 3.192776 3.296265 2.655847 2.129401 20 H 4.827135 3.835498 4.375272 2.725029 2.162783 21 H 6.258525 4.798124 4.540803 4.141075 2.807110 22 H 6.587602 5.251307 5.370561 4.195282 2.836137 23 H 7.945160 6.919089 6.999052 6.209597 5.426392 24 H 6.231616 5.272667 5.469230 4.592021 4.019434 25 H 5.699300 4.917201 5.647254 3.639567 3.218211 6 7 8 9 10 6 C 0.000000 7 C 1.535047 0.000000 8 C 2.627621 1.533239 0.000000 9 O 3.747097 2.398539 1.221082 0.000000 10 N 2.880159 2.477315 1.367320 2.266147 0.000000 11 C 2.533653 3.054591 4.493107 5.275946 5.149892 12 O 3.382286 3.427740 4.870075 5.422881 5.770125 13 O 3.060598 3.785823 5.002212 5.835037 5.440951 14 H 5.498194 6.859937 8.063211 9.174631 8.016842 15 H 5.051173 6.484321 7.435135 8.606935 7.127994 16 H 4.773368 6.271597 7.327633 8.500152 7.104672 17 H 2.920845 4.333190 5.492154 6.600353 5.504632 18 H 2.171132 2.811002 4.257718 5.131134 4.825103 19 H 1.097167 2.174701 2.904440 4.073215 2.813057 20 H 1.097693 2.178456 2.898627 4.031840 2.858750 21 H 2.171692 1.096996 2.118535 2.682508 3.147328 22 H 2.182605 1.095997 2.110438 2.610670 3.198713 23 H 3.887667 3.395657 2.042494 2.490480 1.008748 24 H 2.500344 2.675314 2.096929 3.180503 1.005752 25 H 3.893439 4.372798 5.551933 6.244511 6.105861 11 12 13 14 15 11 C 0.000000 12 O 1.205279 0.000000 13 O 1.373519 2.266380 0.000000 14 H 5.226961 6.015082 5.400347 0.000000 15 H 5.599508 6.555019 5.747610 1.763465 0.000000 16 H 4.761330 5.788950 4.559305 1.781593 1.780704 17 H 2.651155 3.791343 2.409665 3.306251 3.376056 18 H 2.120794 2.583196 3.280032 4.498727 4.611688 19 H 3.447710 4.297303 3.988793 5.276877 4.537943 20 H 2.788237 3.784642 2.790237 5.734495 5.226049 21 H 3.388291 3.516722 4.405449 6.916679 6.612640 22 H 2.721691 2.863283 3.380403 7.277412 7.110274 23 H 6.130901 6.716332 6.374289 8.930729 7.946431 24 H 4.927052 5.717992 5.130380 7.234150 6.248403 25 H 1.899445 2.310287 0.974517 6.117847 6.618958 16 17 18 19 20 16 H 0.000000 17 H 2.250495 0.000000 18 H 4.482193 2.946858 0.000000 19 H 4.623325 3.212183 2.464779 0.000000 20 H 4.687475 2.769090 3.064794 1.772052 0.000000 21 H 6.603185 4.809112 2.597455 2.523531 3.084423 22 H 6.662584 4.542260 3.162744 3.088717 2.550146 23 H 7.980239 6.453443 5.811727 3.755650 3.802756 24 H 6.252795 4.821248 4.512408 2.218618 2.367184 25 H 5.343972 3.299896 3.993232 4.881340 3.621106 21 22 23 24 25 21 H 0.000000 22 H 1.744629 0.000000 23 H 3.982116 4.036143 0.000000 24 H 3.381314 3.495141 1.731712 0.000000 25 H 4.964917 3.753224 7.002644 5.898980 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.909517 -1.407900 0.559514 2 6 0 2.699387 -0.987474 -0.261455 3 8 0 2.510022 -1.395850 -1.398894 4 7 0 1.837557 -0.123688 0.366259 5 6 0 0.621977 0.361397 -0.268651 6 6 0 -0.632341 -0.386234 0.242302 7 6 0 -1.928862 0.046654 -0.456275 8 6 0 -3.231269 -0.648597 -0.042529 9 8 0 -4.303800 -0.286127 -0.500057 10 7 0 -3.133579 -1.676827 0.853442 11 6 0 0.493907 1.863549 -0.056763 12 8 0 0.216079 2.684158 -0.894684 13 8 0 0.679617 2.182324 1.266282 14 1 0 4.820436 -1.067141 0.058664 15 1 0 3.941637 -2.501184 0.588796 16 1 0 3.903250 -1.026035 1.585475 17 1 0 2.026765 0.184829 1.307372 18 1 0 0.735137 0.193376 -1.341324 19 1 0 -0.442358 -1.452332 0.065902 20 1 0 -0.710015 -0.236490 1.326955 21 1 0 -1.838473 -0.096035 -1.540189 22 1 0 -2.110790 1.118530 -0.317731 23 1 0 -3.980856 -2.163401 1.104324 24 1 0 -2.257813 -2.023468 1.206161 25 1 0 0.576004 3.148536 1.339647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0329380 0.4070051 0.3342354 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 809.6435964637 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.409529594 A.U. after 13 cycles Convg = 0.7096D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007049581 RMS 0.000812626 Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 3.88D-01 DXMaxT set to 6.92D-01 Eigenvalues --- 0.00127 0.00230 0.00250 0.01415 0.01517 Eigenvalues --- 0.01574 0.02157 0.02222 0.02681 0.02793 Eigenvalues --- 0.03222 0.03245 0.03392 0.03716 0.03956 Eigenvalues --- 0.04647 0.04728 0.05151 0.05189 0.05464 Eigenvalues --- 0.07211 0.07584 0.08104 0.08484 0.10523 Eigenvalues --- 0.12332 0.13478 0.15907 0.15995 0.16003 Eigenvalues --- 0.16016 0.16046 0.16103 0.17357 0.17994 Eigenvalues --- 0.18866 0.21901 0.22011 0.22502 0.24266 Eigenvalues --- 0.24996 0.25021 0.25171 0.25769 0.26964 Eigenvalues --- 0.27258 0.28264 0.33998 0.34257 0.34288 Eigenvalues --- 0.34375 0.34446 0.34519 0.34636 0.34722 Eigenvalues --- 0.36969 0.38158 0.39285 0.45702 0.60793 Eigenvalues --- 0.61057 0.61793 0.66232 0.70689 0.74953 Eigenvalues --- 0.92999 0.95128 1.01418 1.142971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.37030 -0.37030 Cosine: 0.950 > 0.500 Length: 1.053 GDIIS step was calculated using 2 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.05596583 RMS(Int)= 0.00190671 Iteration 2 RMS(Cart)= 0.00218120 RMS(Int)= 0.00005448 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00005439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005439 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87534 -0.00024 -0.00021 -0.00096 -0.00117 2.87417 R2 2.06728 0.00030 -0.00036 0.00002 -0.00035 2.06693 R3 2.06764 -0.00007 0.00015 0.00014 0.00029 2.06793 R4 2.06876 -0.00010 0.00014 -0.00006 0.00009 2.06884 R5 2.31165 0.00051 0.00049 0.00100 0.00150 2.31315 R6 2.59306 0.00004 -0.00186 -0.00206 -0.00393 2.58914 R7 2.74892 0.00043 -0.00148 -0.00103 -0.00252 2.74640 R8 1.90542 0.00160 -0.00117 -0.00004 -0.00122 1.90420 R9 2.92349 0.00026 0.00164 0.00345 0.00510 2.92858 R10 2.87695 0.00083 -0.00285 -0.00174 -0.00459 2.87236 R11 2.06289 0.00006 0.00025 0.00048 0.00073 2.06362 R12 2.90082 -0.00038 0.00048 0.00008 0.00056 2.90137 R13 2.07335 -0.00009 -0.00001 -0.00014 -0.00015 2.07319 R14 2.07434 0.00002 -0.00006 0.00008 0.00002 2.07436 R15 2.89740 -0.00033 -0.00019 -0.00136 -0.00155 2.89585 R16 2.07302 0.00014 0.00003 0.00021 0.00024 2.07326 R17 2.07113 -0.00018 -0.00044 -0.00073 -0.00116 2.06997 R18 2.30751 0.00063 0.00004 0.00049 0.00053 2.30804 R19 2.58386 0.00022 -0.00048 -0.00063 -0.00111 2.58274 R20 1.90626 0.00129 -0.00099 -0.00003 -0.00102 1.90524 R21 1.90060 0.00136 -0.00085 0.00016 -0.00069 1.89991 R22 2.27765 0.00049 -0.00094 0.00042 -0.00053 2.27712 R23 2.59557 -0.00705 0.00618 0.00040 0.00657 2.60215 R24 1.84157 0.00116 -0.00159 -0.00094 -0.00253 1.83904 A1 1.90620 -0.00076 0.00251 -0.00259 -0.00008 1.90612 A2 1.89007 0.00067 -0.00212 0.00293 0.00081 1.89089 A3 1.98747 -0.00000 -0.00020 -0.00023 -0.00044 1.98703 A4 1.87450 -0.00008 0.00050 -0.00023 0.00027 1.87477 A5 1.90200 0.00012 0.00058 0.00000 0.00058 1.90258 A6 1.90036 0.00006 -0.00124 0.00014 -0.00111 1.89925 A7 2.13243 0.00033 -0.00045 -0.00021 -0.00068 2.13175 A8 2.01156 0.00004 0.00058 0.00142 0.00196 2.01352 A9 2.13919 -0.00037 -0.00013 -0.00125 -0.00141 2.13778 A10 2.13542 -0.00159 0.00049 -0.00356 -0.00309 2.13233 A11 2.09639 0.00065 0.00095 0.00207 0.00301 2.09939 A12 2.05122 0.00094 -0.00137 0.00159 0.00020 2.05142 A13 1.95219 0.00023 -0.00042 0.00057 0.00019 1.95238 A14 1.91620 0.00053 0.00347 0.00692 0.01037 1.92657 A15 1.86600 -0.00032 0.00230 0.00089 0.00316 1.86916 A16 1.94192 -0.00061 -0.00360 -0.00472 -0.00834 1.93358 A17 1.91156 -0.00011 -0.00219 -0.00541 -0.00761 1.90395 A18 1.87271 0.00029 0.00073 0.00197 0.00259 1.87530 A19 1.98036 0.00009 0.00173 0.00239 0.00412 1.98448 A20 1.85052 -0.00045 -0.00120 -0.00440 -0.00560 1.84492 A21 1.89421 0.00009 -0.00044 0.00056 0.00010 1.89431 A22 1.92527 0.00027 -0.00086 -0.00006 -0.00091 1.92437 A23 1.92991 -0.00010 0.00082 0.00132 0.00213 1.93204 A24 1.87934 0.00009 -0.00021 -0.00013 -0.00035 1.87899 A25 2.05644 0.00015 -0.00086 -0.00064 -0.00150 2.05493 A26 1.92131 -0.00003 -0.00106 -0.00092 -0.00198 1.91933 A27 1.93742 -0.00004 0.00114 0.00070 0.00185 1.93927 A28 1.85214 -0.00000 0.00058 0.00045 0.00102 1.85316 A29 1.84249 -0.00004 0.00033 0.00111 0.00144 1.84393 A30 1.83982 -0.00005 -0.00004 -0.00067 -0.00071 1.83911 A31 2.10644 0.00042 -0.00062 0.00045 -0.00017 2.10627 A32 2.04557 -0.00008 0.00050 0.00057 0.00107 2.04664 A33 2.13118 -0.00034 0.00013 -0.00104 -0.00092 2.13026 A34 2.05521 -0.00041 0.00062 -0.00097 -0.00066 2.05456 A35 2.15460 0.00026 -0.00111 -0.00072 -0.00213 2.15247 A36 2.06906 0.00013 -0.00056 -0.00030 -0.00117 2.06790 A37 2.20733 -0.00076 0.00141 -0.00260 -0.00130 2.20603 A38 1.93017 0.00164 -0.00108 0.00453 0.00334 1.93351 A39 2.14458 -0.00084 -0.00070 -0.00211 -0.00292 2.14166 A40 1.86319 -0.00123 0.00096 -0.00172 -0.00076 1.86243 D1 1.09213 -0.00003 -0.00044 0.00715 0.00671 1.09884 D2 -2.05283 0.00015 -0.00037 -0.00652 -0.00689 -2.05972 D3 -0.94408 0.00011 -0.00122 0.00720 0.00598 -0.93810 D4 2.19414 0.00030 -0.00115 -0.00647 -0.00762 2.18652 D5 -3.06063 -0.00045 0.00203 0.00507 0.00709 -3.05353 D6 0.07759 -0.00026 0.00210 -0.00860 -0.00650 0.07109 D7 -3.12543 -0.00066 0.00439 -0.00415 0.00022 -3.12521 D8 -0.00364 -0.00055 0.00816 0.00221 0.01038 0.00674 D9 0.01278 -0.00047 0.00446 -0.01788 -0.01343 -0.00065 D10 3.13457 -0.00036 0.00823 -0.01151 -0.00327 3.13130 D11 1.77230 -0.00018 -0.02709 -0.04268 -0.06978 1.70252 D12 -2.34623 -0.00041 -0.02950 -0.04333 -0.07284 -2.41907 D13 -0.32014 0.00003 -0.02564 -0.03695 -0.06259 -0.38273 D14 -1.34998 -0.00028 -0.03081 -0.04889 -0.07970 -1.42968 D15 0.81468 -0.00052 -0.03322 -0.04954 -0.08276 0.73192 D16 2.84077 -0.00008 -0.02936 -0.04317 -0.07251 2.76826 D17 -3.08981 0.00023 0.00830 0.01966 0.02796 -3.06185 D18 -0.97404 0.00031 0.00746 0.01802 0.02547 -0.94857 D19 1.04071 0.00023 0.00638 0.01589 0.02228 1.06299 D20 1.04320 -0.00018 0.00674 0.01371 0.02048 1.06368 D21 -3.12421 -0.00010 0.00590 0.01207 0.01799 -3.10622 D22 -1.10946 -0.00019 0.00483 0.00995 0.01480 -1.09466 D23 -1.02430 -0.00010 0.00949 0.01761 0.02709 -0.99721 D24 1.09148 -0.00001 0.00865 0.01597 0.02460 1.11608 D25 3.10623 -0.00010 0.00758 0.01385 0.02141 3.12763 D26 2.33182 -0.00025 0.05409 0.06454 0.11866 2.45048 D27 -0.85939 0.00061 0.04133 0.06026 0.10162 -0.75777 D28 -1.78074 0.00001 0.05353 0.06691 0.12044 -1.66029 D29 1.31124 0.00087 0.04078 0.06264 0.10340 1.41464 D30 0.30997 -0.00030 0.04920 0.05880 0.10798 0.41796 D31 -2.88124 0.00056 0.03644 0.05452 0.09094 -2.79030 D32 3.12401 -0.00012 0.00440 0.00676 0.01116 3.13517 D33 0.99787 -0.00020 0.00517 0.00742 0.01259 1.01045 D34 -1.03247 -0.00010 0.00518 0.00838 0.01356 -1.01891 D35 1.05073 0.00021 0.00538 0.01083 0.01622 1.06695 D36 -1.07541 0.00013 0.00615 0.01149 0.01764 -1.05777 D37 -3.10575 0.00023 0.00616 0.01245 0.01861 -3.08714 D38 -1.02621 -0.00000 0.00567 0.01020 0.01588 -1.01032 D39 3.13083 -0.00009 0.00644 0.01086 0.01731 -3.13504 D40 1.10050 0.00002 0.00645 0.01182 0.01828 1.11878 D41 3.05792 -0.00013 -0.01219 -0.02416 -0.03636 3.02156 D42 -0.08078 -0.00015 -0.01282 -0.01854 -0.03136 -0.11215 D43 -1.06406 -0.00006 -0.01373 -0.02547 -0.03920 -1.10326 D44 2.08043 -0.00009 -0.01435 -0.01985 -0.03421 2.04622 D45 0.88329 -0.00014 -0.01339 -0.02557 -0.03896 0.84432 D46 -2.25541 -0.00017 -0.01402 -0.01995 -0.03397 -2.28938 D47 -3.10126 0.00011 0.00689 0.00648 0.01335 -3.08792 D48 -0.06086 -0.00018 -0.00862 -0.01692 -0.02552 -0.08638 D49 0.04327 0.00008 0.00625 0.01218 0.01841 0.06168 D50 3.08367 -0.00021 -0.00926 -0.01121 -0.02045 3.06322 D51 -3.13029 -0.00026 0.00744 0.00706 0.01447 -3.11582 D52 -0.03620 0.00056 -0.00475 0.00294 -0.00179 -0.03799 Item Value Threshold Converged? Maximum Force 0.007050 0.002500 NO RMS Force 0.000813 0.001667 YES Maximum Displacement 0.245937 0.010000 NO RMS Displacement 0.055897 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520947 0.000000 3 O 2.406756 1.224065 0.000000 4 N 2.444579 1.370112 2.275317 0.000000 5 C 3.820736 2.471839 2.808391 1.453334 0.000000 6 C 4.644147 3.386649 3.613563 2.488242 1.549739 7 C 6.077375 4.709468 4.683277 3.861343 2.583008 8 C 7.169876 5.895239 5.845381 5.111663 3.993527 9 O 8.325653 7.000908 6.875137 6.204260 4.977595 10 N 7.006035 5.915200 5.955571 5.229114 4.421007 11 C 4.791147 3.634665 4.098679 2.441608 1.519990 12 O 5.781793 4.554911 4.808050 3.513875 2.436391 13 O 4.838447 4.028513 4.811718 2.699922 2.385737 14 H 1.093774 2.145811 2.753013 3.144975 4.444728 15 H 1.094304 2.134990 2.685624 3.179700 4.460808 16 H 1.094784 2.204158 3.313853 2.562738 4.014971 17 H 2.579638 2.070054 3.170166 1.007660 2.117005 18 H 4.035108 2.541283 2.399379 2.058577 1.092022 19 H 4.327254 3.124535 3.177644 2.641279 2.127388 20 H 4.819332 3.810499 4.313633 2.736860 2.165232 21 H 6.222148 4.754696 4.456908 4.137977 2.817389 22 H 6.580493 5.230069 5.315466 4.203659 2.838036 23 H 7.892232 6.851851 6.863374 6.207285 5.428994 24 H 6.176289 5.198790 5.321646 4.591625 4.023355 25 H 5.685728 4.913393 5.663370 3.622345 3.218618 6 7 8 9 10 6 C 0.000000 7 C 1.535341 0.000000 8 C 2.625979 1.532419 0.000000 9 O 3.744650 2.397919 1.221361 0.000000 10 N 2.880323 2.476911 1.366730 2.265289 0.000000 11 C 2.526649 3.062609 4.491961 5.271693 5.147408 12 O 3.323741 3.348275 4.773375 5.314298 5.681579 13 O 3.118099 3.886652 5.105423 5.936898 5.539730 14 H 5.475072 6.832284 8.022281 9.139394 7.962223 15 H 5.012400 6.441323 7.372917 8.552089 7.045227 16 H 4.777422 6.275069 7.328224 8.500946 7.104617 17 H 2.955860 4.366580 5.531088 6.632925 5.555006 18 H 2.168196 2.799571 4.250855 5.127719 4.819117 19 H 1.097087 2.174241 2.908569 4.082766 2.813473 20 H 1.097704 2.180268 2.892195 4.017668 2.860136 21 H 2.170602 1.097124 2.118692 2.697022 3.135323 22 H 2.183730 1.095382 2.110392 2.598435 3.209006 23 H 3.887369 3.394078 2.041135 2.488668 1.008209 24 H 2.504274 2.674188 2.094917 3.178395 1.005388 25 H 3.926838 4.448797 5.627694 6.319008 6.177084 11 12 13 14 15 11 C 0.000000 12 O 1.205001 0.000000 13 O 1.376997 2.267458 0.000000 14 H 5.269955 6.134654 5.375872 0.000000 15 H 5.610883 6.622045 5.695854 1.763618 0.000000 16 H 4.769161 5.844893 4.502824 1.781849 1.780161 17 H 2.632537 3.793991 2.345566 3.310083 3.377232 18 H 2.120896 2.597122 3.273847 4.491112 4.627449 19 H 3.439214 4.255426 4.022162 5.213346 4.470845 20 H 2.773300 3.710386 2.857243 5.734621 5.190333 21 H 3.414510 3.479769 4.499315 6.870194 6.564262 22 H 2.728776 2.751475 3.505778 7.273876 7.083756 23 H 6.127746 6.622635 6.476694 8.869901 7.855631 24 H 4.932309 5.649340 5.231748 7.171091 6.153133 25 H 1.900997 2.309685 0.973179 6.132537 6.590886 16 17 18 19 20 16 H 0.000000 17 H 2.254298 0.000000 18 H 4.482897 2.939916 0.000000 19 H 4.606431 3.237947 2.465742 0.000000 20 H 4.709177 2.825219 3.063450 1.771769 0.000000 21 H 6.592775 4.830253 2.589835 2.514842 3.084834 22 H 6.679022 4.577554 3.137788 3.088495 2.560174 23 H 7.979700 6.505769 5.805159 3.756357 3.803559 24 H 6.255128 4.884273 4.501621 2.205848 2.391540 25 H 5.310872 3.250237 3.987924 4.899279 3.654621 21 22 23 24 25 21 H 0.000000 22 H 1.743772 0.000000 23 H 3.968520 4.045424 0.000000 24 H 3.354693 3.514716 1.730336 0.000000 25 H 5.045584 3.853045 7.077913 5.976182 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.898280 -1.417115 0.536291 2 6 0 2.669663 -1.010042 -0.262504 3 8 0 2.418558 -1.489383 -1.360463 4 7 0 1.856123 -0.087633 0.341251 5 6 0 0.632758 0.390195 -0.281035 6 6 0 -0.615146 -0.361981 0.246846 7 6 0 -1.918815 0.031623 -0.462235 8 6 0 -3.210292 -0.663386 -0.017984 9 8 0 -4.292986 -0.304944 -0.455040 10 7 0 -3.094026 -1.682563 0.885182 11 6 0 0.485457 1.889197 -0.076920 12 8 0 0.079557 2.684510 -0.886087 13 8 0 0.803904 2.239844 1.216045 14 1 0 4.797853 -1.139413 -0.020479 15 1 0 3.898392 -2.506830 0.636401 16 1 0 3.944924 -0.970731 1.534849 17 1 0 2.090352 0.278833 1.250216 18 1 0 0.728517 0.213775 -1.354449 19 1 0 -0.406250 -1.428030 0.093538 20 1 0 -0.694543 -0.190368 1.328142 21 1 0 -1.828781 -0.150804 -1.540332 22 1 0 -2.112431 1.105325 -0.364567 23 1 0 -3.933681 -2.175808 1.146284 24 1 0 -2.210063 -2.036501 1.207892 25 1 0 0.667343 3.200772 1.287074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0181799 0.4133607 0.3349419 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 810.2891110782 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.409731019 A.U. after 13 cycles Convg = 0.4507D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009177505 RMS 0.001042575 Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 3.46D-01 DXMaxT set to 9.78D-01 Eigenvalues --- 0.00091 0.00231 0.00247 0.01417 0.01516 Eigenvalues --- 0.01569 0.02156 0.02216 0.02591 0.02975 Eigenvalues --- 0.03251 0.03253 0.03382 0.03724 0.03952 Eigenvalues --- 0.04703 0.04731 0.05184 0.05245 0.05387 Eigenvalues --- 0.07112 0.07448 0.08087 0.08481 0.10510 Eigenvalues --- 0.12326 0.13473 0.15917 0.15997 0.16004 Eigenvalues --- 0.16024 0.16028 0.16088 0.17184 0.17917 Eigenvalues --- 0.19209 0.21922 0.22019 0.22273 0.23873 Eigenvalues --- 0.24996 0.25027 0.25172 0.25319 0.26913 Eigenvalues --- 0.27219 0.27527 0.33997 0.34257 0.34286 Eigenvalues --- 0.34376 0.34440 0.34519 0.34624 0.34722 Eigenvalues --- 0.37079 0.37898 0.39189 0.45737 0.60784 Eigenvalues --- 0.61045 0.61783 0.65838 0.70271 0.74848 Eigenvalues --- 0.93027 0.95060 0.96202 1.017121000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.941 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.78273 -0.78273 Cosine: 0.941 > 0.500 Length: 1.088 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.08567193 RMS(Int)= 0.00390944 Iteration 2 RMS(Cart)= 0.00468343 RMS(Int)= 0.00012299 Iteration 3 RMS(Cart)= 0.00001883 RMS(Int)= 0.00012243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012243 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87417 0.00006 -0.00092 -0.00111 -0.00202 2.87215 R2 2.06693 0.00044 -0.00027 0.00071 0.00044 2.06737 R3 2.06793 -0.00019 0.00023 -0.00039 -0.00016 2.06778 R4 2.06884 -0.00013 0.00007 -0.00020 -0.00014 2.06870 R5 2.31315 0.00037 0.00117 0.00120 0.00237 2.31552 R6 2.58914 0.00080 -0.00307 -0.00144 -0.00452 2.58462 R7 2.74640 0.00079 -0.00197 -0.00100 -0.00297 2.74343 R8 1.90420 0.00207 -0.00095 0.00109 0.00014 1.90434 R9 2.92858 0.00021 0.00399 0.00436 0.00835 2.93693 R10 2.87236 0.00125 -0.00359 -0.00081 -0.00440 2.86796 R11 2.06362 0.00007 0.00057 0.00079 0.00137 2.06499 R12 2.90137 -0.00057 0.00044 -0.00135 -0.00091 2.90046 R13 2.07319 -0.00008 -0.00012 -0.00030 -0.00042 2.07278 R14 2.07436 0.00003 0.00002 0.00026 0.00028 2.07464 R15 2.89585 -0.00007 -0.00121 -0.00198 -0.00319 2.89266 R16 2.07326 0.00022 0.00019 0.00070 0.00089 2.07415 R17 2.06997 -0.00020 -0.00091 -0.00119 -0.00210 2.06787 R18 2.30804 0.00049 0.00041 0.00066 0.00107 2.30911 R19 2.58274 0.00099 -0.00087 0.00028 -0.00059 2.58215 R20 1.90524 0.00182 -0.00080 0.00107 0.00027 1.90551 R21 1.89991 0.00182 -0.00054 0.00128 0.00074 1.90065 R22 2.27712 0.00096 -0.00041 0.00148 0.00107 2.27819 R23 2.60215 -0.00918 0.00514 -0.00679 -0.00165 2.60050 R24 1.83904 0.00232 -0.00198 0.00067 -0.00131 1.83773 A1 1.90612 -0.00052 -0.00006 -0.00322 -0.00328 1.90284 A2 1.89089 0.00042 0.00064 0.00300 0.00364 1.89452 A3 1.98703 -0.00001 -0.00034 -0.00014 -0.00049 1.98654 A4 1.87477 -0.00010 0.00021 -0.00055 -0.00034 1.87443 A5 1.90258 -0.00000 0.00045 -0.00128 -0.00083 1.90175 A6 1.89925 0.00022 -0.00087 0.00221 0.00134 1.90059 A7 2.13175 0.00054 -0.00053 0.00114 0.00058 2.13233 A8 2.01352 -0.00008 0.00154 0.00131 0.00281 2.01634 A9 2.13778 -0.00044 -0.00110 -0.00218 -0.00331 2.13448 A10 2.13233 -0.00177 -0.00242 -0.00707 -0.00954 2.12279 A11 2.09939 0.00069 0.00235 0.00330 0.00560 2.10499 A12 2.05142 0.00108 0.00016 0.00385 0.00396 2.05538 A13 1.95238 0.00002 0.00015 -0.00176 -0.00156 1.95082 A14 1.92657 0.00020 0.00812 0.00384 0.01192 1.93849 A15 1.86916 -0.00014 0.00247 0.00220 0.00457 1.87373 A16 1.93358 -0.00010 -0.00652 -0.00105 -0.00759 1.92599 A17 1.90395 -0.00015 -0.00596 -0.00583 -0.01179 1.89216 A18 1.87530 0.00017 0.00203 0.00275 0.00460 1.87990 A19 1.98448 0.00019 0.00323 0.00406 0.00727 1.99175 A20 1.84492 -0.00052 -0.00438 -0.00658 -0.01095 1.83396 A21 1.89431 0.00008 0.00008 0.00115 0.00118 1.89549 A22 1.92437 0.00029 -0.00071 0.00028 -0.00040 1.92396 A23 1.93204 -0.00016 0.00167 0.00090 0.00253 1.93458 A24 1.87899 0.00010 -0.00028 -0.00029 -0.00057 1.87842 A25 2.05493 0.00002 -0.00118 -0.00251 -0.00369 2.05125 A26 1.91933 -0.00000 -0.00155 -0.00031 -0.00186 1.91747 A27 1.93927 0.00002 0.00145 0.00065 0.00210 1.94137 A28 1.85316 0.00007 0.00080 0.00160 0.00239 1.85554 A29 1.84393 -0.00006 0.00113 0.00045 0.00158 1.84551 A30 1.83911 -0.00004 -0.00055 0.00047 -0.00009 1.83903 A31 2.10627 0.00052 -0.00014 0.00148 0.00135 2.10761 A32 2.04664 -0.00033 0.00084 -0.00083 0.00000 2.04664 A33 2.13026 -0.00019 -0.00072 -0.00061 -0.00134 2.12892 A34 2.05456 -0.00047 -0.00052 -0.00258 -0.00383 2.05073 A35 2.15247 0.00031 -0.00167 -0.00086 -0.00326 2.14921 A36 2.06790 0.00012 -0.00091 -0.00046 -0.00212 2.06578 A37 2.20603 -0.00120 -0.00102 -0.00745 -0.00853 2.19750 A38 1.93351 0.00177 0.00261 0.00881 0.01137 1.94487 A39 2.14166 -0.00051 -0.00228 -0.00135 -0.00369 2.13797 A40 1.86243 -0.00132 -0.00060 -0.00463 -0.00522 1.85721 D1 1.09884 -0.00034 0.00525 -0.00976 -0.00451 1.09433 D2 -2.05972 0.00040 -0.00539 0.00801 0.00262 -2.05710 D3 -0.93810 -0.00016 0.00468 -0.00902 -0.00434 -0.94244 D4 2.18652 0.00057 -0.00596 0.00876 0.00280 2.18932 D5 -3.05353 -0.00073 0.00555 -0.01389 -0.00834 -3.06188 D6 0.07109 0.00000 -0.00509 0.00388 -0.00121 0.06988 D7 -3.12521 -0.00090 0.00017 -0.02876 -0.02859 3.12939 D8 0.00674 -0.00079 0.00812 -0.01953 -0.01139 -0.00465 D9 -0.00065 -0.00015 -0.01051 -0.01088 -0.02140 -0.02205 D10 3.13130 -0.00004 -0.00256 -0.00165 -0.00421 3.12709 D11 1.70252 -0.00027 -0.05462 -0.05318 -0.10782 1.59470 D12 -2.41907 -0.00024 -0.05702 -0.05300 -0.11004 -2.52910 D13 -0.38273 -0.00001 -0.04899 -0.04642 -0.09539 -0.47812 D14 -1.42968 -0.00038 -0.06239 -0.06217 -0.12456 -1.55424 D15 0.73192 -0.00035 -0.06478 -0.06198 -0.12677 0.60514 D16 2.76826 -0.00012 -0.05675 -0.05541 -0.11213 2.65613 D17 -3.06185 0.00011 0.02189 0.02157 0.04346 -3.01839 D18 -0.94857 0.00023 0.01994 0.01983 0.03976 -0.90881 D19 1.06299 0.00013 0.01744 0.01672 0.03416 1.09715 D20 1.06368 -0.00009 0.01603 0.01864 0.03471 1.09839 D21 -3.10622 0.00003 0.01408 0.01690 0.03100 -3.07522 D22 -1.09466 -0.00008 0.01158 0.01379 0.02541 -1.06926 D23 -0.99721 -0.00015 0.02120 0.01947 0.04066 -0.95655 D24 1.11608 -0.00003 0.01925 0.01774 0.03695 1.15303 D25 3.12763 -0.00013 0.01676 0.01463 0.03136 -3.12419 D26 2.45048 -0.00042 0.09288 0.06323 0.15615 2.60663 D27 -0.75777 0.00064 0.07954 0.06341 0.14301 -0.61477 D28 -1.66029 -0.00032 0.09427 0.06296 0.15723 -1.50307 D29 1.41464 0.00074 0.08093 0.06315 0.14408 1.55872 D30 0.41796 -0.00045 0.08452 0.05697 0.14144 0.55940 D31 -2.79030 0.00060 0.07118 0.05716 0.12830 -2.66200 D32 3.13517 -0.00010 0.00874 0.00059 0.00932 -3.13870 D33 1.01045 -0.00020 0.00985 0.00057 0.01041 1.02086 D34 -1.01891 -0.00016 0.01061 -0.00020 0.01040 -1.00851 D35 1.06695 0.00023 0.01269 0.00611 0.01880 1.08575 D36 -1.05777 0.00013 0.01381 0.00609 0.01989 -1.03788 D37 -3.08714 0.00017 0.01457 0.00532 0.01989 -3.06725 D38 -1.01032 0.00002 0.01243 0.00573 0.01817 -0.99215 D39 -3.13504 -0.00008 0.01355 0.00571 0.01926 -3.11578 D40 1.11878 -0.00003 0.01431 0.00494 0.01926 1.13804 D41 3.02156 -0.00004 -0.02846 -0.02753 -0.05599 2.96557 D42 -0.11215 -0.00028 -0.02455 -0.03318 -0.05773 -0.16987 D43 -1.10326 0.00002 -0.03068 -0.02838 -0.05907 -1.16233 D44 2.04622 -0.00021 -0.02678 -0.03403 -0.06081 1.98541 D45 0.84432 -0.00002 -0.03050 -0.02700 -0.05750 0.78683 D46 -2.28938 -0.00026 -0.02659 -0.03265 -0.05923 -2.34861 D47 -3.08792 0.00022 0.01045 0.01459 0.02497 -3.06295 D48 -0.08638 -0.00014 -0.01997 -0.01842 -0.03833 -0.12471 D49 0.06168 -0.00003 0.01441 0.00885 0.02320 0.08488 D50 3.06322 -0.00038 -0.01601 -0.02416 -0.04010 3.02312 D51 -3.11582 -0.00033 0.01133 0.00782 0.01915 -3.09666 D52 -0.03799 0.00065 -0.00140 0.00770 0.00629 -0.03170 Item Value Threshold Converged? Maximum Force 0.009178 0.002500 NO RMS Force 0.001043 0.001667 YES Maximum Displacement 0.393124 0.010000 NO RMS Displacement 0.085733 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519877 0.000000 3 O 2.407231 1.225321 0.000000 4 N 2.443842 1.367721 2.272210 0.000000 5 C 3.814469 2.461851 2.791006 1.451760 0.000000 6 C 4.618045 3.325253 3.489348 2.489359 1.554157 7 C 6.042095 4.644914 4.546889 3.863461 2.592432 8 C 7.117732 5.807273 5.667083 5.106991 3.998140 9 O 8.280739 6.926353 6.720953 6.201810 4.983826 10 N 6.934524 5.798077 5.725748 5.219526 4.422988 11 C 4.813160 3.664637 4.142303 2.448452 1.517660 12 O 5.865065 4.641908 4.919460 3.550827 2.429558 13 O 4.793097 3.999787 4.799593 2.665442 2.392349 14 H 1.094006 2.142640 2.749007 3.141143 4.426702 15 H 1.094220 2.136681 2.690622 3.181639 4.462803 16 H 1.094711 2.202810 3.314332 2.563188 4.014718 17 H 2.585431 2.071161 3.170224 1.007735 2.118061 18 H 4.033569 2.551868 2.423594 2.061119 1.092745 19 H 4.255812 3.011127 2.981051 2.615128 2.122603 20 H 4.819727 3.766546 4.204955 2.754693 2.170095 21 H 6.165033 4.680389 4.314465 4.130597 2.830778 22 H 6.571261 5.193169 5.219140 4.217727 2.845223 23 H 7.815288 6.728609 6.619889 6.197877 5.431097 24 H 6.094970 5.063126 5.055457 4.584749 4.027627 25 H 5.675343 4.915596 5.683585 3.606611 3.219167 6 7 8 9 10 6 C 0.000000 7 C 1.534858 0.000000 8 C 2.621193 1.530731 0.000000 9 O 3.738676 2.397777 1.221927 0.000000 10 N 2.878064 2.475179 1.366416 2.264660 0.000000 11 C 2.521757 3.084243 4.501346 5.277996 5.156250 12 O 3.245060 3.257212 4.658864 5.188664 5.575468 13 O 3.205902 4.027400 5.255459 6.082728 5.695280 14 H 5.431600 6.772572 7.943486 9.068422 7.862565 15 H 4.977661 6.397246 7.301695 8.491234 6.941005 16 H 4.799483 6.291292 7.345155 8.517333 7.124511 17 H 3.012331 4.420314 5.592641 6.686139 5.632990 18 H 2.163870 2.783234 4.238336 5.122369 4.802446 19 H 1.096867 2.173358 2.910741 4.093381 2.803823 20 H 1.097853 2.181784 2.881738 3.993967 2.867504 21 H 2.169166 1.097593 2.119384 2.721145 3.113198 22 H 2.183969 1.094271 2.109347 2.581610 3.224863 23 H 3.885463 3.390442 2.038675 2.484525 1.008352 24 H 2.511552 2.671674 2.093167 3.176189 1.005780 25 H 3.980535 4.557754 5.743539 6.430849 6.299484 11 12 13 14 15 11 C 0.000000 12 O 1.205565 0.000000 13 O 1.376124 2.264884 0.000000 14 H 5.309727 6.255556 5.346796 0.000000 15 H 5.626090 6.693091 5.642202 1.763520 0.000000 16 H 4.773288 5.896621 4.440908 1.781449 1.780886 17 H 2.609312 3.791680 2.276300 3.315821 3.382873 18 H 2.122824 2.617796 3.259864 4.456907 4.657298 19 H 3.428982 4.197683 4.073804 5.110560 4.397881 20 H 2.756673 3.604260 2.969155 5.733912 5.162685 21 H 3.456916 3.448721 4.621458 6.775079 6.510356 22 H 2.755213 2.626499 3.678472 7.250656 7.061927 23 H 6.137270 6.511570 6.640484 8.761949 7.741108 24 H 4.954107 5.569144 5.399161 7.059097 6.030822 25 H 1.896208 2.300292 0.972487 6.153228 6.563587 16 17 18 19 20 16 H 0.000000 17 H 2.261201 0.000000 18 H 4.476633 2.928827 0.000000 19 H 4.597561 3.274534 2.465424 0.000000 20 H 4.766729 2.916814 3.061902 1.771339 0.000000 21 H 6.581410 4.862288 2.577333 2.505280 3.085224 22 H 6.712866 4.636899 3.107196 3.087360 2.570202 23 H 8.002274 6.588458 5.787635 3.748498 3.811408 24 H 6.282057 4.983011 4.475848 2.176274 2.443315 25 H 5.276927 3.198839 3.974106 4.928786 3.718223 21 22 23 24 25 21 H 0.000000 22 H 1.743205 0.000000 23 H 3.943343 4.059425 0.000000 24 H 3.307311 3.544735 1.729702 0.000000 25 H 5.150621 3.994606 7.209871 6.114690 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.875970 -1.448678 0.484556 2 6 0 2.604185 -1.065771 -0.254342 3 8 0 2.248541 -1.635190 -1.279374 4 7 0 1.878257 -0.052134 0.308001 5 6 0 0.649076 0.429736 -0.295755 6 6 0 -0.596089 -0.319868 0.254756 7 6 0 -1.905809 0.025004 -0.467384 8 6 0 -3.183114 -0.667004 0.015063 9 8 0 -4.279172 -0.306797 -0.387445 10 7 0 -3.041247 -1.688546 0.911398 11 6 0 0.494292 1.926458 -0.097872 12 8 0 -0.065123 2.684924 -0.849650 13 8 0 0.992358 2.326718 1.120914 14 1 0 4.735555 -1.267294 -0.167414 15 1 0 3.846168 -2.521929 0.695653 16 1 0 4.021604 -0.906435 1.424320 17 1 0 2.188283 0.390258 1.158709 18 1 0 0.718052 0.241828 -1.370010 19 1 0 -0.364812 -1.385128 0.132900 20 1 0 -0.678638 -0.118600 1.330841 21 1 0 -1.814486 -0.206766 -1.536333 22 1 0 -2.113686 1.098307 -0.420077 23 1 0 -3.872837 -2.192418 1.178502 24 1 0 -2.147839 -2.064945 1.179243 25 1 0 0.819672 3.281383 1.188172 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9989118 0.4243234 0.3355959 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 811.5633054466 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410116847 A.U. after 13 cycles Convg = 0.9434D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008886448 RMS 0.001026649 Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 4.96D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00054 0.00231 0.00244 0.01397 0.01512 Eigenvalues --- 0.01550 0.02155 0.02237 0.02447 0.03096 Eigenvalues --- 0.03253 0.03290 0.03357 0.03741 0.03960 Eigenvalues --- 0.04662 0.04751 0.04961 0.05238 0.05362 Eigenvalues --- 0.07026 0.07342 0.08067 0.08512 0.10483 Eigenvalues --- 0.12299 0.13466 0.15830 0.15954 0.16000 Eigenvalues --- 0.16005 0.16024 0.16088 0.16976 0.17955 Eigenvalues --- 0.19779 0.21947 0.22018 0.22241 0.23271 Eigenvalues --- 0.24779 0.25006 0.25036 0.25203 0.26983 Eigenvalues --- 0.27159 0.27454 0.33995 0.34264 0.34284 Eigenvalues --- 0.34370 0.34448 0.34520 0.34606 0.34701 Eigenvalues --- 0.37258 0.37805 0.39203 0.46108 0.60746 Eigenvalues --- 0.61036 0.61715 0.64701 0.69008 0.74246 Eigenvalues --- 0.77509 0.93108 0.95799 1.015001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.757 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.36639 -1.36639 Cosine: 0.757 > 0.500 Length: 1.641 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.15269782 RMS(Int)= 0.01865972 Iteration 2 RMS(Cart)= 0.03081755 RMS(Int)= 0.00081763 Iteration 3 RMS(Cart)= 0.00081347 RMS(Int)= 0.00053272 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00053272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87215 0.00050 -0.00276 0.00051 -0.00225 2.86990 R2 2.06737 0.00034 0.00060 0.00085 0.00145 2.06882 R3 2.06778 -0.00015 -0.00022 -0.00030 -0.00052 2.06726 R4 2.06870 -0.00009 -0.00019 -0.00026 -0.00045 2.06825 R5 2.31552 -0.00006 0.00324 0.00059 0.00383 2.31935 R6 2.58462 0.00152 -0.00617 0.00097 -0.00520 2.57942 R7 2.74343 0.00157 -0.00406 0.00324 -0.00082 2.74261 R8 1.90434 0.00179 0.00019 0.00225 0.00245 1.90679 R9 2.93693 -0.00033 0.01141 0.00101 0.01242 2.94935 R10 2.86796 0.00141 -0.00602 0.00251 -0.00350 2.86446 R11 2.06499 0.00005 0.00187 0.00093 0.00280 2.06779 R12 2.90046 -0.00058 -0.00125 -0.00296 -0.00421 2.89625 R13 2.07278 -0.00005 -0.00057 -0.00034 -0.00091 2.07187 R14 2.07464 -0.00006 0.00038 -0.00027 0.00011 2.07475 R15 2.89266 0.00060 -0.00436 0.00085 -0.00351 2.88915 R16 2.07415 0.00018 0.00121 0.00088 0.00209 2.07624 R17 2.06787 -0.00002 -0.00287 -0.00042 -0.00328 2.06459 R18 2.30911 -0.00004 0.00146 -0.00012 0.00134 2.31045 R19 2.58215 0.00182 -0.00081 0.00302 0.00221 2.58436 R20 1.90551 0.00181 0.00037 0.00282 0.00318 1.90869 R21 1.90065 0.00164 0.00101 0.00248 0.00350 1.90415 R22 2.27819 0.00119 0.00146 0.00269 0.00415 2.28234 R23 2.60050 -0.00889 -0.00225 -0.01481 -0.01706 2.58344 R24 1.83773 0.00305 -0.00179 0.00420 0.00242 1.84015 A1 1.90284 -0.00030 -0.00448 -0.00576 -0.01026 1.89258 A2 1.89452 0.00029 0.00497 0.00604 0.01100 1.90553 A3 1.98654 -0.00001 -0.00067 -0.00011 -0.00082 1.98572 A4 1.87443 -0.00012 -0.00046 -0.00159 -0.00202 1.87241 A5 1.90175 -0.00004 -0.00114 -0.00166 -0.00284 1.89890 A6 1.90059 0.00018 0.00183 0.00301 0.00479 1.90538 A7 2.13233 0.00053 0.00079 0.00220 0.00298 2.13530 A8 2.01634 -0.00013 0.00384 0.00098 0.00481 2.02115 A9 2.13448 -0.00040 -0.00452 -0.00322 -0.00775 2.12672 A10 2.12279 -0.00098 -0.01304 -0.00598 -0.01915 2.10364 A11 2.10499 0.00028 0.00765 0.00159 0.00910 2.11409 A12 2.05538 0.00070 0.00541 0.00439 0.00967 2.06505 A13 1.95082 -0.00016 -0.00213 -0.00201 -0.00409 1.94673 A14 1.93849 -0.00032 0.01629 -0.00187 0.01434 1.95283 A15 1.87373 0.00016 0.00625 0.00476 0.01076 1.88449 A16 1.92599 0.00060 -0.01037 0.00623 -0.00415 1.92184 A17 1.89216 -0.00019 -0.01611 -0.00586 -0.02196 1.87020 A18 1.87990 -0.00010 0.00629 -0.00144 0.00447 1.88437 A19 1.99175 -0.00022 0.00993 -0.00074 0.00914 2.00089 A20 1.83396 -0.00036 -0.01497 -0.00796 -0.02290 1.81106 A21 1.89549 0.00020 0.00161 0.00204 0.00352 1.89900 A22 1.92396 0.00040 -0.00055 0.00390 0.00342 1.92738 A23 1.93458 -0.00006 0.00346 0.00077 0.00412 1.93869 A24 1.87842 0.00004 -0.00078 0.00174 0.00092 1.87934 A25 2.05125 0.00017 -0.00504 -0.00047 -0.00551 2.04573 A26 1.91747 -0.00001 -0.00255 -0.00004 -0.00259 1.91488 A27 1.94137 -0.00016 0.00287 -0.00292 -0.00005 1.94132 A28 1.85554 -0.00003 0.00326 0.00100 0.00425 1.85979 A29 1.84551 -0.00002 0.00216 0.00138 0.00354 1.84905 A30 1.83903 0.00004 -0.00012 0.00145 0.00132 1.84035 A31 2.10761 0.00044 0.00184 0.00252 0.00436 2.11197 A32 2.04664 -0.00026 0.00000 -0.00048 -0.00048 2.04616 A33 2.12892 -0.00018 -0.00183 -0.00205 -0.00388 2.12504 A34 2.05073 -0.00034 -0.00523 -0.00416 -0.01259 2.03814 A35 2.14921 0.00022 -0.00446 -0.00185 -0.00949 2.13972 A36 2.06578 0.00005 -0.00290 -0.00173 -0.00799 2.05778 A37 2.19750 -0.00101 -0.01166 -0.00859 -0.02031 2.17718 A38 1.94487 0.00118 0.01553 0.01139 0.02685 1.97172 A39 2.13797 -0.00008 -0.00505 -0.00047 -0.00558 2.13238 A40 1.85721 -0.00064 -0.00714 -0.00205 -0.00919 1.84802 D1 1.09433 -0.00023 -0.00617 0.00212 -0.00409 1.09024 D2 -2.05710 0.00026 0.00358 -0.00216 0.00140 -2.05570 D3 -0.94244 -0.00008 -0.00593 0.00383 -0.00208 -0.94452 D4 2.18932 0.00041 0.00382 -0.00045 0.00341 2.19274 D5 -3.06188 -0.00051 -0.01140 -0.00431 -0.01572 -3.07760 D6 0.06988 -0.00002 -0.00165 -0.00859 -0.01023 0.05965 D7 3.12939 -0.00051 -0.03906 -0.01607 -0.05512 3.07427 D8 -0.00465 -0.00054 -0.01556 -0.01617 -0.03170 -0.03635 D9 -0.02205 -0.00001 -0.02925 -0.02032 -0.04959 -0.07164 D10 3.12709 -0.00004 -0.00575 -0.02042 -0.02617 3.10092 D11 1.59470 -0.00052 -0.14732 -0.08130 -0.22867 1.36603 D12 -2.52910 -0.00010 -0.15035 -0.07605 -0.22648 -2.75558 D13 -0.47812 -0.00029 -0.13034 -0.07598 -0.20623 -0.68434 D14 -1.55424 -0.00049 -0.17020 -0.08122 -0.25144 -1.80568 D15 0.60514 -0.00007 -0.17322 -0.07597 -0.24925 0.35589 D16 2.65613 -0.00027 -0.15321 -0.07589 -0.22900 2.42714 D17 -3.01839 -0.00013 0.05939 -0.01523 0.04416 -2.97423 D18 -0.90881 -0.00000 0.05432 -0.01625 0.03801 -0.87080 D19 1.09715 -0.00004 0.04668 -0.01728 0.02936 1.12652 D20 1.09839 -0.00004 0.04742 -0.01593 0.03159 1.12998 D21 -3.07522 0.00009 0.04236 -0.01695 0.02544 -3.04978 D22 -1.06926 0.00005 0.03472 -0.01798 0.01679 -1.05246 D23 -0.95655 -0.00014 0.05556 -0.01426 0.04130 -0.91525 D24 1.15303 -0.00002 0.05049 -0.01529 0.03515 1.18818 D25 -3.12419 -0.00006 0.04285 -0.01632 0.02650 -3.09769 D26 2.60663 -0.00065 0.21336 0.03491 0.24835 2.85497 D27 -0.61477 0.00063 0.19540 0.06757 0.26302 -0.35174 D28 -1.50307 -0.00066 0.21483 0.03548 0.25033 -1.25273 D29 1.55872 0.00062 0.19688 0.06814 0.26501 1.82374 D30 0.55940 -0.00061 0.19327 0.03106 0.22426 0.78366 D31 -2.66200 0.00066 0.17531 0.06372 0.23894 -2.42305 D32 -3.13870 -0.00010 0.01273 -0.00964 0.00307 -3.13562 D33 1.02086 -0.00018 0.01422 -0.01061 0.00358 1.02445 D34 -1.00851 -0.00013 0.01422 -0.01062 0.00358 -1.00493 D35 1.08575 0.00021 0.02569 -0.00174 0.02396 1.10971 D36 -1.03788 0.00014 0.02718 -0.00270 0.02447 -1.01341 D37 -3.06725 0.00018 0.02718 -0.00272 0.02446 -3.04279 D38 -0.99215 -0.00005 0.02483 -0.00689 0.01797 -0.97418 D39 -3.11578 -0.00013 0.02632 -0.00785 0.01848 -3.09730 D40 1.13804 -0.00008 0.02631 -0.00786 0.01847 1.15651 D41 2.96557 -0.00015 -0.07650 -0.04738 -0.12387 2.84170 D42 -0.16987 -0.00032 -0.07888 -0.04611 -0.12498 -0.29485 D43 -1.16233 -0.00007 -0.08071 -0.04694 -0.12767 -1.29000 D44 1.98541 -0.00024 -0.08309 -0.04568 -0.12878 1.85664 D45 0.78683 -0.00004 -0.07856 -0.04430 -0.12285 0.66397 D46 -2.34861 -0.00021 -0.08094 -0.04304 -0.12396 -2.47258 D47 -3.06295 0.00020 0.03412 0.01539 0.04904 -3.01391 D48 -0.12471 -0.00019 -0.05238 -0.02931 -0.08122 -0.20593 D49 0.08488 0.00003 0.03170 0.01666 0.04789 0.13277 D50 3.02312 -0.00037 -0.05480 -0.02805 -0.08237 2.94074 D51 -3.09666 -0.00054 0.02617 -0.01014 0.01599 -3.08068 D52 -0.03170 0.00063 0.00859 0.02076 0.02940 -0.00230 Item Value Threshold Converged? Maximum Force 0.008886 0.002500 NO RMS Force 0.001027 0.001667 YES Maximum Displacement 0.833879 0.010000 NO RMS Displacement 0.176613 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518686 0.000000 3 O 2.409818 1.227349 0.000000 4 N 2.444218 1.364971 2.266659 0.000000 5 C 3.805087 2.445843 2.758971 1.451326 0.000000 6 C 4.554585 3.190893 3.210729 2.491083 1.560731 7 C 5.969528 4.520500 4.278844 3.865075 2.603763 8 C 7.007050 5.629219 5.293970 5.099067 4.003433 9 O 8.186037 6.778612 6.412044 6.192910 4.987872 10 N 6.778158 5.550771 5.211638 5.211207 4.431442 11 C 4.853099 3.710507 4.203188 2.458522 1.515807 12 O 5.974576 4.751070 5.057278 3.591448 2.417236 13 O 4.759593 3.978256 4.792990 2.631647 2.405017 14 H 1.094774 2.134615 2.741609 3.134583 4.392305 15 H 1.093945 2.143521 2.703978 3.188890 4.471909 16 H 1.094472 2.200995 3.316255 2.564985 4.015737 17 H 2.597240 2.074922 3.170974 1.009030 2.124586 18 H 4.040599 2.594490 2.514916 2.069720 1.094225 19 H 4.118801 2.785730 2.550215 2.578322 2.110051 20 H 4.776287 3.632041 3.914060 2.772489 2.178530 21 H 6.073715 4.563749 4.081642 4.120649 2.842621 22 H 6.537937 5.115401 5.032540 4.231760 2.855108 23 H 7.653062 6.474009 6.082974 6.194022 5.441174 24 H 5.927496 4.783157 4.449505 4.598829 4.052622 25 H 5.690488 4.934515 5.719092 3.595290 3.222684 6 7 8 9 10 6 C 0.000000 7 C 1.532631 0.000000 8 C 2.613313 1.528871 0.000000 9 O 3.723184 2.399617 1.222637 0.000000 10 N 2.884294 2.474176 1.367586 2.263879 0.000000 11 C 2.522026 3.111021 4.518232 5.274900 5.196595 12 O 3.120112 3.116489 4.485065 4.987287 5.430469 13 O 3.367938 4.228145 5.494636 6.288116 5.993133 14 H 5.317589 6.633841 7.754301 8.902906 7.610835 15 H 4.908824 6.327181 7.174892 8.385124 6.743170 16 H 4.837717 6.315712 7.374575 8.541246 7.167387 17 H 3.124386 4.514536 5.711716 6.779360 5.802987 18 H 2.154212 2.760630 4.216740 5.119636 4.764619 19 H 1.096387 2.173517 2.914912 4.111878 2.787105 20 H 1.097910 2.182828 2.869170 3.943721 2.911438 21 H 2.166142 1.098700 2.121795 2.775875 3.065978 22 H 2.180651 1.092533 2.109193 2.552151 3.257681 23 H 3.893866 3.384480 2.033488 2.473289 1.010037 24 H 2.553217 2.668726 2.090543 3.170712 1.007632 25 H 4.090317 4.713763 5.934841 6.584625 6.554531 11 12 13 14 15 11 C 0.000000 12 O 1.207761 0.000000 13 O 1.367096 2.255258 0.000000 14 H 5.387750 6.434427 5.350274 0.000000 15 H 5.646435 6.771075 5.585487 1.762609 0.000000 16 H 4.787007 5.962775 4.386541 1.780069 1.783510 17 H 2.578888 3.781165 2.201426 3.330515 3.392661 18 H 2.125616 2.657977 3.215165 4.400637 4.730463 19 H 3.415806 4.098147 4.182707 4.884064 4.279926 20 H 2.752067 3.440370 3.207920 5.674082 5.066361 21 H 3.496450 3.386989 4.764357 6.588747 6.455691 22 H 2.789009 2.447610 3.905487 7.180015 7.017702 23 H 6.179220 6.357848 6.956342 8.493730 7.531319 24 H 5.036042 5.477389 5.751559 6.777648 5.812147 25 H 1.883046 2.278388 0.973767 6.234677 6.536944 16 17 18 19 20 16 H 0.000000 17 H 2.274007 0.000000 18 H 4.459675 2.900238 0.000000 19 H 4.592253 3.361034 2.448285 0.000000 20 H 4.854868 3.090658 3.057838 1.771594 0.000000 21 H 6.564358 4.913554 2.554702 2.495368 3.085084 22 H 6.755488 4.726959 3.075011 3.084753 2.577504 23 H 8.056914 6.772597 5.748060 3.740101 3.858116 24 H 6.355488 5.213742 4.418158 2.139108 2.599067 25 H 5.261919 3.145110 3.934595 5.001722 3.882877 21 22 23 24 25 21 H 0.000000 22 H 1.743582 0.000000 23 H 3.889336 4.085307 0.000000 24 H 3.202404 3.600992 1.728592 0.000000 25 H 5.266983 4.179980 7.484916 6.430327 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.804904 -1.562608 -0.374413 2 6 0 -2.462655 -1.177018 0.222323 3 8 0 -1.893108 -1.869942 1.060093 4 7 0 -1.922241 -0.010063 -0.235185 5 6 0 -0.683967 0.498628 0.325401 6 6 0 0.556573 -0.256762 -0.245851 7 6 0 1.878871 0.059436 0.461612 8 6 0 3.134238 -0.642907 -0.056282 9 8 0 4.249452 -0.229830 0.227453 10 7 0 2.954167 -1.741895 -0.850064 11 6 0 -0.533778 1.990480 0.102937 12 8 0 0.241329 2.700499 0.697723 13 8 0 -1.318656 2.460087 -0.913128 14 1 0 -4.546648 -1.589679 0.430332 15 1 0 -3.737301 -2.573024 -0.788184 16 1 0 -4.154484 -0.877889 -1.153401 17 1 0 -2.383187 0.533503 -0.949473 18 1 0 -0.702769 0.318495 1.404533 19 1 0 0.298548 -1.314872 -0.119795 20 1 0 0.627457 -0.056920 -1.323091 21 1 0 1.797581 -0.190844 1.528332 22 1 0 2.098696 1.129149 0.429685 23 1 0 3.781554 -2.267025 -1.094691 24 1 0 2.060057 -2.194253 -0.956190 25 1 0 -1.101375 3.405058 -1.002805 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9715705 0.4492171 0.3358431 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.8196117100 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410431028 A.U. after 15 cycles Convg = 0.9821D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004165213 RMS 0.000843441 Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.05D-01 RLast= 9.13D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00117 0.00231 0.00270 0.01279 0.01516 Eigenvalues --- 0.01562 0.02151 0.02239 0.02582 0.03098 Eigenvalues --- 0.03243 0.03286 0.03500 0.03772 0.03966 Eigenvalues --- 0.04381 0.04726 0.04750 0.05256 0.05506 Eigenvalues --- 0.07023 0.07350 0.08069 0.08612 0.10428 Eigenvalues --- 0.12336 0.13438 0.15761 0.15948 0.16000 Eigenvalues --- 0.16004 0.16031 0.16099 0.16882 0.17980 Eigenvalues --- 0.19701 0.21976 0.22072 0.22751 0.23954 Eigenvalues --- 0.24631 0.25014 0.25200 0.25287 0.27079 Eigenvalues --- 0.27190 0.27429 0.34003 0.34266 0.34303 Eigenvalues --- 0.34364 0.34448 0.34517 0.34596 0.34693 Eigenvalues --- 0.37084 0.37797 0.39216 0.46071 0.60048 Eigenvalues --- 0.60994 0.61292 0.62221 0.67401 0.71993 Eigenvalues --- 0.75293 0.93108 0.95816 1.014731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.574 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04707669 RMS(Int)= 0.00157432 Iteration 2 RMS(Cart)= 0.00167481 RMS(Int)= 0.00003564 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00003561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003561 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.86990 0.00080 0.00000 0.00155 0.00155 2.87145 R2 2.06882 0.00007 0.00000 0.00035 0.00035 2.06918 R3 2.06726 -0.00008 0.00000 -0.00018 -0.00018 2.06708 R4 2.06825 -0.00001 0.00000 -0.00016 -0.00016 2.06810 R5 2.31935 -0.00042 0.00000 -0.00136 -0.00136 2.31799 R6 2.57942 0.00229 0.00000 0.00477 0.00477 2.58420 R7 2.74261 0.00278 0.00000 0.00534 0.00534 2.74795 R8 1.90679 0.00022 0.00000 0.00146 0.00146 1.90825 R9 2.94935 -0.00082 0.00000 -0.00550 -0.00550 2.94385 R10 2.86446 0.00136 0.00000 0.00634 0.00634 2.87079 R11 2.06779 0.00040 0.00000 0.00020 0.00020 2.06799 R12 2.89625 -0.00003 0.00000 -0.00047 -0.00047 2.89578 R13 2.07187 -0.00055 0.00000 -0.00101 -0.00101 2.07087 R14 2.07475 -0.00028 0.00000 -0.00047 -0.00047 2.07428 R15 2.88915 0.00082 0.00000 0.00184 0.00184 2.89099 R16 2.07624 0.00015 0.00000 0.00003 0.00003 2.07627 R17 2.06459 0.00007 0.00000 0.00100 0.00100 2.06559 R18 2.31045 -0.00067 0.00000 -0.00066 -0.00066 2.30979 R19 2.58436 0.00234 0.00000 0.00224 0.00224 2.58660 R20 1.90869 0.00068 0.00000 0.00153 0.00153 1.91022 R21 1.90415 0.00065 0.00000 0.00137 0.00137 1.90552 R22 2.28234 0.00084 0.00000 0.00060 0.00060 2.28294 R23 2.58344 -0.00417 0.00000 -0.00847 -0.00847 2.57497 R24 1.84015 0.00213 0.00000 0.00321 0.00321 1.84337 A1 1.89258 0.00059 0.00000 -0.00021 -0.00021 1.89237 A2 1.90553 -0.00054 0.00000 -0.00062 -0.00062 1.90490 A3 1.98572 0.00006 0.00000 0.00067 0.00067 1.98639 A4 1.87241 -0.00003 0.00000 -0.00042 -0.00042 1.87199 A5 1.89890 -0.00019 0.00000 -0.00033 -0.00033 1.89857 A6 1.90538 0.00010 0.00000 0.00085 0.00085 1.90623 A7 2.13530 -0.00049 0.00000 -0.00095 -0.00098 2.13432 A8 2.02115 -0.00034 0.00000 -0.00249 -0.00252 2.01863 A9 2.12672 0.00084 0.00000 0.00349 0.00346 2.13019 A10 2.10364 0.00236 0.00000 0.00777 0.00776 2.11140 A11 2.11409 -0.00134 