Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11948.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 11949. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- ---------------- L_histidine_3435 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.2881 0.6924 0.8045 C -1.5964 2.7281 0.7975 C -0.0095 -0.506 0.7992 C -0.8962 0.6711 0.812 C 0.9057 -0.5809 -0.4564 C 1.8032 -1.724 -0.4976 N 0.0733 -0.5502 -1.6721 N -0.5037 1.9525 0.8114 N -2.7026 1.9676 0.7948 O 2.5972 -1.8607 -1.4209 O 1.8273 -2.5897 0.3662 H -2.8995 -0.1264 0.8007 H -1.5873 3.7483 0.788 H 0.6026 -0.4658 1.7041 H -0.6128 -1.4169 0.8581 H 1.5289 0.3184 -0.477 H 0.6891 -0.5608 -2.4878 H -0.4851 -1.4059 -1.6932 H 0.4151 2.2639 0.8137 H 3.1388 -2.5549 -1.4452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3921 estimate D2E/DX2 ! ! R2 R(1,9) 1.3409 estimate D2E/DX2 ! ! R3 R(1,12) 1.0219 estimate D2E/DX2 ! ! R4 R(2,8) 1.3401 estimate D2E/DX2 ! ! R5 R(2,9) 1.3424 estimate D2E/DX2 ! ! R6 R(2,13) 1.0203 estimate D2E/DX2 ! ! R7 R(3,4) 1.4738 estimate D2E/DX2 ! ! R8 R(3,5) 1.5555 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 estimate D2E/DX2 ! ! R10 R(3,15) 1.0942 estimate D2E/DX2 ! ! R11 R(4,8) 1.3402 estimate D2E/DX2 ! ! R12 R(5,6) 1.4539 estimate D2E/DX2 ! ! R13 R(5,7) 1.4737 estimate D2E/DX2 ! ! R14 R(5,16) 1.0943 estimate D2E/DX2 ! ! R15 R(6,10) 1.2254 estimate D2E/DX2 ! ! R16 R(6,11) 1.2232 estimate D2E/DX2 ! ! R17 R(7,17) 1.0221 estimate D2E/DX2 ! ! R18 R(7,18) 1.022 estimate D2E/DX2 ! ! R19 R(8,19) 0.9701 estimate D2E/DX2 ! ! R20 R(10,20) 0.8808 estimate D2E/DX2 ! ! A1 A(4,1,9) 108.8849 estimate D2E/DX2 ! ! A2 A(4,1,12) 125.8726 estimate D2E/DX2 ! ! A3 A(9,1,12) 125.2414 estimate D2E/DX2 ! ! A4 A(8,2,9) 110.1248 estimate D2E/DX2 ! ! A5 A(8,2,13) 124.859 estimate D2E/DX2 ! ! A6 A(9,2,13) 125.016 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.5439 estimate D2E/DX2 ! ! A8 A(4,3,14) 107.4764 estimate D2E/DX2 ! ! A9 A(4,3,15) 109.434 estimate D2E/DX2 ! ! A10 A(5,3,14) 109.9063 estimate D2E/DX2 ! ! A11 A(5,3,15) 109.1335 estimate D2E/DX2 ! ! A12 A(14,3,15) 107.1442 estimate D2E/DX2 ! ! A13 A(1,4,3) 127.8614 estimate D2E/DX2 ! ! A14 A(1,4,8) 106.153 estimate D2E/DX2 ! ! A15 A(3,4,8) 125.9776 estimate D2E/DX2 ! ! A16 A(3,5,6) 115.0819 estimate D2E/DX2 ! ! A17 A(3,5,7) 109.4232 estimate D2E/DX2 ! ! A18 A(3,5,16) 108.1002 estimate D2E/DX2 ! ! A19 A(6,5,7) 109.9791 estimate D2E/DX2 ! ! A20 A(6,5,16) 107.0994 estimate D2E/DX2 ! ! A21 A(7,5,16) 106.7993 estimate D2E/DX2 ! ! A22 A(5,6,10) 120.5997 estimate D2E/DX2 ! ! A23 A(5,6,11) 123.2706 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.1278 estimate D2E/DX2 ! ! A25 A(5,7,17) 108.5316 estimate D2E/DX2 ! ! A26 A(5,7,18) 107.9513 estimate D2E/DX2 ! ! A27 A(17,7,18) 107.6996 estimate D2E/DX2 ! ! A28 A(2,8,4) 108.3363 estimate D2E/DX2 ! ! A29 A(2,8,19) 125.9096 estimate D2E/DX2 ! ! A30 A(4,8,19) 125.7525 estimate D2E/DX2 ! ! A31 A(1,9,2) 106.5001 estimate D2E/DX2 ! ! A32 A(6,10,20) 120.4724 estimate D2E/DX2 ! ! D1 D(9,1,4,3) -178.7972 estimate D2E/DX2 ! ! D2 D(9,1,4,8) 0.2163 estimate D2E/DX2 ! ! D3 D(12,1,4,3) 0.8306 estimate D2E/DX2 ! ! D4 D(12,1,4,8) 179.8442 estimate D2E/DX2 ! ! D5 D(4,1,9,2) -0.0585 estimate D2E/DX2 ! ! D6 D(12,1,9,2) -179.6893 estimate D2E/DX2 ! ! D7 D(9,2,8,4) 0.265 estimate D2E/DX2 ! ! D8 D(9,2,8,19) 179.8324 estimate D2E/DX2 ! ! D9 D(13,2,8,4) -179.5938 estimate D2E/DX2 ! ! D10 D(13,2,8,19) -0.0265 estimate D2E/DX2 ! ! D11 D(8,2,9,1) -0.1243 estimate D2E/DX2 ! ! D12 D(13,2,9,1) 179.7343 estimate D2E/DX2 ! ! D13 D(5,3,4,1) 117.973 estimate D2E/DX2 ! ! D14 D(5,3,4,8) -60.8561 estimate D2E/DX2 ! ! D15 D(14,3,4,1) -120.2537 estimate D2E/DX2 ! ! D16 D(14,3,4,8) 60.9172 estimate D2E/DX2 ! ! D17 D(15,3,4,1) -4.2263 estimate D2E/DX2 ! ! D18 D(15,3,4,8) 176.9445 estimate D2E/DX2 ! ! D19 D(4,3,5,6) 179.4887 estimate D2E/DX2 ! ! D20 D(4,3,5,7) -56.1052 estimate D2E/DX2 ! ! D21 D(4,3,5,16) 59.85 estimate D2E/DX2 ! ! D22 D(14,3,5,6) 59.0787 estimate D2E/DX2 ! ! D23 D(14,3,5,7) -176.5151 estimate D2E/DX2 ! ! D24 D(14,3,5,16) -60.5599 estimate D2E/DX2 ! ! D25 D(15,3,5,6) -58.1455 estimate D2E/DX2 ! ! D26 D(15,3,5,7) 66.2607 estimate D2E/DX2 ! ! D27 D(15,3,5,16) -177.7841 estimate D2E/DX2 ! ! D28 D(1,4,8,2) -0.2888 estimate D2E/DX2 ! ! D29 D(1,4,8,19) -179.857 estimate D2E/DX2 ! ! D30 D(3,4,8,2) 178.7488 estimate D2E/DX2 ! ! D31 D(3,4,8,19) -0.8194 estimate D2E/DX2 ! ! D32 D(3,5,6,10) -177.761 estimate D2E/DX2 ! ! D33 D(3,5,6,11) 1.7176 estimate D2E/DX2 ! ! D34 D(7,5,6,10) 58.1251 estimate D2E/DX2 ! ! D35 D(7,5,6,11) -122.3964 estimate D2E/DX2 ! ! D36 D(16,5,6,10) -57.5706 estimate D2E/DX2 ! ! D37 D(16,5,6,11) 121.908 estimate D2E/DX2 ! ! D38 D(3,5,7,17) 177.6783 estimate D2E/DX2 ! ! D39 D(3,5,7,18) -65.856 estimate D2E/DX2 ! ! D40 D(6,5,7,17) -54.9868 estimate D2E/DX2 ! ! D41 D(6,5,7,18) 61.4789 estimate D2E/DX2 ! ! D42 D(16,5,7,17) 60.8982 estimate D2E/DX2 ! ! D43 D(16,5,7,18) 177.3638 estimate D2E/DX2 ! ! D44 D(5,6,10,20) -179.8497 estimate D2E/DX2 ! ! D45 D(11,6,10,20) 0.6359 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 107 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.150017 0.000000 3 C 2.574531 3.602452 0.000000 4 C 1.392083 2.172956 1.473759 0.000000 5 C 3.662174 4.333849 1.555549 2.534401 0.000000 6 C 4.926783 5.749414 2.539901 3.839052 1.453919 7 N 3.640579 4.431035 2.473082 2.932960 1.473689 8 N 2.184487 1.340053 2.507709 1.340165 3.164149 9 N 1.340910 1.342403 3.656707 2.223576 4.591316 10 O 5.944483 6.600353 3.682247 4.857952 2.330090 11 O 5.282121 6.339301 2.811250 4.271886 2.358240 12 H 1.021889 3.137873 2.914824 2.156234 4.033165 13 H 3.135270 1.020285 4.537471 3.153943 5.148354 14 H 3.241428 3.982276 1.093218 2.082015 2.184692 15 H 2.694188 4.260536 1.094157 2.107649 2.175465 16 H 4.043712 4.147108 2.162174 2.768940 1.094323 17 H 4.612317 5.180113 3.360865 3.862568 2.043014 18 H 3.727221 4.952629 2.692225 3.280085 2.035835 19 H 3.126817 2.064431 2.802292 2.063134 3.153844 20 H 6.712477 7.440559 4.375742 5.637664 3.140245 6 7 8 9 10 6 C 0.000000 7 N 2.397876 0.000000 8 N 4.533423 3.572703 0.000000 9 N 5.966611 4.486706 2.199015 0.000000 10 O 1.225400 2.854923 5.398077 6.903122 0.000000 11 O 1.223179 3.375018 5.124778 6.439928 2.077959 12 H 5.133546 3.889973 3.172034 2.103245 6.177136 13 H 6.564627 5.223676 2.097530 2.101150 7.338267 14 H 2.805707 3.418480 2.805172 4.203880 3.961035 15 H 2.787344 2.761126 3.371489 3.978205 3.961679 16 H 2.060840 2.074006 2.908904 4.716241 2.603976 17 H 2.560303 1.022100 4.315573 5.354615 2.543396 18 H 2.601339 1.021997 4.189537 4.742146 3.127549 19 H 4.421502 3.770303 0.970138 3.131805 5.173715 20 H 1.836346 3.669822 6.219060 7.719622 0.880815 11 12 13 14 15 11 O 0.000000 12 H 5.347829 0.000000 13 H 7.211633 4.090884 0.000000 14 H 2.792994 3.632634 4.836687 0.000000 15 H 2.751638 2.626344 5.256791 1.759973 0.000000 16 H 3.042544 4.630453 4.803659 2.496037 3.062783 17 H 3.682017 4.886818 5.872070 4.193868 3.690921 18 H 3.315072 3.699457 5.825545 3.688974 2.554518 19 H 5.074643 4.086597 2.492731 2.877365 3.821889 20 H 2.236608 6.884965 8.188622 4.551345 4.546948 16 17 18 19 20 16 H 0.000000 17 H 2.349803 0.000000 18 H 2.916942 1.650554 0.000000 19 H 2.586779 4.353609 4.534572 0.000000 20 H 3.432935 3.326331 3.809771 5.978462 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286466 0.717989 0.854428 2 6 0 -3.200419 -0.583955 -0.592016 3 6 0 0.071869 0.861788 -0.168210 4 6 0 -1.332122 0.417081 -0.113341 5 6 0 1.096749 -0.306558 -0.102483 6 6 0 2.492953 0.094038 -0.165880 7 7 0 0.855862 -1.101878 1.114561 8 7 0 -1.937531 -0.389587 -0.995842 9 7 0 -3.431234 0.092364 0.544365 10 8 0 3.383984 -0.747189 -0.163475 11 8 0 2.853899 1.260812 -0.233135 12 1 0 -2.142472 1.312696 1.672870 13 1 0 -3.885198 -1.163896 -1.077535 14 1 0 0.203233 1.420252 -1.098795 15 1 0 0.266255 1.556090 0.654796 16 1 0 0.912901 -0.968411 -0.954360 17 1 0 1.510175 -1.887033 1.124335 18 1 0 1.065698 -0.512470 1.922674 19 1 0 -1.528091 -0.772261 -1.787732 20 1 0 4.229356 -0.502545 -0.199948 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2658216 0.5336450 0.5203046 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 613.3441723577 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.699977800 A.U. after 15 cycles Convg = 0.9916D-08 -V/T = 2.0070 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20884 -19.11768 -14.38509 -14.33279 -14.29447 Alpha occ. eigenvalues -- -10.31363 -10.23932 -10.21834 -10.20239 -10.20033 Alpha occ. eigenvalues -- -10.17341 -1.17697 -1.01791 -1.00777 -0.91085 Alpha occ. eigenvalues -- -0.86616 -0.78482 -0.74976 -0.70397 -0.64170 Alpha occ. eigenvalues -- -0.61987 -0.59242 -0.54284 -0.52158 -0.51516 Alpha occ. eigenvalues -- -0.49065 -0.47928 -0.45571 -0.43283 -0.42593 Alpha occ. eigenvalues -- -0.40994 -0.40520 -0.39055 -0.37780 -0.36394 Alpha occ. eigenvalues -- -0.31430 -0.28240 -0.27363 -0.24570 -0.24146 Alpha occ. eigenvalues -- -0.20386 Alpha virt. eigenvalues -- 0.00810 0.03740 0.06783 0.07612 0.08554 Alpha virt. eigenvalues -- 0.09747 0.11757 0.13758 0.15515 0.16920 Alpha virt. eigenvalues -- 0.17543 0.19749 0.21193 0.23644 0.24646 Alpha virt. eigenvalues -- 0.25845 0.27540 0.31337 0.33092 0.37196 Alpha virt. eigenvalues -- 0.39231 0.41170 0.47738 0.52371 0.53254 Alpha virt. eigenvalues -- 0.53819 0.55493 0.56337 0.58651 0.59403 Alpha virt. eigenvalues -- 0.60663 0.62889 0.64352 0.64700 0.65225 Alpha virt. eigenvalues -- 0.66315 0.68317 0.68807 0.71439 0.75793 Alpha virt. eigenvalues -- 0.77297 0.78589 0.80449 0.81530 0.83767 Alpha virt. eigenvalues -- 0.84928 0.85058 0.86005 0.86951 0.87781 Alpha virt. eigenvalues -- 0.88889 0.89720 0.91287 0.91724 0.94048 Alpha virt. eigenvalues -- 0.94430 0.95750 0.97067 0.97730 1.00615 Alpha virt. eigenvalues -- 1.01535 1.04742 1.12215 1.13390 1.15907 Alpha virt. eigenvalues -- 1.17733 1.25688 1.28193 1.31757 1.35329 Alpha virt. eigenvalues -- 1.36450 1.38475 1.39604 1.42722 1.48370 Alpha virt. eigenvalues -- 1.49492 1.50110 1.53884 1.56689 1.57474 Alpha virt. eigenvalues -- 1.59332 1.63943 1.65175 1.70474 1.76708 Alpha virt. eigenvalues -- 1.78697 1.80841 1.82416 1.85800 1.87428 Alpha virt. eigenvalues -- 1.89259 1.91376 1.95735 1.97073 2.00378 Alpha virt. eigenvalues -- 2.02378 2.07399 2.08503 2.10012 2.11679 Alpha virt. eigenvalues -- 2.15363 2.16712 2.18856 2.22514 2.25336 Alpha virt. eigenvalues -- 2.26200 2.27675 2.31638 2.36009 2.38561 Alpha virt. eigenvalues -- 2.40638 2.42944 2.46356 2.49469 2.54545 Alpha virt. eigenvalues -- 2.59577 2.62186 2.62410 2.65519 2.69742 Alpha virt. eigenvalues -- 2.69879 2.72758 2.75225 2.84977 2.89808 Alpha virt. eigenvalues -- 2.93580 3.03421 3.06351 3.08372 3.18556 Alpha virt. eigenvalues -- 3.21244 3.79231 3.92519 3.96714 4.06765 Alpha virt. eigenvalues -- 4.16937 4.21110 4.28069 4.29228 4.39040 Alpha virt. eigenvalues -- 4.53682 4.68541 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.041585 2 C 0.186514 3 C -0.343820 4 C 0.348343 5 C -0.075694 6 C 0.537142 7 N -0.692291 8 N -0.587236 9 N -0.436069 10 O -0.485489 11 O -0.505689 12 H 0.119733 13 H 0.148453 14 H 0.162007 15 H 0.168781 16 H 0.146090 17 H 0.309995 18 H 0.303536 19 H 0.321484 20 H 0.415798 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.078148 2 C 0.334967 3 C -0.013032 4 C 0.348343 5 C 0.070396 6 C 0.537142 7 N -0.078761 8 N -0.265752 9 N -0.436069 10 O -0.069691 11 O -0.505689 12 H 0.000000 13 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2120.2672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.1036 Y= -2.6423 Z= -2.2202 Tot= 5.3619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.147994172 RMS 0.023649193 Step number 1 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00717 0.01113 0.01376 0.01760 Eigenvalues --- 0.01965 0.02280 0.02349 0.02472 0.02476 Eigenvalues --- 0.02484 0.04001 0.04093 0.04264 0.04598 Eigenvalues --- 0.05178 0.05395 0.06926 0.09676 0.12983 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17822 0.18923 0.21980 0.22657 Eigenvalues --- 0.23442 0.24994 0.25000 0.25000 0.27185 Eigenvalues --- 0.34318 0.34337 0.34443 0.35294 0.35302 Eigenvalues --- 0.37736 0.43219 0.44005 0.44021 0.44038 Eigenvalues --- 0.44293 0.50062 0.53275 0.53349 0.56976 Eigenvalues --- 0.57080 0.76692 0.93030 0.939881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Quadratic step=5.644D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.178D-01. Angle between NR and scaled steps= 27.76 degrees. Angle between quadratic step and forces= 21.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03719439 RMS(Int)= 0.00088848 Iteration 2 RMS(Cart)= 0.00147747 RMS(Int)= 0.00005041 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00005038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 -0.00512 0.00000 -0.00737 -0.00731 2.62335 R2 2.53395 0.02912 0.00000 0.03557 0.03561 2.56956 R3 1.93109 0.05081 0.00000 0.07720 0.07720 2.00829 R4 2.53233 0.02985 0.00000 0.03858 0.03852 2.57086 R5 2.53677 -0.02066 0.00000 -0.02728 -0.02731 2.50946 R6 1.92806 0.05122 0.00000 0.07753 0.07753 2.00559 R7 2.78500 0.01776 0.00000 0.03112 0.03112 2.81612 R8 2.93956 -0.00721 0.00000 -0.01472 -0.01472 2.92484 R9 2.06588 0.00371 0.00000 0.00660 0.00660 2.07249 R10 2.06766 -0.00041 0.00000 -0.00072 -0.00072 2.06693 R11 2.53255 0.02960 0.00000 0.03895 0.03895 2.57149 R12 2.74751 0.04066 0.00000 0.06831 0.06831 2.81582 R13 2.78487 0.00660 0.00000 0.01156 0.01156 2.79643 R14 2.06797 0.00504 0.00000 0.00898 0.00898 2.07695 R15 2.31567 0.14799 0.00000 0.12890 0.12890 2.44458 R16 2.31147 0.02529 0.00000 0.02184 0.02184 2.33332 R17 1.93149 -0.00267 0.00000 -0.00406 -0.00406 1.92743 R18 1.93129 -0.00153 0.00000 -0.00232 -0.00232 1.92897 R19 1.83330 0.04091 0.00000 0.05445 0.05445 1.88775 R20 1.66450 0.11562 0.00000 0.11741 0.11741 1.78191 A1 1.90040 0.01509 0.00000 0.03214 0.03222 1.93262 A2 2.19689 -0.00324 0.00000 -0.00466 -0.00471 2.19218 A3 2.18587 -0.01185 0.00000 -0.02746 -0.02750 2.15837 A4 1.92204 0.00383 0.00000 0.00829 0.00821 1.93025 A5 2.17920 -0.00368 0.00000 -0.00881 -0.00877 2.17043 A6 2.18194 -0.00015 0.00000 0.00052 0.00056 2.18250 A7 1.98171 0.00133 0.00000 0.00383 0.00384 1.98555 A8 1.87582 0.00711 0.00000 0.02295 0.02300 1.89881 A9 1.90998 -0.00174 0.00000 -0.00455 -0.00454 1.90545 A10 1.91823 -0.00598 0.00000 -0.01706 -0.01713 1.90110 A11 1.90474 0.00026 0.00000 -0.00071 -0.00074 1.90400 A12 1.87002 -0.00107 0.00000 -0.00478 -0.00486 1.86516 A13 2.23160 0.01495 0.00000 0.03085 0.03083 2.26243 A14 1.85272 -0.01474 0.00000 -0.02926 -0.02921 1.82351 A15 2.19872 -0.00021 0.00000 -0.00155 -0.00158 2.19714 A16 2.00856 -0.01247 0.00000 -0.03153 -0.03153 1.97703 A17 1.90980 0.00309 0.00000 0.00751 0.00765 1.91745 A18 1.88670 0.00319 0.00000 0.00726 0.00724 1.89394 A19 1.91950 0.00812 0.00000 0.02087 0.02092 1.94042 A20 1.86924 0.00237 0.00000 0.00597 0.00594 1.87518 A21 1.86400 -0.00399 0.00000 -0.00925 -0.00933 1.85467 A22 2.10486 -0.04038 0.00000 -0.08632 -0.08633 2.01854 A23 2.15148 -0.00626 0.00000 -0.01337 -0.01338 2.13810 A24 2.02681 0.04665 0.00000 0.09975 0.09974 2.12655 A25 1.89423 0.00427 0.00000 0.01142 0.01138 1.90562 A26 1.88410 0.00436 0.00000 0.01167 0.01163 1.89574 A27 1.87971 -0.00355 0.00000 -0.00912 -0.00921 1.87050 A28 1.89083 0.00019 0.00000 0.00387 0.00381 1.89464 A29 2.19754 -0.00019 0.00000 -0.00219 -0.00216 2.19538 A30 2.19479 0.00000 0.00000 -0.00167 -0.00164 2.19315 A31 1.85878 -0.00438 0.00000 -0.01504 -0.01503 1.84375 A32 2.10264 -0.03160 0.00000 -0.08365 -0.08365 2.01899 D1 -3.12060 -0.00092 0.00000 -0.00398 -0.00399 -3.12459 D2 0.00378 -0.00044 0.00000 -0.00188 -0.00189 0.00188 D3 0.01450 -0.00031 0.00000 -0.00136 -0.00134 0.01316 D4 3.13887 0.00017 0.00000 0.00074 0.00076 3.13964 D5 -0.00102 0.00037 0.00000 0.00159 0.00161 0.00059 D6 -3.13617 -0.00027 0.00000 -0.00112 -0.00108 -3.13725 D7 0.00463 -0.00007 0.00000 -0.00038 -0.00040 0.00423 D8 3.13867 0.00032 0.00000 0.00118 0.00116 3.13982 D9 -3.13450 -0.00036 0.00000 -0.00148 -0.00148 -3.13598 D10 -0.00046 0.00003 0.00000 0.00007 0.00008 -0.00039 D11 -0.00217 -0.00020 0.00000 -0.00078 -0.00075 -0.00292 D12 3.13695 0.00009 0.00000 0.00032 0.00032 3.13728 D13 2.05902 0.00066 0.00000 0.00099 0.00097 2.05999 D14 -1.06214 0.00017 0.00000 -0.00135 -0.00140 -1.06354 D15 -2.09882 -0.00102 0.00000 -0.00190 -0.00184 -2.10066 D16 1.06321 -0.00151 0.00000 -0.00424 -0.00421 1.05899 D17 -0.07376 0.00068 0.00000 0.00261 0.00262 -0.07114 D18 3.08826 0.00020 0.00000 0.00027 0.00025 3.08852 D19 3.13267 -0.00003 0.00000 0.00152 0.00151 3.13418 D20 -0.97922 0.00397 0.00000 0.01185 0.01182 -0.96740 D21 1.04458 0.00265 0.00000 0.00889 0.00887 1.05345 D22 1.03112 -0.00576 0.00000 -0.01827 -0.01821 1.01291 D23 -3.08077 -0.00176 0.00000 -0.00793 -0.00790 -3.08867 D24 -1.05697 -0.00309 0.00000 -0.01090 -0.01085 -1.06782 D25 -1.01483 -0.00117 0.00000 -0.00223 -0.00225 -1.01708 D26 1.15647 0.00283 0.00000 0.00810 0.00806 1.16453 D27 -3.10292 0.00151 0.00000 0.00514 0.00511 -3.09781 D28 -0.00504 0.00035 0.00000 0.00144 0.00144 -0.00360 D29 -3.13910 -0.00004 0.00000 -0.00011 -0.00010 -3.13920 D30 3.11976 0.00101 0.00000 0.00391 0.00387 3.12363 D31 -0.01430 0.00063 0.00000 0.00236 0.00233 -0.01198 D32 -3.10251 0.00049 0.00000 0.00056 0.00053 -3.10198 D33 0.02998 0.00246 0.00000 0.00878 0.00865 0.03862 D34 1.01447 -0.00081 0.00000 -0.00260 -0.00243 1.01204 D35 -2.13622 0.00117 0.00000 0.00563 0.00568 -2.13054 D36 -1.00480 -0.00158 0.00000 -0.00573 -0.00570 -1.01050 D37 2.12770 0.00039 0.00000 0.00250 0.00241 2.13011 D38 3.10107 0.00379 0.00000 0.00966 0.00958 3.11065 D39 -1.14940 0.00419 0.00000 0.01118 0.01116 -1.13825 D40 -0.95970 -0.00414 0.00000 -0.01036 -0.01032 -0.97002 D41 1.07301 -0.00374 0.00000 -0.00884 -0.00875 1.06426 D42 1.06287 0.00061 0.00000 0.00228 0.00225 1.06512 D43 3.09558 0.00102 0.00000 0.00381 0.00382 3.09940 D44 -3.13897 0.00108 0.00000 0.00463 0.00480 -3.13417 D45 0.01110 -0.00054 0.00000 -0.00253 -0.00270 0.00840 Item Value Threshold Converged? Maximum Force 0.147994 0.002500 NO RMS Force 0.023649 0.001667 NO Maximum Displacement 0.124624 0.010000 NO RMS Displacement 0.036607 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141474 0.000000 3 C 2.605151 3.653628 0.000000 4 C 1.388216 2.209226 1.490228 0.000000 5 C 3.683631 4.381916 1.547758 2.544649 0.000000 6 C 4.969684 5.824810 2.537420 3.867687 1.490068 7 N 3.669147 4.475310 2.478245 2.944648 1.479807 8 N 2.173360 1.360439 2.539669 1.360775 3.190945 9 N 1.359753 1.327951 3.715638 2.261074 4.642488 10 O 5.999929 6.668299 3.712047 4.898733 2.358547 11 O 5.296294 6.385167 2.791612 4.273798 2.392111 12 H 1.062741 3.162502 2.970972 2.185020 4.082592 13 H 3.170674 1.061310 4.622329 3.227371 5.227443 14 H 3.284882 4.052026 1.096712 2.115803 2.167806 15 H 2.736126 4.308521 1.093774 2.118448 2.167785 16 H 4.064955 4.201479 2.164232 2.788685 1.099074 17 H 4.638999 5.228698 3.365955 3.877474 2.054766 18 H 3.753743 4.985504 2.703760 3.286257 2.048483 19 H 3.145226 2.106677 2.844354 2.105821 3.185621 20 H 6.810563 7.559524 4.437456 5.720108 3.212339 6 7 8 9 10 6 C 0.000000 7 N 2.450167 0.000000 8 N 4.586605 3.594846 0.000000 9 N 6.042564 4.541319 2.210259 0.000000 10 O 1.293614 2.870285 5.445320 6.979953 0.000000 11 O 1.234738 3.426441 5.154764 6.484426 2.209843 12 H 5.195652 3.942518 3.204468 2.140204 6.262239 13 H 6.673186 5.299313 2.146351 2.123328 7.429825 14 H 2.767251 3.418610 2.854517 4.277298 3.971988 15 H 2.770478 2.769143 3.400701 4.042308 3.995366 16 H 2.099979 2.075771 2.940253 4.767786 2.611840 17 H 2.623580 1.019954 4.342541 5.408433 2.546419 18 H 2.656400 1.020768 4.207069 4.788730 3.165563 19 H 4.478323 3.797858 0.998952 3.167483 5.213780 20 H 1.902569 3.740012 6.315493 7.844322 0.942946 11 12 13 14 15 11 O 0.000000 12 H 5.376125 0.000000 13 H 7.293041 4.155956 0.000000 14 H 2.732849 3.700942 4.936939 0.000000 15 H 2.711752 2.685545 5.342029 1.759311 0.000000 16 H 3.083442 4.685600 4.883305 2.488705 3.064266 17 H 3.751365 4.935829 5.950000 4.191911 3.694837 18 H 3.376365 3.742607 5.892278 3.698631 2.571459 19 H 5.116221 4.148958 2.544378 2.929857 3.864198 20 H 2.362078 7.005886 8.334112 4.584087 4.603191 16 17 18 19 20 16 H 0.000000 17 H 2.358543 0.000000 18 H 2.924956 1.642269 0.000000 19 H 2.614425 4.383483 4.564162 0.000000 20 H 3.494279 3.391637 3.893118 6.068575 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302671 0.699869 0.855010 2 6 0 -3.238709 -0.567198 -0.595605 3 6 0 0.095264 0.859541 -0.150587 4 6 0 -1.328717 0.423703 -0.094879 5 6 0 1.107825 -0.310076 -0.102937 6 6 0 2.527624 0.137202 -0.169402 7 7 0 0.863768 -1.137694 1.099275 8 7 0 -1.953690 -0.377477 -0.999991 9 7 0 -3.473322 0.085718 0.536699 10 8 0 3.412259 -0.806600 -0.179045 11 8 0 2.846349 1.329271 -0.213720 12 1 0 -2.169843 1.302628 1.720145 13 1 0 -3.949733 -1.157806 -1.117148 14 1 0 0.254240 1.430259 -1.073509 15 1 0 0.295463 1.540172 0.681882 16 1 0 0.927425 -0.963354 -0.968182 17 1 0 1.516701 -1.921245 1.104962 18 1 0 1.061014 -0.575016 1.927801 19 1 0 -1.536216 -0.765267 -1.820503 20 1 0 4.311093 -0.523817 -0.214799 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1665931 0.5253493 0.5097281 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 606.0287430805 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.741648345 A.U. after 13 cycles Convg = 0.7497D-08 -V/T = 2.0086 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.047762621 RMS 0.008055733 Step number 2 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00717 0.01113 0.01376 0.01748 Eigenvalues --- 0.02025 0.02279 0.02349 0.02472 0.02476 Eigenvalues --- 0.02484 0.04001 0.04069 0.04333 0.04485 Eigenvalues --- 0.05221 0.05437 0.06817 0.09685 0.13008 Eigenvalues --- 0.15594 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.17736 0.18883 0.21977 0.22596 Eigenvalues --- 0.23562 0.24481 0.24996 0.27120 0.27554 Eigenvalues --- 0.34330 0.34337 0.34449 0.35262 0.35503 Eigenvalues --- 0.37278 0.43155 0.44003 0.44021 0.44146 Eigenvalues --- 0.45144 0.49946 0.52618 0.53855 0.56349 Eigenvalues --- 0.57056 0.73121 0.85858 0.997321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.46289 -0.46289 Cosine: 0.999 > 0.970 Length: 1.001 GDIIS step was calculated using 2 of the last 2 vectors. Iteration 1 RMS(Cart)= 0.05511637 RMS(Int)= 0.00224208 Iteration 2 RMS(Cart)= 0.00340432 RMS(Int)= 0.00025326 Iteration 3 RMS(Cart)= 0.00000845 RMS(Int)= 0.00025318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025318 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.62335 -0.00617 -0.00338 -0.01436 -0.01773 2.60562 R2 2.56956 0.01099 0.01648 0.00705 0.02352 2.59308 R3 2.00829 0.01484 0.03573 0.00245 0.03818 2.04647 R4 2.57086 0.00767 0.01783 -0.00118 0.01665 2.58751 R5 2.50946 -0.00972 -0.01264 -0.01124 -0.02391 2.48556 R6 2.00559 0.01477 0.03589 0.00184 0.03772 2.04331 R7 2.81612 0.00445 0.01441 -0.00221 0.01219 2.82832 R8 2.92484 -0.00363 -0.00682 -0.00850 -0.01531 2.90952 R9 2.07249 0.00094 0.00306 -0.00043 0.00262 2.07511 R10 2.06693 0.00002 -0.00033 0.00058 0.00025 2.06718 R11 2.57149 0.01418 0.01803 0.01640 0.03446 2.60595 R12 2.81582 0.01925 0.03162 0.03054 0.06216 2.87798 R13 2.79643 -0.00114 0.00535 -0.01240 -0.00704 2.78939 R14 2.07695 0.00097 0.00416 -0.00189 0.00227 2.07922 R15 2.44458 0.04776 0.05967 0.01242 0.07209 2.51666 R16 2.33332 -0.01861 0.01011 -0.03956 -0.02945 2.30386 R17 1.92743 -0.00112 -0.00188 -0.00127 -0.00315 1.92429 R18 1.92897 -0.00057 -0.00107 -0.00050 -0.00157 1.92740 R19 1.88775 0.01053 0.02520 -0.00199 0.02321 1.91096 R20 1.78191 0.03022 0.05435 -0.00216 0.05219 1.83410 A1 1.93262 0.00422 0.01492 -0.00094 0.01397 1.94659 A2 2.19218 0.00139 -0.00218 0.02097 0.01874 2.21093 A3 2.15837 -0.00560 -0.01273 -0.01998 -0.03276 2.12561 A4 1.93025 0.00361 0.00380 0.01567 0.01947 1.94972 A5 2.17043 -0.00443 -0.00406 -0.02711 -0.03118 2.13925 A6 2.18250 0.00082 0.00026 0.01145 0.01170 2.19419 A7 1.98555 0.00103 0.00178 0.00900 0.01057 1.99613 A8 1.89881 0.00409 0.01064 0.03803 0.04873 1.94755 A9 1.90545 -0.00150 -0.00210 -0.01481 -0.01673 1.88872 A10 1.90110 -0.00320 -0.00793 -0.00879 -0.01742 1.88367 A11 1.90400 0.00044 -0.00034 -0.00457 -0.00501 1.89898 A12 1.86516 -0.00098 -0.00225 -0.02071 -0.02303 1.84213 A13 2.26243 0.00686 0.01427 0.01377 0.02789 2.29032 A14 1.82351 -0.00320 -0.01352 0.00902 -0.00454 1.81897 A15 2.19714 -0.00365 -0.00073 -0.02244 -0.02331 2.17384 A16 1.97703 -0.00760 -0.01460 -0.03486 -0.04955 1.92748 A17 1.91745 0.00257 0.00354 0.01527 0.01908 1.93652 A18 1.89394 0.00213 0.00335 0.01206 0.01496 1.90890 A19 1.94042 0.00439 0.00968 0.01637 0.02635 1.96677 A20 1.87518 0.00094 0.00275 -0.00918 -0.00655 1.86862 A21 1.85467 -0.00221 -0.00432 0.00199 -0.00258 1.85208 A22 2.01854 -0.01582 -0.03996 -0.02511 -0.06568 1.95285 A23 2.13810 0.00944 -0.00619 0.06569 0.05885 2.19695 A24 2.12655 0.00639 0.04617 -0.04053 0.00506 2.13161 A25 1.90562 0.00132 0.00527 0.00087 0.00608 1.91170 A26 1.89574 0.00250 0.00538 0.01146 0.01679 1.91252 A27 1.87050 -0.00165 -0.00426 -0.00518 -0.00955 1.86095 A28 1.89464 -0.00317 0.00176 -0.01867 -0.01686 1.87777 A29 2.19538 0.00115 -0.00100 0.00567 0.00464 2.20002 A30 2.19315 0.00202 -0.00076 0.01304 0.01224 2.20539 A31 1.84375 -0.00146 -0.00696 -0.00508 -0.01205 1.83170 A32 2.01899 -0.02305 -0.03872 -0.12645 -0.16517 1.85382 D1 -3.12459 -0.00067 -0.00185 -0.02990 -0.03227 3.12632 D2 0.00188 -0.00025 -0.00088 -0.00436 -0.00528 -0.00340 D3 0.01316 -0.00026 -0.00062 -0.01610 -0.01688 -0.00373 D4 3.13964 0.00016 0.00035 0.00943 0.01011 -3.13344 D5 0.00059 0.00022 0.00075 0.00457 0.00531 0.00590 D6 -3.13725 -0.00020 -0.00050 -0.00901 -0.00934 3.13659 D7 0.00423 -0.00005 -0.00018 0.00028 -0.00001 0.00422 D8 3.13982 0.00018 0.00053 0.00646 0.00676 -3.13660 D9 -3.13598 -0.00024 -0.00068 -0.00681 -0.00737 3.13984 D10 -0.00039 -0.00001 0.00004 -0.00063 -0.00060 -0.00098 D11 -0.00292 -0.00011 -0.00035 -0.00299 -0.00319 -0.00611 D12 3.13728 0.00008 0.00015 0.00413 0.00440 -3.14150 D13 2.05999 0.00038 0.00045 -0.00136 -0.00117 2.05882 D14 -1.06354 -0.00015 -0.00065 -0.03221 -0.03321 -1.09675 D15 -2.10066 -0.00006 -0.00085 0.02103 0.02063 -2.08003 D16 1.05899 -0.00059 -0.00195 -0.00982 -0.01141 1.04758 D17 -0.07114 0.00022 0.00121 0.00929 0.01044 -0.06070 D18 3.08852 -0.00032 0.00012 -0.02157 -0.02160 3.06691 D19 3.13418 -0.00003 0.00070 -0.04426 -0.04362 3.09055 D20 -0.96740 0.00212 0.00547 -0.03668 -0.03145 -0.99885 D21 1.05345 0.00209 0.00411 -0.01917 -0.01503 1.03842 D22 1.01291 -0.00364 -0.00843 -0.09272 -0.10092 0.91199 D23 -3.08867 -0.00150 -0.00366 -0.08514 -0.08875 3.10577 D24 -1.06782 -0.00153 -0.00502 -0.06763 -0.07233 -1.14014 D25 -1.01708 -0.00094 -0.00104 -0.06056 -0.06169 -1.07877 D26 1.16453 0.00121 0.00373 -0.05299 -0.04952 1.11501 D27 -3.09781 0.00118 0.00237 -0.03548 -0.03309 -3.13090 D28 -0.00360 0.00020 0.00067 0.00247 0.00321 -0.00038 D29 -3.13920 -0.00003 -0.00005 -0.00367 -0.00355 3.14044 D30 3.12363 0.00071 0.00179 0.02714 0.02842 -3.13113 D31 -0.01198 0.00048 0.00108 0.02100 0.02166 0.00969 D32 -3.10198 0.00041 0.00025 -0.00135 -0.00171 -3.10369 D33 0.03862 0.00183 0.00400 0.05869 0.06258 0.10121 D34 1.01204 -0.00066 -0.00113 -0.00792 -0.00915 1.00289 D35 -2.13054 0.00076 0.00263 0.05212 0.05514 -2.07540 D36 -1.01050 -0.00092 -0.00264 -0.01375 -0.01641 -1.02691 D37 2.13011 0.00050 0.00112 0.04630 0.04788 2.17798 D38 3.11065 0.00267 0.00444 0.05646 0.06069 -3.11184 D39 -1.13825 0.00283 0.00516 0.05713 0.06216 -1.07609 D40 -0.97002 -0.00207 -0.00478 0.03454 0.02984 -0.94019 D41 1.06426 -0.00192 -0.00405 0.03522 0.03130 1.09556 D42 1.06512 0.00006 0.00104 0.03327 0.03434 1.09946 D43 3.09940 0.00021 0.00177 0.03394 0.03581 3.13521 D44 -3.13417 0.00099 0.00222 0.03709 0.03851 -3.09566 D45 0.00840 -0.00042 -0.00125 -0.02259 -0.02304 -0.01464 Item Value Threshold Converged? Maximum Force 0.047763 0.002500 NO RMS Force 0.008056 0.001667 NO Maximum Displacement 0.233135 0.010000 NO RMS Displacement 0.055535 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.131685 0.000000 3 C 2.619401 3.663196 0.000000 4 C 1.378835 2.217580 1.496681 0.000000 5 C 3.694855 4.409106 1.539654 2.551914 0.000000 6 C 4.994251 5.853214 2.515437 3.874549 1.522964 7 N 3.725350 4.577364 2.484929 2.989015 1.476080 8 N 2.176454 1.369250 2.546143 1.379008 3.208508 9 N 1.372199 1.315300 3.741643 2.274406 4.676774 10 O 6.029937 6.704414 3.702754 4.911699 2.367566 11 O 5.344889 6.422054 2.814645 4.306856 2.445802 12 H 1.082945 3.163712 3.022984 2.204027 4.126181 13 H 3.185653 1.081273 4.639536 3.249869 5.263498 14 H 3.323108 4.092518 1.098100 2.157585 2.148751 15 H 2.748041 4.312027 1.093904 2.111935 2.157061 16 H 4.071267 4.227521 2.169097 2.803733 1.100276 17 H 4.704793 5.365523 3.369018 3.933065 2.054455 18 H 3.785456 5.054715 2.699740 3.301491 2.056238 19 H 3.161651 2.127720 2.858162 2.139563 3.212063 20 H 6.795679 7.569037 4.368041 5.688541 3.195040 6 7 8 9 10 6 C 0.000000 7 N 2.496475 0.000000 8 N 4.596602 3.676793 0.000000 9 N 6.088067 4.643098 2.222003 0.000000 10 O 1.331760 2.876341 5.459311 7.032503 0.000000 11 O 1.219153 3.465442 5.181377 6.543524 2.233167 12 H 5.259379 4.008530 3.233218 2.149725 6.331736 13 H 6.707873 5.423090 2.153610 2.135349 7.471012 14 H 2.666073 3.414215 2.893259 4.327864 3.907595 15 H 2.754729 2.751890 3.404656 4.065760 3.995231 16 H 2.124492 2.071496 2.958108 4.793580 2.602854 17 H 2.661601 1.018288 4.450554 5.533536 2.532660 18 H 2.729034 1.019936 4.260759 4.863186 3.217502 19 H 4.485145 3.887222 1.011234 3.188555 5.221567 20 H 1.854048 3.743894 6.300743 7.862131 0.970563 11 12 13 14 15 11 O 0.000000 12 H 5.466622 0.000000 13 H 7.331990 4.180045 0.000000 14 H 2.668029 3.767865 4.979513 0.000000 15 H 2.745331 2.734518 5.358737 1.745379 0.000000 16 H 3.134175 4.724041 4.911819 2.508550 3.065013 17 H 3.761876 5.002943 6.116364 4.179178 3.665475 18 H 3.437828 3.783703 5.987511 3.675484 2.541629 19 H 5.138161 4.193629 2.548182 2.971342 3.877292 20 H 2.253519 7.022959 8.356528 4.436785 4.528291 16 17 18 19 20 16 H 0.000000 17 H 2.370610 0.000000 18 H 2.929280 1.634461 0.000000 19 H 2.643721 4.503469 4.629191 0.000000 20 H 3.490262 3.403031 3.924935 6.055299 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322091 0.631493 0.895361 2 6 0 -3.264570 -0.498019 -0.647369 3 6 0 0.101755 0.829545 -0.077780 4 6 0 -1.334115 0.408917 -0.040347 5 6 0 1.105697 -0.337747 -0.085859 6 6 0 2.530916 0.187400 -0.197180 7 7 0 0.910481 -1.210056 1.088781 8 7 0 -1.961294 -0.320922 -1.028095 9 7 0 -3.514667 0.071774 0.511425 10 8 0 3.421388 -0.801274 -0.253449 11 8 0 2.864432 1.359758 -0.171148 12 1 0 -2.222172 1.180573 1.823423 13 1 0 -3.978823 -1.040504 -1.251276 14 1 0 0.314259 1.464142 -0.948385 15 1 0 0.297268 1.456716 0.796895 16 1 0 0.924334 -0.969008 -0.968596 17 1 0 1.602370 -1.957087 1.076828 18 1 0 1.072815 -0.675596 1.942168 19 1 0 -1.538388 -0.663814 -1.880251 20 1 0 4.294589 -0.378402 -0.279761 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1166637 0.5172899 0.5034946 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5673059993 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.751666870 A.U. after 13 cycles Convg = 0.7644D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.020808576 RMS 0.002541807 Step number 3 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 3.60D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00715 0.01113 0.01371 0.01740 Eigenvalues --- 0.02048 0.02275 0.02353 0.02472 0.02475 Eigenvalues --- 0.02484 0.03972 0.04001 0.04373 0.04397 Eigenvalues --- 0.05233 0.05451 0.06711 0.09767 0.13134 Eigenvalues --- 0.15583 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.16386 0.17672 0.18860 0.21899 0.22661 Eigenvalues --- 0.23586 0.23712 0.25055 0.27131 0.27643 Eigenvalues --- 0.34177 0.34330 0.34422 0.34452 0.35448 Eigenvalues --- 0.36661 0.42944 0.44006 0.44021 0.44166 Eigenvalues --- 0.45283 0.49695 0.51474 0.54351 0.55411 Eigenvalues --- 0.57223 0.67867 0.84114 1.004581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 0.99114 0.12720 -0.11834 Cosine: 0.965 > 0.840 Length: 0.865 GDIIS step was calculated using 3 of the last 3 vectors. Iteration 1 RMS(Cart)= 0.02171339 RMS(Int)= 0.00043754 Iteration 2 RMS(Cart)= 0.00062079 RMS(Int)= 0.00018611 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00018611 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60562 -0.00283 -0.00071 -0.00696 -0.00766 2.59797 R2 2.59308 0.00370 0.00401 0.00514 0.00915 2.60223 R3 2.04647 -0.00023 0.00880 -0.00513 0.00367 2.05014 R4 2.58751 -0.00023 0.00441 -0.00280 0.00160 2.58910 R5 2.48556 -0.00108 -0.00302 -0.00165 -0.00468 2.48088 R6 2.04331 0.00049 0.00884 -0.00361 0.00523 2.04855 R7 2.82832 -0.00106 0.00358 -0.00538 -0.00181 2.82651 R8 2.90952 0.00084 -0.00161 0.00324 0.00164 2.91116 R9 2.07511 -0.00028 0.00076 -0.00132 -0.00056 2.07455 R10 2.06718 0.00104 -0.00009 0.00307 0.00298 2.07016 R11 2.60595 0.00388 0.00430 0.00630 0.01060 2.61655 R12 2.87798 0.00461 0.00753 0.01079 0.01832 2.89630 R13 2.78939 -0.00488 0.00143 -0.01573 -0.01430 2.77508 R14 2.07922 -0.00053 0.00104 -0.00237 -0.00133 2.07789 R15 2.51666 0.02081 0.01462 0.01693 0.03155 2.54821 R16 2.30386 -0.00710 0.00285 -0.01297 -0.01012 2.29375 R17 1.92429 0.00019 -0.00045 0.00053 0.00008 1.92437 R18 1.92740 0.00008 -0.00026 0.00027 0.00001 1.92741 R19 1.91096 -0.00135 0.00624 -0.00589 0.00035 1.91130 R20 1.83410 0.00559 0.01343 0.00078 0.01421 1.84831 A1 1.94659 -0.00023 0.00369 -0.00363 0.00004 1.94663 A2 2.21093 0.00095 -0.00072 0.00803 0.00728 2.21820 A3 2.12561 -0.00072 -0.00296 -0.00426 -0.00726 2.11835 A4 1.94972 -0.00054 0.00080 -0.00154 -0.00077 1.94895 A5 2.13925 -0.00043 -0.00076 -0.00515 -0.00591 2.13334 A6 2.19419 0.00097 -0.00004 0.00673 0.00670 2.20089 A7 1.99613 0.00103 0.00036 0.00581 0.00616 2.00229 A8 1.94755 -0.00068 0.00229 -0.00435 -0.00204 1.94550 A9 1.88872 -0.00005 -0.00039 0.00062 0.00024 1.88896 A10 1.88367 0.00008 -0.00187 0.00219 0.00026 1.88393 A11 1.89898 -0.00043 -0.00004 -0.00098 -0.00105 1.89793 A12 1.84213 -0.00003 -0.00037 -0.00404 -0.00445 1.83768 A13 2.29032 0.00169 0.00340 0.00536 0.00874 2.29905 A14 1.81897 -0.00031 -0.00342 0.00260 -0.00083 1.81814 A15 2.17384 -0.00138 0.00002 -0.00805 -0.00805 2.16579 A16 1.92748 0.00004 -0.00329 -0.00208 -0.00538 1.92210 A17 1.93652 0.00052 0.00074 0.00401 0.00478 1.94130 A18 1.90890 0.00006 0.00072 0.00490 0.00556 1.91447 A19 1.96677 -0.00071 0.00224 -0.00631 -0.00403 1.96274 A20 1.86862 -0.00012 0.00076 -0.00550 -0.00475 1.86388 A21 1.85208 0.00021 -0.00108 0.00529 0.00414 1.85622 A22 1.95285 -0.00094 -0.00963 0.00214 -0.00848 1.94438 A23 2.19695 0.00026 -0.00210 0.01092 0.00782 2.20477 A24 2.13161 0.00077 0.01176 -0.00847 0.00230 2.13390 A25 1.91170 0.00014 0.00129 0.00076 0.00204 1.91374 A26 1.91252 0.00007 0.00123 0.00151 0.00272 1.91524 A27 1.86095 0.00012 -0.00101 0.00341 0.00237 1.86332 A28 1.87777 0.00037 0.00060 -0.00082 -0.00024 1.87754 A29 2.20002 -0.00018 -0.00030 0.00003 -0.00026 2.19975 A30 2.20539 -0.00019 -0.00030 0.00079 0.00049 2.20589 A31 1.83170 0.00071 -0.00167 0.00346 0.00178 1.83348 A32 1.85382 0.00176 -0.00844 0.00558 -0.00286 1.85096 D1 3.12632 0.00011 -0.00019 0.00257 0.00228 3.12860 D2 -0.00340 0.00027 -0.00018 0.01233 0.01212 0.00873 D3 -0.00373 -0.00021 -0.00001 -0.01121 -0.01130 -0.01503 D4 -3.13344 -0.00005 0.00000 -0.00145 -0.00147 -3.13491 D5 0.00590 -0.00027 0.00014 -0.01200 -0.01186 -0.00596 D6 3.13659 0.00005 -0.00004 0.00110 0.00094 3.13753 D7 0.00422 -0.00001 -0.00005 0.00069 0.00062 0.00484 D8 -3.13660 -0.00014 0.00008 -0.00501 -0.00498 -3.14158 D9 3.13984 0.00015 -0.00011 0.00633 0.00621 -3.13713 D10 -0.00098 0.00002 0.00001 0.00064 0.00061 -0.00038 D11 -0.00611 0.00017 -0.00006 0.00675 0.00669 0.00057 D12 -3.14150 0.00001 -0.00000 0.00094 0.00089 -3.14062 D13 2.05882 -0.00003 0.00013 0.00289 0.00301 2.06183 D14 -1.09675 -0.00021 0.00013 -0.00852 -0.00843 -1.10518 D15 -2.08003 0.00033 -0.00040 0.00679 0.00644 -2.07359 D16 1.04758 0.00015 -0.00040 -0.00462 -0.00500 1.04258 D17 -0.06070 -0.00012 0.00022 -0.00015 0.00008 -0.06062 D18 3.06691 -0.00030 0.00022 -0.01156 -0.01137 3.05555 D19 3.09055 0.00002 0.00057 0.00245 0.00301 3.09356 D20 -0.99885 -0.00049 0.00168 -0.00434 -0.00270 -1.00155 D21 1.03842 0.00011 0.00118 0.00744 0.00863 1.04705 D22 0.91199 0.00012 -0.00126 0.00232 0.00109 0.91308 D23 3.10577 -0.00040 -0.00015 -0.00447 -0.00461 3.10116 D24 -1.14014 0.00021 -0.00064 0.00731 0.00672 -1.13342 D25 -1.07877 0.00033 0.00028 0.00642 0.00669 -1.07208 D26 1.11501 -0.00018 0.00139 -0.00037 0.00099 1.11600 D27 -3.13090 0.00042 0.00090 0.01141 0.01232 -3.11858 D28 -0.00038 -0.00015 0.00014 -0.00775 -0.00761 -0.00800 D29 3.14044 -0.00002 0.00002 -0.00203 -0.00198 3.13845 D30 -3.13113 -0.00003 0.00021 0.00106 0.00111 -3.13002 D31 0.00969 0.00010 0.00008 0.00678 0.00674 0.01643 D32 -3.10369 0.00112 0.00008 0.05589 0.05603 -3.04765 D33 0.10121 -0.00059 0.00047 -0.02525 -0.02493 0.07628 D34 1.00289 0.00094 -0.00021 0.05691 0.05684 1.05973 D35 -2.07540 -0.00077 0.00018 -0.02424 -0.02413 -2.09953 D36 -1.02691 0.00114 -0.00053 0.05735 0.05693 -0.96998 D37 2.17798 -0.00057 -0.00014 -0.02380 -0.02403 2.15395 D38 -3.11184 0.00017 0.00060 0.02016 0.02073 -3.09111 D39 -1.07609 0.00043 0.00077 0.02559 0.02635 -1.04974 D40 -0.94019 0.00008 -0.00149 0.01576 0.01428 -0.92590 D41 1.09556 0.00034 -0.00131 0.02119 0.01991 1.11547 D42 1.09946 -0.00031 -0.00004 0.00898 0.00893 1.10839 D43 3.13521 -0.00005 0.00013 0.01440 0.01455 -3.13343 D44 -3.09566 -0.00067 0.00023 -0.03537 -0.03480 -3.13046 D45 -0.01464 0.00095 -0.00012 0.04306 0.04260 0.02796 Item Value Threshold Converged? Maximum Force 0.020809 0.002500 NO RMS Force 0.002542 0.001667 NO Maximum Displacement 0.110524 0.010000 NO RMS Displacement 0.021810 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135097 0.000000 3 C 2.620008 3.664427 0.000000 4 C 1.374784 2.222603 1.495725 0.000000 5 C 3.701096 4.416729 1.540520 2.556903 0.000000 6 C 5.003773 5.866070 2.519376 3.882967 1.532659 7 N 3.743429 4.598955 2.483545 2.998827 1.468511 8 N 2.176987 1.370095 2.544793 1.384617 3.214930 9 N 1.377043 1.312825 3.743846 2.275089 4.682863 10 O 6.058916 6.717241 3.716407 4.928825 2.382408 11 O 5.357408 6.429037 2.822412 4.314279 2.454849 12 H 1.084889 3.166201 3.035038 2.205925 4.140833 13 H 3.193305 1.084043 4.640022 3.256326 5.268689 14 H 3.319202 4.087524 1.097804 2.155068 2.149485 15 H 2.754184 4.318877 1.095480 2.112446 2.158206 16 H 4.084814 4.243850 2.173424 2.818677 1.099573 17 H 4.727469 5.399416 3.368013 3.948649 2.049199 18 H 3.783113 5.057341 2.689146 3.291998 2.051421 19 H 3.162016 2.128519 2.854782 2.145166 3.216057 20 H 6.832581 7.585865 4.388073 5.711254 3.216644 6 7 8 9 10 6 C 0.000000 7 N 2.495007 0.000000 8 N 4.607441 3.693731 0.000000 9 N 6.099651 4.662608 2.220101 0.000000 10 O 1.348454 2.904698 5.464823 7.055755 0.000000 11 O 1.213798 3.471012 5.183904 6.555895 2.244791 12 H 5.277790 4.030877 3.237649 2.151446 6.379045 13 H 6.718669 5.443764 2.153277 2.139104 7.474990 14 H 2.667113 3.410530 2.885467 4.325487 3.905218 15 H 2.752302 2.753073 3.407421 4.075326 4.020936 16 H 2.128819 2.067581 2.974369 4.806720 2.584014 17 H 2.652468 1.018331 4.478815 5.561539 2.552365 18 H 2.735717 1.019940 4.260616 4.863126 3.277374 19 H 4.493875 3.899661 1.011418 3.186664 5.212475 20 H 1.871994 3.781135 6.308949 7.892699 0.978083 11 12 13 14 15 11 O 0.000000 12 H 5.494543 0.000000 13 H 7.335047 4.186589 0.000000 14 H 2.667033 3.777070 4.972938 0.000000 15 H 2.754059 2.753081 5.366114 1.743441 0.000000 16 H 3.130444 4.743716 4.924176 2.511070 3.068655 17 H 3.755561 5.026054 6.151238 4.175306 3.661388 18 H 3.457189 3.786635 5.991245 3.665948 2.532761 19 H 5.133889 4.198641 2.545212 2.961453 3.877040 20 H 2.268667 7.081418 8.363234 4.437143 4.562390 16 17 18 19 20 16 H 0.000000 17 H 2.372091 0.000000 18 H 2.926725 1.635940 0.000000 19 H 2.657857 4.529302 4.628137 0.000000 20 H 3.477568 3.429185 3.998156 6.046497 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.333736 0.650796 0.878115 2 6 0 -3.267833 -0.510213 -0.650990 3 6 0 0.098348 0.821053 -0.081270 4 6 0 -1.338219 0.406799 -0.038095 5 6 0 1.105843 -0.344128 -0.058650 6 6 0 2.536444 0.193280 -0.175340 7 7 0 0.918175 -1.186342 1.129617 8 7 0 -1.960644 -0.339674 -1.024264 9 7 0 -3.525131 0.076285 0.495015 10 8 0 3.432229 -0.809629 -0.275692 11 8 0 2.866113 1.361226 -0.198299 12 1 0 -2.249500 1.214175 1.801420 13 1 0 -3.973732 -1.068034 -1.255716 14 1 0 0.312706 1.436351 -0.964804 15 1 0 0.293346 1.471756 0.778170 16 1 0 0.939051 -0.995085 -0.928993 17 1 0 1.625303 -1.918957 1.145215 18 1 0 1.054300 -0.628184 1.972355 19 1 0 -1.530469 -0.699208 -1.866078 20 1 0 4.310373 -0.382999 -0.334836 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0988289 0.5146193 0.5014079 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4316203205 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752354557 A.U. after 12 cycles Convg = 0.8781D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007765827 RMS 0.000998257 Step number 4 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.92D-01 RLast= 1.