0.00000 -0.00556 -0.00557 2.10853 A12 2.06505 -0.00102 0.00000 -0.00203 -0.00203 2.06302 A13 1.94673 -0.00036 0.00000 0.00114 0.00119 1.94793 A14 1.95283 -0.00165 0.00000 -0.01377 -0.01380 1.93903 A15 1.88449 0.00057 0.00000 -0.00362 -0.00371 1.88077 A16 1.92184 0.00208 0.00000 0.01213 0.01213 1.93397 A17 1.87020 0.00015 0.00000 0.01091 0.01091 1.88111 A18 1.88437 -0.00076 0.00000 -0.00634 -0.00649 1.87788 A19 2.00089 -0.00025 0.00000 -0.00446 -0.00446 1.99643 A20 1.81106 0.00034 0.00000 0.00657 0.00657 1.81763 A21 1.89900 0.00009 0.00000 0.00017 0.00015 1.89915 A22 1.92738 -0.00014 0.00000 -0.00010 -0.00009 1.92730 A23 1.93869 -0.00002 0.00000 -0.00249 -0.00250 1.93619 A24 1.87934 0.00002 0.00000 0.00118 0.00117 1.88051 A25 2.04573 -0.00081 0.00000 -0.00102 -0.00102 2.04471 A26 1.91488 0.00020 0.00000 0.00220 0.00220 1.91708 A27 1.94132 0.00026 0.00000 -0.00038 -0.00039 1.94094 A28 1.85979 0.00021 0.00000 -0.00122 -0.00122 1.85857 A29 1.84905 0.00021 0.00000 -0.00079 -0.00079 1.84826 A30 1.84035 0.00001 0.00000 0.00136 0.00136 1.84171 A31 2.11197 0.00041 0.00000 0.00146 0.00146 2.11344 A32 2.04616 -0.00087 0.00000 -0.00291 -0.00291 2.04324 A33 2.12504 0.00047 0.00000 0.00146 0.00146 2.12650 A34 2.03814 0.00015 0.00000 0.00199 0.00190 2.04004 A35 2.13972 -0.00028 0.00000 0.00232 0.00223 2.14195 A36 2.05778 0.00004 0.00000 0.00288 0.00278 2.06057 A37 2.17718 0.00071 0.00000 0.00404 0.00389 2.18108 A38 1.97172 -0.00130 0.00000 -0.00462 -0.00477 1.96695 A39 2.13238 0.00065 0.00000 0.00241 0.00226 2.13464 A40 1.84802 0.00069 0.00000 0.00070 0.00070 1.84872 D1 1.09024 -0.00040 0.00000 -0.00699 -0.00698 1.08326 D2 -2.05570 0.00025 0.00000 0.00729 0.00728 -2.04842 D3 -0.94452 -0.00040 0.00000 -0.00602 -0.00602 -0.95053 D4 2.19274 0.00026 0.00000 0.00825 0.00824 2.20098 D5 -3.07760 -0.00018 0.00000 -0.00712 -0.00711 -3.08471 D6 0.05965 0.00048 0.00000 0.00715 0.00714 0.06680 D7 3.07427 0.00040 0.00000 0.00796 0.00794 3.08221 D8 -0.03635 0.00038 0.00000 0.00110 0.00110 -0.03526 D9 -0.07164 0.00105 0.00000 0.02214 0.02215 -0.04949 D10 3.10092 0.00103 0.00000 0.01529 0.01530 3.11623 D11 1.36603 -0.00015 0.00000 0.06405 0.06404 1.43007 D12 -2.75558 0.00106 0.00000 0.07054 0.07052 -2.68507 D13 -0.68434 -0.00048 0.00000 0.05234 0.05235 -0.63199 D14 -1.80568 -0.00014 0.00000 0.07064 0.07064 -1.73503 D15 0.35589 0.00108 0.00000 0.07713 0.07712 0.43301 D16 2.42714 -0.00047 0.00000 0.05894 0.05896 2.48609 D17 -2.97423 -0.00040 0.00000 0.00658 0.00659 -2.96764 D18 -0.87080 -0.00049 0.00000 0.00844 0.00844 -0.86236 D19 1.12652 -0.00027 0.00000 0.01304 0.01304 1.13956 D20 1.12998 0.00047 0.00000 0.01465 0.01468 1.14466 D21 -3.04978 0.00038 0.00000 0.01651 0.01653 -3.03325 D22 -1.05246 0.00060 0.00000 0.02111 0.02114 -1.03133 D23 -0.91525 0.00018 0.00000 0.00950 0.00947 -0.90578 D24 1.18818 0.00009 0.00000 0.01135 0.01132 1.19950 D25 -3.09769 0.00031 0.00000 0.01595 0.01593 -3.08176 D26 2.85497 -0.00103 0.00000 -0.11344 -0.11339 2.74158 D27 -0.35174 0.00005 0.00000 -0.08213 -0.08207 -0.43382 D28 -1.25273 -0.00115 0.00000 -0.11292 -0.11293 -1.36566 D29 1.82374 -0.00007 0.00000 -0.08161 -0.08161 1.74213 D30 0.78366 -0.00027 0.00000 -0.09686 -0.09692 0.68675 D31 -2.42305 0.00081 0.00000 -0.06555 -0.06559 -2.48865 D32 -3.13562 0.00001 0.00000 -0.01915 -0.01916 3.12841 D33 1.02445 0.00015 0.00000 -0.01858 -0.01858 1.00587 D34 -1.00493 -0.00013 0.00000 -0.02136 -0.02136 -1.02629 D35 1.10971 -0.00016 0.00000 -0.02458 -0.02458 1.08513 D36 -1.01341 -0.00001 0.00000 -0.02400 -0.02400 -1.03741 D37 -3.04279 -0.00029 0.00000 -0.02679 -0.02679 -3.06958 D38 -0.97418 -0.00008 0.00000 -0.02439 -0.02438 -0.99857 D39 -3.09730 0.00007 0.00000 -0.02381 -0.02381 -3.12111 D40 1.15651 -0.00021 0.00000 -0.02660 -0.02659 1.12992 D41 2.84170 -0.00015 0.00000 0.01848 0.01848 2.86018 D42 -0.29485 -0.00026 0.00000 0.01776 0.01776 -0.27710 D43 -1.29000 -0.00028 0.00000 0.01969 0.01969 -1.27030 D44 1.85664 -0.00039 0.00000 0.01897 0.01897 1.87561 D45 0.66397 -0.00009 0.00000 0.02036 0.02036 0.68434 D46 -2.47258 -0.00021 0.00000 0.01964 0.01964 -2.45294 D47 -3.01391 0.00018 0.00000 -0.00930 -0.00931 -3.02322 D48 -0.20593 -0.00013 0.00000 0.01567 0.01568 -0.19025 D49 0.13277 0.00006 0.00000 -0.01003 -0.01004 0.12273 D50 2.94074 -0.00025 0.00000 0.01494 0.01495 2.95570 D51 -3.08068 -0.00086 0.00000 -0.02484 -0.02483 -3.10550 D52 -0.00230 0.00020 0.00000 0.00563 0.00562 0.00331 Item Value Threshold Converged? Maximum Force 0.004165 0.002500 NO RMS Force 0.000843 0.001667 YES Maximum Displacement 0.254862 0.010000 NO RMS Displacement 0.047027 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519507 0.000000 3 O 2.409309 1.226628 0.000000 4 N 2.445093 1.367497 2.270456 0.000000 5 C 3.812353 2.455898 2.775131 1.454153 0.000000 6 C 4.580799 3.233848 3.301387 2.491943 1.557819 7 C 5.990013 4.550903 4.349868 3.863124 2.597365 8 C 7.034364 5.668322 5.385964 5.097966 3.998380 9 O 8.211099 6.812876 6.489873 6.194939 4.986086 10 N 6.808766 5.597107 5.329607 5.202997 4.420703 11 C 4.835407 3.699006 4.193953 2.452105 1.519159 12 O 5.930786 4.718374 5.024914 3.574189 2.422987 13 O 4.751894 3.975418 4.790686 2.631087 2.400441 14 H 1.094961 2.135312 2.738555 3.133082 4.400634 15 H 1.093850 2.143714 2.704767 3.192356 4.480266 16 H 1.094389 2.202122 3.316225 2.565027 4.018891 17 H 2.592109 2.074684 3.172599 1.009803 2.126537 18 H 4.042735 2.588018 2.494590 2.069529 1.094332 19 H 4.158327 2.846915 2.685324 2.581116 2.112325 20 H 4.813983 3.690003 4.023672 2.778904 2.175898 21 H 6.087730 4.580962 4.129480 4.112551 2.829499 22 H 6.556986 5.143812 5.090618 4.236572 2.857225 23 H 7.683483 6.520282 6.203251 6.185020 5.431171 24 H 5.955029 4.829988 4.583255 4.579433 4.033647 25 H 5.664458 4.919376 5.705156 3.588830 3.222483 6 7 8 9 10 6 C 0.000000 7 C 1.532381 0.000000 8 C 2.613115 1.529846 0.000000 9 O 3.725383 2.401176 1.222286 0.000000 10 N 2.877844 2.473821 1.368769 2.265543 0.000000 11 C 2.532993 3.127294 4.541978 5.307939 5.210558 12 O 3.187166 3.209628 4.600177 5.117498 5.533855 13 O 3.328138 4.195161 5.459420 6.266103 5.940439 14 H 5.354898 6.667493 7.799135 8.942944 7.665438 15 H 4.943988 6.353290 7.211514 8.418228 6.787797 16 H 4.834625 6.312262 7.369240 8.538769 7.152606 17 H 3.096189 4.493385 5.684568 6.761152 5.757508 18 H 2.159973 2.759156 4.213121 5.114812 4.759348 19 H 1.095855 2.172835 2.903502 4.100566 2.766498 20 H 1.097661 2.180618 2.876033 3.954028 2.914661 21 H 2.167547 1.098716 2.121730 2.769080 3.072510 22 H 2.180552 1.093061 2.109813 2.559160 3.253037 23 H 3.888086 3.386539 2.036349 2.477319 1.010845 24 H 2.538151 2.668021 2.093465 3.174288 1.008356 25 H 4.076288 4.708803 5.936010 6.602089 6.539404 11 12 13 14 15 11 C 0.000000 12 O 1.208079 0.000000 13 O 1.362616 2.252936 0.000000 14 H 5.350506 6.354524 5.324937 0.000000 15 H 5.643494 6.751159 5.591401 1.762408 0.000000 16 H 4.771201 5.924895 4.380511 1.779943 1.783904 17 H 2.579255 3.773469 2.208351 3.321309 3.392006 18 H 2.123788 2.633311 3.224246 4.412305 4.720982 19 H 3.426444 4.153883 4.147437 4.950280 4.320020 20 H 2.754995 3.511897 3.142083 5.713064 5.129280 21 H 3.500367 3.440495 4.737262 6.622121 6.466237 22 H 2.814568 2.569148 3.879292 7.204021 7.045219 23 H 6.195812 6.469101 6.903284 8.551253 7.575887 24 H 5.033710 5.555563 5.680583 6.835191 5.854873 25 H 1.880856 2.277413 0.975468 6.177611 6.533092 16 17 18 19 20 16 H 0.000000 17 H 2.267591 0.000000 18 H 4.467639 2.911979 0.000000 19 H 4.592507 3.329085 2.464954 0.000000 20 H 4.853433 3.053338 3.061268 1.771723 0.000000 21 H 6.561262 4.895213 2.544922 2.505441 3.084853 22 H 6.755742 4.716775 3.082903 3.085102 2.565201 23 H 8.038894 6.724649 5.743497 3.718764 3.861232 24 H 6.329068 5.149504 4.412748 2.114722 2.586747 25 H 5.238625 3.145590 3.938418 4.987476 3.850472 21 22 23 24 25 21 H 0.000000 22 H 1.744917 0.000000 23 H 3.898958 4.083470 0.000000 24 H 3.217949 3.592056 1.731354 0.000000 25 H 5.258812 4.182329 7.471691 6.392941 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.804577 -1.564675 -0.395136 2 6 0 -2.476240 -1.176292 0.232224 3 8 0 -1.958129 -1.833464 1.129053 4 7 0 -1.899496 -0.038003 -0.259419 5 6 0 -0.664739 0.480284 0.307429 6 6 0 0.583008 -0.254564 -0.266961 7 6 0 1.895491 0.068304 0.455074 8 6 0 3.159121 -0.633228 -0.046445 9 8 0 4.270413 -0.229191 0.263016 10 7 0 2.986711 -1.723247 -0.856174 11 6 0 -0.552854 1.980352 0.095006 12 8 0 0.122478 2.725876 0.764017 13 8 0 -1.273623 2.414851 -0.976639 14 1 0 -4.575806 -1.535562 0.381587 15 1 0 -3.743925 -2.596304 -0.753702 16 1 0 -4.110638 -0.913954 -1.220106 17 1 0 -2.331583 0.476758 -1.013092 18 1 0 -0.691339 0.300066 1.386491 19 1 0 0.339816 -1.317839 -0.161120 20 1 0 0.660928 -0.034342 -1.339477 21 1 0 1.804585 -0.178100 1.521938 22 1 0 2.113285 1.138861 0.419644 23 1 0 3.815994 -2.247329 -1.099970 24 1 0 2.089896 -2.162858 -0.994911 25 1 0 -1.106094 3.373678 -1.040858 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9691620 0.4426485 0.3349241 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.1123406461 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410678265 A.U. after 12 cycles Convg = 0.9749D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001410676 RMS 0.000388425 Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.70D-01 RLast= 3.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00125 0.00235 0.00347 0.01169 0.01512 Eigenvalues --- 0.01554 0.02160 0.02216 0.02427 0.03093 Eigenvalues --- 0.03240 0.03276 0.03375 0.03779 0.03949 Eigenvalues --- 0.04668 0.04734 0.05075 0.05260 0.05485 Eigenvalues --- 0.06968 0.07322 0.08073 0.08558 0.10424 Eigenvalues --- 0.12307 0.13428 0.15791 0.15952 0.15994 Eigenvalues --- 0.16004 0.16037 0.16072 0.17010 0.18175 Eigenvalues --- 0.19312 0.21812 0.22058 0.22596 0.24296 Eigenvalues --- 0.24688 0.25017 0.25145 0.25775 0.26921 Eigenvalues --- 0.27178 0.27745 0.34035 0.34237 0.34298 Eigenvalues --- 0.34362 0.34469 0.34514 0.34596 0.34692 Eigenvalues --- 0.36638 0.37878 0.39198 0.44767 0.59146 Eigenvalues --- 0.61000 0.61127 0.62219 0.66450 0.70954 Eigenvalues --- 0.75221 0.93106 0.95669 1.014991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.82392 0.07053 0.10555 Cosine: 0.770 > 0.500 Length: 1.147 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.02700779 RMS(Int)= 0.00027245 Iteration 2 RMS(Cart)= 0.00040797 RMS(Int)= 0.00002855 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002855 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87145 0.00052 -0.00004 0.00132 0.00129 2.87274 R2 2.06918 -0.00007 -0.00022 0.00017 -0.00005 2.06913 R3 2.06708 -0.00001 0.00009 -0.00016 -0.00007 2.06701 R4 2.06810 0.00004 0.00008 -0.00005 0.00003 2.06812 R5 2.31799 -0.00046 -0.00016 -0.00046 -0.00063 2.31737 R6 2.58420 0.00014 -0.00029 0.00117 0.00088 2.58507 R7 2.74795 0.00104 -0.00085 0.00395 0.00310 2.75105 R8 1.90825 -0.00047 -0.00052 0.00020 -0.00032 1.90793 R9 2.94385 -0.00134 -0.00034 -0.00466 -0.00500 2.93885 R10 2.87079 0.00035 -0.00075 0.00260 0.00185 2.87264 R11 2.06799 -0.00020 -0.00033 0.00013 -0.00020 2.06779 R12 2.89578 0.00027 0.00053 0.00000 0.00053 2.89631 R13 2.07087 0.00006 0.00027 -0.00056 -0.00029 2.07058 R14 2.07428 -0.00014 0.00007 -0.00059 -0.00052 2.07375 R15 2.89099 0.00084 0.00005 0.00198 0.00202 2.89301 R16 2.07627 -0.00004 -0.00023 0.00026 0.00003 2.07630 R17 2.06559 0.00026 0.00017 0.00040 0.00057 2.06616 R18 2.30979 -0.00069 -0.00002 -0.00075 -0.00078 2.30901 R19 2.58660 0.00106 -0.00063 0.00231 0.00168 2.58828 R20 1.91022 -0.00014 -0.00061 0.00075 0.00014 1.91036 R21 1.90552 -0.00031 -0.00061 0.00056 -0.00005 1.90546 R22 2.28294 0.00032 -0.00054 0.00056 0.00001 2.28295 R23 2.57497 -0.00114 0.00329 -0.00586 -0.00257 2.57240 R24 1.84337 0.00066 -0.00082 0.00207 0.00125 1.84462 A1 1.89237 0.00042 0.00112 0.00157 0.00269 1.89506 A2 1.90490 -0.00042 -0.00105 -0.00195 -0.00300 1.90190 A3 1.98639 0.00011 -0.00003 0.00069 0.00067 1.98705 A4 1.87199 0.00001 0.00029 -0.00022 0.00006 1.87205 A5 1.89857 -0.00010 0.00036 0.00002 0.00038 1.89896 A6 1.90623 -0.00003 -0.00066 -0.00014 -0.00079 1.90544 A7 2.13432 0.00016 -0.00014 0.00039 0.00026 2.13458 A8 2.01863 0.00019 -0.00006 0.00002 -0.00004 2.01859 A9 2.13019 -0.00036 0.00021 -0.00048 -0.00027 2.12992 A10 2.11140 0.00010 0.00065 0.00118 0.00183 2.11323 A11 2.10853 -0.00001 0.00002 -0.00098 -0.00096 2.10756 A12 2.06302 -0.00009 -0.00066 -0.00010 -0.00076 2.06226 A13 1.94793 -0.00017 0.00022 0.00072 0.00094 1.94886 A14 1.93903 0.00056 0.00092 0.00043 0.00135 1.94038 A15 1.88077 0.00006 -0.00048 0.00122 0.00075 1.88152 A16 1.93397 -0.00024 -0.00170 0.00257 0.00087 1.93484 A17 1.88111 0.00021 0.00040 0.00220 0.00259 1.88370 A18 1.87788 -0.00043 0.00067 -0.00746 -0.00678 1.87110 A19 1.99643 -0.00141 -0.00018 -0.00588 -0.00606 1.99037 A20 1.81763 0.00045 0.00126 0.00210 0.00337 1.82099 A21 1.89915 0.00052 -0.00040 0.00095 0.00054 1.89969 A22 1.92730 0.00050 -0.00035 0.00361 0.00327 1.93057 A23 1.93619 0.00024 0.00001 -0.00150 -0.00150 1.93469 A24 1.88051 -0.00024 -0.00030 0.00131 0.00100 1.88152 A25 2.04471 0.00045 0.00076 0.00019 0.00095 2.04566 A26 1.91708 -0.00021 -0.00011 -0.00001 -0.00013 1.91695 A27 1.94094 -0.00015 0.00007 -0.00087 -0.00080 1.94014 A28 1.85857 0.00000 -0.00023 0.00142 0.00119 1.85976 A29 1.84826 -0.00020 -0.00023 -0.00122 -0.00145 1.84681 A30 1.84171 0.00009 -0.00038 0.00061 0.00024 1.84194 A31 2.11344 -0.00020 -0.00072 0.00064 -0.00008 2.11336 A32 2.04324 0.00028 0.00056 -0.00064 -0.00008 2.04317 A33 2.12650 -0.00008 0.00015 0.00001 0.00016 2.12666 A34 2.04004 0.00008 0.00099 -0.00143 -0.00026 2.03978 A35 2.14195 -0.00005 0.00061 -0.00162 -0.00084 2.14111 A36 2.06057 -0.00013 0.00035 -0.00151 -0.00098 2.05958 A37 2.18108 -0.00062 0.00146 -0.00242 -0.00092 2.18016 A38 1.96695 -0.00010 -0.00199 0.00061 -0.00135 1.96561 A39 2.13464 0.00070 0.00019 0.00184 0.00207 2.13671 A40 1.84872 0.00088 0.00085 0.00275 0.00360 1.85232 D1 1.08326 -0.00003 0.00166 -0.00435 -0.00268 1.08058 D2 -2.04842 -0.00010 -0.00143 0.00342 0.00199 -2.04642 D3 -0.95053 -0.00005 0.00128 -0.00388 -0.00261 -0.95314 D4 2.20098 -0.00012 -0.00181 0.00389 0.00207 2.20305 D5 -3.08471 0.00022 0.00291 -0.00274 0.00018 -3.08453 D6 0.06680 0.00015 -0.00018 0.00504 0.00486 0.07165 D7 3.08221 0.00037 0.00442 0.00742 0.01184 3.09405 D8 -0.03526 0.00020 0.00315 0.00262 0.00578 -0.02948 D9 -0.04949 0.00030 0.00133 0.01517 0.01650 -0.03299 D10 3.11623 0.00013 0.00007 0.01037 0.01044 3.12667 D11 1.43007 -0.00015 0.01286 -0.01361 -0.00075 1.42932 D12 -2.68507 -0.00017 0.01149 -0.00941 0.00208 -2.68299 D13 -0.63199 -0.00034 0.01255 -0.01746 -0.00492 -0.63691 D14 -1.73503 0.00002 0.01410 -0.00895 0.00516 -1.72988 D15 0.43301 -0.00000 0.01273 -0.00475 0.00799 0.44100 D16 2.48609 -0.00018 0.01379 -0.01280 0.00099 2.48708 D17 -2.96764 -0.00015 -0.00582 -0.02604 -0.03186 -2.99950 D18 -0.86236 -0.00002 -0.00550 -0.02348 -0.02897 -0.89134 D19 1.13956 0.00015 -0.00540 -0.02054 -0.02593 1.11363 D20 1.14466 -0.00058 -0.00592 -0.02903 -0.03495 1.10970 D21 -3.03325 -0.00045 -0.00560 -0.02647 -0.03207 -3.06532 D22 -1.03133 -0.00028 -0.00549 -0.02353 -0.02902 -1.06035 D23 -0.90578 -0.00005 -0.00603 -0.02277 -0.02879 -0.93457 D24 1.19950 0.00009 -0.00570 -0.02020 -0.02591 1.17359 D25 -3.08176 0.00025 -0.00560 -0.01727 -0.02287 -3.10463 D26 2.74158 0.00030 -0.00625 -0.00692 -0.01318 2.72840 D27 -0.43382 -0.00042 -0.01331 -0.00591 -0.01922 -0.45304 D28 -1.36566 0.00031 -0.00654 -0.00379 -0.01034 -1.37600 D29 1.74213 -0.00041 -0.01360 -0.00278 -0.01638 1.72575 D30 0.68675 0.00017 -0.00661 -0.00415 -0.01076 0.67599 D31 -2.48865 -0.00054 -0.01367 -0.00314 -0.01680 -2.50545 D32 3.12841 0.00018 0.00305 0.01266 0.01570 -3.13907 D33 1.00587 0.00003 0.00289 0.01062 0.01351 1.01938 D34 -1.02629 0.00014 0.00338 0.01040 0.01378 -1.01252 D35 1.08513 0.00018 0.00180 0.01128 0.01308 1.09821 D36 -1.03741 0.00002 0.00164 0.00924 0.01089 -1.02652 D37 -3.06958 0.00013 0.00214 0.00902 0.01115 -3.05842 D38 -0.99857 -0.00000 0.00240 0.00827 0.01067 -0.98790 D39 -3.12111 -0.00016 0.00224 0.00623 0.00848 -3.11263 D40 1.12992 -0.00005 0.00273 0.00601 0.00874 1.13866 D41 2.86018 -0.00020 0.00982 -0.02195 -0.01213 2.84805 D42 -0.27710 -0.00030 0.01007 -0.02678 -0.01672 -0.29381 D43 -1.27030 -0.00017 0.01001 -0.02069 -0.01068 -1.28099 D44 1.87561 -0.00027 0.01025 -0.02552 -0.01527 1.86034 D45 0.68434 -0.00016 0.00938 -0.01992 -0.01054 0.67379 D46 -2.45294 -0.00026 0.00963 -0.02476 -0.01513 -2.46807 D47 -3.02322 0.00022 -0.00354 0.00926 0.00575 -3.01747 D48 -0.19025 -0.00017 0.00581 -0.00782 -0.00203 -0.19228 D49 0.12273 0.00012 -0.00329 0.00439 0.00112 0.12385 D50 2.95570 -0.00027 0.00606 -0.01269 -0.00665 2.94905 D51 -3.10550 0.00018 0.00268 -0.00548 -0.00277 -3.10828 D52 0.00331 -0.00054 -0.00409 -0.00459 -0.00870 -0.00539 Item Value Threshold Converged? Maximum Force 0.001411 0.002500 YES RMS Force 0.000388 0.001667 YES Maximum Displacement 0.141793 0.010000 NO RMS Displacement 0.027061 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520188 0.000000 3 O 2.409811 1.226297 0.000000 4 N 2.446039 1.367962 2.270416 0.000000 5 C 3.815890 2.459012 2.777953 1.455792 0.000000 6 C 4.578732 3.235725 3.310629 2.491845 1.555171 7 C 5.999448 4.565427 4.381548 3.862742 2.590286 8 C 7.051010 5.690871 5.430243 5.102472 3.994155 9 O 8.226934 6.835722 6.540064 6.194012 4.977724 10 N 6.830107 5.622208 5.369255 5.217503 4.423437 11 C 4.841503 3.702724 4.194594 2.455392 1.520138 12 O 5.933925 4.718404 5.020374 3.575059 2.423314 13 O 4.764535 3.983889 4.795535 2.637642 2.399099 14 H 1.094936 2.137874 2.740612 3.134950 4.408867 15 H 1.093812 2.142080 2.703501 3.192088 4.479390 16 H 1.094403 2.203200 3.316912 2.566757 4.022468 17 H 2.591871 2.074417 3.172078 1.009636 2.127428 18 H 4.051263 2.593860 2.497692 2.071415 1.094227 19 H 4.172750 2.861156 2.699092 2.596179 2.112563 20 H 4.789279 3.673854 4.016928 2.767029 2.173769 21 H 6.116531 4.611177 4.176645 4.123365 2.827319 22 H 6.550217 5.144654 5.110921 4.221495 2.842670 23 H 7.709666 6.549268 6.248062 6.201352 5.434076 24 H 5.982663 4.857877 4.615482 4.604615 4.042944 25 H 5.675084 4.926571 5.709035 3.594589 3.223978 6 7 8 9 10 6 C 0.000000 7 C 1.532662 0.000000 8 C 2.615026 1.530917 0.000000 9 O 3.725300 2.401743 1.221875 0.000000 10 N 2.883284 2.475438 1.369659 2.266083 0.000000 11 C 2.532361 3.100068 4.515876 5.268695 5.203173 12 O 3.191061 3.183961 4.574129 5.077352 5.525321 13 O 3.316807 4.152945 5.413292 6.200309 5.920060 14 H 5.358414 6.685922 7.825532 8.970867 7.693307 15 H 4.937269 6.361079 7.228331 8.436201 6.808033 16 H 4.828538 6.310745 7.371042 8.535359 7.163486 17 H 3.093630 4.482925 5.677174 6.743740 5.766582 18 H 2.159520 2.764682 4.221132 5.124033 4.765246 19 H 1.095702 2.175334 2.913797 4.110499 2.779049 20 H 1.097384 2.179578 2.872194 3.946557 2.917621 21 H 2.167710 1.098732 2.123572 2.774782 3.068776 22 H 2.180459 1.093364 2.109849 2.555707 3.257712 23 H 3.893617 3.387879 2.037047 2.477970 1.010920 24 H 2.547483 2.668841 2.093789 3.174020 1.008327 25 H 4.071120 4.667401 5.888063 6.529797 6.520184 11 12 13 14 15 11 C 0.000000 12 O 1.208085 0.000000 13 O 1.361256 2.253003 0.000000 14 H 5.359105 6.359809 5.340009 0.000000 15 H 5.646759 6.751279 5.601551 1.762399 0.000000 16 H 4.779753 5.931967 4.396191 1.780179 1.783384 17 H 2.583938 3.776893 2.218171 3.319573 3.393008 18 H 2.119492 2.624111 3.223203 4.427557 4.723933 19 H 3.429011 4.151400 4.151471 4.966677 4.330050 20 H 2.767978 3.537750 3.135959 5.694141 5.098279 21 H 3.471950 3.401104 4.702337 6.661865 6.493441 22 H 2.772637 2.536120 3.814055 7.206390 7.037898 23 H 6.186642 6.457496 6.880557 8.584293 7.602513 24 H 5.041476 5.558511 5.685243 6.865522 5.879602 25 H 1.882593 2.281685 0.976130 6.189569 6.542363 16 17 18 19 20 16 H 0.000000 17 H 2.268515 0.000000 18 H 4.476816 2.913355 0.000000 19 H 4.606184 3.346376 2.456736 0.000000 20 H 4.824290 3.039555 3.061050 1.772025 0.000000 21 H 6.579262 4.896512 2.555048 2.504376 3.083937 22 H 6.736290 4.687987 3.085596 3.086436 2.566781 23 H 8.053237 6.735211 5.749849 3.732485 3.864165 24 H 6.352731 5.176301 4.416077 2.127695 2.599696 25 H 5.252451 3.153344 3.938087 4.994110 3.856416 21 22 23 24 25 21 H 0.000000 22 H 1.745326 0.000000 23 H 3.894989 4.087473 0.000000 24 H 3.208577 3.598133 1.730883 0.000000 25 H 5.220375 4.117098 7.448769 6.400241 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831594 -1.519907 -0.417460 2 6 0 -2.506454 -1.148161 0.228124 3 8 0 -2.014802 -1.804410 1.139947 4 7 0 -1.904189 -0.021901 -0.261913 5 6 0 -0.661076 0.474990 0.310016 6 6 0 0.573917 -0.283099 -0.254474 7 6 0 1.891380 0.057044 0.450968 8 6 0 3.155454 -0.646581 -0.049766 9 8 0 4.266619 -0.224825 0.233805 10 7 0 2.982053 -1.762764 -0.824384 11 6 0 -0.519566 1.973625 0.098153 12 8 0 0.157403 2.707252 0.778576 13 8 0 -1.208174 2.415971 -0.989582 14 1 0 -4.616377 -1.472446 0.344609 15 1 0 -3.779407 -2.555542 -0.765543 16 1 0 -4.112970 -0.873189 -1.254301 17 1 0 -2.319762 0.496700 -1.021990 18 1 0 -0.697310 0.302758 1.389995 19 1 0 0.326768 -1.342108 -0.120381 20 1 0 0.646582 -0.089373 -1.332176 21 1 0 1.809971 -0.170723 1.522745 22 1 0 2.104284 1.127992 0.394525 23 1 0 3.812644 -2.288103 -1.061233 24 1 0 2.087964 -2.215914 -0.933853 25 1 0 -1.028173 3.373221 -1.053632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9758980 0.4410061 0.3348584 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.1468126703 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410762048 A.U. after 11 cycles Convg = 0.9785D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000525248 RMS 0.000190877 Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 1.12D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00161 0.00237 0.00353 0.00632 0.01513 Eigenvalues --- 0.01566 0.02146 0.02164 0.02462 0.03155 Eigenvalues --- 0.03251 0.03333 0.03580 0.03805 0.03923 Eigenvalues --- 0.04670 0.04834 0.05062 0.05267 0.05757 Eigenvalues --- 0.06926 0.07296 0.08073 0.08506 0.10448 Eigenvalues --- 0.12272 0.13422 0.15761 0.15918 0.15995 Eigenvalues --- 0.16005 0.16036 0.16151 0.16777 0.18195 Eigenvalues --- 0.18628 0.21990 0.22414 0.23837 0.24470 Eigenvalues --- 0.24793 0.25003 0.25097 0.25778 0.26734 Eigenvalues --- 0.27186 0.29519 0.34036 0.34253 0.34351 Eigenvalues --- 0.34375 0.34511 0.34574 0.34630 0.34739 Eigenvalues --- 0.36519 0.37939 0.39158 0.45785 0.58657 Eigenvalues --- 0.61001 0.61168 0.62339 0.66533 0.70404 Eigenvalues --- 0.75272 0.93097 0.95448 1.015041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.33497 -0.18969 -0.05232 -0.09296 Cosine: 0.797 > 0.500 Length: 1.321 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.03973280 RMS(Int)= 0.00069844 Iteration 2 RMS(Cart)= 0.00104634 RMS(Int)= 0.00006978 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00006978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87274 0.00015 0.00045 0.00114 0.00159 2.87432 R2 2.06913 -0.00011 0.00017 -0.00019 -0.00002 2.06911 R3 2.06701 0.00007 -0.00010 0.00008 -0.00001 2.06699 R4 2.06812 0.00004 -0.00006 0.00009 0.00003 2.06815 R5 2.31737 -0.00011 -0.00005 -0.00014 -0.00019 2.31717 R6 2.58507 -0.00026 0.00050 -0.00020 0.00030 2.58538 R7 2.75105 -0.00016 0.00174 0.00215 0.00388 2.75493 R8 1.90793 -0.00026 0.00033 -0.00040 -0.00007 1.90786 R9 2.93885 -0.00015 -0.00132 -0.00265 -0.00397 2.93488 R10 2.87264 0.00016 0.00121 0.00170 0.00291 2.87556 R11 2.06779 -0.00014 0.00022 -0.00014 0.00008 2.06787 R12 2.89631 0.00050 -0.00028 0.00230 0.00202 2.89833 R13 2.07058 0.00019 -0.00033 0.00008 -0.00025 2.07033 R14 2.07375 -0.00000 -0.00023 -0.00044 -0.00067 2.07308 R15 2.89301 0.00015 0.00062 0.00136 0.00198 2.89499 R16 2.07630 -0.00006 0.00021 0.00007 0.00028 2.07658 R17 2.06616 -0.00014 0.00003 -0.00058 -0.00055 2.06561 R18 2.30901 -0.00026 -0.00023 -0.00068 -0.00091 2.30810 R19 2.58828 0.00042 0.00109 0.00207 0.00317 2.59145 R20 1.91036 -0.00018 0.00057 0.00010 0.00067 1.91103 R21 1.90546 -0.00020 0.00051 0.00006 0.00057 1.90603 R22 2.28295 0.00029 0.00048 0.00059 0.00107 2.28402 R23 2.57240 -0.00041 -0.00368 -0.00382 -0.00749 2.56491 R24 1.84462 0.00004 0.00111 0.00103 0.00214 1.84676 A1 1.89506 0.00010 -0.00008 0.00262 0.00253 1.89759 A2 1.90190 -0.00010 -0.00007 -0.00270 -0.00278 1.89912 A3 1.98705 -0.00002 0.00024 0.00017 0.00041 1.98746 A4 1.87205 0.00003 -0.00023 0.00024 0.00001 1.87207 A5 1.89896 0.00003 -0.00018 0.00074 0.00055 1.89951 A6 1.90544 -0.00004 0.00030 -0.00103 -0.00073 1.90471 A7 2.13458 0.00010 0.00022 0.00044 0.00065 2.13523 A8 2.01859 -0.00001 0.00007 0.00011 0.00017 2.01876 A9 2.12992 -0.00008 -0.00031 -0.00050 -0.00082 2.12910 A10 2.11323 -0.00024 -0.00004 -0.00040 -0.00045 2.11278 A11 2.10756 0.00021 -0.00029 0.00081 0.00051 2.10808 A12 2.06226 0.00003 0.00035 -0.00030 0.00004 2.06229 A13 1.94886 -0.00036 0.00011 -0.00222 -0.00212 1.94675 A14 1.94038 -0.00015 -0.00022 -0.00003 -0.00026 1.94012 A15 1.88152 0.00012 0.00071 0.00039 0.00109 1.88261 A16 1.93484 0.00053 0.00167 0.00472 0.00639 1.94123 A17 1.88370 -0.00003 0.00041 0.00103 0.00146 1.88515 A18 1.87110 -0.00010 -0.00280 -0.00407 -0.00688 1.86422 A19 1.99037 0.00051 -0.00183 0.00120 -0.00063 1.98974 A20 1.82099 -0.00016 -0.00005 -0.00128 -0.00132 1.81967 A21 1.89969 -0.00015 0.00053 0.00103 0.00155 1.90124 A22 1.93057 -0.00015 0.00140 0.00001 0.00141 1.93197 A23 1.93469 -0.00008 -0.00048 0.00020 -0.00029 1.93441 A24 1.88152 0.00001 0.00059 -0.00137 -0.00078 1.88074 A25 2.04566 -0.00014 -0.00034 -0.00168 -0.00203 2.04363 A26 1.91695 0.00004 0.00004 0.00002 0.00006 1.91701 A27 1.94014 0.00011 -0.00033 0.00133 0.00100 1.94114 A28 1.85976 0.00005 0.00062 0.00133 0.00195 1.86171 A29 1.84681 -0.00001 -0.00027 -0.00097 -0.00124 1.84557 A30 1.84194 -0.00005 0.00040 0.00012 0.00051 1.84246 A31 2.11336 0.00009 0.00059 0.00117 0.00176 2.11512 A32 2.04317 -0.00014 -0.00049 -0.00143 -0.00193 2.04124 A33 2.12666 0.00005 -0.00009 0.00026 0.00016 2.12682 A34 2.03978 0.00009 -0.00098 -0.00168 -0.00308 2.03670 A35 2.14111 -0.00014 -0.00084 -0.00381 -0.00507 2.13604 A36 2.05958 -0.00005 -0.00067 -0.00267 -0.00378 2.05580 A37 2.18016 -0.00029 -0.00163 -0.00253 -0.00419 2.17597 A38 1.96561 -0.00010 0.00135 0.00013 0.00145 1.96706 A39 2.13671 0.00037 0.00050 0.00221 0.00269 2.13940 A40 1.85232 0.00046 0.00045 0.00441 0.00486 1.85718 D1 1.08058 0.00015 -0.00229 0.00182 -0.00047 1.08010 D2 -2.04642 -0.00017 0.00186 -0.00235 -0.00049 -2.04692 D3 -0.95314 0.00012 -0.00194 0.00158 -0.00036 -0.95350 D4 2.20305 -0.00021 0.00221 -0.00260 -0.00038 2.20267 D5 -3.08453 0.00026 -0.00244 0.00478 0.00234 -3.08219 D6 0.07165 -0.00007 0.00171 0.00061 0.00232 0.07398 D7 3.09405 0.00025 -0.00000 0.01353 0.01353 3.10758 D8 -0.02948 0.00010 -0.00085 0.00584 0.00499 -0.02449 D9 -0.03299 -0.00008 0.00414 0.00936 0.01349 -0.01949 D10 3.12667 -0.00023 0.00329 0.00167 0.00495 3.13162 D11 1.42932 -0.00037 -0.01221 -0.03210 -0.04430 1.38502 D12 -2.68299 -0.00006 -0.01011 -0.02761 -0.03772 -2.72070 D13 -0.63691 -0.00020 -0.01321 -0.03232 -0.04553 -0.68244 D14 -1.72988 -0.00022 -0.01138 -0.02459 -0.03598 -1.76585 D15 0.44100 0.00008 -0.00929 -0.02010 -0.02939 0.41161 D16 2.48708 -0.00005 -0.01239 -0.02481 -0.03721 2.44987 D17 -2.99950 0.00008 -0.00561 0.01371 0.00810 -2.99140 D18 -0.89134 0.00007 -0.00495 0.01354 0.00860 -0.88274 D19 1.11363 -0.00007 -0.00406 0.01180 0.00773 1.12136 D20 1.10970 0.00015 -0.00664 0.01188 0.00524 1.11495 D21 -3.06532 0.00015 -0.00597 0.01171 0.00574 -3.05958 D22 -1.06035 0.00001 -0.00509 0.00996 0.00487 -1.05548 D23 -0.93457 -0.00000 -0.00443 0.01355 0.00911 -0.92546 D24 1.17359 -0.00001 -0.00377 0.01337 0.00960 1.18319 D25 -3.10463 -0.00015 -0.00288 0.01163 0.00874 -3.09589 D26 2.72840 0.00010 0.00220 0.00463 0.00683 2.73523 D27 -0.45304 -0.00023 0.00609 -0.00044 0.00565 -0.44738 D28 -1.37600 -0.00010 0.00340 0.00520 0.00861 -1.36738 D29 1.72575 -0.00043 0.00729 0.00013 0.00743 1.73318 D30 0.67599 0.00009 0.00316 0.00662 0.00977 0.68576 D31 -2.50545 -0.00024 0.00705 0.00155 0.00859 -2.49686 D32 -3.13907 -0.00004 0.00276 -0.00186 0.00090 -3.13818 D33 1.01938 -0.00003 0.00216 -0.00242 -0.00026 1.01912 D34 -1.01252 -0.00006 0.00184 -0.00337 -0.00152 -1.01404 D35 1.09821 -0.00006 0.00304 -0.00103 0.00201 1.10022 D36 -1.02652 -0.00005 0.00243 -0.00158 0.00085 -1.02567 D37 -3.05842 -0.00008 0.00212 -0.00253 -0.00041 -3.05883 D38 -0.98790 0.00009 0.00170 0.00055 0.00226 -0.98564 D39 -3.11263 0.00009 0.00110 -0.00000 0.00110 -3.11153 D40 1.13866 0.00006 0.00078 -0.00095 -0.00016 1.13849 D41 2.84805 -0.00027 -0.01289 -0.04233 -0.05522 2.79283 D42 -0.29381 -0.00018 -0.01464 -0.04249 -0.05713 -0.35094 D43 -1.28099 -0.00028 -0.01259 -0.04240 -0.05498 -1.33597 D44 1.86034 -0.00019 -0.01433 -0.04256 -0.05689 1.80345 D45 0.67379 -0.00031 -0.01199 -0.04212 -0.05412 0.61968 D46 -2.46807 -0.00022 -0.01374 -0.04228 -0.05602 -2.52409 D47 -3.01747 0.00012 0.00513 0.01245 0.01751 -2.99996 D48 -0.19228 -0.00024 -0.00595 -0.01739 -0.02328 -0.21556 D49 0.12385 0.00021 0.00337 0.01229 0.01559 0.13945 D50 2.94905 -0.00015 -0.00771 -0.01756 -0.02520 2.92384 D51 -3.10828 0.00009 -0.00305 -0.00249 -0.00555 -3.11383 D52 -0.00539 -0.00025 0.00063 -0.00753 -0.00689 -0.01228 Item Value Threshold Converged? Maximum Force 0.000525 0.002500 YES RMS Force 0.000191 0.001667 YES Maximum Displacement 0.212638 0.010000 NO RMS Displacement 0.039643 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521027 0.000000 3 O 2.410908 1.226196 0.000000 4 N 2.447030 1.368124 2.269956 0.000000 5 C 3.818932 2.460643 2.777659 1.457848 0.000000 6 C 4.557719 3.210723 3.270292 2.489968 1.553070 7 C 5.981290 4.544455 4.344052 3.862023 2.588886 8 C 7.020682 5.659623 5.376468 5.100446 3.992603 9 O 8.199916 6.811216 6.504187 6.187799 4.972907 10 N 6.783454 5.572598 5.277850 5.218720 4.425346 11 C 4.853123 3.712591 4.205701 2.458133 1.521678 12 O 5.950112 4.731371 5.035749 3.578030 2.422598 13 O 4.773856 3.989824 4.800969 2.638343 2.398352 14 H 1.094924 2.140468 2.743928 3.137637 4.417350 15 H 1.093805 2.140769 2.702366 3.191172 4.476829 16 H 1.094420 2.204242 3.317933 2.568386 4.026231 17 H 2.593156 2.074826 3.171930 1.009599 2.129289 18 H 4.065078 2.609639 2.521465 2.074018 1.094269 19 H 4.136313 2.820718 2.636768 2.588162 2.109623 20 H 4.766902 3.647869 3.974194 2.769009 2.172810 21 H 6.100567 4.593624 4.146138 4.120707 2.826232 22 H 6.542636 5.133529 5.086833 4.224789 2.843008 23 H 7.661832 6.499463 6.154422 6.204121 5.436337 24 H 5.938803 4.804143 4.498624 4.618913 4.052638 25 H 5.686923 4.935818 5.719737 3.596596 3.226721 6 7 8 9 10 6 C 0.000000 7 C 1.533731 0.000000 8 C 2.615209 1.531964 0.000000 9 O 3.719440 2.403459 1.221394 0.000000 10 N 2.891031 2.476290 1.371335 2.267263 0.000000 11 C 2.537444 3.109101 4.524989 5.265212 5.227157 12 O 3.191221 3.187330 4.578091 5.070800 5.541986 13 O 3.324221 4.165018 5.427556 6.194232 5.960171 14 H 5.338861 6.669403 7.794340 8.948458 7.636474 15 H 4.904994 6.330632 7.181082 8.392657 6.739253 16 H 4.818770 6.303533 7.356511 8.516519 7.146952 17 H 3.106498 4.494745 5.692475 6.746642 5.798986 18 H 2.158802 2.760257 4.218673 5.128412 4.754346 19 H 1.095573 2.177195 2.915446 4.115744 2.771031 20 H 1.097027 2.180044 2.870409 3.924212 2.946348 21 H 2.168800 1.098879 2.126064 2.799408 3.048025 22 H 2.181901 1.093075 2.109602 2.542736 3.271279 23 H 3.901647 3.387386 2.036959 2.477598 1.011273 24 H 2.571004 2.666275 2.092751 3.171995 1.008627 25 H 4.083812 4.687445 5.911585 6.530686 6.572281 11 12 13 14 15 11 C 0.000000 12 O 1.208652 0.000000 13 O 1.357291 2.251609 0.000000 14 H 5.384719 6.392892 5.364972 0.000000 15 H 5.648519 6.757047 5.598869 1.762391 0.000000 16 H 4.788637 5.944514 4.404503 1.780535 1.782929 17 H 2.580545 3.773385 2.215154 3.320854 3.394135 18 H 2.115692 2.617864 3.215736 4.443831 4.739284 19 H 3.431704 4.151506 4.154051 4.925208 4.285557 20 H 2.772925 3.536443 3.148715 5.676143 5.058311 21 H 3.480712 3.406739 4.710653 6.644828 6.470415 22 H 2.784559 2.541420 3.830682 7.205636 7.015967 23 H 6.210410 6.472976 6.922557 8.523673 7.531448 24 H 5.080643 5.583491 5.753054 6.801172 5.813739 25 H 1.883260 2.285623 0.977261 6.219799 6.541497 16 17 18 19 20 16 H 0.000000 17 H 2.270815 0.000000 18 H 4.485595 2.908250 0.000000 19 H 4.584633 3.354133 2.458908 0.000000 20 H 4.816189 3.062976 3.060691 1.771130 0.000000 21 H 6.571394 4.901588 2.550675 2.506315 3.084418 22 H 6.737393 4.701765 3.080130 3.088102 2.567925 23 H 8.037797 6.770701 5.738788 3.727990 3.892142 24 H 6.352427 5.234089 4.395963 2.118278 2.674722 25 H 5.261178 3.148596 3.933041 5.001768 3.873585 21 22 23 24 25 21 H 0.000000 22 H 1.745555 0.000000 23 H 3.873459 4.097953 0.000000 24 H 3.161950 3.616453 1.729473 0.000000 25 H 5.236524 4.142871 7.503385 6.479205 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.806257 -1.551949 -0.418356 2 6 0 -2.482476 -1.164664 0.222844 3 8 0 -1.965206 -1.830557 1.113110 4 7 0 -1.911741 -0.012835 -0.245465 5 6 0 -0.663829 0.490225 0.315754 6 6 0 0.564744 -0.271526 -0.252021 7 6 0 1.886471 0.065416 0.449290 8 6 0 3.146092 -0.643571 -0.058259 9 8 0 4.259334 -0.196199 0.170552 10 7 0 2.963340 -1.798461 -0.774772 11 6 0 -0.529789 1.990522 0.099772 12 8 0 0.157186 2.723328 0.772007 13 8 0 -1.232430 2.429895 -0.975164 14 1 0 -4.585386 -1.542787 0.350885 15 1 0 -3.730734 -2.577312 -0.791634 16 1 0 -4.110953 -0.893479 -1.237705 17 1 0 -2.349203 0.516881 -0.985274 18 1 0 -0.692534 0.327503 1.397476 19 1 0 0.312973 -1.329078 -0.116102 20 1 0 0.635177 -0.080202 -1.329938 21 1 0 1.807848 -0.160959 1.521721 22 1 0 2.104092 1.134993 0.390478 23 1 0 3.793800 -2.330173 -0.999031 24 1 0 2.075073 -2.274605 -0.814734 25 1 0 -1.062160 3.389839 -1.042665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9658392 0.4461952 0.3350077 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.4035028284 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410872189 A.U. after 12 cycles Convg = 0.7234D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001870344 RMS 0.000285914 Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.60D+00 RLast= 1.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00213 0.00250 0.00456 0.01512 Eigenvalues --- 0.01583 0.02160 0.02205 0.02509 0.03148 Eigenvalues --- 0.03266 0.03396 0.03587 0.03832 0.03934 Eigenvalues --- 0.04700 0.04791 0.04956 0.05275 0.05817 Eigenvalues --- 0.07212 0.07291 0.08076 0.08508 0.10450 Eigenvalues --- 0.12290 0.13419 0.15755 0.15943 0.16005 Eigenvalues --- 0.16009 0.16050 0.16177 0.16890 0.18278 Eigenvalues --- 0.20624 0.22030 0.22509 0.23653 0.24474 Eigenvalues --- 0.24876 0.24981 0.25155 0.25861 0.26778 Eigenvalues --- 0.27374 0.30338 0.34028 0.34289 0.34332 Eigenvalues --- 0.34366 0.34517 0.34584 0.34631 0.34737 Eigenvalues --- 0.37661 0.38478 0.39245 0.48203 0.60784 Eigenvalues --- 0.61035 0.61882 0.64139 0.69348 0.73993 Eigenvalues --- 0.82601 0.93370 0.96383 1.015141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.024 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.78470 -0.46049 -0.33407 -0.00089 0.01074 Cosine: 0.780 > 0.500 Length: 1.146 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.06745344 RMS(Int)= 0.00276840 Iteration 2 RMS(Cart)= 0.00421731 RMS(Int)= 0.00013416 Iteration 3 RMS(Cart)= 0.00001213 RMS(Int)= 0.00013390 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013390 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87432 -0.00027 0.00167 0.00008 0.00175 2.87607 R2 2.06911 -0.00014 -0.00005 -0.00031 -0.00036 2.06874 R3 2.06699 0.00011 -0.00003 0.00025 0.00022 2.06721 R4 2.06815 0.00001 0.00004 -0.00001 0.00003 2.06818 R5 2.31717 0.00029 -0.00038 0.00038 0.00000 2.31718 R6 2.58538 -0.00069 0.00053 -0.00057 -0.00003 2.58534 R7 2.75493 -0.00085 0.00401 0.00081 0.00481 2.75975 R8 1.90786 -0.00025 -0.00020 -0.00019 -0.00039 1.90748 R9 2.93488 0.00043 -0.00482 -0.00052 -0.00534 2.92954 R10 2.87556 -0.00053 0.00286 0.00011 0.00297 2.87853 R11 2.06787 0.00002 -0.00003 0.00043 0.00040 2.06827 R12 2.89833 -0.00007 0.00181 -0.00023 0.00157 2.89990 R13 2.07033 0.00003 -0.00027 -0.00054 -0.00081 2.06952 R14 2.07308 0.00013 -0.00069 0.00003 -0.00067 2.07241 R15 2.89499 -0.00048 0.00223 -0.00044 0.00178 2.89678 R16 2.07658 0.00002 0.00020 0.00039 0.00059 2.07717 R17 2.06561 -0.00008 -0.00022 -0.00030 -0.00052 2.06510 R18 2.30810 0.00014 -0.00097 -0.00020 -0.00117 2.30693 R19 2.59145 -0.00038 0.00298 0.00126 0.00424 2.59569 R20 1.91103 -0.00035 0.00052 0.00001 0.00053 1.91156 R21 1.90603 -0.00022 0.00038 0.00026 0.00064 1.90667 R22 2.28402 -0.00021 0.00079 0.00037 0.00116 2.28518 R23 2.56491 0.00187 -0.00645 -0.00198 -0.00842 2.55649 R24 1.84676 -0.00099 0.00203 -0.00015 0.00188 1.84863 A1 1.89759 -0.00011 0.00297 0.00096 0.00393 1.90152 A2 1.89912 0.00015 -0.00326 -0.00060 -0.00387 1.89526 A3 1.98746 -0.00012 0.00054 -0.00080 -0.00027 1.98719 A4 1.87207 0.00003 0.00006 0.00039 0.00045 1.87252 A5 1.89951 0.00011 0.00059 0.00066 0.00124 1.90075 A6 1.90471 -0.00005 -0.00089 -0.00054 -0.00143 1.90328 A7 2.13523 -0.00015 0.00057 -0.00085 -0.00028 2.13495 A8 2.01876 -0.00015 0.00010 -0.00075 -0.00065 2.01811 A9 2.12910 0.00030 -0.00068 0.00167 0.00098 2.13008 A10 2.11278 -0.00002 0.00037 0.00140 0.00173 2.11451 A11 2.10808 0.00007 0.00005 -0.00053 -0.00053 2.10755 A12 2.06229 -0.00005 -0.00030 -0.00083 -0.00117 2.06112 A13 1.94675 0.00022 -0.00132 0.00010 -0.00122 1.94552 A14 1.94012 -0.00023 0.00021 -0.00372 -0.00352 1.93660 A15 1.88261 0.00001 0.00102 0.00262 0.00361 1.88622 A16 1.94123 -0.00018 0.00522 -0.00004 0.00519 1.94641 A17 1.88515 -0.00010 0.00211 0.00156 0.00368 1.88884 A18 1.86422 0.00030 -0.00758 -0.00027 -0.00786 1.85636 A19 1.98974 0.00040 -0.00251 0.00011 -0.00240 1.98734 A20 1.81967 -0.00005 0.00024 0.00089 0.00113 1.82080 A21 1.90124 -0.00008 0.00135 0.00146 0.00280 1.90404 A22 1.93197 -0.00018 0.00213 -0.00009 0.00204 1.93402 A23 1.93441 -0.00011 -0.00073 -0.00131 -0.00205 1.93236 A24 1.88074 0.00001 -0.00031 -0.00098 -0.00129 1.87945 A25 2.04363 -0.00039 -0.00122 -0.00381 -0.00503 2.03860 A26 1.91701 0.00004 0.00001 -0.00067 -0.00066 1.91635 A27 1.94114 0.00005 0.00053 0.00050 0.00102 1.94216 A28 1.86171 0.00014 0.00188 0.00182 0.00369 1.86540 A29 1.84557 0.00019 -0.00148 0.00080 -0.00068 1.84488 A30 1.84246 0.00000 0.00045 0.00202 0.00247 1.84493 A31 2.11512 0.00016 0.00130 0.00184 0.00314 2.11826 A32 2.04124 -0.00022 -0.00150 -0.00229 -0.00380 2.03744 A33 2.12682 0.00006 0.00021 0.00046 0.00066 2.12748 A34 2.03670 0.00008 -0.00239 -0.00203 -0.00521 2.03148 A35 2.13604 -0.00019 -0.00417 -0.00484 -0.00979 2.12626 A36 2.05580 0.00000 -0.00323 -0.00276 -0.00684 2.04896 A37 2.17597 0.00000 -0.00340 -0.00169 -0.00510 2.17087 A38 1.96706 -0.00004 0.00046 0.00038 0.00084 1.96790 A39 2.13940 0.00003 0.00282 0.00142 0.00423 2.14363 A40 1.85718 -0.00012 0.00507 0.00092 0.00599 1.86317 D1 1.08010 0.00021 -0.00113 0.00292 0.00178 1.08188 D2 -2.04692 -0.00015 0.00017 -0.00330 -0.00313 -2.05005 D3 -0.95350 0.00016 -0.00105 0.00226 0.00121 -0.95229 D4 2.20267 -0.00021 0.00025 -0.00396 -0.00370 2.19897 D5 -3.08219 0.00019 0.00213 0.00393 0.00606 -3.07613 D6 0.07398 -0.00017 0.00344 -0.00229 0.00115 0.07513 D7 3.10758 0.00008 0.01497 0.00777 0.02274 3.13032 D8 -0.02449 0.00002 0.00612 0.00222 0.00834 -0.01615 D9 -0.01949 -0.00028 0.01625 0.00160 0.01785 -0.00164 D10 3.13162 -0.00035 0.00740 -0.00395 0.00345 3.13507 D11 1.38502 0.00002 -0.03318 -0.01887 -0.05205 1.33297 D12 -2.72070 -0.00024 -0.02719 -0.02163 -0.04881 -2.76951 D13 -0.68244 -0.00000 -0.03563 -0.02247 -0.05810 -0.74054 D14 -1.76585 0.00008 -0.02455 -0.01346 -0.03802 -1.80387 D15 0.41161 -0.00017 -0.01856 -0.01622 -0.03478 0.37683 D16 2.44987 0.00007 -0.02700 -0.01706 -0.04407 2.40580 D17 -2.99140 -0.00010 -0.00451 -0.01630 -0.02081 -3.01220 D18 -0.88274 -0.00013 -0.00314 -0.01575 -0.01889 -0.90163 D19 1.12136 -0.00018 -0.00278 -0.01579 -0.01856 1.10280 D20 1.11495 0.00018 -0.00770 -0.01148 -0.01918 1.09577 D21 -3.05958 0.00015 -0.00633 -0.01093 -0.01726 -3.07684 D22 -1.05548 0.00010 -0.00597 -0.01097 -0.01693 -1.07241 D23 -0.92546 -0.00002 -0.00272 -0.01206 -0.01479 -0.94025 D24 1.18319 -0.00005 -0.00135 -0.01151 -0.01287 1.17032 D25 -3.09589 -0.00009 -0.00100 -0.01155 -0.01255 -3.10843 D26 2.73523 -0.00002 -0.00046 -0.00684 -0.00729 2.72794 D27 -0.44738 -0.00016 -0.00381 -0.00398 -0.00777 -0.45516 D28 -1.36738 -0.00004 0.00183 -0.00950 -0.00766 -1.37504 D29 1.73318 -0.00018 -0.00152 -0.00664 -0.00814 1.72504 D30 0.68576 -0.00008 0.00272 -0.00781 -0.00512 0.68064 D31 -2.49686 -0.00022 -0.00063 -0.00495 -0.00560 -2.50246 D32 -3.13818 -0.00004 0.00595 -0.00529 0.00066 -3.13752 D33 1.01912 0.00002 0.00432 -0.00435 -0.00004 1.01908 D34 -1.01404 -0.00004 0.00344 -0.00672 -0.00328 -1.01732 D35 1.10022 -0.00011 0.00581 -0.00643 -0.00063 1.09959 D36 -1.02567 -0.00005 0.00417 -0.00550 -0.00133 -1.02700 D37 -3.05883 -0.00011 0.00330 -0.00787 -0.00457 -3.06340 D38 -0.98564 0.00006 0.00528 -0.00430 0.00098 -0.98466 D39 -3.11153 0.00012 0.00364 -0.00336 0.00028 -3.11125 D40 1.13849 0.00006 0.00277 -0.00573 -0.00296 1.13554 D41 2.79283 -0.00033 -0.04612 -0.05363 -0.09974 2.69308 D42 -0.35094 -0.00018 -0.04908 -0.05050 -0.09957 -0.45052 D43 -1.33597 -0.00043 -0.04543 -0.05570 -0.10113 -1.43710 D44 1.80345 -0.00028 -0.04839 -0.05257 -0.10097 1.70249 D45 0.61968 -0.00028 -0.04476 -0.05230 -0.09707 0.52261 D46 -2.52409 -0.00014 -0.04773 -0.04917 -0.09690 -2.62099 D47 -2.99996 0.00007 0.01517 0.01118 0.02620 -2.97376 D48 -0.21556 -0.00024 -0.01821 -0.01967 -0.03773 -0.25329 D49 0.13945 0.00022 0.01218 0.01434 0.02637 0.16582 D50 2.92384 -0.00009 -0.02120 -0.01652 -0.03756 2.88628 D51 -3.11383 0.00010 -0.00518 -0.00396 -0.00913 -3.12297 D52 -0.01228 -0.00004 -0.00860 -0.00125 -0.00986 -0.02213 Item Value Threshold Converged? Maximum Force 0.001870 0.002500 YES RMS Force 0.000286 0.001667 YES Maximum Displacement 0.388755 0.010000 NO RMS Displacement 0.067687 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521952 0.000000 3 O 2.411562 1.226197 0.000000 4 N 2.447313 1.368106 2.270559 0.000000 5 C 3.822788 2.464067 2.782153 1.460395 0.000000 6 C 4.532501 3.184257 3.229862 2.488639 1.550244 7 C 5.970244 4.535496 4.331193 3.862588 2.585185 8 C 6.991912 5.635152 5.339348 5.097808 3.987599 9 O 8.169434 6.793512 6.497454 6.172006 4.960336 10 N 6.738937 5.523722 5.176063 5.228854 4.428019 11 C 4.862752 3.722581 4.222105 2.458557 1.523251 12 O 5.962675 4.743045 5.056427 3.576755 2.421366 13 O 4.780492 3.995351 4.809472 2.637976 2.396751 14 H 1.094733 2.144028 2.748548 3.141409 4.431095 15 H 1.093921 2.138816 2.699121 3.188019 4.471758 16 H 1.094436 2.204890 3.318303 2.568296 4.028503 17 H 2.592253 2.074341 3.171968 1.009394 2.130725 18 H 4.088690 2.635045 2.560879 2.079022 1.094479 19 H 4.112798 2.790472 2.573182 2.594852 2.107765 20 H 4.716029 3.600497 3.911102 2.760632 2.172142 21 H 6.111411 4.604324 4.160926 4.126936 2.822078 22 H 6.532289 5.128429 5.086593 4.221842 2.841527 23 H 7.619683 6.453317 6.053626 6.217173 5.439279 24 H 5.918786 4.762548 4.360918 4.662591 4.071471 25 H 5.693593 4.943360 5.733686 3.595812 3.229203 6 7 8 9 10 6 C 0.000000 7 C 1.534563 0.000000 8 C 2.612692 1.532908 0.000000 9 O 3.703647 2.405876 1.220773 0.000000 10 N 2.904739 2.476104 1.373581 2.269142 0.000000 11 C 2.540887 3.100145 4.519259 5.232742 5.254558 12 O 3.196192 3.179151 4.576503 5.049926 5.565636 13 O 3.320869 4.145485 5.409560 6.129309 5.999842 14 H 5.318310 6.666877 7.770590 8.935047 7.577639 15 H 4.864089 6.305664 7.132846 8.342704 6.669634 16 H 4.803192 6.294207 7.335542 8.477437 7.137807 17 H 3.119842 4.499866 5.700987 6.724889 5.847086 18 H 2.159233 2.765306 4.222044 5.147743 4.734867 19 H 1.095145 2.179081 2.913059 4.116208 2.756295 20 H 1.096673 2.179036 2.864110 3.877015 2.997969 21 H 2.169283 1.099193 2.129910 2.843988 3.008507 22 H 2.183163 1.092802 2.109703 2.522855 3.291931 23 H 3.915091 3.384681 2.036019 2.476955 1.011556 24 H 2.616843 2.659373 2.089591 3.167728 1.008964 25 H 4.089364 4.675716 5.903486 6.469600 6.627974 11 12 13 14 15 11 C 0.000000 12 O 1.209267 0.000000 13 O 1.352834 2.250755 0.000000 14 H 5.415232 6.428284 5.396524 0.000000 15 H 5.643822 6.756304 5.585840 1.762624 0.000000 16 H 4.791529 5.948937 4.406437 1.781184 1.782127 17 H 2.571801 3.762248 2.208946 3.321143 