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00230 0.00706 0.01112 0.01351 0.01737 Eigenvalues --- 0.02270 0.02329 0.02471 0.02473 0.02482 Eigenvalues --- 0.03304 0.03929 0.03992 0.04302 0.04475 Eigenvalues --- 0.05060 0.05464 0.06739 0.09830 0.13161 Eigenvalues --- 0.15130 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16536 0.17583 0.18808 0.21153 0.22076 Eigenvalues --- 0.23021 0.23590 0.25062 0.27139 0.27708 Eigenvalues --- 0.33744 0.34335 0.34443 0.34454 0.35390 Eigenvalues --- 0.36657 0.43074 0.44006 0.44023 0.44154 Eigenvalues --- 0.45713 0.48675 0.50517 0.54177 0.54923 Eigenvalues --- 0.57250 0.63509 0.81885 1.003801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.796 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.93877 0.06123 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.01730125 RMS(Int)= 0.00035742 Iteration 2 RMS(Cart)= 0.00046007 RMS(Int)= 0.00015990 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00015990 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59797 -0.00003 0.00047 -0.00454 -0.00408 2.59389 R2 2.60223 0.00045 -0.00056 0.00638 0.00582 2.60806 R3 2.05014 -0.00169 -0.00022 -0.00089 -0.00112 2.04902 R4 2.58910 -0.00084 -0.00010 -0.00029 -0.00038 2.58872 R5 2.48088 0.00055 0.00029 -0.00220 -0.00191 2.47897 R6 2.04855 -0.00137 -0.00032 0.00065 0.00033 2.04887 R7 2.82651 -0.00075 0.00011 -0.00279 -0.00268 2.82383 R8 2.91116 -0.00005 -0.00010 0.00031 0.00021 2.91137 R9 2.07455 -0.00007 0.00003 -0.00045 -0.00042 2.07413 R10 2.07016 0.00022 -0.00018 0.00222 0.00203 2.07219 R11 2.61655 0.00012 -0.00065 0.00671 0.00606 2.62261 R12 2.89630 -0.00008 -0.00112 0.01113 0.01001 2.90632 R13 2.77508 -0.00067 0.00088 -0.00969 -0.00882 2.76627 R14 2.07789 -0.00037 0.00008 -0.00173 -0.00165 2.07624 R15 2.54821 0.00777 -0.00193 0.02695 0.02501 2.57322 R16 2.29375 -0.00225 0.00062 -0.00863 -0.00801 2.28573 R17 1.92437 0.00009 -0.00000 0.00017 0.00017 1.92453 R18 1.92741 -0.00011 -0.00000 -0.00027 -0.00027 1.92714 R19 1.91130 -0.00151 -0.00002 -0.00200 -0.00203 1.90928 R20 1.84831 -0.00163 -0.00087 0.00687 0.00600 1.85431 A1 1.94663 -0.00009 -0.00000 0.00021 0.00019 1.94682 A2 2.21820 0.00033 -0.00045 0.00615 0.00571 2.22391 A3 2.11835 -0.00023 0.00044 -0.00635 -0.00590 2.11245 A4 1.94895 0.00050 0.00005 0.00208 0.00212 1.95107 A5 2.13334 -0.00025 0.00036 -0.00495 -0.00459 2.12876 A6 2.20089 -0.00026 -0.00041 0.00288 0.00247 2.20336 A7 2.00229 -0.00018 -0.00038 0.00255 0.00218 2.00446 A8 1.94550 -0.00024 0.00013 -0.00258 -0.00246 1.94305 A9 1.88896 0.00028 -0.00001 0.00188 0.00187 1.89083 A10 1.88393 0.00034 -0.00002 0.00175 0.00174 1.88567 A11 1.89793 -0.00018 0.00006 -0.00177 -0.00171 1.89622 A12 1.83768 -0.00000 0.00027 -0.00228 -0.00201 1.83567 A13 2.29905 0.00052 -0.00053 0.00734 0.00681 2.30587 A14 1.81814 0.00021 0.00005 0.00042 0.00046 1.81860 A15 2.16579 -0.00073 0.00049 -0.00782 -0.00732 2.15847 A16 1.92210 0.00005 0.00033 -0.00390 -0.00357 1.91853 A17 1.94130 -0.00027 -0.00029 0.00384 0.00354 1.94484 A18 1.91447 0.00016 -0.00034 0.00393 0.00354 1.91801 A19 1.96274 0.00038 0.00025 0.00164 0.00190 1.96464 A20 1.86388 -0.00058 0.00029 -0.01151 -0.01121 1.85267 A21 1.85622 0.00024 -0.00025 0.00582 0.00555 1.86177 A22 1.94438 -0.00125 0.00052 -0.01080 -0.01118 1.93319 A23 2.20477 0.00063 -0.00048 0.00850 0.00712 2.21189 A24 2.13390 0.00067 -0.00014 0.00349 0.00245 2.13635 A25 1.91374 0.00033 -0.00012 0.00486 0.00471 1.91845 A26 1.91524 0.00032 -0.00017 0.00548 0.00529 1.92053 A27 1.86332 -0.00001 -0.00015 0.00445 0.00426 1.86758 A28 1.87754 -0.00014 0.00001 -0.00177 -0.00176 1.87578 A29 2.19975 0.00027 0.00002 0.00178 0.00180 2.20155 A30 2.20589 -0.00013 -0.00003 -0.00002 -0.00005 2.20584 A31 1.83348 -0.00048 -0.00011 -0.00086 -0.00099 1.83249 A32 1.85096 0.00106 0.00018 0.00075 0.00093 1.85189 D1 3.12860 -0.00032 -0.00014 -0.01188 -0.01202 3.11658 D2 0.00873 -0.00036 -0.00074 -0.00887 -0.00961 -0.00089 D3 -0.01503 -0.00002 0.00069 -0.00677 -0.00607 -0.02110 D4 -3.13491 -0.00007 0.00009 -0.00377 -0.00366 -3.13856 D5 -0.00596 0.00039 0.00073 0.00985 0.01057 0.00461 D6 3.13753 0.00011 -0.00006 0.00506 0.00504 -3.14061 D7 0.00484 0.00004 -0.00004 0.00152 0.00148 0.00632 D8 -3.14158 0.00006 0.00031 -0.00006 0.00025 -3.14133 D9 -3.13713 -0.00005 -0.00038 0.00084 0.00047 -3.13666 D10 -0.00038 -0.00003 -0.00004 -0.00073 -0.00076 -0.00114 D11 0.00057 -0.00025 -0.00041 -0.00681 -0.00721 -0.00663 D12 -3.14062 -0.00016 -0.00005 -0.00610 -0.00614 3.13643 D13 2.06183 -0.00015 -0.00018 -0.00318 -0.00336 2.05847 D14 -1.10518 -0.00009 0.00052 -0.00656 -0.00604 -1.11123 D15 -2.07359 -0.00003 -0.00039 -0.00093 -0.00133 -2.07492 D16 1.04258 0.00003 0.00031 -0.00432 -0.00401 1.03857 D17 -0.06062 -0.00001 -0.00000 -0.00400 -0.00401 -0.06463 D18 3.05555 0.00006 0.00070 -0.00738 -0.00669 3.04886 D19 3.09356 -0.00037 -0.00018 0.00930 0.00911 3.10267 D20 -1.00155 -0.00003 0.00017 0.01134 0.01150 -0.99005 D21 1.04705 0.00021 -0.00053 0.02328 0.02276 1.06981 D22 0.91308 -0.00018 -0.00007 0.00948 0.00941 0.92249 D23 3.10116 0.00016 0.00028 0.01152 0.01179 3.11295 D24 -1.13342 0.00039 -0.00041 0.02345 0.02305 -1.11037 D25 -1.07208 -0.00026 -0.00041 0.01214 0.01173 -1.06035 D26 1.11600 0.00008 -0.00006 0.01418 0.01411 1.13011 D27 -3.11858 0.00032 -0.00075 0.02612 0.02537 -3.09321 D28 -0.00800 0.00019 0.00047 0.00445 0.00492 -0.00307 D29 3.13845 0.00017 0.00012 0.00602 0.00615 -3.13858 D30 -3.13002 0.00014 -0.00007 0.00692 0.00686 -3.12316 D31 0.01643 0.00011 -0.00041 0.00850 0.00809 0.02452 D32 -3.04765 -0.00111 -0.00343 -0.02266 -0.02613 -3.07378 D33 0.07628 0.00127 0.00153 0.05289 0.05442 0.13070 D34 1.05973 -0.00108 -0.00348 -0.02593 -0.02944 1.03029 D35 -2.09953 0.00130 0.00148 0.04961 0.05111 -2.04841 D36 -0.96998 -0.00123 -0.00349 -0.02684 -0.03033 -1.00031 D37 2.15395 0.00115 0.00147 0.04871 0.05022 2.20417 D38 -3.09111 -0.00012 -0.00127 0.01531 0.01403 -3.07708 D39 -1.04974 0.00025 -0.00161 0.02673 0.02513 -1.02461 D40 -0.92590 0.00003 -0.00087 0.01434 0.01345 -0.91245 D41 1.11547 0.00040 -0.00122 0.02576 0.02456 1.14002 D42 1.10839 -0.00032 -0.00055 0.00487 0.00430 1.11269 D43 -3.13343 0.00006 -0.00089 0.01629 0.01541 -3.11802 D44 -3.13046 0.00127 0.00213 0.04150 0.04350 -3.08696 D45 0.02796 -0.00100 -0.00261 -0.03055 -0.03302 -0.00506 Item Value Threshold Converged? Maximum Force 0.007766 0.002500 NO RMS Force 0.000998 0.001667 YES Maximum Displacement 0.067846 0.010000 NO RMS Displacement 0.017356 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135977 0.000000 3 C 2.620722 3.661689 0.000000 4 C 1.372625 2.223602 1.494308 0.000000 5 C 3.701667 4.417830 1.540631 2.557588 0.000000 6 C 5.005378 5.870601 2.520653 3.885593 1.537957 7 N 3.743756 4.598910 2.482833 2.996065 1.463845 8 N 2.178218 1.369892 2.541376 1.387825 3.214141 9 N 1.380124 1.311813 3.744997 2.276000 4.687861 10 O 6.061387 6.729130 3.725527 4.937389 2.388384 11 O 5.356000 6.442188 2.831459 4.322037 2.460377 12 H 1.084297 3.164671 3.043787 2.206493 4.146801 13 H 3.195135 1.084217 4.635106 3.256729 5.267237 14 H 3.317619 4.077462 1.097584 2.151909 2.150722 15 H 2.760715 4.321740 1.096557 2.113385 2.157828 16 H 4.098583 4.260379 2.175466 2.832700 1.098699 17 H 4.731084 5.409376 3.368775 3.951663 2.048371 18 H 3.757650 5.034105 2.682071 3.268906 2.050817 19 H 3.161848 2.128361 2.848445 2.147194 3.211247 20 H 6.836833 7.606310 4.403945 5.725895 3.226889 6 7 8 9 10 6 C 0.000000 7 N 2.497198 0.000000 8 N 4.611082 3.688782 0.000000 9 N 6.106245 4.670057 2.220695 0.000000 10 O 1.361691 2.888961 5.478075 7.065757 0.000000 11 O 1.209559 3.455655 5.201825 6.562089 2.254438 12 H 5.284369 4.036785 3.239586 2.150222 6.382069 13 H 6.721308 5.441370 2.150556 2.139658 7.486220 14 H 2.672018 3.409269 2.876144 4.319561 3.926746 15 H 2.745156 2.759411 3.408372 4.083164 4.018660 16 H 2.124256 2.067075 2.987501 4.826348 2.587521 17 H 2.652280 1.018418 4.483745 5.575829 2.526425 18 H 2.752290 1.019797 4.238077 4.844032 3.276400 19 H 4.495489 3.888179 1.010346 3.186354 5.227759 20 H 1.886368 3.760673 6.333397 7.906254 0.981258 11 12 13 14 15 11 O 0.000000 12 H 5.491052 0.000000 13 H 7.349716 4.185875 0.000000 14 H 2.701237 3.785701 4.959412 0.000000 15 H 2.736159 2.769455 5.367482 1.742783 0.000000 16 H 3.139071 4.760196 4.937394 2.506138 3.069498 17 H 3.733642 5.031264 6.160280 4.176111 3.663092 18 H 3.444652 3.767116 5.966997 3.665121 2.533761 19 H 5.158264 4.199705 2.541916 2.949919 3.873840 20 H 2.283434 7.082329 8.385130 4.474051 4.559293 16 17 18 19 20 16 H 0.000000 17 H 2.377632 0.000000 18 H 2.927845 1.638482 0.000000 19 H 2.664780 4.529258 4.604716 0.000000 20 H 3.490328 3.394416 3.987989 6.077760 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330330 0.676528 0.863455 2 6 0 -3.273711 -0.529951 -0.625449 3 6 0 0.094309 0.815546 -0.121422 4 6 0 -1.340471 0.404531 -0.047752 5 6 0 1.104364 -0.346331 -0.063351 6 6 0 2.536436 0.196688 -0.203386 7 7 0 0.924612 -1.151382 1.145957 8 7 0 -1.967496 -0.376296 -1.008589 9 7 0 -3.528558 0.097253 0.498171 10 8 0 3.437979 -0.823150 -0.240170 11 8 0 2.871614 1.358831 -0.214030 12 1 0 -2.247678 1.265836 1.769868 13 1 0 -3.979530 -1.108123 -1.211165 14 1 0 0.296869 1.396947 -1.030065 15 1 0 0.299982 1.500749 0.709621 16 1 0 0.948302 -1.020394 -0.916828 17 1 0 1.640969 -1.873833 1.191486 18 1 0 1.036926 -0.567387 1.974401 19 1 0 -1.539675 -0.766000 -1.836779 20 1 0 4.323600 -0.402328 -0.278281 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1098831 0.5137104 0.5000551 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0848695283 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752528265 A.U. after 12 cycles Convg = 0.9166D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004748689 RMS 0.000707007 Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.98D-01 RLast= 1.43D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00228 0.00705 0.01111 0.01300 0.01736 Eigenvalues --- 0.02273 0.02330 0.02469 0.02473 0.02479 Eigenvalues --- 0.03896 0.03974 0.04096 0.04195 0.04652 Eigenvalues --- 0.05410 0.05467 0.06818 0.09847 0.13105 Eigenvalues --- 0.14843 0.15963 0.16000 0.16002 0.16010 Eigenvalues --- 0.16184 0.17693 0.18622 0.20938 0.22046 Eigenvalues --- 0.23097 0.23593 0.25056 0.27114 0.27600 Eigenvalues --- 0.34334 0.34376 0.34413 0.34963 0.35542 Eigenvalues --- 0.36887 0.43432 0.44012 0.44016 0.44143 Eigenvalues --- 0.45747 0.50191 0.50612 0.53682 0.55000 Eigenvalues --- 0.57115 0.62213 0.80597 1.004901000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.641 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.66548 0.33452 Cosine: 0.641 > 0.500 Length: 1.560 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.00698580 RMS(Int)= 0.00005868 Iteration 2 RMS(Cart)= 0.00008008 RMS(Int)= 0.00003460 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003460 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59389 0.00123 0.00136 0.00141 0.00278 2.59667 R2 2.60806 -0.00120 -0.00195 -0.00046 -0.00240 2.60565 R3 2.04902 -0.00134 0.00037 -0.00308 -0.00270 2.04632 R4 2.58872 -0.00079 0.00013 -0.00142 -0.00129 2.58743 R5 2.47897 0.00106 0.00064 0.00141 0.00205 2.48101 R6 2.04887 -0.00139 -0.00011 -0.00278 -0.00289 2.04598 R7 2.82383 0.00008 0.00090 -0.00063 0.00027 2.82410 R8 2.91137 -0.00026 -0.00007 -0.00066 -0.00072 2.91065 R9 2.07413 0.00017 0.00014 0.00023 0.00037 2.07451 R10 2.07219 -0.00038 -0.00068 -0.00033 -0.00101 2.07118 R11 2.62261 -0.00173 -0.00203 -0.00149 -0.00352 2.61909 R12 2.90632 -0.00155 -0.00335 -0.00178 -0.00512 2.90119 R13 2.76627 0.00006 0.00295 -0.00117 0.00178 2.76805 R14 2.07624 0.00040 0.00055 0.00032 0.00087 2.07711 R15 2.57322 -0.00096 -0.00837 0.00406 -0.00430 2.56892 R16 2.28573 0.00180 0.00268 0.00002 0.00270 2.28844 R17 1.92453 -0.00032 -0.00006 -0.00038 -0.00044 1.92409 R18 1.92714 -0.00023 0.00009 -0.00043 -0.00034 1.92680 R19 1.90928 -0.00062 0.00068 -0.00171 -0.00104 1.90824 R20 1.85431 -0.00475 -0.00201 -0.00405 -0.00605 1.84826 A1 1.94682 -0.00008 -0.00006 0.00018 0.00012 1.94694 A2 2.22391 -0.00020 -0.00191 0.00002 -0.00189 2.22202 A3 2.11245 0.00028 0.00197 -0.00020 0.00178 2.11423 A4 1.95107 0.00027 -0.00071 0.00143 0.00072 1.95179 A5 2.12876 0.00032 0.00154 0.00086 0.00239 2.13115 A6 2.20336 -0.00058 -0.00083 -0.00229 -0.00311 2.20025 A7 2.00446 -0.00018 -0.00073 -0.00084 -0.00157 2.00289 A8 1.94305 -0.00013 0.00082 -0.00196 -0.00114 1.94191 A9 1.89083 0.00023 -0.00062 0.00210 0.00148 1.89231 A10 1.88567 0.00015 -0.00058 0.00099 0.00041 1.88608 A11 1.89622 -0.00013 0.00057 -0.00116 -0.00058 1.89564 A12 1.83567 0.00007 0.00067 0.00102 0.00169 1.83736 A13 2.30587 -0.00036 -0.00228 0.00053 -0.00175 2.30412 A14 1.81860 0.00017 -0.00015 0.00028 0.00013 1.81873 A15 2.15847 0.00019 0.00245 -0.00084 0.00161 2.16008 A16 1.91853 0.00006 0.00120 -0.00088 0.00031 1.91884 A17 1.94484 0.00005 -0.00119 -0.00070 -0.00188 1.94296 A18 1.91801 -0.00032 -0.00119 -0.00125 -0.00242 1.91559 A19 1.96464 -0.00035 -0.00063 -0.00073 -0.00137 1.96327 A20 1.85267 0.00043 0.00375 0.00095 0.00471 1.85737 A21 1.86177 0.00014 -0.00186 0.00277 0.00091 1.86268 A22 1.93319 0.00015 0.00374 -0.00250 0.00143 1.93462 A23 2.21189 0.00020 -0.00238 0.00140 -0.00079 2.21110 A24 2.13635 -0.00027 -0.00082 0.00124 0.00061 2.13696 A25 1.91845 0.00014 -0.00158 0.00260 0.00103 1.91948 A26 1.92053 -0.00008 -0.00177 0.00168 -0.00008 1.92044 A27 1.86758 0.00006 -0.00143 0.00234 0.00093 1.86851 A28 1.87578 0.00013 0.00059 -0.00033 0.00025 1.87603 A29 2.20155 0.00012 -0.00060 0.00140 0.00080 2.20235 A30 2.20584 -0.00025 0.00002 -0.00108 -0.00106 2.20478 A31 1.83249 -0.00049 0.00033 -0.00155 -0.00121 1.83128 A32 1.85189 0.00021 -0.00031 0.00296 0.00265 1.85453 D1 3.11658 0.00017 0.00402 -0.00084 0.00318 3.11976 D2 -0.00089 0.00021 0.00321 0.00034 0.00356 0.00267 D3 -0.02110 0.00001 0.00203 -0.00059 0.00144 -0.01966 D4 -3.13856 0.00006 0.00122 0.00059 0.00181 -3.13675 D5 0.00461 -0.00026 -0.00354 -0.00111 -0.00464 -0.00003 D6 -3.14061 -0.00012 -0.00169 -0.00134 -0.00303 3.13954 D7 0.00632 -0.00007 -0.00050 -0.00129 -0.00179 0.00454 D8 -3.14133 -0.00015 -0.00008 -0.00298 -0.00306 3.13879 D9 -3.13666 0.00002 -0.00016 -0.00013 -0.00029 -3.13695 D10 -0.00114 -0.00006 0.00025 -0.00181 -0.00156 -0.00270 D11 -0.00663 0.00020 0.00241 0.00145 0.00386 -0.00277 D12 3.13643 0.00010 0.00205 0.00023 0.00228 3.13871 D13 2.05847 0.00000 0.00112 -0.00055 0.00057 2.05904 D14 -1.11123 -0.00006 0.00202 -0.00192 0.00010 -1.11112 D15 -2.07492 -0.00003 0.00044 -0.00145 -0.00100 -2.07592 D16 1.03857 -0.00009 0.00134 -0.00281 -0.00147 1.03710 D17 -0.06463 0.00012 0.00134 -0.00006 0.00128 -0.06335 D18 3.04886 0.00006 0.00224 -0.00143 0.00081 3.04967 D19 3.10267 0.00019 -0.00305 0.01270 0.00965 3.11232 D20 -0.99005 -0.00018 -0.00385 0.01059 0.00674 -0.98331 D21 1.06981 -0.00018 -0.00761 0.01279 0.00518 1.07499 D22 0.92249 0.00036 -0.00315 0.01510 0.01195 0.93444 D23 3.11295 -0.00001 -0.00395 0.01299 0.00904 3.12199 D24 -1.11037 -0.00001 -0.00771 0.01519 0.00748 -1.10290 D25 -1.06035 0.00026 -0.00392 0.01398 0.01006 -1.05029 D26 1.13011 -0.00010 -0.00472 0.01187 0.00715 1.13726 D27 -3.09321 -0.00011 -0.00849 0.01407 0.00558 -3.08763 D28 -0.00307 -0.00009 -0.00165 0.00053 -0.00112 -0.00419 D29 -3.13858 -0.00002 -0.00206 0.00221 0.00015 -3.13843 D30 -3.12316 -0.00004 -0.00229 0.00157 -0.00072 -3.12389 D31 0.02452 0.00003 -0.00271 0.00325 0.00054 0.02506 D32 -3.07378 0.00088 0.00874 0.01164 0.02039 -3.05339 D33 0.13070 -0.00055 -0.01820 0.00926 -0.00895 0.12176 D34 1.03029 0.00103 0.00985 0.01375 0.02361 1.05390 D35 -2.04841 -0.00041 -0.01710 0.01138 -0.00572 -2.05414 D36 -1.00031 0.00078 0.01015 0.01023 0.02038 -0.97993 D37 2.20417 -0.00065 -0.01680 0.00785 -0.00896 2.19521 D38 -3.07708 -0.00011 -0.00469 0.00054 -0.00415 -3.08123 D39 -1.02461 -0.00000 -0.00841 0.00597 -0.00244 -1.02705 D40 -0.91245 -0.00025 -0.00450 -0.00171 -0.00621 -0.91866 D41 1.14002 -0.00015 -0.00821 0.00372 -0.00450 1.13552 D42 1.11269 0.00016 -0.00144 0.00073 -0.00070 1.11199 D43 -3.11802 0.00027 -0.00515 0.00616 0.00100 -3.11701 D44 -3.08696 -0.00067 -0.01455 0.00076 -0.01376 -3.10072 D45 -0.00506 0.00072 0.01105 0.00303 0.01405 0.00899 Item Value Threshold Converged? Maximum Force 0.004749 0.002500 NO RMS Force 0.000707 0.001667 YES Maximum Displacement 0.020644 0.010000 NO RMS Displacement 0.006995 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134806 0.000000 3 C 2.621168 3.660570 0.000000 4 C 1.374097 2.221755 1.494450 0.000000 5 C 3.700929 4.415102 1.540247 2.556099 0.000000 6 C 5.000363 5.867926 2.518394 3.882576 1.535245 7 N 3.736685 4.586441 2.481688 2.988978 1.464788 8 N 2.178013 1.369209 2.540972 1.385963 3.212557 9 N 1.378853 1.312896 3.744887 2.276253 4.685465 10 O 6.058797 6.722227 3.721359 4.932548 2.385443 11 O 5.350246 6.439604 2.828261 4.318827 2.458645 12 H 1.082866 3.162975 3.041059 2.205590 4.143698 13 H 3.191868 1.082688 4.633679 3.253944 5.264747 14 H 3.317937 4.075995 1.097781 2.151377 2.150837 15 H 2.761365 4.320578 1.096019 2.114195 2.156665 16 H 4.099281 4.259127 2.173699 2.831165 1.099159 17 H 4.723149 5.395114 3.368272 3.944357 2.049740 18 H 3.748434 5.020373 2.681570 3.261676 2.051459 19 H 3.161070 2.127682 2.847277 2.144444 3.209105 20 H 6.832970 7.597580 4.398765 5.719787 3.222201 6 7 8 9 10 6 C 0.000000 7 N 2.494553 0.000000 8 N 4.611015 3.678814 0.000000 9 N 6.101268 4.657880 2.221554 0.000000 10 O 1.359413 2.898063 5.471497 7.060606 0.000000 11 O 1.210988 3.455871 5.201673 6.557177 2.254014 12 H 5.274424 4.030454 3.237440 2.148938 6.378614 13 H 6.720125 5.428047 2.150051 2.137647 7.479305 14 H 2.676252 3.409223 2.874992 4.320128 3.920993 15 H 2.737967 2.760344 3.407738 4.082887 4.015986 16 H 2.125822 2.068904 2.986439 4.826081 2.580838 17 H 2.653222 1.018186 4.472941 5.561771 2.542178 18 H 2.747716 1.019617 4.227896 4.829397 3.288392 19 H 4.497779 3.877981 1.009798 3.186898 5.219222 20 H 1.883883 3.767837 6.325049 7.899656 0.978055 11 12 13 14 15 11 O 0.000000 12 H 5.479583 0.000000 13 H 7.348593 4.182072 0.000000 14 H 2.704947 3.782923 4.957815 0.000000 15 H 2.727096 2.767243 5.365474 1.743639 0.000000 16 H 3.139078 4.758677 4.936962 2.501554 3.067507 17 H 3.738247 5.024152 6.144813 4.177350 3.664488 18 H 3.443903 3.758494 5.951967 3.667234 2.535897 19 H 5.160575 4.196744 2.542878 2.947910 3.872319 20 H 2.284318 7.077839 8.376139 4.467858 4.556184 16 17 18 19 20 16 H 0.000000 17 H 2.379922 0.000000 18 H 2.929222 1.638712 0.000000 19 H 2.662244 4.518216 4.594982 0.000000 20 H 3.480961 3.407615 3.999842 6.067325 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.328259 0.694147 0.849365 2 6 0 -3.270473 -0.540088 -0.615659 3 6 0 0.096664 0.814330 -0.138473 4 6 0 -1.338117 0.404047 -0.058160 5 6 0 1.105106 -0.347152 -0.058693 6 6 0 2.536295 0.191846 -0.193436 7 7 0 0.915495 -1.134278 1.161996 8 7 0 -1.965313 -0.393188 -1.002583 9 7 0 -3.524984 0.105864 0.498642 10 8 0 3.434929 -0.827257 -0.236916 11 8 0 2.871429 1.355144 -0.223697 12 1 0 -2.243125 1.301125 1.742074 13 1 0 -3.977624 -1.127395 -1.187692 14 1 0 0.298665 1.377925 -1.058625 15 1 0 0.303209 1.513740 0.679710 16 1 0 0.950269 -1.032325 -0.904102 17 1 0 1.627281 -1.859844 1.222139 18 1 0 1.025457 -0.538703 1.982250 19 1 0 -1.537447 -0.798072 -1.822761 20 1 0 4.318775 -0.411108 -0.284138 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1103421 0.5146352 0.5008142 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.3626607942 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752637282 A.U. after 11 cycles Convg = 0.6816D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001868632 RMS 0.000244440 Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 5.49D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00222 0.00704 0.01099 0.01146 0.01738 Eigenvalues --- 0.02271 0.02332 0.02463 0.02473 0.02482 Eigenvalues --- 0.03911 0.03969 0.04163 0.04222 0.04899 Eigenvalues --- 0.05422 0.05483 0.06918 0.09848 0.13079 Eigenvalues --- 0.15214 0.15888 0.16000 0.16002 0.16007 Eigenvalues --- 0.16442 0.17630 0.18802 0.21372 0.22152 Eigenvalues --- 0.23267 0.23647 0.25084 0.27098 0.27964 Eigenvalues --- 0.34335 0.34402 0.34418 0.35039 0.35401 Eigenvalues --- 0.36143 0.43294 0.43843 0.44019 0.44149 Eigenvalues --- 0.44909 0.49683 0.50760 0.53465 0.55033 Eigenvalues --- 0.56759 0.61727 0.71432 1.010381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.32831 -0.21001 -0.09626 -0.02681 -0.00352 DIIS coeff's: 0.00830 Cosine: 0.894 > 0.500 Length: 1.185 GDIIS step was calculated using 6 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.00804728 RMS(Int)= 0.00005656 Iteration 2 RMS(Cart)= 0.00006834 RMS(Int)= 0.00001205 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001205 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59667 0.00014 0.00041 0.00012 0.00052 2.59719 R2 2.60565 -0.00033 -0.00031 -0.00022 -0.00053 2.60512 R3 2.04632 -0.00030 -0.00176 0.00044 -0.00132 2.04500 R4 2.58743 -0.00041 -0.00083 -0.00040 -0.00123 2.58620 R5 2.48101 0.00030 0.00068 0.00029 0.00097 2.48198 R6 2.04598 -0.00034 -0.00162 0.00028 -0.00133 2.04465 R7 2.82410 0.00008 -0.00058 0.00080 0.00022 2.82432 R8 2.91065 0.00022 0.00002 0.00102 0.00104 2.91168 R9 2.07451 0.00006 -0.00001 0.00031 0.00030 2.07481 R10 2.07118 -0.00011 -0.00002 -0.00037 -0.00040 2.07078 R11 2.61909 -0.00045 -0.00069 -0.00049 -0.00118 2.61791 R12 2.90119 -0.00072 -0.00096 -0.00145 -0.00241 2.89878 R13 2.76805 -0.00008 -0.00084 -0.00003 -0.00087 2.76718 R14 2.07711 0.00000 -0.00002 0.00008 0.00005 2.07716 R15 2.56892 0.00033 0.00083 0.00134 0.00216 2.57108 R16 2.28844 -0.00013 -0.00032 0.00005 -0.00027 2.28816 R17 1.92409 -0.00010 -0.00007 -0.00030 -0.00037 1.92372 R18 1.92680 -0.00013 -0.00012 -0.00037 -0.00049 1.92631 R19 1.90824 -0.00013 -0.00113 0.00052 -0.00061 1.90763 R20 1.84826 -0.00187 -0.00219 -0.00151 -0.00369 1.84456 A1 1.94694 -0.00016 -0.00027 -0.00035 -0.00063 1.94631 A2 2.22202 -0.00003 0.00016 -0.00055 -0.00039 2.22163 A3 2.11423 0.00019 0.00011 0.00091 0.00102 2.11524 A4 1.95179 -0.00024 0.00031 -0.00157 -0.00126 1.95053 A5 2.13115 0.00028 0.00033 0.00185 0.00219 2.13334 A6 2.20025 -0.00004 -0.00064 -0.00028 -0.00093 2.19932 A7 2.00289 0.00006 -0.00020 0.00056 0.00036 2.00325 A8 1.94191 -0.00007 -0.00113 -0.00021 -0.00135 1.94056 A9 1.89231 0.00001 0.00083 0.00004 0.00086 1.89317 A10 1.88608 0.00001 0.00057 -0.00050 0.00008 1.88616 A11 1.89564 -0.00002 -0.00039 0.00016 -0.00022 1.89542 A12 1.83736 0.00002 0.00037 -0.00009 0.00029 1.83765 A13 2.30412 -0.00012 0.00004 -0.00019 -0.00015 2.30396 A14 1.81873 0.00003 0.00034 -0.00055 -0.00020 1.81853 A15 2.16008 0.00010 -0.00039 0.00071 0.00032 2.16040 A16 1.91884 0.00010 0.00006 0.00025 0.00031 1.91915 A17 1.94296 0.00000 -0.00025 -0.00007 -0.00032 1.94264 A18 1.91559 -0.00003 -0.00038 0.00045 0.00006 1.91565 A19 1.96327 -0.00013 -0.00061 -0.00089 -0.00151 1.96176 A20 1.85737 0.00003 0.00010 0.00082 0.00091 1.85828 A21 1.86268 0.00002 0.00114 -0.00050 0.00064 1.86332 A22 1.93462 0.00012 -0.00001 -0.00034 -0.00041 1.93421 A23 2.21110 0.00023 0.00059 0.00076 0.00128 2.21237 A24 2.13696 -0.00035 -0.00031 -0.00047 -0.00085 2.13611 A25 1.91948 0.00003 0.00082 0.00054 0.00136 1.92084 A26 1.92044 -0.00005 0.00048 -0.00003 0.00045 1.92090 A27 1.86851 0.00006 0.00098 0.00085 0.00183 1.87034 A28 1.87603 0.00025 -0.00008 0.00143 0.00135 1.87738 A29 2.20235 -0.00009 0.00047 -0.00061 -0.00015 2.20221 A30 2.20478 -0.00016 -0.00039 -0.00086 -0.00125 2.20353 A31 1.83128 0.00012 -0.00029 0.00102 0.00073 1.83200 A32 1.85453 0.00006 0.00240 -0.00129 0.00111 1.85564 D1 3.11976 0.00001 -0.00014 -0.00002 -0.00016 3.11961 D2 0.00267 0.00002 0.00034 0.00102 0.00136 0.00403 D3 -0.01966 0.00002 -0.00040 0.00065 0.00024 -0.01942 D4 -3.13675 0.00003 0.00008 0.00168 0.00175 -3.13500 D5 -0.00003 0.00002 -0.00057 0.00105 0.00048 0.00045 D6 3.13954 0.00001 -0.00032 0.00043 0.00011 3.13965 D7 0.00454 0.00006 -0.00039 0.00354 0.00315 0.00768 D8 3.13879 -0.00002 -0.00113 -0.00082 -0.00195 3.13685 D9 -3.13695 0.00002 0.00015 0.00111 0.00126 -3.13569 D10 -0.00270 -0.00006 -0.00059 -0.00325 -0.00384 -0.00653 D11 -0.00277 -0.00005 0.00058 -0.00280 -0.00222 -0.00499 D12 3.13871 -0.00001 0.00002 -0.00026 -0.00024 3.13847 D13 2.05904 0.00001 -0.00015 0.00040 0.00025 