3.391899 18 H 2.111270 2.606191 3.210495 4.475093 4.762962 19 H 3.435011 4.150579 4.157474 4.893845 4.252109 20 H 2.787117 3.558088 3.154184 5.634220 4.980286 21 H 3.464150 3.380789 4.688134 6.662071 6.476703 22 H 2.774914 2.540600 3.802833 7.212511 6.987898 23 H 6.235727 6.492904 6.961999 8.463951 7.464239 24 H 5.136432 5.616863 5.849630 6.745323 5.773420 25 H 1.884152 2.291716 0.978255 6.254073 6.528378 16 17 18 19 20 16 H 0.000000 17 H 2.269791 0.000000 18 H 4.500139 2.902757 0.000000 19 H 4.579080 3.380863 2.455009 0.000000 20 H 4.779998 3.078548 3.062081 1.769668 0.000000 21 H 6.578705 4.906253 2.554656 2.508680 3.083622 22 H 6.722828 4.696532 3.091525 3.089792 2.566386 23 H 8.033115 6.823144 5.719515 3.719436 3.940492 24 H 6.392447 5.338547 4.356311 2.115266 2.808143 25 H 5.259928 3.137406 3.929377 5.011146 3.892055 21 22 23 24 25 21 H 0.000000 22 H 1.747226 0.000000 23 H 3.833898 4.112338 0.000000 24 H 3.075444 3.640713 1.726422 0.000000 25 H 5.217332 4.123352 7.558888 6.589450 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.789906 -1.556746 -0.444909 2 6 0 -2.471319 -1.168028 0.208210 3 8 0 -1.939744 -1.856413 1.072567 4 7 0 -1.921149 0.007870 -0.223403 5 6 0 -0.664582 0.502882 0.332257 6 6 0 0.551680 -0.271895 -0.236675 7 6 0 1.883258 0.078699 0.440722 8 6 0 3.132432 -0.645355 -0.074174 9 8 0 4.243416 -0.151191 0.034466 10 7 0 2.938207 -1.873136 -0.658602 11 6 0 -0.524535 2.003432 0.110824 12 8 0 0.165883 2.731765 0.785495 13 8 0 -1.220374 2.440939 -0.963679 14 1 0 -4.570365 -1.589809 0.322052 15 1 0 -3.692390 -2.566910 -0.853227 16 1 0 -4.105649 -0.877767 -1.243084 17 1 0 -2.372708 0.556524 -0.940306 18 1 0 -0.689857 0.352189 1.416017 19 1 0 0.299965 -1.325818 -0.077841 20 1 0 0.610509 -0.102827 -1.318640 21 1 0 1.817644 -0.125453 1.518795 22 1 0 2.103199 1.145663 0.354526 23 1 0 3.770241 -2.412141 -0.859691 24 1 0 2.070465 -2.378309 -0.559443 25 1 0 -1.056080 3.402773 -1.033438 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9583401 0.4520545 0.3352269 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.9059637113 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.410963948 A.U. after 13 cycles Convg = 0.5245D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004540461 RMS 0.000605670 Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.80D-01 RLast= 2.85D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00128 0.00211 0.00246 0.00406 0.01512 Eigenvalues --- 0.01604 0.02160 0.02253 0.02528 0.03164 Eigenvalues --- 0.03264 0.03507 0.03582 0.03848 0.03964 Eigenvalues --- 0.04581 0.04765 0.04992 0.05296 0.05814 Eigenvalues --- 0.07219 0.07306 0.08072 0.08517 0.10407 Eigenvalues --- 0.12312 0.13387 0.15754 0.15961 0.16005 Eigenvalues --- 0.16020 0.16064 0.16149 0.16939 0.18467 Eigenvalues --- 0.20971 0.22055 0.22553 0.23656 0.24542 Eigenvalues --- 0.24874 0.25032 0.25130 0.25963 0.27183 Eigenvalues --- 0.27451 0.30799 0.34043 0.34288 0.34322 Eigenvalues --- 0.34363 0.34517 0.34588 0.34636 0.34732 Eigenvalues --- 0.37606 0.38654 0.39297 0.48247 0.60886 Eigenvalues --- 0.61066 0.62067 0.64626 0.69534 0.74406 Eigenvalues --- 0.89902 0.93603 1.00636 1.018671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.388 < 0.620 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.09571 -0.12366 -0.13217 0.15593 0.00418 Cosine: 0.998 > 0.670 Length: 1.144 GDIIS step was calculated using 5 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.01733440 RMS(Int)= 0.00022138 Iteration 2 RMS(Cart)= 0.00037283 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87607 -0.00065 -0.00009 0.00027 0.00018 2.87625 R2 2.06874 -0.00007 -0.00003 -0.00024 -0.00026 2.06848 R3 2.06721 0.00008 0.00003 0.00010 0.00014 2.06735 R4 2.06818 -0.00001 -0.00000 0.00007 0.00007 2.06825 R5 2.31718 0.00058 0.00011 0.00004 0.00015 2.31732 R6 2.58534 -0.00111 -0.00017 -0.00054 -0.00071 2.58463 R7 2.75975 -0.00172 -0.00017 0.00022 0.00006 2.75980 R8 1.90748 -0.00009 0.00001 -0.00041 -0.00040 1.90708 R9 2.92954 0.00130 0.00042 -0.00089 -0.00047 2.92907 R10 2.87853 -0.00086 -0.00012 0.00006 -0.00006 2.87847 R11 2.06827 0.00004 0.00007 -0.00025 -0.00019 2.06808 R12 2.89990 -0.00014 0.00001 0.00084 0.00085 2.90075 R13 2.06952 -0.00009 -0.00002 -0.00034 -0.00036 2.06917 R14 2.07241 0.00019 0.00004 -0.00012 -0.00008 2.07234 R15 2.89678 -0.00111 -0.00022 -0.00004 -0.00026 2.89652 R16 2.07717 0.00008 0.00004 0.00021 0.00026 2.07743 R17 2.06510 -0.00022 -0.00013 -0.00015 -0.00028 2.06482 R18 2.30693 0.00062 0.00004 -0.00021 -0.00017 2.30676 R19 2.59569 -0.00111 0.00004 0.00089 0.00093 2.59662 R20 1.91156 -0.00032 0.00000 -0.00014 -0.00014 1.91142 R21 1.90667 0.00000 0.00005 0.00008 0.00013 1.90680 R22 2.28518 -0.00082 0.00008 -0.00032 -0.00024 2.28494 R23 2.55649 0.00454 -0.00015 0.00146 0.00131 2.55780 R24 1.84863 -0.00188 -0.00009 -0.00053 -0.00062 1.84801 A1 1.90152 -0.00039 -0.00012 0.00124 0.00111 1.90263 A2 1.89526 0.00041 0.00019 -0.00113 -0.00093 1.89432 A3 1.98719 -0.00014 -0.00015 -0.00016 -0.00030 1.98689 A4 1.87252 0.00002 0.00003 0.00032 0.00035 1.87287 A5 1.90075 0.00014 0.00004 0.00038 0.00042 1.90118 A6 1.90328 -0.00003 0.00001 -0.00062 -0.00062 1.90266 A7 2.13495 -0.00020 -0.00008 -0.00022 -0.00030 2.13465 A8 2.01811 -0.00010 -0.00005 -0.00005 -0.00010 2.01801 A9 2.13008 0.00030 0.00015 0.00027 0.00042 2.13050 A10 2.11451 -0.00005 -0.00015 0.00136 0.00121 2.11572 A11 2.10755 0.00004 0.00011 -0.00056 -0.00044 2.10711 A12 2.06112 0.00002 0.00002 -0.00082 -0.00080 2.06032 A13 1.94552 0.00040 -0.00021 0.00015 -0.00006 1.94546 A14 1.93660 -0.00005 -0.00049 0.00072 0.00023 1.93684 A15 1.88622 -0.00021 0.00021 0.00026 0.00047 1.88669 A16 1.94641 -0.00059 0.00013 -0.00132 -0.00119 1.94523 A17 1.88884 -0.00015 -0.00015 0.00079 0.00064 1.88947 A18 1.85636 0.00061 0.00055 -0.00057 -0.00002 1.85634 A19 1.98734 0.00097 0.00078 -0.00068 0.00010 1.98744 A20 1.82080 -0.00024 -0.00042 0.00122 0.00080 1.82160 A21 1.90404 -0.00043 0.00014 -0.00053 -0.00038 1.90366 A22 1.93402 -0.00034 -0.00037 0.00112 0.00075 1.93476 A23 1.93236 -0.00009 0.00006 0.00003 0.00010 1.93246 A24 1.87945 0.00009 -0.00027 -0.00116 -0.00143 1.87802 A25 2.03860 -0.00066 -0.00057 -0.00211 -0.00268 2.03592 A26 1.91635 0.00006 -0.00005 -0.00072 -0.00077 1.91558 A27 1.94216 0.00020 0.00020 0.00059 0.00079 1.94295 A28 1.86540 0.00026 0.00011 0.00205 0.00216 1.86755 A29 1.84488 0.00022 0.00021 -0.00063 -0.00042 1.84446 A30 1.84493 -0.00003 0.00018 0.00119 0.00137 1.84630 A31 2.11826 0.00022 0.00026 0.00078 0.00104 2.11930 A32 2.03744 -0.00005 -0.00029 -0.00026 -0.00054 2.03690 A33 2.12748 -0.00017 0.00003 -0.00052 -0.00050 2.12699 A34 2.03148 -0.00002 -0.00038 -0.00131 -0.00174 2.02975 A35 2.12626 0.00006 -0.00067 -0.00189 -0.00261 2.12364 A36 2.04896 -0.00006 -0.00040 -0.00268 -0.00314 2.04582 A37 2.17087 0.00063 -0.00024 0.00048 0.00023 2.17111 A38 1.96790 0.00014 0.00028 -0.00074 -0.00047 1.96743 A39 2.14363 -0.00077 -0.00001 0.00006 0.00005 2.14368 A40 1.86317 -0.00077 -0.00014 0.00097 0.00083 1.86400 D1 1.08188 0.00016 0.00064 0.00002 0.00067 1.08255 D2 -2.05005 -0.00002 -0.00064 -0.00060 -0.00124 -2.05128 D3 -0.95229 0.00012 0.00057 -0.00041 0.00015 -0.95213 D4 2.19897 -0.00006 -0.00071 -0.00104 -0.00175 2.19722 D5 -3.07613 -0.00004 0.00052 0.00131 0.00182 -3.07430 D6 0.07513 -0.00022 -0.00076 0.00068 -0.00008 0.07505 D7 3.13032 -0.00027 -0.00013 0.00483 0.00470 3.13501 D8 -0.01615 -0.00020 -0.00027 0.00031 0.00004 -0.01611 D9 -0.00164 -0.00045 -0.00140 0.00421 0.00280 0.00116 D10 3.13507 -0.00038 -0.00154 -0.00031 -0.00185 3.13322 D11 1.33297 0.00030 -0.00389 -0.00323 -0.00712 1.32585 D12 -2.76951 -0.00021 -0.00425 -0.00430 -0.00855 -2.77806 D13 -0.74054 0.00037 -0.00372 -0.00444 -0.00816 -0.74871 D14 -1.80387 0.00024 -0.00375 0.00116 -0.00259 -1.80646 D15 0.37683 -0.00027 -0.00411 0.00009 -0.00402 0.37282 D16 2.40580 0.00031 -0.00358 -0.00005 -0.00363 2.40217 D17 -3.01220 0.00015 0.00286 0.00783 0.01069 -3.00152 D18 -0.90163 0.00012 0.00256 0.00964 0.01219 -0.88943 D19 1.10280 -0.00010 0.00210 0.00868 0.01078 1.11358 D20 1.09577 0.00036 0.00355 0.00776 0.01132 1.10709 D21 -3.07684 0.00032 0.00325 0.00957 0.01283 -3.06402 D22 -1.07241 0.00011 0.00280 0.00861 0.01141 -1.06100 D23 -0.94025 0.00004 0.00290 0.00873 0.01163 -0.92863 D24 1.17032 0.00001 0.00260 0.01053 0.01314 1.18346 D25 -3.10843 -0.00021 0.00215 0.00958 0.01173 -3.09671 D26 2.72794 -0.00012 0.00170 -0.01426 -0.01256 2.71538 D27 -0.45516 -0.00010 0.00252 -0.01977 -0.01725 -0.47241 D28 -1.37504 -0.00008 0.00115 -0.01450 -0.01335 -1.38839 D29 1.72504 -0.00006 0.00198 -0.02001 -0.01804 1.70700 D30 0.68064 -0.00020 0.00137 -0.01461 -0.01324 0.66740 D31 -2.50246 -0.00018 0.00219 -0.02012 -0.01793 -2.52039 D32 -3.13752 -0.00002 -0.00240 0.01143 0.00904 -3.12848 D33 1.01908 0.00006 -0.00208 0.01083 0.00875 1.02783 D34 -1.01732 -0.00006 -0.00239 0.00945 0.00707 -1.01025 D35 1.09959 -0.00010 -0.00211 0.00954 0.00744 1.10703 D36 -1.02700 -0.00002 -0.00179 0.00894 0.00715 -1.01985 D37 -3.06340 -0.00014 -0.00210 0.00757 0.00547 -3.05793 D38 -0.98466 0.00007 -0.00158 0.01025 0.00868 -0.97598 D39 -3.11125 0.00015 -0.00126 0.00965 0.00839 -3.10286 D40 1.13554 0.00003 -0.00157 0.00828 0.00671 1.14224 D41 2.69308 -0.00031 -0.00614 -0.03919 -0.04532 2.64776 D42 -0.45052 -0.00013 -0.00533 -0.03784 -0.04317 -0.49368 D43 -1.43710 -0.00047 -0.00651 -0.03995 -0.04647 -1.48357 D44 1.70249 -0.00029 -0.00571 -0.03861 -0.04432 1.65817 D45 0.52261 -0.00030 -0.00617 -0.03801 -0.04419 0.47842 D46 -2.62099 -0.00012 -0.00537 -0.03666 -0.04203 -2.66302 D47 -2.97376 -0.00006 0.00114 0.00592 0.00704 -2.96671 D48 -0.25329 -0.00014 -0.00270 -0.01008 -0.01277 -0.26607 D49 0.16582 0.00013 0.00195 0.00727 0.00921 0.17503 D50 2.88628 0.00004 -0.00189 -0.00873 -0.01061 2.87567 D51 -3.12297 0.00019 -0.00017 0.00156 0.00138 -3.12159 D52 -0.02213 0.00025 0.00062 -0.00384 -0.00322 -0.02535 Item Value Threshold Converged? Maximum Force 0.004540 0.002500 NO RMS Force 0.000606 0.001667 YES Maximum Displacement 0.094064 0.010000 NO RMS Displacement 0.017324 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522046 0.000000 3 O 2.411516 1.226275 0.000000 4 N 2.447003 1.367727 2.270552 0.000000 5 C 3.823067 2.464610 2.783727 1.460425 0.000000 6 C 4.528661 3.181135 3.225856 2.488405 1.549997 7 C 5.964448 4.529478 4.321201 3.862174 2.585439 8 C 6.984095 5.628884 5.331246 5.095618 3.986248 9 O 8.158111 6.786194 6.495199 6.163105 4.953689 10 N 6.734089 5.518776 5.161347 5.234505 4.432997 11 C 4.864058 3.724206 4.225490 2.458755 1.523222 12 O 5.961709 4.742811 5.058887 3.574931 2.421377 13 O 4.787724 4.001602 4.815963 2.642933 2.396917 14 H 1.094593 2.144824 2.749582 3.142147 4.433836 15 H 1.093994 2.138262 2.698126 3.186626 4.469976 16 H 1.094472 2.204795 3.318163 2.567774 4.027923 17 H 2.591324 2.073572 3.171555 1.009184 2.130095 18 H 4.092618 2.639032 2.567746 2.079320 1.094381 19 H 4.102211 2.782627 2.567219 2.589978 2.108042 20 H 4.717882 3.602906 3.912096 2.764940 2.171611 21 H 6.100739 4.593832 4.144605 4.124950 2.825679 22 H 6.529571 5.123664 5.076388 4.222787 2.839466 23 H 7.617590 6.451219 6.042989 6.223818 5.444196 24 H 5.928445 4.767861 4.344909 4.684663 4.087730 25 H 5.699738 4.948737 5.740168 3.599209 3.229462 6 7 8 9 10 6 C 0.000000 7 C 1.535013 0.000000 8 C 2.610801 1.532770 0.000000 9 O 3.694666 2.406370 1.220685 0.000000 10 N 2.912347 2.475980 1.374071 2.269191 0.000000 11 C 2.539630 3.105436 4.518329 5.220627 5.263600 12 O 3.200756 3.192947 4.586033 5.051381 5.581698 13 O 3.310089 4.142081 5.394414 6.096151 5.999369 14 H 5.316123 6.662225 7.764424 8.928678 7.570371 15 H 4.856999 6.295662 7.120369 8.326970 6.659322 16 H 4.799711 6.290765 7.328619 8.462235 7.138949 17 H 3.120083 4.502317 5.699722 6.712118 5.858130 18 H 2.159419 2.761086 4.220954 5.148764 4.733551 19 H 1.094957 2.179874 2.914405 4.116932 2.758318 20 H 1.096633 2.179473 2.858128 3.852396 3.015985 21 H 2.169218 1.099330 2.131522 2.864095 2.991106 22 H 2.184015 1.092655 2.109155 2.513998 3.299518 23 H 3.922045 3.383456 2.035335 2.475855 1.011481 24 H 2.641229 2.658163 2.088622 3.166122 1.009034 25 H 4.080501 4.675390 5.890453 6.436441 6.630212 11 12 13 14 15 11 C 0.000000 12 O 1.209138 0.000000 13 O 1.353530 2.251295 0.000000 14 H 5.420967 6.430638 5.411813 0.000000 15 H 5.641979 6.753601 5.586200 1.762799 0.000000 16 H 4.791162 5.946070 4.412220 1.781369 1.781823 17 H 2.570564 3.758795 2.213861 3.321265 3.389835 18 H 2.111160 2.602921 3.215038 4.481539 4.766184 19 H 3.433991 4.156621 4.145331 4.885514 4.238000 20 H 2.779978 3.556253 3.133352 5.637200 4.979023 21 H 3.479618 3.407832 4.696464 6.652790 6.460499 22 H 2.779368 2.551128 3.803059 7.210177 6.981644 23 H 6.242519 6.506554 6.958045 8.459368 7.457360 24 H 5.159046 5.639237 5.872332 6.746803 5.778746 25 H 1.885076 2.293121 0.977926 6.268714 6.527954 16 17 18 19 20 16 H 0.000000 17 H 2.268626 0.000000 18 H 4.502239 2.901688 0.000000 19 H 4.567967 3.374752 2.461304 0.000000 20 H 4.781882 3.083104 3.061756 1.768559 0.000000 21 H 6.571583 4.907854 2.554341 2.506461 3.083591 22 H 6.723660 4.702424 3.079384 3.090464 2.569904 23 H 8.036225 6.834405 5.719446 3.724416 3.955359 24 H 6.414268 5.371435 4.355755 2.129387 2.859916 25 H 5.264133 3.139871 3.933303 5.000994 3.872182 21 22 23 24 25 21 H 0.000000 22 H 1.748125 0.000000 23 H 3.817816 4.116450 0.000000 24 H 3.039991 3.650185 1.724768 0.000000 25 H 5.230818 4.126753 7.556800 6.614001 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786414 -1.556272 -0.453392 2 6 0 -2.469835 -1.167789 0.204123 3 8 0 -1.936678 -1.861372 1.063447 4 7 0 -1.922837 0.012176 -0.219141 5 6 0 -0.665638 0.506049 0.336182 6 6 0 0.549681 -0.268126 -0.234910 7 6 0 1.880153 0.070102 0.451901 8 6 0 3.127923 -0.647009 -0.075551 9 8 0 4.234561 -0.137362 -0.000139 10 7 0 2.937074 -1.887353 -0.635189 11 6 0 -0.524162 2.006509 0.115257 12 8 0 0.157341 2.736087 0.797375 13 8 0 -1.203206 2.441288 -0.971900 14 1 0 -4.568302 -1.598115 0.311483 15 1 0 -3.683756 -2.562908 -0.869284 16 1 0 -4.102843 -0.872893 -1.247579 17 1 0 -2.375350 0.563590 -0.933022 18 1 0 -0.689986 0.354951 1.419808 19 1 0 0.292931 -1.322568 -0.089439 20 1 0 0.613759 -0.088328 -1.314804 21 1 0 1.811060 -0.153113 1.526112 22 1 0 2.102252 1.137781 0.383858 23 1 0 3.772186 -2.420995 -0.837449 24 1 0 2.080949 -2.403853 -0.499443 25 1 0 -1.038956 3.402780 -1.041864 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9553256 0.4533166 0.3355414 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.9030630903 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.411054553 A.U. after 11 cycles Convg = 0.8870D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004027285 RMS 0.000573845 Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.15D+00 RLast= 1.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00036 0.00169 0.00271 0.00415 0.01512 Eigenvalues --- 0.01567 0.02163 0.02213 0.02594 0.03173 Eigenvalues --- 0.03268 0.03552 0.03605 0.03852 0.03940 Eigenvalues --- 0.04506 0.04773 0.05154 0.05614 0.05768 Eigenvalues --- 0.07019 0.07350 0.08074 0.08645 0.10474 Eigenvalues --- 0.12231 0.13373 0.15787 0.15936 0.15997 Eigenvalues --- 0.16006 0.16087 0.16154 0.17008 0.18502 Eigenvalues --- 0.19450 0.22170 0.22845 0.23923 0.24716 Eigenvalues --- 0.24979 0.25086 0.25857 0.26219 0.27143 Eigenvalues --- 0.29155 0.30202 0.34046 0.34288 0.34343 Eigenvalues --- 0.34369 0.34521 0.34588 0.34621 0.34734 Eigenvalues --- 0.37709 0.38968 0.39676 0.44886 0.57170 Eigenvalues --- 0.61023 0.61150 0.63090 0.66303 0.71174 Eigenvalues --- 0.75153 0.93144 0.95794 1.016031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.958 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 4.25809 -3.25809 Cosine: 0.958 > 0.500 Length: 1.339 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.09160722 RMS(Int)= 0.02843178 Iteration 2 RMS(Cart)= 0.05551795 RMS(Int)= 0.00227125 Iteration 3 RMS(Cart)= 0.00322159 RMS(Int)= 0.00046444 Iteration 4 RMS(Cart)= 0.00000657 RMS(Int)= 0.00046442 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87625 -0.00066 0.00058 -0.00033 0.00025 2.87651 R2 2.06848 -0.00001 -0.00086 -0.00041 -0.00127 2.06721 R3 2.06735 0.00004 0.00045 0.00023 0.00067 2.06802 R4 2.06825 -0.00003 0.00022 0.00006 0.00028 2.06853 R5 2.31732 0.00054 0.00048 0.00051 0.00099 2.31831 R6 2.58463 -0.00088 -0.00233 -0.00225 -0.00458 2.58006 R7 2.75980 -0.00169 0.00019 -0.00176 -0.00158 2.75823 R8 1.90708 0.00014 -0.00129 -0.00031 -0.00161 1.90547 R9 2.92907 0.00137 -0.00152 0.00134 -0.00018 2.92889 R10 2.87847 -0.00107 -0.00018 -0.00268 -0.00286 2.87561 R11 2.06808 0.00009 -0.00060 -0.00042 -0.00103 2.06705 R12 2.90075 -0.00038 0.00277 0.00074 0.00351 2.90426 R13 2.06917 -0.00009 -0.00116 -0.00118 -0.00234 2.06683 R14 2.07234 0.00020 -0.00025 0.00009 -0.00015 2.07218 R15 2.89652 -0.00122 -0.00085 -0.00366 -0.00451 2.89201 R16 2.07743 0.00010 0.00084 0.00123 0.00207 2.07950 R17 2.06482 -0.00017 -0.00090 -0.00085 -0.00175 2.06307 R18 2.30676 0.00071 -0.00054 -0.00002 -0.00056 2.30620 R19 2.59662 -0.00113 0.00301 0.00276 0.00577 2.60239 R20 1.91142 -0.00015 -0.00046 0.00015 -0.00031 1.91111 R21 1.90680 0.00018 0.00043 0.00148 0.00191 1.90871 R22 2.28494 -0.00074 -0.00079 -0.00061 -0.00141 2.28353 R23 2.55780 0.00403 0.00428 0.00417 0.00846 2.56626 R24 1.84801 -0.00162 -0.00203 -0.00215 -0.00418 1.84384 A1 1.90263 -0.00046 0.00362 -0.00014 0.00349 1.90612 A2 1.89432 0.00046 -0.00305 0.00026 -0.00279 1.89154 A3 1.98689 -0.00011 -0.00098 -0.00058 -0.00156 1.98532 A4 1.87287 0.00001 0.00115 0.00073 0.00188 1.87475 A5 1.90118 0.00013 0.00138 0.00050 0.00188 1.90306 A6 1.90266 -0.00002 -0.00201 -0.00070 -0.00272 1.89994 A7 2.13465 -0.00014 -0.00098 -0.00048 -0.00149 2.13316 A8 2.01801 -0.00008 -0.00033 0.00012 -0.00024 2.01777 A9 2.13050 0.00022 0.00136 0.00042 0.00175 2.13225 A10 2.11572 -0.00020 0.00396 0.00137 0.00518 2.12090 A11 2.10711 0.00009 -0.00144 -0.00076 -0.00234 2.10476 A12 2.06032 0.00012 -0.00261 -0.00075 -0.00351 2.05681 A13 1.94546 0.00055 -0.00020 0.00134 0.00107 1.94653 A14 1.93684 -0.00020 0.00076 -0.00490 -0.00417 1.93266 A15 1.88669 -0.00017 0.00154 0.00414 0.00567 1.89236 A16 1.94523 -0.00064 -0.00387 -0.00677 -0.01066 1.93456 A17 1.88947 -0.00016 0.00207 0.00333 0.00539 1.89487 A18 1.85634 0.00064 -0.00006 0.00358 0.00354 1.85989 A19 1.98744 0.00057 0.00032 -0.00362 -0.00331 1.98413 A20 1.82160 -0.00009 0.00260 0.00614 0.00873 1.83033 A21 1.90366 -0.00022 -0.00125 0.00188 0.00063 1.90429 A22 1.93476 -0.00027 0.00243 0.00156 0.00398 1.93874 A23 1.93246 -0.00007 0.00032 -0.00103 -0.00072 1.93174 A24 1.87802 0.00006 -0.00466 -0.00468 -0.00934 1.86869 A25 2.03592 -0.00087 -0.00873 -0.01574 -0.02454 2.01138 A26 1.91558 0.00010 -0.00251 -0.00334 -0.00579 1.90978 A27 1.94295 0.00018 0.00257 0.00258 0.00508 1.94803 A28 1.86755 0.00033 0.00703 0.00902 0.01593 1.88349 A29 1.84446 0.00036 -0.00138 0.00207 0.00061 1.84507 A30 1.84630 -0.00002 0.00446 0.00798 0.01239 1.85869 A31 2.11930 0.00046 0.00339 0.00799 0.01137 2.13067 A32 2.03690 -0.00046 -0.00177 -0.00777 -0.00955 2.02735 A33 2.12699 0.00000 -0.00162 -0.00022 -0.00185 2.12514 A34 2.02975 -0.00003 -0.00566 -0.00619 -0.01447 2.01528 A35 2.12364 -0.00001 -0.00851 -0.01039 -0.02147 2.10218 A36 2.04582 0.00004 -0.01023 -0.00938 -0.02267 2.02315 A37 2.17111 0.00070 0.00076 0.00257 0.00326 2.17436 A38 1.96743 -0.00007 -0.00153 -0.00363 -0.00524 1.96220 A39 2.14368 -0.00062 0.00016 0.00084 0.00092 2.14460 A40 1.86400 -0.00093 0.00271 -0.00101 0.00170 1.86570 D1 1.08255 0.00013 0.00217 0.00262 0.00478 1.08733 D2 -2.05128 0.00002 -0.00402 -0.00422 -0.00824 -2.05952 D3 -0.95213 0.00012 0.00050 0.00168 0.00219 -0.94995 D4 2.19722 0.00000 -0.00569 -0.00515 -0.01083 2.18638 D5 -3.07430 -0.00012 0.00594 0.00277 0.00870 -3.06560 D6 0.07505 -0.00023 -0.00026 -0.00406 -0.00432 0.07073 D7 3.13501 -0.00033 0.01530 0.00549 0.02080 -3.12737 D8 -0.01611 -0.00025 0.00013 -0.01121 -0.01108 -0.02719 D9 0.00116 -0.00044 0.00913 -0.00132 0.00781 0.00896 D10 3.13322 -0.00037 -0.00603 -0.01803 -0.02407 3.10914 D11 1.32585 0.00039 -0.02321 -0.00622 -0.02942 1.29642 D12 -2.77806 -0.00019 -0.02785 -0.01773 -0.04558 -2.82364 D13 -0.74871 0.00037 -0.02660 -0.01370 -0.04029 -0.78900 D14 -1.80646 0.00031 -0.00845 0.01005 0.00161 -1.80485 D15 0.37282 -0.00026 -0.01308 -0.00146 -0.01455 0.35827 D16 2.40217 0.00030 -0.01183 0.00258 -0.00926 2.39291 D17 -3.00152 0.00000 0.03482 -0.00930 0.02552 -2.97600 D18 -0.88943 -0.00007 0.03973 -0.00532 0.03442 -0.85502 D19 1.11358 -0.00015 0.03513 -0.00679 0.02834 1.14192 D20 1.10709 0.00033 0.03687 0.00119 0.03805 1.14514 D21 -3.06402 0.00026 0.04179 0.00517 0.04695 -3.01707 D22 -1.06100 0.00018 0.03719 0.00370 0.04087 -1.02012 D23 -0.92863 0.00002 0.03788 -0.00133 0.03656 -0.89206 D24 1.18346 -0.00005 0.04280 0.00265 0.04546 1.22892 D25 -3.09671 -0.00013 0.03820 0.00117 0.03939 -3.05732 D26 2.71538 -0.00019 -0.04093 -0.05982 -0.10077 2.61461 D27 -0.47241 0.00001 -0.05621 -0.06513 -0.12137 -0.59377 D28 -1.38839 -0.00010 -0.04350 -0.06675 -0.11022 -1.49861 D29 1.70700 0.00010 -0.05878 -0.07206 -0.13081 1.57619 D30 0.66740 -0.00026 -0.04313 -0.06426 -0.10739 0.56001 D31 -2.52039 -0.00006 -0.05841 -0.06957 -0.12798 -2.64837 D32 -3.12848 -0.00006 0.02944 -0.00790 0.02159 -3.10689 D33 1.02783 0.00005 0.02850 -0.00568 0.02276 1.05059 D34 -1.01025 -0.00009 0.02302 -0.01497 0.00806 -1.00219 D35 1.10703 -0.00013 0.02423 -0.01443 0.00984 1.11687 D36 -1.01985 -0.00002 0.02328 -0.01221 0.01101 -1.00884 D37 -3.05793 -0.00016 0.01781 -0.02150 -0.00368 -3.06161 D38 -0.97598 0.00002 0.02827 -0.00890 0.01941 -0.95657 D39 -3.10286 0.00014 0.02733 -0.00669 0.02058 -3.08228 D40 1.14224 -0.00001 0.02185 -0.01598 0.00589 1.14813 D41 2.64776 -0.00028 -0.14767 -0.17386 -0.32145 2.32631 D42 -0.49368 -0.00018 -0.14065 -0.17298 -0.31352 -0.80721 D43 -1.48357 -0.00049 -0.15140 -0.18198 -0.33349 -1.81706 D44 1.65817 -0.00039 -0.14438 -0.18110 -0.32556 1.33261 D45 0.47842 -0.00021 -0.14396 -0.16816 -0.31214 0.16629 D46 -2.66302 -0.00011 -0.13694 -0.16728 -0.30421 -2.96723 D47 -2.96671 -0.00006 0.02295 0.02539 0.04764 -2.91907 D48 -0.26607 -0.00007 -0.04162 -0.04128 -0.08217 -0.34823 D49 0.17503 0.00004 0.03001 0.02627 0.05555 0.23057 D50 2.87567 0.00003 -0.03456 -0.04040 -0.07427 2.80141 D51 -3.12159 0.00013 0.00450 0.00448 0.00896 -3.11262 D52 -0.02535 0.00037 -0.01049 -0.00068 -0.01115 -0.03650 Item Value Threshold Converged? Maximum Force 0.004027 0.002500 NO RMS Force 0.000574 0.001667 YES Maximum Displacement 0.718282 0.010000 NO RMS Displacement 0.136620 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522181 0.000000 3 O 2.411102 1.226798 0.000000 4 N 2.444928 1.365306 2.269945 0.000000 5 C 3.822461 2.465366 2.789136 1.459591 0.000000 6 C 4.512936 3.169082 3.208192 2.488551 1.549904 7 C 5.945638 4.511715 4.292373 3.859966 2.584125 8 C 6.940742 5.593481 5.288662 5.075364 3.970600 9 O 8.055786 6.717201 6.472495 6.073682 4.892177 10 N 6.746053 5.512296 5.072645 5.293006 4.469852 11 C 4.862123 3.725853 4.238184 2.453285 1.521706 12 O 5.938159 4.728819 5.064831 3.552838 2.421398 13 O 4.826619 4.033267 4.845437 2.671009 2.395083 14 H 1.093920 2.146999 2.753212 3.144732 4.443664 15 H 1.094350 2.136582 2.694190 3.179543 4.460385 16 H 1.094619 2.203947 3.317261 2.564656 4.023438 17 H 2.586331 2.069332 3.169051 1.008334 2.126515 18 H 4.112537 2.659924 2.603593 2.082320 1.093836 19 H 4.073647 2.764003 2.547174 2.583826 2.113879 20 H 4.714598 3.604108 3.904735 2.778928 2.171933 21 H 6.068115 4.562447 4.099525 4.114256 2.829247 22 H 6.521742 5.113229 5.053691 4.227367 2.838121 23 H 7.648482 6.462440 5.980983 6.286701 5.478334 24 H 6.102978 4.884216 4.300017 4.887893 4.211353 25 H 5.728510 4.972791 5.768287 3.614985 3.226960 6 7 8 9 10 6 C 0.000000 7 C 1.536870 0.000000 8 C 2.590397 1.530385 0.000000 9 O 3.606115 2.411470 1.220388 0.000000 10 N 2.980648 2.469167 1.377126 2.270491 0.000000 11 C 2.529050 3.112404 4.500774 5.122453 5.330233 12 O 3.239174 3.268492 4.655759 5.082732 5.692765 13 O 3.226128 4.073388 5.266203 5.820570 6.014984 14 H 5.306822 6.648788 7.727862 8.860764 7.550993 15 H 4.827087 6.261809 7.057797 8.200580 6.654621 16 H 4.786082 6.277521 7.288449 8.326748 7.200687 17 H 3.117141 4.503562 5.676660 6.581856 5.956570 18 H 2.162954 2.747996 4.210392 5.156251 4.702901 19 H 1.093721 2.183447 2.896599 4.066074 2.775643 20 H 1.096552 2.180533 2.823393 3.657658 3.188125 21 H 2.167412 1.100426 2.142223 3.004817 2.853791 22 H 2.188589 1.091730 2.106889 2.480307 3.333374 23 H 3.980734 3.369064 2.029026 2.467713 1.011318 24 H 2.847563 2.639813 2.079986 3.153741 1.010048 25 H 4.009447 4.620467 5.775048 6.163255 6.661767 11 12 13 14 15 11 C 0.000000 12 O 1.208394 0.000000 13 O 1.358004 2.255211 0.000000 14 H 5.440809 6.417776 5.498090 0.000000 15 H 5.624774 6.727341 5.582058 1.763761 0.000000 16 H 4.779366 5.909356 4.445685 1.782137 1.780503 17 H 2.557572 3.725800 2.247148 3.324586 3.376232 18 H 2.112131 2.582423 3.244000 4.511702 4.784341 19 H 3.427779 4.195707 4.068106 4.863132 4.194699 20 H 2.749144 3.579192 2.994551 5.639460 4.958835 21 H 3.515313 3.509247 4.678333 6.625549 6.412166 22 H 2.791304 2.635133 3.747078 7.208814 6.958542 23 H 6.292512 6.601437 6.948070 8.459359 7.477069 24 H 5.309563 5.764463 6.050923 6.844348 5.961812 25 H 1.888500 2.299263 0.975716 6.346665 6.516437 16 17 18 19 20 16 H 0.000000 17 H 2.261999 0.000000 18 H 4.512440 2.899829 0.000000 19 H 4.539935 3.359439 2.491030 0.000000 20 H 4.781127 3.092195 3.063434 1.761438 0.000000 21 H 6.546668 4.903854 2.547952 2.502478 3.082118 22 H 6.722667 4.715171 3.050878 3.094635 2.576804 23 H 8.112027 6.932269 5.695617 3.755630 4.098980 24 H 6.675004 5.649679 4.327818 2.306632 3.267727 25 H 5.283402 3.153836 3.957189 4.934084 3.746415 21 22 23 24 25 21 H 0.000000 22 H 1.756422 0.000000 23 H 3.695938 4.125532 0.000000 24 H 2.767918 3.672655 1.713447 0.000000 25 H 5.231280 4.083143 7.557862 6.793225 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.770395 -1.540079 -0.526887 2 6 0 -2.464168 -1.167909 0.160353 3 8 0 -1.923821 -1.903230 0.980329 4 7 0 -1.929569 0.035487 -0.200346 5 6 0 -0.671288 0.511824 0.365547 6 6 0 0.542819 -0.246226 -0.229018 7 6 0 1.867825 0.048477 0.491730 8 6 0 3.098898 -0.644950 -0.096228 9 8 0 4.142688 -0.047250 -0.302639 10 7 0 2.959686 -1.983244 -0.389595 11 6 0 -0.523961 2.012903 0.163933 12 8 0 0.075825 2.749628 0.910731 13 8 0 -1.075047 2.435418 -1.003098 14 1 0 -4.558228 -1.637203 0.225807 15 1 0 -3.645282 -2.519704 -0.998355 16 1 0 -4.089514 -0.819820 -1.286875 17 1 0 -2.379342 0.608580 -0.897487 18 1 0 -0.692266 0.342893 1.446056 19 1 0 0.278946 -1.304694 -0.150012 20 1 0 0.623108 -0.013438 -1.297563 21 1 0 1.783909 -0.248923 1.547879 22 1 0 2.099226 1.115393 0.487580 23 1 0 3.820203 -2.477517 -0.584452 24 1 0 2.225398 -2.527707 0.040032 25 1 0 -0.912508 3.395684 -1.062190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9393675 0.4614005 0.3381720 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.3146500679 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.411530865 A.U. after 15 cycles Convg = 0.4727D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002622632 RMS 0.000640392 Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 8.56D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00053 0.00165 0.00286 0.00408 0.01509 Eigenvalues --- 0.01527 0.02133 0.02263 0.02561 0.03179 Eigenvalues --- 0.03270 0.03553 0.03849 0.04001 0.04031 Eigenvalues --- 0.04714 0.04831 0.05192 0.05564 0.05896 Eigenvalues --- 0.06922 0.07362 0.08073 0.08756 0.10324 Eigenvalues --- 0.12158 0.13268 0.15774 0.15902 0.15985 Eigenvalues --- 0.16004 0.16105 0.16159 0.16939 0.18001 Eigenvalues --- 0.18854 0.22279 0.22849 0.23845 0.24729 Eigenvalues --- 0.25015 0.25083 0.26006 0.26293 0.27151 Eigenvalues --- 0.29005 0.30780 0.34057 0.34275 0.34345 Eigenvalues --- 0.34378 0.34515 0.34581 0.34636 0.34790 Eigenvalues --- 0.37346 0.38228 0.39227 0.44114 0.56644 Eigenvalues --- 0.61052 0.61178 0.64017 0.66526 0.70840 Eigenvalues --- 0.75221 0.93145 0.95666 1.016471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.956 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.95492 0.04508 Cosine: 0.956 > 0.500 Length: 1.033 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04774384 RMS(Int)= 0.00143958 Iteration 2 RMS(Cart)= 0.00187151 RMS(Int)= 0.00002919 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00002913 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87651 -0.00054 -0.00001 -0.00122 -0.00123 2.87527 R2 2.06721 0.00034 0.00006 -0.00004 0.00002 2.06723 R3 2.06802 -0.00018 -0.00003 -0.00002 -0.00005 2.06797 R4 2.06853 -0.00009 -0.00001 0.00000 -0.00001 2.06852 R5 2.31831 0.00016 -0.00004 0.00035 0.00030 2.31861 R6 2.58006 0.00089 0.00021 -0.00133 -0.00112 2.57893 R7 2.75823 -0.00090 0.00007 -0.00407 -0.00400 2.75423 R8 1.90547 0.00112 0.00007 -0.00009 -0.00002 1.90546 R9 2.92889 0.00125 0.00001 0.00386 0.00387 2.93277 R10 2.87561 -0.00103 0.00013 -0.00326 -0.00313 2.87248 R11 2.06705 0.00013 0.00005 -0.00102 -0.00097 2.06608 R12 2.90426 -0.00099 -0.00016 0.00018 0.00003 2.90429 R13 2.06683 0.00006 0.00011 -0.00013 -0.00002 2.06681 R14 2.07218 0.00018 0.00001 0.00050 0.00051 2.07269 R15 2.89201 -0.00121 0.00020 -0.00382 -0.00361 2.88840 R16 2.07950 -0.00023 -0.00009 -0.00030 -0.00039 2.07911 R17 2.06307 0.00024 0.00008 0.00010 0.00018 2.06325 R18 2.30620 0.00083 0.00003 0.00040 0.00043 2.30663 R19 2.60239 -0.00046 -0.00026 0.00079 0.00053 2.60292 R20 1.91111 0.00072 0.00001 -0.00003 -0.00002 1.91110 R21 1.90871 0.00088 -0.00009 0.00088 0.00079 1.90951 R22 2.28353 -0.00029 0.00006 -0.00140 -0.00133 2.28220 R23 2.56626 0.00101 -0.00038 0.00949 0.00911 2.57537 R24 1.84384 0.00028 0.00019 -0.00250 -0.00231 1.84153 A1 1.90612 -0.00058 -0.00016 -0.00157 -0.00173 1.90439 A2 1.89154 0.00051 0.00013 0.00180 0.00193 1.89346 A3 1.98532 0.00009 0.00007 -0.00044 -0.00037 1.98496 A4 1.87475 -0.00007 -0.00008 0.00029 0.00021 1.87495 A5 1.90306 -0.00002 -0.00008 -0.00043 -0.00051 1.90255 A6 1.89994 0.00008 0.00012 0.00040 0.00053 1.90047 A7 2.13316 0.00013 0.00007 -0.00011 -0.00005 2.13311 A8 2.01777 0.00001 0.00001 0.00033 0.00033 2.01810 A9 2.13225 -0.00014 -0.00008 -0.00020 -0.00028 2.13197 A10 2.12090 -0.00081 -0.00023 -0.00093 -0.00117 2.11973 A11 2.10476 0.00030 0.00011 0.00037 0.00047 2.10524 A12 2.05681 0.00051 0.00016 0.00021 0.00037 2.05718 A13 1.94653 0.00055 -0.00005 0.00126 0.00122 1.94775 A14 1.93266 -0.00045 0.00019 0.00127 0.00146 1.93412 A15 1.89236 -0.00002 -0.00026 -0.00012 -0.00038 1.89198 A16 1.93456 -0.00020 0.00048 -0.00671 -0.00623 1.92833 A17 1.89487 -0.00025 -0.00024 -0.00166 -0.00189 1.89297 A18 1.85989 0.00037 -0.00016 0.00626 0.00609 1.86598 A19 1.98413 -0.00015 0.00015 0.00065 0.00080 1.98493 A20 1.83033 0.00066 -0.00039 0.00825 0.00787 1.83820 A21 1.90429 0.00007 -0.00003 -0.00216 -0.00219 1.90209 A22 1.93874 -0.00067 -0.00018 -0.00461 -0.00479 1.93395 A23 1.93174 -0.00006 0.00003 -0.00046 -0.00043 1.93132 A24 1.86869 0.00022 0.00042 -0.00144 -0.00102 1.86766 A25 2.01138 -0.00262 0.00111 -0.01689 -0.01580 1.99558 A26 1.90978 0.00058 0.00026 -0.00192 -0.00166 1.90812 A27 1.94803 0.00017 -0.00023 0.00160 0.00139 1.94942 A28 1.88349 0.00077 -0.00072 0.00649 0.00572 1.88920 A29 1.84507 0.00144 -0.00003 0.00652 0.00647 1.85153 A30 1.85869 -0.00014 -0.00056 0.00626 0.00568 1.86436 A31 2.13067 0.00138 -0.00051 0.00611 0.00547 2.13615 A32 2.02735 -0.00245 0.00043 -0.00740 -0.00709 2.02025 A33 2.12514 0.00107 0.00008 0.00108 0.00104 2.12617 A34 2.01528 0.00023 0.00065 0.00020 0.00096 2.01623 A35 2.10218 -0.00037 0.00097 -0.00439 -0.00332 2.09886 A36 2.02315 0.00060 0.00102 -0.00253 -0.00139 2.02176 A37 2.17436 0.00115 -0.00015 0.00602 0.00587 2.18023 A38 1.96220 -0.00068 0.00024 -0.00328 -0.00305 1.95915 A39 2.14460 -0.00041 -0.00004 -0.00300 -0.00304 2.14156 A40 1.86570 -0.00134 -0.00008 -0.00398 -0.00406 1.86164 D1 1.08733 -0.00018 -0.00022 -0.00276 -0.00297 1.08436 D2 -2.05952 0.00030 0.00037 0.00146 0.00183 -2.05769 D3 -0.94995 -0.00006 -0.00010 -0.00325 -0.00335 -0.95329 D4 2.18638 0.00043 0.00049 0.00097 0.00146 2.18785 D5 -3.06560 -0.00058 -0.00039 -0.00476 -0.00516 -3.07076 D6 0.07073 -0.00009 0.00019 -0.00054 -0.00035 0.07038 D7 -3.12737 -0.00053 -0.00094 -0.00628 -0.00722 -3.13459 D8 -0.02719 -0.00045 0.00050 -0.01629 -0.01579 -0.04297 D9 0.00896 -0.00004 -0.00035 -0.00206 -0.00242 0.00655 D10 3.10914 0.00004 0.00109 -0.01207 -0.01098 3.09816 D11 1.29642 0.00049 0.00133 0.02094 0.02227 1.31869 D12 -2.82364 0.00029 0.00205 0.01409 0.01614 -2.80750 D13 -0.78900 0.00047 0.00182 0.02230 0.02411 -0.76489 D14 -1.80485 0.00041 -0.00007 0.03067 0.03060 -1.77425 D15 0.35827 0.00022 0.00066 0.02382 0.02448 0.38274 D16 2.39291 0.00040 0.00042 0.03203 0.03245 2.42535 D17 -2.97600 -0.00014 -0.00115 0.00561 0.00446 -2.97154 D18 -0.85502 -0.00061 -0.00155 0.00589 0.00434 -0.85068 D19 1.14192 -0.00000 -0.00128 0.00740 0.00612 1.14804 D20 1.14514 0.00020 -0.00172 0.00796 0.00624 1.15138 D21 -3.01707 -0.00027 -0.00212 0.00823 0.00612 -3.01095 D22 -1.02012 0.00033 -0.00184 0.00974 0.00790 -1.01223 D23 -0.89206 0.00001 -0.00165 0.00517 0.00351 -0.88855 D24 1.22892 -0.00046 -0.00205 0.00544 0.00340 1.23231 D25 -3.05732 0.00015 -0.00178 0.00695 0.00517 -3.05215 D26 2.61461 -0.00041 0.00454 -0.03963 -0.03508 2.57953 D27 -0.59377 0.00065 0.00547 -0.04417 -0.03870 -0.63247 D28 -1.49861 -0.00017 0.00497 -0.04191 -0.03694 -1.53555 D29 1.57619 0.00088 0.00590 -0.04645 -0.04055 1.53564 D30 0.56001 -0.00036 0.00484 -0.04383 -0.03900 0.52101 D31 -2.64837 0.00069 0.00577 -0.04837 -0.04261 -2.69099 D32 -3.10689 -0.00025 -0.00097 -0.03485 -0.03581 3.14048 D33 1.05059 0.00015 -0.00103 -0.02993 -0.03097 1.01961 D34 -1.00219 -0.00014 -0.00036 -0.03741 -0.03777 -1.03997 D35 1.11687 -0.00052 -0.00044 -0.04262 -0.04305 1.07382 D36 -1.00884 -0.00012 -0.00050 -0.03771 -0.03822 -1.04705 D37 -3.06161 -0.00041 0.00017 -0.04519 -0.04501 -3.10663 D38 -0.95657 -0.00032 -0.00088 -0.03757 -0.03844 -0.99501 D39 -3.08228 0.00008 -0.00093 -0.03265 -0.03360 -3.11588 D40 1.14813 -0.00021 -0.00027 -0.04014 -0.04040 1.10773 D41 2.32631 -0.00040 0.01449 -0.12047 -0.10600 2.22031 D42 -0.80721 0.00001 0.01413 -0.09113 -0.07698 -0.88419 D43 -1.81706 -0.00086 0.01503 -0.12957 -0.11458 -1.93164 D44 1.33261 -0.00044 0.01468 -0.10023 -0.08556 1.24705 D45 0.16629 0.00001 0.01407 -0.11641 -0.10232 0.06396 D46 -2.96723 0.00042 0.01371 -0.08706 -0.07331 -3.04054 D47 -2.91907 -0.00075 -0.00215 -0.01171 -0.01381 -2.93288 D48 -0.34823 0.00029 0.00370 -0.02465 -0.02095 -0.36918 D49 0.23057 -0.00034 -0.00250 0.01750 0.01500 0.24557 D50 2.80141 0.00070 0.00335 0.00457 0.00787 2.80927 D51 -3.11262 -0.00022 -0.00040 0.00986 0.00945 -3.10318 D52 -0.03650 0.00089 0.00050 0.00581 0.00632 -0.03019 Item Value Threshold Converged? Maximum Force 0.002623 0.002500 NO RMS Force 0.000640 0.001667 YES Maximum Displacement 0.216845 0.010000 NO RMS Displacement 0.047719 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521529 0.000000 3 O 2.410619 1.226958 0.000000 4 N 2.444129 1.364712 2.269380 0.000000 5 C 3.819147 2.462182 2.785689 1.457475 0.000000 6 C 4.522026 3.179865 3.227060 2.489574 1.551953 7 C 5.950333 4.516739 4.301894 3.860233 2.586532 8 C 6.922964 5.575880 5.272534 5.059691 3.963150 9 O 8.010196 6.682826 6.454645 6.035661 4.876577 10 N 6.730091 5.486524 5.028958 5.281113 4.457490 11 C 4.857544 3.720516 4.230214 2.451418 1.520051 12 O 5.921322 4.714890 5.049253 3.545240 2.422943 13 O 4.843932 4.045192 4.852734 2.682954 2.395141 14 H 1.093929 2.145169 2.750139 3.142207 4.436580 15 H 1.094325 2.137419 2.696485 3.180376 4.460499 16 H 1.094614 2.203107 3.316799 2.563699 4.020592 17 H 2.586467 2.069055 3.168658 1.008324 2.124812 18 H 4.101935 2.648134 2.584358 2.079825 1.093322 19 H 4.091410 2.786934 2.586031 2.591493 2.121730 20 H 4.733107 3.622720 3.933202 2.781701 2.172312 21 H 6.062927 4.557292 4.099996 4.102845 2.815979 22 H 6.536956 5.130161 5.074051 4.241315 2.857877 23 H 7.624339 6.431880 5.936516 6.269526 5.465124 24 H 6.133751 4.893369 4.276692 4.908448 4.211505 25 H 5.742896 4.980711 5.770906 3.622960 3.224062 6 7 8 9 10 6 C 0.000000 7 C 1.536883 0.000000 8 C 2.575744 1.528473 0.000000 9 O 3.563340 2.413515 1.220615 0.000000 10 N 2.986091 2.462298 1.377407 2.271586 0.000000 11 C 2.523945 3.110977 4.506203 5.119110 5.339977 12 O 3.252670 3.293486 4.698595 5.142247 5.722886 13 O 3.198140 4.046717 5.240474 5.757312 6.018611 14 H 5.314927 6.651369 7.708468 8.823394 7.522871 15 H 4.841853 6.271671 7.042349 8.151061 6.645061 16 H 4.790303 6.279916 7.271853 8.272352 7.198618 17 H 3.105939 4.496581 5.655063 6.526085 5.950839 18 H 2.162966 2.747387 4.195112 5.159368 4.653433 19 H 1.093710 2.180001 2.855985 4.001907 2.738919 20 H 1.096822 2.180439 2.820947 3.588423 3.249102 21 H 2.166046 1.100220 2.144668 3.049483 2.813138 22 H 2.189661 1.091826 2.110227 2.485833 3.336394 23 H 3.979547 3.364960 2.029861 2.471387 1.011309 24 H 2.892569 2.630868 2.078668 3.154444 1.010467 25 H 3.980490 4.590676 5.752580 6.105802 6.669741 11 12 13 14 15 11 C 0.000000 12 O 1.207688 0.000000 13 O 1.362825 2.257046 0.000000 14 H 5.428774 6.387689 5.514455 0.000000 15 H 5.625471 6.719517 5.599260 1.763881 0.000000 16 H 4.777099 5.894778 4.465708 1.781813 1.780813 17 H 2.561159 3.723430 2.265547 3.326768 3.374313 18 H 2.114914 2.583774 3.256179 4.498308 4.773187 19 H 3.427736 4.210931 4.047805 4.885519 4.214153 20 H 2.737674 3.587375 2.947193 5.655077 4.988233 21 H 3.493458 3.504904 4.643860 6.617692 6.413642 22 H 2.807897 2.687756 3.727376 7.222978 6.976608 23 H 6.301877 6.637262 6.944839 8.425416 7.456792 24 H 5.321008 5.771846 6.079411 6.851790 6.010824 25 H 1.889076 2.296438 0.974495 6.358862 6.531927 16 17 18 19 20 16 H 0.000000 17 H 2.261648 0.000000 18 H 4.505773 2.904589 0.000000 19 H 4.549111 3.350942 2.499037 0.000000 20 H 4.792141 3.076036 3.062428 1.760981 0.000000 21 H 6.538620 4.887768 2.529545 2.510652 3.081591 22 H 6.735187 4.721648 3.076902 3.093823 2.563015 23 H 8.100146 6.918256 5.651363 3.714130 4.142636 24 H 6.724673 5.683568 4.265948 2.335307 3.387327 25 H 5.301738 3.169848 3.966311 4.912090 3.698694 21 22 23 24 25 21 H 0.000000 22 H 1.760048 0.000000 23 H 3.671575 4.128212 0.000000 24 H 2.693625 3.666404 1.713049 0.000000 25 H 5.191639 4.058148 7.560541 6.818092 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.753466 -1.555446 -0.547005 2 6 0 -2.450843 -1.179576 0.143608 3 8 0 -1.911663 -1.912519 0.966715 4 7 0 -1.920473 0.026350 -0.212604 5 6 0 -0.671649 0.508081 0.364117 6 6 0 0.556561 -0.221425 -0.242413 7 6 0 1.874866 0.072900 0.490699 8 6 0 3.093759 -0.639969 -0.094406 9 8 0 4.111602 -0.043908 -0.408426 10 7 0 2.957199 -1.996666 -0.289276 11 6 0 -0.538830 2.011768 0.185682 12 8 0 0.018926 2.753070 0.958916 13 8 0 -1.049328 2.437345 -1.004094 14 1 0 -4.541661 -1.655460 0.204943 15 1 0 -3.625672 -2.533964 -1.019994 16 1 0 -4.073882 -0.834308 -1.305603 17 1 0 -2.363171 0.593634 -0.918950 18 1 0 -0.691722 0.316026 1.440251 19 1 0 0.313681 -1.286656 -0.192464 20 1 0 0.637891 0.039652 -1.304601 21 1 0 1.777872 -0.221022 1.546486 22 1 0 2.113470 1.138281 0.479980 23 1 0 3.812505 -2.495607 -0.494836 24 1 0 2.255843 -2.516118 0.219951 25 1 0 -0.890929 3.397851 -1.048583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9319708 0.4644208 0.3396102 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.5634715670 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.411800333 A.U. after 12 cycles Convg = 0.8786D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001854145 RMS 0.000537881 Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.87D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00049 0.00180 0.00258 0.00422 0.01113 Eigenvalues --- 0.01514 0.02168 0.02359 0.02826 0.03180 Eigenvalues --- 0.03278 0.03552 0.03686 0.03985 0.04219 Eigenvalues --- 0.04674 0.04807 0.05348 0.05517 0.05698 Eigenvalues --- 0.06960 0.07332 0.08069 0.08558 0.09938 Eigenvalues --- 0.12469 0.13161 0.15793 0.15899 0.15975 Eigenvalues --- 0.16003 0.16079 0.16117 0.16705 0.18612 Eigenvalues --- 0.18621 0.21332 0.22367 0.23779 0.24724 Eigenvalues --- 0.24896 0.25148 0.25506 0.26146 0.27259 Eigenvalues --- 0.28402 0.29261 0.34065 0.34272 0.34350 Eigenvalues --- 0.34401 0.34514 0.34581 0.34626 0.34747 Eigenvalues --- 0.36836 0.38145 0.39164 0.44635 0.58419 Eigenvalues --- 0.61081 0.61213 0.63139 0.66875 0.70652 Eigenvalues --- 0.75396 0.93150 0.95490 1.015131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.327 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.58440 -0.58440 Cosine: 0.985 > 0.500 Length: 1.060 GDIIS step was calculated using 2 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.08748689 RMS(Int)= 0.00422613 Iteration 2 RMS(Cart)= 0.00597517 RMS(Int)= 0.00004030 Iteration 3 RMS(Cart)= 0.00002409 RMS(Int)= 0.00003684 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87527 -0.00025 -0.00072 -0.00116 -0.00188 2.87339 R2 2.06723 0.00034 0.00001 0.00084 0.00085 2.06808 R3 2.06797 -0.00018 -0.00003 -0.00040 -0.00043 2.06755 R4 2.06852 -0.00007 -0.00001 -0.00026 -0.00026 2.06826 R5 2.31861 -0.00007 0.00018 0.00042 0.00060 2.31921 R6 2.57893 0.00160 -0.00066 0.00157 0.00091 2.57984 R7 2.75423 -0.00007 -0.00234 -0.00142 -0.00375 2.75047 R8 1.90546 0.00122 -0.00001 0.00159 0.00158 1.90703 R9 2.93277 0.00033 0.00226 0.00317 0.00544 2.93820 R10 2.87248 -0.00074 -0.00183 -0.00216 -0.00399 2.86849 R11 2.06608 0.00026 -0.00057 0.00071 0.00015 2.06622 R12 2.90429 -0.00057 0.00002 -0.00036 -0.00034 2.90395 R13 2.06681 -0.00011 -0.00001 -0.00101 -0.00102 2.06579 R14 2.07269 -0.00002 0.00030 -0.00014 0.00016 2.07285 R15 2.88840 -0.00008 -0.00211 -0.00056 -0.00267 2.88573 R16 2.07911 -0.00009 -0.00023 -0.00024 -0.00047 2.07864 R17 2.06325 0.00013 0.00011 -0.00024 -0.00013 2.06312 R18 2.30663 0.00044 0.00025 0.00020 0.00045 2.30708 R19 2.60292 -0.00014 0.00031 0.00136 0.00167 2.60459 R20 1.91110 0.00077 -0.00001 0.00136 0.00135 1.91244 R21 1.90951 0.00069 0.00046 0.00148 0.00194 1.91145 R22 2.28220 0.00023 -0.00078 0.00017 -0.00061 2.28159 R23 2.57537 -0.00185 0.00532 0.00060 0.00592 2.58129 R24 1.84153 0.00136 -0.00135 0.00137 0.00002 1.84155 A1 1.90439 -0.00048 -0.00101 -0.00522 -0.00624 1.89816 A2 1.89346 0.00039 0.00113 0.00484 0.00596 1.89942 A3 1.98496 0.00016 -0.00022 0.00057 0.00034 1.98530 A4 1.87495 -0.00008 0.00012 -0.00102 -0.00089 1.87407 A5 1.90255 -0.00005 -0.00030 -0.00160 -0.00191 1.90064 A6 1.90047 0.00006 0.00031 0.00238 0.00267 1.90314 A7 2.13311 0.00022 -0.00003 0.00061 0.00057 2.13368 A8 2.01810 0.00007 0.00020 0.00079 0.00097 2.01907 A9 2.13197 -0.00029 -0.00016 -0.00140 -0.00157 2.13040 A10 2.11973 -0.00098 -0.00068 -0.00593 -0.00664 2.11310 A11 2.10524 0.00038 0.00028 0.00221 0.00247 2.10770 A12 2.05718 0.00060 0.00022 0.00342 0.00361 2.06078 A13 1.94775 0.00031 0.00071 0.00036 0.00107 1.94882 A14 1.93412 -0.00065 0.00085 -0.00153 -0.00069 1.93344 A15 1.89198 0.00012 -0.00022 0.00023 -0.00000 1.89198 A16 1.92833 0.00033 -0.00364 0.00265 -0.00099 1.92734 A17 1.89297 -0.00018 -0.00111 -0.00311 -0.00421 1.88877 A18 1.86598 0.00007 0.00356 0.00135 0.00491 1.87089 A19 1.98493 -0.00053 0.00047 0.00097 0.00144 1.98637 A20 1.83820 0.00031 0.00460 0.00198 0.00659 1.84478 A21 1.90209 0.00045 -0.00128 0.00125 -0.00003 1.90207 A22 1.93395 -0.00013 -0.00280 -0.00464 -0.00746 1.92649 A23 1.93132 -0.00019 -0.00025 -0.00267 -0.00293 1.92839 A24 1.86766 0.00017 -0.00060 0.00357 0.00294 1.87061 A25 1.99558 -0.00160 -0.00924 -0.01594 -0.02522 1.97036 A26 1.90812 0.00030 -0.00097 0.00052 -0.00038 1.90774 A27 1.94942 -0.00005 0.00081 -0.00293 -0.00211 1.94731 A28 1.88920 0.00070 0.00334 0.01065 0.01386 1.90307 A29 1.85153 0.00086 0.00378 0.00546 0.00907 1.86060 A30 1.86436 -0.00010 0.00332 0.00395 0.00716 1.87152 A31 2.13615 0.00086 0.00320 0.00547 0.00859 2.14474 A32 2.02025 -0.00151 -0.00415 -0.00653 -0.01076 2.00950 A33 2.12617 0.00067 0.00061 0.00146 0.00199 2.12816 A34 2.01623 0.00013 0.00056 0.00141 0.00196 2.01819 A35 2.09886 -0.00017 -0.00194 -0.00240 -0.00434 2.09452 A36 2.02176 0.00051 -0.00081 0.00166 0.00084 2.02260 A37 2.18023 0.00072 0.00343 0.00322 0.00660 2.18683 A38 1.95915 -0.00098 -0.00178 -0.00109 -0.00293 1.95622 A39 2.14156 0.00034 -0.00178 -0.00079 -0.00263 2.13894 A40 1.86164 -0.00094 -0.00237 -0.00609 -0.00846 1.85318 D1 1.08436 -0.00013 -0.00174 -0.00280 -0.00455 1.07981 D2 -2.05769 0.00021 0.00107 0.00246 0.00353 -2.05416 D3 -0.95329 0.00001 -0.00195 -0.00141 -0.00336 -0.95665 D4 2.18785 0.00035 0.00085 0.00385 0.00472 2.19257 D5 -3.07076 -0.00045 -0.00301 -0.00830 -0.01132 -3.08207 D6 0.07038 -0.00011 -0.00020 -0.00303 -0.00324 0.06714 D7 -3.13459 -0.00030 -0.00422 -0.00763 -0.01185 3.13674 D8 -0.04297 -0.00032 -0.00923 -0.01461 -0.02383 -0.06680 D9 0.00655 0.00004 -0.00141 -0.00237 -0.00379 0.00276 D10 3.09816 0.00002 -0.00642 -0.00935 -0.01576 3.08240 D11 1.31869 0.00026 0.01301 -0.00747 0.00555 1.32424 D12 -2.80750 0.00044 0.00943 -0.00490 0.00453 -2.80296 D13 -0.76489 0.00022 0.01409 -0.00400 0.01009 -0.75480 D14 -1.77425 0.00029 0.01788 -0.00066 0.01723 -1.75702 D15 0.38274 0.00047 0.01430 0.00191 0.01622 0.39896 D16 2.42535 0.00025 0.01896 0.00281 0.02177 2.44713 D17 -2.97154 -0.00031 0.00261 0.00430 0.00690 -2.96463 D18 -0.85068 -0.00058 0.00254 0.00046 0.00300 -0.84768 D19 1.14804 -0.00002 0.00358 0.00614 0.00972 1.15776 D20 1.15138 0.00007 0.00365 0.00410 0.00775 1.15912 D21 -3.01095 -0.00020 0.00358 0.00026 0.00384 -3.00710 D22 -1.01223 0.00035 0.00462 0.00594 0.01056 -1.00167 D23 -0.88855 -0.00009 0.00205 0.00280 0.00485 -0.88370 D24 1.23231 -0.00036 0.00198 -0.00104 0.00095 1.23326 D25 -3.05215 0.00020 0.00302 0.00465 0.00767 -3.04448 D26 2.57953 -0.00038 -0.02050 0.02411 0.00360 2.58313 D27 -0.63247 0.00080 -0.02262 0.04509 0.02249 -0.60999 D28 -1.53555 -0.00021 -0.02159 0.02537 0.00378 -1.53177 D29 1.53564 0.00097 -0.02370 0.04635 0.02267 1.55830 D30 0.52101 -0.00021 -0.02279 0.02388 0.00107 0.52208 D31 -2.69099 0.00097 -0.02490 0.04485 0.01995 -2.67103 D32 3.14048 -0.00011 -0.02093 -0.03613 -0.05707 3.08341 D33 1.01961 -0.00014 -0.01810 -0.03933 -0.05748 0.96213 D34 -1.03997 -0.00018 -0.02207 -0.04277 -0.06480 -1.10477 D35 1.07382 -0.00006 -0.02516 -0.03605 -0.06120 1.01262 D36 -1.04705 -0.00009 -0.02233 -0.03925 -0.06161 -1.10867 D37 -3.10663 -0.00014 -0.02631 -0.04268 -0.06894 3.10762 D38 -0.99501 -0.00006 -0.02246 -0.03583 -0.05830 -1.05331 D39 -3.11588 -0.00009 -0.01964 -0.03903 -0.05871 3.10859 D40 1.10773 -0.00014 -0.02361 -0.04247 -0.06604 1.04170 D41 2.22031 -0.00010 -0.06195 -0.09355 -0.15549 2.06482 D42 -0.88419 -0.00058 -0.04499 -0.10554 -0.15049 -1.03469 D43 -1.93164 -0.00027 -0.06696 -0.09572 -0.16281 -2.09444 D44 1.24705 -0.00075 -0.05000 -0.10771 -0.15782 1.08923 D45 0.06396 0.00037 -0.05980 -0.08353 -0.14325 -0.07929 D46 -3.04054 -0.00011 -0.04284 -0.09552 -0.13826 3.10439 D47 -2.93288 -0.00035 -0.00807 -0.00252 -0.01057 -2.94345 D48 -0.36918 0.00066 -0.01224 -0.00071 -0.01293 -0.38211 D49 0.24557 -0.00084 0.00877 -0.01453 -0.00579 0.23979 D50 2.80927 0.00018 0.00460 -0.01272 -0.00814 2.80113 D51 -3.10318 -0.00041 0.00552 -0.00161 0.00395 -3.09922 D52 -0.03019 0.00076 0.00369 0.01902 0.02267 -0.00752 Item Value Threshold Converged? Maximum Force 0.001854 0.002500 YES RMS Force 0.000538 0.001667 YES Maximum Displacement 0.409438 0.010000 NO RMS Displacement 0.087018 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520535 0.000000 3 O 2.410362 1.227274 0.000000 4 N 2.444415 1.365194 2.269100 0.000000 5 C 3.814616 2.456264 2.775586 1.455488 0.000000 6 C 4.525470 3.178848 3.221020 2.491272 1.554829 7 C 5.947963 4.510303 4.286188 3.861068 2.590010 8 C 6.877855 5.525599 5.201563 5.034222 3.950581 9 O 7.913390 6.597804 6.369370 5.971528 4.850096 10 N 6.710160 5.441868 4.923813 5.282393 4.449441 11 C 4.853266 3.714060 4.218530 2.447466 1.517940 12 O 5.917275 4.711021 5.040415 3.544094 2.424822 13 O 4.830394 4.031107 4.838065 2.668633 2.393536 14 H 1.094381 2.140051 2.743046 3.137586 4.422773 15 H 1.094098 2.140774 2.702681 3.185611 4.463478 16 H 1.094474 2.202350 3.316836 2.564301 4.019557 17 H 2.590749 2.071591 3.170139 1.009158 2.125875 18 H 4.089254 2.636778 2.565456 2.078160 1.093399 19 H 4.099738 2.793258 2.590590 2.599027 2.128916 20 H 4.751269 3.632149 3.937968 2.788541 2.174883 21 H 6.050133 4.542472 4.083941 4.086099 2.793491 22 H 6.553188 5.145502 5.083168 4.262133 2.887881 23 H 7.589261 6.376846 5.825739 6.261578 5.454901 24 H 6.204481 4.922103 4.227790 4.969854 4.227158 25 H 5.733122 4.968408 5.755550 3.610874 3.218839 6 7 8 9 10 6 C 0.000000 7 C 1.536702 0.000000 8 C 2.553260 1.527061 0.000000 9 O 3.493277 2.418025 1.220855 0.000000 10 N 3.016994 2.453492 1.378290 2.273829 0.000000 11 C 2.523729 3.117177 4.524532 5.132783 5.369157 12 O 3.254225 3.302569 4.731248 5.206957 5.735276 13 O 3.210202 4.070722 5.285572 5.766703 6.114942 14 H 5.309955 6.637588 7.650585 8.730489 7.464888 15 H 4.854546 6.278324 6.999726 8.042335 6.640208 16 H 4.799568 6.285779 7.246160 8.183233 7.222255 17 H 3.103045 4.497148 5.636202 6.453069 5.981996 18 H 2.162410 2.745628 4.168860 5.157069 4.576909 19 H 1.093169 2.174047 2.794532 3.891296 2.720200 20 H 1.096907 2.178222 2.815729 3.480436 3.369115 21 H 2.165421 1.099971 2.153524 3.113583 2.746567 22 H 2.187946 1.091756 2.115822 2.503341 3.337487 23 H 3.997347 3.360367 2.032428 2.475937 1.012022 24 H 2.989894 2.616530 2.077795 3.154686 1.011495 25 H 3.984558 4.606721 5.801959 6.130735 6.767395 11 12 13 14 15 11 C 0.000000 12 O 1.207363 0.000000 13 O 1.365958 2.257950 0.000000 14 H 5.414928 6.372728 5.491385 0.000000 15 H 5.628112 6.722629 5.595127 1.763486 0.000000 16 H 4.776583 5.892977 4.454361 1.780854 1.782212 17 H 2.563894 3.728094 2.250177 3.332482 3.377626 18 H 2.116817 2.592901 3.254936 4.474220 4.766492 19 H 3.429925 4.216318 4.056590 4.887979 4.230338 20 H 2.733056 3.579563 2.960941 5.665744 5.017633 21 H 3.458522 3.466833 4.627346 6.589258 6.417874 22 H 2.843484 2.735980 3.767216 7.234300 6.995451 23 H 6.331730 6.657618 7.038111 8.354811 7.432224 24 H 5.345943 5.745188 6.192288 6.863911 6.122593 25 H 1.886087 2.288614 0.974505 6.339742 6.530422 16 17 18 19 20 16 H 0.000000 17 H 2.266043 0.000000 18 H 4.496950 2.909844 0.000000 19 H 4.561473 3.350006 2.503818 0.000000 20 H 4.816728 3.074625 3.062188 1.762528 0.000000 21 H 6.528300 4.869351 2.498252 2.526331 3.079562 22 H 6.756318 4.738833 3.118590 3.088262 2.534837 23 H 8.108638 6.937380 5.581993 3.681750 4.235844 24 H 6.840577 5.780999 4.174967 2.442839 3.592878 25 H 5.295303 3.160913 3.962841 4.914811 3.701325 21 22 23 24 25 21 H 0.000000 22 H 1.764455 0.000000 23 H 3.630957 4.129518 0.000000 24 H 2.573096 3.646150 1.714978 0.000000 25 H 5.163931 4.089315 7.659412 6.916335 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696453 -1.634540 -0.559496 2 6 0 -2.395920 -1.231416 0.117358 3 8 0 -1.824215 -1.959093 0.923486 4 7 0 -1.908391 -0.002288 -0.222221 5 6 0 -0.674194 0.503473 0.360368 6 6 0 0.576598 -0.172958 -0.268483 7 6 0 1.887287 0.136606 0.471596 8 6 0 3.088824 -0.601879 -0.113951 9 8 0 4.051464 -0.025103 -0.594723 10 7 0 2.989889 -1.976608 -0.109973 11 6 0 -0.589371 2.012170 0.216222 12 8 0 -0.050781 2.758450 0.997703 13 8 0 -1.145491 2.448441 -0.952641 14 1 0 -4.465357 -1.769114 0.207541 15 1 0 -3.553445 -2.601049 -1.051897 16 1 0 -4.053726 -0.907992 -1.295945 17 1 0 -2.366661 0.558661 -0.924877 18 1 0 -0.681263 0.280951 1.430861 19 1 0 0.373114 -1.246852 -0.249380 20 1 0 0.651087 0.123964 -1.321808 21 1 0 1.779735 -0.136913 1.531575 22 1 0 2.127174 1.201053 0.435019 23 1 0 3.842236 -2.477530 -0.326232 24 1 0 2.358303 -2.436459 0.532490 25 1 0 -1.010113 3.413255 -0.974267 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9186841 0.4706909 0.3413467 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 815.0832342708 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.412139640 A.U. after 13 cycles Convg = 0.6568D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003235854 RMS 0.000457220 Step number 19 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.20D+00 RLast= 4.23D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00186 0.00240 0.00418 0.00674 Eigenvalues --- 0.01514 0.02184 0.02369 0.02895 0.03183 Eigenvalues --- 0.03282 0.03442 0.03561 0.03972 0.04357 Eigenvalues --- 0.04598 0.04774 0.05383 0.05618 0.05727 Eigenvalues --- 0.07001 0.07313 0.08067 0.08511 0.09713 Eigenvalues --- 0.12473 0.13011 0.15794 0.15935 0.15994 Eigenvalues --- 0.16004 0.16097 0.16135 0.16954 0.18551 Eigenvalues --- 0.18862 0.21407 0.22686 0.23903 0.24715 Eigenvalues --- 0.25044 0.25362 0.25460 0.26149 0.27180 Eigenvalues --- 0.28667 0.29730 0.34048 0.34272 0.34345 Eigenvalues --- 0.34400 0.34518 0.34586 0.34627 0.34730 Eigenvalues --- 0.37246 0.38290 0.39151 0.44801 0.57992 Eigenvalues --- 0.60950 0.61156 0.62523 0.66478 0.70629 Eigenvalues --- 0.75246 0.93153 0.95555 1.015521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.187 < 0.710 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.38726 -0.24549 -0.14177 Cosine: 0.961 > 0.840 Length: 1.018 GDIIS step was calculated using 3 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.04748566 RMS(Int)= 0.00102964 Iteration 2 RMS(Cart)= 0.00148504 RMS(Int)= 0.00012935 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00012934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012934 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87339 0.00007 -0.00090 -0.00086 -0.00176 2.87163 R2 2.06808 0.00017 0.00033 0.00079 0.00112 2.06920 R3 2.06755 -0.00010 -0.00017 -0.00040 -0.00057 2.06697 R4 2.06826 -0.00000 -0.00010 -0.00008 -0.00018 2.06808 R5 2.31921 -0.00041 0.00027 -0.00075 -0.00048 2.31874 R6 2.57984 0.00150 0.00019 0.00377 0.00397 2.58381 R7 2.75047 0.00088 -0.00202 0.00028 -0.00174 2.74873 R8 1.90703 0.00038 0.00061 0.00106 0.00166 1.90870 R9 2.93820 -0.00089 0.00265 -0.00222 0.00043 2.93863 R10 2.86849 0.00021 -0.00199 0.00063 -0.00136 2.86713 R11 2.06622 0.00018 -0.00008 0.00053 0.00045 2.06667 R12 2.90395 0.00036 -0.00013 0.00242 0.00229 2.90624 R13 2.06579 -0.00004 -0.00040 0.00034 -0.00006 2.06573 R14 2.07285 -0.00004 0.00013 0.00014 0.00028 2.07313 R15 2.88573 0.00061 -0.00155 0.00165 0.00010 2.88583 R16 2.07864 -0.00023 -0.00024 -0.00172 -0.00195 2.07669 R17 2.06312 0.00014 -0.00003 0.00057 0.00055 2.06367 R18 2.30708 -0.00014 0.00024 0.00007 0.00030 2.30739 R19 2.60459 -0.00038 0.00072 -0.00221 -0.00149 2.60310 R20 1.91244 0.00009 0.00052 -0.00007 0.00045 1.91289 R21 1.91145 -0.00014 0.00086 -0.00076 0.00010 1.91155 R22 2.28159 0.00045 -0.00043 0.00052 0.00009 2.28168 R23 2.58129 -0.00324 0.00358 -0.00354 0.00004 2.58133 R24 1.84155 0.00145 -0.00032 0.00225 0.00193 1.84348 A1 1.89816 0.00005 -0.00266 -0.00248 -0.00514 1.89302 A2 1.89942 -0.00010 0.00258 0.00182 0.00439 1.90382 A3 1.98530 0.00014 0.00008 0.00119 0.00126 1.98656 A4 1.87407 -0.00004 -0.00031 -0.00102 -0.00133 1.87274 A5 1.90064 -0.00010 -0.00081 -0.00127 -0.00210 1.89854 A6 1.90314 0.00004 0.00111 0.00162 0.00270 1.90584 A7 2.13368 0.00004 0.00021 0.00022 0.00042 2.13410 A8 2.01907 -0.00004 0.00042 -0.00053 -0.00013 2.01895 A9 2.13040 0.00000 -0.00065 0.00027 -0.00039 2.13001 A10 2.11310 -0.00005 -0.00274 -0.00225 -0.00501 2.10809 A11 2.10770 0.00004 0.00102 0.00112 0.00212 2.10982 A12 2.06078 0.00001 0.00145 0.00108 0.00251 2.06330 A13 1.94882 0.00027 0.00059 0.00218 0.00277 1.95159 A14 1.93344 0.00009 -0.00006 -0.00018 -0.00024 1.93319 A15 1.89198 -0.00019 -0.00005 -0.00604 -0.00610 1.88588 A16 1.92734 -0.00023 -0.00127 0.00324 0.00197 1.92931 A17 1.88877 0.00018 -0.00190 0.00114 -0.00076 1.88801 A18 1.87089 -0.00015 0.00276 -0.00063 0.00213 1.87302 A19 1.98637 -0.00091 0.00067 -0.00097 -0.00030 1.98607 A20 1.84478 0.00023 0.00367 0.00105 0.00471 1.84949 A21 1.90207 0.00058 -0.00032 0.00277 0.00244 1.90451 A22 1.92649 0.00027 -0.00357 -0.00358 -0.00716 1.91933 A23 1.92839 -0.00011 -0.00120 -0.00363 -0.00483 1.92356 A24 1.87061 -0.00000 0.00099 0.00501 0.00596 1.87657 A25 1.97036 -0.00011 -0.01201 -0.00244 -0.01448 1.95588 A26 1.90774 0.00007 -0.00038 0.00285 0.00254 1.91028 A27 1.94731 -0.00021 -0.00062 -0.00423 -0.00484 1.94247 A28 1.90307 0.00007 0.00618 0.00172 0.00783 1.91089 A29 1.86060 0.00017 0.00443 0.00288 0.00715 1.86776 A30 1.87152 0.00001 0.00358 -0.00065 0.00283 1.87435 A31 2.14474 -0.00009 0.00410 -0.00113 0.00293 2.14766 A32 2.00950 -0.00032 -0.00517 -0.00174 -0.00696 2.00254 A33 2.12816 0.00042 0.00092 0.00265 0.00352 2.13168 A34 2.01819 0.00008 0.00089 0.01096 0.01113 2.02932 A35 2.09452 0.00025 -0.00215 0.01206 0.00920 2.10371 A36 2.02260 0.00032 0.00013 0.01447 0.01378 2.03638 A37 2.18683 -0.00046 0.00339 -0.00031 0.00302 2.18986 A38 1.95622 0.00005 -0.00157 0.00014 -0.00148 1.95474 A39 2.13894 0.00042 -0.00145 0.00056 -0.00094 2.13800 A40 1.85318 0.00033 -0.00385 0.00079 -0.00306 1.85012 D1 1.07981 -0.00014 -0.00218 -0.00286 -0.00505 1.07476 D2 -2.05416 0.00007 0.00163 0.00247 0.00409 -2.05006 D3 -0.95665 -0.00006 -0.00177 -0.00128 -0.00304 -0.95969 D4 2.19257 0.00015 0.00204 0.00405 0.00610 2.19867 D5 -3.08207 -0.00013 -0.00511 -0.00549 -0.01061 -3.09268 D6 0.06714 0.00008 -0.00130 -0.00015 -0.00146 0.06568 D7 3.13674 0.00003 -0.00561 -0.00354 -0.00915 3.12759 D8 -0.06680 0.00002 -0.01147 -0.00446 -0.01592 -0.08272 D9 0.00276 0.00024 -0.00181 0.00178 -0.00003 0.00273 D10 3.08240 0.00023 -0.00766 0.00086 -0.00680 3.07560 D11 1.32424 0.00044 0.00530 0.05248 0.05779 1.38202 D12 -2.80296 0.00041 0.00404 0.05811 0.06215 -2.74081 D13 -0.75480 0.00017 0.00733 0.05363 0.06095 -0.69385 D14 -1.75702 0.00045 0.01101 0.05337 0.06438 -1.69264 D15 0.39896 0.00042 0.00975 0.05900 0.06875 0.46771 D16 2.44713 0.00018 0.01303 0.05452 0.06755 2.51468 D17 -2.96463 -0.00016 0.00331 -0.02306 -0.01975 -2.98439 D18 -0.84768 -0.00020 0.00178 -0.02739 -0.02561 -0.87329 D19 1.15776 0.00019 0.00463 -0.01975 -0.01511 1.14265 D20 1.15912 -0.00031 0.00388 -0.02674 -0.02286 1.13626 D21 -3.00710 -0.00035 0.00236 -0.03107 -0.02872 -3.03582 D22 -1.00167 0.00004 0.00521 -0.02343 -0.01822 -1.01988 D23 -0.88370 -0.00011 0.00238 -0.02846 -0.02609 -0.90978 D24 1.23326 -0.00015 0.00085 -0.03279 -0.03195 1.20131 D25 -3.04448 0.00023 0.00370 -0.02515 -0.02144 -3.06593 D26 2.58313 0.00005 -0.00358 0.01408 0.01049 2.59361 D27 -0.60999 0.00017 0.00322 0.02244 0.02567 -0.58432 D28 -1.53177 0.00030 -0.00377 0.01906 0.01528 -1.51649 D29 1.55830 0.00042 0.00303 0.02742 0.03046 1.58877 D30 0.52208 0.00031 -0.00512 0.02182 0.01669 0.53877 D31 -2.67103 0.00043 0.00169 0.03018 0.03188 -2.63915 D32 3.08341 0.00000 -0.02718 -0.00194 -0.02913 3.05428 D33 0.96213 -0.00007 -0.02665 -0.00452 -0.03120 0.93092 D34 -1.10477 -0.00000 -0.03045 -0.00295 -0.03336 -1.13812 D35 1.01262 0.00013 -0.02980 -0.00010 -0.02991 0.98270 D36 -1.10867 0.00005 -0.02928 -0.00269 -0.03198 -1.14065 D37 3.10762 0.00012 -0.03308 -0.00111 -0.03414 3.07349 D38 -1.05331 0.00002 -0.02803 -0.00179 -0.02984 -1.08315 D39 3.10859 -0.00005 -0.02750 -0.00438 -0.03191 3.07668 D40 1.04170 0.00002 -0.03130 -0.00280 -0.03406 1.00763 D41 2.06482 -0.00024 -0.07524 0.00668 -0.06856 1.99626 D42 -1.03469 -0.00030 -0.06919 0.01233 -0.05685 -1.09154 D43 -2.09444 -0.00017 -0.07929 0.00991 -0.06948 -2.16392 D44 1.08923 -0.00023 -0.07324 0.01556 -0.05777 1.03147 D45 -0.07929 -0.00002 -0.06998 0.01151 -0.05839 -0.13768 D46 3.10439 -0.00008 -0.06393 0.01716 -0.04668 3.05771 D47 -2.94345 -0.00059 -0.00605 -0.03620 -0.04241 -2.98586 D48 -0.38211 0.00066 -0.00798 0.03496 0.02717 -0.35494 D49 0.23979 -0.00063 -0.00011 -0.03051 -0.03081 0.20898 D50 2.80113 0.00061 -0.00204 0.04065 0.03877 2.83990 D51 -3.09922 -0.00013 0.00287 -0.00374 -0.00083 -3.10006 D52 -0.00752 -0.00005 0.00967 0.00433 0.01397 0.00645 Item Value Threshold Converged? Maximum Force 0.003236 0.002500 NO RMS Force 0.000457 0.001667 YES Maximum Displacement 0.178122 0.010000 NO RMS Displacement 0.047680 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519601 0.000000 3 O 2.409580 1.227022 0.000000 4 N 2.445250 1.367294 2.270505 0.000000 5 C 3.812302 2.453785 2.770656 1.454566 0.000000 6 C 4.547817 3.208275 3.273739 2.493049 1.555059 7 C 5.971752 4.539430 4.339299 3.864537 2.590964 8 C 6.889822 5.542758 5.248786 5.023827 3.942285 9 O 7.892316 6.591280 6.402137 5.937036 4.834897 10 N 6.742553 5.468282 4.971284 5.282546 4.435673 11 C 4.845158 3.702612 4.196499 2.445910 1.517219 12 O 5.906289 4.695633 5.007111 3.545718 2.426066 13 O 4.815590 4.017304 4.822361 2.656148 2.391756 14 H 1.094975 2.135883 2.736347 3.134212 4.412956 15 H 1.093794 2.142958 2.706858 3.191007 4.467606 16 H 1.094378 2.202314 3.316785 2.565525 4.020004 17 H 2.594947 2.075435 3.172913 1.010039 2.127269 18 H 4.065527 2.607565 2.515166 2.073100 1.093636 19 H 4.147073 2.848191 2.677922 2.616784 2.132709 20 H 4.776091 3.664226 3.996576 2.786162 2.177005 21 H 6.076450 4.571152 4.134502 4.089183 2.782945 22 H 6.570744 5.171294 5.130905 4.266066 2.899848 23 H 7.599677 6.386703 5.863006 6.246414 5.436792 24 H 6.259417 4.964926 4.288713 4.982664 4.212270 25 H 5.718194 4.953117 5.733906 3.601663 3.216929 6 7 8 9 10 6 C 0.000000 7 C 1.537914 0.000000 8 C 2.541986 1.527116 0.000000 9 O 3.458333 2.420105 1.221016 0.000000 10 N 3.023437 2.447469 1.377501 2.275474 0.000000 11 C 2.525053 3.106133 4.524070 5.135033 5.364730 12 O 3.250981 3.282977 4.727085 5.226698 5.710376 13 O 3.227862 4.076150 5.310265 5.779120 6.156089 14 H 5.332087 6.662003 7.667445 8.719129 7.499236 15 H 4.890516 6.315700 7.026212 8.032783 6.691147 16 H 4.808709 6.296251 7.242170 8.139729 7.244497 17 H 3.080449 4.479209 5.600523 6.383687 5.966084 18 H 2.162220 2.756462 4.161517 5.162462 4.533848 19 H 1.093140 2.169895 2.760417 3.829931 2.703313 20 H 1.097054 2.175893 2.810781 3.427430 3.410825 21 H 2.167585 1.098937 2.158557 3.139701 2.721894 22 H 2.185782 1.092046 2.121468 2.516717 3.336280 23 H 3.991537 3.362924 2.038766 2.486503 1.012260 24 H 3.010807 2.611462 2.082445 3.163027 1.011548 25 H 3.998309 4.605119 5.826502 6.151022 6.805912 11 12 13 14 15 11 C 0.000000 12 O 1.207412 0.000000 13 O 1.365981 2.257431 0.000000 14 H 5.383562 6.337131 5.442466 0.000000 15 H 5.635583 6.723472 5.610442 1.762861 0.000000 16 H 4.778856 5.896779 4.445334 1.779925 1.783603 17 H 2.579090 3.751168 2.244607 3.336434 3.382769 18 H 2.117958 2.600622 3.248882 4.446703 4.737515 19 H 3.434523 4.211304 4.082125 4.943084 4.286303 20 H 2.745518 3.587993 2.996226 5.686429 5.065702 21 H 3.417228 3.405966 4.602589 6.618170 6.454927 22 H 2.842180 2.737424 3.767601 7.250046 7.026919 23 H 6.329262 6.644231 7.075564 8.373058 7.456682 24 H 5.327588 5.695560 6.222051 6.919521 6.198491 25 H 1.884763 2.285076 0.975527 6.285902 6.546504 16 17 18 19 20 16 H 0.000000 17 H 2.270665 0.000000 18 H 4.485558 2.920591 0.000000 19 H 4.591305 3.341773 2.494369 0.000000 20 H 4.823696 3.036982 3.064214 1.766490 0.000000 21 H 6.542466 4.856970 2.497005 2.535159 3.078025 22 H 6.760414 4.720033 3.157477 3.082684 2.515786 23 H 8.105538 6.901111 5.543526 3.645007 4.254544 24 H 6.886211 5.782725 4.117672 2.461404 3.650589 25 H 5.289906 3.164920 3.958254 4.935839 3.733537 21 22 23 24 25 21 H 0.000000 22 H 1.765691 0.000000 23 H 3.630206 4.139033 0.000000 24 H 2.540318 3.640534 1.722583 0.000000 25 H 5.126634 4.082617 7.699089 6.937331 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694760 -1.637070 -0.580792 2 6 0 -2.401350 -1.232772 0.106828 3 8 0 -1.859058 -1.939761 0.950433 4 7 0 -1.889657 -0.019061 -0.260009 5 6 0 -0.665014 0.485111 0.341506 6 6 0 0.598854 -0.166840 -0.287625 7 6 0 1.903494 0.164620 0.456168 8 6 0 3.099506 -0.591033 -0.118834 9 8 0 4.032717 -0.035329 -0.676680 10 7 0 3.016544 -1.962474 -0.019956 11 6 0 -0.594739 1.996748 0.232102 12 8 0 -0.060679 2.732627 1.026523 13 8 0 -1.177157 2.454318 -0.915644 14 1 0 -4.476520 -1.733103 0.179864 15 1 0 -3.563664 -2.621755 -1.038606 16 1 0 -4.030456 -0.927507 -1.343349 17 1 0 -2.318447 0.523205 -0.996395 18 1 0 -0.683044 0.236297 1.406309 19 1 0 0.421958 -1.245404 -0.268626 20 1 0 0.674320 0.136968 -1.339069 21 1 0 1.790800 -0.083087 1.520876 22 1 0 2.137239 1.229408 0.391716 23 1 0 3.851302 -2.480578 -0.263714 24 1 0 2.395265 -2.392592 0.652531 25 1 0 -1.049500 3.421456 -0.914950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9222623 0.4676670 0.3414685 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.8625374822 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.412348097 A.U. after 12 cycles Convg = 0.9019D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002991861 RMS 0.000514407 Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00045 0.00190 0.00270 0.00391 0.00633 Eigenvalues --- 0.01514 0.02189 0.02412 0.03027 0.03159 Eigenvalues --- 0.03286 0.03367 0.03589 0.03921 0.04472 Eigenvalues --- 0.04568 0.04812 0.05408 0.05615 0.05842 Eigenvalues --- 0.06946 0.07327 0.08077 0.08668 0.09691 Eigenvalues --- 0.12397 0.13000 0.15792 0.15909 0.15988 Eigenvalues --- 0.16002 0.16095 0.16143 0.16946 0.18525 Eigenvalues --- 0.19027 0.21896 0.22766 0.24032 0.24665 Eigenvalues --- 0.25040 0.25319 0.25732 0.26144 0.27084 Eigenvalues --- 0.28860 0.30140 0.34072 0.34297 0.34384 Eigenvalues --- 0.34428 0.34517 0.34586 0.34619 0.34717 Eigenvalues --- 0.37513 0.38399 0.39176 0.44164 0.56148 Eigenvalues --- 0.60939 0.61187 0.63350 0.66263 0.70672 Eigenvalues --- 0.74981 0.93127 0.95591 1.016681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.158 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.05243 0.20175 -0.63443 0.38025 Cosine: 0.939 > 0.710 Length: 1.046 GDIIS step was calculated using 4 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.07209659 RMS(Int)= 0.00364632 Iteration 2 RMS(Cart)= 0.00528847 RMS(Int)= 0.00003572 Iteration 3 RMS(Cart)= 0.00002138 RMS(Int)= 0.00003274 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003274 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87163 0.00039 -0.00010 0.00023 0.00013 2.87176 R2 2.06920 -0.00010 0.00027 0.00001 0.00028 2.06949 R3 2.06697 0.00005 -0.00012 -0.00001 -0.00013 2.06684 R4 2.06808 0.00003 -0.00007 0.00010 0.00002 2.06810 R5 2.31874 -0.00046 0.00001 -0.00049 -0.00048 2.31826 R6 2.58381 0.00019 0.00087 0.00146 0.00233 2.58614 R7 2.74873 0.00094 0.00048 0.00189 0.00237 2.75110 R8 1.90870 -0.00049 0.00050 -0.00027 0.00022 1.90892 R9 2.93863 -0.00133 -0.00007 -0.00489 -0.00496 2.93368 R10 2.86713 0.00102 0.00010 0.00206 0.00216 2.86929 R11 2.06667 -0.00017 0.00043 -0.00036 0.00007 2.06674 R12 2.90624 0.00079 0.00002 0.00482 0.00485 2.91108 R13 2.06573 0.00012 -0.00026 -0.00012 -0.00038 2.06536 R14 2.07313 -0.00020 -0.00014 -0.00039 -0.00053 2.07260 R15 2.88583 0.00085 0.00070 0.00016 0.00086 2.88669 R16 2.07669 0.00016 -0.00007 -0.00030 -0.00037 2.07632 R17 2.06367 -0.00016 -0.00007 -0.00062 -0.00069 2.06297 R18 2.30739 -0.00042 -0.00003 -0.00038 -0.00041 2.30698 R19 2.60310 -0.00097 0.00014 -0.00028 -0.00014 2.60296 R20 1.91289 -0.00057 0.00037 -0.00067 -0.00030 1.91259 R21 1.91155 -0.00078 0.00020 -0.00049 -0.00029 1.91126 R22 2.28168 0.00047 0.00036 0.00057 0.00093 2.28261 R23 2.58133 -0.00299 -0.00196 -0.00429 -0.00625 2.57508 R24 1.84348 0.00055 0.00098 0.00093 0.00192 1.84539 A1 1.89302 0.00045 -0.00120 0.00237 0.00118 1.89419 A2 1.90382 -0.00039 0.00101 -0.00217 -0.00116 1.90266 A3 1.98656 -0.00001 0.00029 0.00017 0.00046 1.98701 A4 1.87274 0.00001 -0.00037 0.00004 -0.00033 1.87241 A5 1.89854 -0.00005 -0.00040 0.00009 -0.00031 1.89823 A6 1.90584 0.00000 0.00062 -0.00048 0.00013 1.90597 A7 2.13410 0.00010 0.00018 -0.00018 0.00000 2.13410 A8 2.01895 -0.00002 0.00011 -0.00081 -0.00070 2.01825 A9 2.13001 -0.00008 -0.00031 0.00094 0.00063 2.13064 A10 2.10809 0.00035 -0.00150 0.00209 0.00055 2.10864 A11 2.10982 -0.00014 0.00056 -0.00118 -0.00065 2.10918 A12 2.06330 -0.00021 0.00091 -0.00186 -0.00098 2.06232 A13 1.95159 -0.00029 -0.00005 0.00109 0.00103 1.95262 A14 1.93319 0.00069 -0.00074 0.00180 0.00105 1.93424 A15 1.88588 -0.00020 -0.00018 -0.00456 -0.00473 1.88114 A16 1.92931 -0.00019 0.00222 0.00067 0.00289 1.93220 A17 1.88801 0.00023 -0.00039 0.00271 0.00231 1.89033 A18 1.87302 -0.00024 -0.00096 -0.00194 -0.00290 1.87012 A19 1.98607 -0.00056 0.00005 -0.00232 -0.00227 1.98380 A20 1.84949 -0.00031 -0.00107 0.00360 0.00252 1.85201 A21 1.90451 0.00039 0.00095 0.00326 0.00420 1.90872 A22 1.91933 0.00078 -0.00045 0.00173 0.00129 1.92063 A23 1.92356 -0.00004 -0.00084 -0.00401 -0.00484 1.91872 A24 1.87657 -0.00026 0.00145 -0.00197 -0.00053 1.87604 A25 1.95588 0.00129 -0.00116 -0.01152 -0.01268 1.94320 A26 1.91028 -0.00030 0.00067 0.00019 0.00090 1.91117 A27 1.94247 -0.00016 -0.00132 -0.00050 -0.00185 1.94062 A28 1.91089 -0.00031 0.00176 0.00617 0.00799 1.91888 A29 1.86776 -0.00069 0.00022 0.00182 0.00199 1.86974 A30 1.87435 0.00012 -0.00019 0.00466 0.00447 1.87882 A31 2.14766 -0.00047 0.00026 0.00421 0.00456 2.15223 A32 2.00254 0.00101 -0.00040 -0.00610 -0.00640 1.99613 A33 2.13168 -0.00052 0.00030 0.00138 0.00177 2.13345 A34 2.02932 0.00001 0.00072 0.00351 0.00409 2.03341 A35 2.10371 0.00037 0.00064 0.00081 0.00131 2.10502 A36 2.03638 -0.00010 0.00146 0.00290 0.00420 2.04058 A37 2.18986 -0.00114 -0.00040 -0.00289 -0.00334 2.18652 A38 1.95474 0.00084 0.00034 0.00142 0.00170 1.95644 A39 2.13800 0.00027 0.00044 0.00113 0.00152 2.13952 A40 1.85012 0.00088 -0.00077 0.00511 0.00434 1.85446 D1 1.07476 -0.00001 -0.00029 -0.00337 -0.00366 1.07109 D2 -2.05006 -0.00012 0.00041 -0.00007 0.00034 -2.04972 D3 -0.95969 -0.00005 0.00026 -0.00355 -0.00328 -0.96298 D4 2.19867 -0.00017 0.00096 -0.00024 0.00072 2.19940 D5 -3.09268 0.00025 -0.00147 -0.00144 -0.00291 -3.09559 D6 0.06568 0.00013 -0.00077 0.00187 0.00110 0.06678 D7 3.12759 0.00025 -0.00075 0.00981 0.00906 3.13665 D8 -0.08272 0.00013 -0.00089 -0.00672 -0.00761 -0.09033 D9 0.00273 0.00013 -0.00005 0.01311 0.01307 0.01579 D10 3.07560 0.00001 -0.00019 -0.00342 -0.00361 3.07199 D11 1.38202 0.00001 -0.00403 0.02268 0.01865 1.40067 D12 -2.74081 0.00006 -0.00173 0.02566 0.02393 -2.71689 D13 -0.69385 0.00003 -0.00341 0.02161 0.01821 -0.67564 D14 -1.69264 0.00012 -0.00388 0.03875 0.03487 -1.65777 D15 0.46771 0.00017 -0.00158 0.04173 0.04015 0.50786 D16 2.51468 0.00014 -0.00326 0.03769 0.03443 2.54911 D17 -2.98439 0.00004 -0.00098 -0.01864 -0.01961 -3.00400 D18 -0.87329 0.00046 -0.00223 -0.01540 -0.01764 -0.89093 D19 1.14265 0.00019 -0.00065 -0.01425 -0.01489 1.12777 D20 1.13626 -0.00050 -0.00160 -0.02225 -0.02385 1.11241 D21 -3.03582 -0.00008 -0.00286 -0.01901 -0.02188 -3.05770 D22 -1.01988 -0.00035 -0.00127 -0.01786 -0.01913 -1.03901 D23 -0.90978 -0.00024 -0.00147 -0.02188 -0.02335 -0.93313 D24 1.20131 0.00019 -0.00273 -0.01864 -0.02137 1.17994 D25 -3.06593 -0.00009 -0.00114 -0.01749 -0.01862 -3.08455 D26 2.59361 0.00051 0.01481 -0.00740 0.00740 2.60101 D27 -0.58432 -0.00021 0.02178 -0.01773 0.00405 -0.58027 D28 -1.51649 0.00049 0.01581 -0.00423 0.01157 -1.50493 D29 1.58877 -0.00024 0.02278 -0.01457 0.00821 1.59698 D30 0.53877 0.00052 0.01597 -0.00175 0.01422 0.55300 D31 -2.63915 -0.00020 0.02295 -0.01209 0.01087 -2.62828 D32 3.05428 0.00012 -0.00242 0.00508 0.00264 3.05692 D33 0.93092 -0.00013 -0.00447 0.00479 0.00033 0.93126 D34 -1.13812 0.00000 -0.00386 -0.00078 -0.00463 -1.14275 D35 0.98270 0.00033 -0.00075 0.00080 0.00002 0.98272 D36 -1.14065 0.00008 -0.00281 0.00051 -0.00229 -1.14294 D37 3.07349 0.00021 -0.00220 -0.00506 -0.00725 3.06623 D38 -1.08315 0.00020 -0.00177 0.00461 0.00283 -1.08032 D39 3.07668 -0.00005 -0.00382 0.00432 0.00052 3.07720 D40 1.00763 0.00008 -0.00321 -0.00125 -0.00444 1.00319 D41 1.99626 -0.00008 -0.00281 -0.14440 -0.14718 1.84908 D42 -1.09154 -0.00053 -0.01196 -0.13378 -0.14574 -1.23728 D43 -2.16392 0.00017 -0.00146 -0.14755 -0.14900 -2.31292 D44 1.03147 -0.00027 -0.01061 -0.13693 -0.14756 0.88391 D45 -0.13768 -0.00022 -0.00057 -0.13789 -0.13845 -0.27613 D46 3.05771 -0.00066 -0.00972 -0.12727 -0.13701 2.92070 D47 -2.98586 0.00000 0.00034 -0.01488 -0.01460 -3.00046 D48 -0.35494 0.00056 0.00610 0.00097 0.00708 -0.34786 D49 0.20898 -0.00044 -0.00879 -0.00447 -0.01327 0.19570 D50 2.83990 0.00012 -0.00303 0.01138 0.00840 2.84831 D51 -3.10006 0.00016 -0.00263 0.00098 -0.00164 -3.10169 D52 0.00645 -0.00058 0.00409 -0.00909 -0.00500 0.00145 Item Value Threshold Converged? Maximum Force 0.002992 0.002500 NO RMS Force 0.000514 0.001667 YES Maximum Displacement 0.437658 0.010000 NO RMS Displacement 0.072521 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519668 0.000000 3 O 2.409428 1.226769 0.000000 4 N 2.445791 1.368524 2.271774 0.000000 5 C 3.814342 2.456330 2.773885 1.455819 0.000000 6 C 4.551742 3.219570 3.300589 2.492736 1.552435 7 C 5.984032 4.558257 4.377590 3.866994 2.588987 8 C 6.892726 5.555164 5.288193 5.016955 3.933607 9 O 7.811120 6.537943 6.396302 5.862219 4.786849 10 N 6.844716 5.558867 5.064577 5.354291 4.470437 11 C 4.847044 3.702301 4.191587 2.448767 1.518365 12 O 5.908924 4.693040 4.994929 3.549223 2.425479 13 O 4.817938 4.018661 4.821187 2.658353 2.391419 14 H 1.095125 2.136922 2.736094 3.135572 4.418447 15 H 1.093725 2.142117 2.706745 3.191166 4.467023 16 H 1.094391 2.202699 3.316892 2.565914 4.021512 17 H 2.595068 2.076279 3.173729 1.010156 2.127905 18 H 4.062147 2.600054 2.500348 2.070750 1.093673 19 H 4.163686 2.871456 2.718805 2.625914 2.132211 20 H 4.771608 3.670416 4.019528 2.782368 2.177597 21 H 6.099471 4.596916 4.177344 4.097676 2.781987 22 H 6.573671 5.182615 5.161294 4.262349 2.898365 23 H 7.689153 6.466520 5.953025 6.304127 5.463209 24 H 6.467322 5.147103 4.467605 5.129016 4.288902 25 H 5.720488 4.954197 5.730938 3.605493 3.219527 6 7 8 9 10 6 C 0.000000 7 C 1.540479 0.000000 8 C 2.533572 1.527569 0.000000 9 O 3.393180 2.423273 1.220800 0.000000 10 N 3.084008 2.442786 1.377429 2.276329 0.000000 11 C 2.526342 3.092829 4.511291 5.094074 5.385412 12 O 3.246119 3.258367 4.706558 5.214610 5.685198 13 O 3.233357 4.063253 5.297766 5.706731 6.213580 14 H 5.342125 6.683152 7.682173 8.660602 7.598691 15 H 4.893743 6.327785 7.028973 7.944103 6.804850 16 H 4.803571 6.296581 7.228535 8.029039 7.342300 17 H 3.065415 4.465941 5.572617 6.271079 6.033284 18 H 2.161674 2.765168 4.163581 5.155587 4.536421 19 H 1.092939 2.172947 2.750111 3.757234 2.779321 20 H 1.096774 2.174415 2.794205 3.314816 3.502196 21 H 2.170351 1.098740 2.164645 3.186117 2.664934 22 H 2.186447 1.091679 2.123088 2.535629 3.325817 23 H 4.034333 3.361665 2.041078 2.490759 1.012101 24 H 3.126311 2.603968 2.083007 3.164640 1.011395 25 H 4.006333 4.591784 5.815466 6.091079 6.853613 11 12 13 14 15 11 C 0.000000 12 O 1.207904 0.000000 13 O 1.362673 2.255839 0.000000 14 H 5.381702 6.337606 5.433799 0.000000 15 H 5.639184 6.724775 5.621687 1.762709 0.000000 16 H 4.784673 5.906701 4.450928 1.779861 1.783641 17 H 2.590558 3.767497 2.254908 3.338712 3.381155 18 H 2.116811 2.598952 3.244039 4.450164 4.726824 19 H 3.437511 4.203676 4.095629 4.967317 4.300477 20 H 2.759397 3.598690 3.016380 5.685857 5.062866 21 H 3.396334 3.366591 4.583404 6.652586 6.475832 22 H 2.826912 2.718037 3.742957 7.260898 7.030392 23 H 6.343951 6.619916 7.121109 8.464645 7.557290 24 H 5.362985 5.655005 6.311021 7.116462 6.431493 25 H 1.885567 2.287909 0.976541 6.275321 6.558239 16 17 18 19 20 16 H 0.000000 17 H 2.270678 0.000000 18 H 4.485768 2.924691 0.000000 19 H 4.598278 3.336554 2.487325 0.000000 20 H 4.808105 3.013348 3.065914 1.765761 0.000000 21 H 6.555063 4.853865 2.507241 2.539962 3.077511 22 H 6.750791 4.699607 3.174184 3.083673 2.510422 23 H 8.186518 6.950048 5.547877 3.698512 4.319108 24 H 7.089293 5.928733 4.139922 2.637666 3.800746 25 H 5.296960 3.178620 3.956547 4.950042 3.758240 21 22 23 24 25 21 H 0.000000 22 H 1.768132 0.000000 23 H 3.595781 4.131083 0.000000 24 H 2.446449 3.610897 1.724546 0.000000 25 H 5.103786 4.057864 7.736879 7.002646 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.697637 -1.630970 -0.619136 2 6 0 -2.413978 -1.233112 0.090314 3 8 0 -1.895149 -1.937899 0.949996 4 7 0 -1.886470 -0.023997 -0.273876 5 6 0 -0.662166 0.470644 0.339167 6 6 0 0.601761 -0.172652 -0.292271 7 6 0 1.907255 0.172571 0.449067 8 6 0 3.097802 -0.580283 -0.141928 9 8 0 3.948491 -0.049064 -0.837979 10 7 0 3.100585 -1.933000 0.117802 11 6 0 -0.591435 1.985171 0.257717 12 8 0 -0.051153 2.702759 1.065303 13 8 0 -1.174340 2.465275 -0.876568 14 1 0 -4.495035 -1.717182 0.126533 15 1 0 -3.564825 -2.619220 -1.068531 16 1 0 -4.013528 -0.923532 -1.392076 17 1 0 -2.294459 0.513910 -1.025286 18 1 0 -0.689082 0.205633 1.399905 19 1 0 0.434339 -1.252519 -0.272968 20 1 0 0.677388 0.130428 -1.343621 21 1 0 1.799975 -0.073099 1.514604 22 1 0 2.132450 1.238281 0.376168 23 1 0 3.934049 -2.442180 -0.147569 24 1 0 2.556245 -2.311893 0.881382 25 1 0 -1.048723 3.433555 -0.859618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9216213 0.4650081 0.3424508 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.4895263310 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.412561506 A.U. after 13 cycles Convg = 0.4099D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002011147 RMS 0.000407127 Step number 21 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.14D+00 RLast= 3.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00060 0.00188 0.00247 0.00307 0.00496 Eigenvalues --- 0.01514 0.02189 0.02395 0.02948 0.03129 Eigenvalues --- 0.03273 0.03324 0.03682 0.03875 0.04541 Eigenvalues --- 0.04713 0.04814 0.05424 0.05562 0.05861 Eigenvalues --- 0.06962 0.07351 0.08080 0.08645 0.09572 Eigenvalues --- 0.12462 0.12971 0.15776 0.15922 0.15981 Eigenvalues --- 0.16007 0.16103 0.16134 0.16806 0.18374 Eigenvalues --- 0.18861 0.21852 0.22394 0.23685 0.24725 Eigenvalues --- 0.24927 0.25205 0.26125 0.26706 0.28372 Eigenvalues --- 0.28607 0.30258 0.34089 0.34283 0.34413 Eigenvalues --- 0.34504 0.34554 0.34610 0.34669 0.34924 Eigenvalues --- 0.36774 0.38108 0.39218 0.44469 0.55074 Eigenvalues --- 0.60935 0.61187 0.63924 0.67301 0.70962 Eigenvalues --- 0.75008 0.93184 0.95540 1.016771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.70846 -0.21636 -0.82919 0.33710 Cosine: 0.520 > 0.500 Length: 1.788 GDIIS step was calculated using 4 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.07838015 RMS(Int)= 0.00372697 Iteration 2 RMS(Cart)= 0.00498088 RMS(Int)= 0.00029171 Iteration 3 RMS(Cart)= 0.00002310 RMS(Int)= 0.00029137 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87176 0.00034 -0.00014 0.00025 0.00010 2.87186 R2 2.06949 -0.00022 0.00047 -0.00037 0.00010 2.06958 R3 2.06684 0.00012 -0.00023 0.00023 0.00000 2.06684 R4 2.06810 0.00002 0.00002 0.00001 0.00003 2.06813 R5 2.31826 -0.00059 -0.00078 -0.00044 -0.00121 2.31704 R6 2.58614 -0.00058 0.00329 -0.00077 0.00253 2.58866 R7 2.75110 0.00010 0.00209 -0.00141 0.00068 2.75178 R8 1.90892 -0.00055 0.00044 -0.00033 0.00011 1.90903 R9 2.93368 -0.00043 -0.00513 0.00153 -0.00360 2.93008 R10 2.86929 0.00073 0.00221 -0.00006 0.00214 2.87144 R11 2.06674 -0.00028 0.00022 -0.00079 -0.00057 2.06618 R12 2.91108 -0.00019 0.00468 -0.00230 0.00238 2.91346 R13 2.06536 0.00050 0.00005 0.00181 0.00186 2.06722 R14 2.07260 -0.00001 -0.00029 0.00013 -0.00017 2.07244 R15 2.88669 0.00042 0.00156 -0.00066 0.00090 2.88759 R16 2.07632 -0.00012 -0.00107 -0.00056 -0.00163 2.07469 R17 2.06297 0.00006 -0.00018 0.00006 -0.00011 2.06286 R18 2.30698 -0.00019 -0.00029 0.00042 0.00013 2.30711 R19 2.60296 -0.00118 -0.00139 -0.00269 -0.00409 2.59888 R20 1.91259 -0.00053 -0.00045 -0.00072 -0.00117 1.91143 R21 1.91126 -0.00098 -0.00081 -0.00142 -0.00223 1.90903 R22 2.28261 0.00031 0.00091 0.00069 0.00160 2.28421 R23 2.57508 -0.00132 -0.00640 -0.00079 -0.00720 2.56788 R24 1.84539 -0.00042 0.00230 -0.00096 0.00134 1.84673 A1 1.89419 0.00027 0.00041 0.00058 0.00099 1.89518 A2 1.90266 -0.00023 -0.00067 -0.00008 -0.00075 1.90191 A3 1.98701 -0.00008 0.00083 -0.00056 0.00027 1.98729 A4 1.87241 0.00004 -0.00059 0.00017 -0.00043 1.87198 A5 1.89823 0.00005 -0.00061 0.00039 -0.00021 1.89803 A6 1.90597 -0.00003 0.00052 -0.00045 0.00008 1.90606 A7 2.13410 0.00016 0.00002 0.00103 0.00105 2.13515 A8 2.01825 -0.00001 -0.00089 0.00038 -0.00051 2.01774 A9 2.13064 -0.00015 0.00078 -0.00134 -0.00056 2.13009 A10 2.10864 0.00020 0.00017 -0.00065 -0.00054 2.10811 A11 2.10918 -0.00012 -0.00025 -0.00040 -0.00070 2.10848 A12 2.06232 -0.00009 -0.00067 0.00064 -0.00008 2.06223 A13 1.95262 -0.00024 0.00173 -0.00105 0.00066 1.95329 A14 1.93424 0.00049 0.00085 0.00221 0.00304 1.93728 A15 1.88114 -0.00013 -0.00635 -0.00098 -0.00733 1.87381 A16 1.93220 -0.00019 0.00335 -0.00119 0.00214 1.93433 A17 1.89033 0.00010 0.00269 -0.00245 0.00024 1.89056 A18 1.87012 -0.00003 -0.00266 0.00356 0.00089 1.87101 A19 1.98380 0.00045 -0.00224 0.00376 0.00152 1.98533 A20 1.85201 -0.00021 0.00188 0.00027 0.00214 1.85415 A21 1.90872 -0.00027 0.00419 -0.00055 0.00363 1.91234 A22 1.92063 -0.00008 -0.00009 -0.00461 -0.00470 1.91593 A23 1.91872 0.00003 -0.00482 0.00025 -0.00456 1.91415 A24 1.87604 0.00005 0.00157 0.00073 0.00227 1.87831 A25 1.94320 0.00077 -0.00761 -0.00736 -0.01498 1.92822 A26 1.91117 -0.00018 0.00201 0.00019 0.00224 1.91342 A27 1.94062 -0.00019 -0.00298 -0.00334 -0.00637 1.93425 A28 1.91888 -0.00008 0.00484 0.00839 0.01328 1.93215 A29 1.86974 -0.00035 0.00187 0.00201 0.00380 1.87354 A30 1.87882 -0.00000 0.00215 0.00055 0.00270 1.88151 A31 2.15223 -0.00147 0.00178 -0.00382 -0.00206 2.15017 A32 1.99613 0.00201 -0.00434 0.00444 0.00008 1.99621 A33 2.13345 -0.00054 0.00232 -0.00085 0.00145 2.13490 A34 2.03341 0.00011 0.00771 0.00560 0.01158 2.04499 A35 2.10502 0.00052 0.00692 0.00561 0.01082 2.11584 A36 2.04058 -0.00026 0.00947 0.00316 0.01076 2.05134 A37 2.18652 -0.00079 -0.00310 -0.00194 -0.00501 2.18150 A38 1.95644 0.00061 0.00147 0.00113 0.00262 1.95907 A39 2.13952 0.00016 0.00150 0.00067 0.00219 2.14171 A40 1.85446 0.00034 0.00442 -0.00181 0.00261 1.85707 D1 1.07109 0.00008 -0.00355 0.00064 -0.00290 1.06819 D2 -2.04972 -0.00016 0.00107 -0.00291 -0.00184 -2.05156 D3 -0.96298 0.00002 -0.00269 0.00016 -0.00253 -0.96551 D4 2.19940 -0.00023 0.00193 -0.00339 -0.00147 2.19792 D5 -3.09559 0.00028 -0.00347 0.00119 -0.00228 -3.09787 D6 0.06678 0.00004 0.00115 -0.00236 -0.00122 0.06556 D7 3.13665 0.00022 0.00591 0.00135 0.00726 -3.13928 D8 -0.09033 0.00017 -0.00520 -0.00427 -0.00947 -0.09981 D9 0.01579 -0.00003 0.01052 -0.00223 0.00829 0.02409 D10 3.07199 -0.00008 -0.00059 -0.00785 -0.00843 3.06356 D11 1.40067 0.00005 0.03978 0.00973 0.04951 1.45018 D12 -2.71689 -0.00001 0.04601 0.00905 0.05505 -2.66183 D13 -0.67564 0.00015 0.03949 0.01398 0.05347 -0.62216 D14 -1.65777 0.00010 0.05058 0.01525 0.06583 -1.59194 D15 0.50786 0.00004 0.05681 0.01457 0.07138 0.57924 D16 2.54911 0.00020 0.05030 0.01950 0.06980 2.61891 D17 -3.00400 0.00026 -0.02594 0.01414 -0.01179 -3.01580 D18 -0.89093 0.00029 -0.02611 0.01085 -0.01526 -0.90619 D19 1.12777 0.00011 -0.02126 0.01157 -0.00967 1.11809 D20 1.11241 -0.00006 -0.03076 0.01292 -0.01784 1.09457 D21 -3.05770 -0.00003 -0.03093 0.00962 -0.02131 -3.07901 D22 -1.03901 -0.00021 -0.02607 0.01035 -0.01572 -1.05473 D23 -0.93313 0.00002 -0.03102 0.01075 -0.02027 -0.95341 D24 1.17994 0.00005 -0.03118 0.00745 -0.02374 1.15620 D25 -3.08455 -0.00013 -0.02633 0.00818 -0.01815 -3.10270 D26 2.60101 0.00044 0.00919 0.03555 0.04473 2.64574 D27 -0.58027 -0.00012 0.00792 0.03164 0.03955 -0.54072 D28 -1.50493 0.00035 0.01444 0.03492 0.04937 -1.45556 D29 1.59698 -0.00021 0.01317 0.03102 0.04419 1.64117 D30 0.55300 0.00035 0.01793 0.03343 0.05136 0.60436 D31 -2.62828 -0.00022 0.01666 0.02952 0.04618 -2.58210 D32 3.05692 0.00023 0.00677 0.03216 0.03890 3.09582 D33 0.93126 -0.00005 0.00426 0.02631 0.03057 0.96183 D34 -1.14275 0.00018 0.00215 0.02757 0.02975 -1.11301 D35 0.98272 0.00026 0.00592 0.03257 0.03847 1.02119 D36 -1.14294 -0.00003 0.00341 0.02672 0.03014 -1.11281 D37 3.06623 0.00020 0.00130 0.02798 0.02931 3.09554 D38 -1.08032 0.00023 0.00697 0.03433 0.04127 -1.03906 D39 3.07720 -0.00006 0.00445 0.02847 0.03294 3.11014 D40 1.00319 0.00018 0.00235 0.02974 0.03211 1.03530 D41 1.84908 -0.00027 -0.08559 -0.08656 -0.17213 1.67695 D42 -1.23728 -0.00018 -0.08049 -0.08190 -0.16240 -1.39968 D43 -2.31292 -0.00003 -0.08487 -0.08549 -0.17036 -2.48328 D44 0.88391 0.00005 -0.07977 -0.08084 -0.16062 0.72329 D45 -0.27613 -0.00027 -0.07853 -0.07929 -0.15782 -0.43395 D46 2.92070 -0.00019 -0.07343 -0.07464 -0.14808 2.77261 D47 -3.00046 -0.00037 -0.02765 -0.01950 -0.04747 -3.04794 D48 -0.34786 0.00037 0.02274 0.01278 0.03583 -0.31203 D49 0.19570 -0.00025 -0.02261 -0.01479 -0.03771 0.15799 D50 2.84831 0.00049 0.02778 0.01748 0.04559 2.89389 D51 -3.10169 0.00017 -0.00290 0.00450 0.00158 -3.10011 D52 0.00145 -0.00040 -0.00431 0.00065 -0.00365 -0.00221 Item Value Threshold Converged? Maximum Force 0.002011 0.002500 YES RMS Force 0.000407 0.001667 YES Maximum Displacement 0.406323 0.010000 NO RMS Displacement 0.079150 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519723 0.000000 3 O 2.409619 1.226126 0.000000 4 N 2.446555 1.369861 2.272063 0.000000 5 C 3.815224 2.457421 2.773962 1.456177 0.000000 6 C 4.565058 3.245392 3.351825 2.491986 1.550530 7 C 6.000030 4.583690 4.427573 3.869133 2.589728 8 C 6.911016 5.591146 5.374877 5.008244 3.926401 9 O 7.717247 6.481112 6.414014 5.754895 4.711945 10 N 7.004158 5.718673 5.265946 5.457500 4.538282 11 C 4.845948 3.695812 4.173474 2.452568 1.519499 12 O 5.917236 4.689819 4.970954 3.560092 2.424141 13 O 4.803621 4.004222 4.801117 2.651429 2.391402 14 H 1.095176 2.137736 2.736487 3.137731 4.422623 15 H 1.093726 2.141619 2.707433 3.191113 4.465365 16 H 1.094405 2.202948 3.316953 2.566305 4.022128 17 H 2.595563 2.077143 3.173564 1.010214 2.128225 18 H 4.048112 2.578007 2.461020 2.065454 1.093374 19 H 4.191663 2.914902 2.799381 2.633879 2.132895 20 H 4.785022 3.699146 4.075685 2.780269 2.178526 21 H 6.121035 4.623865 4.217226 4.113827 2.798405 22 H 6.569479 5.184770 5.180489 4.246612 2.880919 23 H 7.821389 6.604181 6.146929 6.378053 5.512281 24 H 6.726021 5.396745 4.755505 5.312444 4.412653 25 H 5.709352 4.940823 5.707247 3.603698 3.221169 6 7 8 9 10 6 C 0.000000 7 C 1.541736 0.000000 8 C 2.521964 1.528046 0.000000 9 O 3.305651 2.422437 1.220869 0.000000 10 N 3.159483 2.441484 1.375266 2.275365 0.000000 11 C 2.527557 3.086196 4.489956 5.015764 5.417941 12 O 3.223419 3.215964 4.650980 5.137130 5.648120 13 O 3.259149 4.080860 5.297952 5.622683 6.291472 14 H 5.363934 6.710520 7.720326 8.593051 7.775761 15 H 4.909563 6.344186 7.052792 7.856182 6.976021 16 H 4.799224 6.295978 7.212311 7.884509 7.469948 17 H 3.037237 4.445408 5.521233 6.100677 6.101669 18 H 2.159963 2.774700 4.177301 5.132040 4.594287 19 H 1.093924 2.171363 2.748530 3.677011 2.890729 20 H 1.096687 2.172117 2.756293 3.160253 3.575012 21 H 2.172465 1.097880 2.174048 3.230872 2.619969 22 H 2.182937 1.091618 2.126307 2.560830 3.309285 23 H 4.080787 3.366134 2.045688 2.498004 1.011483 24 H 3.254862 2.606530 2.086258 3.170209 1.010213 25 H 4.027124 4.603025 5.806491 6.008877 6.907973 11 12 13 14 15 11 C 0.000000 12 O 1.208753 0.000000 13 O 1.358865 2.254518 0.000000 14 H 5.369445 6.341346 5.389670 0.000000 15 H 5.643608 6.730232 5.630673 1.762475 0.000000 16 H 4.792844 5.929476 4.444507 1.779781 1.783707 17 H 2.613110 3.802578 2.266279 3.342846 3.378520 18 H 2.118245 2.607797 3.233617 4.446612 4.699243 19 H 3.441157 4.183472 4.124902 5.010886 4.326264 20 H 2.771094 3.584684 3.064979 5.701809 5.087591 21 H 3.408188 3.350528 4.608244 6.692212 6.485380 22 H 2.798407 2.646752 3.743764 7.258822 7.033415 23 H 6.361996 6.579869 7.174840 8.623158 7.701411 24 H 5.430073 5.633949 6.428686 7.393532 6.701950 25 H 1.884540 2.289413 0.977248 6.231650 6.569873 16 17 18 19 20 16 H 0.000000 17 H 2.270965 0.000000 18 H 4.480432 2.932026 0.000000 19 H 4.603626 3.313633 2.478405 0.000000 20 H 4.798553 2.973197 3.066473 1.767955 0.000000 21 H 6.567760 4.857309 2.534872 2.527681 3.076971 22 H 6.734663 4.668123 3.165400 3.080381 2.513490 23 H 8.277242 6.979605 5.602317 3.773516 4.349383 24 H 7.317735 6.082567 4.242835 2.829504 3.926743 25 H 5.297759 3.199909 3.950832 4.974520 3.800335 21 22 23 24 25 21 H 0.000000 22 H 1.769128 0.000000 23 H 3.580907 4.124612 0.000000 24 H 2.380420 3.581230 1.728677 0.000000 25 H 5.124902 4.052836 7.769904 7.087758 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713323 -1.608907 -0.660207 2 6 0 -2.447085 -1.217168 0.083259 3 8 0 -1.978263 -1.901710 0.986030 4 7 0 -1.876041 -0.033373 -0.302822 5 6 0 -0.657842 0.448743 0.332791 6 6 0 0.610698 -0.194019 -0.285112 7 6 0 1.911005 0.149902 0.468458 8 6 0 3.101224 -0.571511 -0.162309 9 8 0 3.838215 -0.051824 -0.985287 10 7 0 3.230593 -1.888281 0.212838 11 6 0 -0.577532 1.965062 0.276158 12 8 0 -0.004128 2.659416 1.082485 13 8 0 -1.184083 2.471424 -0.829377 14 1 0 -4.540005 -1.651795 0.056847 15 1 0 -3.587674 -2.614715 -1.071058 16 1 0 -3.983350 -0.921267 -1.467648 17 1 0 -2.238078 0.482467 -1.092361 18 1 0 -0.706828 0.166736 1.388035 19 1 0 0.446332 -1.275341 -0.265183 20 1 0 0.701505 0.108649 -1.335287 21 1 0 1.807514 -0.123883 1.526604 22 1 0 2.116316 1.220915 0.419366 23 1 0 4.050415 -2.382990 -0.113129 24 1 0 2.764438 -2.247119 1.034097 25 1 0 -1.049236 3.438861 -0.799435 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9292081 0.4585268 0.3430879 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 814.0367767542 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.412839430 A.U. after 13 cycles Convg = 0.4922D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002128588 RMS 0.000418895 Step number 22 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.35D+00 RLast= 4.