2.05929 D14 -1.11112 -0.00001 -0.00070 -0.00083 -0.00152 -1.11264 D15 -2.07592 0.00000 -0.00043 -0.00002 -0.00045 -2.07637 D16 1.03710 -0.00001 -0.00098 -0.00125 -0.00223 1.03488 D17 -0.06335 -0.00001 -0.00012 -0.00022 -0.00035 -0.06370 D18 3.04967 -0.00002 -0.00067 -0.00145 -0.00212 3.04755 D19 3.11232 0.00004 0.00451 0.00523 0.00973 3.12206 D20 -0.98331 -0.00005 0.00357 0.00421 0.00778 -0.97553 D21 1.07499 -0.00004 0.00458 0.00382 0.00840 1.08339 D22 0.93444 0.00009 0.00569 0.00550 0.01119 0.94563 D23 3.12199 -0.00000 0.00475 0.00448 0.00923 3.13122 D24 -1.10290 0.00001 0.00576 0.00410 0.00986 -1.09304 D25 -1.05029 0.00007 0.00515 0.00578 0.01093 -1.03936 D26 1.13726 -0.00002 0.00421 0.00476 0.00897 1.14623 D27 -3.08763 -0.00001 0.00522 0.00438 0.00960 -3.07803 D28 -0.00419 -0.00005 0.00002 -0.00263 -0.00261 -0.00680 D29 -3.13843 0.00004 0.00075 0.00173 0.00248 -3.13595 D30 -3.12389 -0.00003 0.00043 -0.00169 -0.00125 -3.12514 D31 0.02506 0.00005 0.00116 0.00267 0.00384 0.02890 D32 -3.05339 0.00012 0.00484 0.01157 0.01641 -3.03698 D33 0.12176 0.00014 0.00258 0.01341 0.01600 0.13776 D34 1.05390 0.00013 0.00559 0.01212 0.01770 1.07160 D35 -2.05414 0.00015 0.00332 0.01396 0.01729 -2.03685 D36 -0.97993 0.00015 0.00448 0.01271 0.01719 -0.96275 D37 2.19521 0.00017 0.00222 0.01455 0.01677 2.21199 D38 -3.08123 -0.00004 0.00039 0.00194 0.00232 -3.07891 D39 -1.02705 0.00002 0.00236 0.00329 0.00566 -1.02140 D40 -0.91866 0.00000 -0.00019 0.00155 0.00136 -0.91730 D41 1.13552 0.00006 0.00179 0.00290 0.00469 1.14021 D42 1.11199 -0.00002 0.00029 0.00175 0.00204 1.11403 D43 -3.11701 0.00004 0.00227 0.00310 0.00537 -3.11165 D44 -3.10072 0.00005 -0.00036 0.00226 0.00189 -3.09883 D45 0.00899 0.00004 0.00178 0.00054 0.00233 0.01132 Item Value Threshold Converged? Maximum Force 0.001869 0.002500 YES RMS Force 0.000244 0.001667 YES Maximum Displacement 0.035170 0.010000 NO RMS Displacement 0.008046 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135575 0.000000 3 C 2.621437 3.660649 0.000000 4 C 1.374374 2.221824 1.494565 0.000000 5 C 3.702031 4.415683 1.540795 2.556953 0.000000 6 C 4.997871 5.869172 2.518075 3.882389 1.533970 7 N 3.734263 4.579411 2.481496 2.985328 1.464328 8 N 2.177567 1.368558 2.540748 1.385339 3.213974 9 N 1.378572 1.313408 3.744516 2.275762 4.685959 10 O 6.060093 6.721384 3.721244 4.932641 2.384941 11 O 5.345353 6.444772 2.830029 4.320296 2.458121 12 H 1.082165 3.163310 3.040531 2.205029 4.144069 13 H 3.191645 1.081983 4.633685 3.253735 5.265396 14 H 3.317537 4.074771 1.097941 2.150641 2.151492 15 H 2.762346 4.321357 1.095810 2.114776 2.156824 16 H 4.105219 4.265216 2.174248 2.835837 1.099187 17 H 4.721409 5.390316 3.368596 3.942325 2.050117 18 H 3.736222 5.005012 2.678964 3.251105 2.051170 19 H 3.160133 2.126729 2.845861 2.142934 3.208650 20 H 6.831846 7.596732 4.398269 5.719103 3.220251 6 7 8 9 10 6 C 0.000000 7 N 2.491845 0.000000 8 N 4.614326 3.673121 0.000000 9 N 6.099625 4.652807 2.220484 0.000000 10 O 1.360558 2.904398 5.471196 7.060818 0.000000 11 O 1.210843 3.447844 5.210384 6.555285 2.254386 12 H 5.268941 4.030120 3.236202 2.148704 6.380193 13 H 6.722653 5.419891 2.150144 2.137003 7.478255 14 H 2.681542 3.409238 2.873046 4.318709 3.920074 15 H 2.732550 2.764103 3.407602 4.083323 4.016701 16 H 2.125431 2.069004 2.992927 4.832350 2.573379 17 H 2.650874 1.017990 4.470252 5.558077 2.550298 18 H 2.747260 1.019358 4.215724 4.814166 3.302892 19 H 4.502358 3.869467 1.009475 3.185705 5.216315 20 H 1.884216 3.769142 6.325558 7.898117 0.976101 11 12 13 14 15 11 O 0.000000 12 H 5.467657 0.000000 13 H 7.356555 4.181366 0.000000 14 H 2.721215 3.782038 4.956642 0.000000 15 H 2.715878 2.767765 5.365857 1.743790 0.000000 16 H 3.143516 4.763321 4.943506 2.498472 3.067468 17 H 3.729578 5.023320 6.139189 4.178313 3.666755 18 H 3.433632 3.748516 5.935492 3.667791 2.538244 19 H 5.174278 4.194909 2.543484 2.945204 3.870907 20 H 2.285113 7.075651 8.375772 4.469755 4.554397 16 17 18 19 20 16 H 0.000000 17 H 2.381813 0.000000 18 H 2.929186 1.639452 0.000000 19 H 2.665824 4.513155 4.582321 0.000000 20 H 3.474422 3.408922 4.008976 6.067100 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326378 0.725656 0.824352 2 6 0 -3.270991 -0.562180 -0.593346 3 6 0 0.096931 0.808899 -0.171930 4 6 0 -1.337853 0.402051 -0.073982 5 6 0 1.106166 -0.349135 -0.051717 6 6 0 2.536637 0.185990 -0.194746 7 7 0 0.911963 -1.097158 1.192069 8 7 0 -1.967478 -0.427214 -0.987796 9 7 0 -3.523320 0.125083 0.497086 10 8 0 3.434623 -0.835736 -0.223336 11 8 0 2.874268 1.347811 -0.242892 12 1 0 -2.239103 1.364858 1.693193 13 1 0 -3.979631 -1.169474 -1.140804 14 1 0 0.296022 1.337783 -1.113268 15 1 0 0.305801 1.538060 0.618954 16 1 0 0.955580 -1.060366 -0.876148 17 1 0 1.624490 -1.818838 1.280310 18 1 0 1.012831 -0.475291 1.993441 19 1 0 -1.540150 -0.862663 -1.792044 20 1 0 4.317803 -0.423322 -0.275116 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1142219 0.5147739 0.5007432 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4246400180 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752668611 A.U. after 11 cycles Convg = 0.8611D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000348282 RMS 0.000094107 Step number 7 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.04D+00 RLast= 5.28D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00186 0.00466 0.00732 0.01114 0.01751 Eigenvalues --- 0.02280 0.02332 0.02444 0.02473 0.02681 Eigenvalues --- 0.03923 0.03963 0.04155 0.04293 0.04918 Eigenvalues --- 0.05427 0.05501 0.06994 0.09856 0.13221 Eigenvalues --- 0.15425 0.16000 0.16001 0.16008 0.16064 Eigenvalues --- 0.16373 0.17549 0.18802 0.21673 0.22408 Eigenvalues --- 0.23571 0.24544 0.25028 0.27349 0.28226 Eigenvalues --- 0.34295 0.34408 0.34500 0.34685 0.35563 Eigenvalues --- 0.36476 0.43520 0.44018 0.44094 0.44172 Eigenvalues --- 0.46721 0.50065 0.51050 0.54535 0.55114 Eigenvalues --- 0.57523 0.62881 0.81945 1.010751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.46819 -0.10718 -0.24668 -0.12043 0.01453 DIIS coeff's: -0.01311 0.00468 Cosine: 0.858 > 0.500 Length: 0.981 GDIIS step was calculated using 7 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.01365257 RMS(Int)= 0.00017610 Iteration 2 RMS(Cart)= 0.00020742 RMS(Int)= 0.00001465 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001465 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59719 0.00011 0.00071 0.00012 0.00084 2.59803 R2 2.60512 -0.00028 -0.00047 -0.00053 -0.00100 2.60412 R3 2.04500 0.00020 -0.00179 0.00075 -0.00104 2.04396 R4 2.58620 0.00003 -0.00114 -0.00009 -0.00122 2.58498 R5 2.48198 0.00001 0.00093 0.00011 0.00104 2.48303 R6 2.04465 0.00012 -0.00171 0.00049 -0.00121 2.04344 R7 2.82432 0.00000 -0.00014 0.00021 0.00007 2.82439 R8 2.91168 -0.00003 0.00018 0.00051 0.00068 2.91237 R9 2.07481 0.00003 0.00022 0.00022 0.00044 2.07525 R10 2.07078 -0.00001 -0.00033 -0.00004 -0.00037 2.07041 R11 2.61791 -0.00018 -0.00109 -0.00039 -0.00148 2.61643 R12 2.89878 -0.00032 -0.00174 -0.00137 -0.00311 2.89567 R13 2.76718 0.00022 -0.00080 0.00020 -0.00060 2.76658 R14 2.07716 -0.00006 0.00014 -0.00024 -0.00011 2.07705 R15 2.57108 -0.00035 0.00213 0.00086 0.00299 2.57408 R16 2.28816 0.00000 -0.00036 -0.00012 -0.00048 2.28769 R17 1.92372 0.00003 -0.00032 0.00001 -0.00031 1.92341 R18 1.92631 0.00002 -0.00039 -0.00007 -0.00045 1.92585 R19 1.90763 0.00020 -0.00095 0.00061 -0.00034 1.90729 R20 1.84456 -0.00014 -0.00343 -0.00054 -0.00397 1.84059 A1 1.94631 0.00004 -0.00026 -0.00009 -0.00036 1.94594 A2 2.22163 -0.00003 -0.00008 -0.00030 -0.00037 2.22126 A3 2.11524 -0.00000 0.00034 0.00039 0.00074 2.11598 A4 1.95053 0.00010 0.00004 -0.00032 -0.00027 1.95026 A5 2.13334 -0.00004 0.00118 0.00059 0.00177 2.13510 A6 2.19932 -0.00006 -0.00122 -0.00027 -0.00149 2.19783 A7 2.00325 0.00000 -0.00012 0.00050 0.00038 2.00363 A8 1.94056 0.00003 -0.00101 -0.00004 -0.00105 1.93951 A9 1.89317 -0.00004 0.00103 -0.00044 0.00059 1.89376 A10 1.88616 -0.00002 0.00032 -0.00016 0.00015 1.88631 A11 1.89542 0.00002 -0.00054 0.00014 -0.00040 1.89502 A12 1.83765 0.00000 0.00037 -0.00003 0.00034 1.83799 A13 2.30396 -0.00011 0.00011 -0.00050 -0.00039 2.30357 A14 1.81853 0.00005 0.00011 -0.00001 0.00009 1.81862 A15 2.16040 0.00007 -0.00024 0.00055 0.00030 2.16070 A16 1.91915 0.00004 -0.00039 0.00038 -0.00001 1.91914 A17 1.94264 0.00001 -0.00033 -0.00023 -0.00057 1.94207 A18 1.91565 0.00001 -0.00038 0.00098 0.00059 1.91624 A19 1.96176 -0.00009 -0.00084 -0.00199 -0.00283 1.95893 A20 1.85828 0.00003 0.00079 0.00102 0.00181 1.86010 A21 1.86332 0.00001 0.00126 -0.00005 0.00121 1.86453 A22 1.93421 0.00010 -0.00105 0.00059 -0.00055 1.93367 A23 2.21237 0.00003 0.00164 0.00013 0.00169 2.21406 A24 2.13611 -0.00014 -0.00034 -0.00081 -0.00122 2.13489 A25 1.92084 -0.00001 0.00153 0.00020 0.00173 1.92257 A26 1.92090 0.00001 0.00086 -0.00000 0.00085 1.92174 A27 1.87034 0.00001 0.00163 0.00067 0.00228 1.87262 A28 1.87738 -0.00012 0.00036 0.00020 0.00056 1.87794 A29 2.20221 0.00006 0.00048 -0.00008 0.00039 2.20260 A30 2.20353 0.00006 -0.00087 -0.00015 -0.00103 2.20250 A31 1.83200 -0.00006 -0.00025 0.00025 -0.00001 1.83200 A32 1.85564 -0.00013 0.00060 -0.00034 0.00025 1.85589 D1 3.11961 0.00000 -0.00057 0.00100 0.00042 3.12003 D2 0.00403 -0.00003 0.00071 -0.00047 0.00024 0.00426 D3 -0.01942 0.00000 -0.00013 0.00022 0.00009 -0.01933 D4 -3.13500 -0.00003 0.00115 -0.00125 -0.00010 -3.13509 D5 0.00045 -0.00002 -0.00013 -0.00161 -0.00174 -0.00129 D6 3.13965 -0.00002 -0.00055 -0.00088 -0.00143 3.13822 D7 0.00768 -0.00009 0.00100 -0.00355 -0.00255 0.00513 D8 3.13685 -0.00009 -0.00190 -0.00557 -0.00748 3.12937 D9 -3.13569 -0.00003 0.00045 -0.00094 -0.00049 -3.13619 D10 -0.00653 -0.00003 -0.00246 -0.00296 -0.00542 -0.01195 D11 -0.00499 0.00007 -0.00053 0.00314 0.00261 -0.00238 D12 3.13847 0.00001 0.00004 0.00041 0.00045 3.13892 D13 2.05929 -0.00002 -0.00009 -0.00137 -0.00147 2.05783 D14 -1.11264 0.00002 -0.00159 0.00033 -0.00125 -1.11390 D15 -2.07637 -0.00002 -0.00058 -0.00124 -0.00182 -2.07819 D16 1.03488 0.00001 -0.00208 0.00046 -0.00161 1.03327 D17 -0.06370 -0.00002 -0.00008 -0.00156 -0.00164 -0.06534 D18 3.04755 0.00001 -0.00158 0.00015 -0.00143 3.04612 D19 3.12206 0.00007 0.00869 0.00726 0.01595 3.13801 D20 -0.97553 -0.00001 0.00709 0.00480 0.01188 -0.96365 D21 1.08339 0.00001 0.00818 0.00522 0.01340 1.09679 D22 0.94563 0.00004 0.00986 0.00708 0.01694 0.96257 D23 3.13122 -0.00003 0.00825 0.00463 0.01287 -3.13909 D24 -1.09304 -0.00002 0.00935 0.00504 0.01440 -1.07864 D25 -1.03936 0.00004 0.00954 0.00713 0.01667 -1.02270 D26 1.14623 -0.00004 0.00793 0.00467 0.01260 1.15883 D27 -3.07803 -0.00002 0.00903 0.00509 0.01412 -3.06391 D28 -0.00680 0.00007 -0.00100 0.00231 0.00131 -0.00549 D29 -3.13595 0.00007 0.00190 0.00433 0.00623 -3.12973 D30 -3.12514 0.00005 0.00015 0.00101 0.00116 -3.12398 D31 0.02890 0.00004 0.00305 0.00303 0.00607 0.03497 D32 -3.03698 0.00005 0.01170 0.01746 0.02915 -3.00783 D33 0.13776 0.00020 0.01112 0.02061 0.03174 0.16950 D34 1.07160 0.00007 0.01303 0.01892 0.03194 1.10354 D35 -2.03685 0.00022 0.01246 0.02207 0.03453 -2.00232 D36 -0.96275 0.00009 0.01148 0.01942 0.03089 -0.93186 D37 2.21199 0.00024 0.01090 0.02258 0.03349 2.24547 D38 -3.07891 0.00000 0.00153 0.00194 0.00347 -3.07543 D39 -1.02140 0.00001 0.00495 0.00289 0.00784 -1.01356 D40 -0.91730 -0.00000 0.00015 0.00079 0.00093 -0.91637 D41 1.14021 0.00001 0.00356 0.00173 0.00530 1.14551 D42 1.11403 -0.00001 0.00142 0.00092 0.00233 1.11636 D43 -3.11165 -0.00000 0.00483 0.00186 0.00670 -3.10495 D44 -3.09883 0.00011 0.00140 0.00343 0.00481 -3.09402 D45 0.01132 -0.00003 0.00194 0.00046 0.00242 0.01374 Item Value Threshold Converged? Maximum Force 0.000348 0.002500 YES RMS Force 0.000094 0.001667 YES Maximum Displacement 0.063732 0.010000 NO RMS Displacement 0.013655 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135574 0.000000 3 C 2.621644 3.660005 0.000000 4 C 1.374816 2.221127 1.494603 0.000000 5 C 3.702392 4.416485 1.541157 2.557600 0.000000 6 C 4.992595 5.870909 2.517018 3.881443 1.532324 7 N 3.728533 4.569190 2.481060 2.979207 1.464013 8 N 2.177376 1.367910 2.540305 1.384558 3.214986 9 N 1.378042 1.313960 3.744109 2.275409 4.685998 10 O 6.061126 6.720299 3.719910 4.932018 2.384370 11 O 5.335205 6.452187 2.832683 4.321788 2.457414 12 H 1.081616 3.163068 3.039960 2.204759 4.143154 13 H 3.190667 1.081341 4.633060 3.252810 5.266735 14 H 3.317750 4.072722 1.098174 2.150106 2.152091 15 H 2.762865 4.320953 1.095615 2.115098 2.156700 16 H 4.113659 4.275606 2.174955 2.842931 1.099130 17 H 4.716737 5.383797 3.368850 3.938649 2.050897 18 H 3.716362 4.982409 2.675488 3.235226 2.051292 19 H 3.159605 2.126181 2.844515 2.141515 3.207255 20 H 6.828715 7.595790 4.396272 5.717241 3.217623 6 7 8 9 10 6 C 0.000000 7 N 2.487847 0.000000 8 N 4.618766 3.663080 0.000000 9 N 6.096358 4.643543 2.220190 0.000000 10 O 1.362142 2.916807 5.469111 7.060800 0.000000 11 O 1.210592 3.432626 5.224434 6.550799 2.254825 12 H 5.258660 4.026640 3.235330 2.148203 6.381549 13 H 6.726834 5.408828 2.150044 2.136147 7.477314 14 H 2.688830 3.409174 2.871419 4.317979 3.915849 15 H 2.723576 2.769114 3.407124 4.083185 4.017334 16 H 2.125339 2.069592 3.002201 4.842125 2.560757 17 H 2.647477 1.017823 4.464554 5.550882 2.566426 18 H 2.745936 1.019118 4.196676 4.790005 3.327480 19 H 4.509574 3.855249 1.009293 3.185421 5.209976 20 H 1.884249 3.772927 6.325424 7.895228 0.974000 11 12 13 14 15 11 O 0.000000 12 H 5.445400 0.000000 13 H 7.368970 4.180064 0.000000 14 H 2.748216 3.782034 4.954514 0.000000 15 H 2.696679 2.767790 5.365152 1.744048 0.000000 16 H 3.152476 4.769656 4.954934 2.494007 3.067254 17 H 3.713353 5.019031 6.132383 4.179553 3.669623 18 H 3.412529 3.730823 5.912063 3.668727 2.541641 19 H 5.198178 4.193588 2.544289 2.943757 3.869564 20 H 2.285072 7.070336 8.376245 4.470109 4.550429 16 17 18 19 20 16 H 0.000000 17 H 2.384693 0.000000 18 H 2.929666 1.640502 0.000000 19 H 2.670778 4.503659 4.562676 0.000000 20 H 3.464606 3.413620 4.023674 6.066247 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.322337 0.774940 0.780513 2 6 0 -3.272362 -0.593433 -0.555783 3 6 0 0.097577 0.796364 -0.227741 4 6 0 -1.337126 0.397166 -0.100831 5 6 0 1.107315 -0.352732 -0.040192 6 6 0 2.536824 0.176261 -0.197316 7 7 0 0.905909 -1.033069 1.240398 8 7 0 -1.970295 -0.484248 -0.960602 9 7 0 -3.520160 0.156696 0.494167 10 8 0 3.433811 -0.848830 -0.203045 11 8 0 2.878166 1.335413 -0.270701 12 1 0 -2.230977 1.464547 1.608757 13 1 0 -3.984117 -1.230435 -1.062668 14 1 0 0.293057 1.266345 -1.200825 15 1 0 0.309721 1.572299 0.516096 16 1 0 0.963663 -1.106559 -0.827082 17 1 0 1.619427 -1.746406 1.374583 18 1 0 0.993932 -0.368398 2.007904 19 1 0 -1.544195 -0.970688 -1.735513 20 1 0 4.316160 -0.440435 -0.260920 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1206721 0.5151050 0.5007764 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5403126820 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752696079 A.U. after 12 cycles Convg = 0.6131D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001781591 RMS 0.000269263 Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.45D+00 RLast= 9.21D-02 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00139 0.00323 0.00725 0.01115 0.01754 Eigenvalues --- 0.02281 0.02332 0.02449 0.02473 0.03021 Eigenvalues --- 0.03923 0.03967 0.04156 0.04279 0.04867 Eigenvalues --- 0.05383 0.05483 0.06970 0.09864 0.13192 Eigenvalues --- 0.15392 0.15999 0.16001 0.16014 0.16153 Eigenvalues --- 0.16380 0.17524 0.18781 0.21716 0.22464 Eigenvalues --- 0.23601 0.24605 0.25077 0.27287 0.28438 Eigenvalues --- 0.34277 0.34410 0.34460 0.34824 0.35641 Eigenvalues --- 0.37091 0.43615 0.44020 0.44140 0.44197 Eigenvalues --- 0.46813 0.50441 0.50972 0.54111 0.55109 Eigenvalues --- 0.57495 0.64091 1.00465 1.180651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 1.20024 0.32550 -0.51289 -0.01522 -0.02713 DIIS coeff's: 0.03992 -0.00923 -0.00118 Cosine: 0.972 > 0.500 Length: 0.906 GDIIS step was calculated using 8 of the last 8 vectors. Iteration 1 RMS(Cart)= 0.01520864 RMS(Int)= 0.00024850 Iteration 2 RMS(Cart)= 0.00027920 RMS(Int)= 0.00000635 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59803 -0.00015 0.00052 0.00009 0.00061 2.59864 R2 2.60412 0.00003 -0.00051 -0.00048 -0.00099 2.60313 R3 2.04396 0.00060 -0.00056 0.00026 -0.00030 2.04366 R4 2.58498 0.00046 -0.00074 0.00007 -0.00067 2.58431 R5 2.48303 -0.00033 0.00061 0.00004 0.00065 2.48367 R6 2.04344 0.00055 -0.00065 0.00012 -0.00053 2.04290 R7 2.82439 0.00000 0.00036 -0.00025 0.00011 2.82450 R8 2.91237 -0.00015 0.00045 -0.00026 0.00018 2.91255 R9 2.07525 -0.00001 0.00030 0.00014 0.00045 2.07569 R10 2.07041 0.00006 -0.00039 0.00005 -0.00033 2.07008 R11 2.61643 0.00030 -0.00088 -0.00018 -0.00106 2.61537 R12 2.89567 0.00018 -0.00179 -0.00093 -0.00272 2.89295 R13 2.76658 0.00045 -0.00017 0.00046 0.00030 2.76688 R14 2.07705 -0.00012 0.00009 -0.00038 -0.00029 2.07677 R15 2.57408 -0.00123 0.00159 0.00045 0.00204 2.57611 R16 2.28769 0.00031 -0.00017 -0.00006 -0.00022 2.28746 R17 1.92341 0.00014 -0.00030 0.00015 -0.00016 1.92325 R18 1.92585 0.00015 -0.00037 0.00013 -0.00024 1.92561 R19 1.90729 0.00038 -0.00010 0.00013 0.00003 1.90732 R20 1.84059 0.00178 -0.00257 0.00004 -0.00253 1.83807 A1 1.94594 0.00014 -0.00022 0.00012 -0.00011 1.94584 A2 2.22126 -0.00005 -0.00034 -0.00011 -0.00045 2.22081 A3 2.11598 -0.00009 0.00056 -0.00000 0.00056 2.11654 A4 1.95026 0.00008 -0.00048 0.00050 0.00002 1.95028 A5 2.13510 -0.00018 0.00138 -0.00035 0.00103 2.13613 A6 2.19783 0.00010 -0.00091 -0.00015 -0.00106 2.19677 A7 2.00363 -0.00004 0.00017 -0.00002 0.00015 2.00378 A8 1.93951 0.00011 -0.00033 0.00002 -0.00031 1.93920 A9 1.89376 -0.00005 0.00040 -0.00003 0.00038 1.89414 A10 1.88631 -0.00006 -0.00014 -0.00001 -0.00015 1.88615 A11 1.89502 0.00005 -0.00022 -0.00015 -0.00037 1.89464 A12 1.83799 -0.00001 0.00013 0.00019 0.00032 1.83832 A13 2.30357 -0.00009 -0.00013 -0.00056 -0.00069 2.30288 A14 1.81862 -0.00002 -0.00014 0.00025 0.00011 1.81873 A15 2.16070 0.00012 0.00026 0.00031 0.00057 2.16127 A16 1.91914 0.00005 -0.00022 0.00020 -0.00003 1.91911 A17 1.94207 0.00006 -0.00025 -0.00018 -0.00043 1.94164 A18 1.91624 0.00001 0.00011 0.00076 0.00087 1.91710 A19 1.95893 -0.00013 -0.00097 -0.00277 -0.00374 1.95519 A20 1.86010 0.00003 0.00101 0.00153 0.00254 1.86264 A21 1.86453 -0.00002 0.00042 0.00061 0.00103 1.86556 A22 1.93367 0.00009 -0.00082 0.00035 -0.00048 1.93319 A23 2.21406 -0.00026 0.00135 -0.00014 0.00120 2.21526 A24 2.13489 0.00016 -0.00059 -0.00032 -0.00092 2.13397 A25 1.92257 -0.00009 0.00108 0.00001 0.00109 1.92366 A26 1.92174 0.00003 0.00050 0.00023 0.00073 1.92247 A27 1.87262 -0.00003 0.00124 0.00042 0.00165 1.87427 A28 1.87794 -0.00022 0.00066 -0.00055 0.00011 1.87805 A29 2.20260 0.00004 0.00006 0.00025 0.00029 2.20289 A30 2.20250 0.00018 -0.00077 0.00021 -0.00057 2.20193 A31 1.83200 0.00002 0.00017 -0.00032 -0.00016 1.83184 A32 1.85589 -0.00019 -0.00107 0.00009 -0.00098 1.85491 D1 3.12003 -0.00001 -0.00034 0.00039 0.00005 3.12008 D2 0.00426 -0.00003 0.00041 0.00001 0.00042 0.00469 D3 -0.01933 0.00003 0.00033 0.00099 0.00132 -0.01801 D4 -3.13509 0.00002 0.00108 0.00061 0.00169 -3.13340 D5 -0.00129 0.00009 0.00023 0.00135 0.00157 0.00028 D6 3.13822 0.00005 -0.00041 0.00079 0.00039 3.13861 D7 0.00513 0.00011 0.00110 0.00231 0.00341 0.00854 D8 3.12937 0.00004 -0.00234 -0.00262 -0.00497 3.12439 D9 -3.13619 0.00002 0.00030 0.00067 0.00097 -3.13522 D10 -0.01195 -0.00005 -0.00314 -0.00427 -0.00742 -0.01937 D11 -0.00238 -0.00012 -0.00081 -0.00222 -0.00303 -0.00541 D12 3.13892 -0.00003 0.00003 -0.00051 -0.00049 3.13843 D13 2.05783 0.00001 -0.00025 -0.00027 -0.00052 2.05731 D14 -1.11390 0.00003 -0.00113 0.00017 -0.00097 -1.11487 D15 -2.07819 -0.00001 -0.00059 -0.00028 -0.00086 -2.07906 D16 1.03327 -0.00000 -0.00148 0.00016 -0.00131 1.03195 D17 -0.06534 0.00001 -0.00038 -0.00005 -0.00042 -0.06576 D18 3.04612 0.00002 -0.00126 0.00039 -0.00087 3.04525 D19 3.13801 0.00009 0.00787 0.00743 0.01530 -3.12988 D20 -0.96365 -0.00001 0.00629 0.00387 0.01016 -0.95349 D21 1.09679 0.00001 0.00671 0.00500 0.01172 1.10851 D22 0.96257 0.00002 0.00830 0.00742 0.01572 0.97829 D23 -3.13909 -0.00007 0.00672 0.00386 0.01058 -3.12850 D24 -1.07864 -0.00005 0.00714 0.00499 0.01214 -1.06650 D25 -1.02270 0.00004 0.00834 0.00727 0.01561 -1.00708 D26 1.15883 -0.00005 0.00676 0.00371 0.01047 1.16931 D27 -3.06391 -0.00003 0.00718 0.00484 0.01203 -3.05188 D28 -0.00549 -0.00005 -0.00088 -0.00133 -0.00220 -0.00769 D29 -3.12973 0.00003 0.00256 0.00361 0.00616 -3.12356 D30 -3.12398 -0.00005 -0.00019 -0.00165 -0.00184 -3.12582 D31 0.03497 0.00002 0.00325 0.00329 0.00653 0.04149 D32 -3.00783 0.00002 0.01312 0.02126 0.03437 -2.97346 D33 0.16950 0.00024 0.01592 0.02437 0.04030 0.20979 D34 1.10354 -0.00000 0.01430 0.02334 0.03763 1.14117 D35 -2.00232 0.00022 0.01710 0.02645 0.04356 -1.95876 D36 -0.93186 0.00007 0.01370 0.02317 0.03687 -0.89499 D37 2.24547 0.00030 0.01650 0.02628 0.04279 2.28826 D38 -3.07543 0.00003 0.00186 0.00123 0.00308 -3.07235 D39 -1.01356 -0.00004 0.00433 0.00190 0.00623 -1.00732 D40 -0.91637 0.00004 0.00067 -0.00070 -0.00003 -0.91640 D41 1.14551 -0.00003 0.00314 -0.00002 0.00312 1.14863 D42 1.11636 -0.00000 0.00161 0.00002 0.00164 1.11800 D43 -3.10495 -0.00007 0.00409 0.00069 0.00479 -3.10016 D44 -3.09402 0.00014 0.00311 0.00380 0.00690 -3.08712 D45 0.01374 -0.00008 0.00047 0.00086 0.00135 0.01509 Item Value Threshold Converged? Maximum Force 0.001782 0.002500 YES RMS Force 0.000269 0.001667 YES Maximum Displacement 0.073809 0.010000 NO RMS Displacement 0.015214 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135292 0.000000 3 C 2.621588 3.659608 0.000000 4 C 1.375139 2.220474 1.494661 0.000000 5 C 3.702456 4.416110 1.541254 2.557852 0.000000 6 C 4.987172 5.871805 2.515895 3.880272 1.530884 7 N 3.723753 4.558277 2.480903 2.973914 1.464169 8 N 2.177279 1.367558 2.540249 1.383994 3.215854 9 N 1.377517 1.314302 3.743735 2.275159 4.686001 10 O 6.062262 6.716978 3.717180 4.930332 2.383624 11 O 5.323736 6.459788 2.836261 4.323356 2.456709 12 H 1.081458 3.162879 3.039111 2.204675 4.142536 13 H 3.189871 1.081059 4.632872 3.252132 5.266679 14 H 3.317982 4.072671 1.098410 2.150114 2.152233 15 H 2.762776 4.320484 1.095440 2.115296 2.156380 16 H 4.121032 4.284016 2.175560 2.849044 1.098977 17 H 4.712956 5.375882 3.369085 3.935388 2.051715 18 H 3.699944 4.961318 2.673064 3.222045 2.051834 19 H 3.159419 2.126022 2.844207 2.140706 3.206191 20 H 6.825454 7.593222 4.393118 5.714529 3.214978 6 7 8 9 10 6 C 0.000000 7 N 2.483646 0.000000 8 N 4.622995 3.654521 0.000000 9 N 6.093078 4.635739 2.220193 0.000000 10 O 1.363221 2.931883 5.465174 7.060828 0.000000 11 O 1.210474 3.413600 5.239585 6.545488 2.255116 12 H 5.248703 4.024767 3.234934 2.147929 6.384411 13 H 6.729933 5.396703 2.150086 2.135645 7.473366 14 H 2.695208 3.409229 2.870962 4.317797 3.907683 15 H 2.715065 2.773388 3.406887 4.082630 4.017985 16 H 2.125904 2.070381 3.010602 4.851045 2.546509 17 H 2.643504 1.017740 4.459636 5.545011 2.586167 18 H 2.743212 1.018990 4.180754 4.769739 3.354032 19 H 4.516907 3.842841 1.009308 3.185528 5.201112 20 H 1.883561 3.778064 6.324110 7.892328 0.972663 11 12 13 14 15 11 O 0.000000 12 H 5.420866 0.000000 13 H 7.381905 4.179310 0.000000 14 H 2.777936 3.781428 4.954822 0.000000 15 H 2.677336 2.766885 5.364693 1.744311 0.000000 16 H 3.163926 4.775591 4.964007 2.490119 3.066930 17 H 3.692718 5.016662 6.123510 4.180419 3.671965 18 H 3.384503 3.717301 5.889833 3.669800 2.544945 19 H 5.224573 4.193015 2.544982 2.944287 3.869173 20 H 2.283923 7.065838 8.374557 4.467196 4.546217 16 17 18 19 20 16 H 0.000000 17 H 2.387064 0.000000 18 H 2.930366 1.641330 0.000000 19 H 2.675507 4.495022 4.546014 0.000000 20 H 3.454636 3.420233 4.038288 6.063993 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318354 0.826373 0.727979 2 6 0 -3.272989 -0.627183 -0.511102 3 6 0 0.098370 0.778655 -0.286855 4 6 0 -1.336309 0.389938 -0.129994 5 6 0 1.108072 -0.356299 -0.026384 6 6 0 2.536808 0.165224 -0.200548 7 7 0 0.900456 -0.959072 1.291702 8 7 0 -1.973099 -0.544600 -0.927852 9 7 0 -3.517303 0.192364 0.486918 10 8 0 3.431893 -0.862847 -0.184273 11 8 0 2.882211 1.321326 -0.297353 12 1 0 -2.223253 1.569667 1.507737 13 1 0 -3.987316 -1.295542 -0.971232 14 1 0 0.291322 1.182764 -1.289836 15 1 0 0.313431 1.601741 0.403265 16 1 0 0.970555 -1.155436 -0.768153 17 1 0 1.614862 -1.660603 1.474112 18 1 0 0.978213 -0.249132 2.018530 19 1 0 -1.548412 -1.084802 -1.667126 20 1 0 4.313786 -0.457574 -0.248246 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1261712 0.5155380 0.5008365 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6471005839 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752703357 A.U. after 12 cycles Convg = 0.6094D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003065010 RMS 0.000423351 Step number 9 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.65D-01 RLast= 1.06D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00083 0.00268 0.00721 0.01128 0.01755 Eigenvalues --- 0.02282 0.02342 0.02463 0.02473 0.03332 Eigenvalues --- 0.03921 0.03971 0.04158 0.04241 0.04814 Eigenvalues --- 0.05370 0.05483 0.06959 0.09871 0.13157 Eigenvalues --- 0.15370 0.15996 0.16000 0.16012 0.16031 Eigenvalues --- 0.16512 0.17621 0.18749 0.21598 0.22404 Eigenvalues --- 0.23617 0.24622 0.25179 0.27242 0.28621 Eigenvalues --- 0.34266 0.34411 0.34438 0.35055 0.35710 Eigenvalues --- 0.37697 0.43672 0.44020 0.44141 0.44234 Eigenvalues --- 0.46484 0.50595 0.50985 0.53767 0.55134 Eigenvalues --- 0.57382 0.64274 1.00717 1.563151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 DIIS coeff's: 2.76901 -1.24423 -1.53607 0.55290 0.30085 DIIS coeff's: 0.16528 -0.02577 0.02462 -0.00659 Cosine: 0.904 > 0.410 Length: 1.887 GDIIS step was calculated using 9 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03288613 RMS(Int)= 0.00132781 Iteration 2 RMS(Cart)= 0.00145161 RMS(Int)= 0.00001486 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00001476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001476 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59864 -0.00035 0.00057 -0.00018 0.00039 2.59902 R2 2.60313 0.00036 -0.00168 0.00036 -0.00133 2.60180 R3 2.04366 0.00073 0.00153 -0.00097 0.00056 2.04422 R4 2.58431 0.00069 0.00004 -0.00006 -0.00002 2.58429 R5 2.48367 -0.00051 0.00029 0.00010 0.00039 2.48406 R6 2.04290 0.00074 0.00091 -0.00068 0.00023 2.04314 R7 2.82450 -0.00002 0.00028 -0.00005 0.00023 2.82473 R8 2.91255 -0.00013 0.00013 -0.00017 -0.00005 2.91250 R9 2.07569 -0.00005 0.00060 0.00015 0.00075 2.07644 R10 2.07008 0.00010 -0.00022 -0.00041 -0.00063 2.06945 R11 2.61537 0.00068 -0.00109 0.00033 -0.00076 2.61461 R12 2.89295 0.00061 -0.00377 -0.00012 -0.00389 2.88907 R13 2.76688 0.00049 0.00175 0.00071 0.00246 2.76934 R14 2.07677 -0.00021 -0.00075 -0.00057 -0.00132 2.07545 R15 2.57611 -0.00175 0.00082 0.00012 0.00094 2.57705 R16 2.28746 0.00048 0.00025 0.00019 0.00044 2.28791 R17 1.92325 0.00020 0.00014 -0.00004 0.00010 1.92335 R18 1.92561 0.00022 0.00004 -0.00005 -0.00001 1.92560 R19 1.90732 0.00039 0.00122 -0.00075 0.00047 1.90779 R20 1.83807 0.00307 -0.00104 0.00004 -0.00101 1.83706 A1 1.94584 0.00016 0.00014 -0.00021 -0.00007 1.94576 A2 2.22081 -0.00004 -0.00095 -0.00021 -0.00116 2.21965 A3 2.11654 -0.00012 0.00081 0.00042 0.00123 2.11777 A4 1.95028 0.00001 0.00020 -0.00054 -0.00033 1.94995 A5 2.13613 -0.00025 0.00062 0.00001 0.00063 2.13676 A6 2.19677 0.00024 -0.00083 0.00053 -0.00031 2.19646 A7 2.00378 -0.00001 0.00036 -0.00021 0.00016 2.00393 A8 1.93920 0.00012 0.00043 -0.00011 0.00032 1.93952 A9 1.89414 -0.00006 -0.00059 0.00145 0.00085 1.89499 A10 1.88615 -0.00011 -0.00053 -0.00128 -0.00180 1.88436 A11 1.89464 0.00007 -0.00003 -0.00023 -0.00026 1.89438 A12 1.83832 -0.00001 0.00035 0.00043 0.00078 1.83910 A13 2.30288 -0.00007 -0.00177 -0.00036 -0.00213 2.30075 A14 1.81873 -0.00007 0.00020 -0.00011 0.00011 1.81884 A15 2.16127 0.00014 0.00160 0.00044 0.00204 2.16331 A16 1.91911 0.00008 0.00069 0.00008 0.00074 1.91985 A17 1.94164 0.00014 -0.00068 0.00089 0.00019 1.94182 A18 1.91710 -0.00001 0.00215 0.00002 0.00217 1.91927 A19 1.95519 -0.00023 -0.00660 -0.00385 -0.01046 1.94474 A20 1.86264 0.00005 0.00425 0.00260 0.00684 1.86947 A21 1.86556 -0.00004 0.00054 0.00040 0.00096 1.86652 A22 1.93319 0.00018 0.00094 -0.00085 0.00014 1.93333 A23 2.21526 -0.00055 -0.00014 -0.00019 -0.00028 2.21498 A24 2.13397 0.00037 -0.00149 0.00084 -0.00061 2.13336 A25 1.92366 -0.00016 0.00022 -0.00038 -0.00014 1.92352 A26 1.92247 0.00001 0.00028 0.00006 0.00036 1.92283 A27 1.87427 -0.00004 0.00131 0.00002 0.00136 1.87563 A28 1.87805 -0.00022 -0.00039 0.00042 0.00000 1.87805 A29 2.20289 -0.00001 0.00012 -0.00046 -0.00039 2.20251 A30 2.20193 0.00023 -0.00002 -0.00005 -0.00012 2.20181 A31 1.83184 0.00012 -0.00017 0.00044 0.00027 1.83211 A32 1.85491 -0.00004 -0.00168 -0.00017 -0.00185 1.85306 D1 3.12008 0.00002 0.00147 0.00164 0.00314 3.12321 D2 0.00469 -0.00001 -0.00043 0.00274 0.00231 0.00700 D3 -0.01801 0.00002 0.00264 0.00159 0.00424 -0.01377 D4 -3.13340 -0.00001 0.00073 0.00269 0.00341 -3.12999 D5 0.00028 -0.00000 0.00167 -0.00269 -0.00102 -0.00074 D6 3.13861 -0.00001 0.00059 -0.00264 -0.00205 3.13656 D7 0.00854 -0.00003 0.00210 0.00013 0.00223 0.01077 D8 3.12439 -0.00002 -0.00955 -0.00393 -0.01346 3.11094 D9 -3.13522 -0.00002 0.00042 0.00010 0.00050 -3.13471 D10 -0.01937 -0.00001 -0.01123 -0.00396 -0.01518 -0.03455 D11 -0.00541 0.00002 -0.00228 0.00152 -0.00076 -0.00618 D12 3.13843 0.00001 -0.00053 0.00156 0.00103 3.13947 D13 2.05731 0.00004 -0.00162 0.00546 0.00384 2.06115 D14 -1.11487 0.00007 0.00059 0.00417 0.00476 -1.11011 D15 -2.07906 -0.00001 -0.00169 0.00351 0.00181 -2.07724 D16 1.03195 0.00002 0.00053 0.00222 0.00274 1.03469 D17 -0.06576 0.00001 -0.00138 0.00482 0.00343 -0.06233 D18 3.04525 0.00004 0.00083 0.00352 0.00436 3.04960 D19 -3.12988 0.00010 0.02055 0.00260 0.02316 -3.10672 D20 -0.95349 -0.00003 0.01206 -0.00167 0.01039 -0.94310 D21 1.10851 -0.00000 0.01370 -0.00061 0.01308 1.12159 D22 0.97829 0.00003 0.02014 0.00390 0.02404 1.00233 D23 -3.12850 -0.00010 0.01165 -0.00038 0.01127 -3.11723 D24 -1.06650 -0.00007 0.01329 0.00068 0.01396 -1.05255 D25 -1.00708 0.00006 0.02000 0.00416 0.02417 -0.98291 D26 1.16931 -0.00007 0.01152 -0.00011 0.01141 1.18071 D27 -3.05188 -0.00004 0.01315 0.00094 0.01409 -3.03779 D28 -0.00769 0.00002 -0.00094 -0.00172 -0.00266 -0.01035 D29 -3.12356 0.00002 0.01068 0.00234 0.01302 -3.11054 D30 -3.12582 0.00000 -0.00261 -0.00073 -0.00333 -3.12915 D31 0.04149 -0.00000 0.00900 0.00334 0.01236 0.05385 D32 -2.97346 0.00004 0.05474 0.02644 0.08120 -2.89226 D33 0.20979 0.00024 0.06602 0.03198 0.09800 0.30780 D34 1.14117 -0.00004 0.05984 0.02799 0.08782 1.22899 D35 -1.95876 0.00016 0.07112 0.03354 0.10463 -1.85413 D36 -0.89499 0.00010 0.06019 0.02802 0.08822 -0.80677 D37 2.28826 0.00030 0.07147 0.03356 0.10503 2.39329 D38 -3.07235 0.00005 0.00375 -0.00003 0.00372 -3.06863 D39 -1.00732 -0.00009 0.00574 -0.00020 0.00552 -1.00180 D40 -0.91640 0.00009 -0.00071 -0.00210 -0.00279 -0.91919 D41 1.14863 -0.00005 0.00128 -0.00227 -0.00099 1.14764 D42 1.11800 0.00000 0.00116 -0.00081 0.00037 1.11836 D43 -3.10016 -0.00013 0.00316 -0.00098 0.00217 -3.09799 D44 -3.08712 0.00013 0.01134 0.00591 0.01728 -3.06984 D45 0.01509 -0.00008 0.00079 0.00064 0.00141 0.01649 Item Value Threshold Converged? Maximum Force 0.003065 0.002500 NO RMS Force 0.000423 0.001667 YES Maximum Displacement 0.159373 0.010000 NO RMS Displacement 0.032893 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135106 0.000000 3 C 2.620643 3.660092 0.000000 4 C 1.375343 2.220144 1.494785 0.000000 5 C 3.703246 4.415267 1.541230 2.558062 0.000000 6 C 4.979343 5.873412 2.514848 3.878759 1.528828 7 N 3.722237 4.545291 2.482102 2.969744 1.465471 8 N 2.177215 1.367548 2.541390 1.383595 3.215593 9 N 1.376816 1.314507 3.742911 2.274690 4.685448 10 O 6.066809 6.707154 3.708367 4.924733 2.382400 11 O 5.302439 6.475239 2.847397 4.328159 2.454854 12 H 1.081757 3.163354 3.036300 2.204500 4.143446 13 H 3.189671 1.081182 4.634030 3.252063 5.266050 14 H 3.317333 4.075728 1.098806 2.150754 2.151158 15 H 2.761535 4.320555 1.095105 2.115780 2.155919 16 H 4.130926 4.294563 2.176605 2.856592 1.098279 17 H 4.713094 5.366249 3.369978 3.933237 2.052812 18 H 3.687074 4.938321 2.672300 3.210464 2.053223 19 H 3.159492 2.126025 2.846366 2.140489 3.201569 20 H 6.823592 7.587173 4.386589 5.709559 3.211757 6 7 8 9 10 6 C 0.000000 7 N 2.474212 0.000000 8 N 4.629013 3.643151 0.000000 9 N 6.087682 4.627450 2.220106 0.000000 10 O 1.363716 2.968493 5.449935 7.060687 0.000000 11 O 1.210708 3.365644 5.269797 6.535300 2.255383 12 H 5.234484 4.029414 3.234895 2.148273 6.396731 13 H 6.734658 5.381478 2.150547 2.135772 7.460342 14 H 2.704483 3.409882 2.874068 4.318660 3.879536 15 H 2.703090 2.779390 3.407735 4.081241 4.020574 16 H 2.128777 2.071703 3.019877 4.861917 2.516130 17 H 2.632890 1.017795 4.451793 5.539452 2.634332 18 H 2.732086 1.018983 4.162726 4.748951 3.408546 19 H 4.527215 3.822169 1.009559 3.185542 5.171815 20 H 1.882358 3.792754 6.316928 7.888709 0.972131 11 12 13 14 15 11 O 0.000000 12 H 5.374508 0.000000 13 H 7.407066 4.179810 0.000000 14 H 2.840956 3.777527 4.959090 0.000000 15 H 2.646190 2.763113 5.365263 1.744879 0.000000 16 H 3.190609 4.784512 4.975154 2.484947 3.066494 17 H 3.639235 5.021785 6.111635 4.180663 3.675356 18 H 3.310367 3.711031 5.864741 3.672094 2.550676 19 H 5.276966 4.193013 2.545538 2.952298 3.871213 20 H 2.282081 7.065785 8.368131 4.453209 4.542387 16 17 18 19 20 16 H 0.000000 17 H 2.388750 0.000000 18 H 2.931360 1.642188 0.000000 19 H 2.677546 4.476789 4.522858 0.000000 20 H 3.436388 3.438423 4.065902 6.051019 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313526 0.922268 0.605563 2 6 0 -3.274296 -0.688085 -0.415398 3 6 0 0.099380 0.731182 -0.398999 4 6 0 -1.335461 0.369313 -0.187657 5 6 0 1.108484 -0.360644 0.007221 6 6 0 2.536540 0.141290 -0.207329 7 7 0 0.895238 -0.792872 1.391169 8 7 0 -1.976739 -0.664528 -0.846649 9 7 0 -3.513168 0.262347 0.460699 10 8 0 3.424845 -0.892298 -0.159042 11 8 0 2.890560 1.291266 -0.341638 12 1 0 -2.213554 1.767901 1.272727 13 1 0 -3.991788 -1.412414 -0.775270 14 1 0 0.290638 0.996047 -1.448113 15 1 0 0.318408 1.638343 0.174012 16 1 0 0.978440 -1.246745 -0.628492 17 1 0 1.611413 -1.462310 1.664760 18 1 0 0.964108 0.003869 2.022664 19 1 0 -1.553205 -1.309124 -1.498050 20 1 0 4.308264 -0.493893 -0.235745 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1327098 0.5163712 0.5008147 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7572235379 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752752580 A.U. after 13 cycles Convg = 0.5565D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003707328 RMS 0.000503286 Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.50D+00 RLast= 2.40D-01 DXMaxT set to 7.21D-01 Eigenvalues --- 0.00032 0.00245 0.00779 0.01160 0.01754 Eigenvalues --- 0.02285 0.02437 0.02472 0.02578 0.03381 Eigenvalues --- 0.03927 0.03984 0.04091 0.04324 0.04808 Eigenvalues --- 0.05337 0.05483 0.06943 0.09871 0.13083 Eigenvalues --- 0.15420 0.15889 0.15988 0.16014 0.16054 Eigenvalues --- 0.16691 0.17462 0.18658 0.21382 0.22370 Eigenvalues --- 0.23600 0.24648 0.26031 0.27252 0.28983 Eigenvalues --- 0.34267 0.34407 0.34425 0.35110 0.35810 Eigenvalues --- 0.38907 0.43654 0.44019 0.44133 0.44252 Eigenvalues --- 0.45846 0.50216 0.51036 0.53621 0.55143 Eigenvalues --- 0.57332 0.64583 1.01138 1.494391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.950 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.08016 -1.08016 Cosine: 0.950 > 0.500 Length: 1.612 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.05611543 RMS(Int)= 0.00374114 Iteration 2 RMS(Cart)= 0.00415921 RMS(Int)= 0.00004011 Iteration 3 RMS(Cart)= 0.00002168 RMS(Int)= 0.00003745 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003745 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59902 -0.00033 0.00042 0.00041 0.00082 2.59984 R2 2.60180 0.00080 -0.00143 0.00000 -0.00145 2.60035 R3 2.04422 0.00054 0.00061 0.00020 0.00081 2.04503 R4 2.58429 0.00068 -0.00002 0.00009 0.00009 2.58438 R5 2.48406 -0.00061 0.00042 -0.00012 0.00029 2.48435 R6 2.04314 0.00063 0.00025 0.00014 0.00039 2.04353 R7 2.82473 -0.00021 0.00025 -0.00041 -0.00016 2.82457 R8 2.91250 -0.00016 -0.00005 -0.00034 -0.00039 2.91212 R9 2.07644 -0.00007 0.00081 0.00042 0.00123 2.07767 R10 2.06945 0.00016 -0.00068 -0.00021 -0.00089 2.06856 R11 2.61461 0.00088 -0.00082 -0.00012 -0.00091 2.61370 R12 2.88907 0.00110 -0.00420 -0.00103 -0.00522 2.88384 R13 2.76934 0.00024 0.00266 0.00136 0.00402 2.77335 R14 2.07545 -0.00020 -0.00143 -0.00087 -0.00229 2.07315 R15 2.57705 -0.00194 0.00101 -0.00072 0.00029 2.57734 R16 2.28791 0.00039 0.00048 0.00030 0.00078 2.28868 R17 1.92335 0.00027 0.00011 0.00031 0.00043 1.92378 R18 1.92560 0.00021 -0.00001 0.00002 0.00001 1.92561 R19 1.90779 0.00019 0.00051 0.00012 0.00063 1.90842 R20 1.83706 0.00371 -0.00109 0.00068 -0.00040 1.83666 A1 1.94576 0.00012 -0.00008 0.00002 -0.00007 1.94569 A2 2.21965 0.00009 -0.00125 0.00009 -0.00116 2.21848 A3 2.11777 -0.00021 0.00133 -0.00013 0.00119 2.11896 A4 1.94995 0.00012 -0.00035 0.00040 0.00008 1.95003 A5 2.13676 -0.00037 0.00068 -0.00052 0.00014 2.13691 A6 2.19646 0.00025 -0.00033 0.00010 -0.00025 2.19621 A7 2.00393 0.00013 0.00017 0.00083 0.00100 2.00493 A8 1.93952 0.00001 0.00035 -0.00049 -0.00014 1.93938 A9 1.89499 -0.00009 0.00092 0.00015 0.00107 1.89606 A10 1.88436 -0.00009 -0.00194 -0.00084 -0.00278 1.88157 A11 1.89438 0.00003 -0.00028 -0.00001 -0.00029 1.89409 A12 1.83910 0.00000 0.00084 0.00033 0.00118 1.84027 A13 2.30075 0.00020 -0.00230 -0.00021 -0.00253 2.29823 A14 1.81884 -0.00010 0.00012 0.00007 0.00022 1.81906 A15 2.16331 -0.00010 0.00220 0.00017 0.00236 2.16567 A16 1.91985 0.00003 0.00080 0.00036 0.00106 1.92092 A17 1.94182 0.00016 0.00020 0.00050 0.00063 1.94245 A18 1.91927 -0.00002 0.00234 0.00096 0.00326 1.92253 A19 1.94474 -0.00016 -0.01130 -0.00546 -0.01675 1.92798 A20 1.86947 0.00004 0.00739 0.00364 0.01101 1.88049 A21 1.86652 -0.00006 0.00104 0.00019 0.00129 1.86781 A22 1.93333 0.00042 0.00015 0.00161 0.00164 1.93497 A23 2.21498 -0.00097 -0.00030 -0.00231 -0.00274 2.21224 A24 2.13336 0.00055 -0.00065 0.00042 -0.00036 2.13300 A25 1.92352 -0.00003 -0.00015 0.00055 0.00039 1.92391 A26 1.92283 -0.00010 0.00038 -0.00091 -0.00052 1.92231 A27 1.87563 -0.00008 0.00147 -0.00019 0.00128 1.87691 A28 1.87805 -0.00020 0.00000 -0.00024 -0.00030 1.87775 A29 2.20251 -0.00001 -0.00042 -0.00009 -0.00066 2.20185 A30 2.20181 0.00021 -0.00013 0.00014 -0.00013 2.20168 A31 1.83211 0.00006 0.00029 -0.00023 0.00005 1.83215 A32 1.85306 0.00025 -0.00200 0.00003 -0.00196 1.85110 D1 3.12321 -0.00009 0.00339 -0.00428 -0.00089 3.12232 D2 0.00700 -0.00012 0.00250 -0.00578 -0.00328 0.00371 D3 -0.01377 -0.00001 0.00457 0.00136 0.00593 -0.00784 D4 -3.12999 -0.00005 0.00368 -0.00014 0.00354 -3.12645 D5 -0.00074 0.00009 -0.00110 0.00648 0.00538 0.00464 D6 3.13656 0.00003 -0.00221 0.00122 -0.00100 3.13556 D7 0.01077 -0.00005 0.00241 0.00112 0.00352 0.01430 D8 3.11094 0.00005 -0.01453 -0.00375 -0.01827 3.09266 D9 -3.13471 -0.00006 0.00055 -0.00205 -0.00151 -3.13622 D10 -0.03455 0.00005 -0.01640 -0.00691 -0.02331 -0.05786 D11 -0.00618 -0.00003 -0.00082 -0.00455 -0.00537 -0.01155 D12 3.13947 -0.00002 0.00112 -0.00125 -0.00013 3.13934 D13 2.06115 0.00007 0.00415 0.00572 0.00987 2.07102 D14 -1.11011 0.00010 0.00515 0.00748 0.01263 -1.09748 D15 -2.07724 0.00005 0.00196 0.00484 0.00679 -2.07045 D16 1.03469 0.00009 0.00296 0.00659 0.00955 1.04424 D17 -0.06233 0.00001 0.00371 0.00505 0.00876 -0.05357 D18 3.04960 0.00005 0.00471 0.00681 0.01152 3.06112 D19 -3.10672 0.00005 0.02502 0.01420 0.03923 -3.06749 D20 -0.94310 -0.00002 0.01123 0.00781 0.01902 -0.92408 D21 1.12159 -0.00000 0.01413 0.00896 0.02309 1.14468 D22 1.00233 0.00002 0.02596 0.01491 0.04089 1.04322 D23 -3.11723 -0.00005 0.01217 0.00852 0.02068 -3.09656 D24 -1.05255 -0.00004 0.01508 0.00967 0.02475 -1.02779 D25 -0.98291 0.00004 0.02611 0.01496 0.04108 -0.94183 D26 1.18071 -0.00003 0.01232 0.00856 0.02086 1.20158 D27 -3.03779 -0.00001 0.01522 0.00972 0.02494 -3.01285 D28 -0.01035 0.00010 -0.00288 0.00283 -0.00004 -0.01040 D29 -3.11054 0.00001 0.01407 0.00770 0.02177 -3.08877 D30 -3.12915 0.00006 -0.00359 0.00149 -0.00211 -3.13126 D31 0.05385 -0.00003 0.01335 0.00635 0.01970 0.07355 D32 -2.89226 0.00016 0.08770 0.05134 0.13905 -2.75321 D33 0.30780 0.00014 0.10586 0.05678 0.16263 0.47043 D34 1.22899 0.00004 0.09486 0.05427 0.14909 1.37809 D35 -1.85413 0.00003 0.11302 0.05972 0.17268 -1.68146 D36 -0.80677 0.00018 0.09529 0.05484 0.15020 -0.65657 D37 2.39329 0.00016 0.11345 0.06029 0.17378 2.56707 D38 -3.06863 0.00000 0.00401 -0.00876 -0.00478 -3.07341 D39 -1.00180 -0.00017 0.00597 -0.00921 -0.00328 -1.00508 D40 -0.91919 0.00004 -0.00302 -0.01188 -0.01488 -0.93407 D41 1.14764 -0.00013 -0.00107 -0.01233 -0.01338 1.13426 D42 1.11836 -0.00003 0.00040 -0.01034 -0.00993 1.10844 D43 -3.09799 -0.00020 0.00235 -0.01079 -0.00843 -3.10642 D44 -3.06984 0.00001 0.01867 0.00716 0.02584 -3.04400 D45 0.01649 -0.00004 0.00152 0.00190 0.00341 0.01990 Item Value Threshold Converged? Maximum Force 0.003707 0.002500 NO RMS Force 0.000503 0.001667 YES Maximum Displacement 0.292360 0.010000 NO RMS Displacement 0.056199 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134645 0.000000 3 C 2.619480 3.660251 0.000000 4 C 1.375778 2.219547 1.494700 0.000000 5 C 3.706505 4.413959 1.541026 2.558636 0.000000 6 C 4.967436 5.875331 2.513355 3.876089 1.526064 7 N 3.723303 4.523555 2.484198 2.962877 1.467596 8 N 2.177360 1.367594 2.542484 1.383113 3.212708 9 N 1.376046 1.314659 3.741877 2.274356 4.687824 10 O 6.072597 6.693444 3.686199 4.912704 2.381526 11 O 5.270252 6.494851 2.873585 4.337131 2.451016 12 H 1.082183 3.163699 3.033218 2.204643 4.148630 13 H 3.189312 1.081389 4.634871 3.251716 5.264418 14 H 3.315011 4.079076 1.099455 2.151072 2.149367 15 H 2.759896 4.320235 1.094632 2.116137 2.155178 16 H 4.149373 4.312855 2.177896 2.869816 1.097066 17 H 4.715360 5.344950 3.372185 3.927681 2.055129 18 H 3.679510 4.909082 2.675730 3.199352 2.054751 19 H 3.159653 2.126005 2.848911 2.140259 3.189703 20 H 6.821104 7.578985 4.372045 5.700378 3.208276 6 7 8 9 10 6 C 0.000000 7 N 2.459442 0.000000 8 N 4.636725 3.619475 0.000000 9 N 6.080620 4.619761 2.220326 0.000000 10 O 1.363870 3.036277 5.424097 7.063509 0.000000 11 O 1.211119 3.281138 5.313511 6.517766 2.255649 12 H 5.213863 4.043701 3.235157 2.148640 6.414496 13 H 6.740979 5.355145 2.150846 2.135955 7.442769 14 H 2.720860 3.410936 2.879307 4.317528 3.821482 15 H 2.683363 2.790622 3.408673 4.079398 4.013103 16 H 2.133750 2.073598 3.033319 4.883536 2.472041 17 H 2.621120 1.018020 4.428891 5.533228 2.731983 18 H 2.708285 1.018987 4.136145 4.730804 3.492177 19 H 4.540645 3.779714 1.009892 3.185692 5.123677 20 H 1.881009 3.824454 6.304112 7.886403 0.971917 11 12 13 14 15 11 O 0.000000 12 H 5.306193 0.000000 13 H 7.439619 4.180315 0.000000 14 H 2.954640 3.770514 4.963940 0.000000 15 H 2.610895 2.758695 5.365508 1.745801 0.000000 16 H 3.227752 4.802529 4.993710 2.475537 3.065349 17 H 3.548130 5.037247 6.084531 4.181657 3.685378 18 H 3.179441 3.718089 5.830985 3.679196 2.565974 19 H 5.352567 4.193215 2.545778 2.966673 3.873760 20 H 2.280227 7.066900 8.359682 4.423348 4.530025 16 17 18 19 20 16 H 0.000000 17 H 2.387814 0.000000 18 H 2.932440 1.643145 0.000000 19 H 2.677223 4.431947 4.483079 0.000000 20 H 3.409609 3.485867 4.107650 