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00015 0.00186 0.00289 0.00397 0.00599 Eigenvalues --- 0.01515 0.02202 0.02384 0.02811 0.03148 Eigenvalues --- 0.03271 0.03345 0.03671 0.03898 0.04592 Eigenvalues --- 0.04678 0.04856 0.05454 0.05579 0.05786 Eigenvalues --- 0.06987 0.07332 0.08078 0.08656 0.09461 Eigenvalues --- 0.12433 0.12921 0.15756 0.15965 0.15972 Eigenvalues --- 0.16003 0.16093 0.16108 0.16873 0.18581 Eigenvalues --- 0.18858 0.21593 0.22210 0.23644 0.24666 Eigenvalues --- 0.24861 0.25195 0.26147 0.26652 0.27765 Eigenvalues --- 0.28673 0.31050 0.34083 0.34283 0.34401 Eigenvalues --- 0.34504 0.34562 0.34626 0.34644 0.34802 Eigenvalues --- 0.36609 0.38312 0.39188 0.45148 0.56740 Eigenvalues --- 0.60996 0.61185 0.63472 0.67457 0.70717 Eigenvalues --- 0.75188 0.93134 0.95786 1.015731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.44156 0.25597 -0.76323 0.13752 0.08291 DIIS coeff's: -0.10214 -0.05260 Cosine: 0.728 > 0.500 Length: 2.062 GDIIS step was calculated using 7 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.08889451 RMS(Int)= 0.03124790 Iteration 2 RMS(Cart)= 0.06242497 RMS(Int)= 0.00264121 Iteration 3 RMS(Cart)= 0.00377794 RMS(Int)= 0.00028411 Iteration 4 RMS(Cart)= 0.00000839 RMS(Int)= 0.00028401 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028401 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87186 0.00025 -0.00006 0.00051 0.00045 2.87231 R2 2.06958 -0.00026 0.00016 -0.00059 -0.00043 2.06916 R3 2.06684 0.00015 -0.00006 0.00036 0.00030 2.06715 R4 2.06813 -0.00001 0.00003 -0.00003 0.00001 2.06813 R5 2.31704 -0.00011 -0.00070 -0.00042 -0.00112 2.31592 R6 2.58866 -0.00110 0.00213 -0.00077 0.00135 2.59002 R7 2.75178 -0.00042 0.00109 -0.00188 -0.00078 2.75099 R8 1.90903 -0.00059 0.00012 -0.00053 -0.00041 1.90862 R9 2.93008 0.00040 -0.00410 0.00251 -0.00159 2.92849 R10 2.87144 0.00060 0.00162 0.00035 0.00197 2.87341 R11 2.06618 -0.00020 -0.00042 -0.00063 -0.00106 2.06512 R12 2.91346 -0.00045 0.00444 -0.00294 0.00150 2.91496 R13 2.06722 0.00024 0.00036 0.00136 0.00172 2.06894 R14 2.07244 0.00002 -0.00038 0.00031 -0.00007 2.07237 R15 2.88759 -0.00016 0.00000 -0.00137 -0.00137 2.88622 R16 2.07469 -0.00003 -0.00083 -0.00123 -0.00206 2.07263 R17 2.06286 0.00011 -0.00064 0.00094 0.00029 2.06315 R18 2.30711 0.00033 -0.00018 0.00090 0.00073 2.30783 R19 2.59888 -0.00118 -0.00130 -0.00318 -0.00448 2.59440 R20 1.91143 -0.00033 -0.00068 -0.00055 -0.00123 1.91020 R21 1.90903 -0.00064 -0.00083 -0.00151 -0.00235 1.90668 R22 2.28421 -0.00013 0.00103 0.00037 0.00140 2.28561 R23 2.56788 0.00057 -0.00526 0.00003 -0.00523 2.56265 R24 1.84673 -0.00104 0.00122 -0.00136 -0.00013 1.84660 A1 1.89518 0.00013 0.00106 0.00060 0.00166 1.89684 A2 1.90191 -0.00011 -0.00085 -0.00045 -0.00130 1.90061 A3 1.98729 -0.00020 0.00024 -0.00105 -0.00081 1.98647 A4 1.87198 0.00007 -0.00027 0.00060 0.00033 1.87231 A5 1.89803 0.00014 -0.00029 0.00111 0.00082 1.89884 A6 1.90606 -0.00002 0.00008 -0.00069 -0.00061 1.90545 A7 2.13515 -0.00011 0.00039 -0.00010 0.00028 2.13543 A8 2.01774 -0.00028 -0.00060 -0.00132 -0.00192 2.01581 A9 2.13009 0.00039 0.00016 0.00152 0.00167 2.13176 A10 2.10811 0.00055 0.00009 0.00193 0.00175 2.10985 A11 2.10848 -0.00036 -0.00077 -0.00220 -0.00325 2.10523 A12 2.06223 -0.00019 -0.00075 -0.00027 -0.00130 2.06094 A13 1.95329 -0.00043 0.00115 -0.00108 0.00006 1.95334 A14 1.93728 0.00044 0.00205 0.00286 0.00490 1.94218 A15 1.87381 -0.00003 -0.00590 -0.00136 -0.00726 1.86655 A16 1.93433 -0.00004 0.00123 -0.00263 -0.00142 1.93292 A17 1.89056 0.00010 0.00146 0.00016 0.00162 1.89219 A18 1.87101 -0.00003 -0.00029 0.00219 0.00191 1.87292 A19 1.98533 0.00114 -0.00084 0.00545 0.00463 1.98996 A20 1.85415 -0.00052 0.00454 -0.00018 0.00437 1.85853 A21 1.91234 -0.00051 0.00406 -0.00054 0.00352 1.91586 A22 1.91593 -0.00016 -0.00177 -0.00513 -0.00693 1.90901 A23 1.91415 -0.00011 -0.00539 -0.00098 -0.00639 1.90776 A24 1.87831 0.00010 -0.00019 0.00121 0.00090 1.87921 A25 1.92822 0.00061 -0.02006 -0.00991 -0.03009 1.89813 A26 1.91342 -0.00010 0.00086 0.00114 0.00241 1.91582 A27 1.93425 -0.00000 -0.00346 -0.00375 -0.00737 1.92688 A28 1.93215 -0.00010 0.01364 0.01085 0.02430 1.95645 A29 1.87354 -0.00036 0.00428 0.00207 0.00558 1.87912 A30 1.88151 -0.00007 0.00617 -0.00008 0.00577 1.88728 A31 2.15017 -0.00172 0.00414 -0.00843 -0.00442 2.14574 A32 1.99621 0.00213 -0.00635 0.00736 0.00088 1.99710 A33 2.13490 -0.00041 0.00185 0.00045 0.00216 2.13706 A34 2.04499 -0.00001 0.00676 0.00562 0.01084 2.05583 A35 2.11584 0.00045 0.00313 0.00764 0.00923 2.12506 A36 2.05134 -0.00027 0.00543 0.00345 0.00726 2.05861 A37 2.18150 -0.00035 -0.00319 -0.00150 -0.00471 2.17679 A38 1.95907 0.00076 0.00148 0.00185 0.00332 1.96238 A39 2.14171 -0.00043 0.00148 -0.00048 0.00098 2.14269 A40 1.85707 0.00009 0.00323 -0.00127 0.00196 1.85903 D1 1.06819 0.00012 -0.00404 0.00054 -0.00350 1.06469 D2 -2.05156 -0.00016 -0.00074 -0.00445 -0.00519 -2.05675 D3 -0.96551 0.00002 -0.00385 -0.00025 -0.00410 -0.96961 D4 2.19792 -0.00025 -0.00055 -0.00524 -0.00578 2.19214 D5 -3.09787 0.00027 -0.00349 0.00169 -0.00180 -3.09967 D6 0.06556 -0.00001 -0.00019 -0.00329 -0.00348 0.06208 D7 -3.13928 0.00017 0.00925 0.00625 0.01549 -3.12378 D8 -0.09981 0.00019 -0.01318 -0.00003 -0.01320 -0.11300 D9 0.02409 -0.00010 0.01254 0.00131 0.01383 0.03792 D10 3.06356 -0.00008 -0.00989 -0.00498 -0.01486 3.04870 D11 1.45018 -0.00008 0.03337 0.02189 0.05526 1.50544 D12 -2.66183 -0.00012 0.03734 0.01979 0.05714 -2.60469 D13 -0.62216 0.00006 0.03464 0.02318 0.05781 -0.56436 D14 -1.59194 -0.00009 0.05522 0.02814 0.08336 -1.50858 D15 0.57924 -0.00013 0.05919 0.02603 0.08524 0.66448 D16 2.61891 0.00006 0.05650 0.02942 0.08591 2.70481 D17 -3.01580 0.00027 -0.01506 0.01602 0.00096 -3.01484 D18 -0.90619 0.00041 -0.01466 0.01279 -0.00188 -0.90807 D19 1.11809 -0.00001 -0.01053 0.01384 0.00332 1.12141 D20 1.09457 0.00004 -0.01949 0.01507 -0.00443 1.09014 D21 -3.07901 0.00018 -0.01909 0.01183 -0.00726 -3.08627 D22 -1.05473 -0.00023 -0.01496 0.01288 -0.00206 -1.05679 D23 -0.95341 0.00004 -0.02071 0.01381 -0.00691 -0.96032 D24 1.15620 0.00018 -0.02031 0.01058 -0.00974 1.14645 D25 -3.10270 -0.00023 -0.01617 0.01162 -0.00455 -3.10725 D26 2.64574 0.00027 0.01375 0.02036 0.03410 2.67984 D27 -0.54072 -0.00007 0.00784 0.01710 0.02495 -0.51577 D28 -1.45556 0.00001 0.01762 0.01911 0.03673 -1.41883 D29 1.64117 -0.00033 0.01171 0.01585 0.02758 1.66875 D30 0.60436 0.00009 0.01990 0.01916 0.03903 0.64339 D31 -2.58210 -0.00025 0.01399 0.01590 0.02989 -2.55221 D32 3.09582 0.00011 0.01243 0.02564 0.03797 3.13379 D33 0.96183 -0.00009 0.00806 0.01780 0.02576 0.98759 D34 -1.11301 0.00005 0.00202 0.01949 0.02169 -1.09132 D35 1.02119 0.00014 0.00842 0.02590 0.03426 1.05544 D36 -1.11281 -0.00006 0.00405 0.01806 0.02205 -1.09076 D37 3.09554 0.00008 -0.00199 0.01975 0.01797 3.11351 D38 -1.03906 0.00018 0.01304 0.02808 0.04100 -0.99805 D39 3.11014 -0.00003 0.00867 0.02024 0.02879 3.13893 D40 1.03530 0.00012 0.00263 0.02192 0.02472 1.06002 D41 1.67695 -0.00026 -0.21865 -0.13154 -0.35003 1.32692 D42 -1.39968 -0.00024 -0.20885 -0.12117 -0.32986 -1.72953 D43 -2.48328 -0.00004 -0.22156 -0.12950 -0.35141 -2.83469 D44 0.72329 -0.00003 -0.21176 -0.11912 -0.33124 0.39204 D45 -0.43395 -0.00039 -0.20497 -0.12244 -0.32721 -0.76116 D46 2.77261 -0.00038 -0.19517 -0.11206 -0.30704 2.46558 D47 -3.04794 -0.00013 -0.02875 -0.02813 -0.05710 -3.10503 D48 -0.31203 0.00024 0.01048 0.01813 0.02883 -0.28320 D49 0.15799 -0.00007 -0.01906 -0.01749 -0.03676 0.12123 D50 2.89389 0.00031 0.02017 0.02878 0.04916 2.94306 D51 -3.10011 0.00014 0.00183 0.00419 0.00606 -3.09405 D52 -0.00221 -0.00019 -0.00400 0.00099 -0.00305 -0.00525 Item Value Threshold Converged? Maximum Force 0.002129 0.002500 YES RMS Force 0.000419 0.001667 YES Maximum Displacement 0.871138 0.010000 NO RMS Displacement 0.144992 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519959 0.000000 3 O 2.409515 1.225534 0.000000 4 N 2.445875 1.370578 2.273237 0.000000 5 C 3.815137 2.458892 2.778253 1.455763 0.000000 6 C 4.576173 3.274908 3.415117 2.490989 1.549690 7 C 6.011110 4.608108 4.481025 3.871408 2.593596 8 C 6.903095 5.610342 5.454855 4.982267 3.909999 9 O 7.457355 6.287561 6.318192 5.521554 4.554683 10 N 7.282863 5.991408 5.584800 5.653607 4.672082 11 C 4.844849 3.688555 4.155339 2.457219 1.520542 12 O 5.923073 4.683637 4.945736 3.569083 2.422796 13 O 4.797044 3.995024 4.783905 2.653200 2.392696 14 H 1.094951 2.138997 2.736709 3.140030 4.429735 15 H 1.093886 2.140990 2.707747 3.188183 4.460006 16 H 1.094408 2.202598 3.316303 2.563696 4.018734 17 H 2.591553 2.075754 3.172507 1.009998 2.126887 18 H 4.036124 2.556967 2.425733 2.059328 1.092814 19 H 4.213279 2.962354 2.899771 2.638105 2.136152 20 H 4.803801 3.739341 4.150449 2.783814 2.180345 21 H 6.134112 4.645452 4.256297 4.126414 2.816531 22 H 6.566760 5.189873 5.203306 4.237174 2.869942 23 H 8.047481 6.830582 6.435254 6.522548 5.609849 24 H 7.217729 5.863289 5.273043 5.667854 4.656213 25 H 5.705819 4.931408 5.684683 3.608749 3.222743 6 7 8 9 10 6 C 0.000000 7 C 1.542531 0.000000 8 C 2.495410 1.527321 0.000000 9 O 3.111738 2.419251 1.221253 0.000000 10 N 3.314569 2.439606 1.372897 2.274929 0.000000 11 C 2.526482 3.087393 4.465912 4.900137 5.479960 12 O 3.203315 3.189923 4.608721 5.085010 5.612149 13 O 3.274083 4.097022 5.279528 5.463630 6.400388 14 H 5.387417 6.737724 7.737471 8.371762 8.070113 15 H 4.920509 6.350293 7.044796 7.584862 7.276405 16 H 4.786386 6.287057 7.162979 7.562108 7.708302 17 H 3.000032 4.421417 5.443014 5.785319 6.254677 18 H 2.160023 2.783765 4.184258 5.045832 4.707952 19 H 1.094836 2.167663 2.725968 3.455142 3.123730 20 H 1.096652 2.168093 2.698525 2.863197 3.731602 21 H 2.174114 1.096787 2.189961 3.293891 2.556455 22 H 2.178429 1.091773 2.129957 2.636838 3.249714 23 H 4.183915 3.368720 2.049560 2.505789 1.010833 24 H 3.519685 2.609131 2.088302 3.175053 1.008972 25 H 4.036078 4.612740 5.780904 5.878397 6.972880 11 12 13 14 15 11 C 0.000000 12 O 1.209493 0.000000 13 O 1.356098 2.253288 0.000000 14 H 5.360816 6.346458 5.356790 0.000000 15 H 5.644975 6.730707 5.642636 1.762638 0.000000 16 H 4.799762 5.947941 4.446879 1.780121 1.783452 17 H 2.641813 3.839951 2.298247 3.345461 3.368298 18 H 2.120177 2.615613 3.227832 4.451460 4.669785 19 H 3.443898 4.168835 4.142572 5.054562 4.341841 20 H 2.773467 3.564430 3.092016 5.724209 5.117739 21 H 3.429894 3.354572 4.636195 6.729979 6.479689 22 H 2.782993 2.597052 3.748540 7.262506 7.032096 23 H 6.401428 6.541716 7.248464 8.874107 7.949050 24 H 5.544343 5.600112 6.604565 7.900815 7.229153 25 H 1.883411 2.289885 0.977177 6.199611 6.584284 16 17 18 19 20 16 H 0.000000 17 H 2.264941 0.000000 18 H 4.474448 2.938747 0.000000 19 H 4.593007 3.272405 2.479006 0.000000 20 H 4.786768 2.927606 3.068062 1.769247 0.000000 21 H 6.569067 4.854452 2.561159 2.516156 3.074655 22 H 6.718725 4.643817 3.157435 3.074788 2.511434 23 H 8.453238 7.070929 5.697307 3.935189 4.443479 24 H 7.762428 6.395457 4.457163 3.244225 4.183365 25 H 5.307914 3.239688 3.948279 4.986823 3.818295 21 22 23 24 25 21 H 0.000000 22 H 1.772080 0.000000 23 H 3.553445 4.084077 0.000000 24 H 2.284636 3.477146 1.730852 0.000000 25 H 5.150241 4.051464 7.806064 7.194085 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.710423 -1.619280 0.691547 2 6 0 2.470643 -1.216740 -0.090235 3 8 0 2.052369 -1.870623 -1.038611 4 7 0 1.864214 -0.058393 0.320811 5 6 0 0.655676 0.424558 -0.331446 6 6 0 -0.622105 -0.204971 0.278890 7 6 0 -1.916919 0.134563 -0.487645 8 6 0 -3.092254 -0.551482 0.205638 9 8 0 -3.578095 -0.143193 1.249055 10 7 0 -3.491931 -1.725568 -0.383112 11 6 0 0.578217 1.942698 -0.295444 12 8 0 -0.015785 2.621495 -1.101217 13 8 0 1.199668 2.467048 0.789848 14 1 0 4.567937 -1.624759 0.010697 15 1 0 3.581045 -2.641358 1.059249 16 1 0 3.934387 -0.959353 1.535387 17 1 0 2.178960 0.419823 1.152881 18 1 0 0.719584 0.127028 -1.381033 19 1 0 -0.468753 -1.288983 0.270705 20 1 0 -0.726982 0.108512 1.324536 21 1 0 -1.819170 -0.173529 -1.535722 22 1 0 -2.101317 1.210424 -0.465518 23 1 0 -4.287125 -2.205808 0.015410 24 1 0 -3.212150 -1.971575 -1.320783 25 1 0 1.060259 3.433403 0.749866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9330990 0.4511520 0.3460562 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.7619073360 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.413300808 A.U. after 16 cycles Convg = 0.3888D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003764090 RMS 0.000653790 Step number 23 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 8.50D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00005 0.00184 0.00292 0.00393 0.00607 Eigenvalues --- 0.01514 0.02209 0.02421 0.02675 0.03145 Eigenvalues --- 0.03287 0.03455 0.03868 0.03957 0.04611 Eigenvalues --- 0.04792 0.04832 0.05565 0.05714 0.06471 Eigenvalues --- 0.06997 0.07344 0.08072 0.08584 0.09441 Eigenvalues --- 0.12743 0.13334 0.15720 0.15930 0.15972 Eigenvalues --- 0.15999 0.16094 0.16110 0.16922 0.18498 Eigenvalues --- 0.18684 0.21371 0.22890 0.23576 0.24658 Eigenvalues --- 0.25093 0.25653 0.26153 0.27047 0.28637 Eigenvalues --- 0.29294 0.32203 0.34125 0.34358 0.34455 Eigenvalues --- 0.34514 0.34584 0.34630 0.34710 0.35302 Eigenvalues --- 0.37838 0.39128 0.39836 0.44647 0.57804 Eigenvalues --- 0.60950 0.61328 0.63276 0.66435 0.70238 Eigenvalues --- 0.75026 0.93156 0.95713 1.019421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.070 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.09043305 RMS(Int)= 0.02368015 Iteration 2 RMS(Cart)= 0.04850259 RMS(Int)= 0.00152964 Iteration 3 RMS(Cart)= 0.00225072 RMS(Int)= 0.00018654 Iteration 4 RMS(Cart)= 0.00000289 RMS(Int)= 0.00018652 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018652 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87231 0.00023 0.00000 0.00141 0.00141 2.87371 R2 2.06916 -0.00016 0.00000 -0.00115 -0.00115 2.06800 R3 2.06715 0.00009 0.00000 0.00069 0.00069 2.06784 R4 2.06813 -0.00001 0.00000 0.00003 0.00003 2.06816 R5 2.31592 0.00014 0.00000 -0.00085 -0.00085 2.31507 R6 2.59002 -0.00099 0.00000 -0.00083 -0.00083 2.58919 R7 2.75099 -0.00054 0.00000 -0.00172 -0.00172 2.74928 R8 1.90862 -0.00032 0.00000 -0.00131 -0.00131 1.90731 R9 2.92849 0.00073 0.00000 0.00139 0.00139 2.92988 R10 2.87341 0.00017 0.00000 0.00245 0.00245 2.87586 R11 2.06512 0.00005 0.00000 -0.00106 -0.00106 2.06405 R12 2.91496 -0.00062 0.00000 -0.00205 -0.00205 2.91291 R13 2.06894 0.00010 0.00000 0.00212 0.00212 2.07106 R14 2.07237 -0.00032 0.00000 -0.00044 -0.00044 2.07193 R15 2.88622 -0.00004 0.00000 -0.00214 -0.00214 2.88408 R16 2.07263 -0.00018 0.00000 -0.00214 -0.00214 2.07049 R17 2.06315 0.00067 0.00000 0.00188 0.00188 2.06503 R18 2.30783 0.00063 0.00000 0.00163 0.00163 2.30946 R19 2.59440 -0.00131 0.00000 -0.00664 -0.00664 2.58776 R20 1.91020 0.00017 0.00000 -0.00130 -0.00130 1.90890 R21 1.90668 -0.00028 0.00000 -0.00300 -0.00300 1.90368 R22 2.28561 -0.00012 0.00000 0.00116 0.00116 2.28677 R23 2.56265 0.00168 0.00000 -0.00316 -0.00316 2.55949 R24 1.84660 -0.00100 0.00000 -0.00193 -0.00193 1.84467 A1 1.89684 -0.00001 0.00000 0.00315 0.00315 1.89999 A2 1.90061 -0.00000 0.00000 -0.00268 -0.00268 1.89793 A3 1.98647 -0.00013 0.00000 -0.00194 -0.00194 1.98453 A4 1.87231 0.00006 0.00000 0.00126 0.00126 1.87357 A5 1.89884 0.00012 0.00000 0.00231 0.00231 1.90115 A6 1.90545 -0.00003 0.00000 -0.00189 -0.00190 1.90355 A7 2.13543 -0.00027 0.00000 -0.00089 -0.00090 2.13453 A8 2.01581 -0.00022 0.00000 -0.00321 -0.00322 2.01260 A9 2.13176 0.00049 0.00000 0.00425 0.00424 2.13600 A10 2.10985 0.00067 0.00000 0.00644 0.00640 2.11625 A11 2.10523 -0.00048 0.00000 -0.00596 -0.00600 2.09923 A12 2.06094 -0.00017 0.00000 -0.00248 -0.00252 2.05842 A13 1.95334 -0.00032 0.00000 -0.00230 -0.00229 1.95105 A14 1.94218 0.00010 0.00000 0.00628 0.00628 1.94846 A15 1.86655 0.00007 0.00000 -0.00488 -0.00488 1.86166 A16 1.93292 0.00004 0.00000 -0.00403 -0.00403 1.92889 A17 1.89219 0.00013 0.00000 0.00303 0.00303 1.89522 A18 1.87292 0.00000 0.00000 0.00201 0.00202 1.87494 A19 1.98996 0.00127 0.00000 0.00931 0.00931 1.99927 A20 1.85853 -0.00087 0.00000 -0.00200 -0.00199 1.85654 A21 1.91586 -0.00032 0.00000 0.00223 0.00224 1.91810 A22 1.90901 0.00007 0.00000 -0.00377 -0.00377 1.90523 A23 1.90776 -0.00038 0.00000 -0.00499 -0.00502 1.90274 A24 1.87921 0.00017 0.00000 -0.00124 -0.00125 1.87796 A25 1.89813 0.00211 0.00000 -0.01775 -0.01777 1.88036 A26 1.91582 0.00007 0.00000 0.00455 0.00464 1.92046 A27 1.92688 -0.00055 0.00000 -0.00695 -0.00700 1.91989 A28 1.95645 -0.00110 0.00000 0.01783 0.01783 1.97429 A29 1.87912 -0.00045 0.00000 0.00303 0.00286 1.88198 A30 1.88728 -0.00013 0.00000 -0.00081 -0.00086 1.88642 A31 2.14574 -0.00324 0.00000 -0.01601 -0.01601 2.12974 A32 1.99710 0.00376 0.00000 0.01456 0.01456 2.01166 A33 2.13706 -0.00046 0.00000 0.00152 0.00152 2.13859 A34 2.05583 -0.00027 0.00000 0.00801 0.00688 2.06271 A35 2.12506 0.00040 0.00000 0.01130 0.01017 2.13523 A36 2.05861 -0.00013 0.00000 0.00490 0.00374 2.06234 A37 2.17679 0.00025 0.00000 -0.00502 -0.00505 2.17175 A38 1.96238 0.00033 0.00000 0.00521 0.00519 1.96757 A39 2.14269 -0.00057 0.00000 -0.00084 -0.00087 2.14182 A40 1.85903 -0.00018 0.00000 0.00149 0.00149 1.86051 D1 1.06469 0.00008 0.00000 -0.00037 -0.00037 1.06431 D2 -2.05675 -0.00009 0.00000 -0.00888 -0.00887 -2.06562 D3 -0.96961 0.00001 0.00000 -0.00214 -0.00214 -0.97175 D4 2.19214 -0.00015 0.00000 -0.01065 -0.01064 2.18150 D5 -3.09967 0.00014 0.00000 0.00358 0.00357 -3.09610 D6 0.06208 -0.00003 0.00000 -0.00493 -0.00493 0.05715 D7 -3.12378 0.00007 0.00000 0.01855 0.01854 -3.10524 D8 -0.11300 0.00022 0.00000 0.00032 0.00034 -0.11266 D9 0.03792 -0.00008 0.00000 0.01012 0.01010 0.04802 D10 3.04870 0.00006 0.00000 -0.00810 -0.00810 3.04060 D11 1.50544 -0.00001 0.00000 0.04454 0.04454 1.54998 D12 -2.60469 -0.00012 0.00000 0.04228 0.04227 -2.56242 D13 -0.56436 -0.00002 0.00000 0.04520 0.04518 -0.51918 D14 -1.50858 -0.00013 0.00000 0.06260 0.06261 -1.44597 D15 0.66448 -0.00024 0.00000 0.06033 0.06034 0.72482 D16 2.70481 -0.00014 0.00000 0.06325 0.06325 2.76806 D17 -3.01484 0.00003 0.00000 0.01380 0.01381 -3.00102 D18 -0.90807 0.00030 0.00000 0.01337 0.01337 -0.89470 D19 1.12141 -0.00014 0.00000 0.01195 0.01194 1.13336 D20 1.09014 0.00011 0.00000 0.01033 0.01033 1.10048 D21 -3.08627 0.00037 0.00000 0.00989 0.00989 -3.07638 D22 -1.05679 -0.00007 0.00000 0.00847 0.00846 -1.04833 D23 -0.96032 0.00001 0.00000 0.00837 0.00838 -0.95194 D24 1.14645 0.00027 0.00000 0.00794 0.00794 1.15439 D25 -3.10725 -0.00017 0.00000 0.00652 0.00651 -3.10074 D26 2.67984 0.00004 0.00000 0.03474 0.03474 2.71458 D27 -0.51577 0.00006 0.00000 0.02145 0.02147 -0.49430 D28 -1.41883 -0.00028 0.00000 0.03339 0.03338 -1.38545 D29 1.66875 -0.00025 0.00000 0.02010 0.02010 1.68885 D30 0.64339 -0.00010 0.00000 0.03600 0.03599 0.67939 D31 -2.55221 -0.00007 0.00000 0.02272 0.02271 -2.52950 D32 3.13379 -0.00020 0.00000 0.04043 0.04039 -3.10900 D33 0.98759 -0.00025 0.00000 0.02695 0.02694 1.01454 D34 -1.09132 0.00021 0.00000 0.02940 0.02945 -1.06187 D35 1.05544 0.00003 0.00000 0.03957 0.03955 1.09499 D36 -1.09076 -0.00002 0.00000 0.02609 0.02610 -1.06466 D37 3.11351 0.00043 0.00000 0.02855 0.02860 -3.14107 D38 -0.99805 0.00001 0.00000 0.04615 0.04610 -0.95195 D39 3.13893 -0.00005 0.00000 0.03267 0.03265 -3.11160 D40 1.06002 0.00041 0.00000 0.03513 0.03516 1.09518 D41 1.32692 -0.00008 0.00000 -0.30666 -0.30664 1.02028 D42 -1.72953 -0.00088 0.00000 -0.30787 -0.30783 -2.03737 D43 -2.83469 0.00075 0.00000 -0.30155 -0.30161 -3.13630 D44 0.39204 -0.00006 0.00000 -0.30275 -0.30281 0.08924 D45 -0.76116 -0.00034 0.00000 -0.29015 -0.29013 -1.05129 D46 2.46558 -0.00115 0.00000 -0.29136 -0.29133 2.17425 D47 -3.10503 0.00060 0.00000 -0.03936 -0.03947 3.13868 D48 -0.28320 0.00059 0.00000 0.04754 0.04766 -0.23555 D49 0.12123 -0.00004 0.00000 -0.03960 -0.03972 0.08151 D50 2.94306 -0.00006 0.00000 0.04730 0.04741 2.99047 D51 -3.09405 -0.00001 0.00000 0.00756 0.00757 -3.08648 D52 -0.00525 0.00004 0.00000 -0.00558 -0.00560 -0.01085 Item Value Threshold Converged? Maximum Force 0.003764 0.002500 NO RMS Force 0.000654 0.001667 YES Maximum Displacement 0.728288 0.010000 NO RMS Displacement 0.133457 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520704 0.000000 3 O 2.409218 1.225083 0.000000 4 N 2.443680 1.370141 2.275106 0.000000 5 C 3.815143 2.462160 2.789456 1.454855 0.000000 6 C 4.581145 3.299750 3.472672 2.488938 1.550426 7 C 6.014074 4.625967 4.526088 3.872901 2.601113 8 C 6.893766 5.630149 5.530384 4.962774 3.901962 9 O 7.205696 6.096734 6.205180 5.306515 4.407691 10 N 7.553291 6.267123 5.923119 5.843949 4.813930 11 C 4.845418 3.685423 4.148781 2.462815 1.521838 12 O 5.932511 4.684004 4.938060 3.578216 2.421344 13 O 4.793656 3.990891 4.775795 2.660894 2.396567 14 H 1.094341 2.141520 2.738734 3.142904 4.440240 15 H 1.094253 2.139941 2.705813 3.181561 4.452611 16 H 1.094423 2.201930 3.315049 2.558275 4.011752 17 H 2.581706 2.071337 3.170388 1.009305 2.123971 18 H 4.032471 2.546318 2.411952 2.054518 1.092251 19 H 4.214010 2.991759 2.981330 2.628619 2.136082 20 H 4.816875 3.775381 4.218102 2.788751 2.182458 21 H 6.140497 4.662617 4.291723 4.138680 2.841479 22 H 6.561152 5.191041 5.218491 4.230544 2.860525 23 H 8.276379 7.068786 6.746724 6.670619 5.718899 24 H 7.653483 6.291000 5.774803 5.980585 4.888307 25 H 5.705974 4.927231 5.672562 3.618270 3.225203 6 7 8 9 10 6 C 0.000000 7 C 1.541445 0.000000 8 C 2.477634 1.526191 0.000000 9 O 2.937253 2.408523 1.222114 0.000000 10 N 3.461518 2.447059 1.369382 2.273484 0.000000 11 C 2.524634 3.099630 4.449290 4.802038 5.535375 12 O 3.182789 3.178379 4.572678 5.035172 5.579235 13 O 3.285950 4.121456 5.265919 5.340735 6.476449 14 H 5.406261 6.759451 7.752223 8.150051 8.364997 15 H 4.921090 6.341937 7.030527 7.317802 7.564100 16 H 4.766437 6.270010 7.112788 7.259390 7.924696 17 H 2.968847 4.403700 5.380374 5.510602 6.395258 18 H 2.162508 2.792894 4.196604 4.945148 4.860697 19 H 1.095956 2.164760 2.721154 3.247660 3.369768 20 H 1.096418 2.163262 2.650735 2.618254 3.844317 21 H 2.175702 1.095654 2.200640 3.310626 2.553126 22 H 2.173130 1.092769 2.131830 2.716592 3.171246 23 H 4.289204 3.375574 2.049947 2.508829 1.010147 24 H 3.746220 2.626030 2.089477 3.178318 1.007382 25 H 4.040442 4.631307 5.757690 5.782822 6.998986 11 12 13 14 15 11 C 0.000000 12 O 1.210106 0.000000 13 O 1.354424 2.251792 0.000000 14 H 5.361808 6.364527 5.336839 0.000000 15 H 5.643483 6.731105 5.649860 1.763260 0.000000 16 H 4.802471 5.961881 4.448279 1.781108 1.782558 17 H 2.665016 3.868416 2.332679 3.341666 3.352432 18 H 2.122406 2.623126 3.225757 4.467509 4.649593 19 H 3.442882 4.155247 4.150434 5.077309 4.333968 20 H 2.768507 3.535336 3.108083 5.742308 5.136375 21 H 3.470368 3.385172 4.679764 6.764242 6.461594 22 H 2.778184 2.556075 3.766799 7.266402 7.021130 23 H 6.435350 6.502328 7.294785 9.132417 8.197602 24 H 5.644342 5.576477 6.729331 8.367856 7.690486 25 H 1.882222 2.288869 0.976156 6.182845 6.593932 16 17 18 19 20 16 H 0.000000 17 H 2.251281 0.000000 18 H 4.470615 2.940971 0.000000 19 H 4.560507 3.223797 2.483936 0.000000 20 H 4.769315 2.894551 3.070580 1.769150 0.000000 21 H 6.562523 4.854576 2.591748 2.506121 3.072228 22 H 6.701574 4.631826 3.140481 3.070444 2.513660 23 H 8.620297 7.162204 5.826698 4.124776 4.512157 24 H 8.135608 6.654403 4.708773 3.617473 4.360078 25 H 5.316840 3.278944 3.947497 4.989183 3.822758 21 22 23 24 25 21 H 0.000000 22 H 1.771414 0.000000 23 H 3.562277 4.025369 0.000000 24 H 2.292896 3.357064 1.730842 0.000000 25 H 5.193210 4.064332 7.806730 7.248656 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.717469 -1.620722 0.688781 2 6 0 2.502459 -1.201910 -0.124169 3 8 0 2.133161 -1.820134 -1.115252 4 7 0 1.858948 -0.077246 0.321152 5 6 0 0.655591 0.412889 -0.333295 6 6 0 -0.625011 -0.224242 0.264989 7 6 0 -1.920676 0.098161 -0.505311 8 6 0 -3.079443 -0.561388 0.237327 9 8 0 -3.330643 -0.304439 1.405418 10 7 0 -3.746853 -1.530161 -0.463566 11 6 0 0.568858 1.931455 -0.284033 12 8 0 -0.053530 2.607159 -1.071696 13 8 0 1.199558 2.457066 0.793193 14 1 0 4.602426 -1.585704 0.045970 15 1 0 3.586438 -2.659368 1.007270 16 1 0 3.893844 -0.996133 1.569998 17 1 0 2.135776 0.357480 1.188951 18 1 0 0.730326 0.123427 -1.383837 19 1 0 -0.462835 -1.308112 0.258418 20 1 0 -0.743572 0.086893 1.309627 21 1 0 -1.831526 -0.234253 -1.545509 22 1 0 -2.095507 1.176851 -0.507718 23 1 0 -4.520502 -1.997736 -0.012749 24 1 0 -3.629192 -1.654748 -1.456266 25 1 0 1.045818 3.420588 0.763702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9429821 0.4431349 0.3473558 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 813.5260162029 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.413664562 A.U. after 15 cycles Convg = 0.3818D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005522367 RMS 0.000847509 Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.48D-01 RLast= 7.65D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00066 0.00176 0.00284 0.00367 0.00603 Eigenvalues --- 0.01245 0.01516 0.02216 0.02486 0.03137 Eigenvalues --- 0.03256 0.03316 0.03825 0.03915 0.04511 Eigenvalues --- 0.04774 0.04903 0.05450 0.05623 0.06591 Eigenvalues --- 0.07001 0.07270 0.07938 0.08176 0.09019 Eigenvalues --- 0.12172 0.12992 0.14428 0.15812 0.15963 Eigenvalues --- 0.15990 0.16046 0.16111 0.16435 0.16949 Eigenvalues --- 0.18744 0.19559 0.23079 0.24565 0.24757 Eigenvalues --- 0.25283 0.25683 0.26039 0.27077 0.28095 Eigenvalues --- 0.28659 0.30352 0.34116 0.34335 0.34441 Eigenvalues --- 0.34504 0.34571 0.34634 0.34669 0.35055 Eigenvalues --- 0.37492 0.39021 0.39860 0.43998 0.55932 Eigenvalues --- 0.60938 0.61231 0.63706 0.65961 0.69829 Eigenvalues --- 0.75064 0.93155 0.95685 1.020971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.99844 0.00156 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.07602229 RMS(Int)= 0.00326935 Iteration 2 RMS(Cart)= 0.00390268 RMS(Int)= 0.00035397 Iteration 3 RMS(Cart)= 0.00001477 RMS(Int)= 0.00035379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00035379 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87371 0.00017 -0.00000 0.00556 0.00556 2.87927 R2 2.06800 0.00013 0.00000 -0.00428 -0.00428 2.06372 R3 2.06784 -0.00010 -0.00000 0.00236 0.00236 2.07020 R4 2.06816 -0.00002 -0.00000 0.00009 0.00009 2.06825 R5 2.31507 0.00039 0.00000 0.00041 0.00041 2.31549 R6 2.58919 -0.00042 0.00000 -0.01104 -0.01104 2.57815 R7 2.74928 -0.00044 0.00000 -0.00598 -0.00597 2.74330 R8 1.90731 0.00040 0.00000 -0.00528 -0.00527 1.90203 R9 2.92988 0.00046 -0.00000 0.01362 0.01361 2.94349 R10 2.87586 -0.00077 -0.00000 0.00463 0.00462 2.88048 R11 2.06405 0.00043 0.00000 -0.00138 -0.00138 2.06267 R12 2.91291 -0.00047 0.00000 -0.01798 -0.01798 2.89493 R13 2.07106 -0.00032 -0.00000 0.00323 0.00322 2.07428 R14 2.07193 -0.00083 0.00000 -0.00139 -0.00139 2.07054 R15 2.88408 0.00117 0.00000 -0.00273 -0.00272 2.88136 R16 2.07049 0.00013 0.00000 0.00007 0.00007 2.07055 R17 2.06503 0.00100 -0.00000 0.00643 0.00643 2.07146 R18 2.30946 0.00109 -0.00000 0.00577 0.00577 2.31523 R19 2.58776 -0.00112 0.00001 -0.01631 -0.01630 2.57146 R20 1.90890 0.00071 0.00000 -0.00239 -0.00239 1.90651 R21 1.90368 0.00092 0.00000 -0.00525 -0.00525 1.89843 R22 2.28677 0.00014 -0.00000 -0.00027 -0.00027 2.28650 R23 2.55949 0.00212 0.00000 0.00672 0.00673 2.56622 R24 1.84467 -0.00011 0.00000 -0.00960 -0.00959 1.83507 A1 1.89999 -0.00018 -0.00000 0.01007 0.01007 1.91006 A2 1.89793 0.00011 0.00000 -0.00890 -0.00895 1.88898 A3 1.98453 0.00015 0.00000 -0.00682 -0.00688 1.97765 A4 1.87357 -0.00001 -0.00000 0.00522 0.00524 1.87881 A5 1.90115 -0.00005 -0.00000 0.00861 0.00861 1.90976 A6 1.90355 -0.00002 0.00000 -0.00750 -0.00761 1.89593 A7 2.13453 -0.00015 0.00000 -0.00490 -0.00514 2.12940 A8 2.01260 0.00035 0.00001 -0.00753 -0.00777 2.00483 A9 2.13600 -0.00021 -0.00001 0.01285 0.01260 2.14859 A10 2.11625 -0.00011 -0.00001 0.02393 0.02374 2.14000 A11 2.09923 -0.00005 0.00001 -0.01400 -0.01418 2.08505 A12 2.05842 0.00018 0.00000 -0.00551 -0.00568 2.05273 A13 1.95105 0.00002 0.00000 -0.01338 -0.01333 1.93772 A14 1.94846 -0.00055 -0.00001 0.01430 0.01415 1.96261 A15 1.86166 0.00024 0.00001 0.00567 0.00563 1.86729 A16 1.92889 0.00026 0.00001 -0.01263 -0.01258 1.91631 A17 1.89522 0.00002 -0.00000 0.00480 0.00483 1.90005 A18 1.87494 0.00002 -0.00000 0.00243 0.00237 1.87731 A19 1.99927 0.00004 -0.00001 0.02732 0.02724 2.02651 A20 1.85654 -0.00056 0.00000 -0.02787 -0.02810 1.82844 A21 1.91810 0.00028 -0.00000 -0.00736 -0.00773 1.91037 A22 1.90523 0.00055 0.00001 0.01200 0.01227 1.91750 A23 1.90274 -0.00025 0.00001 0.00646 0.00643 1.90917 A24 1.87796 -0.00007 0.00000 -0.01351 -0.01381 1.86415 A25 1.88036 0.00552 0.00003 0.05143 0.05116 1.93152 A26 1.92046 -0.00057 -0.00001 0.00592 0.00596 1.92642 A27 1.91989 -0.00117 0.00001 0.00343 0.00349 1.92337 A28 1.97429 -0.00294 -0.00003 -0.01854 -0.01925 1.95503 A29 1.88198 -0.00111 -0.00000 -0.01520 -0.01578 1.86620 A30 1.88642 0.00022 0.00000 -0.02712 -0.02746 1.85896 A31 2.12974 -0.00041 0.00002 -0.04718 -0.04830 2.08143 A32 2.01166 0.00171 -0.00002 0.05959 0.05842 2.07008 A33 2.13859 -0.00116 -0.00000 -0.00575 -0.00691 2.13168 A34 2.06271 -0.00036 -0.00001 -0.00108 -0.00233 2.06038 A35 2.13523 -0.00011 -0.00002 0.02196 0.02070 2.15593 A36 2.06234 0.00036 -0.00001 -0.00252 -0.00378 2.05856 A37 2.17175 0.00099 0.00001 -0.00713 -0.00728 2.16447 A38 1.96757 -0.00075 -0.00001 0.01371 0.01354 1.98111 A39 2.14182 -0.00020 0.00000 -0.00859 -0.00875 2.13308 A40 1.86051 -0.00052 -0.00000 -0.00044 -0.00044 1.86008 D1 1.06431 -0.00009 0.00000 0.01507 0.01496 1.07928 D2 -2.06562 0.00008 0.00001 -0.02519 -0.02509 -2.09071 D3 -0.97175 -0.00004 0.00000 0.00821 0.00817 -0.96358 D4 2.18150 0.00013 0.00002 -0.03205 -0.03188 2.14962 D5 -3.09610 -0.00019 -0.00001 0.02884 0.02870 -3.06740 D6 0.05715 -0.00002 0.00001 -0.01141 -0.01136 0.04580 D7 -3.10524 -0.00017 -0.00003 0.02632 0.02648 -3.07876 D8 -0.11266 0.00009 -0.00000 0.06113 0.06121 -0.05145 D9 0.04802 0.00000 -0.00002 -0.01384 -0.01394 0.03408 D10 3.04060 0.00027 0.00001 0.02097 0.02080 3.06140 D11 1.54998 0.00008 -0.00007 -0.01174 -0.01174 1.53824 D12 -2.56242 0.00002 -0.00007 -0.02763 -0.02772 -2.59014 D13 -0.51918 -0.00010 -0.00007 -0.01360 -0.01359 -0.53277 D14 -1.44597 -0.00016 -0.00010 -0.04499 -0.04510 -1.49107 D15 0.72482 -0.00022 -0.00009 -0.06088 -0.06108 0.66374 D16 2.76806 -0.00034 -0.00010 -0.04685 -0.04696 2.72110 D17 -3.00102 -0.00038 -0.00002 0.07073 0.07084 -2.93018 D18 -0.89470 -0.00005 -0.00002 0.08290 0.08272 -0.81197 D19 1.13336 -0.00029 -0.00002 0.04801 0.04818 1.18153 D20 1.10048 0.00013 -0.00002 0.07140 0.07141 1.17188 D21 -3.07638 0.00045 -0.00002 0.08358 0.08329 -2.99309 D22 -1.04833 0.00021 -0.00001 0.04868 0.04874 -0.99958 D23 -0.95194 -0.00006 -0.00001 0.07284 0.07291 -0.87903 D24 1.15439 0.00027 -0.00001 0.08502 0.08479 1.23918 D25 -3.10074 0.00003 -0.00001 0.05012 0.05025 -3.05050 D26 2.71458 -0.00031 -0.00005 0.04431 0.04430 2.75888 D27 -0.49430 0.00026 -0.00003 0.01120 0.01122 -0.48309 D28 -1.38545 -0.00050 -0.00005 0.02795 0.02786 -1.35759 D29 1.68885 0.00007 -0.00003 -0.00516 -0.00523 1.68363 D30 0.67939 -0.00032 -0.00006 0.02813 0.02806 0.70744 D31 -2.52950 0.00025 -0.00004 -0.00498 -0.00503 -2.53452 D32 -3.10900 -0.00064 -0.00006 0.04184 0.04183 -3.06717 D33 1.01454 -0.00024 -0.00004 0.02749 0.02723 1.04177 D34 -1.06187 0.00057 -0.00005 0.05508 0.05519 -1.00668 D35 1.09499 -0.00035 -0.00006 0.05105 0.05095 1.14594 D36 -1.06466 0.00005 -0.00004 0.03670 0.03635 -1.02831 D37 -3.14107 0.00086 -0.00004 0.06429 0.06431 -3.07676 D38 -0.95195 -0.00044 -0.00007 0.05680 0.05687 -0.89508 D39 -3.11160 -0.00004 -0.00005 0.04244 0.04227 -3.06933 D40 1.09518 0.00077 -0.00005 0.07004 0.07023 1.16540 D41 1.02028 0.00066 0.00048 0.03930 0.03938 1.05966 D42 -2.03737 -0.00113 0.00048 -0.04782 -0.04683 -2.08420 D43 -3.13630 0.00193 0.00047 0.07096 0.07064 -3.06566 D44 0.08924 0.00013 0.00047 -0.01617 -0.01557 0.07367 D45 -1.05129 -0.00035 0.00045 0.01561 0.01589 -1.03540 D46 2.17425 -0.00215 0.00045 -0.07152 -0.07033 2.10393 D47 3.13868 0.00182 0.00006 0.04036 0.04101 -3.10349 D48 -0.23555 0.00133 -0.00007 0.13174 0.13240 -0.10314 D49 0.08151 -0.00003 0.00006 -0.04507 -0.04574 0.03577 D50 2.99047 -0.00052 -0.00007 0.04631 0.04565 3.03612 D51 -3.08648 -0.00026 -0.00001 0.01396 0.01394 -3.07254 D52 -0.01085 0.00035 0.00001 -0.01845 -0.01843 -0.02928 Item Value Threshold Converged? Maximum Force 0.005522 0.002500 NO RMS Force 0.000848 0.001667 YES Maximum Displacement 0.256842 0.010000 NO RMS Displacement 0.075716 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523646 0.000000 3 O 2.408693 1.225303 0.000000 4 N 2.435392 1.364299 2.277882 0.000000 5 C 3.814463 2.470544 2.823034 1.451694 0.000000 6 C 4.556697 3.296240 3.487768 2.481136 1.557630 7 C 5.974592 4.602986 4.509329 3.866581 2.621707 8 C 6.892093 5.654534 5.565826 4.990067 3.945201 9 O 7.238752 6.148745 6.273042 5.338103 4.420748 10 N 7.604073 6.352959 6.033480 5.921129 4.919029 11 C 4.855023 3.705525 4.199867 2.474032 1.524285 12 O 5.958710 4.714671 5.005386 3.590999 2.418867 13 O 4.808346 4.021732 4.830205 2.694034 2.412254 14 H 1.092075 2.149798 2.750260 3.148789 4.462768 15 H 1.095503 2.136817 2.694001 3.158797 4.435263 16 H 1.094473 2.199812 3.311349 2.541672 3.990144 17 H 2.551457 2.055549 3.163625 1.006513 2.115410 18 H 4.060771 2.573553 2.474443 2.055421 1.091520 19 H 4.119444 2.930860 2.958422 2.558168 2.121881 20 H 4.801234 3.786055 4.243160 2.794822 2.182578 21 H 6.095249 4.630921 4.259868 4.134099 2.883690 22 H 6.546679 5.176739 5.194719 4.241190 2.866188 23 H 8.354313 7.181880 6.894976 6.755877 5.819285 24 H 7.661019 6.340056 5.839836 6.046413 5.011812 25 H 5.726979 4.958891 5.728961 3.648119 3.232160 6 7 8 9 10 6 C 0.000000 7 C 1.531932 0.000000 8 C 2.514070 1.524751 0.000000 9 O 2.965835 2.377364 1.225165 0.000000 10 N 3.541973 2.482606 1.360756 2.264135 0.000000 11 C 2.521484 3.157297 4.483536 4.752161 5.625965 12 O 3.158712 3.222667 4.570305 4.913986 5.646213 13 O 3.291792 4.185067 5.304404 5.299730 6.552842 14 H 5.403037 6.748557 7.772852 8.195227 8.446008 15 H 4.869003 6.259927 6.989789 7.332401 7.571238 16 H 4.719747 6.218248 7.089337 7.262138 7.943443 17 H 2.972946 4.418398 5.425187 5.559413 6.475172 18 H 2.171886 2.797750 4.236107 4.954792 4.987472 19 H 1.097661 2.166668 2.802770 3.353168 3.515891 20 H 1.095681 2.159095 2.680007 2.643746 3.890001 21 H 2.171681 1.095690 2.185841 3.280553 2.594437 22 H 2.169830 1.096170 2.121231 2.658015 3.166600 23 H 4.369326 3.398100 2.039776 2.491479 1.008884 24 H 3.821506 2.694908 2.090679 3.177550 1.004606 25 H 4.031533 4.690847 5.775142 5.695930 7.052688 11 12 13 14 15 11 C 0.000000 12 O 1.209963 0.000000 13 O 1.357985 2.249462 0.000000 14 H 5.404851 6.436331 5.379239 0.000000 15 H 5.632680 6.732910 5.643486 1.765829 0.000000 16 H 4.785548 5.958459 4.437365 1.784756 1.778768 17 H 2.655574 3.860279 2.345286 3.314306 3.317691 18 H 2.125772 2.627881 3.240359 4.522390 4.667926 19 H 3.425482 4.143177 4.119478 5.005292 4.213303 20 H 2.733122 3.467451 3.084002 5.741753 5.094623 21 H 3.579319 3.514084 4.782703 6.753644 6.366343 22 H 2.833023 2.564846 3.861066 7.275008 6.968662 23 H 6.494673 6.525281 7.334693 9.239219 8.242730 24 H 5.801036 5.747737 6.864791 8.413620 7.633774 25 H 1.881348 2.282123 0.971079 6.238620 6.590639 16 17 18 19 20 16 H 0.000000 17 H 2.210473 0.000000 18 H 4.476479 2.930816 0.000000 19 H 4.438705 3.159011 2.505357 0.000000 20 H 4.727965 2.916537 3.072045 1.760947 0.000000 21 H 6.510995 4.868243 2.626203 2.500711 3.070217 22 H 6.686357 4.678873 3.090988 3.075344 2.541601 23 H 8.655009 7.244235 5.957375 4.294327 4.550259 24 H 8.122055 6.724604 4.859377 3.715552 4.403493 25 H 5.313538 3.290545 3.954590 4.951585 3.776456 21 22 23 24 25 21 H 0.000000 22 H 1.756359 0.000000 23 H 3.599613 3.997908 0.000000 24 H 2.374832 3.408516 1.725420 0.000000 25 H 5.304043 4.156359 7.811271 7.383483 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.711374 -1.611774 0.739449 2 6 0 2.525425 -1.200392 -0.124140 3 8 0 2.170944 -1.857126 -1.095948 4 7 0 1.877585 -0.073446 0.290116 5 6 0 0.681118 0.425986 -0.362916 6 6 0 -0.598973 -0.218009 0.247697 7 6 0 -1.899984 -0.001560 -0.531620 8 6 0 -3.085216 -0.590366 0.225609 9 8 0 -3.355214 -0.162466 1.341419 10 7 0 -3.811735 -1.576786 -0.366679 11 6 0 0.574856 1.945271 -0.300235 12 8 0 -0.087776 2.609535 -1.064225 13 8 0 1.199262 2.487994 0.776656 14 1 0 4.619413 -1.613732 0.132747 15 1 0 3.542506 -2.636585 1.087835 16 1 0 3.857319 -0.965851 1.610859 17 1 0 2.173356 0.385035 1.135920 18 1 0 0.750646 0.143823 -1.415041 19 1 0 -0.372466 -1.290523 0.304867 20 1 0 -0.728893 0.133697 1.277231 21 1 0 -1.812307 -0.414683 -1.542649 22 1 0 -2.097001 1.070342 -0.649090 23 1 0 -4.614146 -1.937005 0.127512 24 1 0 -3.664829 -1.882643 -1.312249 25 1 0 1.016123 3.441321 0.751711 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9382257 0.4392798 0.3423924 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 811.4180860733 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.412778933 A.U. after 13 cycles Convg = 0.3900D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.011235269 RMS 0.002120475 Step number 25 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.50D+00 RLast= 3.77D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00065 0.00182 0.00285 0.00385 0.00672 Eigenvalues --- 0.01513 0.02028 0.02279 0.02476 0.03090 Eigenvalues --- 0.03206 0.03417 0.03895 0.03989 0.04487 Eigenvalues --- 0.04718 0.04789 0.05590 0.05718 0.06426 Eigenvalues --- 0.06938 0.07431 0.08081 0.08873 0.09431 Eigenvalues --- 0.13014 0.13463 0.15692 0.15907 0.15966 Eigenvalues --- 0.16002 0.16089 0.16121 0.16925 0.18630 Eigenvalues --- 0.18797 0.21229 0.23003 0.24535 0.25006 Eigenvalues --- 0.25369 0.25769 0.26322 0.26961 0.27538 Eigenvalues --- 0.28955 0.30492 0.34112 0.34319 0.34465 Eigenvalues --- 0.34532 0.34581 0.34660 0.34827 0.34931 Eigenvalues --- 0.37542 0.38614 0.39259 0.44099 0.56206 Eigenvalues --- 0.60955 0.61260 0.63960 0.66063 0.69725 Eigenvalues --- 0.75183 0.93164 0.95679 1.020381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.584 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.04393879 RMS(Int)= 0.00104485 Iteration 2 RMS(Cart)= 0.00139969 RMS(Int)= 0.00013156 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00013155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013155 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87927 -0.00012 0.00000 -0.00244 -0.00244 2.87684 R2 2.06372 0.00131 0.00000 0.00335 0.00335 2.06707 R3 2.07020 -0.00086 0.00000 -0.00196 -0.00196 2.06824 R4 2.06825 0.00001 0.00000 -0.00013 -0.00013 2.06812 R5 2.31549 0.00005 0.00000 -0.00038 -0.00038 2.31511 R6 2.57815 0.00331 0.00000 0.00707 0.00707 2.58522 R7 2.74330 0.00022 0.00000 0.00303 0.00303 2.74633 R8 1.90203 0.00310 0.00000 0.00439 0.00439 1.90642 R9 2.94349 -0.00190 0.00000 -0.00908 -0.00908 2.93441 R10 2.88048 -0.00397 0.00000 -0.00548 -0.00548 2.87500 R11 2.06267 0.00107 0.00000 0.00196 0.00196 2.06464 R12 2.89493 -0.00008 0.00000 0.00897 0.00897 2.90390 R13 2.07428 -0.00103 0.00000 -0.00270 -0.00270 2.07158 R14 2.07054 0.00006 0.00000 -0.00009 -0.00009 2.07045 R15 2.88136 0.00040 0.00000 0.00368 0.00368 2.88504 R16 2.07055 0.00169 0.00000 0.00152 0.00152 2.07208 R17 2.07146 -0.00074 0.00000 -0.00321 -0.00321 2.06825 R18 2.31523 0.00141 0.00000 -0.00268 -0.00268 2.31255 R19 2.57146 0.00213 0.00000 0.00996 0.00996 2.58141 R20 1.90651 0.00141 0.00000 0.00239 0.00239 1.90890 R21 1.89843 0.00367 0.00000 0.00524 0.00524 1.90367 R22 2.28650 0.00059 0.00000 0.00024 0.00024 2.28674 R23 2.56622 -0.00091 0.00000 -0.00226 -0.00226 2.56396 R24 1.83507 0.00442 0.00000 0.00723 0.00723 1.84231 A1 1.91006 -0.00061 0.00000 -0.00720 -0.00720 1.90287 A2 1.88898 0.00034 0.00000 0.00569 0.00565 1.89463 A3 1.97765 0.00130 0.00000 0.00632 0.00629 1.98394 A4 1.87881 -0.00033 0.00000 -0.00391 -0.00390 1.87491 A5 1.90976 -0.00080 0.00000 -0.00641 -0.00640 1.90336 A6 1.89593 0.00005 0.00000 0.00526 0.00519 1.90113 A7 2.12940 0.00119 0.00000 0.00455 0.00439 2.13379 A8 2.00483 0.00279 0.00000 0.00824 0.00808 2.01290 A9 2.14859 -0.00394 0.00000 -0.01194 -0.01210 2.13649 A10 2.14000 -0.00440 0.00000 -0.01937 -0.01939 2.12060 A11 2.08505 0.00267 0.00000 0.01220 0.01217 2.09722 A12 2.05273 0.00175 0.00000 0.00590 0.00588 2.05861 A13 1.93772 0.00191 0.00000 0.00946 0.00949 1.94722 A14 1.96261 -0.00267 0.00000 -0.01475 -0.01479 1.94782 A15 1.86729 0.00066 0.00000 0.00064 0.00060 1.86790 A16 1.91631 0.00062 0.00000 0.00774 0.00777 1.92408 A17 1.90005 -0.00087 0.00000 -0.00230 -0.00230 1.89775 A18 1.87731 0.00032 0.00000 -0.00111 -0.00114 1.87617 A19 2.02651 -0.00576 0.00000 -0.02163 -0.02167 2.00484 A20 1.82844 0.00281 0.00000 0.02174 0.02165 1.85010 A21 1.91037 0.00200 0.00000 0.00491 0.00468 1.91504 A22 1.91750 0.00082 0.00000 -0.00612 -0.00596 1.91154 A23 1.90917 0.00102 0.00000 -0.00475 -0.00480 1.90436 A24 1.86415 -0.00050 0.00000 0.00917 0.00903 1.87318 A25 1.93152 -0.00156 0.00000 -0.02171 -0.02177 1.90975 A26 1.92642 -0.00000 0.00000 -0.00380 -0.00383 1.92259 A27 1.92337 0.00018 0.00000 -0.00154 -0.00150 1.92187 A28 1.95503 0.00096 0.00000 0.00626 0.00610 1.96113 A29 1.86620 0.00019 0.00000 0.00895 0.00886 1.87506 A30 1.85896 0.00032 0.00000 0.01359 0.01353 1.87249 A31 2.08143 0.01028 0.00000 0.04108 0.04076 2.12219 A32 2.07008 -0.01124 0.00000 -0.04383 -0.04413 2.02594 A33 2.13168 0.00096 0.00000 0.00285 0.00257 2.13424 A34 2.06038 -0.00038 0.00000 0.00123 0.00077 2.06115 A35 2.15593 -0.00139 0.00000 -0.01395 -0.01442 2.14151 A36 2.05856 0.00176 0.00000 0.00602 0.00555 2.06411 A37 2.16447 0.00189 0.00000 0.00751 0.00738 2.17184 A38 1.98111 -0.00492 0.00000 -0.01314 -0.01327 1.96784 A39 2.13308 0.00319 0.00000 0.00831 0.00818 2.14126 A40 1.86008 -0.00101 0.00000 -0.00223 -0.00223 1.85784 D1 1.07928 -0.00078 0.00000 -0.01531 -0.01538 1.06390 D2 -2.09071 0.00066 0.00000 0.01707 0.01714 -2.07357 D3 -0.96358 -0.00024 0.00000 -0.00988 -0.00993 -0.97350 D4 2.14962 0.00120 0.00000 0.02249 0.02259 2.17221 D5 -3.06740 -0.00136 0.00000 -0.02449 -0.02458 -3.09198 D6 0.04580 0.00007 0.00000 0.00789 0.00794 0.05373 D7 -3.07876 -0.00111 0.00000 -0.02043 -0.02031 -3.09907 D8 -0.05145 -0.00080 0.00000 -0.03329 -0.03321 -0.08466 D9 0.03408 0.00044 0.00000 0.01266 0.01257 0.04665 D10 3.06140 0.00075 0.00000 -0.00021 -0.00033 3.06107 D11 1.53824 0.00020 0.00000 0.00155 0.00158 1.53982 D12 -2.59014 0.00049 0.00000 0.00793 0.00791 -2.58222 D13 -0.53277 -0.00022 0.00000 -0.00135 -0.00134 -0.53411 D14 -1.49107 -0.00018 0.00000 0.01376 0.01377 -1.47730 D15 0.66374 0.00011 0.00000 0.02013 0.02010 0.68383 D16 2.72110 -0.00059 0.00000 0.01086 0.01085 2.73195 D17 -2.93018 -0.00160 0.00000 -0.02986 -0.02979 -2.95997 D18 -0.81197 -0.00200 0.00000 -0.03479 -0.03488 -0.84685 D19 1.18153 -0.00025 0.00000 -0.01103 -0.01095 1.17059 D20 1.17188 0.00002 0.00000 -0.02319 -0.02316 1.14873 D21 -2.99309 -0.00037 0.00000 -0.02812 -0.02824 -3.02133 D22 -0.99958 0.00137 0.00000 -0.00436 -0.00432 -1.00390 D23 -0.87903 -0.00021 0.00000 -0.02494 -0.02489 -0.90392 D24 1.23918 -0.00061 0.00000 -0.02986 -0.02997 1.20921 D25 -3.05050 0.00114 0.00000 -0.00611 -0.00605 -3.05654 D26 2.75888 -0.00144 0.00000 -0.02735 -0.02732 2.73156 D27 -0.48309 0.00052 0.00000 0.00263 0.00266 -0.48042 D28 -1.35759 -0.00041 0.00000 -0.01987 -0.01989 -1.37748 D29 1.68363 0.00154 0.00000 0.01011 0.01009 1.69372 D30 0.70744 -0.00092 0.00000 -0.01899 -0.01900 0.68844 D31 -2.53452 0.00103 0.00000 0.01099 0.01098 -2.52354 D32 -3.06717 0.00067 0.00000 0.00707 0.00707 -3.06009 D33 1.04177 0.00055 0.00000 0.01718 0.01712 1.05889 D34 -1.00668 0.00004 0.00000 0.00375 0.00376 -1.00292 D35 1.14594 0.00029 0.00000 -0.00198 -0.00201 1.14393 D36 -1.02831 0.00017 0.00000 0.00813 0.00804 -1.02027 D37 -3.07676 -0.00033 0.00000 -0.00530 -0.00532 -3.08208 D38 -0.89508 -0.00018 0.00000 -0.00677 -0.00670 -0.90178 D39 -3.06933 -0.00030 0.00000 0.00334 0.00335 -3.06598 D40 1.16540 -0.00080 0.00000 -0.01009 -0.01001 1.15540 D41 1.05966 -0.00091 0.00000 -0.06968 -0.06989 0.98977 D42 -2.08420 -0.00000 0.00000 -0.02560 -0.02541 -2.10961 D43 -3.06566 -0.00137 0.00000 -0.08609 -0.08634 3.13118 D44 0.07367 -0.00046 0.00000 -0.04201 -0.04186 0.03181 D45 -1.03540 -0.00035 0.00000 -0.06093 -0.06107 -1.09647 D46 2.10393 0.00056 0.00000 -0.01685 -0.01659 2.08734 D47 -3.10349 -0.00005 0.00000 -0.00566 -0.00540 -3.10889 D48 -0.10314 -0.00005 0.00000 -0.06170 -0.06136 -0.16450 D49 0.03577 0.00089 0.00000 0.03981 0.03947 0.07524 D50 3.03612 0.00090 0.00000 -0.01623 -0.01649 3.01963 D51 -3.07254 -0.00070 0.00000 -0.01222 -0.01222 -3.08476 D52 -0.02928 0.00114 0.00000 0.01713 0.01713 -0.01214 Item Value Threshold Converged? Maximum Force 0.011235 0.002500 NO RMS Force 0.002120 0.001667 NO Maximum Displacement 0.228187 0.010000 NO RMS Displacement 0.044360 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522356 0.000000 3 O 2.410238 1.225101 0.000000 4 N 2.443606 1.368042 2.273558 0.000000 5 C 3.815385 2.461978 2.792101 1.453297 0.000000 6 C 4.572928 3.292940 3.464811 2.486454 1.552825 7 C 5.991205 4.601908 4.490030 3.866256 2.603774 8 C 6.913572 5.650935 5.548690 4.984150 3.921361 9 O 7.232745 6.120760 6.229934 5.321078 4.408504 10 N 7.631159 6.347551 6.009045 5.913253 4.878063 11 C 4.846517 3.688040 4.159123 2.460623 1.521383 12 O 5.941181 4.693619 4.958453 3.578684 2.420979 13 O 4.784599 3.986366 4.778790 2.656082 2.398315 14 H 1.093846 2.144715 2.741827 3.146925 4.446399 15 H 1.094466 2.139108 2.704398 3.176310 4.446846 16 H 1.094403 2.202977 3.315673 2.558501 4.010161 17 H 2.577662 2.067891 3.168249 1.008837 2.122303 18 H 4.045113 2.558176 2.430176 2.058013 1.092559 19 H 4.173087 2.961621 2.964558 2.599811 2.133439 20 H 4.829495 3.786884 4.226413 2.800022 2.181753 21 H 6.103789 4.628554 4.238538 4.135485 2.866348 22 H 6.541696 5.158906 5.161669 4.221251 2.840499 23 H 8.386795 7.177222 6.866621 6.754229 5.786274 24 H 7.708152 6.352581 5.838994 6.041829 4.956891 25 H 5.699066 4.924303 5.678161 3.613211 3.224220 6 7 8 9 10 6 C 0.000000 7 C 1.536680 0.000000 8 C 2.500462 1.526699 0.000000 9 O 2.950279 2.405386 1.223748 0.000000 10 N 3.519993 2.455686 1.366026 2.269200 0.000000 11 C 2.522023 3.127108 4.453486 4.765152 5.572983 12 O 3.175493 3.205459 4.558841 4.967589 5.597027 13 O 3.287658 4.159883 5.278277 5.313224 6.514359 14 H 5.402705 6.741200 7.774851 8.177206 8.448029 15 H 4.902545 6.302512 7.040747 7.343559 7.635014 16 H 4.758715 6.255472 7.132070 7.282691 7.994941 17 H 2.978936 4.415982 5.415190 5.538885 6.470237 18 H 2.166719 2.780651 4.215035 4.946907 4.935289 19 H 1.096233 2.165420 2.778504 3.300252 3.486134 20 H 1.095636 2.159699 2.659032 2.617671 3.876818 21 H 2.173687 1.096495 2.192493 3.303168 2.553550 22 H 2.171646 1.094470 2.128348 2.722330 3.144638 23 H 4.352981 3.381070 2.045996 2.500510 1.010148 24 H 3.798024 2.639887 2.089902 3.178584 1.007381 25 H 4.037384 4.672708 5.758716 5.733437 7.020438 11 12 13 14 15 11 C 0.000000 12 O 1.210091 0.000000 13 O 1.356787 2.253539 0.000000 14 H 5.375091 6.388790 5.339872 0.000000 15 H 5.636706 6.731610 5.632286 1.763895 0.000000 16 H 4.797581 5.962036 4.432835 1.782089 1.781176 17 H 2.649931 3.853824 2.310803 3.336389 3.348779 18 H 2.123149 2.626346 3.227225 4.484906 4.660221 19 H 3.435931 4.158478 4.129814 5.043569 4.282568 20 H 2.741802 3.493172 3.091764 5.757295 5.141056 21 H 3.548101 3.489621 4.754998 6.735533 6.398760 22 H 2.789028 2.540185 3.820890 7.244485 6.990038 23 H 6.458059 6.494825 7.316532 9.247564 8.310207 24 H 5.708934 5.638242 6.790905 8.430436 7.729499 25 H 1.881569 2.287828 0.974906 6.190680 6.577505 16 17 18 19 20 16 H 0.000000 17 H 2.247199 0.000000 18 H 4.479094 2.939034 0.000000 19 H 4.514730 3.202085 2.505124 0.000000 20 H 4.781775 2.922245 3.070745 1.765642 0.000000 21 H 6.538470 4.868529 2.605658 2.493328 3.069863 22 H 6.700049 4.653567 3.074754 3.072361 2.535802 23 H 8.717152 7.249216 5.908821 4.260933 4.547511 24 H 8.186605 6.721223 4.789541 3.711101 4.388271 25 H 5.302395 3.256023 3.946856 4.968336 3.793990 21 22 23 24 25 21 H 0.000000 22 H 1.764468 0.000000 23 H 3.562233 3.991957 0.000000 24 H 2.299371 3.335102 1.731759 0.000000 25 H 5.282417 4.123011 7.802708 7.304395 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.734987 -1.599349 0.702250 2 6 0 2.519215 -1.194304 -0.119579 3 8 0 2.149526 -1.831950 -1.098154 4 7 0 1.872756 -0.067045 0.308109 5 6 0 0.666210 0.410815 -0.346086 6 6 0 -0.607601 -0.235195 0.263293 7 6 0 -1.901470 0.018066 -0.526102 8 6 0 -3.085582 -0.568799 0.238277 9 8 0 -3.334665 -0.235177 1.389022 10 7 0 -3.812890 -1.519938 -0.419282 11 6 0 0.563774 1.927828 -0.293315 12 8 0 -0.078240 2.597782 -1.070040 13 8 0 1.203396 2.459916 0.778429 14 1 0 4.621241 -1.579696 0.061418 15 1 0 3.598340 -2.631049 1.041039 16 1 0 3.909536 -0.959927 1.573106 17 1 0 2.163667 0.392593 1.157729 18 1 0 0.737004 0.122753 -1.397606 19 1 0 -0.409312 -1.312507 0.305814 20 1 0 -0.741977 0.112739 1.293489 21 1 0 -1.813093 -0.393580 -1.538545 22 1 0 -2.076669 1.093743 -0.626542 23 1 0 -4.620480 -1.908073 0.047138 24 1 0 -3.680909 -1.727045 -1.396269 25 1 0 1.036251 3.419993 0.750959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9506728 0.4388234 0.3448587 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.7511306237 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414141116 A.U. after 12 cycles Convg = 0.9122D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001798995 RMS 0.000495451 Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 2.11D-01 DXMaxT set to 6.33D-01 Eigenvalues --- 0.00053 0.00183 0.00281 0.00384 0.00644 Eigenvalues --- 0.01510 0.01927 0.02281 0.02478 0.03116 Eigenvalues --- 0.03152 0.03491 0.03894 0.03977 0.04493 Eigenvalues --- 0.04757 0.04832 0.05582 0.05722 0.06178 Eigenvalues --- 0.06969 0.07324 0.08069 0.08658 0.09121 Eigenvalues --- 0.12801 0.13220 0.15644 0.15882 0.15959 Eigenvalues --- 0.15989 0.16042 0.16119 0.16919 0.18443 Eigenvalues --- 0.18659 0.20994 0.21374 0.23543 0.24780 Eigenvalues --- 0.25160 0.25599 0.26103 0.26807 0.28034 Eigenvalues --- 0.29038 0.29105 0.34124 0.34333 0.34443 Eigenvalues --- 0.34513 0.34581 0.34615 0.34711 0.34976 Eigenvalues --- 0.36823 0.38447 0.39315 0.44047 0.56270 Eigenvalues --- 0.60949 0.61263 0.63018 0.66051 0.69723 Eigenvalues --- 0.75000 0.93306 0.95659 1.018221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 1.66792 -0.29120 -0.19334 -0.18338 Cosine: 0.784 > 0.500 Length: 1.580 GDIIS step was calculated using 4 of the last 26 vectors. Maximum step size ( 0.633) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.09867475 RMS(Int)= 0.01150926 Iteration 2 RMS(Cart)= 0.02466005 RMS(Int)= 0.00037848 Iteration 3 RMS(Cart)= 0.00059037 RMS(Int)= 0.00013998 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013998 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87684 -0.00050 0.00055 -0.00012 0.00043 2.87727 R2 2.06707 0.00035 0.00031 0.00004 0.00035 2.06742 R3 2.06824 -0.00021 -0.00022 0.00000 -0.00022 2.06802 R4 2.06812 0.00002 -0.00004 0.00013 0.00009 2.06822 R5 2.31511 0.00063 -0.00019 0.00016 -0.00004 2.31507 R6 2.58522 0.00088 0.00031 0.00029 0.00060 2.58583 R7 2.74633 0.00027 -0.00041 -0.00009 -0.00050 2.74584 R8 1.90642 0.00076 0.00053 0.00032 0.00085 1.90728 R9 2.93441 -0.00026 -0.00051 -0.00068 -0.00119 2.93322 R10 2.87500 -0.00074 -0.00111 0.00117 0.00006 2.87506 R11 2.06464 0.00026 0.00045 -0.00022 0.00023 2.06486 R12 2.90390 -0.00029 -0.00087 -0.00359 -0.00446 2.89944 R13 2.07158 -0.00047 -0.00015 -0.00011 -0.00026 2.07132 R14 2.07045 -0.00012 -0.00050 -0.00057 -0.00107 2.06938 R15 2.88504 0.00024 0.00079 0.00099 0.00178 2.88682 R16 2.07208 0.00019 0.00049 -0.00020 0.00028 2.07236 R17 2.06825 0.00042 0.00047 0.00260 0.00307 2.07132 R18 2.31255 -0.00002 0.00051 0.00075 0.00127 2.31381 R19 2.58141 0.00037 -0.00053 -0.00276 -0.00329 2.57812 R20 1.90890 0.00052 0.00035 0.00008 0.00042 1.90933 R21 1.90367 0.00091 0.00074 0.00021 0.00094 1.90462 R22 2.28674 -0.00008 0.00021 0.00062 0.00082 2.28756 R23 2.56396 0.00057 0.00033 -0.00124 -0.00090 2.56305 R24 1.84231 0.00105 0.00065 0.00050 0.00115 1.84345 A1 1.90287 -0.00035 -0.00033 -0.00111 -0.00144 1.90143 A2 1.89463 0.00029 -0.00007 0.00059 0.00051 1.89514 A3 1.98394 0.00021 0.00095 -0.00004 0.00089 1.98483 A4 1.87491 -0.00008 -0.00030 0.00013 -0.00017 1.87474 A5 1.90336 -0.00012 -0.00046 0.00005 -0.00041 1.90295 A6 1.90113 0.00005 0.00019 0.00040 0.00057 1.90169 A7 2.13379 -0.00003 0.00063 -0.00060 -0.00002 2.13377 A8 2.01290 0.00032 0.00142 -0.00063 0.00075 2.01365 A9 2.13649 -0.00028 -0.00193 0.00124 -0.00073 2.13576 A10 2.12060 -0.00084 -0.00214 -0.00016 -0.00232 2.11828 A11 2.09722 0.00053 0.00127 0.00050 0.00175 2.09898 A12 2.05861 0.00033 0.00100 0.00027 0.00124 2.05985 A13 1.94722 0.00053 0.00068 0.00093 0.00161 1.94883 A14 1.94782 -0.00038 -0.00256 0.00041 -0.00218 1.94564 A15 1.86790 -0.00002 0.00123 -0.00339 -0.00217 1.86573 A16 1.92408 -0.00011 -0.00022 -0.00008 -0.00029 1.92379 A17 1.89775 -0.00010 0.00063 0.00196 0.00260 1.90034 A18 1.87617 0.00007 0.00038 0.00010 0.00047 1.87664 A19 2.00484 -0.00168 -0.00189 -0.00233 -0.00423 2.00061 A20 1.85010 0.00042 0.00265 0.00255 0.00517 1.85526 A21 1.91504 0.00081 0.00047 0.00257 0.00296 1.91801 A22 1.91154 0.00058 -0.00004 -0.00058 -0.00057 1.91097 A23 1.90436 0.00013 -0.00129 -0.00211 -0.00341 1.90095 A24 1.87318 -0.00017 0.00045 0.00017 0.00057 1.87374 A25 1.90975 0.00180 0.00111 0.00948 0.01054 1.92029 A26 1.92259 -0.00000 0.00041 0.00343 0.00382 1.92642 A27 1.92187 -0.00067 -0.00073 -0.00430 -0.00503 1.91684 A28 1.96113 -0.00110 0.00007 -0.00452 -0.00458 1.95655 A29 1.87506 -0.00029 0.00038 -0.00009 0.00025 1.87531 A30 1.87249 0.00019 -0.00111 -0.00454 -0.00568 1.86681 A31 2.12219 0.00131 0.00460 0.00160 0.00594 2.12813 A32 2.02594 -0.00149 -0.00362 -0.00041 -0.00429 2.02165 A33 2.13424 0.00021 -0.00046 -0.00021 -0.00093 2.13331 A34 2.06115 -0.00019 0.00068 0.00181 0.00168 2.06283 A35 2.14151 -0.00038 0.00003 0.00160 0.00082 2.14234 A36 2.06411 0.00052 0.00224 0.00352 0.00494 2.06906 A37 2.17184 0.00099 0.00095 0.00130 0.00221 2.17405 A38 1.96784 -0.00061 -0.00212 0.00174 -0.00042 1.96743 A39 2.14126 -0.00034 0.00151 -0.00279 -0.00132 2.13993 A40 1.85784 -0.00014 -0.00104 0.00134 0.00030 1.85814 D1 1.06390 -0.00014 -0.00355 -0.00247 -0.00603 1.05787 D2 -2.07357 0.00018 0.00028 -0.00591 -0.00561 -2.07918 D3 -0.97350 -0.00001 -0.00298 -0.00234 -0.00532 -0.97883 D4 2.17221 0.00031 0.00085 -0.00578 -0.00490 2.16731 D5 -3.09198 -0.00042 -0.00374 -0.00324 -0.00700 -3.09898 D6 0.05373 -0.00010 0.00009 -0.00668 -0.00658 0.04715 D7 -3.09907 -0.00041 -0.00014 -0.00025 -0.00036 -3.09943 D8 -0.08466 -0.00017 0.00071 0.00548 0.00622 -0.07844 D9 0.04665 -0.00009 0.00377 -0.00369 0.00006 0.04671 D10 3.06107 0.00016 0.00462 0.00204 0.00664 3.06770 D11 1.53982 0.00010 0.00362 0.01742 0.02105 1.56088 D12 -2.58222 0.00007 0.00196 0.01830 0.02026 -2.56197 D13 -0.53411 -0.00007 0.00171 0.01661 0.01833 -0.51578 D14 -1.47730 -0.00016 0.00278 0.01179 0.01458 -1.46273 D15 0.68383 -0.00019 0.00112 0.01268 0.01378 0.69761 D16 2.73195 -0.00032 0.00087 0.01098 0.01185 2.74380 D17 -2.95997 -0.00039 0.00703 -0.00343 0.00362 -2.95635 D18 -0.84685 -0.00040 0.00779 -0.00378 0.00398 -0.84287 D19 1.17059 0.00002 0.00983 -0.00096 0.00889 1.17948 D20 1.14873 -0.00020 0.01005 -0.00457 0.00549 1.15421 D21 -3.02133 -0.00020 0.01081 -0.00492 0.00585 -3.01549 D22 -1.00390 0.00022 0.01285 -0.00210 0.01076 -0.99314 D23 -0.90392 -0.00017 0.00934 -0.00581 0.00354 -0.90037 D24 1.20921 -0.00017 0.01009 -0.00616 0.00390 1.21311 D25 -3.05654 0.00025 0.01213 -0.00334 0.00882 -3.04773 D26 2.73156 -0.00055 0.00363 -0.01328 -0.00965 2.72191 D27 -0.48042 0.00007 0.00750 -0.00945 -0.00194 -0.48237 D28 -1.37748 -0.00022 0.00251 -0.01184 -0.00934 -1.38682 D29 1.69372 0.00040 0.00638 -0.00801 -0.00163 1.69208 D30 0.68844 -0.00035 0.00338 -0.00947 -0.00610 0.68234 D31 -2.52354 0.00027 0.00725 -0.00564 0.00161 -2.52194 D32 -3.06009 -0.00019 0.02104 0.03869 0.05975 -3.00034 D33 1.05889 -0.00003 0.02010 0.03562 0.05567 1.11457 D34 -1.00292 0.00014 0.02165 0.04173 0.06339 -0.93953 D35 1.14393 -0.00003 0.01894 0.03738 0.05633 1.20026 D36 -1.02027 0.00012 0.01799 0.03431 0.05225 -0.96802 D37 -3.08208 0.00030 0.01955 0.04042 0.05997 -3.02211 D38 -0.90178 -0.00024 0.01917 0.03873 0.05794 -0.84384 D39 -3.06598 -0.00008 0.01822 0.03566 0.05386 -3.01212 D40 1.15540 0.00010 0.01978 0.04177 0.06158 1.21697 D41 0.98977 -0.00011 -0.06645 -0.16700 -0.23347 0.75629 D42 -2.10961 -0.00081 -0.06870 -0.19264 -0.26129 -2.37090 D43 3.13118 0.00043 -0.06516 -0.15892 -0.22415 2.90703 D44 0.03181 -0.00027 -0.06741 -0.18456 -0.25196 -0.22016 D45 -1.09647 -0.00014 -0.06639 -0.16711 -0.23352 -1.32999 D46 2.08734 -0.00084 -0.06865 -0.19275 -0.26134 1.82600 D47 -3.10889 0.00087 0.00347 0.01729 0.02077 -3.08812 D48 -0.16450 0.00065 0.01330 0.05891 0.07233 -0.09217 D49 0.07524 0.00014 0.00139 -0.00860 -0.00731 0.06792 D50 3.01963 -0.00009 0.01122 0.03303 0.04424 3.06387 D51 -3.08476 -0.00024 -0.00115 -0.00128 -0.00242 -3.08718 D52 -0.01214 0.00043 0.00262 0.00266 0.00527 -0.00687 Item Value Threshold Converged? Maximum Force 0.001799 0.002500 YES RMS Force 0.000495 0.001667 YES Maximum Displacement 0.577806 0.010000 NO RMS Displacement 0.120356 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522584 0.000000 3 O 2.410416 1.225082 0.000000 4 N 2.444641 1.368360 2.273371 0.000000 5 C 3.815106 2.460422 2.788729 1.453034 0.000000 6 C 4.580726 3.303119 3.481652 2.487070 1.552193 7 C 5.991763 4.602922 4.495133 3.861719 2.597739 8 C 6.953184 5.691680 5.610707 4.994878 3.920954 9 O 7.136042 6.039849 6.173672 5.229882 4.342941 10 N 7.869994 6.568153 6.266192 6.056373 4.960603 11 C 4.842570 3.680841 4.146749 2.458613 1.521415 12 O 5.934150 4.683929 4.941809 3.576648 2.422763 13 O 4.781262 3.979476 4.767677 2.653124 2.397624 14 H 1.094029 2.143995 2.738764 3.149084 4.446255 15 H 1.094350 2.139599 2.706747 3.175809 4.445161 16 H 1.094453 2.203834 3.316436 2.560547 4.012130 17 H 2.580604 2.069560 3.169418 1.009287 2.123180 18 H 4.038361 2.549092 2.414609 2.056273 1.092679 19 H 4.186793 2.982224 3.000220 2.604107 2.136746 20 H 4.849764 3.807127 4.252023 2.807210 2.182950 21 H 6.104397 4.633269 4.241650 4.146729 2.887619 22 H 6.516776 5.126929 5.122004 4.192376 2.802526 23 H 8.639210 7.405167 7.135545 6.894873 5.861926 24 H 8.015488 6.636991 6.171519 6.230088 5.068141 25 H 5.694011 4.915864 5.664323 3.610428 3.224421 6 7 8 9 10 6 C 0.000000 7 C 1.534318 0.000000 8 C 2.508589 1.527638 0.000000 9 O 2.876146 2.410716 1.224418 0.000000 10 N 3.624243 2.451777 1.364284 2.267647 0.000000 11 C 2.521274 3.123608 4.424684 4.721434 5.553032 12 O 3.180837 3.209990 4.527662 4.965961 5.515292 13 O 3.285416 4.156832 5.242815 5.249935 6.496644 14 H 5.411044 6.741389 7.815187 8.086430 8.685637 15 H 4.911368 6.304012 7.093421 7.246101 7.916350 16 H 4.764201 6.256006 7.158284 7.175559 8.202940 17 H 2.974581 4.409722 5.410798 5.432030 6.587517 18 H 2.168175 2.774922 4.227378 4.900970 5.033077 19 H 1.096096 2.162824 2.815179 3.204966 3.698863 20 H 1.095070 2.154692 2.641338 2.512164 3.939747 21 H 2.174497 1.096646 2.190203 3.295924 2.555383 22 H 2.167119 1.096095 2.130539 2.815047 3.042327 23 H 4.447650 3.378655 2.045610 2.499678 1.010372 24 H 3.927710 2.630435 2.089183 3.179365 1.007879 25 H 4.036973 4.672453 5.714225 5.688704 6.955657 11 12 13 14 15 11 C 0.000000 12 O 1.210526 0.000000 13 O 1.356309 2.252677 0.000000 14 H 5.367605 6.376176 5.331476 0.000000 15 H 5.633820 6.726191 5.632147 1.763840 0.000000 16 H 4.798429 5.960686 4.434414 1.782021 1.781482 17 H 2.652573 3.856548 2.313018 3.340456 3.350479 18 H 2.123617 2.627633 3.226570 4.479550 4.649408 19 H 3.437551 4.165879 4.128089 5.061296 4.295522 20 H 2.738485 3.493544 3.088805 5.775648 5.166260 21 H 3.587744 3.546898 4.788158 6.741746 6.387781 22 H 2.754459 2.503098 3.805232 7.209625 6.971859 23 H 6.427055 6.402077 7.283823 9.500098 8.613958 24 H 5.691172 5.535573 6.778978 8.739512 8.087011 25 H 1.881792 2.286694 0.975513 6.178779 6.576535 16 17 18 19 20 16 H 0.000000 17 H 2.251276 0.000000 18 H 4.476277 2.940000 0.000000 19 H 4.521613 3.197116 2.512627 0.000000 20 H 4.799210 2.923455 3.072511 1.765444 0.000000 21 H 6.542463 4.879171 2.632105 2.475266 3.065975 22 H 6.683962 4.635063 3.018798 3.067197 2.551221 23 H 8.934470 7.361926 6.002568 4.465495 4.601462 24 H 8.454898 6.878532 4.922665 3.974650 4.468150 25 H 5.302946 3.258624 3.946928 4.968141 3.791214 21 22 23 24 25 21 H 0.000000 22 H 1.762197 0.000000 23 H 3.564236 3.904943 0.000000 24 H 2.310661 3.180544 1.734934 0.000000 25 H 5.323182 4.112221 7.718415 7.233139 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.796365 -1.533377 0.674030 2 6 0 2.569750 -1.149781 -0.142384 3 8 0 2.225325 -1.774989 -1.138031 4 7 0 1.882980 -0.056029 0.309792 5 6 0 0.663579 0.393287 -0.340196 6 6 0 -0.592839 -0.288080 0.265162 7 6 0 -1.886609 -0.064173 -0.528663 8 6 0 -3.081579 -0.602891 0.255881 9 8 0 -3.206899 -0.409988 1.458496 10 7 0 -3.988201 -1.325234 -0.463512 11 6 0 0.523398 1.906875 -0.276143 12 8 0 -0.127923 2.569696 -1.051915 13 8 0 1.148770 2.445926 0.799919 14 1 0 4.681895 -1.472712 0.034455 15 1 0 3.692229 -2.575557 0.991233 16 1 0 3.950776 -0.906458 1.557747 17 1 0 2.157015 0.397193 1.168952 18 1 0 0.743976 0.114611 -1.393678 19 1 0 -0.370781 -1.360608 0.307598 20 1 0 -0.743681 0.055274 1.294013 21 1 0 -1.807550 -0.518477 -1.523646 22 1 0 -2.049304 1.009261 -0.679306 23 1 0 -4.816352 -1.658572 0.009673 24 1 0 -3.928167 -1.434197 -1.463684 25 1 0 0.959922 3.402753 0.778816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9773437 0.4289793 0.3443009 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.6443639835 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414618469 A.U. after 13 cycles Convg = 0.8556D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002205240 RMS 0.000465438 Step number 27 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.17D+00 RLast= 6.33D-01 DXMaxT set to 8.95D-01 Eigenvalues --- 0.00056 0.00184 0.00281 0.00385 0.00601 Eigenvalues --- 0.01499 0.01736 0.02270 0.02449 0.03025 Eigenvalues --- 0.03174 0.03512 0.03893 0.03951 0.04318 Eigenvalues --- 0.04719 0.04858 0.05589 0.05743 0.06024 Eigenvalues --- 0.06977 0.07261 0.08067 0.08656 0.09302 Eigenvalues --- 0.12696 0.13003 0.15521 0.15827 0.15969 Eigenvalues --- 0.15979 0.16014 0.16119 0.16905 0.17835 Eigenvalues --- 0.18656 0.19783 0.21388 0.23463 0.24761 Eigenvalues --- 0.25181 0.25613 0.26042 0.26865 0.28047 Eigenvalues --- 0.29027 0.29162 0.34123 0.34334 0.34425 Eigenvalues --- 0.34507 0.34586 0.34597 0.34704 0.34955 Eigenvalues --- 0.36740 0.38447 0.39301 0.44022 0.56335 Eigenvalues --- 0.60944 0.61263 0.62849 0.66020 0.69958 Eigenvalues --- 0.75113 0.93213 0.95762 1.018671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.240 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.08354 -0.37143 -0.20765 -0.50446 Cosine: 0.651 > 0.500 Length: 2.002 GDIIS step was calculated using 4 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.10728447 RMS(Int)= 0.03366016 Iteration 2 RMS(Cart)= 0.07012733 RMS(Int)= 0.00293020 Iteration 3 RMS(Cart)= 0.00479620 RMS(Int)= 0.00026772 Iteration 4 RMS(Cart)= 0.00001155 RMS(Int)= 0.00026757 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026757 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87727 -0.00070 0.00154 -0.00368 -0.00214 2.87513 R2 2.06742 0.00025 0.00060 0.00041 0.00101 2.06842 R3 2.06802 -0.00014 -0.00044 -0.00011 -0.00055 2.06747 R4 2.06822 -0.00003 0.00005 -0.00011 -0.00005 2.06816 R5 2.31507 0.00061 -0.00010 0.00110 0.00100 2.31607 R6 2.58583 0.00071 0.00012 0.00122 0.00134 2.58716 R7 2.74584 0.00062 -0.00139 0.00304 0.00165 2.74749 R8 1.90728 0.00031 0.00139 -0.00024 0.00115 1.90843 R9 2.93322 -0.00007 -0.00089 0.00025 -0.00064 2.93258 R10 2.87506 -0.00056 -0.00151 0.00009 -0.00141 2.87365 R11 2.06486 0.00015 0.00095 -0.00032 0.00063 2.06549 R12 2.89944 0.00018 -0.00751 0.00084 -0.00667 2.89277 R13 2.07132 -0.00050 -0.00058 -0.00166 -0.00224 2.06908 R14 2.06938 -0.00009 -0.00192 0.00092 -0.00100 2.06838 R15 2.88682 0.00041 0.00317 0.00069 0.00386 2.89068 R16 2.07236 0.00009 0.00143 -0.00050 0.00093 2.07329 R17 2.07132 0.00036 0.00428 0.00098 0.00526 2.07658 R18 2.31381 -0.00066 0.00237 -0.00222 0.00015 2.31397 R19 2.57812 0.00117 -0.00470 0.00361 -0.00109 2.57704 R20 1.90933 0.00017 0.00096 -0.00052 0.00043 1.90976 R21 1.90462 0.00041 0.00211 -0.00047 0.00164 1.90626 R22 2.28756 -0.00015 0.00093 -0.00032 0.00060 2.28817 R23 2.56305 0.00084 0.00080 0.00087 0.00168 2.56473 R24 1.84345 0.00047 0.00155 0.00039 0.00195 1.84540 A1 1.90143 -0.00022 -0.00160 -0.00217 -0.00377 1.89766 A2 1.89514 0.00025 0.00006 0.00301 0.00306 1.89820 A3 1.98483 0.00006 0.00197 -0.00124 0.00072 1.98555 A4 1.87474 -0.00008 -0.00032 -0.00056 -0.00088 1.87386 A5 1.90295 -0.00008 -0.00066 -0.00086 -0.00152 1.90143 A6 1.90169 0.00006 0.00047 0.00186 0.00230 1.90399 A7 2.13377 -0.00018 0.00052 -0.00190 -0.00143 2.13234 A8 2.01365 0.00006 0.00264 -0.00178 0.00081 2.01446 A9 2.13576 0.00013 -0.00306 0.00366 0.00056 2.13631 A10 2.11828 -0.00022 -0.00435 0.00149 -0.00304 2.11524 A11 2.09898 0.00014 0.00341 0.00042 0.00366 2.10263 A12 2.05985 0.00010 0.00266 -0.00051 0.00198 2.06183 A13 1.94883 0.00033 0.00179 0.00273 0.00451 1.95334 A14 1.94564 -0.00015 -0.00576 0.00375 -0.00203 1.94361 A15 1.86573 -0.00003 0.00092 -0.00292 -0.00202 1.86371 A16 1.92379 -0.00013 -0.00113 0.00000 -0.00112 1.92267 A17 1.90034 -0.00005 0.00361 -0.00225 0.00136 1.90170 A18 1.87664 0.00001 0.00089 -0.00173 -0.00084 1.87579 A19 2.00061 -0.00117 -0.00627 -0.00390 -0.01017 1.99044 A20 1.85526 0.00002 0.00684 -0.00453 0.00226 1.85753 A21 1.91801 0.00064 0.00264 0.00478 0.00733 1.92534 A22 1.91097 0.00064 0.00133 0.00053 0.00191 1.91288 A23 1.90095 0.00014 -0.00388 0.00437 0.00050 1.90145 A24 1.87374 -0.00023 0.00007 -0.00138 -0.00137 1.87237 A25 1.92029 0.00221 0.02173 0.00967 0.03122 1.95152 A26 1.92642 -0.00015 0.00442 0.00121 0.00583 1.93225 A27 1.91684 -0.00027 -0.00476 0.00604 0.00115 1.91799 A28 1.95655 -0.00141 -0.01033 -0.01326 -0.02398 1.93257 A29 1.87531 -0.00056 -0.00138 -0.00040 -0.00219 1.87312 A30 1.86681 0.00010 -0.01038 -0.00337 -0.01397 1.85284 A31 2.12813 0.00142 0.01109 0.00678 0.01694 2.14507 A32 2.02165 -0.00145 -0.00661 -0.00820 -0.01573 2.00592 A33 2.13331 0.00004 -0.00267 0.00161 -0.00196 2.13135 A34 2.06283 0.00002 0.00119 0.00235 0.00233 2.06516 A35 2.14234 -0.00031 0.00107 -0.00213 -0.00227 2.14006 A36 2.06906 0.00026 0.00740 -0.00026 0.00593 2.07499 A37 2.17405 0.00072 0.00397 0.00222 0.00613 2.18019 A38 1.96743 -0.00041 -0.00307 0.00207 -0.00106 1.96637 A39 2.13993 -0.00030 -0.00002 -0.00455 -0.00464 2.13530 A40 1.85814 -0.00022 -0.00149 0.00032 -0.00117 1.85697 D1 1.05787 -0.00013 -0.00994 -0.00508 -0.01503 1.04284 D2 -2.07918 0.00015 -0.00653 -0.00074 -0.00726 -2.08644 D3 -0.97883 -0.00005 -0.00872 -0.00488 -0.01360 -0.99243 D4 2.16731 0.00023 -0.00531 -0.00055 -0.00583 2.16148 D5 -3.09898 -0.00035 -0.01061 -0.00861 -0.01924 -3.11823 D6 0.04715 -0.00007 -0.00721 -0.00427 -0.01147 0.03568 D7 -3.09943 -0.00039 -0.00149 -0.01728 -0.01876 -3.11819 D8 -0.07844 -0.00018 0.01397 -0.00345 0.01055 -0.06789 D9 0.04671 -0.00011 0.00198 -0.01293 -0.01097 0.03574 D10 3.06770 0.00010 0.01745 0.00091 0.01834 3.08604 D11 1.56088 0.00007 0.01802 -0.01081 0.00721 1.56808 D12 -2.56197 0.00004 0.01360 -0.00602 0.00757 -2.55440 D13 -0.51578 -0.00004 0.01205 -0.00781 0.00425 -0.51153 D14 -1.46273 -0.00014 0.00285 -0.02441 -0.02156 -1.48429 D15 0.69761 -0.00017 -0.00157 -0.01962 -0.02120 0.67641 D16 2.74380 -0.00026 -0.00312 -0.02140 -0.02452 2.71928 D17 -2.95635 -0.00023 0.01844 -0.00961 0.00885 -2.94751 D18 -0.84287 -0.00013 0.02121 -0.01458 0.00659 -0.83628 D19 1.17948 -0.00007 0.02614 -0.01627 0.00991 1.18939 D20 1.15421 -0.00019 0.02548 -0.01642 0.00906 1.16327 D21 -3.01549 -0.00009 0.02824 -0.02139 0.00680 -3.00869 D22 -0.99314 -0.00003 0.03318 -0.02308 0.01013 -0.98301 D23 -0.90037 -0.00009 0.02289 -0.01298 0.00992 -0.89045 D24 1.21311 0.00001 0.02566 -0.01796 0.00766 1.22077 D25 -3.04773 0.00007 0.03059 -0.01965 0.01099 -3.03674 D26 2.72191 -0.00025 -0.00756 0.00521 -0.00236 2.71955 D27 -0.48237 -0.00002 0.00545 0.00038 0.00584 -0.47653 D28 -1.38682 -0.00002 -0.01023 0.01143 0.00118 -1.38564 D29 1.69208 0.00021 0.00278 0.00660 0.00939 1.70147 D30 0.68234 -0.00015 -0.00598 0.00770 0.00170 0.68404 D31 -2.52194 0.00008 0.00703 0.00287 0.00990 -2.51204 D32 -3.00034 -0.00045 0.09088 -0.02711 0.06382 -2.93652 D33 1.11457 -0.00009 0.08626 -0.01783 0.06826 1.18283 D34 -0.93953 0.00004 0.09921 -0.01811 0.08118 -0.85835 D35 1.20026 -0.00016 0.08531 -0.01908 0.06627 1.26653 D36 -0.96802 0.00020 0.08068 -0.00980 0.07071 -0.89730 D37 -3.02211 0.00033 0.09363 -0.01008 0.08363 -2.93848 D38 -0.84384 -0.00033 0.08670 -0.02023 0.06656 -0.77728 D39 -3.01212 0.00004 0.08207 -0.01095 0.07100 -2.94112 D40 1.21697 0.00016 0.09502 -0.01123 0.08391 1.30089 D41 0.75629 0.00028 -0.28288 -0.03074 -0.31330 0.44300 D42 -2.37090 -0.00046 -0.32483 -0.04622 -0.37100 -2.74190 D43 2.90703 0.00070 -0.26873 -0.03148 -0.30038 2.60665 D44 -0.22016 -0.00004 -0.31068 -0.04696 -0.35808 -0.57824 D45 -1.32999 -0.00032 -0.28850 -0.04328 -0.33153 -1.66153 D46 1.82600 -0.00106 -0.33046 -0.05876 -0.38924 1.43676 D47 -3.08812 0.00076 0.03935 0.01637 0.05546 -3.03266 D48 -0.09217 0.00051 0.10147 0.01604 0.11733 0.02516 D49 0.06792 0.00000 -0.00289 0.00079 -0.00192 0.06600 D50 3.06387 -0.00024 0.05922 0.00047 0.05995 3.12382 D51 -3.08718 -0.00008 -0.00430 0.00325 -0.00101 -3.08820 D52 -0.00687 0.00018 0.00862 -0.00120 0.00739 0.00052 Item Value Threshold Converged? Maximum Force 0.002205 0.002500 YES RMS Force 0.000465 0.001667 YES Maximum Displacement 0.751288 0.010000 NO RMS Displacement 0.170568 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521452 0.000000 3 O 2.408906 1.225611 0.000000 4 N 2.444876 1.369068 2.274804 0.000000 5 C 3.814958 2.459699 2.786991 1.453906 0.000000 6 C 4.595753 3.309860 3.484176 2.491290 1.551855 7 C 5.992925 4.595063 4.480220 3.855253 2.585987 8 C 7.024129 5.743981 5.662941 5.025681 3.927751 9 O 7.097514 5.990797 6.108918 5.200081 4.326380 10 N 8.139803 6.797760 6.528068 6.192166 5.012885 11 C 4.836362 3.676973 4.142930 2.457001 1.520668 12 O 5.927224 4.682177 4.941365 3.577387 2.426184 13 O 4.771278 3.972244 4.761464 2.647561 2.396866 14 H 1.094562 2.140625 2.728648 3.149925 4.440405 15 H 1.094060 2.140649 2.711946 3.175739 4.449532 16 H 1.094424 2.203301 3.315993 2.561245 4.014581 17 H 2.584941 2.072808 3.173045 1.009895 2.125661 18 H 4.030353 2.544162 2.409485 2.055776 1.093011 19 H 4.207589 2.993520 3.009522 2.608401 2.137329 20 H 4.882668 3.826370 4.264015 2.822352 2.187611 21 H 6.104079 4.631314 4.228503 4.158578 2.910168 22 H 6.486695 5.082513 5.058610 4.160353 2.756431 23 H 8.942904 7.656766 7.421504 7.039978 5.914066 24 H 8.327010 6.907931 6.495613 6.381688 5.121407 25 H 5.683221 4.909249 5.658728 3.606132 3.224180 6 7 8 9 10 6 C 0.000000 7 C 1.530787 0.000000 8 C 2.534456 1.529681 0.000000 9 O 2.841577 2.423707 1.224500 0.000000 10 N 3.732784 2.440957 1.363709 2.265981 0.000000 11 C 2.519401 3.114223 4.394044 4.747173 5.450412 12 O 3.182784 3.204550 4.476262 5.014266 5.313478 13 O 3.288590 4.157822 5.224052 5.290812 6.406644 14 H 5.418075 6.729083 7.870729 8.042547 8.931160 15 H 4.932789 6.316140 7.189092 7.199737 8.264165 16 H 4.787901 6.267943 7.234612 7.162394 8.447439 17 H 2.990195 4.415840 5.450000 5.428521 6.708271 18 H 2.169128 2.758453 4.235766 4.878331 5.101310 19 H 1.094911 2.160235 2.878648 3.123812 3.964249 20 H 1.094542 2.151576 2.649040 2.484056 3.995869 21 H 2.175971 1.097136 2.175232 3.255422 2.582858 22 H 2.166932 1.098879 2.132701 2.951871 2.862898 23 H 4.554803 3.370332 2.046661 2.499380 1.010602 24 H 4.045773 2.608364 2.088122 3.178879 1.008747 25 H 4.039499 4.674050 5.678551 5.748891 6.791913 11 12 13 14 15 11 C 0.000000 12 O 1.210845 0.000000 13 O 1.357196 2.250890 0.000000 14 H 5.356943 6.361466 5.321139 0.000000 15 H 5.631596 6.726003 5.623297 1.763467 0.000000 16 H 4.791827 5.951565 4.422775 1.781464 1.782685 17 H 2.646105 3.849903 2.299758 3.345177 3.354826 18 H 2.122578 2.632429 3.223653 4.461679 4.649277 19 H 3.435664 4.169583 4.127604 5.074581 4.323570 20 H 2.738256 3.490962 3.098826 5.802725 5.203126 21 H 3.631022 3.609738 4.829866 6.731446 6.387970 22 H 2.715617 2.451378 3.801793 7.155902 6.957623 23 H 6.313152 6.182182 7.179142 9.779795 9.007874 24 H 5.551404 5.269206 6.651332 9.026090 8.492906 25 H 1.882515 2.282279 0.976542 6.167037 6.567194 16 17 18 19 20 16 H 0.000000 17 H 2.256117 0.000000 18 H 4.469170 2.937946 0.000000 19 H 4.550604 3.213269 2.518016 0.000000 20 H 4.844271 2.954853 3.076179 1.763172 0.000000 21 H 6.554235 4.900909 2.656692 2.454118 3.062491 22 H 6.673175 4.626793 2.940145 3.062907 2.583956 23 H 9.210378 7.492007 6.072177 4.737090 4.657160 24 H 8.725886 7.002966 5.001806 4.281260 4.521815 25 H 5.289163 3.245572 3.944776 4.967650 3.797614 21 22 23 24 25 21 H 0.000000 22 H 1.755658 0.000000 23 H 3.585197 3.746407 0.000000 24 H 2.368454 2.914317 1.738929 0.000000 25 H 5.372036 4.112605 7.529728 7.015229 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900103 -1.411008 0.603035 2 6 0 2.635983 -1.080198 -0.176312 3 8 0 2.303892 -1.705103 -1.176978 4 7 0 1.905117 -0.028795 0.308183 5 6 0 0.659624 0.376740 -0.322794 6 6 0 -0.563263 -0.364676 0.279785 7 6 0 -1.857675 -0.182609 -0.516869 8 6 0 -3.077648 -0.682324 0.258937 9 8 0 -3.110730 -0.739485 1.481654 10 7 0 -4.153164 -1.012653 -0.511680 11 6 0 0.457139 1.881157 -0.232461 12 8 0 -0.226399 2.535077 -0.988312 13 8 0 1.078145 2.428798 0.842910 14 1 0 4.762000 -1.302592 -0.062883 15 1 0 3.857557 -2.459073 0.914027 16 1 0 4.051539 -0.781646 1.485495 17 1 0 2.179505 0.435309 1.162119 18 1 0 0.744123 0.119937 -1.381843 19 1 0 -0.297294 -1.426340 0.310754 20 1 0 -0.732741 -0.041744 1.311781 21 1 0 -1.786607 -0.680903 -1.491734 22 1 0 -2.019177 0.883374 -0.729314 23 1 0 -5.017679 -1.257083 -0.048880 24 1 0 -4.139103 -0.954055 -1.518626 25 1 0 0.849365 3.378157 0.839459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0176142 0.4177135 0.3419990 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2427803987 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414794302 A.U. after 15 cycles Convg = 0.4440D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002233154 RMS 0.000361152 Step number 28 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.81D-01 RLast= 8.90D-01 DXMaxT set to 8.95D-01 Eigenvalues --- 0.00089 0.00185 0.00285 0.00385 0.00594 Eigenvalues --- 0.01498 0.01795 0.02270 0.02457 0.03091 Eigenvalues --- 0.03192 0.03543 0.03894 0.04009 0.04224 Eigenvalues --- 0.04717 0.04874 0.05577 0.05665 0.06063 Eigenvalues --- 0.07001 0.07251 0.08072 0.08609 0.09383 Eigenvalues --- 0.12845 0.13113 0.15507 0.15828 0.15968 Eigenvalues --- 0.15999 0.16017 0.16125 0.16892 0.17763 Eigenvalues --- 0.18662 0.19688 0.21528 0.23401 0.24758 Eigenvalues --- 0.25240 0.25595 0.26039 0.26834 0.28067 Eigenvalues --- 0.29072 0.29168 0.34123 0.34333 0.34428 Eigenvalues --- 0.34506 0.34581 0.34593 0.34703 0.35052 Eigenvalues --- 0.36731 0.38508 0.39288 0.44014 0.56268 Eigenvalues --- 0.60944 0.61264 0.62837 0.65952 0.70079 Eigenvalues --- 0.75182 0.93156 0.95775 1.019211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.450 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.61035 0.38965 Cosine: 0.737 > 0.500 Length: 1.435 GDIIS step was calculated using 2 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.07544365 RMS(Int)= 0.00228207 Iteration 2 RMS(Cart)= 0.00421551 RMS(Int)= 0.00003087 Iteration 3 RMS(Cart)= 0.00000780 RMS(Int)= 0.00003050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87513 -0.00022 0.00083 -0.00162 -0.00079 2.87434 R2 2.06842 -0.00006 -0.00039 0.00043 0.00004 2.06846 R3 2.06747 0.00004 0.00021 -0.00023 -0.00001 2.06746 R4 2.06816 -0.00001 0.00002 -0.00005 -0.00003 2.06814 R5 2.31607 -0.00023 -0.00039 0.00036 -0.00003 2.31604 R6 2.58716 -0.00018 -0.00052 0.00052 -0.00000 2.58716 R7 2.74749 0.00012 -0.00064 0.00131 0.00067 2.74816 R8 1.90843 -0.00037 -0.00045 0.00014 -0.00031 1.90812 R9 2.93258 0.00015 0.00025 -0.00030 -0.00005 2.93253 R10 2.87365 -0.00006 0.00055 -0.00092 -0.00037 2.87327 R11 2.06549 0.00005 -0.00024 0.00041 0.00017 2.06566 R12 2.89277 0.00039 0.00260 0.00106 0.00366 2.89643 R13 2.06908 -0.00003 0.00087 -0.00112 -0.00024 2.06884 R14 2.06838 0.00017 0.00039 0.00034 0.00073 2.06912 R15 2.89068 -0.00050 -0.00150 -0.00005 -0.00155 2.88912 R16 2.07329 0.00033 -0.00036 0.00086 0.00050 2.07378 R17 2.07658 -0.00067 -0.00205 -0.00086 -0.00291 2.07367 R18 2.31397 -0.00121 -0.00006 -0.00166 -0.00172 2.31225 R19 2.57704 0.00223 0.00042 0.00422 0.00464 2.58168 R20 1.90976 -0.00042 -0.00017 0.00003 -0.00014 1.90962 R21 1.90626 -0.00029 -0.00064 0.00056 -0.00008 1.90618 R22 2.28817 -0.00017 -0.00024 -0.00038 -0.00061 2.28756 R23 2.56473 0.00055 -0.00065 0.00121 0.00056 2.56529 R24 1.84540 -0.00051 -0.00076 0.00045 -0.00031 1.84509 A1 1.89766 -0.00001 0.00147 -0.00181 -0.00034 1.89732 A2 1.89820 0.00009 -0.00119 0.00201 0.00081 1.89901 A3 1.98555 0.00005 -0.00028 0.00063 0.00035 1.98590 A4 1.87386 -0.00004 0.00034 -0.00075 -0.00041 1.87345 A5 1.90143 -0.00002 0.00059 -0.00109 -0.00050 1.90093 A6 1.90399 -0.00008 -0.00090 0.00093 0.00003 1.90403 A7 2.13234 0.00023 0.00056 0.00032 0.00088 2.13321 A8 2.01446 0.00006 -0.00032 0.00075 0.00044 2.01490 A9 2.13631 -0.00029 -0.00022 -0.00111 -0.00132 2.13499 A10 2.11524 0.00015 0.00118 -0.00157 -0.00034 2.11490 A11 2.10263 -0.00017 -0.00143 0.00127 -0.00011 2.10252 A12 2.06183 0.00003 -0.00077 0.00098 0.00025 2.06208 A13 1.95334 -0.00023 -0.00176 0.00108 -0.00067 1.95266 A14 1.94361 -0.00010 0.00079 -0.00117 -0.00038 1.94323 A15 1.86371 0.00016 0.00079 0.00083 0.00162 1.86533 A16 1.92267 0.00035 0.00044 0.00143 0.00187 1.92454 A17 1.90170 -0.00014 -0.00053 -0.00168 -0.00221 1.89949 A18 1.87579 -0.00004 0.00033 -0.00063 -0.00030 1.87550 A19 1.99044 0.00026 0.00396 -0.00329 0.00068 1.99111 A20 1.85753 -0.00028 -0.00088 -0.00155 -0.00243 1.85510 A21 1.92534 -0.00026 -0.00286 0.00079 -0.00207 1.92327 A22 1.91288 0.00016 -0.00074 0.00229 0.00155 1.91442 A23 1.90145 0.00026 -0.00020 0.00352 0.00332 1.90477 A24 1.87237 -0.00019 0.00054 -0.00183 -0.00130 1.87107 A25 1.95152 -0.00065 -0.01217 0.00375 -0.00840 1.94312 A26 1.93225 -0.00013 -0.00227 -0.00208 -0.00445 1.92780 A27 1.91799 0.00103 -0.00045 0.00736 0.00696 1.92496 A28 1.93257 0.00009 0.00934 -0.00880 0.00056 1.93313 A29 1.87312 -0.00013 0.00086 0.00043 0.00141 1.87453 A30 1.85284 -0.00016 0.00544 -0.00062 0.00488 1.85772 A31 2.14507 0.00011 -0.00660 0.00496 -0.00158 2.14350 A32 2.00592 -0.00042 0.00613 -0.00562 0.00058 2.00650 A33 2.13135 0.00034 0.00077 0.00092 0.00175 2.13310 A34 2.06516 0.00006 -0.00091 0.00019 -0.00077 2.06439 A35 2.14006 0.00020 0.00089 -0.00123 -0.00039 2.13968 A36 2.07499 -0.00025 -0.00231 -0.00027 -0.00263 2.07236 A37 2.18019 -0.00028 -0.00239 0.00173 -0.00065 2.17953 A38 1.96637 -0.00008 0.00041 -0.00111 -0.00070 1.96568 A39 2.13530 0.00035 0.00181 -0.00047 0.00134 2.13664 A40 1.85697 -0.00018 0.00046 -0.00092 -0.00046 1.85650 D1 1.04284 0.00001 0.00586 -0.00300 0.00286 1.04570 D2 -2.08644 -0.00006 0.00283 0.00084 0.00367 -2.08277 D3 -0.99243 0.00002 0.00530 -0.00221 0.00309 -0.98934 D4 2.16148 -0.00005 0.00227 0.00163 0.00390 2.16538 D5 -3.11823 0.00002 0.00750 -0.00529 0.00221 -3.11602 D6 0.03568 -0.00006 0.00447 -0.00145 0.00302 0.03870 D7 -3.11819 -0.00008 0.00731 -0.01121 -0.00390 -3.12209 D8 -0.06789 -0.00001 -0.00411 -0.00227 -0.00638 -0.07428 D9 0.03574 -0.00015 0.00427 -0.00737 -0.00310 0.03265 D10 3.08604 -0.00009 -0.00715 0.00157 -0.00558 3.08046 D11 1.56808 -0.00015 -0.00281 -0.01336 -0.01617 1.55191 D12 -2.55440 0.00006 -0.00295 -0.01157 -0.01451 -2.56892 D13 -0.51153 0.00005 -0.00166 -0.01245 -0.01411 -0.52564 D14 -1.48429 -0.00020 0.00840 -0.02212 -0.01372 -1.49801 D15 0.67641 0.00001 0.00826 -0.02032 -0.01206 0.66435 D16 2.71928 -0.00000 0.00955 -0.02121 -0.01166 2.70762 D17 -2.94751 0.00005 -0.00345 -0.00881 -0.01225 -2.95976 D18 -0.83628 0.00022 -0.00257 -0.00903 -0.01160 -0.84788 D19 1.18939 -0.00028 -0.00386 -0.01166 -0.01552 1.17387 D20 1.16327 0.00009 -0.00353 -0.00913 -0.01266 1.15062 D21 -3.00869 0.00027 -0.00265 -0.00935 -0.01200 -3.02069 D22 -0.98301 -0.00024 -0.00395 -0.01197 -0.01592 -0.99893 D23 -0.89045 0.00002 -0.00387 -0.00820 -0.01206 -0.90252 D24 1.22077 0.00019 -0.00298 -0.00842 -0.01141 1.20936 D25 -3.03674 -0.00032 -0.00428 -0.01104 -0.01533 -3.05207 D26 2.71955 0.00012 0.00092 -0.00822 -0.00730 2.71225 D27 -0.47653 -0.00002 -0.00228 -0.00506 -0.00734 -0.48386 D28 -1.38564 0.00001 -0.00046 -0.00662 -0.00708 -1.39272 D29 1.70147 -0.00013 -0.00366 -0.00346 -0.00712 1.69435 D30 0.68404 0.00001 -0.00066 -0.00821 -0.00887 0.67517 D31 -2.51204 -0.00013 -0.00386 -0.00505 -0.00891 -2.52095 D32 -2.93652 -0.00030 -0.02487 -0.02386 -0.04872 -2.98523 D33 1.18283 0.00016 -0.02660 -0.01362 -0.04020 1.14263 D34 -0.85835 -0.00020 -0.03163 -0.01609 -0.04775 -0.90610 D35 1.26653 -0.00023 -0.02582 -0.02134 -0.04715 1.21938 D36 -0.89730 0.00022 -0.02755 -0.01110 -0.03864 -0.93594 D37 -2.93848 -0.00013 -0.03259 -0.01357 -0.04619 -2.98467 D38 -0.77728 -0.00025 -0.02593 -0.02247 -0.04839 -0.82567 D39 -2.94112 0.00020 -0.02766 -0.01223 -0.03988 -2.98100 D40 1.30089 -0.00015 -0.03270 -0.01470 -0.04742 1.25346 D41 0.44300 0.00019 0.12207 0.01780 0.13978 0.58278 D42 -2.74190 0.00092 0.14456 0.02436 0.16891 -2.57299 D43 2.60665 -0.00038 0.11704 0.01133 0.12841 2.73506 D44 -0.57824 0.00034 0.13953 0.01789 0.15754 -0.42071 D45 -1.66153 -0.00059 0.12918 0.00621 0.13533 -1.52620 D46 1.43676 0.00013 0.15167 0.01277 0.16446 1.60122 D47 -3.03266 -0.00080 -0.02161 0.00297 -0.01858 -3.05124 D48 0.02516 -0.00062 -0.04572 -0.01551 -0.06116 -0.03600 D49 0.06600 -0.00009 0.00075 0.00958 0.01026 0.07627 D50 3.12382 0.00009 -0.02336 -0.00889 -0.03231 3.09151 D51 -3.08820 0.00002 0.00039 -0.00172 -0.00134 -3.08953 D52 0.00052 -0.00014 -0.00288 0.00143 -0.00144 -0.00093 Item Value Threshold Converged? Maximum Force 0.002233 0.002500 YES RMS Force 0.000361 0.001667 YES Maximum Displacement 0.283332 0.010000 NO RMS Displacement 0.075559 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521034 0.000000 3 O 2.409090 1.225598 0.000000 4 N 2.444850 1.369066 2.273966 0.000000 5 C 3.815055 2.459775 2.785309 1.454261 0.000000 6 C 4.591521 3.301004 3.465525 2.490990 1.551829 7 C 5.996159 4.596111 4.475918 3.858470 2.588152 8 C 6.999646 5.715678 5.615193 5.019040 3.928255 9 O 7.122682 6.007430 6.109630 5.226278 4.346192 10 N 8.033361 6.693678 6.385470 6.142325 4.991533 11 C 4.837640 3.680248 4.147966 2.456808 1.520471 12 O 5.926348 4.684045 4.946094 3.575620 2.425321 13 O 4.775344 3.977464 4.768300 2.648494 2.396386 14 H 1.094583 2.140025 2.729665 3.148378 4.438131 15 H 1.094054 2.140878 2.712005 3.177482 4.452097 16 H 1.094411 2.203162 3.316169 2.561759 4.015521 17 H 2.585273 2.072609 3.172171 1.009733 2.126009 18 H 4.033051 2.549182 2.416441 2.057348 1.093100 19 H 4.204260 2.980378 2.976774 2.610186 2.135360 20 H 4.864651 3.805402 4.235043 2.813283 2.186369 21 H 6.107278 4.629644 4.225082 4.150445 2.890407 22 H 6.509715 5.110350 5.092599 4.181754 2.784307 23 H 8.829067 7.547258 7.267899 6.993359 5.898561 24 H 8.199702 6.784573 6.329721 6.317648 5.089919 25 H 5.686513 4.914288 5.666553 3.606130 3.223503 6 7 8 9 10 6 C 0.000000 7 C 1.532723 0.000000 8 C 2.528148 1.528858 0.000000 9 O 2.864245 2.421169 1.223591 0.000000 10 N 3.693783 2.442718 1.366167 2.268478 0.000000 11 C 2.520858 3.110560 4.415849 4.761416 5.500985 12 O 3.187026 3.203633 4.512124 5.026439 5.407769 13 O 3.285823 4.147781 5.242545 5.301037 6.459565 14 H 5.410732 6.729060 7.842867 8.063834 8.819753 15 H 4.929610 6.322707 7.157869 7.224980 8.132287 16 H 4.789751 6.273556 7.223979 7.197219 8.371091 17 H 2.995754 4.420033 5.455511 5.463395 6.683909 18 H 2.167536 2.763305 4.228494 4.893266 5.059055 19 H 1.094782 2.162970 2.849629 3.155342 3.852558 20 H 1.094929 2.156005 2.663104 2.517604 3.998286 21 H 2.174659 1.097399 2.175109 3.272625 2.547343 22 H 2.172553 1.097341 2.131924 2.899822 2.938014 23 H 4.520753 3.372077 2.048359 2.502580 1.010529 24 H 3.998141 2.610753 2.090120 3.180316 1.008707 25 H 4.038358 4.663491 5.707233 5.757003 6.879379 11 12 13 14 15 11 C 0.000000 12 O 1.210522 0.000000 13 O 1.357493 2.251704 0.000000 14 H 5.358949 6.359833 5.330533 0.000000 15 H 5.633417 6.727101 5.624055 1.763213 0.000000 16 H 4.791365 5.948620 4.424401 1.781152 1.782690 17 H 2.642462 3.844938 2.295712 3.344832 3.356087 18 H 2.122251 2.628999 3.225388 4.459838 4.657001 19 H 3.435924 4.169359 4.128294 5.064294 4.322962 20 H 2.745626 3.506632 3.097135 5.785039 5.181669 21 H 3.593309 3.562637 4.794432 6.725506 6.404923 22 H 2.732532 2.480389 3.796388 7.183549 6.979875 23 H 6.377118 6.291928 7.249989 9.660465 8.861677 24 H 5.601202 5.370778 6.703668 8.891440 8.339242 25 H 1.882342 2.283255 0.976381 6.176067 6.567301 16 17 18 19 20 16 H 0.000000 17 H 2.257146 0.000000 18 H 4.470847 2.937678 0.000000 19 H 4.558193 3.225825 2.509507 0.000000 20 H 4.833584 2.952865 3.074864 1.762537 0.000000 21 H 6.557189 4.893419 2.633585 2.466604 3.066496 22 H 6.690113 4.637760 2.988029 3.070126 2.574462 23 H 9.131994 7.474936 6.032502 4.625755 4.667430 24 H 8.630806 6.965710 4.945487 4.153549 4.518316 25 H 5.289166 3.240303 3.945467 4.969117 3.801359 21 22 23 24 25 21 H 0.000000 22 H 1.757847 0.000000 23 H 3.553897 3.812052 0.000000 24 H 2.312762 3.019340 1.737480 0.000000 25 H 5.331216 4.103546 7.640817 7.106260 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.859365 -1.472185 0.612665 2 6 0 2.597146 -1.124559 -0.161610 3 8 0 2.236637 -1.762384 -1.144108 4 7 0 1.900838 -0.041705 0.304141 5 6 0 0.662861 0.385866 -0.327897 6 6 0 -0.574056 -0.323724 0.284223 7 6 0 -1.871983 -0.106976 -0.501680 8 6 0 -3.082090 -0.641399 0.264767 9 8 0 -3.157587 -0.616225 1.485767 10 7 0 -4.087077 -1.136535 -0.517060 11 6 0 0.495417 1.895177 -0.251905 12 8 0 -0.169203 2.557293 -1.016919 13 8 0 1.124716 2.437009 0.821960 14 1 0 4.717058 -1.400369 -0.063587 15 1 0 3.793325 -2.512039 0.946277 16 1 0 4.036496 -0.828564 1.479908 17 1 0 2.193678 0.431476 1.146700 18 1 0 0.736811 0.116918 -1.384810 19 1 0 -0.333317 -1.391360 0.311524 20 1 0 -0.722596 0.001345 1.319180 21 1 0 -1.802529 -0.572905 -1.492826 22 1 0 -2.038813 0.963994 -0.672988 23 1 0 -4.943362 -1.429473 -0.067469 24 1 0 -4.049038 -1.121573 -1.524939 25 1 0 0.919501 3.391484 0.808486 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9969576 0.4226700 0.3426336 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2378326729 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414899528 A.U. after 13 cycles Convg = 0.3700D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000481253 RMS 0.000148937 Step number 29 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.03D-01 RLast= 4.02D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00110 0.00185 0.00271 0.00385 0.00561 Eigenvalues --- 0.01497 0.01808 0.02245 0.02452 0.03038 Eigenvalues --- 0.03183 0.03540 0.03895 0.04050 0.04400 Eigenvalues --- 0.04723 0.04824 