6.028217 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306570 1.024007 0.422101 2 6 0 -3.275739 -0.745037 -0.276397 3 6 0 0.101280 0.642636 -0.536277 4 6 0 -1.333633 0.329346 -0.258783 5 6 0 1.109706 -0.364671 0.049531 6 6 0 2.536093 0.113587 -0.206517 7 7 0 0.886713 -0.568020 1.485763 8 7 0 -1.980342 -0.806749 -0.710507 9 7 0 -3.508912 0.354997 0.404693 10 8 0 3.414126 -0.928919 -0.157684 11 8 0 2.901645 1.259392 -0.349034 12 1 0 -2.200637 1.980699 0.916711 13 1 0 -3.997511 -1.520705 -0.492703 14 1 0 0.288835 0.716176 -1.617117 15 1 0 0.326943 1.635004 -0.133161 16 1 0 0.992665 -1.341911 -0.435090 17 1 0 1.599977 -1.185146 1.868875 18 1 0 0.951709 0.320604 1.980188 19 1 0 -1.557503 -1.571224 -1.217130 20 1 0 4.300324 -0.538078 -0.238421 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1426127 0.5180668 0.5004700 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9254572113 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752844391 A.U. after 13 cycles Convg = 0.7249D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004156009 RMS 0.000614854 Step number 11 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 4.03D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00063 0.00234 0.00775 0.01154 0.01767 Eigenvalues --- 0.02287 0.02471 0.02489 0.02631 0.03390 Eigenvalues --- 0.03931 0.03985 0.04141 0.04470 0.04865 Eigenvalues --- 0.05369 0.05482 0.06985 0.09873 0.13160 Eigenvalues --- 0.15410 0.15867 0.15973 0.16014 0.16079 Eigenvalues --- 0.16760 0.17822 0.18681 0.21276 0.22362 Eigenvalues --- 0.23595 0.24624 0.26247 0.27283 0.29010 Eigenvalues --- 0.34329 0.34396 0.34442 0.35385 0.35815 Eigenvalues --- 0.39200 0.43677 0.44016 0.44110 0.44265 Eigenvalues --- 0.45470 0.50030 0.51046 0.53518 0.55144 Eigenvalues --- 0.57272 0.64413 1.01035 1.195421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.79817 0.16070 0.04112 Cosine: 0.966 > 0.840 Length: 1.037 GDIIS step was calculated using 3 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.01191631 RMS(Int)= 0.00004529 Iteration 2 RMS(Cart)= 0.00006826 RMS(Int)= 0.00000702 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59984 -0.00062 -0.00018 -0.00044 -0.00062 2.59922 R2 2.60035 0.00121 0.00035 0.00012 0.00047 2.60082 R3 2.04503 0.00026 -0.00019 0.00079 0.00061 2.04564 R4 2.58438 0.00067 -0.00002 0.00077 0.00075 2.58513 R5 2.48435 -0.00065 -0.00007 -0.00049 -0.00056 2.48379 R6 2.04353 0.00048 -0.00009 0.00078 0.00069 2.04422 R7 2.82457 -0.00020 0.00002 0.00007 0.00009 2.82466 R8 2.91212 -0.00001 0.00008 -0.00013 -0.00005 2.91207 R9 2.07767 -0.00008 -0.00028 0.00022 -0.00006 2.07761 R10 2.06856 0.00034 0.00021 0.00024 0.00045 2.06900 R11 2.61370 0.00110 0.00021 0.00046 0.00067 2.61437 R12 2.88384 0.00179 0.00121 0.00048 0.00169 2.88553 R13 2.77335 -0.00036 -0.00091 0.00120 0.00029 2.77364 R14 2.07315 -0.00014 0.00052 -0.00065 -0.00014 2.07302 R15 2.57734 -0.00207 -0.00010 -0.00270 -0.00280 2.57454 R16 2.28868 0.00032 -0.00017 0.00063 0.00045 2.28914 R17 1.92378 0.00023 -0.00009 0.00030 0.00021 1.92399 R18 1.92561 0.00020 -0.00000 0.00027 0.00027 1.92588 R19 1.90842 -0.00011 -0.00015 0.00033 0.00018 1.90860 R20 1.83666 0.00416 0.00012 0.00222 0.00234 1.83900 A1 1.94569 0.00011 0.00002 0.00024 0.00025 1.94594 A2 2.21848 0.00020 0.00028 0.00009 0.00037 2.21885 A3 2.11896 -0.00031 -0.00029 -0.00028 -0.00058 2.11838 A4 1.95003 0.00005 -0.00000 0.00014 0.00013 1.95016 A5 2.13691 -0.00035 -0.00005 -0.00085 -0.00090 2.13600 A6 2.19621 0.00030 0.00006 0.00071 0.00078 2.19699 A7 2.00493 0.00032 -0.00021 0.00058 0.00037 2.00531 A8 1.93938 -0.00020 0.00002 0.00023 0.00024 1.93962 A9 1.89606 -0.00004 -0.00025 -0.00044 -0.00069 1.89537 A10 1.88157 0.00005 0.00064 0.00017 0.00080 1.88238 A11 1.89409 -0.00024 0.00007 -0.00152 -0.00146 1.89264 A12 1.84027 0.00009 -0.00027 0.00099 0.00072 1.84099 A13 2.29823 0.00045 0.00060 -0.00034 0.00026 2.29848 A14 1.81906 -0.00011 -0.00005 0.00004 -0.00002 1.81904 A15 2.16567 -0.00034 -0.00056 0.00026 -0.00030 2.16538 A16 1.92092 -0.00010 -0.00024 -0.00001 -0.00023 1.92068 A17 1.94245 -0.00027 -0.00013 -0.00114 -0.00126 1.94119 A18 1.92253 0.00020 -0.00075 0.00158 0.00084 1.92337 A19 1.92798 0.00042 0.00381 -0.00106 0.00275 1.93073 A20 1.88049 -0.00020 -0.00250 0.00082 -0.00168 1.87881 A21 1.86781 -0.00004 -0.00030 -0.00011 -0.00042 1.86739 A22 1.93497 0.00100 -0.00034 0.00311 0.00279 1.93776 A23 2.21224 -0.00173 0.00056 -0.00412 -0.00353 2.20871 A24 2.13300 0.00075 0.00010 0.00079 0.00091 2.13392 A25 1.92391 0.00019 -0.00007 0.00010 0.00003 1.92394 A26 1.92231 -0.00030 0.00009 -0.00166 -0.00157 1.92074 A27 1.87691 -0.00009 -0.00031 -0.00103 -0.00135 1.87557 A28 1.87775 -0.00012 0.00006 -0.00042 -0.00035 1.87740 A29 2.20185 0.00004 0.00015 -0.00001 0.00017 2.20202 A30 2.20168 0.00009 0.00003 0.00015 0.00021 2.20189 A31 1.83215 0.00007 -0.00002 -0.00002 -0.00004 1.83211 A32 1.85110 0.00055 0.00047 -0.00043 0.00005 1.85114 D1 3.12232 0.00007 0.00005 0.00377 0.00382 3.12615 D2 0.00371 0.00013 0.00057 0.00590 0.00647 0.01019 D3 -0.00784 -0.00010 -0.00137 -0.00094 -0.00231 -0.01015 D4 -3.12645 -0.00004 -0.00085 0.00119 0.00034 -3.12611 D5 0.00464 -0.00018 -0.00104 -0.00540 -0.00645 -0.00180 D6 3.13556 -0.00002 0.00029 -0.00099 -0.00071 3.13485 D7 0.01430 -0.00009 -0.00080 0.00094 0.00013 0.01443 D8 3.09266 0.00003 0.00424 -0.00361 0.00063 3.09330 D9 -3.13622 0.00002 0.00028 0.00166 0.00194 -3.13428 D10 -0.05786 0.00014 0.00533 -0.00289 0.00244 -0.05542 D11 -0.01155 0.00016 0.00112 0.00264 0.00376 -0.00779 D12 3.13934 0.00006 -0.00002 0.00191 0.00189 3.14123 D13 2.07102 0.00002 -0.00215 0.00449 0.00234 2.07336 D14 -1.09748 -0.00005 -0.00274 0.00199 -0.00075 -1.09823 D15 -2.07045 0.00016 -0.00145 0.00534 0.00390 -2.06656 D16 1.04424 0.00009 -0.00204 0.00284 0.00080 1.04504 D17 -0.05357 0.00013 -0.00191 0.00640 0.00449 -0.04908 D18 3.06112 0.00007 -0.00250 0.00390 0.00140 3.06252 D19 -3.06749 -0.00019 -0.00887 -0.00828 -0.01715 -3.08464 D20 -0.92408 0.00008 -0.00427 -0.01042 -0.01468 -0.93876 D21 1.14468 -0.00000 -0.00520 -0.01026 -0.01546 1.12923 D22 1.04322 -0.00018 -0.00924 -0.00912 -0.01836 1.02486 D23 -3.09656 0.00009 -0.00464 -0.01126 -0.01590 -3.11245 D24 -1.02779 0.00000 -0.00557 -0.01110 -0.01667 -1.04446 D25 -0.94183 -0.00020 -0.00928 -0.00960 -0.01889 -0.96072 D26 1.20158 0.00007 -0.00468 -0.01174 -0.01642 1.18516 D27 -3.01285 -0.00001 -0.00561 -0.01158 -0.01719 -3.03004 D28 -0.01040 -0.00003 0.00012 -0.00407 -0.00395 -0.01435 D29 -3.08877 -0.00014 -0.00493 0.00048 -0.00445 -3.09322 D30 -3.13126 0.00001 0.00056 -0.00214 -0.00157 -3.13284 D31 0.07355 -0.00010 -0.00448 0.00241 -0.00207 0.07148 D32 -2.75321 0.00020 -0.03140 0.03287 0.00146 -2.75175 D33 0.47043 -0.00023 -0.03685 0.03578 -0.00107 0.46936 D34 1.37809 0.00034 -0.03370 0.03504 0.00134 1.37943 D35 -1.68146 -0.00010 -0.03915 0.03795 -0.00119 -1.68265 D36 -0.65657 0.00027 -0.03394 0.03528 0.00132 -0.65525 D37 2.56707 -0.00016 -0.03939 0.03819 -0.00121 2.56586 D38 -3.07341 0.00001 0.00081 -0.00679 -0.00597 -3.07939 D39 -1.00508 -0.00017 0.00043 -0.00902 -0.00858 -1.01366 D40 -0.93407 -0.00002 0.00312 -0.00833 -0.00522 -0.93929 D41 1.13426 -0.00020 0.00274 -0.01057 -0.00783 1.12643 D42 1.10844 -0.00006 0.00199 -0.00799 -0.00600 1.10244 D43 -3.10642 -0.00024 0.00161 -0.01022 -0.00861 -3.11503 D44 -3.04400 -0.00034 -0.00593 0.00121 -0.00472 -3.04872 D45 0.01990 -0.00006 -0.00075 -0.00183 -0.00257 0.01733 Item Value Threshold Converged? Maximum Force 0.004156 0.002500 NO RMS Force 0.000615 0.001667 YES Maximum Displacement 0.046244 0.010000 NO RMS Displacement 0.011920 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134584 0.000000 3 C 2.619377 3.660586 0.000000 4 C 1.375450 2.219867 1.494747 0.000000 5 C 3.707443 4.414243 1.541001 2.558959 0.000000 6 C 4.973779 5.874512 2.513859 3.877533 1.526958 7 N 3.729287 4.536295 2.483235 2.969301 1.467750 8 N 2.177366 1.367990 2.542637 1.383467 3.213432 9 N 1.376297 1.314364 3.742140 2.274488 4.687427 10 O 6.076661 6.690216 3.686510 4.912612 2.383371 11 O 5.277922 6.493431 2.870409 4.337319 2.449906 12 H 1.082504 3.163751 3.033705 2.204818 4.150146 13 H 3.189798 1.081756 4.635220 3.252188 5.264278 14 H 3.313927 4.080153 1.099424 2.151264 2.149926 15 H 2.759263 4.320295 1.094870 2.115848 2.154250 16 H 4.142458 4.303586 2.178431 2.864054 1.096993 17 H 4.719544 5.352502 3.371769 3.931291 2.055369 18 H 3.700940 4.935871 2.676980 3.216255 2.053920 19 H 3.159837 2.126543 2.849150 2.140781 3.191368 20 H 6.827866 7.576456 4.372015 5.701085 3.210993 6 7 8 9 10 6 C 0.000000 7 N 2.462649 0.000000 8 N 4.633396 3.633179 0.000000 9 N 6.083892 4.627169 2.220516 0.000000 10 O 1.362388 3.042097 5.419273 7.063887 0.000000 11 O 1.211358 3.283192 5.307795 6.522654 2.255100 12 H 5.224734 4.045301 3.235583 2.148794 6.422823 13 H 6.737999 5.369346 2.150991 2.136424 7.436918 14 H 2.713113 3.410941 2.879820 4.318472 3.816326 15 H 2.690898 2.780554 3.408781 4.079309 4.018638 16 H 2.133221 2.073365 3.026217 4.873532 2.473154 17 H 2.627107 1.018133 4.437370 5.536836 2.741501 18 H 2.707110 1.019130 4.159537 4.755053 3.491692 19 H 4.533394 3.796964 1.009988 3.185967 5.115471 20 H 1.880641 3.833040 6.298693 7.889320 0.973155 11 12 13 14 15 11 O 0.000000 12 H 5.320541 0.000000 13 H 7.435875 4.180937 0.000000 14 H 2.936910 3.769608 4.965330 0.000000 15 H 2.618629 2.758413 5.365796 1.746444 0.000000 16 H 3.226062 4.797105 4.983527 2.483130 3.065840 17 H 3.555258 5.039213 6.092889 4.182129 3.679219 18 H 3.177371 3.734721 5.859216 3.676380 2.555445 19 H 5.341275 4.193857 2.545737 2.966939 3.874087 20 H 2.280112 7.079417 8.353993 4.413803 4.537281 16 17 18 19 20 16 H 0.000000 17 H 2.385383 0.000000 18 H 2.931759 1.642540 0.000000 19 H 2.672767 4.443774 4.506104 0.000000 20 H 3.411232 3.500158 4.109626 6.017678 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312037 1.024059 0.415130 2 6 0 -3.274594 -0.750033 -0.279513 3 6 0 0.101153 0.643387 -0.529717 4 6 0 -1.334477 0.328517 -0.257521 5 6 0 1.109083 -0.360468 0.062769 6 6 0 2.536496 0.108068 -0.210302 7 7 0 0.891877 -0.544309 1.502669 8 7 0 -1.977500 -0.809773 -0.710067 9 7 0 -3.511928 0.350108 0.399393 10 8 0 3.411942 -0.934407 -0.156080 11 8 0 2.901926 1.251647 -0.371789 12 1 0 -2.210495 1.982680 0.907622 13 1 0 -3.993377 -1.528928 -0.496006 14 1 0 0.293121 0.716039 -1.609811 15 1 0 0.323428 1.636512 -0.125939 16 1 0 0.985927 -1.343560 -0.408141 17 1 0 1.601204 -1.163830 1.889506 18 1 0 0.970991 0.349993 1.984945 19 1 0 -1.551706 -1.573828 -1.215037 20 1 0 4.299078 -0.546358 -0.253227 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1347489 0.5174699 0.5005175 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7757234529 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752887683 A.U. after 11 cycles Convg = 0.5786D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003021612 RMS 0.000449113 Step number 12 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.55D+00 RLast= 5.63D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00052 0.00203 0.00706 0.01142 0.01778 Eigenvalues --- 0.02276 0.02427 0.02476 0.03328 0.03590 Eigenvalues --- 0.03940 0.04043 0.04156 0.04562 0.04863 Eigenvalues --- 0.05303 0.05510 0.06993 0.09886 0.13093 Eigenvalues --- 0.15240 0.15907 0.15936 0.15991 0.16049 Eigenvalues --- 0.16349 0.17457 0.18455 0.20808 0.22834 Eigenvalues --- 0.23605 0.24543 0.24935 0.27272 0.28840 Eigenvalues --- 0.34238 0.34425 0.34514 0.35005 0.35879 Eigenvalues --- 0.36904 0.43540 0.43977 0.44049 0.44181 Eigenvalues --- 0.45381 0.49889 0.51070 0.53561 0.55113 Eigenvalues --- 0.56823 0.59953 0.76398 1.014891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.28269 -0.99199 -0.29070 Cosine: 0.982 > 0.840 Length: 1.092 GDIIS step was calculated using 3 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.03557814 RMS(Int)= 0.00086769 Iteration 2 RMS(Cart)= 0.00112037 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000736 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59922 -0.00043 -0.00056 -0.00111 -0.00167 2.59756 R2 2.60082 0.00107 0.00019 0.00144 0.00162 2.60245 R3 2.04564 0.00002 0.00101 0.00001 0.00102 2.04666 R4 2.58513 0.00042 0.00099 0.00082 0.00181 2.58694 R5 2.48379 -0.00046 -0.00063 -0.00074 -0.00137 2.48241 R6 2.04422 0.00023 0.00100 0.00043 0.00143 2.04565 R7 2.82466 -0.00024 0.00007 -0.00033 -0.00027 2.82440 R8 2.91207 -0.00010 -0.00017 -0.00046 -0.00063 2.91144 R9 2.07761 -0.00011 0.00028 -0.00006 0.00023 2.07784 R10 2.06900 0.00021 0.00032 0.00052 0.00084 2.06984 R11 2.61437 0.00093 0.00060 0.00151 0.00211 2.61648 R12 2.88553 0.00138 0.00065 0.00260 0.00325 2.88878 R13 2.77364 -0.00048 0.00154 -0.00098 0.00056 2.77420 R14 2.07302 -0.00004 -0.00084 -0.00032 -0.00117 2.07185 R15 2.57454 -0.00139 -0.00351 -0.00325 -0.00676 2.56778 R16 2.28914 0.00024 0.00081 0.00065 0.00146 2.29059 R17 1.92399 0.00019 0.00040 0.00042 0.00082 1.92481 R18 1.92588 0.00017 0.00035 0.00049 0.00084 1.92671 R19 1.90860 -0.00021 0.00042 -0.00036 0.00005 1.90865 R20 1.83900 0.00302 0.00288 0.00354 0.00642 1.84542 A1 1.94594 0.00003 0.00030 0.00002 0.00030 1.94624 A2 2.21885 0.00019 0.00013 0.00099 0.00112 2.21997 A3 2.11838 -0.00022 -0.00039 -0.00105 -0.00144 2.11694 A4 1.95016 0.00004 0.00019 -0.00018 0.00001 1.95018 A5 2.13600 -0.00027 -0.00111 -0.00124 -0.00236 2.13365 A6 2.19699 0.00023 0.00093 0.00141 0.00234 2.19933 A7 2.00531 0.00003 0.00077 -0.00071 0.00006 2.00536 A8 1.93962 -0.00010 0.00027 -0.00013 0.00014 1.93976 A9 1.89537 0.00004 -0.00058 0.00046 -0.00012 1.89525 A10 1.88238 0.00010 0.00022 0.00190 0.00212 1.88449 A11 1.89264 -0.00007 -0.00195 -0.00205 -0.00401 1.88863 A12 1.84099 -0.00001 0.00126 0.00058 0.00185 1.84284 A13 2.29848 0.00043 -0.00040 0.00117 0.00077 2.29925 A14 1.81904 -0.00008 0.00004 0.00007 0.00011 1.81915 A15 2.16538 -0.00035 0.00031 -0.00117 -0.00086 2.16452 A16 1.92068 -0.00007 0.00001 -0.00083 -0.00085 1.91983 A17 1.94119 -0.00011 -0.00143 -0.00283 -0.00428 1.93691 A18 1.92337 0.00009 0.00202 0.00222 0.00424 1.92761 A19 1.93073 0.00018 -0.00135 0.00034 -0.00102 1.92971 A20 1.87881 -0.00005 0.00105 0.00134 0.00238 1.88119 A21 1.86739 -0.00003 -0.00016 -0.00005 -0.00020 1.86720 A22 1.93776 0.00048 0.00406 0.00351 0.00755 1.94531 A23 2.20871 -0.00111 -0.00533 -0.00574 -0.01109 2.19761 A24 2.13392 0.00065 0.00107 0.00262 0.00367 2.13758 A25 1.92394 0.00013 0.00015 0.00111 0.00126 1.92521 A26 1.92074 -0.00013 -0.00217 -0.00142 -0.00359 1.91715 A27 1.87557 -0.00009 -0.00136 -0.00131 -0.00267 1.87289 A28 1.87740 -0.00005 -0.00054 -0.00013 -0.00069 1.87671 A29 2.20202 0.00001 0.00003 0.00044 0.00044 2.20246 A30 2.20189 0.00006 0.00023 0.00005 0.00026 2.20216 A31 1.83211 0.00007 -0.00004 0.00034 0.00030 1.83241 A32 1.85114 0.00053 -0.00051 0.00169 0.00118 1.85232 D1 3.12615 -0.00019 0.00465 -0.01090 -0.00625 3.11989 D2 0.01019 -0.00023 0.00735 -0.01440 -0.00705 0.00314 D3 -0.01015 -0.00006 -0.00124 -0.00136 -0.00260 -0.01276 D4 -3.12611 -0.00009 0.00146 -0.00486 -0.00340 -3.12951 D5 -0.00180 0.00018 -0.00670 0.01336 0.00666 0.00486 D6 3.13485 0.00006 -0.00120 0.00446 0.00326 3.13811 D7 0.01443 -0.00008 0.00120 -0.00197 -0.00078 0.01365 D8 3.09330 0.00012 -0.00450 0.00405 -0.00045 3.09285 D9 -3.13428 -0.00007 0.00205 -0.00351 -0.00146 -3.13575 D10 -0.05542 0.00013 -0.00365 0.00251 -0.00113 -0.05655 D11 -0.00779 -0.00006 0.00326 -0.00675 -0.00349 -0.01128 D12 3.14123 -0.00006 0.00238 -0.00514 -0.00275 3.13847 D13 2.07336 -0.00002 0.00587 0.00094 0.00682 2.08018 D14 -1.09823 0.00003 0.00271 0.00506 0.00777 -1.09047 D15 -2.06656 0.00007 0.00697 0.00284 0.00981 -2.05675 D16 1.04504 0.00012 0.00380 0.00695 0.01076 1.05579 D17 -0.04908 0.00003 0.00831 0.00374 0.01205 -0.03702 D18 3.06252 0.00008 0.00514 0.00786 0.01300 3.07552 D19 -3.08464 -0.00007 -0.01059 -0.00647 -0.01707 -3.10170 D20 -0.93876 0.00003 -0.01330 -0.00857 -0.02187 -0.96063 D21 1.12923 -0.00002 -0.01311 -0.00898 -0.02209 1.10713 D22 1.02486 -0.00004 -0.01167 -0.00728 -0.01895 1.00591 D23 -3.11245 0.00006 -0.01438 -0.00938 -0.02375 -3.13620 D24 -1.04446 0.00000 -0.01419 -0.00979 -0.02398 -1.06845 D25 -0.96072 -0.00005 -0.01228 -0.00790 -0.02018 -0.98090 D26 1.18516 0.00005 -0.01499 -0.00999 -0.02498 1.16018 D27 -3.03004 -0.00000 -0.01480 -0.01041 -0.02521 -3.05525 D28 -0.01435 0.00018 -0.00508 0.00975 0.00467 -0.00968 D29 -3.09322 -0.00002 0.00062 0.00372 0.00434 -3.08888 D30 -3.13284 0.00014 -0.00263 0.00656 0.00393 -3.12891 D31 0.07148 -0.00007 0.00307 0.00052 0.00359 0.07507 D32 -2.75175 0.00019 0.04230 0.04102 0.08332 -2.66843 D33 0.46936 -0.00015 0.04591 0.03534 0.08124 0.55060 D34 1.37943 0.00026 0.04507 0.04495 0.09001 1.46944 D35 -1.68265 -0.00008 0.04867 0.03927 0.08793 -1.59471 D36 -0.65525 0.00023 0.04536 0.04405 0.08942 -0.56583 D37 2.56586 -0.00011 0.04897 0.03836 0.08734 2.65320 D38 -3.07939 -0.00003 -0.00905 -0.01655 -0.02561 -3.10500 D39 -1.01366 -0.00014 -0.01196 -0.01836 -0.03033 -1.04399 D40 -0.93929 -0.00007 -0.01102 -0.01934 -0.03036 -0.96965 D41 1.12643 -0.00018 -0.01393 -0.02115 -0.03507 1.09136 D42 1.10244 -0.00005 -0.01058 -0.01759 -0.02817 1.07426 D43 -3.11503 -0.00016 -0.01349 -0.01940 -0.03289 3.13527 D44 -3.04872 -0.00024 0.00146 -0.00593 -0.00447 -3.05320 D45 0.01733 -0.00001 -0.00230 -0.00098 -0.00328 0.01406 Item Value Threshold Converged? Maximum Force 0.003022 0.002500 NO RMS Force 0.000449 0.001667 YES Maximum Displacement 0.129214 0.010000 NO RMS Displacement 0.035460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134947 0.000000 3 C 2.618899 3.661360 0.000000 4 C 1.374568 2.220981 1.494606 0.000000 5 C 3.708950 4.414353 1.540667 2.558604 0.000000 6 C 4.980625 5.873925 2.514243 3.878653 1.528677 7 N 3.736227 4.552973 2.479558 2.975361 1.468044 8 N 2.177644 1.368947 2.542906 1.384582 3.209635 9 N 1.377155 1.313637 3.742400 2.274702 4.690263 10 O 6.082905 6.673788 3.670258 4.901362 2.388086 11 O 5.280171 6.499480 2.879452 4.342821 2.445381 12 H 1.083045 3.164078 3.034837 2.205078 4.154513 13 H 3.191412 1.082511 4.635797 3.253501 5.263148 14 H 3.310791 4.081520 1.099544 2.151328 2.151310 15 H 2.759148 4.321697 1.095313 2.115968 2.151303 16 H 4.134440 4.292255 2.180757 2.857398 1.096377 17 H 4.720284 5.352066 3.370462 3.929562 2.056812 18 H 3.746277 4.987515 2.682999 3.250266 2.052049 19 H 3.159997 2.127684 2.849552 2.141973 3.183812 20 H 6.839172 7.565478 4.361673 5.695390 3.218118 6 7 8 9 10 6 C 0.000000 7 N 2.463449 0.000000 8 N 4.627292 3.643838 0.000000 9 N 6.089757 4.643370 2.220728 0.000000 10 O 1.358809 3.097673 5.388875 7.065864 0.000000 11 O 1.212130 3.241825 5.314695 6.526543 2.254841 12 H 5.238154 4.048672 3.236713 2.149166 6.444812 13 H 6.734473 5.387906 2.151122 2.137678 7.413025 14 H 2.705939 3.409775 2.883695 4.315857 3.767557 15 H 2.696466 2.761130 3.410051 4.080127 4.020240 16 H 2.136049 2.073021 3.013348 4.864399 2.456166 17 H 2.641389 1.018565 4.431437 5.541140 2.830002 18 H 2.688811 1.019573 4.197156 4.812079 3.533298 19 H 4.520183 3.805071 1.010016 3.186202 5.065392 20 H 1.880781 3.878989 6.274876 7.896356 0.976555 11 12 13 14 15 11 O 0.000000 12 H 5.322156 0.000000 13 H 7.441956 4.182602 0.000000 14 H 2.960133 3.766460 4.967033 0.000000 15 H 2.622258 2.759504 5.367462 1.748121 0.000000 16 H 3.239143 4.792575 4.970052 2.497072 3.066287 17 H 3.527859 5.042484 6.091400 4.183903 3.670904 18 H 3.099481 3.776169 5.912383 3.674483 2.541107 19 H 5.349295 4.194961 2.545427 2.974860 3.875409 20 H 2.282546 7.106599 8.335450 4.371810 4.543934 16 17 18 19 20 16 H 0.000000 17 H 2.375876 0.000000 18 H 2.930190 1.641634 0.000000 19 H 2.657348 4.432482 4.533863 0.000000 20 H 3.403698 3.577298 4.139115 5.975551 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318606 1.057974 0.305868 2 6 0 -3.272588 -0.779299 -0.215996 3 6 0 0.102905 0.592483 -0.576307 4 6 0 -1.333906 0.302169 -0.284521 5 6 0 1.108156 -0.348184 0.115265 6 6 0 2.537836 0.082071 -0.212981 7 7 0 0.896132 -0.367651 1.567788 8 7 0 -1.969635 -0.880171 -0.623617 9 7 0 -3.519040 0.384033 0.342182 10 8 0 3.398266 -0.968105 -0.156846 11 8 0 2.909253 1.217502 -0.418179 12 1 0 -2.224788 2.061682 0.701791 13 1 0 -3.986658 -1.579961 -0.360476 14 1 0 0.301322 0.565379 -1.657460 15 1 0 0.322540 1.618610 -0.262404 16 1 0 0.977806 -1.376769 -0.241197 17 1 0 1.587411 -0.965119 2.017943 18 1 0 1.013568 0.571331 1.947327 19 1 0 -1.536561 -1.691301 -1.041527 20 1 0 4.290238 -0.595789 -0.296227 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1219435 0.5173813 0.5005442 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5869324759 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752938469 A.U. after 12 cycles Convg = 0.8958D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000520610 RMS 0.000148978 Step number 13 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.47D-01 RLast= 2.37D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00044 0.00254 0.00618 0.01143 0.01770 Eigenvalues --- 0.02229 0.02340 0.02476 0.03323 0.03793 Eigenvalues --- 0.03941 0.04059 0.04188 0.04514 0.04831 Eigenvalues --- 0.05303 0.05520 0.06990 0.09904 0.13004 Eigenvalues --- 0.15172 0.15816 0.15936 0.16003 0.16112 Eigenvalues --- 0.16206 0.17543 0.18821 0.21351 0.23027 Eigenvalues --- 0.23610 0.24075 0.24818 0.27300 0.28729 Eigenvalues --- 0.33912 0.34422 0.34501 0.34706 0.35811 Eigenvalues --- 0.36863 0.43831 0.44021 0.44111 0.44172 Eigenvalues --- 0.45994 0.50180 0.51054 0.53779 0.55096 Eigenvalues --- 0.56698 0.58733 0.77192 1.015951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.92918 0.77541 -0.49625 -0.20834 Cosine: 0.949 > 0.500 Length: 0.960 GDIIS step was calculated using 4 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.01963076 RMS(Int)= 0.00036871 Iteration 2 RMS(Cart)= 0.00045869 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000660 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59756 