0.05581 0.05660 0.06079 Eigenvalues --- 0.06983 0.07271 0.08073 0.08524 0.09434 Eigenvalues --- 0.12808 0.13104 0.15639 0.15859 0.15952 Eigenvalues --- 0.15981 0.16026 0.16121 0.16888 0.18294 Eigenvalues --- 0.18662 0.20304 0.21471 0.23528 0.24819 Eigenvalues --- 0.25242 0.25816 0.26135 0.26929 0.28163 Eigenvalues --- 0.29141 0.29181 0.34124 0.34329 0.34434 Eigenvalues --- 0.34507 0.34588 0.34617 0.34711 0.34945 Eigenvalues --- 0.36711 0.38499 0.39291 0.44064 0.55819 Eigenvalues --- 0.60945 0.61276 0.62993 0.65670 0.68854 Eigenvalues --- 0.74867 0.93135 0.95485 1.017801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.205 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.85498 0.15071 0.00071 -0.14584 0.04935 DIIS coeff's: 0.09009 Cosine: 0.585 > 0.500 Length: 1.609 GDIIS step was calculated using 6 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01560161 RMS(Int)= 0.00018486 Iteration 2 RMS(Cart)= 0.00028308 RMS(Int)= 0.00002106 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87434 -0.00006 -0.00006 -0.00009 -0.00014 2.87420 R2 2.06846 -0.00004 -0.00008 -0.00008 -0.00016 2.06830 R3 2.06746 0.00004 0.00006 0.00005 0.00011 2.06757 R4 2.06814 0.00000 0.00001 -0.00002 -0.00001 2.06813 R5 2.31604 -0.00007 0.00002 -0.00013 -0.00010 2.31594 R6 2.58716 -0.00014 0.00002 -0.00051 -0.00049 2.58667 R7 2.74816 -0.00001 0.00002 -0.00008 -0.00006 2.74810 R8 1.90812 -0.00021 -0.00008 -0.00040 -0.00048 1.90764 R9 2.93253 0.00011 0.00004 0.00050 0.00053 2.93307 R10 2.87327 -0.00002 0.00039 -0.00096 -0.00057 2.87271 R11 2.06566 -0.00003 -0.00017 0.00015 -0.00002 2.06564 R12 2.89643 -0.00047 -0.00023 -0.00147 -0.00170 2.89473 R13 2.06884 0.00011 0.00011 0.00011 0.00022 2.06906 R14 2.06912 -0.00000 0.00002 -0.00013 -0.00011 2.06901 R15 2.88912 -0.00003 -0.00001 -0.00001 -0.00002 2.88910 R16 2.07378 -0.00006 -0.00028 0.00032 0.00004 2.07382 R17 2.07367 -0.00001 0.00034 -0.00037 -0.00003 2.07364 R18 2.31225 -0.00030 0.00011 -0.00048 -0.00037 2.31188 R19 2.58168 0.00038 -0.00062 0.00140 0.00078 2.58246 R20 1.90962 -0.00017 -0.00009 -0.00033 -0.00042 1.90920 R21 1.90618 -0.00036 -0.00023 -0.00036 -0.00059 1.90559 R22 2.28756 -0.00008 0.00009 -0.00022 -0.00013 2.28742 R23 2.56529 0.00048 -0.00037 0.00172 0.00135 2.56664 R24 1.84509 -0.00034 -0.00008 -0.00064 -0.00072 1.84438 A1 1.89732 0.00002 0.00011 0.00040 0.00052 1.89784 A2 1.89901 0.00004 -0.00008 -0.00003 -0.00011 1.89891 A3 1.98590 -0.00002 -0.00030 0.00032 0.00002 1.98592 A4 1.87345 -0.00001 0.00013 -0.00020 -0.00007 1.87338 A5 1.90093 0.00001 0.00018 -0.00002 0.00016 1.90109 A6 1.90403 -0.00004 -0.00003 -0.00050 -0.00052 1.90350 A7 2.13321 0.00005 -0.00028 0.00056 0.00028 2.13350 A8 2.01490 -0.00008 -0.00048 0.00043 -0.00004 2.01486 A9 2.13499 0.00004 0.00074 -0.00099 -0.00023 2.13476 A10 2.11490 0.00020 0.00058 0.00056 0.00116 2.11606 A11 2.10252 -0.00011 -0.00037 -0.00030 -0.00065 2.10187 A12 2.06208 -0.00009 -0.00033 0.00003 -0.00027 2.06181 A13 1.95266 -0.00017 0.00001 -0.00093 -0.00092 1.95175 A14 1.94323 -0.00007 0.00082 -0.00091 -0.00009 1.94314 A15 1.86533 0.00011 -0.00085 0.00213 0.00128 1.86661 A16 1.92454 0.00022 -0.00023 0.00007 -0.00017 1.92437 A17 1.89949 -0.00006 0.00023 -0.00071 -0.00048 1.89901 A18 1.87550 -0.00003 -0.00001 0.00047 0.00046 1.87596 A19 1.99111 0.00046 0.00038 0.00171 0.00209 1.99321 A20 1.85510 -0.00013 -0.00009 -0.00088 -0.00096 1.85414 A21 1.92327 -0.00018 0.00041 -0.00067 -0.00025 1.92302 A22 1.91442 -0.00016 -0.00049 -0.00019 -0.00069 1.91373 A23 1.90477 -0.00007 -0.00041 0.00154 0.00113 1.90591 A24 1.87107 0.00005 0.00017 -0.00181 -0.00163 1.86945 A25 1.94312 -0.00044 -0.00011 -0.00121 -0.00130 1.94181 A26 1.92780 0.00007 0.00070 -0.00139 -0.00070 1.92710 A27 1.92496 0.00011 -0.00114 0.00331 0.00218 1.92714 A28 1.93313 0.00027 0.00064 -0.00012 0.00056 1.93370 A29 1.87453 0.00012 -0.00003 0.00057 0.00059 1.87512 A30 1.85772 -0.00011 -0.00024 -0.00104 -0.00125 1.85646 A31 2.14350 -0.00041 -0.00097 0.00034 -0.00055 2.14294 A32 2.00650 0.00048 0.00069 0.00020 0.00097 2.00748 A33 2.13310 -0.00007 -0.00001 -0.00055 -0.00048 2.13262 A34 2.06439 0.00000 0.00024 0.00001 0.00033 2.06472 A35 2.13968 0.00009 0.00019 0.00043 0.00070 2.14038 A36 2.07236 -0.00010 0.00001 -0.00094 -0.00085 2.07151 A37 2.17953 -0.00015 -0.00023 -0.00025 -0.00047 2.17906 A38 1.96568 0.00002 0.00072 -0.00123 -0.00050 1.96518 A39 2.13664 0.00012 -0.00058 0.00133 0.00075 2.13740 A40 1.85650 -0.00004 0.00041 -0.00110 -0.00069 1.85581 D1 1.04570 0.00002 0.00026 -0.00189 -0.00163 1.04407 D2 -2.08277 -0.00005 -0.00074 -0.00181 -0.00255 -2.08532 D3 -0.98934 0.00000 0.00009 -0.00187 -0.00177 -0.99112 D4 2.16538 -0.00006 -0.00091 -0.00178 -0.00269 2.16268 D5 -3.11602 0.00004 0.00037 -0.00142 -0.00104 -3.11706 D6 0.03870 -0.00003 -0.00063 -0.00133 -0.00196 0.03674 D7 -3.12209 -0.00001 0.00090 -0.00156 -0.00067 -3.12276 D8 -0.07428 0.00005 0.00014 0.00223 0.00237 -0.07191 D9 0.03265 -0.00008 -0.00011 -0.00149 -0.00159 0.03105 D10 3.08046 -0.00002 -0.00087 0.00231 0.00144 3.08190 D11 1.55191 -0.00006 0.00336 -0.00365 -0.00029 1.55162 D12 -2.56892 0.00004 0.00367 -0.00493 -0.00125 -2.57017 D13 -0.52564 0.00004 0.00360 -0.00358 0.00001 -0.52562 D14 -1.49801 -0.00012 0.00410 -0.00734 -0.00324 -1.50125 D15 0.66435 -0.00002 0.00442 -0.00862 -0.00420 0.66015 D16 2.70762 -0.00002 0.00435 -0.00728 -0.00293 2.70469 D17 -2.95976 0.00003 -0.00038 0.00278 0.00240 -2.95736 D18 -0.84788 0.00002 -0.00084 0.00298 0.00214 -0.84574 D19 1.17387 -0.00008 -0.00045 0.00002 -0.00043 1.17344 D20 1.15062 0.00008 -0.00128 0.00459 0.00330 1.15392 D21 -3.02069 0.00007 -0.00175 0.00478 0.00304 -3.01765 D22 -0.99893 -0.00003 -0.00135 0.00183 0.00047 -0.99846 D23 -0.90252 0.00003 -0.00127 0.00440 0.00312 -0.89939 D24 1.20936 0.00001 -0.00174 0.00459 0.00286 1.21223 D25 -3.05207 -0.00009 -0.00134 0.00164 0.00029 -3.05177 D26 2.71225 0.00011 0.00080 0.00473 0.00554 2.71779 D27 -0.48386 -0.00001 -0.00030 0.00161 0.00131 -0.48255 D28 -1.39272 -0.00001 0.00124 0.00293 0.00416 -1.38855 D29 1.69435 -0.00012 0.00014 -0.00020 -0.00006 1.69429 D30 0.67517 0.00003 0.00138 0.00238 0.00376 0.67893 D31 -2.52095 -0.00009 0.00028 -0.00074 -0.00046 -2.52141 D32 -2.98523 0.00003 0.00305 -0.00813 -0.00508 -2.99031 D33 1.14263 -0.00006 0.00173 -0.00613 -0.00438 1.13825 D34 -0.90610 -0.00003 0.00229 -0.00603 -0.00374 -0.90984 D35 1.21938 0.00000 0.00327 -0.00800 -0.00474 1.21465 D36 -0.93594 -0.00008 0.00194 -0.00600 -0.00404 -0.93998 D37 -2.98467 -0.00006 0.00251 -0.00590 -0.00340 -2.98807 D38 -0.82567 0.00007 0.00358 -0.00660 -0.00303 -0.82871 D39 -2.98100 -0.00001 0.00226 -0.00460 -0.00233 -2.98333 D40 1.25346 0.00001 0.00282 -0.00450 -0.00170 1.25176 D41 0.58278 0.00001 -0.01735 -0.01663 -0.03400 0.54878 D42 -2.57299 -0.00015 -0.02051 -0.01732 -0.03785 -2.61084 D43 2.73506 -0.00002 -0.01609 -0.01936 -0.03542 2.69964 D44 -0.42071 -0.00019 -0.01925 -0.02005 -0.03927 -0.45998 D45 -1.52620 0.00007 -0.01592 -0.02034 -0.03628 -1.56248 D46 1.60122 -0.00010 -0.01909 -0.02104 -0.04013 1.56108 D47 -3.05124 0.00006 0.00020 -0.00003 0.00018 -3.05106 D48 -0.03600 -0.00001 0.00663 -0.00475 0.00188 -0.03412 D49 0.07627 -0.00010 -0.00293 -0.00071 -0.00364 0.07263 D50 3.09151 -0.00018 0.00350 -0.00543 -0.00195 3.08956 D51 -3.08953 0.00002 0.00062 0.00054 0.00116 -3.08838 D52 -0.00093 -0.00010 -0.00044 -0.00255 -0.00299 -0.00392 Item Value Threshold Converged? Maximum Force 0.000481 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.080697 0.010000 NO RMS Displacement 0.015607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520959 0.000000 3 O 2.409163 1.225543 0.000000 4 N 2.444540 1.368809 2.273546 0.000000 5 C 3.815202 2.460330 2.786111 1.454230 0.000000 6 C 4.591089 3.300818 3.465138 2.490432 1.552112 7 C 5.995135 4.595500 4.474905 3.858206 2.589395 8 C 6.994183 5.711078 5.609350 5.016507 3.928623 9 O 7.096520 5.984270 6.083160 5.211874 4.340599 10 N 8.049293 6.708950 6.403304 6.151997 4.998481 11 C 4.836892 3.680442 4.149171 2.456457 1.520170 12 O 5.927315 4.685778 4.949285 3.575940 2.424693 13 O 4.772456 3.976147 4.768127 2.647365 2.396315 14 H 1.094497 2.140276 2.729661 3.149242 4.439279 15 H 1.094111 2.140776 2.712660 3.176258 4.451781 16 H 1.094407 2.203110 3.316194 2.561491 4.015251 17 H 2.584139 2.071791 3.171349 1.009477 2.125610 18 H 4.035091 2.551529 2.419444 2.058260 1.093089 19 H 4.201937 2.978268 2.974681 2.607669 2.134954 20 H 4.862881 3.804178 4.233675 2.812156 2.186389 21 H 6.105001 4.627500 4.222727 4.148222 2.889375 22 H 6.513413 5.114403 5.096059 4.186245 2.789549 23 H 8.840886 7.558705 7.281688 7.000066 5.903652 24 H 8.231201 6.814457 6.365962 6.335969 5.101639 25 H 5.683666 4.913040 5.666636 3.604829 3.222776 6 7 8 9 10 6 C 0.000000 7 C 1.531825 0.000000 8 C 2.526275 1.528847 0.000000 9 O 2.852089 2.420632 1.223394 0.000000 10 N 3.702449 2.443802 1.366579 2.268378 0.000000 11 C 2.520700 3.114056 4.420540 4.771374 5.499941 12 O 3.184549 3.205103 4.515575 5.040882 5.398537 13 O 3.285743 4.151449 5.247589 5.312155 6.458313 14 H 5.410891 6.728962 7.838194 8.039477 8.835907 15 H 4.928164 6.320225 7.149570 7.190854 8.150374 16 H 4.789612 6.272926 7.219945 7.175417 8.384881 17 H 2.996127 4.420639 5.454879 5.453591 6.692325 18 H 2.167420 2.763596 4.227595 4.885328 5.067084 19 H 1.094897 2.161761 2.844716 3.127910 3.871069 20 H 1.094871 2.156007 2.663049 2.510575 4.003666 21 H 2.173374 1.097420 2.175521 3.267840 2.557570 22 H 2.173335 1.097324 2.132347 2.913193 2.921747 23 H 4.526707 3.372838 2.048745 2.502511 1.010304 24 H 4.012902 2.612864 2.090625 3.180186 1.008393 25 H 4.037268 4.666859 5.713007 5.774301 6.873285 11 12 13 14 15 11 C 0.000000 12 O 1.210452 0.000000 13 O 1.358209 2.252746 0.000000 14 H 5.360154 6.363564 5.330002 0.000000 15 H 5.631901 6.727142 5.619822 1.763144 0.000000 16 H 4.789401 5.947863 4.420047 1.781180 1.782402 17 H 2.640582 3.843363 2.292498 3.344729 3.354072 18 H 2.122326 2.629610 3.225867 4.462735 4.659279 19 H 3.435194 4.167620 4.126559 5.062112 4.319832 20 H 2.745053 3.503172 3.096446 5.784102 5.178179 21 H 3.594441 3.563062 4.795832 6.723666 6.402181 22 H 2.741104 2.485935 3.805434 7.188915 6.981627 23 H 6.376004 6.284022 7.248109 9.672693 8.874968 24 H 5.596489 5.352831 6.698440 8.923437 8.376418 25 H 1.882224 2.283938 0.976001 6.175991 6.562951 16 17 18 19 20 16 H 0.000000 17 H 2.256068 0.000000 18 H 4.472060 2.937684 0.000000 19 H 4.556431 3.224432 2.509767 0.000000 20 H 4.832295 2.953013 3.074618 1.761526 0.000000 21 H 6.555148 4.891901 2.631432 2.465995 3.066167 22 H 6.693944 4.642743 2.991920 3.070482 2.575639 23 H 9.142005 7.480698 6.038832 4.639591 4.670507 24 H 8.657120 6.980182 4.960696 4.185951 4.526308 25 H 5.284547 3.236856 3.945516 4.966772 3.799446 21 22 23 24 25 21 H 0.000000 22 H 1.757027 0.000000 23 H 3.562651 3.798950 0.000000 24 H 2.331619 2.993161 1.736580 0.000000 25 H 5.332620 4.112127 7.634794 7.092368 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.857790 -1.475757 0.603708 2 6 0 2.595750 -1.124326 -0.168994 3 8 0 2.233868 -1.758505 -1.153277 4 7 0 1.900445 -0.042961 0.300940 5 6 0 0.662985 0.389665 -0.328595 6 6 0 -0.574235 -0.321934 0.281296 7 6 0 -1.872869 -0.104793 -0.501576 8 6 0 -3.079102 -0.649643 0.263615 9 8 0 -3.136827 -0.664416 1.485556 10 7 0 -4.104018 -1.101706 -0.519152 11 6 0 0.497378 1.898404 -0.243754 12 8 0 -0.170925 2.564626 -1.001852 13 8 0 1.129220 2.433030 0.833132 14 1 0 4.715395 -1.404669 -0.072594 15 1 0 3.789751 -2.516056 0.935711 16 1 0 4.036565 -0.834339 1.472241 17 1 0 2.195407 0.427495 1.143978 18 1 0 0.734835 0.126163 -1.387013 19 1 0 -0.332611 -1.389579 0.304737 20 1 0 -0.721012 -0.002022 1.318048 21 1 0 -1.802033 -0.564455 -1.495570 22 1 0 -2.045210 0.966107 -0.667687 23 1 0 -4.957294 -1.398361 -0.066792 24 1 0 -4.081819 -1.052401 -1.526095 25 1 0 0.924159 3.387218 0.825852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9967757 0.4227485 0.3426419 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2599029876 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414910994 A.U. after 11 cycles Convg = 0.5523D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000239229 RMS 0.000054035 Step number 30 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.57D-01 RLast= 9.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00102 0.00185 0.00250 0.00386 0.00500 Eigenvalues --- 0.01484 0.01826 0.02190 0.02411 0.03001 Eigenvalues --- 0.03209 0.03517 0.03884 0.04107 0.04556 Eigenvalues --- 0.04758 0.04801 0.05598 0.05618 0.06146 Eigenvalues --- 0.06987 0.07288 0.08072 0.08502 0.09452 Eigenvalues --- 0.12959 0.13625 0.15626 0.15875 0.15954 Eigenvalues --- 0.16015 0.16098 0.16187 0.16912 0.18268 Eigenvalues --- 0.18655 0.20794 0.21777 0.23558 0.24749 Eigenvalues --- 0.25172 0.25839 0.26039 0.27554 0.28308 Eigenvalues --- 0.29056 0.30135 0.34124 0.34339 0.34494 Eigenvalues --- 0.34509 0.34588 0.34615 0.34705 0.35047 Eigenvalues --- 0.36889 0.38508 0.39301 0.44006 0.55545 Eigenvalues --- 0.60941 0.61279 0.62973 0.65526 0.68859 Eigenvalues --- 0.74912 0.93114 0.95640 1.016961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.371 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.14225 -0.06803 -0.02057 -0.00525 -0.04840 Cosine: 0.697 > 0.500 Length: 1.614 GDIIS step was calculated using 5 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.01318012 RMS(Int)= 0.00010745 Iteration 2 RMS(Cart)= 0.00016707 RMS(Int)= 0.00000985 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000985 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87420 -0.00002 -0.00017 0.00004 -0.00014 2.87406 R2 2.06830 0.00000 0.00005 -0.00003 0.00002 2.06832 R3 2.06757 0.00002 -0.00003 0.00007 0.00005 2.06761 R4 2.06813 0.00001 -0.00000 0.00004 0.00004 2.06817 R5 2.31594 0.00007 0.00004 0.00007 0.00011 2.31605 R6 2.58667 0.00004 0.00003 -0.00004 -0.00001 2.58667 R7 2.74810 -0.00005 0.00011 0.00000 0.00011 2.74821 R8 1.90764 0.00001 0.00001 -0.00003 -0.00002 1.90762 R9 2.93307 -0.00001 -0.00002 -0.00001 -0.00003 2.93304 R10 2.87271 0.00010 -0.00018 0.00039 0.00021 2.87292 R11 2.06564 -0.00001 0.00005 -0.00004 0.00002 2.06566 R12 2.89473 -0.00019 -0.00054 -0.00096 -0.00151 2.89322 R13 2.06906 0.00003 -0.00012 0.00013 0.00001 2.06907 R14 2.06901 -0.00001 -0.00007 -0.00004 -0.00011 2.06890 R15 2.88910 0.00005 0.00017 0.00015 0.00033 2.88943 R16 2.07382 -0.00000 0.00011 0.00004 0.00014 2.07397 R17 2.07364 0.00008 0.00021 0.00017 0.00039 2.07403 R18 2.31188 -0.00002 -0.00011 -0.00006 -0.00017 2.31171 R19 2.58246 0.00001 0.00024 0.00028 0.00052 2.58298 R20 1.90920 -0.00001 -0.00003 -0.00001 -0.00004 1.90916 R21 1.90559 -0.00003 0.00004 -0.00006 -0.00002 1.90557 R22 2.28742 -0.00008 0.00001 -0.00004 -0.00003 2.28739 R23 2.56664 0.00003 0.00028 -0.00017 0.00011 2.56675 R24 1.84438 0.00002 0.00004 -0.00002 0.00002 1.84440 A1 1.89784 -0.00003 -0.00022 -0.00001 -0.00023 1.89760 A2 1.89891 0.00003 0.00023 0.00010 0.00033 1.89924 A3 1.98592 -0.00002 0.00011 -0.00010 0.00001 1.98594 A4 1.87338 -0.00000 -0.00010 0.00001 -0.00008 1.87330 A5 1.90109 0.00002 -0.00012 0.00017 0.00005 1.90113 A6 1.90350 -0.00001 0.00008 -0.00016 -0.00008 1.90342 A7 2.13350 -0.00003 0.00003 -0.00005 -0.00002 2.13348 A8 2.01486 -0.00009 0.00011 -0.00034 -0.00024 2.01462 A9 2.13476 0.00011 -0.00014 0.00041 0.00027 2.13503 A10 2.11606 -0.00001 -0.00014 0.00016 0.00001 2.11608 A11 2.10187 0.00005 0.00018 0.00028 0.00045 2.10232 A12 2.06181 -0.00003 0.00015 -0.00022 -0.00009 2.06172 A13 1.95175 -0.00006 0.00014 -0.00052 -0.00038 1.95137 A14 1.94314 0.00005 -0.00026 0.00047 0.00021 1.94335 A15 1.86661 -0.00002 0.00009 -0.00019 -0.00011 1.86651 A16 1.92437 0.00003 0.00004 0.00053 0.00058 1.92495 A17 1.89901 0.00001 -0.00003 -0.00013 -0.00017 1.89884 A18 1.87596 -0.00002 0.00002 -0.00018 -0.00016 1.87580 A19 1.99321 0.00002 -0.00040 0.00052 0.00012 1.99333 A20 1.85414 0.00002 0.00005 0.00005 0.00010 1.85423 A21 1.92302 -0.00005 0.00035 -0.00069 -0.00035 1.92267 A22 1.91373 -0.00004 0.00009 -0.00045 -0.00036 1.91337 A23 1.90591 0.00004 0.00027 0.00077 0.00104 1.90694 A24 1.86945 0.00000 -0.00037 -0.00026 -0.00064 1.86881 A25 1.94181 0.00009 0.00138 0.00030 0.00167 1.94348 A26 1.92710 0.00007 0.00007 0.00062 0.00070 1.92780 A27 1.92714 -0.00013 0.00065 -0.00068 -0.00004 1.92710 A28 1.93370 -0.00009 -0.00139 -0.00021 -0.00161 1.93209 A29 1.87512 0.00005 0.00008 0.00041 0.00047 1.87559 A30 1.85646 -0.00000 -0.00084 -0.00049 -0.00134 1.85512 A31 2.14294 0.00005 0.00100 0.00017 0.00114 2.14408 A32 2.00748 -0.00004 -0.00087 0.00002 -0.00088 2.00660 A33 2.13262 -0.00002 -0.00009 -0.00019 -0.00030 2.13232 A34 2.06472 -0.00005 0.00020 -0.00046 -0.00030 2.06442 A35 2.14038 0.00000 -0.00001 0.00011 0.00006 2.14044 A36 2.07151 0.00004 0.00024 -0.00009 0.00011 2.07162 A37 2.17906 -0.00002 0.00032 -0.00045 -0.00013 2.17893 A38 1.96518 0.00024 -0.00020 0.00118 0.00098 1.96616 A39 2.13740 -0.00022 -0.00011 -0.00067 -0.00078 2.13662 A40 1.85581 0.00010 -0.00018 0.00061 0.00043 1.85624 D1 1.04407 0.00001 -0.00112 -0.00034 -0.00146 1.04260 D2 -2.08532 -0.00004 -0.00075 -0.00234 -0.00309 -2.08841 D3 -0.99112 0.00001 -0.00101 -0.00041 -0.00142 -0.99253 D4 2.16268 -0.00004 -0.00064 -0.00240 -0.00305 2.15964 D5 -3.11706 0.00001 -0.00136 -0.00020 -0.00156 -3.11862 D6 0.03674 -0.00004 -0.00099 -0.00220 -0.00319 0.03355 D7 -3.12276 -0.00000 -0.00141 -0.00015 -0.00156 -3.12432 D8 -0.07191 0.00005 0.00073 0.00275 0.00348 -0.06843 D9 0.03105 -0.00005 -0.00104 -0.00215 -0.00319 0.02786 D10 3.08190 -0.00000 0.00110 0.00076 0.00185 3.08375 D11 1.55162 -0.00001 0.00016 -0.00264 -0.00247 1.54915 D12 -2.57017 0.00002 0.00013 -0.00197 -0.00184 -2.57201 D13 -0.52562 0.00002 0.00007 -0.00206 -0.00199 -0.52761 D14 -1.50125 -0.00006 -0.00193 -0.00550 -0.00743 -1.50868 D15 0.66015 -0.00003 -0.00196 -0.00484 -0.00680 0.65335 D16 2.70469 -0.00003 -0.00202 -0.00492 -0.00694 2.69775 D17 -2.95736 0.00004 0.00008 -0.00191 -0.00183 -2.95919 D18 -0.84574 0.00002 -0.00001 -0.00213 -0.00214 -0.84789 D19 1.17344 0.00001 -0.00025 -0.00276 -0.00301 1.17043 D20 1.15392 -0.00001 0.00028 -0.00254 -0.00226 1.15166 D21 -3.01765 -0.00003 0.00019 -0.00276 -0.00257 -3.02022 D22 -0.99846 -0.00004 -0.00005 -0.00339 -0.00344 -1.00191 D23 -0.89939 -0.00001 0.00025 -0.00254 -0.00229 -0.90168 D24 1.21223 -0.00003 0.00016 -0.00277 -0.00261 1.20962 D25 -3.05177 -0.00004 -0.00008 -0.00340 -0.00348 -3.05525 D26 2.71779 -0.00003 -0.00035 -0.00134 -0.00169 2.71610 D27 -0.48255 0.00002 -0.00014 -0.00027 -0.00041 -0.48296 D28 -1.38855 -0.00005 -0.00032 -0.00128 -0.00160 -1.39016 D29 1.69429 0.00000 -0.00011 -0.00021 -0.00032 1.69397 D30 0.67893 -0.00003 -0.00033 -0.00125 -0.00158 0.67735 D31 -2.52141 0.00002 -0.00012 -0.00018 -0.00030 -2.52170 D32 -2.99031 -0.00001 0.00198 -0.00246 -0.00048 -2.99079 D33 1.13825 -0.00001 0.00275 -0.00284 -0.00009 1.13815 D34 -0.90984 0.00003 0.00335 -0.00220 0.00115 -0.90869 D35 1.21465 -0.00002 0.00211 -0.00253 -0.00042 1.21422 D36 -0.93998 -0.00002 0.00288 -0.00291 -0.00004 -0.94002 D37 -2.98807 0.00002 0.00348 -0.00227 0.00121 -2.98686 D38 -0.82871 -0.00003 0.00235 -0.00240 -0.00005 -0.82875 D39 -2.98333 -0.00003 0.00312 -0.00278 0.00034 -2.98299 D40 1.25176 0.00001 0.00372 -0.00214 0.00159 1.25335 D41 0.54878 -0.00006 -0.02257 -0.00173 -0.02428 0.52450 D42 -2.61084 -0.00009 -0.02540 -0.00147 -0.02687 -2.63771 D43 2.69964 0.00004 -0.02247 -0.00087 -0.02335 2.67629 D44 -0.45998 0.00001 -0.02530 -0.00061 -0.02594 -0.48592 D45 -1.56248 0.00001 -0.02421 -0.00134 -0.02554 -1.58802 D46 1.56108 -0.00002 -0.02703 -0.00108 -0.02812 1.53296 D47 -3.05106 0.00002 0.00263 0.00036 0.00297 -3.04809 D48 -0.03412 -0.00003 0.00552 -0.00384 0.00167 -0.03245 D49 0.07263 -0.00001 -0.00021 0.00062 0.00042 0.07304 D50 3.08956 -0.00006 0.00268 -0.00358 -0.00088 3.08868 D51 -3.08838 -0.00005 -0.00011 -0.00148 -0.00159 -3.08996 D52 -0.00392 0.00001 0.00012 -0.00043 -0.00032 -0.00424 Item Value Threshold Converged? Maximum Force 0.000239 0.002500 YES RMS Force 0.000054 0.001667 YES Maximum Displacement 0.065725 0.010000 NO RMS Displacement 0.013174 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520887 0.000000 3 O 2.409133 1.225599 0.000000 4 N 2.444291 1.368806 2.273763 0.000000 5 C 3.815074 2.460386 2.786436 1.454288 0.000000 6 C 4.590420 3.299239 3.461469 2.490147 1.552096 7 C 5.994597 4.594514 4.472877 3.857513 2.588811 8 C 6.994679 5.710499 5.606094 5.017157 3.929293 9 O 7.085771 5.973384 6.066996 5.207596 4.340283 10 N 8.064461 6.721595 6.416204 6.159826 5.001659 11 C 4.836930 3.681179 4.151061 2.456777 1.520283 12 O 5.926784 4.686077 4.951050 3.575905 2.424700 13 O 4.774009 3.978307 4.771128 2.649095 2.397236 14 H 1.094507 2.140047 2.728913 3.149984 4.439492 15 H 1.094135 2.140973 2.713390 3.175250 4.451529 16 H 1.094427 2.203069 3.316217 2.561102 4.014986 17 H 2.584115 2.072040 3.171717 1.009469 2.125601 18 H 4.034951 2.551970 2.421333 2.058238 1.093099 19 H 4.202178 2.976508 2.968395 2.608239 2.135021 20 H 4.859469 3.800172 4.227723 2.810113 2.186080 21 H 6.106550 4.628516 4.223064 4.148878 2.889368 22 H 6.512307 5.113411 5.095257 4.184972 2.788501 23 H 8.856037 7.570858 7.293628 7.007539 5.906529 24 H 8.254103 6.834548 6.389707 6.346854 5.105385 25 H 5.684872 4.914941 5.669612 3.606311 3.223686 6 7 8 9 10 6 C 0.000000 7 C 1.531028 0.000000 8 C 2.527197 1.529020 0.000000 9 O 2.848697 2.421449 1.223302 0.000000 10 N 3.709092 2.443499 1.366855 2.268355 0.000000 11 C 2.521285 3.113062 4.421166 4.779790 5.493288 12 O 3.185849 3.205350 4.517276 5.054643 5.386716 13 O 3.286930 4.150163 5.248261 5.321609 6.451548 14 H 5.409782 6.727807 7.837661 8.028710 8.849030 15 H 4.926653 6.319660 7.149347 7.174871 8.169505 16 H 4.790920 6.273495 7.222971 7.170226 8.399833 17 H 2.998920 4.421612 5.458750 5.455466 6.701009 18 H 2.167289 2.763998 4.228353 4.883554 5.071837 19 H 1.094903 2.160799 2.845343 3.115965 3.886609 20 H 1.094814 2.156027 2.665322 2.511676 4.008617 21 H 2.173238 1.097497 2.174573 3.264194 2.561156 22 H 2.172754 1.097528 2.132999 2.923923 2.909366 23 H 4.532667 3.372464 2.048797 2.502157 1.010283 24 H 4.021483 2.612190 2.090902 3.180186 1.008384 25 H 4.039141 4.666147 5.714522 5.788845 6.862623 11 12 13 14 15 11 C 0.000000 12 O 1.210435 0.000000 13 O 1.358267 2.252301 0.000000 14 H 5.361824 6.364193 5.334348 0.000000 15 H 5.631260 6.726542 5.619553 1.763118 0.000000 16 H 4.788216 5.945911 4.420195 1.781235 1.782386 17 H 2.638891 3.841304 2.291862 3.345522 3.353339 18 H 2.122308 2.629044 3.226557 4.462029 4.660415 19 H 3.435831 4.168176 4.128849 5.060536 4.319663 20 H 2.746963 3.506965 3.098444 5.781263 5.172304 21 H 3.592993 3.561330 4.794670 6.723786 6.405004 22 H 2.739123 2.485777 3.802466 7.187940 6.980405 23 H 6.369518 6.272841 7.241201 9.685821 8.894005 24 H 5.584152 5.331098 6.685689 8.944209 8.406310 25 H 1.882573 2.283619 0.976012 6.180071 6.562469 16 17 18 19 20 16 H 0.000000 17 H 2.255857 0.000000 18 H 4.471103 2.936692 0.000000 19 H 4.560051 3.229574 2.508650 0.000000 20 H 4.831509 2.954956 3.074405 1.761069 0.000000 21 H 6.557313 4.893644 2.632201 2.465608 3.066477 22 H 6.692988 4.641850 2.992258 3.069799 2.576451 23 H 9.157390 7.489538 6.043216 4.654142 4.675063 24 H 8.677146 6.989575 4.967765 4.208209 4.531024 25 H 5.284121 3.235907 3.945866 4.969424 3.803234 21 22 23 24 25 21 H 0.000000 22 H 1.756369 0.000000 23 H 3.565508 3.788239 0.000000 24 H 2.339733 2.972644 1.736608 0.000000 25 H 5.331229 4.109722 7.624049 7.072687 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.861467 -1.472526 0.595433 2 6 0 2.597230 -1.121824 -0.173860 3 8 0 2.233082 -1.756250 -1.157217 4 7 0 1.901727 -0.042027 0.299368 5 6 0 0.663152 0.391178 -0.327702 6 6 0 -0.572149 -0.325569 0.280004 7 6 0 -1.871725 -0.105810 -0.499005 8 6 0 -3.077506 -0.656658 0.262940 9 8 0 -3.126030 -0.702615 1.484415 10 7 0 -4.115126 -1.073935 -0.522883 11 6 0 0.495048 1.899419 -0.237096 12 8 0 -0.173561 2.567419 -0.993331 13 8 0 1.125872 2.432242 0.841353 14 1 0 4.716896 -1.402343 -0.083728 15 1 0 3.794586 -2.512417 0.929024 16 1 0 4.043032 -0.830020 1.462606 17 1 0 2.199555 0.429684 1.140685 18 1 0 0.734858 0.131948 -1.387195 19 1 0 -0.329319 -1.393076 0.296597 20 1 0 -0.716663 -0.012581 1.319124 21 1 0 -1.802616 -0.559329 -1.496022 22 1 0 -2.045202 0.965948 -0.659655 23 1 0 -4.968862 -1.369964 -0.071029 24 1 0 -4.100622 -0.998055 -1.528303 25 1 0 0.920147 3.386313 0.836459 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9973894 0.4225519 0.3425213 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2221372273 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (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) = -684.414911804 A.U. after 11 cycles Convg = 0.3692D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000135882 RMS 0.000028724 Step number 31 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.21D-01 RLast= 6.57D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00088 0.00190 0.00240 0.00381 0.00456 Eigenvalues --- 0.01450 0.01841 0.02153 0.02371 0.03024 Eigenvalues --- 0.03237 0.03583 0.03880 0.04131 0.04549 Eigenvalues --- 0.04764 0.04835 0.05596 0.05684 0.06135 Eigenvalues --- 0.06998 0.07287 0.08071 0.08503 0.09471 Eigenvalues --- 0.12951 0.13555 0.15653 0.15877 0.15954 Eigenvalues --- 0.16016 0.16144 0.16172 0.16913 0.18386 Eigenvalues --- 0.18650 0.20862 0.21774 0.23552 0.24837 Eigenvalues --- 0.25192 0.25878 0.26078 0.27618 0.28918 Eigenvalues --- 0.29497 0.30349 0.34124 0.34345 0.34501 Eigenvalues --- 0.34509 0.34587 0.34600 0.34700 0.35025 Eigenvalues --- 0.37019 0.38508 0.39434 0.43990 0.56166 Eigenvalues --- 0.60937 0.61287 0.62957 0.65970 0.69774 Eigenvalues --- 0.75090 0.93277 0.95710 1.017621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.437 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.04840 0.02443 0.00060 -0.06877 0.02207 DIIS coeff's: -0.02673 -0.00001 Cosine: 0.593 > 0.500 Length: 1.426 GDIIS step was calculated using 7 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00325673 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87406 0.00003 -0.00007 0.00010 0.00003 2.87409 R2 2.06832 -0.00000 0.00001 -0.00002 -0.00001 2.06830 R3 2.06761 0.00000 0.00000 0.00002 0.00002 2.06764 R4 2.06817 -0.00000 0.00000 0.00000 0.00000 2.06817 R5 2.31605 -0.00004 -0.00000 0.00001 0.00001 2.31605 R6 2.58667 -0.00003 -0.00001 -0.00012 -0.00013 2.58654 R7 2.74821 -0.00004 0.00004 -0.00004 0.00001 2.74821 R8 1.90762 0.00001 -0.00003 -0.00001 -0.00004 1.90758 R9 2.93304 -0.00001 -0.00000 0.00003 0.00003 2.93307 R10 2.87292 -0.00007 -0.00006 -0.00014 -0.00020 2.87272 R11 2.06566 0.00001 0.00002 0.00003 0.00005 2.06571 R12 2.89322 0.00010 -0.00008 0.00006 -0.00001 2.89321 R13 2.06907 0.00001 -0.00002 0.00003 0.00001 2.06908 R14 2.06890 0.00002 0.00001 0.00001 0.00002 2.06892 R15 2.88943 -0.00005 -0.00003 -0.00000 -0.00004 2.88939 R16 2.07397 -0.00001 0.00006 -0.00007 -0.00001 2.07396 R17 2.07403 0.00001 -0.00009 0.00015 0.00006 2.07408 R18 2.31171 0.00003 -0.00013 0.00005 -0.00007 2.31163 R19 2.58298 -0.00014 0.00033 -0.00022 0.00011 2.58309 R20 1.90916 -0.00001 -0.00003 -0.00000 -0.00003 1.90912 R21 1.90557 0.00000 -0.00002 -0.00001 -0.00003 1.90554 R22 2.28739 0.00002 -0.00003 0.00003 -0.00000 2.28739 R23 2.56675 -0.00003 0.00013 -0.00004 0.00009 2.56684 R24 1.84440 -0.00001 -0.00003 -0.00002 -0.00005 1.84434 A1 1.89760 0.00001 -0.00005 0.00023 0.00017 1.89778 A2 1.89924 -0.00002 0.00010 -0.00020 -0.00010 1.89914 A3 1.98594 -0.00001 0.00006 -0.00016 -0.00010 1.98584 A4 1.87330 0.00000 -0.00005 0.00006 0.00001 1.87331 A5 1.90113 0.00001 -0.00004 0.00015 0.00011 1.90125 A6 1.90342 0.00000 -0.00001 -0.00007 -0.00009 1.90334 A7 2.13348 0.00001 0.00008 -0.00003 0.00005 2.13353 A8 2.01462 0.00002 0.00004 -0.00001 0.00003 2.01465 A9 2.13503 -0.00003 -0.00012 0.00004 -0.00008 2.13495 A10 2.11608 -0.00005 -0.00002 -0.00007 -0.00009 2.11599 A11 2.10232 0.00003 0.00003 0.00023 0.00026 2.10258 A12 2.06172 0.00002 0.00004 -0.00000 0.00003 2.06175 A13 1.95137 -0.00001 -0.00007 -0.00017 -0.00024 1.95113 A14 1.94335 -0.00003 -0.00009 -0.00009 -0.00019 1.94317 A15 1.86651 0.00002 0.00014 0.00037 0.00051 1.86701 A16 1.92495 0.00004 0.00014 0.00010 0.00024 1.92519 A17 1.89884 -0.00000 -0.00013 0.00006 -0.00007 1.89878 A18 1.87580 -0.00001 0.00001 -0.00027 -0.00025 1.87554 A19 1.99333 0.00002 0.00005 0.00024 0.00029 1.99361 A20 1.85423 -0.00002 -0.00009 -0.00020 -0.00029 1.85394 A21 1.92267 -0.00002 -0.00007 -0.00028 -0.00036 1.92231 A22 1.91337 0.00001 0.00004 -0.00000 0.00004 1.91340 A23 1.90694 0.00001 0.00029 0.00011 0.00040 1.90734 A24 1.86881 0.00000 -0.00024 0.00012 -0.00011 1.86870 A25 1.94348 -0.00002 -0.00020 0.00020 -0.00001 1.94347 A26 1.92780 0.00003 -0.00021 0.00038 0.00017 1.92796 A27 1.92710 -0.00000 0.00054 -0.00041 0.00013 1.92723 A28 1.93209 -0.00003 -0.00023 -0.00021 -0.00045 1.93164 A29 1.87559 0.00002 0.00017 0.00015 0.00031 1.87590 A30 1.85512 -0.00000 -0.00002 -0.00014 -0.00016 1.85496 A31 2.14408 -0.00000 0.00014 -0.00007 0.00005 2.14413 A32 2.00660 -0.00004 -0.00012 0.00005 -0.00008 2.00651 A33 2.13232 0.00004 0.00005 0.00003 0.00006 2.13237 A34 2.06442 -0.00002 0.00001 -0.00029 -0.00032 2.06410 A35 2.14044 -0.00001 0.00004 -0.00018 -0.00018 2.14026 A36 2.07162 0.00003 -0.00009 0.00008 -0.00005 2.07157 A37 2.17893 0.00002 -0.00000 -0.00006 -0.00006 2.17887 A38 1.96616 -0.00007 -0.00006 -0.00001 -0.00007 1.96608 A39 2.13662 0.00005 0.00006 0.00008 0.00014 2.13675 A40 1.85624 -0.00001 -0.00006 0.00006 -0.00000 1.85624 D1 1.04260 -0.00002 -0.00021 -0.00144 -0.00165 1.04096 D2 -2.08841 -0.00002 -0.00025 -0.00128 -0.00153 -2.08995 D3 -0.99253 -0.00002 -0.00018 -0.00152 -0.00170 -0.99423 D4 2.15964 -0.00002 -0.00022 -0.00137 -0.00158 2.15805 D5 -3.11862 -0.00001 -0.00027 -0.00118 -0.00145 -3.12007 D6 0.03355 -0.00001 -0.00030 -0.00103 -0.00133 0.03222 D7 -3.12432 -0.00000 -0.00051 -0.00019 -0.00070 -3.12501 D8 -0.06843 0.00003 0.00009 0.00211 0.00220 -0.06623 D9 0.02786 0.00000 -0.00055 -0.00004 -0.00058 0.02728 D10 3.08375 0.00004 0.00005 0.00226 0.00231 3.08606 D11 1.54915 0.00001 -0.00073 -0.00199 -0.00272 1.54643 D12 -2.57201 0.00002 -0.00067 -0.00205 -0.00272 -2.57473 D13 -0.52761 0.00000 -0.00062 -0.00220 -0.00283 -0.53044 D14 -1.50868 -0.00003 -0.00131 -0.00425 -0.00556 -1.51424 D15 0.65335 -0.00001 -0.00125 -0.00431 -0.00556 0.64779 D16 2.69775 -0.00003 -0.00120 -0.00446 -0.00567 2.69208 D17 -2.95919 -0.00002 -0.00068 -0.00015 -0.00083 -2.96001 D18 -0.84789 -0.00001 -0.00066 -0.00015 -0.00081 -0.84870 D19 1.17043 -0.00002 -0.00103 -0.00025 -0.00128 1.16915 D20 1.15166 0.00001 -0.00061 0.00002 -0.00059 1.15107 D21 -3.02022 0.00002 -0.00060 0.00002 -0.00058 -3.02080 D22 -1.00191 0.00000 -0.00097 -0.00008 -0.00105 -1.00296 D23 -0.90168 0.00000 -0.00063 0.00024 -0.00038 -0.90207 D24 1.20962 0.00001 -0.00062 0.00025 -0.00037 1.20925 D25 -3.05525 -0.00000 -0.00099 0.00014 -0.00084 -3.05609 D26 2.71610 0.00000 -0.00048 0.00243 0.00195 2.71805 D27 -0.48296 0.00001 -0.00049 0.00252 0.00203 -0.48093 D28 -1.39016 -0.00001 -0.00054 0.00222 0.00169 -1.38847 D29 1.69397 -0.00000 -0.00054 0.00231 0.00177 1.69574 D30 0.67735 -0.00000 -0.00061 0.00220 0.00159 0.67894 D31 -2.52170 0.00001 -0.00061 0.00229 0.00168 -2.52003 D32 -2.99079 -0.00001 -0.00207 -0.00055 -0.00262 -2.99341 D33 1.13815 0.00001 -0.00147 -0.00069 -0.00216 1.13599 D34 -0.90869 -0.00000 -0.00165 -0.00050 -0.00215 -0.91084 D35 1.21422 -0.00001 -0.00201 -0.00045 -0.00246 1.21176 D36 -0.94002 0.00001 -0.00141 -0.00059 -0.00200 -0.94202 D37 -2.98686 -0.00000 -0.00159 -0.00040 -0.00199 -2.98885 D38 -0.82875 -0.00003 -0.00192 -0.00066 -0.00258 -0.83133 D39 -2.98299 0.00000 -0.00131 -0.00080 -0.00212 -2.98511 D40 1.25335 -0.00001 -0.00149 -0.00061 -0.00210 1.25125 D41 0.52450 -0.00003 -0.00109 -0.00106 -0.00215 0.52235 D42 -2.63771 0.00004 -0.00037 -0.00030 -0.00067 -2.63838 D43 2.67629 -0.00002 -0.00168 -0.00059 -0.00226 2.67403 D44 -0.48592 0.00004 -0.00096 0.00018 -0.00078 -0.48670 D45 -1.58802 -0.00003 -0.00173 -0.00078 -0.00251 -1.59053 D46 1.53296 0.00003 -0.00101 -0.00001 -0.00103 1.53193 D47 -3.04809 -0.00005 -0.00039 0.00068 0.00028 -3.04781 D48 -0.03245 -0.00008 -0.00179 -0.00295 -0.00474 -0.03720 D49 0.07304 0.00002 0.00030 0.00144 0.00175 0.07479 D50 3.08868 -0.00002 -0.00109 -0.00219 -0.00327 3.08541 D51 -3.08996 -0.00002 -0.00016 -0.00051 -0.00067 -3.09063 D52 -0.00424 -0.00001 -0.00016 -0.00043 -0.00060 -0.00483 Item Value Threshold Converged? Maximum Force 0.000136 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.011854 0.010000 NO RMS Displacement 0.003257 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520901 0.000000 3 O 2.409180 1.225602 0.000000 4 N 2.444269 1.368736 2.273652 0.000000 5 C 3.815029 2.460270 2.786173 1.454291 0.000000 6 C 4.589538 3.297524 3.458229 2.489965 1.552113 7 C 5.994264 4.593692 4.470938 3.857615 2.589060 8 C 6.992775 5.707829 5.601031 5.016918 3.929632 9 O 7.081763 5.968709 6.059242 5.206764 4.340795 10 N 8.063060 6.719372 6.411648 6.159640 5.001671 11 C 4.836933 3.681521 4.151929 2.456536 1.520177 12 O 5.927463 4.687151 4.952979 3.575975 2.424563 13 O 4.772776 3.977585 4.770958 2.648086 2.397126 14 H 1.094499 2.140180 2.728559 3.150600 4.439807 15 H 1.094147 2.140921 2.713926 3.174637 4.451132 16 H 1.094428 2.203013 3.316211 2.560991 4.014909 17 H 2.584263 2.072109 3.171748 1.009450 2.125609 18 H 4.035655 2.553046 2.422996 2.058634 1.093125 19 H 4.200979 2.973880 2.962998 2.608048 2.134815 20 H 4.857188 3.797175 4.223369 2.809014 2.185841 21 H 6.106978 4.628402 4.222186 4.148922 2.888822 22 H 6.513021 5.114165 5.095914 4.185843 2.789841 23 H 8.853935 7.567926 7.287990 7.007153 5.906532 24 H 8.255272 6.834864 6.388840 6.347550 5.105423 25 H 5.683678 4.914425 5.669855 3.605351 3.223566 6 7 8 9 10 6 C 0.000000 7 C 1.531020 0.000000 8 C 2.527168 1.529001 0.000000 9 O 2.848148 2.421432 1.223263 0.000000 10 N 3.709231 2.443465 1.366913 2.268408 0.000000 11 C 2.521424 3.113234 4.422818 4.783271 5.494020 12 O 3.185222 3.204540 4.518127 5.057837 5.386377 13 O 3.288024 4.151273 5.251611 5.327412 6.453990 14 H 5.408726 6.727209 7.835239 8.024564 8.846584 15 H 4.924803 6.318731 7.145894 7.167839 8.167265 16 H 4.791457 6.274118 7.223310 7.169453 8.400529 17 H 3.001098 4.423158 5.461412 5.458657 6.703454 18 H 2.167273 2.764433 4.228220 4.883294 5.071296 19 H 1.094909 2.160823 2.844158 3.112764 3.886188 20 H 1.094825 2.156321 2.666722 2.513234 4.010099 21 H 2.173348 1.097492 2.174230 3.263572 2.560803 22 H 2.172864 1.097558 2.133239 2.925097 2.909124 23 H 4.532645 3.372307 2.048647 2.502000 1.010265 24 H 4.022229 2.612028 2.090838 3.180090 1.008367 25 H 4.040252 4.667364 5.718578 5.796115 6.865603 11 12 13 14 15 11 C 0.000000 12 O 1.210432 0.000000 13 O 1.358313 2.252426 0.000000 14 H 5.363279 6.366517 5.335044 0.000000 15 H 5.630471 6.726574 5.617047 1.763128 0.000000 16 H 4.787371 5.945392 4.418050 1.781301 1.782342 17 H 2.637024 3.839451 2.288811 3.346053 3.353098 18 H 2.122046 2.629040 3.225964 4.462461 4.661799 19 H 3.435779 4.167469 4.129698 5.058226 4.317812 20 H 2.747340 3.506653 3.100101 5.779433 5.168059 21 H 3.591498 3.558535 4.794099 6.723232 6.406042 22 H 2.740230 2.486131 3.803838 7.189278 6.980250 23 H 6.370674 6.273050 7.244322 9.682636 8.890601 24 H 5.582921 5.327853 6.685764 8.944180 8.407953 25 H 1.882589 2.283791 0.975983 6.181060 6.559960 16 17 18 19 20 16 H 0.000000 17 H 2.255916 0.000000 18 H 4.471191 2.936239 0.000000 19 H 4.561139 3.232700 2.508230 0.000000 20 H 4.831038 2.956907 3.074256 1.761010 0.000000 21 H 6.558282 4.894661 2.631616 2.466476 3.066886 22 H 6.693773 4.642878 2.994516 3.070015 2.576072 23 H 9.157850 7.492235 6.042576 4.653266 4.676546 24 H 8.679347 6.991821 4.967729 4.210118 4.532295 25 H 5.281682 3.232640 3.945247 4.970304 3.805090 21 22 23 24 25 21 H 0.000000 22 H 1.756285 0.000000 23 H 3.565112 3.787939 0.000000 24 H 2.340294 2.970499 1.736553 0.000000 25 H 5.330452 4.111140 7.627974 7.072394 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.859635 -1.475759 0.592786 2 6 0 2.594628 -1.123977 -0.174773 3 8 0 2.227595 -1.759145 -1.156581 4 7 0 1.901905 -0.042284 0.298001 5 6 0 0.663433 0.392563 -0.328145 6 6 0 -0.571994 -0.324080 0.279470 7 6 0 -1.872288 -0.102016 -0.497668 8 6 0 -3.077150 -0.656493 0.263060 9 8 0 -3.123852 -0.709274 1.484290 10 7 0 -4.115467 -1.070516 -0.523664 11 6 0 0.496792 1.900749 -0.235709 12 8 0 -0.173039 2.569958 -0.989786 13 8 0 1.130693 2.431960 0.841787 14 1 0 4.713883 -1.409713 -0.088263 15 1 0 3.790702 -2.514543 0.929435 16 1 0 4.044513 -0.831363 1.457856 17 1 0 2.202958 0.431517 1.136970 18 1 0 0.734092 0.134731 -1.388075 19 1 0 -0.329855 -1.391782 0.293886 20 1 0 -0.714669 -0.012863 1.319388 21 1 0 -1.804044 -0.551960 -1.496358 22 1 0 -2.046362 0.970242 -0.654503 23 1 0 -4.968651 -1.368447 -0.072055 24 1 0 -4.103432 -0.986426 -1.528446 25 1 0 0.926285 3.386290 0.837997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9965701 0.4228698 0.3425367 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2487497541 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -684.414912194 A.U. after 9 cycles Convg = 0.4959D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000140380 RMS 0.000021605 Step number 32 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.99D-01 RLast= 1.64D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00168 0.00225 0.00346 0.00403 Eigenvalues --- 0.01279 0.01823 0.01927 0.02312 0.03069 Eigenvalues --- 0.03316 0.03603 0.03890 0.04205 0.04550 Eigenvalues --- 0.04824 0.04907 0.05609 0.05704 0.06132 Eigenvalues --- 0.06994 0.07293 0.08071 0.08699 0.09655 Eigenvalues --- 0.13026 0.13390 0.15656 0.15921 0.15968 Eigenvalues --- 0.16039 0.16053 0.16211 0.16920 0.18352 Eigenvalues --- 0.18686 0.20755 0.21780 0.23505 0.24854 Eigenvalues --- 0.25154 0.25901 0.26256 0.27681 0.29043 Eigenvalues --- 0.29232 0.31302 0.34123 0.34352 0.34504 Eigenvalues --- 0.34509 0.34586 0.34642 0.34694 0.35043 Eigenvalues --- 0.37565 0.38519 0.39397 0.43966 0.56059 Eigenvalues --- 0.60964 0.61281 0.62906 0.65876 0.69781 Eigenvalues --- 0.75235 0.93240 0.96146 1.019131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.256 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.77008 -0.53537 -0.28730 0.05610 -0.02903 DIIS coeff's: 0.02907 0.01243 -0.00690 -0.00908 Cosine: 0.808 > 0.500 Length: 1.229 GDIIS step was calculated using 9 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00405660 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87409 0.00002 0.00006 0.00003 0.00009 2.87418 R2 2.06830 -0.00001 -0.00001 -0.00004 -0.00004 2.06826 R3 2.06764 0.00000 0.00003 0.00001 0.00004 2.06767 R4 2.06817 0.00000 0.00001 -0.00000 0.00001 2.06818 R5 2.31605 -0.00002 0.00001 -0.00001 -0.00000 2.31605 R6 2.58654 -0.00001 -0.00010 -0.00006 -0.00015 2.58638 R7 2.74821 -0.00002 -0.00001 0.00002 0.00000 2.74822 R8 1.90758 0.00001 -0.00001 -0.00001 -0.00002 1.90757 R9 2.93307 -0.00001 -0.00002 0.00001 -0.00001 2.93306 R10 2.87272 0.00000 -0.00009 -0.00003 -0.00011 2.87260 R11 2.06571 0.00001 0.00005 0.00002 0.00007 2.06578 R12 2.89321 0.00006 -0.00013 0.00025 0.00012 2.89333 R13 2.06908 -0.00001 0.00004 -0.00007 -0.00002 2.06905 R14 2.06892 0.00000 0.00001 0.00002 0.00003 2.06895 R15 2.88939 -0.00003 -0.00001 -0.00010 -0.00011 2.88928 R16 2.07396 -0.00000 0.00003 -0.00006 -0.00003 2.07393 R17 2.07408 -0.00000 0.00001 0.00000 0.00001 2.07410 R18 2.31163 0.00007 -0.00007 0.00006 -0.00001 2.31162 R19 2.58309 -0.00014 0.00021 -0.00018 0.00003 2.58312 R20 1.90912 0.00001 -0.00001 0.00002 0.00001 1.90914 R21 1.90554 0.00003 0.00000 0.00003 0.00003 1.90557 R22 2.28739 -0.00000 -0.00002 -0.00000 -0.00002 2.28737 R23 2.56684 -0.00004 0.00000 0.00003 0.00004 2.56688 R24 1.84434 0.00002 -0.00002 -0.00001 -0.00003 1.84431 A1 1.89778 -0.00001 0.00012 -0.00005 0.00007 1.89785 A2 1.89914 -0.00000 -0.00006 -0.00001 -0.00007 1.89907 A3 1.98584 0.00000 -0.00005 -0.00001 -0.00006 1.98578 A4 1.87331 0.00000 -0.00000 0.00003 0.00003 1.87333 A5 1.90125 0.00001 0.00010 0.00009 0.00019 1.90143 A6 1.90334 -0.00000 -0.00010 -0.00005 -0.00015 1.90319 A7 2.13353 0.00001 0.00008 0.00002 0.00010 2.13363 A8 2.01465 0.00002 0.00001 0.00012 0.00013 2.01478 A9 2.13495 -0.00003 -0.00009 -0.00014 -0.00023 2.13473 A10 2.11599 -0.00004 -0.00015 -0.00011 -0.00027 2.11573 A11 2.10258 0.00002 0.00032 0.00013 0.00044 2.10302 A12 2.06175 0.00002 0.00002 0.00012 0.00013 2.06189 A13 1.95113 -0.00001 -0.00030 -0.00002 -0.00032 1.95081 A14 1.94317 0.00001 -0.00015 0.00009 -0.00006 1.94310 A15 1.86701 -0.00000 0.00041 0.00001 0.00042 1.86743 A16 1.92519 0.00000 0.00037 0.00001 0.00039 1.92558 A17 1.89878 0.00001 -0.00009 -0.00002 -0.00011 1.89867 A18 1.87554 -0.00000 -0.00023 -0.00009 -0.00033 1.87522 A19 1.99361 -0.00002 0.00029 -0.00016 0.00013 1.99374 A20 1.85394 0.00001 -0.00011 0.00007 -0.00004 1.85390 A21 1.92231 0.00001 -0.00052 0.00013 -0.00039 1.92192 A22 1.91340 0.00001 -0.00005 0.00006 0.00001 1.91341 A23 1.90734 -0.00000 0.00046 -0.00021 0.00025 1.90759 A24 1.86870 -0.00000 -0.00010 0.00013 0.00003 1.86872 A25 1.94347 -0.00002 -0.00022 -0.00025 -0.00047 1.94300 A26 1.92796 0.00001 0.00017 -0.00012 0.00005 1.92801 A27 1.92723 -0.00000 -0.00004 0.00003 -0.00001 1.92722 A28 1.93164 -0.00000 -0.00023 -0.00002 -0.00026 1.93139 A29 1.87590 0.00002 0.00038 0.00018 0.00056 1.87647 A30 1.85496 0.00001 -0.00005 0.00022 0.00017 1.85513 A31 2.14413 0.00002 0.00013 0.00000 0.00013 2.14426 A32 2.00651 -0.00003 -0.00011 -0.00006 -0.00017 2.00634 A33 2.13237 0.00001 0.00003 0.00005 0.00007 2.13245 A34 2.06410 -0.00001 -0.00040 -0.00007 -0.00049 2.06361 A35 2.14026 -0.00001 -0.00015 -0.00026 -0.00044 2.13981 A36 2.07157 0.00002 -0.00006 -0.00007 -0.00016 2.07141 A37 2.17887 0.00002 -0.00015 0.00014 -0.00001 2.17886 A38 1.96608 0.00001 0.00013 -0.00003 0.00011 1.96619 A39 2.13675 -0.00003 0.00005 -0.00012 -0.00007 2.13668 A40 1.85624 -0.00000 0.00012 -0.00005 0.00007 1.85631 D1 1.04096 -0.00001 -0.00126 -0.00127 -0.00254 1.03842 D2 -2.08995 -0.00003 -0.00155 -0.00202 -0.00357 -2.09351 D3 -0.99423 -0.00001 -0.00129 -0.00128 -0.00257 -0.99680 D4 2.15805 -0.00002 -0.00158 -0.00202 -0.00360 2.15446 D5 -3.12007 -0.00001 -0.00108 -0.00120 -0.00229 -3.12235 D6 0.03222 -0.00002 -0.00137 -0.00195 -0.00331 0.02890 D7 -3.12501 0.00001 -0.00049 -0.00014 -0.00063 -3.12564 D8 -0.06623 0.00003 0.00214 0.00185 0.00399 -0.06223 D9 0.02728 -0.00001 -0.00077 -0.00088 -0.00166 0.02562 D10 3.08606 0.00002 0.00186 0.00111 0.00296 3.08903 D11 1.54643 0.00001 -0.00291 -0.00002 -0.00293 1.54349 D12 -2.57473 0.00002 -0.00276 0.00005 -0.00271 -2.57744 D13 -0.53044 0.00001 -0.00288 -0.00000 -0.00288 -0.53332 D14 -1.51424 -0.00001 -0.00549 -0.00196 -0.00746 -1.52170 D15 0.64779 -0.00001 -0.00535 -0.00189 -0.00724 0.64055 D16 2.69208 -0.00001 -0.00547 -0.00195 -0.00741 2.68467 D17 -2.96001 -0.00000 -0.00128 0.00033 -0.00095 -2.96097 D18 -0.84870 0.00000 -0.00124 0.00035 -0.00089 -0.84958 D19 1.16915 0.00001 -0.00169 0.00061 -0.00107 1.16807 D20 1.15107 -0.00001 -0.00114 0.00021 -0.00093 1.15014 D21 -3.02080 -0.00000 -0.00110 0.00024 -0.00086 -3.02166 D22 -1.00296 0.00000 -0.00154 0.00049 -0.00105 -1.00400 D23 -0.90207 -0.00001 -0.00102 0.00032 -0.00069 -0.90276 D24 1.20925 -0.00000 -0.00098 0.00035 -0.00063 1.20862 D25 -3.05609 0.00000 -0.00142 0.00061 -0.00081 -3.05691 D26 2.71805 -0.00001 0.00078 -0.00023 0.00055 2.71860 D27 -0.48093 0.00001 0.00136 -0.00031 0.00106 -0.47987 D28 -1.38847 -0.00001 0.00055 -0.00017 0.00038 -1.38809 D29 1.69574 0.00000 0.00113 -0.00025 0.00088 1.69662 D30 0.67894 -0.00000 0.00051 -0.00024 0.00027 0.67922 D31 -2.52003 0.00001 0.00110 -0.00032 0.00078 -2.51925 D32 -2.99341 -0.00000 -0.00296 -0.00026 -0.00322 -2.99663 D33 1.13599 0.00001 -0.00262 0.00003 -0.00259 1.13340 D34 -0.91084 0.00000 -0.00264 -0.00018 -0.00282 -0.91366 D35 1.21176 -0.00001 -0.00297 -0.00029 -0.00326 1.20850 D36 -0.94202 0.00001 -0.00263 0.00000 -0.00263 -0.94465 D37 -2.98885 -0.00000 -0.00265 -0.00021 -0.00287 -2.99171 D38 -0.83133 -0.00001 -0.00309 -0.00036 -0.00344 -0.83477 D39 -2.98511 0.00000 -0.00275 -0.00007 -0.00282 -2.98792 D40 1.25125 -0.00000 -0.00277 -0.00028 -0.00305 1.24820 D41 0.52235 -0.00001 0.00133 0.00065 0.00198 0.52432 D42 -2.63838 0.00002 0.00347 0.00047 0.00394 -2.63444 D43 2.67403 -0.00002 0.00122 0.00030 0.00152 2.67555 D44 -0.48670 0.00001 0.00336 0.00012 0.00348 -0.48321 D45 -1.59053 0.00000 0.00126 0.00066 0.00191 -1.58862 D46 1.53193 0.00003 0.00340 0.00048 0.00387 1.53581 D47 -3.04781 -0.00001 -0.00022 0.00131 0.00109 -3.04672 D48 -0.03720 -0.00005 -0.00609 -0.00227 -0.00835 -0.04555 D49 0.07479 0.00002 0.00191 0.00113 0.00304 0.07783 D50 3.08541 -0.00003 -0.00396 -0.00245 -0.00641 3.07900 D51 -3.09063 -0.00001 -0.00100 -0.00004 -0.00105 -3.09168 D52 -0.00483 0.00000 -0.00044 -0.00011 -0.00055 -0.00539 Item Value Threshold Converged? Maximum Force 0.000140 0.002500 YES RMS Force 0.000022 0.001667 YES Maximum Displacement 0.013701 0.010000 NO RMS Displacement 0.004057 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520948 0.000000 3 O 2.409291 1.225602 0.000000 4 N 2.444344 1.368655 2.273439 0.000000 5 C 3.814990 2.460019 2.785515 1.454294 0.000000 6 C 4.588430 3.295465 3.453840 2.489692 1.552107 7 C 5.993751 4.592585 4.467956 3.857644 2.589218 8 C 6.990019 5.704244 5.593984 5.016206 3.929648 9 O 7.078696 5.964767 6.051325 5.206481 4.341523 10 N 8.058295 6.713942 6.402288 6.157665 5.000694 11 C 4.837227 3.681897 4.152709 2.456436 1.520117 12 O 5.927970 4.687841 4.954399 3.575960 2.424493 13 O 4.772799 3.977671 4.771435 2.647772 2.397175 14 H 1.094477 2.140257 2.727881 3.151937 4.440582 15 H 1.094166 2.140925 2.714857 3.173450 4.450160 16 H 1.094434 2.203019 3.316280 2.561042 4.015009 17 H 2.584670 2.072281 3.171793 1.009440 2.125686 18 H 4.036172 2.553857 2.424338 2.058975 1.093162 19 H 4.199652 2.971096 2.956338 2.608012 2.134771 20 H 4.854871 3.793972 4.217983 2.807878 2.185561 21 H 6.107039 4.627840 4.220220 4.148667 2.887860 22 H 6.513653 5.114779 5.096031 4.186637 2.791197 23 H 8.848707 7.562054 7.277788 7.005186 5.905677 24 H 8.252956 6.831845 6.383092 6.346346 5.104332 25 H 5.683617 4.914552 5.670614 3.604971 3.223624 6 7 8 9 10 6 C 0.000000 7 C 1.531085 0.000000 8 C 2.526765 1.528940 0.000000 9 O 2.848167 2.421458 1.223258 0.000000 10 N 3.707960 2.443292 1.366928 2.268462 0.000000 11 C 2.521710 3.113253 4.424529 4.786328 5.495576 12 O 3.185388 3.204408 4.520287 5.061397 5.388901 13 O 3.288894 4.151717 5.254333 5.331899 6.456723 14 H 5.407523 6.726395 7.831797 8.021213 8.840421 15 H 4.921805 6.316906 7.140514 7.160773 8.160189 16 H 4.792596 6.275282 7.223961 7.170722 8.399464 17 H 3.004054 4.425267 5.464645 5.463402 6.705464 18 H 2.167216 2.764810 4.227723 4.883367 5.069379 19 H 1.094896 2.160877 2.842119 3.110765 3.882416 20 H 1.094841 2.156574 2.667848 2.515042 4.010865 21 H 2.173427 1.097476 2.173979 3.263633 2.559486 22 H 2.172917 1.097565 2.133615 2.924869 2.911107 23 H 4.531427 3.371966 2.048375 2.501722 1.010272 24 H 4.021507 2.611543 2.090621 3.179881 1.008385 25 H 4.041436 4.668137 5.722500 5.802177 6.869988 11 12 13 14 15 11 C 0.000000 12 O 1.210422 0.000000 13 O 1.358333 2.252391 0.000000 14 H 5.365955 6.369350 5.338465 0.000000 15 H 5.629263 6.725979 5.614681 1.763142 0.000000 16 H 4.786734 5.944610 4.417026 1.781406 1.782268 17 H 2.634955 3.837207 2.286035 3.347481 3.352439 18 H 2.121776 2.628731 3.225664 4.462890 4.662885 19 H 3.435971 4.167401 4.130657 5.055452 4.314981 20 H 2.747858 3.507323 3.101303 5.777852 5.162494 21 H 3.589330 3.555452 4.792632 6.721989 6.406440 22 H 2.741148 2.487542 3.804132 7.190892 6.979235 23 H 6.372608 6.276000 7.247676 9.675909 8.882497 24 H 5.582328 5.327178 6.686033 8.940230 8.404892 25 H 1.882647 2.283803 0.975969 6.184699 6.557554 16 17 18 19 20 16 H 0.000000 17 H 2.256326 0.000000 18 H 4.471046 2.935540 0.000000 19 H 4.563173 3.237030 2.507864 0.000000 20 H 4.831555 2.959955 3.074064 1.761029 0.000000 21 H 6.559439 4.895842 2.630555 2.467489 3.067239 22 H 6.694870 4.644062 2.997175 3.070207 2.575142 23 H 9.156897 7.494781 6.040710 4.649450 4.677440 24 H 8.679504 6.993347 4.966128 4.208744 4.532783 25 H 5.280194 3.229519 3.944797 4.971482 3.806965 21 22 23 24 25 21 H 0.000000 22 H 1.756390 0.000000 23 H 3.563983 3.789215 0.000000 24 H 2.339454 2.970687 1.736495 0.000000 25 H 5.328817 4.111682 7.633238 7.073320 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.856865 -1.480459 0.590452 2 6 0 2.591205 -1.126871 -0.175293 3 8 0 2.220064 -1.763371 -1.154692 4 7 0 1.901960 -0.042772 0.296817 5 6 0 0.663795 0.394082 -0.328545 6 6 0 -0.571969 -0.321929 0.279116 7 6 0 -1.872889 -0.096985 -0.496271 8 6 0 -3.076579 -0.655423 0.263292 9 8 0 -3.122949 -0.711678 1.484375 10 7 0 -4.113415 -1.071111 -0.524531 11 6 0 0.499174 1.902355 -0.234923 12 8 0 -0.170504 2.572922 -0.987912 13 8 0 1.135252 2.432235 0.841972 14 1 0 4.709531 -1.421239 -0.093167 15 1 0 3.784377 -2.517376 0.932136 16 1 0 4.046675 -0.832952 1.452132 17 1 0 2.207333 0.434177 1.132422 18 1 0 0.733382 0.137253 -1.388827 19 1 0 -0.331161 -1.389943 0.291590 20 1 0 -0.712792 -0.012061 1.319706 21 1 0 -1.805379 -0.543092 -1.496713 22 1 0 -2.047259 0.975869 -0.648682 23 1 0 -4.966227 -1.370783 -0.073355 24 1 0 -4.103618 -0.979124 -1.528664 25 1 0 0.932809 3.386971 0.838501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9951612 0.4233680 0.3426082 219 basis functions, 412 primitive gaussians, 219 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2863811786 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -684.414912645 A.U. after 9 cycles Convg = 0.4269D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000083468 RMS 0.000017431 Step number 33 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.64D-01 RLast= 2.32D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00148 0.00244 0.00309 0.00400 Eigenvalues --- 0.01108 0.01811 0.01909 0.02295 0.03172 Eigenvalues --- 0.03322 0.03621 0.03900 0.04270 0.04590 Eigenvalues --- 0.04807 0.04899 0.05600 0.05719 0.06133 Eigenvalues --- 0.06977 0.07289 0.08072 0.08667 0.09520 Eigenvalues --- 0.13056 0.13744 0.15642 0.15917 0.15957 Eigenvalues --- 0.16016 0.16171 0.16224 0.16943 0.18358 Eigenvalues --- 0.18686 0.20919 0.21981 0.23491 0.24785 Eigenvalues --- 0.25569 0.25976 0.26237 0.27985 0.28879 Eigenvalues --- 0.29241 0.31323 0.34127 0.34354 0.34507 Eigenvalues --- 0.34522 0.34585 0.34688 0.34728 0.34941 Eigenvalues --- 0.37616 0.38596 0.39625 0.44100 0.55558 Eigenvalues --- 0.60971 0.61303 0.62959 0.64973 0.67939 Eigenvalues --- 0.74813 0.93147 0.95696 1.018141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 0.364 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.56381 -0.60348 -0.05840 0.05209 0.01811 DIIS coeff's: 0.02961 -0.00888 0.00831 0.00119 -0.00235 Cosine: 0.933 > 0.500 Length: 1.347 GDIIS step was calculated using 10 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00176988 RMS(Int)= 0.00000279 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.87418 -0.00000 0.00009 -0.00004 0.00006 2.87423 R2 2.06826 -0.00000 -0.00003 -0.00001 -0.00004 2.06822 R3 2.06767 0.00000 0.00001 0.00001 0.00003 2.06770 R4 2.06818 -0.00000 0.00000 -0.00000 0.00000 2.06818 R5 2.31605 0.00001 -0.00000 0.00002 0.00002 2.31607 R6 2.58638 0.00002 -0.00008 0.00002 -0.00006 2.58632 R7 2.74822 0.00002 -0.00003 0.00006 0.00003 2.74825 R8 1.90757 0.00001 0.00001 -0.00001 0.00000 1.90757 R9 2.93306 -0.00001 0.00000 -0.00003 -0.00002 2.93303 R10 2.87260 0.00002 -0.00004 0.00002 -0.00002 2.87258 R11 2.06578 0.00000 0.00003 0.00001 0.00004 2.06582 R12 2.89333 0.00004 0.00018 0.00003 0.00021 2.89354 R13 2.06905 -0.00002 -0.00002 -0.00003 -0.00005 2.06900 R14 2.06895 -0.00001 0.00001 -0.00003 -0.00002 2.06893 R15 2.88928 0.00002 -0.00006 0.00003 -0.00003 2.88925 R16 2.07393 -0.00000 -0.00005 0.00002 -0.00003 2.07390 R17 2.07410 -0.00001 0.00005 -0.00007 -0.00002 2.07407 R18 2.31162 0.00006 0.00008 0.00000 0.00009 2.31171 R19 2.58312 -0.00008 -0.00021 0.00004 -0.00017 2.58295 R20 1.90914 0.00003 0.00003 0.00002 0.00005 1.90919 R21 1.90557 0.00002 0.00004 0.00002 0.00006 1.90563 R22 2.28737 0.00000 0.00001 -0.00001 0.00000 2.28737 R23 2.56688 -0.00002 -0.00005 -0.00000 -0.00005 2.56683 R24 1.84431 0.00003 0.00001 0.00002 0.00003 1.84434 A1 1.89785 -0.00001 0.00006 -0.00005 0.00001 1.89786 A2 1.89907 -0.00000 -0.00010 0.00001 -0.00009 1.89898 A3 1.98578 0.00001 -0.00006 0.00004 -0.00002 1.98576 A4 1.87333 0.00000 0.00004 -0.00001 0.00003 1.87336 A5 1.90143 0.00000 0.00012 0.00004 0.00016 1.90159 A6 1.90319 -0.00000 -0.00006 -0.00003 -0.00009 1.90310 A7 2.13363 -0.00001 0.00001 -0.00004 -0.00003 2.13361 A8 2.01478 -0.00000 0.00007 -0.00004 0.00003 2.01481 A9 2.13473 0.00001 -0.00008 0.00009 0.00000 2.13473 A10 2.11573 -0.00000 -0.00015 0.00004 -0.00010 2.11562 A11 2.10302 -0.00000 0.00020 0.00002 0.00022 2.10324 A12 2.06189 0.00001 0.00008 0.00004 0.00011 2.06200 A13 1.95081 0.00002 -0.00010 0.00003 -0.00007 1.95074 A14 1.94310 0.00001 -0.00001 -0.00003 -0.00004 1.94307 A15 1.86743 -0.00002 0.00015 0.00002 0.00017 1.86761 A16 1.92558 -0.00003 0.00009 -0.00002 0.00006 1.92564 A17 1.89867 0.00000 0.00004 -0.00005 -0.00002 1.89866 A18 1.87522 0.00001 -0.00017 0.00006 -0.00011 1.87511 A19 1.99374 -0.00003 -0.00001 -0.00008 -0.00010 1.99365 A20 1.85390 0.00000 0.00002 -0.00004 -0.00002 1.85388 A21 1.92192 0.00004 -0.00013 0.00021 0.00008 1.92200 A22 1.91341 0.00001 0.00006 -0.00004 0.00001 1.91343 A23 1.90759 -0.00002 -0.00009 -0.00003 -0.00012 1.90747 A24 1.86872 0.00000 0.00016 -0.00000 0.00016 1.86888 A25 1.94300 0.00003 -0.00006 -0.00001 -0.00007 1.94293 A26 1.92801 -0.00002 0.00010 -0.00012 -0.00002 1.92800 A27 1.92722 -0.00001 -0.00026 0.00003 -0.00023 1.92698 A28 1.93139 0.00001 -0.00006 0.00015 0.00009 1.93148 A29 1.87647 -0.00002 0.00016 -0.00016 0.00000 1.87647 A30 1.85513 0.00001 0.00012 0.00011 0.00024 1.85537 A31 2.14426 -0.00002 -0.00005 -0.00005 -0.00010 2.14416 A32 2.00634 0.00004 0.00002 0.00010 0.00012 2.00647 A33 2.13245 -0.00002 0.00003 -0.00004 -0.00001 2.13243 A34 2.06361 0.00001 -0.00024 -0.00004 -0.00028 2.06333 A35 2.13981 -0.00001 -0.00025 -0.00013 -0.00037 2.13944 A36 2.07141 -0.00001 -0.00001 -0.00019 -0.00020 2.07121 A37 2.17886 0.00001 0.00004 -0.00003 0.00001 2.17887 A38 1.96619 0.00001 0.00003 0.00004 0.00007 1.96626 A39 2.13668 -0.00002 -0.00005 -0.00001 -0.00006 2.13662 A40 1.85631 -0.00001 0.00004 -0.00004 -0.00000 1.85631 D1 1.03842 -0.00002 -0.00119 -0.00167 -0.00286 1.03555 D2 -2.09351 -0.00002 -0.00164 -0.00172 -0.00336 -2.09687 D3 -0.99680 -0.00002 -0.00122 -0.00163 -0.00286 -0.99966 D4 2.15446 -0.00001 -0.00168 -0.00168 -0.00336 2.15110 D5 -3.12235 -0.00002 -0.00104 -0.00163 -0.00267 -3.12502 D6 0.02890 -0.00002 -0.00149 -0.00168 -0.00317 0.02574 D7 -3.12564 -0.00000 -0.00002 -0.00051 -0.00053 -3.12618 D8 -0.06223 0.00001 0.00197 0.00101 0.00298 -0.05926 D9 0.02562 -0.00000 -0.00048 -0.00056 -0.00103 0.02459 D10 3.08903 0.00002 0.00152 0.00096 0.00248 3.09151 D11 1.54349 0.00003 -0.00100 0.00038 -0.00063 1.54287 D12 -2.57744 0.00001 -0.00096 0.00034 -0.00062 -2.57806 D13 -0.53332 0.00002 -0.00108 0.00041 -0.00067 -0.53399 D14 -1.52170 0.00001 -0.00296 -0.00111 -0.00406 -1.52576 D15 0.64055 -0.00001 -0.00292 -0.00114 -0.00406 0.63649 D16 2.68467 0.00000 -0.00304 -0.00107 -0.00411 2.68056 D17 -2.96097 -0.00000 0.00003 0.00011 0.00014 -2.96083 D18 -0.84958 -0.00000 0.00010 -0.00002 0.00008 -0.84950 D19 1.16807 0.00002 0.00025 0.00006 0.00030 1.16837 D20 1.15014 -0.00001 0.00004 0.00015 0.00019 1.15034 D21 -3.02166 -0.00001 0.00012 0.00002 0.00014 -3.02152 D22 -1.00400 0.00001 0.00026 0.00010 0.00036 -1.00365 D23 -0.90276 -0.00000 0.00018 0.00012 0.00030 -0.90246 D24 1.20862 -0.00001 0.00025 -0.00001 0.00024 1.20887 D25 -3.05691 0.00001 0.00040 0.00007 0.00046 -3.05644 D26 2.71860 -0.00000 0.00049 -0.00012 0.00036 2.71896 D27 -0.47987 -0.00000 0.00075 -0.00010 0.00066 -0.47921 D28 -1.38809 0.00001 0.00042 -0.00013 0.00029 -1.38780 D29 1.69662 0.00001 0.00069 -0.00010 0.00059 1.69721 D30 0.67922 0.00000 0.00041 -0.00017 0.00024 0.67946 D31 -2.51925 0.00000 0.00068 -0.00014 0.00054 -2.51871 D32 -2.99663 0.00001 -0.00028 0.00069 0.00041 -2.99622 D33 1.13340 -0.00001 -0.00024 0.00059 0.00035 1.13376 D34 -0.91366 -0.00000 -0.00029 0.00051 0.00021 -0.91344 D35 1.20850 0.00001 -0.00034 0.00083 0.00049 1.20899 D36 -0.94465 0.00000 -0.00029 0.00073 0.00044 -0.94422 D37 -2.99171 0.00000 -0.00035 0.00065 0.00030 -2.99141 D38 -0.83477 0.00002 -0.00052 0.00088 0.00036 -0.83441 D39 -2.98792 0.00000 -0.00048 0.00078 0.00030 -2.98762 D40 1.24820 0.00001 -0.00053 0.00069 0.00016 1.24836 D41 0.52432 0.00001 0.00238 0.00014 0.00252 0.52684 D42 -2.63444 -0.00000 0.00300 0.00045 0.00345 -2.63099 D43 2.67555 0.00001 0.00243 0.00008 0.00252 2.67806 D44 -0.48321 -0.00001 0.00305 0.00040 0.00345 -0.47977 D45 -1.58862 0.00001 0.00264 0.00021 0.00285 -1.58577 D46 1.53581 0.00000 0.00325 0.00053 0.00378 1.53959 D47 -3.04672 0.00004 0.00086 0.00113 0.00199 -3.04473 D48 -0.04555 -0.00001 -0.00314 -0.00190 -0.00504 -0.05059 D49 0.07783 0.00003 0.00147 0.00144 0.00291 0.08075 D50 3.07900 -0.00002 -0.00253 -0.00159 -0.00412 3.07488 D51 -3.09168 0.00001 -0.00039 0.00005 -0.00035 -3.09202 D52 -0.00539 0.00001 -0.00013 0.00007 -0.00006 -0.00544 Item Value Threshold Converged? Maximum Force 0.000083 0.002500 YES RMS Force 0.000017 0.001667 YES Maximum Displacement 0.007326 0.010000 YES RMS Displacement 0.001770 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0945 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2256 -DE/DX = 0.0 ! ! R6 R(2,4) 1.3687 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4543 -DE/DX = 0.0 ! ! R8 R(4,17) 1.0094 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5521 -DE/DX = 0.0 ! ! R10 R(5,11) 1.5201 -DE/DX = 0.0 ! ! R11 R(5,18) 1.0932 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5311 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0949 -DE/DX = 0.0 ! ! R14 R(6,20) 1.0948 -DE/DX = 0.0 ! ! R15 R(7,8) 1.5289 -DE/DX = 0.0 ! ! R16 R(7,21) 1.0975 -DE/DX = 0.0 ! ! R17 R(7,22) 1.0976 -DE/DX = 0.0 ! ! R18 R(8,9) 1.2233 -DE/DX = 0.0001 ! ! R19 R(8,10) 1.3669 -DE/DX = -0.0001 ! ! R20 R(10,23) 1.0103 -DE/DX = 0.0 ! ! R21 R(10,24) 1.0084 -DE/DX = 0.0 ! ! R22 R(11,12) 1.2104 -DE/DX = 0.0 ! ! R23 R(11,13) 1.3583 -DE/DX = 0.0 ! ! R24 R(13,25) 0.976 -DE/DX = 0.0 ! ! A1 A(2,1,14) 108.7386 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.8085 -DE/DX = 0.0 ! ! A3 A(2,1,16) 113.7766 -DE/DX = 0.0 ! ! A4 A(14,1,15) 107.334 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.9441 -DE/DX = 0.0 ! ! A6 A(15,1,16) 109.0446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2482 -DE/DX = 0.0 ! ! A8 A(1,2,4) 115.4385 -DE/DX = 0.0 ! ! A9 A(3,2,4) 122.3109 -DE/DX = 0.0 ! ! A10 A(2,4,5) 121.2222 -DE/DX = 0.0 ! ! A11 A(2,4,17) 120.4942 -DE/DX = 0.0 ! ! A12 A(5,4,17) 118.1373 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.7733 -DE/DX = 0.0 ! ! A14 A(4,5,11) 111.3317 -DE/DX = 0.0 ! ! A15 A(4,5,18) 106.9961 -DE/DX = 0.0 ! ! A16 A(6,5,11) 110.3275 -DE/DX = 0.0 ! ! A17 A(6,5,18) 108.7859 -DE/DX = 0.0 ! ! A18 A(11,5,18) 107.442 -DE/DX = 0.0 ! ! A19 A(5,6,7) 114.2331 -DE/DX = 0.0 ! ! A20 A(5,6,19) 106.2208 -DE/DX = 0.0 ! ! A21 A(5,6,20) 110.1179 -DE/DX = 0.0 ! ! A22 A(7,6,19) 109.6306 -DE/DX = 0.0 ! ! A23 A(7,6,20) 109.297 -DE/DX = 0.0 ! ! A24 A(19,6,20) 107.0698 -DE/DX = 0.0 ! ! A25 A(6,7,8) 111.3259 -DE/DX = 0.0 ! ! A26 A(6,7,21) 110.467 -DE/DX = 0.0 ! ! A27 A(6,7,22) 110.4214 -DE/DX = 0.0 ! ! A28 A(8,7,21) 110.6604 -DE/DX = 0.0 ! ! A29 A(8,7,22) 107.5137 -DE/DX = 0.0 ! ! A30 A(21,7,22) 106.2913 -DE/DX = 0.0 ! ! A31 A(7,8,9) 122.8572 -DE/DX = 0.0 ! ! A32 A(7,8,10) 114.955 -DE/DX = 0.0 ! ! A33 A(9,8,10) 122.1802 -DE/DX = 0.0 ! ! A34 A(8,10,23) 118.2363 -DE/DX = 0.0 ! ! A35 A(8,10,24) 122.6023 -DE/DX = 0.0 ! ! A36 A(23,10,24) 118.6832 -DE/DX = 0.0 ! ! A37 A(5,11,12) 124.8395 -DE/DX = 0.0 ! ! A38 A(5,11,13) 112.6544 -DE/DX = 0.0 ! ! A39 A(12,11,13) 122.4229 -DE/DX = 0.0 ! ! A40 A(11,13,25) 106.359 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 59.497 -DE/DX = 0.0 ! ! D2 D(14,1,2,4) -119.9494 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -57.1124 -DE/DX = 0.0 ! ! D4 D(15,1,2,4) 123.4412 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -178.8976 -DE/DX = 0.0 ! ! D6 D(16,1,2,4) 1.656 -DE/DX = 0.0 ! ! D7 D(1,2,4,5) -179.086 -DE/DX = 0.0 ! ! D8 D(1,2,4,17) -3.5657 -DE/DX = 0.0 ! ! D9 D(3,2,4,5) 1.468 -DE/DX = 0.0 ! ! D10 D(3,2,4,17) 176.9883 -DE/DX = 0.0 ! ! D11 D(2,4,5,6) 88.4357 -DE/DX = 0.0 ! ! D12 D(2,4,5,11) -147.6763 -DE/DX = 0.0 ! ! D13 D(2,4,5,18) -30.5569 -DE/DX = 0.0 ! ! D14 D(17,4,5,6) -87.1871 -DE/DX = 0.0 ! ! D15 D(17,4,5,11) 36.7009 -DE/DX = 0.0 ! ! D16 D(17,4,5,18) 153.8203 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) -169.6509 -DE/DX = 0.0 ! ! D18 D(4,5,6,19) -48.6776 -DE/DX = 0.0 ! ! D19 D(4,5,6,20) 66.9256 -DE/DX = 0.0 ! ! D20 D(11,5,6,7) 65.8983 -DE/DX = 0.0 ! ! D21 D(11,5,6,19) -173.1283 -DE/DX = 0.0 ! ! D22 D(11,5,6,20) -57.5252 -DE/DX = 0.0 ! ! D23 D(18,5,6,7) -51.7243 -DE/DX = 0.0 ! ! D24 D(18,5,6,19) 69.2491 -DE/DX = 0.0 ! ! D25 D(18,5,6,20) -175.1478 -DE/DX = 0.0 ! ! D26 D(4,5,11,12) 155.7642 -DE/DX = 0.0 ! ! D27 D(4,5,11,13) -27.4944 -DE/DX = 0.0 ! ! D28 D(6,5,11,12) -79.532 -DE/DX = 0.0 ! ! D29 D(6,5,11,13) 97.2094 -DE/DX = 0.0 ! ! D30 D(18,5,11,12) 38.9162 -DE/DX = 0.0 ! ! D31 D(18,5,11,13) -144.3424 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) -171.6942 -DE/DX = 0.0 ! ! D33 D(5,6,7,21) 64.9393 -DE/DX = 0.0 ! ! D34 D(5,6,7,22) -52.3487 -DE/DX = 0.0 ! ! D35 D(19,6,7,8) 69.2419 -DE/DX = 0.0 ! ! D36 D(19,6,7,21) -54.1246 -DE/DX = 0.0 ! ! D37 D(19,6,7,22) -171.4125 -DE/DX = 0.0 ! ! D38 D(20,6,7,8) -47.8288 -DE/DX = 0.0 ! ! D39 D(20,6,7,21) -171.1954 -DE/DX = 0.0 ! ! D40 D(20,6,7,22) 71.5167 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 30.0415 -DE/DX = 0.0 ! ! D42 D(6,7,8,10) -150.9423 -DE/DX = 0.0 ! ! D43 D(21,7,8,9) 153.2976 -DE/DX = 0.0 ! ! D44 D(21,7,8,10) -27.6862 -DE/DX = 0.0 ! ! D45 D(22,7,8,9) -91.021 -DE/DX = 0.0 ! ! D46 D(22,7,8,10) 87.9952 -DE/DX = 0.0 ! ! D47 D(7,8,10,23) -174.5641 -DE/DX = 0.0 ! ! D48 D(7,8,10,24) -2.6099 -DE/DX = 0.0 ! ! D49 D(9,8,10,23) 4.4595 -DE/DX = 0.0 ! ! D50 D(9,8,10,24) 176.4137 -DE/DX = 0.0 ! ! D51 D(5,11,13,25) -177.1402 -DE/DX = 0.0 ! ! D52 D(12,11,13,25) -0.3085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520948 0.000000 3 O 2.409291 1.225602 0.000000 4 N 2.444344 1.368655 2.273439 0.000000 5 C 3.814990 2.460019 2.785515 1.454294 0.000000 6 C 4.588430 3.295465 3.453840 2.489692 1.552107 7 C 5.993751 4.592585 4.467956 3.857644 2.589218 8 C 6.990019 5.704244 5.593984 5.016206 3.929648 9 O 7.078696 5.964767 6.051325 5.206481 4.341523 10 N 8.058295 6.713942 6.402288 6.157665 5.000694 11 C 4.837227 3.681897 4.152709 2.456436 1.520117 12 O 5.927970 4.687841 4.954399 3.575960 2.424493 13 O 4.772799 3.977671 4.771435 2.647772 2.397175 14 H 1.094477 2.140257 2.727881 3.151937 4.440582 15 H 1.094166 2.140925 2.714857 3.173450 4.450160 16 H 1.094434 2.203019 3.316280 2.561042 4.015009 17 H 2.584670 2.072281 3.171793 1.009440 2.125686 18 H 4.036172 2.553857 2.424338 2.058975 1.093162 19 H 4.199652 2.971096 2.956338 2.608012 2.134771 20 H 4.854871 3.793972 4.217983 2.807878 2.185561 21 H 6.107039 4.627840 4.220220 4.148667 2.887860 22 H 6.513653 5.114779 5.096031 4.186637 2.791197 23 H 8.848707 7.562054 7.277788 7.005186 5.905677 24 H 8.252956 6.831845 6.383092 6.346346 5.104332 25 H 5.683617 4.914552 5.670614 3.604971 3.223624 6 7 8 9 10 6 C 0.000000 7 C 1.531085 0.000000 8 C 2.526765 1.528940 0.000000 9 O 2.848167 2.421458 1.223258 0.000000 10 N 3.707960 2.443292 1.366928 2.268462 0.000000 11 C 2.521710 3.113253 4.424529 4.786328 5.495576 12 O 3.185388 3.204408 4.520287 5.061397 5.388901 13 O 3.288894 4.151717 5.254333 5.331899 6.456723 14 H 5.407523 6.726395 7.831797 8.021213 8.840421 15 H 4.921805 6.316906 7.140514 7.160773 8.160189 16 H 4.792596 6.275282 7.223961 7.170722 8.399464 17 H 3.004054 4.425267 5.464645 5.463402 6.705464 18 H 2.167216 2.764810 4.227723 4.883367 5.069379 19 H 1.094896 2.160877 2.842119 3.110765 3.882416 20 H 1.094841 2.156574 2.667848 2.515042 4.010865 21 H 2.173427 1.097476 2.173979 3.263633 2.559486 22 H 2.172917 1.097565 2.133615 2.924869 2.911107 23 H 4.531427 3.371966 2.048375 2.501722 1.010272 24 H 4.021507 2.611543 2.090621 3.179881 1.008385 25 H 4.041436 4.668137 5.722500 5.802177 6.869988 11 12 13 14 15 11 C 0.000000 12 O 1.210422 0.000000 13 O 1.358333 2.252391 0.000000 14 H 5.365955 6.369350 5.338465 0.000000 15 H 5.629263 6.725979 5.614681 1.763142 0.000000 16 H 4.786734 5.944610 4.417026 1.781406 1.782268 17 H 2.634955 3.837207 2.286035 3.347481 3.352439 18 H 2.121776 2.628731 3.225664 4.462890 4.662885 19 H 3.435971 4.167401 4.130657 5.055452 4.314981 20 H 2.747858 3.507323 3.101303 5.777852 5.162494 21 H 3.589330 3.555452 4.792632 6.721989 6.406440 22 H 2.741148 2.487542 3.804132 7.190892 6.979235 23 H 6.372608 6.276000 7.247676 9.675909 8.882497 24 H 5.582328 5.327178 6.686033 8.940230 8.404892 25 H 1.882647 2.283803 0.975969 6.184699 6.557554 16 17 18 19 20 16 H 0.000000 17 H 2.256326 0.000000 18 H 4.471046 2.935540 0.000000 19 H 4.563173 3.237030 2.507864 0.000000 20 H 4.831555 2.959955 3.074064 1.761029 0.000000 21 H 6.559439 4.895842 2.630555 2.467489 3.067239 22 H 6.694870 4.644062 2.997175 3.070207 2.575142 23 H 9.156897 7.494781 6.040710 4.649450 4.677440 24 H 8.679504 6.993347 4.966128 4.208744 4.532783 25 H 5.280194 3.229519 3.944797 4.971482 3.806965 21 22 23 24 25 21 H 0.000000 22 H 1.756390 0.000000 23 H 3.563983 3.789215 0.000000 24 H 2.339454 2.970687 1.736495 0.000000 25 H 5.328817 4.111682 7.633238 7.073320 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.856865 -1.480459 0.590452 2 6 0 2.591205 -1.126871 -0.175293 3 8 0 2.220064 -1.763371 -1.154692 4 7 0 1.901960 -0.042772 0.296817 5 6 0 0.663795 0.394082 -0.328545 6 6 0 -0.571969 -0.321929 0.279116 7 6 0 -1.872889 -0.096985 -0.496271 8 6 0 -3.076579 -0.655423 0.263292 9 8 0 -3.122949 -0.711678 1.484375 10 7 0 -4.113415 -1.071111 -0.524531 11 6 0 0.499174 1.902355 -0.234923 12 8 0 -0.170504 2.572922 -0.987912 13 8 0 1.135252 2.432235 0.841972 14 1 0 4.709531 -1.421239 -0.093167 15 1 0 3.784377 -2.517376 0.932136 16 1 0 4.046675 -0.832952 1.452132 17 1 0 2.207333 0.434177 1.132422 18 1 0 0.733382 0.137253 -1.388827 19 1 0 -0.331161 -1.389943 0.291590 20 1 0 -0.712792 -0.012061 1.319706 21 1 0 -1.805379 -0.543092 -1.496713 22 1 0 -2.047259 0.975869 -0.648682 23 1 0 -4.966227 -1.370783 -0.073355 24 1 0 -4.103618 -0.979124 -1.528664 25 1 0 0.932809 3.386971 0.838501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9951612 0.4233680 0.3426082 ********************************************************************** 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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21577 -19.15496 -19.10898 -19.10878 -14.36419 Alpha occ. eigenvalues -- -14.35736 -10.33620 -10.28922 -10.28815 -10.24608 Alpha occ. eigenvalues -- -10.19643 -10.19562 -10.19369 -1.12249 -1.03157 Alpha occ. eigenvalues -- -1.03025 -1.02770 -0.92846 -0.90221 -0.80451 Alpha occ. eigenvalues -- -0.75394 -0.71795 -0.66080 -0.61415 -0.59011 Alpha occ. eigenvalues -- -0.57768 -0.54279 -0.53021 -0.49533 -0.48670 Alpha occ. eigenvalues -- -0.48458 -0.47085 -0.44693 -0.44316 -0.44138 Alpha occ. eigenvalues -- -0.41876 -0.40939 -0.40378 -0.39521 -0.38803 Alpha occ. eigenvalues -- -0.38320 -0.35990 -0.35518 -0.34668 -0.33100 Alpha occ. eigenvalues -- -0.29372 -0.26635 -0.25588 -0.24813 -0.24623 Alpha virt. eigenvalues -- -0.00733 0.02768 0.03413 0.05548 0.07229 Alpha virt. eigenvalues -- 0.08745 0.11388 0.12528 0.12956 0.14902 Alpha virt. eigenvalues -- 0.15570 0.16068 0.17206 0.17768 0.19112 Alpha virt. eigenvalues -- 0.19709 0.20346 0.23541 0.24272 0.25850 Alpha virt. eigenvalues -- 0.26783 0.30052 0.33465 0.34265 0.37975 Alpha virt. eigenvalues -- 0.38851 0.41525 0.49717 0.52002 0.52597 Alpha virt. eigenvalues -- 0.53685 0.55396 0.55621 0.55899 0.56684 Alpha virt. eigenvalues -- 0.59097 0.62449 0.63082 0.64274 0.64882 Alpha virt. eigenvalues -- 0.65711 0.66891 0.68690 0.69486 0.70616 Alpha virt. eigenvalues -- 0.72967 0.74594 0.75226 0.76525 0.77370 Alpha virt. eigenvalues -- 0.79375 0.81747 0.82482 0.83557 0.85813 Alpha virt. eigenvalues -- 0.86493 0.86744 0.88077 0.88533 0.89136 Alpha virt. eigenvalues -- 0.89405 0.90851 0.91401 0.92633 0.93391 Alpha virt. eigenvalues -- 0.93900 0.95070 0.96211 0.97433 0.98976 Alpha virt. eigenvalues -- 1.02181 1.04093 1.07178 1.07360 1.11131 Alpha virt. eigenvalues -- 1.13100 1.14546 1.16659 1.20155 1.22185 Alpha virt. eigenvalues -- 1.26335 1.29297 1.34034 1.34778 1.36248 Alpha virt. eigenvalues -- 1.39176 1.40474 1.41111 1.42613 1.48673 Alpha virt. eigenvalues -- 1.49806 1.54779 1.57441 1.62554 1.63579 Alpha virt. eigenvalues -- 1.65275 1.67710 1.71381 1.73206 1.75282 Alpha virt. eigenvalues -- 1.75839 1.78774 1.79851 1.80707 1.81165 Alpha virt. eigenvalues -- 1.82133 1.82448 1.82959 1.84523 1.88304 Alpha virt. eigenvalues -- 1.89255 1.91935 1.93751 1.94251 1.94586 Alpha virt. eigenvalues -- 1.96338 1.97830 2.01465 2.01579 2.04188 Alpha virt. eigenvalues -- 2.07683 2.09423 2.12476 2.15261 2.21357 Alpha virt. eigenvalues -- 2.21699 2.24171 2.26486 2.27418 2.32185 Alpha virt. eigenvalues -- 2.33818 2.36908 2.37808 2.40728 2.42408 Alpha virt. eigenvalues -- 2.44317 2.47987 2.49034 2.55160 2.60232 Alpha virt. eigenvalues -- 2.62180 2.63963 2.67054 2.69990 2.70712 Alpha virt. eigenvalues -- 2.74975 2.75263 2.83456 2.85678 2.91228 Alpha virt. eigenvalues -- 2.96727 2.99158 2.99824 3.07803 3.09493 Alpha virt. eigenvalues -- 3.15750 3.79958 3.85375 3.97905 4.05878 Alpha virt. eigenvalues -- 4.07680 4.12303 4.17893 4.23178 4.26188 Alpha virt. eigenvalues -- 4.42951 4.50020 4.55583 4.65930 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.535092 2 C 0.603035 3 O -0.514795 4 N -0.611935 5 C -0.034631 6 C -0.271037 7 C -0.382729 8 C 0.604121 9 O -0.509724 10 N -0.750508 11 C 0.587321 12 O -0.459743 13 O -0.578129 14 H 0.187244 15 H 0.187457 16 H 0.145069 17 H 0.341955 18 H 0.201288 19 H 0.176933 20 H 0.173502 21 H 0.149633 22 H 0.196072 23 H 0.340933 24 H 0.336520 25 H 0.417242 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.015322 2 C 0.603035 3 O -0.514795 4 N -0.269980 5 C 0.166657 6 C 0.079397 7 C -0.037023 8 C 0.604121 9 O -0.509724 10 N -0.073055 11 C 0.587321 12 O -0.459743 13 O -0.160887 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3261.9822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2313 Y= 1.6612 Z= 0.3043 Tot= 1.7046 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C7H12N2O4\MILO\27-Sep-2006\0\\ #T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\N_acetyl_L_glutamine_680315\\0,1\C, 2.7221543578,-3.0840704725,-0.7029833138\C,1.930194292,-1.818112355,-0 .9918310084\O,1.6204724949,-1.4859091257,-2.1301689702\N,1.5975428838, -1.0697060715,0.1047305768\C,0.8241402825,0.1550464625,-0.0248863794\C ,-0.7024980003,-0.1195594946,0.0299020341\C,-1.5713161575,1.0831007376 ,-0.3482299665\C,-3.0506132595,0.8074745751,-0.077363373\O,-3.43460904 57,0.0626238011,0.8137618875\N,-3.9204736919,1.4738824031,-0.894513914 2\C,1.2162373614,1.1714478765,1.0352750917\O,1.0693807363,2.3685967027 ,0.9333503844\O,1.696109411,0.5901578769,2.1652726931\H,3.6828091707,- 3.024402685,-1.2240028081\H,2.1804621713,-3.9407850722,-1.115062195\H, 2.9057170343,-3.2563417015,0.3621051945\H,1.8270783788,-1.391725293,1. 0334860778\H,1.0695111848,0.5863329496,-0.9989438476\H,-0.8903929144,- 0.9427402796,-0.6671393293\H,-0.9862378387,-0.4716459767,1.0269994774\ H,-1.414237093,1.35444338,-1.3999675475\H,-1.285647779,1.9628034215,0. 2426728674\H,-4.9097965401,1.3939794856,-0.7060828269\H,-3.6128305687, 2.1295107529,-1.5961882211\H,1.873458421,1.3156186798,2.793580053\\Ver sion=IA64L-G03RevC.02\State=1-A\HF=-684.4149126\RMSD=4.269e-09\RMSF=3. 288e-05\Dipole=0.293436,0.3194038,0.5114892\PG=C01 [X(C7H12N2O4)]\\@ FESTINA LENTE! - IMPERATOR AUGUSTUS Job cpu time: 0 days 0 hours 19 minutes 41.3 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:43:18 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-16306.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 20483. 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 27-Sep-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 ------------------------------------------------- --------------------------- N_acetyl_L_glutamine_680315 --------------------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,2.7221543578,-3.0840704725,-0.7029833138 C,0,1.930194292,-1.818112355,-0.9918310084 O,0,1.6204724949,-1.4859091257,-2.1301689702 N,0,1.5975428838,-1.0697060715,0.1047305768 C,0,0.8241402825,0.1550464625,-0.0248863794 C,0,-0.7024980003,-0.1195594946,0.0299020341 C,0,-1.5713161575,1.0831007376,-0.3482299665 C,0,-3.0506132595,0.8074745751,-0.077363373 O,0,-3.4346090457,0.0626238011,0.8137618875 N,0,-3.9204736919,1.4738824031,-0.8945139142 C,0,1.2162373614,1.1714478765,1.0352750917 O,0,1.0693807363,2.3685967027,0.9333503844 O,0,1.696109411,0.5901578769,2.1652726931 H,0,3.6828091707,-3.024402685,-1.2240028081 H,0,2.1804621713,-3.9407850722,-1.115062195 H,0,2.9057170343,-3.2563417015,0.3621051945 H,0,1.8270783788,-1.391725293,1.0334860778 H,0,1.0695111848,0.5863329496,-0.9989438476 H,0,-0.8903929144,-0.9427402796,-0.6671393293 H,0,-0.9862378387,-0.4716459767,1.0269994774 H,0,-1.414237093,1.35444338,-1.3999675475 H,0,-1.285647779,1.9628034215,0.2426728674 H,0,-4.9097965401,1.3939794856,-0.7060828269 H,0,-3.6128305687,2.1295107529,-1.5961882211 H,0,1.873458421,1.3156186798,2.793580053 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520948 0.000000 3 O 2.409291 1.225602 0.000000 4 N 2.444344 1.368655 2.273439 0.000000 5 C 3.814990 2.460019 2.785515 1.454294 0.000000 6 C 4.588430 3.295465 3.453840 2.489692 1.552107 7 C 5.993751 4.592585 4.467956 3.857644 2.589218 8 C 6.990019 5.704244 5.593984 5.016206 3.929648 9 O 7.078696 5.964767 6.051325 5.206481 4.341523 10 N 8.058295 6.713942 6.402288 6.157665 5.000694 11 C 4.837227 3.681897 4.152709 2.456436 1.520117 12 O 5.927970 4.687841 4.954399 3.575960 2.424493 13 O 4.772799 3.977671 4.771435 2.647772 2.397175 14 H 1.094477 2.140257 2.727881 3.151937 4.440582 15 H 1.094166 2.140925 2.714857 3.173450 4.450160 16 H 1.094434 2.203019 3.316280 2.561042 4.015009 17 H 2.584670 2.072281 3.171793 1.009440 2.125686 18 H 4.036172 2.553857 2.424338 2.058975 1.093162 19 H 4.199652 2.971096 2.956338 2.608012 2.134771 20 H 4.854871 3.793972 4.217983 2.807878 2.185561 21 H 6.107039 4.627840 4.220220 4.148667 2.887860 22 H 6.513653 5.114779 5.096031 4.186637 2.791197 23 H 8.848707 7.562054 7.277788 7.005186 5.905677 24 H 8.252956 6.831845 6.383092 6.346346 5.104332 25 H 5.683617 4.914552 5.670614 3.604971 3.223624 6 7 8 9 10 6 C 0.000000 7 C 1.531085 0.000000 8 C 2.526765 1.528940 0.000000 9 O 2.848167 2.421458 1.223258 0.000000 10 N 3.707960 2.443292 1.366928 2.268462 0.000000 11 C 2.521710 3.113253 4.424529 4.786328 5.495576 12 O 3.185388 3.204408 4.520287 5.061397 5.388901 13 O 3.288894 4.151717 5.254333 5.331899 6.456723 14 H 5.407523 6.726395 7.831797 8.021213 8.840421 15 H 4.921805 6.316906 7.140514 7.160773 8.160189 16 H 4.792596 6.275282 7.223961 7.170722 8.399464 17 H 3.004054 4.425267 5.464645 5.463402 6.705464 18 H 2.167216 2.764810 4.227723 4.883367 5.069379 19 H 1.094896 2.160877 2.842119 3.110765 3.882416 20 H 1.094841 2.156574 2.667848 2.515042 4.010865 21 H 2.173427 1.097476 2.173979 3.263633 2.559486 22 H 2.172917 1.097565 2.133615 2.924869 2.911107 23 H 4.531427 3.371966 2.048375 2.501722 1.010272 24 H 4.021507 2.611543 2.090621 3.179881 1.008385 25 H 4.041436 4.668137 5.722500 5.802177 6.869988 11 12 13 14 15 11 C 0.000000 12 O 1.210422 0.000000 13 O 1.358333 2.252391 0.000000 14 H 5.365955 6.369350 5.338465 0.000000 15 H 5.629263 6.725979 5.614681 1.763142 0.000000 16 H 4.786734 5.944610 4.417026 1.781406 1.782268 17 H 2.634955 3.837207 2.286035 3.347481 3.352439 18 H 2.121776 2.628731 3.225664 4.462890 4.662885 19 H 3.435971 4.167401 4.130657 5.055452 4.314981 20 H 2.747858 3.507323 3.101303 5.777852 5.162494 21 H 3.589330 3.555452 4.792632 6.721989 6.406440 22 H 2.741148 2.487542 3.804132 7.190892 6.979235 23 H 6.372608 6.276000 7.247676 9.675909 8.882497 24 H 5.582328 5.327178 6.686033 8.940230 8.404892 25 H 1.882647 2.283803 0.975969 6.184699 6.557554 16 17 18 19 20 16 H 0.000000 17 H 2.256326 0.000000 18 H 4.471046 2.935540 0.000000 19 H 4.563173 3.237030 2.507864 0.000000 20 H 4.831555 2.959955 3.074064 1.761029 0.000000 21 H 6.559439 4.895842 2.630555 2.467489 3.067239 22 H 6.694870 4.644062 2.997175 3.070207 2.575142 23 H 9.156897 7.494781 6.040710 4.649450 4.677440 24 H 8.679504 6.993347 4.966128 4.208744 4.532783 25 H 5.280194 3.229519 3.944797 4.971482 3.806965 21 22 23 24 25 21 H 0.000000 22 H 1.756390 0.000000 23 H 3.563983 3.789215 0.000000 24 H 2.339454 2.970687 1.736495 0.000000 25 H 5.328817 4.111682 7.633238 7.073320 0.000000 Framework group C1[X(C7H12N2O4)] Deg. of freedom 69 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.856865 -1.480459 0.590452 2 6 0 2.591205 -1.126871 -0.175293 3 8 0 2.220064 -1.763371 -1.154692 4 7 0 1.901960 -0.042772 0.296817 5 6 0 0.663795 0.394082 -0.328545 6 6 0 -0.571969 -0.321929 0.279116 7 6 0 -1.872889 -0.096985 -0.496271 8 6 0 -3.076579 -0.655423 0.263292 9 8 0 -3.122949 -0.711678 1.484375 10 7 0 -4.113415 -1.071111 -0.524531 11 6 0 0.499174 1.902355 -0.234923 12 8 0 -0.170504 2.572922 -0.987912 13 8 0 1.135252 2.432235 0.841972 14 1 0 4.709531 -1.421239 -0.093167 15 1 0 3.784377 -2.517376 0.932136 16 1 0 4.046675 -0.832952 1.452132 17 1 0 2.207333 0.434177 1.132422 18 1 0 0.733382 0.137253 -1.388827 19 1 0 -0.331161 -1.389943 0.291590 20 1 0 -0.712792 -0.012061 1.319706 21 1 0 -1.805379 -0.543092 -1.496713 22 1 0 -2.047259 0.975869 -0.648682 23 1 0 -4.966227 -1.370783 -0.073355 24 1 0 -4.103618 -0.979124 -1.528664 25 1 0 0.932809 3.386971 0.838501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9951612 0.4233680 0.3426082 177 basis functions, 267 primitive gaussians, 177 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 812.2863811786 Hartrees. NAtoms= 25 NActive= 25 NUniq= 25 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. SCF Done: E(RPBE+HF-PBE) = -679.956284419 A.U. after 13 cycles Convg = 0.3665D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 177 NOA= 50 NOB= 50 NVA= 127 NVB= 127 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. CalDSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 183.2900 Anisotropy = 39.7144 XX= 196.4954 YX= -9.9860 ZX= 17.9479 XY= -10.3606 YY= 172.8859 ZY= -1.5436 XZ= 16.7089 YZ= 0.2957 ZZ= 180.4887 Eigenvalues: 165.1886 174.9151 209.7663 2 C Isotropic = 60.8045 Anisotropy = 96.8007 XX= 29.4854 YX= 57.2818 ZX= -28.2296 XY= 65.4956 YY= 57.3839 ZY= -9.9410 XZ= -17.3587 YZ= -13.7020 ZZ= 95.5443 Eigenvalues: -20.4945 77.5698 125.3383 3 O Isotropic = -46.6298 Anisotropy = 644.6509 XX= -19.4011 YX= 138.5654 ZX= -208.5817 XY= 149.4789 YY= -56.9281 ZY= -319.4573 XZ= -189.1458 YZ= -274.1419 ZZ= -63.5602 Eigenvalues: -363.5982 -159.4287 383.1375 4 N Isotropic = 164.8882 Anisotropy = 118.5286 XX= 174.5257 YX= -28.7861 ZX= -33.0091 XY= -63.9919 YY= 208.2095 ZY= -22.5874 XZ= -62.1726 YZ= 2.0786 ZZ= 111.9293 Eigenvalues: 78.1971 172.5602 243.9073 5 C Isotropic = 157.7581 Anisotropy = 21.3170 XX= 165.7713 YX= -2.7897 ZX= 3.5626 XY= -2.0941 YY= 163.3393 ZY= -11.7284 XZ= -1.2655 YZ= -16.4586 ZZ= 144.1638 Eigenvalues: 136.7054 164.5995 171.9694 6 C Isotropic = 176.9034 Anisotropy = 32.5272 XX= 196.1009 YX= 9.3017 ZX= 1.5823 XY= 5.9953 YY= 165.9622 ZY= -15.4104 XZ= -3.0659 YZ= -12.9301 ZZ= 168.6470 Eigenvalues: 152.4454 179.6765 198.5882 7 C Isotropic = 176.7155 Anisotropy = 39.1808 XX= 198.9075 YX= 9.0471 ZX= -3.7955 XY= 11.0281 YY= 159.3598 ZY= -5.4286 XZ= -7.9154 YZ= -4.4663 ZZ= 171.8792 Eigenvalues: 156.1484 171.1620 202.8361 8 C Isotropic = 58.3860 Anisotropy = 103.4771 XX= 0.2425 YX= -53.0881 ZX= -2.4563 XY= -54.0271 YY= 104.8070 ZY= -2.4236 XZ= -11.0853 YZ= -3.6583 ZZ= 70.1086 Eigenvalues: -22.9126 70.7000 127.3708 9 O Isotropic = -43.7242 Anisotropy = 625.3955 XX= -86.9827 YX= -187.1680 ZX= -75.0387 XY= -190.3577 YY= 293.2103 ZY= 31.9526 XZ= -35.9489 YZ= 7.5549 ZZ= -337.4001 Eigenvalues: -349.9077 -154.4710 373.2061 10 N Isotropic = 181.3737 Anisotropy = 121.0528 XX= 233.4175 YX= 17.6165 ZX= 32.0810 XY= 9.6506 YY= 189.0449 ZY= 20.2219 XZ= 75.0962 YZ= 32.2459 ZZ= 121.6587 Eigenvalues: 95.9908 186.0548 262.0756 11 C Isotropic = 52.7845 Anisotropy = 90.1340 XX= 92.2112 YX= -30.3258 ZX= -39.7324 XY= -9.6876 YY= 16.9636 ZY= -41.8266 XZ= -28.8431 YZ= -70.1918 ZZ= 49.1787 Eigenvalues: -35.8281 81.3078 112.8739 12 O Isotropic = -60.7090 Anisotropy = 540.2130 XX= 97.2958 YX= 64.4128 ZX= -265.9586 XY= 89.1735 YY= -179.6646 ZY= -29.6836 XZ= -277.7484 YZ= -9.5785 ZZ= -99.7583 Eigenvalues: -297.6185 -183.9416 299.4330 13 O Isotropic = 161.5135 Anisotropy = 175.9445 XX= 183.6893 YX= 109.9194 ZX= 12.6043 XY= 43.5568 YY= 68.9722 ZY= 27.7559 XZ= -6.1164 YZ= 133.4562 ZZ= 231.8790 Eigenvalues: 7.5697 198.1610 278.8098 14 H Isotropic = 29.7178 Anisotropy = 9.7962 XX= 35.0703 YX= -1.1952 ZX= -3.4921 XY= -0.6864 YY= 26.0145 ZY= 0.3181 XZ= -2.4490 YZ= 0.0567 ZZ= 28.0686 Eigenvalues: 25.9064 26.9985 36.2486 15 H Isotropic = 29.7233 Anisotropy = 9.4483 XX= 27.6829 YX= -2.5629 ZX= 1.2956 XY= -1.6049 YY= 33.8634 ZY= -2.9613 XZ= 1.6812 YZ= -3.5947 ZZ= 27.6237 Eigenvalues: 25.9395 27.2083 36.0222 16 H Isotropic = 30.5049 Anisotropy = 7.8349 XX= 30.6480 YX= -0.1606 ZX= 4.2903 XY= -1.2185 YY= 28.8193 ZY= 2.4037 XZ= 3.2020 YZ= 3.6167 ZZ= 32.0473 Eigenvalues: 25.4997 30.2868 35.7281 17 H Isotropic = 26.7392 Anisotropy = 6.6983 XX= 26.6949 YX= -2.5692 ZX= 4.2512 XY= -3.3184 YY= 27.2336 ZY= 3.9428 XZ= 2.8555 YZ= 4.8611 ZZ= 26.2892 Eigenvalues: 19.4135 29.5994 31.2048 18 H Isotropic = 27.6757 Anisotropy = 5.2092 XX= 27.8643 YX= -2.2704 ZX= -0.8784 XY= -1.9901 YY= 24.2721 ZY= 0.1438 XZ= -0.4256 YZ= 0.6893 ZZ= 30.8908 Eigenvalues: 23.2804 28.5983 31.1485 19 H Isotropic = 30.1893 Anisotropy = 6.8038 XX= 32.2250 YX= -0.7934 ZX= 0.6543 XY= -1.0670 YY= 34.1167 ZY= -0.9350 XZ= 0.2601 YZ= -2.0312 ZZ= 24.2262 Eigenvalues: 23.9962 31.8465 34.7252 20 H Isotropic = 29.7111 Anisotropy = 7.4202 XX= 30.8806 YX= 2.3113 ZX= -1.5499 XY= 1.9251 YY= 24.3629 ZY= 0.1783 XZ= -1.8428 YZ= 1.2496 ZZ= 33.8899 Eigenvalues: 23.5994 30.8761 34.6579 21 H Isotropic = 30.0785 Anisotropy = 7.0867 XX= 31.3626 YX= 1.3479 ZX= 1.2137 XY= 1.3415 YY= 25.8191 ZY= 2.3947 XZ= 1.2119 YZ= 3.3439 ZZ= 33.0539 Eigenvalues: 24.7007 30.7319 34.8030 22 H Isotropic = 29.6145 Anisotropy = 6.3542 XX= 31.4332 YX= 0.6720 ZX= 1.9126 XY= 0.1144 YY= 32.8879 ZY= -2.6328 XZ= 0.9276 YZ= -3.3553 ZZ= 24.5225 Eigenvalues: 23.2950 31.6979 33.8507 23 H Isotropic = 28.1191 Anisotropy = 15.9477 XX= 36.8189 YX= 4.8425 ZX= -4.2925 XY= 4.3124 YY= 25.4659 ZY= -1.4876 XZ= 0.0340 YZ= -0.2491 ZZ= 22.0724 Eigenvalues: 21.7504 23.8559 38.7509 24 H Isotropic = 27.5214 Anisotropy = 9.9751 XX= 27.4782 YX= 1.7547 ZX= 3.2996 XY= 1.6674 YY= 22.8484 ZY= 0.6060 XZ= 3.4680 YZ= 0.7814 ZZ= 32.2375 Eigenvalues: 22.2645 26.1281 34.1714 25 H Isotropic = 26.5136 Anisotropy = 13.6491 XX= 23.1784 YX= 2.8394 ZX= -1.7988 XY= 0.9441 YY= 33.6372 ZY= 3.6277 XZ= -2.4214 YZ= 6.2122 ZZ= 22.7252 Eigenvalues: 19.0919 24.8359 35.6130 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17998 -19.12432 -19.07580 -19.07528 -14.34622 Alpha occ. eigenvalues -- -14.33452 -10.32393 -10.27667 -10.27478 -10.23521 Alpha occ. eigenvalues -- -10.18457 -10.18384 -10.18181 -1.16158 -1.07354 Alpha occ. eigenvalues -- -1.07078 -1.06971 -0.95622 -0.92531 -0.83167 Alpha occ. eigenvalues -- -0.77903 -0.74066 -0.67897 -0.62911 -0.60359 Alpha occ. eigenvalues -- -0.59155 -0.55917 -0.54178 -0.50271 -0.50102 Alpha occ. eigenvalues -- -0.49434 -0.48534 -0.46138 -0.45629 -0.45176 Alpha occ. eigenvalues -- -0.42331 -0.42014 -0.40876 -0.39893 -0.39414 Alpha occ. eigenvalues -- -0.39164 -0.36865 -0.36317 -0.35076 -0.33253 Alpha occ. eigenvalues -- -0.29706 -0.26575 -0.25726 -0.25092 -0.24782 Alpha virt. eigenvalues -- 0.00785 0.04426 0.05186 0.09544 0.11586 Alpha virt. eigenvalues -- 0.12936 0.14952 0.16034 0.16457 0.18095 Alpha virt. eigenvalues -- 0.18812 0.19403 0.20676 0.20854 0.22325 Alpha virt. eigenvalues -- 0.22973 0.23334 0.26117 0.27434 0.28751 Alpha virt. eigenvalues -- 0.30362 0.34530 0.38932 0.40941 0.44921 Alpha virt. eigenvalues -- 0.45717 0.47026 0.66173 0.69364 0.70498 Alpha virt. eigenvalues -- 0.71504 0.72920 0.74075 0.74289 0.76178 Alpha virt. eigenvalues -- 0.77379 0.78413 0.79713 0.81316 0.82380 Alpha virt. eigenvalues -- 0.83118 0.86462 0.87749 0.89429 0.91633 Alpha virt. eigenvalues -- 0.93156 0.96749 0.97228 0.99097 1.01654 Alpha virt. eigenvalues -- 1.04620 1.06628 1.07649 1.10097 1.11453 Alpha virt. eigenvalues -- 1.11640 1.12261 1.14208 1.16545 1.19375 Alpha virt. eigenvalues -- 1.22229 1.24580 1.27826 1.30526 1.33564 Alpha virt. eigenvalues -- 1.37545 1.44986 1.53703 1.56121 1.58614 Alpha virt. eigenvalues -- 1.59685 1.60061 1.62109 1.63199 1.64036 Alpha virt. eigenvalues -- 1.65628 1.67029 1.71034 1.72504 1.76144 Alpha virt. eigenvalues -- 1.80682 1.90974 1.91237 1.94024 1.98592 Alpha virt. eigenvalues -- 2.01531 2.02532 2.03553 2.03866 2.05659 Alpha virt. eigenvalues -- 2.11057 2.12903 2.18282 2.19182 2.22221 Alpha virt. eigenvalues -- 2.23002 2.27995 2.28870 2.31191 2.31936 Alpha virt. eigenvalues -- 2.34557 2.36837 2.39659 2.47012 2.47855 Alpha virt. eigenvalues -- 2.51691 2.52045 2.57094 2.58315 2.59838 Alpha virt. eigenvalues -- 2.63755 2.64981 2.65220 2.66925 2.71751 Alpha virt. eigenvalues -- 2.74283 2.74725 2.77552 2.86190 2.89148 Alpha virt. eigenvalues -- 2.97292 3.00766 3.02271 3.18857 3.40124 Alpha virt. eigenvalues -- 3.44497 3.48117 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.469088 2 C 0.621813 3 O -0.524589 4 N -0.638590 5 C -0.113156 6 C -0.255300 7 C -0.405986 8 C 0.645751 9 O -0.521693 10 N -0.602320 11 C 0.687220 12 O -0.493548 13 O -0.477292 14 H 0.193764 15 H 0.193593 16 H 0.137159 17 H 0.256599 18 H 0.235100 19 H 0.198535 20 H 0.186110 21 H 0.163302 22 H 0.209643 23 H 0.246433 24 H 0.235490 25 H 0.291049 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.055428 2 C 0.621813 3 O -0.524589 4 N -0.381991 5 C 0.121944 6 C 0.129346 7 C -0.033041 8 C 0.645751 9 O -0.521693 10 N -0.120397 11 C 0.687220 12 O -0.493548 13 O -0.186243 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 24 H 0.000000 25 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 3261.0633 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1368 Y= 1.7020 Z= 0.2481 Tot= 1.7255 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C7H12N2O4\MILO\27-Sep-2006\0\\# T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\N_acetyl_L_glutamine _680315\\0,1\C,0,2.7221543578,-3.0840704725,-0.7029833138\C,0,1.930194 292,-1.818112355,-0.9918310084\O,0,1.6204724949,-1.4859091257,-2.13016 89702\N,0,1.5975428838,-1.0697060715,0.1047305768\C,0,0.8241402825,0.1 550464625,-0.0248863794\C,0,-0.7024980003,-0.1195594946,0.0299020341\C ,0,-1.5713161575,1.0831007376,-0.3482299665\C,0,-3.0506132595,0.807474 5751,-0.077363373\O,0,-3.4346090457,0.0626238011,0.8137618875\N,0,-3.9 204736919,1.4738824031,-0.8945139142\C,0,1.2162373614,1.1714478765,1.0 352750917\O,0,1.0693807363,2.3685967027,0.9333503844\O,0,1.696109411,0 .5901578769,2.1652726931\H,0,3.6828091707,-3.024402685,-1.2240028081\H ,0,2.1804621713,-3.9407850722,-1.115062195\H,0,2.9057170343,-3.2563417 015,0.3621051945\H,0,1.8270783788,-1.391725293,1.0334860778\H,0,1.0695 111848,0.5863329496,-0.9989438476\H,0,-0.8903929144,-0.9427402796,-0.6 671393293\H,0,-0.9862378387,-0.4716459767,1.0269994774\H,0,-1.41423709 3,1.35444338,-1.3999675475\H,0,-1.285647779,1.9628034215,0.2426728674\ H,0,-4.9097965401,1.3939794856,-0.7060828269\H,0,-3.6128305687,2.12951 07529,-1.5961882211\H,0,1.873458421,1.3156186798,2.793580053\\Version= IA64L-G03RevC.02\State=1-A\HF=-679.9562844\RMSD=3.665e-09\Dipole=0.272 2085,0.3601383,0.5069907\PG=C01 [X(C7H12N2O4)]\\@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 2 minutes 0.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 61 Scr= 1 Normal termination of Gaussian 03 at Wed Sep 27 09:45:23 2006.