0.00011 -0.00015 -0.00011 -0.00025 2.59730 R2 2.60245 0.00052 -0.00008 0.00130 0.00121 2.60366 R3 2.04666 -0.00040 0.00052 -0.00096 -0.00043 2.04622 R4 2.58694 -0.00019 0.00042 -0.00029 0.00013 2.58706 R5 2.48241 -0.00003 -0.00024 -0.00019 -0.00043 2.48199 R6 2.04565 -0.00027 0.00047 -0.00055 -0.00009 2.04556 R7 2.82440 -0.00017 0.00005 -0.00049 -0.00044 2.82395 R8 2.91144 0.00019 -0.00007 0.00061 0.00054 2.91198 R9 2.07784 -0.00010 0.00020 -0.00019 0.00001 2.07785 R10 2.06984 -0.00005 0.00007 0.00000 0.00007 2.06992 R11 2.61648 0.00027 0.00013 0.00082 0.00096 2.61744 R12 2.88878 0.00044 -0.00013 0.00150 0.00138 2.89016 R13 2.77420 -0.00044 0.00100 -0.00170 -0.00070 2.77350 R14 2.07185 0.00008 -0.00049 0.00003 -0.00046 2.07139 R15 2.56778 0.00007 -0.00143 0.00023 -0.00121 2.56657 R16 2.29059 -0.00012 0.00038 -0.00015 0.00023 2.29083 R17 1.92481 -0.00001 0.00018 0.00006 0.00024 1.92505 R18 1.92671 -0.00007 0.00013 -0.00008 0.00006 1.92677 R19 1.90865 -0.00028 0.00026 -0.00066 -0.00041 1.90825 R20 1.84542 0.00006 0.00111 0.00070 0.00181 1.84723 A1 1.94624 -0.00006 0.00014 -0.00009 0.00005 1.94629 A2 2.21997 0.00013 -0.00006 0.00089 0.00082 2.22079 A3 2.11694 -0.00006 -0.00006 -0.00079 -0.00085 2.11609 A4 1.95018 0.00019 0.00011 0.00034 0.00046 1.95063 A5 2.13365 -0.00011 -0.00044 -0.00043 -0.00087 2.13278 A6 2.19933 -0.00008 0.00033 0.00010 0.00043 2.19976 A7 2.00536 0.00005 0.00047 0.00019 0.00066 2.00602 A8 1.93976 -0.00014 0.00013 -0.00166 -0.00153 1.93823 A9 1.89525 -0.00001 -0.00026 0.00077 0.00052 1.89577 A10 1.88449 0.00010 -0.00016 0.00125 0.00109 1.88558 A11 1.88863 0.00007 -0.00080 0.00020 -0.00060 1.88804 A12 1.84284 -0.00007 0.00062 -0.00081 -0.00019 1.84265 A13 2.29925 0.00029 -0.00040 0.00140 0.00100 2.30025 A14 1.81915 -0.00004 0.00002 -0.00011 -0.00008 1.81907 A15 2.16452 -0.00024 0.00034 -0.00136 -0.00102 2.16350 A16 1.91983 -0.00014 0.00012 -0.00128 -0.00119 1.91864 A17 1.93691 0.00018 -0.00045 -0.00030 -0.00076 1.93615 A18 1.92761 -0.00012 0.00097 -0.00017 0.00079 1.92840 A19 1.92971 -0.00005 -0.00148 -0.00052 -0.00201 1.92771 A20 1.88119 0.00012 0.00094 0.00132 0.00226 1.88344 A21 1.86720 0.00001 -0.00001 0.00106 0.00106 1.86825 A22 1.94531 -0.00012 0.00177 0.00024 0.00201 1.94731 A23 2.19761 -0.00002 -0.00227 -0.00149 -0.00378 2.19384 A24 2.13758 0.00014 0.00031 0.00133 0.00162 2.13921 A25 1.92521 0.00002 0.00001 0.00087 0.00088 1.92609 A26 1.91715 0.00009 -0.00096 0.00029 -0.00067 1.91648 A27 1.87289 -0.00007 -0.00049 -0.00040 -0.00090 1.87199 A28 1.87671 0.00003 -0.00026 0.00006 -0.00020 1.87651 A29 2.20246 -0.00010 -0.00005 -0.00014 -0.00021 2.20225 A30 2.20216 0.00007 0.00010 0.00036 0.00044 2.20260 A31 1.83241 -0.00012 -0.00004 -0.00019 -0.00023 1.83218 A32 1.85232 0.00034 -0.00046 0.00225 0.00179 1.85411 D1 3.11989 0.00009 0.00295 -0.00141 0.00153 3.12143 D2 0.00314 0.00017 0.00438 0.00140 0.00578 0.00891 D3 -0.01276 -0.00007 -0.00021 -0.00360 -0.00382 -0.01657 D4 -3.12951 0.00001 0.00121 -0.00079 0.00042 -3.12908 D5 0.00486 -0.00021 -0.00389 -0.00236 -0.00625 -0.00140 D6 3.13811 -0.00006 -0.00094 -0.00031 -0.00126 3.13685 D7 0.01365 -0.00007 0.00088 -0.00161 -0.00072 0.01293 D8 3.09285 0.00007 -0.00333 0.00312 -0.00021 3.09264 D9 -3.13575 0.00001 0.00115 -0.00011 0.00104 -3.13471 D10 -0.05655 0.00015 -0.00306 0.00462 0.00156 -0.05500 D11 -0.01128 0.00016 0.00178 0.00239 0.00417 -0.00712 D12 3.13847 0.00008 0.00150 0.00083 0.00233 3.14080 D13 2.08018 0.00007 0.00322 0.00288 0.00610 2.08628 D14 -1.09047 -0.00002 0.00155 -0.00039 0.00116 -1.08930 D15 -2.05675 0.00012 0.00347 0.00336 0.00683 -2.04992 D16 1.05579 0.00003 0.00179 0.00010 0.00189 1.05768 D17 -0.03702 -0.00005 0.00414 0.00190 0.00604 -0.03098 D18 3.07552 -0.00014 0.00246 -0.00136 0.00110 3.07662 D19 -3.10170 0.00000 -0.00270 0.01744 0.01474 -3.08696 D20 -0.96063 -0.00003 -0.00483 0.01570 0.01087 -0.94976 D21 1.10713 0.00002 -0.00451 0.01673 0.01221 1.11934 D22 1.00591 0.00008 -0.00308 0.01851 0.01543 1.02133 D23 -3.13620 0.00004 -0.00521 0.01677 0.01155 -3.12465 D24 -1.06845 0.00010 -0.00489 0.01779 0.01290 -1.05555 D25 -0.98090 0.00008 -0.00332 0.01872 0.01541 -0.96549 D26 1.16018 0.00004 -0.00545 0.01698 0.01153 1.17171 D27 -3.05525 0.00010 -0.00513 0.01801 0.01287 -3.04237 D28 -0.00968 -0.00006 -0.00312 0.00008 -0.00305 -0.01273 D29 -3.08888 -0.00019 0.00109 -0.00463 -0.00354 -3.09242 D30 -3.12891 0.00000 -0.00183 0.00256 0.00073 -3.12818 D31 0.07507 -0.00013 0.00239 -0.00214 0.00024 0.07531 D32 -2.66843 0.00018 0.02410 0.02427 0.04838 -2.62005 D33 0.55060 0.00008 0.02738 0.02300 0.05037 0.60097 D34 1.46944 0.00007 0.02563 0.02587 0.05150 1.52094 D35 -1.59471 -0.00003 0.02891 0.02460 0.05349 -1.54122 D36 -0.56583 0.00002 0.02589 0.02412 0.05002 -0.51581 D37 2.65320 -0.00008 0.02917 0.02284 0.05201 2.70521 D38 -3.10500 -0.00005 -0.00339 -0.01356 -0.01696 -3.12196 D39 -1.04399 -0.00007 -0.00458 -0.01335 -0.01794 -1.06193 D40 -0.96965 -0.00014 -0.00463 -0.01575 -0.02038 -0.99003 D41 1.09136 -0.00016 -0.00582 -0.01554 -0.02136 1.07000 D42 1.07426 -0.00002 -0.00430 -0.01384 -0.01815 1.05612 D43 3.13527 -0.00004 -0.00549 -0.01363 -0.01913 3.11615 D44 -3.05320 -0.00010 0.00237 -0.00207 0.00032 -3.05288 D45 0.01406 -0.00001 -0.00087 -0.00100 -0.00188 0.01218 Item Value Threshold Converged? Maximum Force 0.000521 0.002500 YES RMS Force 0.000149 0.001667 YES Maximum Displacement 0.099906 0.010000 NO RMS Displacement 0.019674 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135095 0.000000 3 C 2.619144 3.661099 0.000000 4 C 1.374433 2.221278 1.494371 0.000000 5 C 3.711884 4.414668 1.540952 2.559187 0.000000 6 C 4.978483 5.876187 2.514022 3.878524 1.529404 7 N 3.736242 4.542916 2.478845 2.969618 1.467674 8 N 2.177873 1.369015 2.542449 1.385087 3.209188 9 N 1.377797 1.313410 3.742891 2.275161 4.691658 10 O 6.084238 6.672441 3.659228 4.896712 2.389812 11 O 5.270350 6.503335 2.888607 4.344509 2.443831 12 H 1.082815 3.163731 3.036205 2.205198 4.159190 13 H 3.191670 1.082465 4.635062 3.253575 5.262428 14 H 3.307947 4.079600 1.099550 2.150033 2.152377 15 H 2.760319 4.322400 1.095352 2.116170 2.151135 16 H 4.144084 4.301028 2.181402 2.864067 1.096134 17 H 4.717854 5.334300 3.370668 3.921242 2.057178 18 H 3.756314 4.986947 2.689520 3.253804 2.051285 19 H 3.160133 2.127453 2.849070 2.142488 3.182719 20 H 6.840163 7.566596 4.355229 5.693235 3.221107 6 7 8 9 10 6 C 0.000000 7 N 2.462039 0.000000 8 N 4.631194 3.632832 0.000000 9 N 6.088923 4.637257 2.220942 0.000000 10 O 1.358170 3.126146 5.383360 7.067343 0.000000 11 O 1.212253 3.215624 5.325850 6.520318 2.255376 12 H 5.234279 4.054602 3.236906 2.149051 6.449148 13 H 6.737506 5.375401 2.150638 2.137661 7.410981 14 H 2.713552 3.409675 2.882245 4.314379 3.744693 15 H 2.688228 2.765355 3.410316 4.081842 4.009892 16 H 2.138190 2.073309 3.020167 4.873988 2.447206 17 H 2.648851 1.018691 4.413765 5.529475 2.877758 18 H 2.676662 1.019602 4.195424 4.815873 3.553479 19 H 4.527693 3.792148 1.009800 3.186077 5.057191 20 H 1.882127 3.900719 6.273766 7.898149 0.977513 11 12 13 14 15 11 O 0.000000 12 H 5.303874 0.000000 13 H 7.448563 4.182370 0.000000 14 H 2.999298 3.764340 4.964809 0.000000 15 H 2.612521 2.762101 5.367831 1.748029 0.000000 16 H 3.247034 4.802710 4.977786 2.493989 3.065975 17 H 3.509565 5.048229 6.069090 4.185143 3.678614 18 H 3.052707 3.792674 5.909115 3.681712 2.553317 19 H 5.370030 4.195187 2.544373 2.974093 3.875357 20 H 2.285511 7.108888 8.336532 4.359095 4.534934 16 17 18 19 20 16 H 0.000000 17 H 2.370403 0.000000 18 H 2.929898 1.641215 0.000000 19 H 2.662303 4.411325 4.529201 0.000000 20 H 3.399306 3.616726 4.151303 5.974155 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.316310 1.074570 0.253903 2 6 0 -3.273356 -0.783722 -0.181352 3 6 0 0.104795 0.562757 -0.604125 4 6 0 -1.332254 0.289838 -0.298270 5 6 0 1.109127 -0.349570 0.126294 6 6 0 2.539369 0.077162 -0.207449 7 7 0 0.889254 -0.315839 1.577013 8 7 0 -1.970633 -0.905658 -0.584149 9 7 0 -3.517460 0.403360 0.324905 10 8 0 3.396308 -0.975869 -0.169934 11 8 0 2.911446 1.214731 -0.399937 12 1 0 -2.221760 2.095159 0.603115 13 1 0 -3.988276 -1.589315 -0.289237 14 1 0 0.299913 0.488270 -1.683657 15 1 0 0.328423 1.600914 -0.335764 16 1 0 0.984620 -1.390630 -0.193393 17 1 0 1.569193 -0.907026 2.052317 18 1 0 1.019262 0.633993 1.924154 19 1 0 -1.539798 -1.735475 -0.965569 20 1 0 4.290036 -0.606041 -0.311393 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1232994 0.5179322 0.5003632 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5872241167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752959722 A.U. after 12 cycles Convg = 0.5610D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000750788 RMS 0.000129535 Step number 14 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.77D-01 RLast= 1.40D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00035 0.00251 0.00567 0.01149 0.01744 Eigenvalues --- 0.02056 0.02302 0.02476 0.03315 0.03773 Eigenvalues --- 0.03926 0.04137 0.04230 0.04797 0.05230 Eigenvalues --- 0.05508 0.05885 0.06916 0.09940 0.13157 Eigenvalues --- 0.15215 0.15868 0.15939 0.16033 0.16145 Eigenvalues --- 0.16233 0.17534 0.18967 0.21384 0.23064 Eigenvalues --- 0.23610 0.23877 0.24819 0.27227 0.28988 Eigenvalues --- 0.33802 0.34402 0.34480 0.34706 0.35777 Eigenvalues --- 0.37177 0.43770 0.44017 0.44126 0.44173 Eigenvalues --- 0.45818 0.50195 0.51181 0.53729 0.55076 Eigenvalues --- 0.57201 0.59236 0.84116 1.020311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.57375 -0.33531 -0.64092 0.38429 0.01819 Cosine: 0.957 > 0.500 Length: 1.437 GDIIS step was calculated using 5 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02465477 RMS(Int)= 0.00056828 Iteration 2 RMS(Cart)= 0.00073214 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59730 0.00012 -0.00031 0.00025 -0.00006 2.59724 R2 2.60366 0.00016 0.00092 0.00029 0.00120 2.60486 R3 2.04622 -0.00026 -0.00026 -0.00031 -0.00057 2.04565 R4 2.58706 -0.00029 0.00020 -0.00051 -0.00030 2.58676 R5 2.48199 0.00008 -0.00035 0.00007 -0.00028 2.48170 R6 2.04556 -0.00022 0.00001 -0.00025 -0.00024 2.04532 R7 2.82395 -0.00006 -0.00035 -0.00005 -0.00040 2.82355 R8 2.91198 0.00020 0.00018 0.00123 0.00142 2.91340 R9 2.07785 0.00001 0.00006 0.00026 0.00032 2.07816 R10 2.06992 -0.00007 0.00008 -0.00011 -0.00004 2.06988 R11 2.61744 -0.00004 0.00080 -0.00014 0.00065 2.61809 R12 2.89016 0.00011 0.00098 0.00027 0.00125 2.89141 R13 2.77350 -0.00029 -0.00046 -0.00039 -0.00084 2.77266 R14 2.07139 0.00004 -0.00044 -0.00024 -0.00068 2.07071 R15 2.56657 0.00012 -0.00118 -0.00027 -0.00145 2.56512 R16 2.29083 -0.00016 0.00028 -0.00005 0.00024 2.29106 R17 1.92505 -0.00006 0.00024 -0.00012 0.00012 1.92517 R18 1.92677 -0.00007 0.00012 -0.00016 -0.00003 1.92673 R19 1.90825 -0.00010 -0.00031 -0.00001 -0.00032 1.90793 R20 1.84723 -0.00075 0.00164 -0.00069 0.00095 1.84818 A1 1.94629 -0.00008 0.00000 -0.00001 -0.00001 1.94629 A2 2.22079 0.00005 0.00061 0.00007 0.00069 2.22148 A3 2.11609 0.00003 -0.00062 -0.00006 -0.00068 2.11541 A4 1.95063 0.00011 0.00021 0.00046 0.00067 1.95130 A5 2.13278 0.00000 -0.00070 0.00015 -0.00055 2.13223 A6 2.19976 -0.00012 0.00049 -0.00061 -0.00012 2.19964 A7 2.00602 0.00009 0.00022 0.00136 0.00158 2.00761 A8 1.93823 -0.00005 -0.00094 -0.00095 -0.00189 1.93634 A9 1.89577 -0.00002 0.00053 0.00024 0.00076 1.89653 A10 1.88558 -0.00005 0.00086 -0.00106 -0.00020 1.88538 A11 1.88804 0.00004 -0.00071 0.00014 -0.00056 1.88747 A12 1.84265 -0.00001 0.00002 0.00021 0.00023 1.84288 A13 2.30025 0.00014 0.00070 0.00043 0.00113 2.30138 A14 1.81907 0.00000 -0.00001 0.00001 -0.00001 1.81906 A15 2.16350 -0.00015 -0.00071 -0.00047 -0.00118 2.16232 A16 1.91864 -0.00023 -0.00081 -0.00192 -0.00274 1.91590 A17 1.93615 0.00022 -0.00096 0.00168 0.00071 1.93686 A18 1.92840 -0.00010 0.00107 -0.00132 -0.00026 1.92815 A19 1.92771 0.00004 -0.00219 0.00099 -0.00121 1.92650 A20 1.88344 0.00007 0.00234 -0.00098 0.00136 1.88480 A21 1.86825 -0.00001 0.00071 0.00157 0.00228 1.87053 A22 1.94731 -0.00002 0.00180 0.00132 0.00312 1.95043 A23 2.19384 0.00013 -0.00334 -0.00095 -0.00429 2.18955 A24 2.13921 -0.00010 0.00144 -0.00013 0.00131 2.14052 A25 1.92609 -0.00010 0.00079 -0.00082 -0.00003 1.92606 A26 1.91648 0.00012 -0.00060 0.00023 -0.00036 1.91612 A27 1.87199 -0.00001 -0.00063 -0.00032 -0.00096 1.87104 A28 1.87651 0.00005 -0.00013 -0.00005 -0.00019 1.87632 A29 2.20225 -0.00008 -0.00007 -0.00029 -0.00036 2.20189 A30 2.20260 0.00004 0.00023 0.00063 0.00086 2.20345 A31 1.83218 -0.00009 -0.00005 -0.00041 -0.00046 1.83172 A32 1.85411 0.00006 0.00132 0.00009 0.00142 1.85553 D1 3.12143 -0.00013 -0.00213 -0.00179 -0.00393 3.11749 D2 0.00891 -0.00015 -0.00091 -0.00063 -0.00155 0.00737 D3 -0.01657 -0.00002 -0.00199 -0.00171 -0.00370 -0.02027 D4 -3.12908 -0.00004 -0.00077 -0.00055 -0.00131 -3.13040 D5 -0.00140 0.00015 0.00050 0.00079 0.00129 -0.00011 D6 3.13685 0.00004 0.00036 0.00071 0.00107 3.13792 D7 0.01293 -0.00000 -0.00072 0.00026 -0.00046 0.01247 D8 3.09264 0.00016 -0.00015 0.00511 0.00496 3.09760 D9 -3.13471 -0.00003 -0.00051 0.00031 -0.00019 -3.13490 D10 -0.05500 0.00013 0.00007 0.00515 0.00522 -0.04978 D11 -0.00712 -0.00009 0.00014 -0.00063 -0.00049 -0.00761 D12 3.14080 -0.00005 -0.00008 -0.00068 -0.00076 3.14004 D13 2.08628 0.00002 0.00400 0.00152 0.00552 2.09180 D14 -1.08930 0.00005 0.00259 0.00017 0.00276 -1.08654 D15 -2.04992 -0.00001 0.00456 0.00037 0.00494 -2.04498 D16 1.05768 0.00001 0.00315 -0.00097 0.00218 1.05986 D17 -0.03098 -0.00007 0.00437 0.00024 0.00461 -0.02637 D18 3.07662 -0.00005 0.00296 -0.00111 0.00185 3.07847 D19 -3.08696 -0.00006 0.01058 0.00228 0.01286 -3.07410 D20 -0.94976 -0.00002 0.00659 0.00335 0.00994 -0.93982 D21 1.11934 0.00005 0.00754 0.00552 0.01306 1.13241 D22 1.02133 -0.00002 0.01098 0.00339 0.01437 1.03570 D23 -3.12465 0.00002 0.00699 0.00446 0.01145 -3.11320 D24 -1.05555 0.00009 0.00794 0.00663 0.01457 -1.04098 D25 -0.96549 -0.00001 0.01088 0.00360 0.01448 -0.95101 D26 1.17171 0.00004 0.00689 0.00467 0.01156 1.18327 D27 -3.04237 0.00011 0.00784 0.00684 0.01468 -3.02769 D28 -0.01273 0.00009 0.00096 0.00023 0.00119 -0.01154 D29 -3.09242 -0.00007 0.00040 -0.00457 -0.00417 -3.09659 D30 -3.12818 0.00007 0.00203 0.00126 0.00328 -3.12490 D31 0.07531 -0.00009 0.00147 -0.00355 -0.00208 0.07323 D32 -2.62005 0.00024 0.04450 0.02075 0.06526 -2.55479 D33 0.60097 0.00009 0.04574 0.01738 0.06312 0.66409 D34 1.52094 0.00008 0.04776 0.01927 0.06702 1.58797 D35 -1.54122 -0.00006 0.04899 0.01590 0.06489 -1.47634 D36 -0.51581 0.00003 0.04676 0.01741 0.06417 -0.45164 D37 2.70521 -0.00012 0.04799 0.01404 0.06203 2.76724 D38 -3.12196 0.00001 -0.01335 -0.00493 -0.01827 -3.14023 D39 -1.06193 0.00001 -0.01401 -0.00567 -0.01969 -1.08161 D40 -0.99003 -0.00010 -0.01656 -0.00554 -0.02209 -1.01212 D41 1.07000 -0.00011 -0.01722 -0.00629 -0.02351 1.04649 D42 1.05612 0.00001 -0.01453 -0.00527 -0.01980 1.03631 D43 3.11615 0.00000 -0.01520 -0.00602 -0.02122 3.09493 D44 -3.05288 -0.00014 0.00055 -0.00377 -0.00322 -3.05610 D45 0.01218 0.00001 -0.00089 -0.00056 -0.00145 0.01072 Item Value Threshold Converged? Maximum Force 0.000751 0.002500 YES RMS Force 0.000130 0.001667 YES Maximum Displacement 0.122543 0.010000 NO RMS Displacement 0.024717 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135117 0.000000 3 C 2.619580 3.660487 0.000000 4 C 1.374401 2.221276 1.494158 0.000000 5 C 3.715907 4.416541 1.541703 2.560935 0.000000 6 C 4.976430 5.878518 2.512762 3.878111 1.530067 7 N 3.740175 4.538016 2.479709 2.967490 1.467227 8 N 2.178113 1.368853 2.541763 1.385433 3.209100 9 N 1.378434 1.313260 3.743424 2.275656 4.696092 10 O 6.084602 6.669642 3.642363 4.889123 2.392274 11 O 5.261478 6.507727 2.900453 4.347561 2.441899 12 H 1.082512 3.163272 3.037664 2.205274 4.164529 13 H 3.191629 1.082336 4.634006 3.253362 5.263402 14 H 3.305670 4.076344 1.099717 2.148626 2.153008 15 H 2.761979 4.322964 1.095333 2.116529 2.151358 16 H 4.154582 4.311500 2.181608 2.871518 1.095772 17 H 4.719187 5.321351 3.371604 3.915739 2.056810 18 H 3.772507 4.992961 2.698928 3.262557 2.050627 19 H 3.160421 2.126970 2.848599 2.143116 3.182198 20 H 6.839594 7.565289 4.342688 5.687496 3.224119 6 7 8 9 10 6 C 0.000000 7 N 2.461191 0.000000 8 N 4.634165 3.624062 0.000000 9 N 6.089537 4.639275 2.221189 0.000000 10 O 1.357402 3.164322 5.373716 7.069987 0.000000 11 O 1.212379 3.184590 5.337645 6.515341 2.255607 12 H 5.230390 4.063719 3.237000 2.148969 6.453088 13 H 6.740772 5.368116 2.150062 2.137347 7.407747 14 H 2.718313 3.410160 2.880430 4.311454 3.707858 15 H 2.679086 2.771455 3.410489 4.083809 3.995045 16 H 2.139515 2.074346 3.027322 4.886577 2.436286 17 H 2.657160 1.018753 4.397245 5.526280 2.939857 18 H 2.664554 1.019584 4.197217 4.829714 3.583071 19 H 4.534386 3.781168 1.009633 3.186063 5.043785 20 H 1.882782 3.930885 6.267787 7.900162 0.978014 11 12 13 14 15 11 O 0.000000 12 H 5.286282 0.000000 13 H 7.455642 4.181834 0.000000 14 H 3.043109 3.763159 4.961104 0.000000 15 H 2.605643 2.765200 5.368022 1.748299 0.000000 16 H 3.254425 4.813241 4.987557 2.488736 3.065215 17 H 3.485489 5.057455 6.051768 4.185487 3.687928 18 H 2.999211 3.814933 5.912297 3.690991 2.569166 19 H 5.391775 4.195457 2.543168 2.972668 3.875360 20 H 2.287582 7.110385 8.335340 4.332341 4.521061 16 17 18 19 20 16 H 0.000000 17 H 2.364569 0.000000 18 H 2.930047 1.640672 0.000000 19 H 2.667824 4.390673 4.527399 0.000000 20 H 3.392445 3.669169 4.172177 5.966822 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314507 1.090472 0.189843 2 6 0 -3.274485 -0.787781 -0.140812 3 6 0 0.107206 0.524176 -0.632843 4 6 0 -1.330536 0.273127 -0.312877 5 6 0 1.110863 -0.349278 0.146003 6 6 0 2.540673 0.070888 -0.200707 7 7 0 0.884614 -0.246812 1.592055 8 7 0 -1.970719 -0.936076 -0.530635 9 7 0 -3.518239 0.427026 0.294482 10 8 0 3.392013 -0.986309 -0.190927 11 8 0 2.914353 1.209774 -0.382819 12 1 0 -2.219326 2.128872 0.480531 13 1 0 -3.990512 -1.596931 -0.204330 14 1 0 0.300309 0.388879 -1.706986 15 1 0 0.334724 1.574853 -0.422918 16 1 0 0.992703 -1.404150 -0.126023 17 1 0 1.553179 -0.826165 2.097259 18 1 0 1.028858 0.715469 1.896619 19 1 0 -1.542009 -1.786822 -0.864997 20 1 0 4.286270 -0.620313 -0.342134 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1208870 0.5183334 0.5001205 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5298496586 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752984325 A.U. after 12 cycles Convg = 0.6421D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001123451 RMS 0.000150463 Step number 15 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.71D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00024 0.00243 0.00619 0.01146 0.01641 Eigenvalues --- 0.01903 0.02294 0.02477 0.03310 0.03746 Eigenvalues --- 0.03885 0.04108 0.04232 0.04863 0.05256 Eigenvalues --- 0.05536 0.05830 0.06800 0.10018 0.13354 Eigenvalues --- 0.15172 0.15819 0.15943 0.16029 0.16113 Eigenvalues --- 0.16166 0.17793 0.18428 0.21186 0.23122 Eigenvalues --- 0.23612 0.24807 0.24823 0.27296 0.29275 Eigenvalues --- 0.33689 0.34371 0.34488 0.34722 0.35754 Eigenvalues --- 0.37810 0.43676 0.44018 0.44075 0.44191 Eigenvalues --- 0.45484 0.49957 0.51306 0.53705 0.55080 Eigenvalues --- 0.57287 0.60850 0.88868 1.020991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.70454 -0.85943 0.11606 0.19632 -0.06845 DIIS coeff's: -0.08905 Cosine: 0.923 > 0.500 Length: 1.666 GDIIS step was calculated using 6 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.02498209 RMS(Int)= 0.00058962 Iteration 2 RMS(Cart)= 0.00076036 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59724 0.00006 0.00004 -0.00010 -0.00007 2.59717 R2 2.60486 -0.00019 0.00054 0.00008 0.00062 2.60548 R3 2.04565 -0.00006 -0.00021 -0.00013 -0.00034 2.04531 R4 2.58676 -0.00027 -0.00018 -0.00036 -0.00054 2.58622 R5 2.48170 0.00017 -0.00014 0.00020 0.00006 2.48176 R6 2.04532 -0.00010 -0.00007 -0.00012 -0.00019 2.04513 R7 2.82355 -0.00001 -0.00020 -0.00028 -0.00048 2.82307 R8 2.91340 0.00008 0.00090 0.00025 0.00114 2.91454 R9 2.07816 0.00003 0.00031 0.00004 0.00035 2.07852 R10 2.06988 -0.00005 -0.00008 0.00001 -0.00007 2.06981 R11 2.61809 -0.00023 0.00026 -0.00008 0.00018 2.61827 R12 2.89141 -0.00013 0.00034 0.00023 0.00058 2.89198 R13 2.77266 -0.00027 -0.00010 -0.00122 -0.00132 2.77133 R14 2.07071 0.00008 -0.00059 0.00011 -0.00048 2.07023 R15 2.56512 0.00024 -0.00099 0.00022 -0.00077 2.56435 R16 2.29106 -0.00013 0.00022 -0.00006 0.00015 2.29122 R17 1.92517 -0.00007 0.00009 -0.00002 0.00007 1.92523 R18 1.92673 -0.00001 -0.00002 0.00009 0.00006 1.92680 R19 1.90793 0.00004 -0.00008 -0.00005 -0.00013 1.90780 R20 1.84818 -0.00112 0.00047 -0.00066 -0.00019 1.84799 A1 1.94629 -0.00008 0.00001 -0.00030 -0.00029 1.94600 A2 2.22148 -0.00002 0.00027 0.00001 0.00028 2.22176 A3 2.11541 0.00010 -0.00028 0.00029 0.00001 2.11542 A4 1.95130 -0.00006 0.00043 -0.00041 0.00003 1.95133 A5 2.13223 0.00012 -0.00029 0.00051 0.00022 2.13244 A6 2.19964 -0.00007 -0.00014 -0.00009 -0.00023 2.19941 A7 2.00761 -0.00003 0.00116 -0.00034 0.00081 2.00842 A8 1.93634 0.00008 -0.00107 0.00012 -0.00095 1.93539 A9 1.89653 -0.00003 0.00045 0.00007 0.00052 1.89704 A10 1.88538 -0.00010 -0.00051 -0.00076 -0.00127 1.88411 A11 1.88747 0.00007 -0.00040 0.00048 0.00008 1.88755 A12 1.84288 0.00002 0.00034 0.00052 0.00086 1.84374 A13 2.30138 -0.00002 0.00043 0.00029 0.00072 2.30210 A14 1.81906 0.00004 0.00002 0.00005 0.00007 1.81913 A15 2.16232 -0.00003 -0.00048 -0.00034 -0.00082 2.16150 A16 1.91590 -0.00024 -0.00165 -0.00130 -0.00297 1.91293 A17 1.93686 0.00005 0.00064 0.00003 0.00066 1.93752 A18 1.92815 -0.00001 -0.00005 -0.00082 -0.00087 1.92727 A19 1.92650 0.00024 -0.00156 0.00211 0.00055 1.92705 A20 1.88480 0.00002 0.00123 0.00013 0.00136 1.88616 A21 1.87053 -0.00005 0.00150 -0.00011 0.00139 1.87192 A22 1.95043 0.00003 0.00218 0.00075 0.00293 1.95336 A23 2.18955 0.00024 -0.00281 -0.00037 -0.00318 2.18637 A24 2.14052 -0.00026 0.00064 -0.00022 0.00041 2.14093 A25 1.92606 -0.00008 -0.00016 0.00013 -0.00004 1.92602 A26 1.91612 0.00009 -0.00031 0.00036 0.00006 1.91617 A27 1.87104 0.00001 -0.00053 0.00004 -0.00049 1.87055 A28 1.87632 0.00008 -0.00016 0.00035 0.00018 1.87651 A29 2.20189 -0.00003 -0.00027 0.00004 -0.00025 2.20164 A30 2.20345 -0.00004 0.00055 -0.00013 0.00040 2.20385 A31 1.83172 0.00002 -0.00030 0.00034 0.00004 1.83176 A32 1.85553 -0.00015 0.00051 -0.00006 0.00045 1.85598 D1 3.11749 -0.00006 -0.00224 -0.00039 -0.00263 3.11487 D2 0.00737 -0.00008 -0.00098 -0.00037 -0.00136 0.00601 D3 -0.02027 -0.00000 -0.00175 -0.00114 -0.00289 -0.02316 D4 -3.13040 -0.00002 -0.00049 -0.00113 -0.00162 -3.13202 D5 -0.00011 0.00007 0.00108 -0.00087 0.00021 0.00010 D6 3.13792 0.00002 0.00062 -0.00017 0.00045 3.13838 D7 0.01247 -0.00002 0.00016 -0.00212 -0.00197 0.01050 D8 3.09760 0.00010 0.00201 0.00263 0.00464 3.10223 D9 -3.13490 -0.00001 -0.00007 -0.00000 -0.00007 -3.13497 D10 -0.04978 0.00010 0.00179 0.00475 0.00654 -0.04324 D11 -0.00761 -0.00003 -0.00074 0.00183 0.00109 -0.00652 D12 3.14004 -0.00004 -0.00050 -0.00040 -0.00090 3.13914 D13 2.09180 0.00003 0.00393 0.00193 0.00586 2.09766 D14 -1.08654 0.00006 0.00247 0.00192 0.00440 -1.08214 D15 -2.04498 -0.00007 0.00326 0.00075 0.00401 -2.04098 D16 1.05986 -0.00004 0.00180 0.00074 0.00254 1.06241 D17 -0.02637 -0.00002 0.00333 0.00149 0.00482 -0.02156 D18 3.07847 0.00001 0.00187 0.00148 0.00335 3.08183 D19 -3.07410 -0.00010 0.00823 0.00133 0.00956 -3.06453 D20 -0.93982 0.00008 0.00555 0.00313 0.00868 -0.93114 D21 1.13241 0.00003 0.00779 0.00249 0.01027 1.14268 D22 1.03570 -0.00010 0.00922 0.00202 0.01124 1.04694 D23 -3.11320 0.00008 0.00653 0.00382 0.01036 -3.10285 D24 -1.04098 0.00004 0.00878 0.00317 0.01195 -1.02903 D25 -0.95101 -0.00010 0.00929 0.00155 0.01084 -0.94017 D26 1.18327 0.00007 0.00660 0.00335 0.00995 1.19323 D27 -3.02769 0.00003 0.00884 0.00270 0.01155 -3.01614 D28 -0.01154 0.00005 0.00050 0.00143 0.00193 -0.00960 D29 -3.09659 -0.00006 -0.00132 -0.00333 -0.00466 -3.10125 D30 -3.12490 0.00004 0.00161 0.00143 0.00304 -3.12186 D31 0.07323 -0.00008 -0.00021 -0.00333 -0.00355 0.06968 D32 -2.55479 0.00016 0.04786 0.01961 0.06748 -2.48731 D33 0.66409 0.00007 0.04783 0.01734 0.06517 0.72926 D34 1.58797 0.00010 0.04924 0.01903 0.06827 1.65624 D35 -1.47634 0.00000 0.04921 0.01676 0.06596 -1.41037 D36 -0.45164 0.00002 0.04757 0.01792 0.06550 -0.38614 D37 2.76724 -0.00007 0.04754 0.01565 0.06319 2.83043 D38 -3.14023 0.00004 -0.01062 -0.00154 -0.01216 3.13080 D39 -1.08161 0.00006 -0.01156 -0.00118 -0.01274 -1.09436 D40 -1.01212 -0.00006 -0.01338 -0.00172 -0.01509 -1.02722 D41 1.04649 -0.00005 -0.01432 -0.00137 -0.01568 1.03081 D42 1.03631 0.00005 -0.01188 -0.00048 -0.01236 1.02396 D43 3.09493 0.00007 -0.01282 -0.00013 -0.01295 3.08199 D44 -3.05610 -0.00013 -0.00059 -0.00324 -0.00382 -3.05992 D45 0.01072 -0.00001 -0.00071 -0.00106 -0.00177 0.00895 Item Value Threshold Converged? Maximum Force 0.001123 0.002500 YES RMS Force 0.000150 0.001667 YES Maximum Displacement 0.128920 0.010000 NO RMS Displacement 0.025028 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135436 0.000000 3 C 2.619731 3.659896 0.000000 4 C 1.374365 2.221276 1.493903 0.000000 5 C 3.719072 4.417060 1.542309 2.561897 0.000000 6 C 4.974159 5.878951 2.510881 3.876748 1.530371 7 N 3.743350 4.531951 2.480209 2.964848 1.466527 8 N 2.178217 1.368569 2.541064 1.385529 3.207491 9 N 1.378760 1.313292 3.743368 2.275672 4.698732 10 O 6.081762 6.662859 3.622616 4.878281 2.394561 11 O 5.256954 6.512986 2.914968 4.353041 2.440273 12 H 1.082332 3.163389 3.038358 2.205233 4.168980 13 H 3.191814 1.082236 4.633262 3.253324 5.263130 14 H 3.304088 4.074190 1.099904 2.147866 2.152719 15 H 2.762915 4.323274 1.095296 2.116656 2.151919 16 H 4.162216 4.317997 2.181318 2.876348 1.095517 17 H 4.720802 5.309991 3.372070 3.911021 2.056191 18 H 3.782569 4.993165 2.705242 3.266427 2.050071 19 H 3.160590 2.126518 2.847856 2.143359 3.179784 20 H 6.835683 7.559457 4.326600 5.678020 3.225983 6 7 8 9 10 6 C 0.000000 7 N 2.461346 0.000000 8 N 4.634671 3.613843 0.000000 9 N 6.088687 4.639384 2.220997 0.000000 10 O 1.356994 3.203686 5.360062 7.068384 0.000000 11 O 1.212460 3.154778 5.349020 6.512945 2.255567 12 H 5.226851 4.072078 3.236983 2.149119 6.453904 13 H 6.741924 5.359582 2.149846 2.137165 7.400622 14 H 2.720101 3.409728 2.879692 4.309303 3.665240 15 H 2.671585 2.776990 3.410401 4.084792 3.978435 16 H 2.140609 2.074581 3.030680 4.894960 2.426760 17 H 2.663935 1.018789 4.381897 5.523124 3.002601 18 H 2.657795 1.019618 4.193643 4.836307 3.618521 19 H 4.537326 3.768638 1.009566 3.185821 5.025755 20 H 1.882659 3.962018 6.257046 7.897731 0.977912 11 12 13 14 15 11 O 0.000000 12 H 5.274630 0.000000 13 H 7.462811 4.181799 0.000000 14 H 3.086234 3.762040 4.958946 0.000000 15 H 2.606391 2.766889 5.368169 1.748989 0.000000 16 H 3.260953 4.821199 4.993473 2.482938 3.064528 17 H 3.457441 5.066022 6.036426 4.184619 3.695281 18 H 2.952046 3.830967 5.909735 3.697492 2.581608 19 H 5.410632 4.195546 2.542683 2.971686 3.874975 20 H 2.288027 7.108850 8.329581 4.298825 4.505166 16 17 18 19 20 16 H 0.000000 17 H 2.360526 0.000000 18 H 2.929888 1.640433 0.000000 19 H 2.669262 4.371499 4.521093 0.000000 20 H 3.385694 3.721308 4.199687 5.953787 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312846 1.102718 0.124113 2 6 0 -3.274436 -0.790562 -0.101540 3 6 0 0.110110 0.486076 -0.658212 4 6 0 -1.328376 0.256395 -0.326924 5 6 0 1.111996 -0.346444 0.167531 6 6 0 2.541311 0.064230 -0.193636 7 7 0 0.878545 -0.175546 1.605237 8 7 0 -1.969298 -0.962958 -0.475540 9 7 0 -3.518186 0.447645 0.262006 10 8 0 3.384223 -0.999042 -0.213291 11 8 0 2.920309 1.203057 -0.365367 12 1 0 -2.217285 2.155768 0.355188 13 1 0 -3.991281 -1.601125 -0.120346 14 1 0 0.303388 0.290410 -1.723175 15 1 0 0.340426 1.546040 -0.506219 16 1 0 0.998225 -1.412943 -0.055611 17 1 0 1.538653 -0.737274 2.140634 18 1 0 1.030784 0.798251 1.866315 19 1 0 -1.541659 -1.831510 -0.761835 20 1 0 4.278515 -0.638202 -0.375607 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1164442 0.5189113 0.5001701 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5324261456 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753002526 A.U. after 12 cycles Convg = 0.5784D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000947228 RMS 0.000144559 Step number 16 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.39D+00 RLast= 1.69D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00014 0.00298 0.00674 0.01155 0.01364 Eigenvalues --- 0.01840 0.02291 0.02478 0.03329 0.03730 Eigenvalues --- 0.03990 0.04176 0.04327 0.04865 0.05288 Eigenvalues --- 0.05609 0.05771 0.06701 0.10003 0.13236 Eigenvalues --- 0.15151 0.15756 0.15949 0.16030 0.16101 Eigenvalues --- 0.16278 0.17391 0.19404 0.21740 0.23065 Eigenvalues --- 0.23631 0.24673 0.25419 0.27273 0.29363 Eigenvalues --- 0.33631 0.34413 0.34491 0.34724 0.35804 Eigenvalues --- 0.37803 0.43804 0.44013 0.44061 0.44270 Eigenvalues --- 0.45521 0.49919 0.51503 0.53701 0.55096 Eigenvalues --- 0.57075 0.63345 0.82156 1.013781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.117 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.74903 -0.48151 -0.86428 0.57638 0.54839 DIIS coeff's: -0.47165 -0.05637 Cosine: 0.934 > 0.500 Length: 1.749 GDIIS step was calculated using 7 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.02534427 RMS(Int)= 0.00053113 Iteration 2 RMS(Cart)= 0.00071659 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59717 0.00008 -0.00016 0.00024 0.00008 2.59725 R2 2.60548 -0.00040 0.00020 -0.00011 0.00008 2.60556 R3 2.04531 0.00005 0.00019 -0.00038 -0.00019 2.04512 R4 2.58622 -0.00011 -0.00020 -0.00026 -0.00045 2.58577 R5 2.48176 0.00016 -0.00003 0.00024 0.00022 2.48198 R6 2.04513 -0.00003 0.00020 -0.00037 -0.00017 2.04496 R7 2.82307 0.00009 -0.00016 -0.00018 -0.00034 2.82273 R8 2.91454 0.00014 0.00088 0.00080 0.00168 2.91623 R9 2.07852 0.00003 0.00038 -0.00014 0.00024 2.07876 R10 2.06981 0.00001 0.00006 0.00003 0.00010 2.06990 R11 2.61827 -0.00034 0.00000 -0.00020 -0.00020 2.61807 R12 2.89198 -0.00021 0.00048 0.00003 0.00050 2.89249 R13 2.77133 -0.00020 -0.00043 -0.00150 -0.00194 2.76940 R14 2.07023 0.00010 -0.00045 0.00032 -0.00013 2.07009 R15 2.56435 0.00023 -0.00157 0.00066 -0.00091 2.56344 R16 2.29122 -0.00011 0.00029 -0.00016 0.00014 2.29135 R17 1.92523 -0.00008 0.00006 -0.00007 -0.00001 1.92522 R18 1.92680 -0.00003 0.00013 -0.00010 0.00003 1.92683 R19 1.90780 0.00010 0.00019 -0.00019 0.00001 1.90781 R20 1.84799 -0.00095 0.00011 -0.00072 -0.00061 1.84738 A1 1.94600 0.00001 -0.00013 -0.00002 -0.00015 1.94585 A2 2.22176 -0.00007 0.00001 -0.00000 0.00000 2.22176 A3 2.11542 0.00007 0.00012 0.00002 0.00014 2.11556 A4 1.95133 -0.00004 0.00000 0.00017 0.00018 1.95151 A5 2.13244 0.00010 0.00011 0.00020 0.00031 2.13275 A6 2.19941 -0.00006 -0.00011 -0.00037 -0.00048 2.19893 A7 2.00842 -0.00010 0.00089 -0.00107 -0.00018 2.00823 A8 1.93539 0.00009 -0.00018 -0.00002 -0.00021 1.93518 A9 1.89704 -0.00002 -0.00002 -0.00032 -0.00034 1.89670 A10 1.88411 -0.00003 -0.00143 0.00074 -0.00069 1.88342 A11 1.88755 0.00004 -0.00044 0.00058 0.00014 1.88769 A12 1.84374 0.00003 0.00123 0.00022 0.00145 1.84518 A13 2.30210 -0.00011 0.00022 0.00025 0.00047 2.30257 A14 1.81913 0.00005 0.00009 0.00005 0.00015 1.81927 A15 2.16150 0.00006 -0.00033 -0.00030 -0.00063 2.16087 A16 1.91293 -0.00017 -0.00229 -0.00127 -0.00357 1.90937 A17 1.93752 -0.00013 0.00060 -0.00073 -0.00012 1.93740 A18 1.92727 0.00006 -0.00065 -0.00089 -0.00155 1.92572 A19 1.92705 0.00034 0.00181 0.00163 0.00344 1.93049 A20 1.88616 -0.00007 -0.00028 0.00055 0.00026 1.88642 A21 1.87192 -0.00001 0.00087 0.00080 0.00167 1.87360 A22 1.95336 0.00014 0.00324 0.00032 0.00355 1.95691 A23 2.18637 0.00011 -0.00307 -0.00025 -0.00334 2.18303 A24 2.14093 -0.00024 0.00008 0.00012 0.00019 2.14112 A25 1.92602 0.00001 -0.00055 0.00072 0.00017 1.92619 A26 1.91617 -0.00004 -0.00044 -0.00021 -0.00066 1.91552 A27 1.87055 0.00001 -0.00067 -0.00039 -0.00106 1.86949 A28 1.87651 0.00000 0.00002 -0.00003 -0.00002 1.87649 A29 2.20164 0.00006 -0.00012 0.00039 0.00025 2.20189 A30 2.20385 -0.00006 0.00037 -0.00022 0.00012 2.20398 A31 1.83176 -0.00002 0.00002 -0.00017 -0.00015 1.83161 A32 1.85598 -0.00019 -0.00046 0.00066 0.00020 1.85618 D1 3.11487 -0.00000 -0.00184 0.00016 -0.00168 3.11319 D2 0.00601 -0.00002 -0.00150 0.00026 -0.00123 0.00478 D3 -0.02316 0.00003 -0.00171 -0.00001 -0.00172 -0.02488 D4 -3.13202 0.00001 -0.00137 0.00010 -0.00128 -3.13329 D5 0.00010 0.00005 0.00100 0.00003 0.00103 0.00113 D6 3.13838 0.00003 0.00088 0.00019 0.00107 3.13944 D7 0.01050 0.00006 -0.00088 0.00051 -0.00037 0.01013 D8 3.10223 0.00007 0.00424 0.00345 0.00768 3.10992 D9 -3.13497 0.00003 0.00024 0.00075 0.00099 -3.13398 D10 -0.04324 0.00005 0.00536 0.00368 0.00904 -0.03420 D11 -0.00652 -0.00007 -0.00005 -0.00033 -0.00038 -0.00690 D12 3.13914 -0.00004 -0.00122 -0.00058 -0.00181 3.13733 D13 2.09766 -0.00000 0.00388 0.00225 0.00613 2.10379 D14 -1.08214 0.00002 0.00349 0.00214 0.00563 -1.07651 D15 -2.04098 -0.00004 0.00249 0.00241 0.00490 -2.03608 D16 1.06241 -0.00002 0.00210 0.00230 0.00440 1.06680 D17 -0.02156 0.00003 0.00386 0.00247 0.00633 -0.01523 D18 3.08183 0.00005 0.00347 0.00236 0.00583 3.08765 D19 -3.06453 -0.00013 -0.00469 -0.00059 -0.00528 -3.06981 D20 -0.93114 0.00010 -0.00356 0.00012 -0.00344 -0.93458 D21 1.14268 0.00004 -0.00251 0.00007 -0.00244 1.14024 D22 1.04694 -0.00015 -0.00395 -0.00038 -0.00433 1.04261 D23 -3.10285 0.00007 -0.00282 0.00033 -0.00249 -3.10534 D24 -1.02903 0.00001 -0.00177 0.00028 -0.00149 -1.03052 D25 -0.94017 -0.00019 -0.00445 -0.00129 -0.00573 -0.94591 D26 1.19323 0.00003 -0.00332 -0.00058 -0.00390 1.18933 D27 -3.01614 -0.00003 -0.00226 -0.00063 -0.00289 -3.01904 D28 -0.00960 -0.00002 0.00140 -0.00045 0.00095 -0.00865 D29 -3.10125 -0.00004 -0.00371 -0.00341 -0.00712 -3.10837 D30 -3.12186 -0.00003 0.00169 -0.00037 0.00133 -3.12053 D31 0.06968 -0.00005 -0.00342 -0.00333 -0.00675 0.06293 D32 -2.48731 0.00011 0.04604 0.02251 0.06854 -2.41877 D33 0.72926 -0.00002 0.04259 0.01974 0.06233 0.79159 D34 1.65624 0.00017 0.04561 0.02321 0.06882 1.72506 D35 -1.41037 0.00004 0.04216 0.02043 0.06260 -1.34777 D36 -0.38614 0.00004 0.04372 0.02102 0.06473 -0.32141 D37 2.83043 -0.00009 0.04027 0.01824 0.05852 2.88895 D38 3.13080 0.00007 -0.00678 -0.00103 -0.00780 3.12299 D39 -1.09436 0.00006 -0.00821 -0.00120 -0.00940 -1.10376 D40 -1.02722 -0.00001 -0.00803 -0.00202 -0.01006 -1.03727 D41 1.03081 -0.00002 -0.00946 -0.00219 -0.01165 1.01916 D42 1.02396 0.00008 -0.00688 -0.00001 -0.00689 1.01707 D43 3.08199 0.00008 -0.00831 -0.00018 -0.00849 3.07350 D44 -3.05992 -0.00017 -0.00486 -0.00379 -0.00866 -3.06858 D45 0.00895 -0.00002 -0.00169 -0.00112 -0.00279 0.00616 Item Value Threshold Converged? Maximum Force 0.000947 0.002500 YES RMS Force 0.000145 0.001667 YES Maximum Displacement 0.119577 0.010000 NO RMS Displacement 0.025317 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135437 0.000000 3 C 2.619880 3.659217 0.000000 4 C 1.374406 2.220987 1.493724 0.000000 5 C 3.721768 4.415753 1.543200 2.562355 0.000000 6 C 4.975693 5.876214 2.508665 3.875294 1.530638 7 N 3.749109 4.533138 2.480013 2.966426 1.465503 8 N 2.178291 1.368332 2.540387 1.385425 3.204544 9 N 1.378804 1.313407 3.743250 2.275630 4.700287 10 O 6.076487 6.646539 3.600639 4.862700 2.397257 11 O 5.263591 6.519568 2.929368 4.362163 2.438502 12 H 1.082232 3.163361 3.038716 2.205187 4.173222 13 H 3.191645 1.082147 4.632549 3.253044 5.260711 14 H 3.302744 4.073543 1.100030 2.147656 2.153070 15 H 2.762869 4.322766 1.095346 2.116287 2.152842 16 H 4.162004 4.313424 2.180925 2.874413 1.095447 17 H 4.724600 5.305858 3.372107 3.910110 2.055394 18 H 3.798708 5.003729 2.708562 3.275711 2.048726 19 H 3.160775 2.126432 2.846890 2.143330 3.176279 20 H 6.831176 7.544174 4.307117 5.663924 3.227940 6 7 8 9 10 6 C 0.000000 7 N 2.463671 0.000000 8 N 4.630081 3.611848 0.000000 9 N 6.089173 4.644665 2.221025 0.000000 10 O 1.356514 3.245058 5.336449 7.061253 0.000000 11 O 1.212532 3.128882 5.357442 6.518890 2.255315 12 H 5.230634 4.079774 3.236942 2.149160 6.455573 13 H 6.738110 5.359206 2.149736 2.136934 7.381818 14 H 2.714492 3.409153 2.880352 4.307931 3.615902 15 H 2.671252 2.775267 3.409884 4.084701 3.965758 16 H 2.140981 2.074880 3.024695 4.893289 2.419099 17 H 2.671473 1.018782 4.374733 5.524880 3.067944 18 H 2.655080 1.019632 4.199271 4.852350 3.657288 19 H 4.531230 3.766835 1.009569 3.186000 4.994534 20 H 1.882147 3.997208 6.235348 7.891314 0.977589 11 12 13 14 15 11 O 0.000000 12 H 5.280068 0.000000 13 H 7.468975 4.181578 0.000000 14 H 3.115540 3.760239 4.958839 0.000000 15 H 2.618790 2.767049 5.367644 1.750088 0.000000 16 H 3.265296 4.822555 4.987689 2.482379 3.064590 17 H 3.430483 5.073596 6.029549 4.184142 3.696107 18 H 2.912305 3.849762 5.918552 3.698754 2.583048 19 H 5.420254 4.195596 2.542778 2.971505 3.874179 20 H 2.287877 7.111234 8.311717 4.253903 4.493873 16 17 18 19 20 16 H 0.000000 17 H 2.358671 0.000000 18 H 2.929505 1.639797 0.000000 19 H 2.662654 4.363781 4.524886 0.000000 20 H 3.379660 3.778530 4.233470 5.925079 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314854 1.109286 0.052007 2 6 0 -3.271710 -0.796404 -0.061401 3 6 0 0.113255 0.449374 -0.677769 4 6 0 -1.326404 0.238471 -0.339966 5 6 0 1.112137 -0.334911 0.198928 6 6 0 2.541449 0.052746 -0.187908 7 7 0 0.875503 -0.078780 1.622340 8 7 0 -1.964139 -0.989119 -0.415591 9 7 0 -3.520099 0.461663 0.222511 10 8 0 3.368923 -1.021399 -0.228261 11 8 0 2.931371 1.186638 -0.368144 12 1 0 -2.222171 2.174630 0.218374 13 1 0 -3.986954 -1.607974 -0.032704 14 1 0 0.311068 0.192088 -1.728835 15 1 0 0.342516 1.516451 -0.585209 16 1 0 0.996399 -1.412155 0.037214 17 1 0 1.528304 -0.614487 2.192239 18 1 0 1.037712 0.906905 1.826697 19 1 0 -1.534507 -1.872029 -0.650359 20 1 0 4.263194 -0.673066 -0.414336 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1042040 0.5194140 0.5004926 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5068483316 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753026875 A.U. after 12 cycles Convg = 0.5760D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000580712 RMS 0.000121969 Step number 17 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.94D+00 RLast= 1.61D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.02949 0.00003 0.00177 0.00619 0.01150 Eigenvalues --- 0.01770 0.02254 0.02435 0.02624 0.03299 Eigenvalues --- 0.03920 0.03974 0.04228 0.04830 0.05284 Eigenvalues --- 0.05410 0.05691 0.06572 0.09971 0.11709 Eigenvalues --- 0.14707 0.15275 0.15773 0.15953 0.15985 Eigenvalues --- 0.16105 0.16578 0.18431 0.21213 0.22976 Eigenvalues --- 0.23576 0.24159 0.24578 0.27297 0.28448 Eigenvalues --- 0.33504 0.34408 0.34484 0.34719 0.35600 Eigenvalues --- 0.35935 0.43640 0.43989 0.44044 0.44138 Eigenvalues --- 0.45441 0.49113 0.50297 0.53696 0.55019 Eigenvalues --- 0.55493 0.58039 0.71871 1.010231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.029491 Eigenvector: 1 R1 -0.02252 R2 0.02652 R3 0.00775 R4 0.02901 R5 -0.02476 R6 0.01573 R7 0.02419 R8 -0.05682 R9 0.00269 R10 -0.01315 R11 0.04546 R12 -0.01532 R13 0.08764 R14 -0.02987 R15 0.00059 R16 0.00666 R17 0.01462 R18 -0.00333 R19 -0.00602 R20 0.09319 A1 -0.00481 A2 0.01985 A3 -0.01486 A4 -0.04198 A5 -0.02038 A6 0.06253 A7 0.00219 A8 -0.06030 A9 0.08606 A10 0.08982 A11 -0.07395 A12 -0.05023 A13 0.01391 A14 -0.01706 A15 0.00313 A16 0.09006 A17 -0.07683 A18 0.06840 A19 -0.22967 A20 0.10225 A21 0.04912 A22 -0.05731 A23 -0.00820 A24 0.05000 A25 0.02063 A26 -0.12711 A27 0.03613 A28 0.02460 A29 -0.02037 A30 -0.00786 A31 0.04076 A32 -0.00760 D1 0.02642 D2 0.02725 D3 -0.03150 D4 -0.03067 D5 -0.12515 D6 -0.07120 D7 -0.16658 D8 -0.25713 D9 -0.09758 D10 -0.18812 D11 0.17698 D12 0.10497 D13 -0.16126 D14 -0.16248 D15 -0.08784 D16 -0.08906 D17 -0.13173 D18 -0.13295 D19 0.08973 D20 -0.18892 D21 -0.13256 D22 0.09661 D23 -0.18204 D24 -0.12568 D25 0.14692 D26 -0.13174 D27 -0.07538 D28 0.07852 D29 0.16958 D30 0.07895 D31 0.17002 D32 -0.18613 D33 0.06207 D34 0.00099 D35 0.24918 D36 0.01012 D37 0.25831 D38 -0.01824 D39 -0.03900 D40 -0.11295 D41 -0.13372 D42 -0.08755 D43 -0.10831 D44 0.25681 D45 0.01300 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.78309 0.21691 Cosine: 0.987 > 0.500 Length: 0.927 GDIIS step was calculated using 2 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.04377403 RMS(Int)= 0.00064988 Iteration 2 RMS(Cart)= 0.00120086 RMS(Int)= 0.00002208 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00002207 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59725 0.00004 -0.00002 0.00073 0.00071 2.59796 R2 2.60556 -0.00042 -0.00002 -0.00152 -0.00155 2.60401 R3 2.04512 0.00011 0.00004 -0.00013 -0.00009 2.04504 R4 2.58577 0.00002 0.00010 -0.00130 -0.00119 2.58458 R5 2.48198 0.00010 -0.00005 0.00124 0.00119 2.48317 R6 2.04496 0.00003 0.00004 -0.00054 -0.00050 2.04446 R7 2.82273 0.00017 0.00007 -0.00037 -0.00030 2.82243 R8 2.91623 0.00011 -0.00037 0.00451 0.00414 2.92037 R9 2.07876 0.00002 -0.00005 0.00001 -0.00005 2.07871 R10 2.06990 0.00001 -0.00002 0.00048 0.00046 2.07036 R11 2.61807 -0.00026 0.00004 -0.00189 -0.00184 2.61624 R12 2.89249 -0.00026 -0.00011 0.00068 0.00057 2.89306 R13 2.76940 -0.00007 0.00042 -0.00628 -0.00586 2.76354 R14 2.07009 0.00007 0.00003 0.00133 0.00135 2.07145 R15 2.56344 0.00028 0.00020 -0.00057 -0.00037 2.56307 R16 2.29135 -0.00006 -0.00003 -0.00023 -0.00026 2.29109 R17 1.92522 -0.00005 0.00000 -0.00050 -0.00050 1.92472 R18 1.92683 -0.00005 -0.00001 -0.00009 -0.00010 1.92673 R19 1.90781 0.00011 -0.00000 0.00043 0.00042 1.90823 R20 1.84738 -0.00058 0.00013 -0.00433 -0.00420 1.84318 A1 1.94585 0.00003 0.00003 -0.00025 -0.00022 1.94563 A2 2.22176 -0.00008 -0.00000 -0.00097 -0.00097 2.22080 A3 2.11556 0.00005 -0.00003 0.00121 0.00119 2.11675 A4 1.95151 -0.00011 -0.00004 0.00026 0.00024 1.95174 A5 2.13275 0.00010 -0.00007 0.00176 0.00168 2.13443 A6 2.19893 0.00001 0.00010 -0.00201 -0.00192 2.19701 A7 2.00823 -0.00017 0.00004 -0.00303 -0.00300 2.00524 A8 1.93518 0.00005 0.00004 0.00205 0.00209 1.93727 A9 1.89670 0.00006 0.00007 -0.00276 -0.00268 1.89402 A10 1.88342 0.00009 0.00015 -0.00130 -0.00115 1.88226 A11 1.88769 -0.00002 -0.00003 0.00207 0.00203 1.88973 A12 1.84518 0.00001 -0.00031 0.00358 0.00327 1.84845 A13 2.30257 -0.00011 -0.00010 0.00033 0.00022 2.30279 A14 1.81927 0.00002 -0.00003 0.00049 0.00047 1.81975 A15 2.16087 0.00009 0.00014 -0.00075 -0.00062 2.16024 A16 1.90937 -0.00006 0.00077 -0.00887 -0.00813 1.90124 A17 1.93740 -0.00027 0.00003 -0.00103 -0.00097 1.93643 A18 1.92572 0.00008 0.00034 -0.00591 -0.00561 1.92011 A19 1.93049 0.00029 -0.00075 0.01651 0.01576 1.94625 A20 1.88642 -0.00008 -0.00006 -0.00346 -0.00360 1.88282 A21 1.87360 0.00006 -0.00036 0.00294 0.00257 1.87616 A22 1.95691 0.00011 -0.00077 0.00632 0.00548 1.96239 A23 2.18303 0.00004 0.00072 -0.00316 -0.00251 2.18052 A24 2.14112 -0.00015 -0.00004 -0.00174 -0.00185 2.13927 A25 1.92619 0.00007 -0.00004 -0.00009 -0.00013 1.92606 A26 1.91552 -0.00024 0.00014 -0.00145 -0.00131 1.91421 A27 1.86949 0.00005 0.00023 -0.00284 -0.00261 1.86688 A28 1.87649 0.00001 0.00000 -0.00003 -0.00006 1.87643 A29 2.20189 0.00007 -0.00005 0.00149 0.00135 2.20324 A30 2.20398 -0.00009 -0.00003 -0.00055 -0.00066 2.20332 A31 1.83161 0.00005 0.00003 -0.00046 -0.00043 1.83118 A32 1.85618 -0.00020 -0.00004 -0.00096 -0.00101 1.85517 D1 3.11319 0.00004 0.00036 -0.00133 -0.00096 3.11223 D2 0.00478 0.00002 0.00027 -0.00375 -0.00348 0.00130 D3 -0.02488 0.00002 0.00037 -0.00042 -0.00005 -0.02493 D4 -3.13329 0.00001 0.00028 -0.00285 -0.00257 -3.13587 D5 0.00113 -0.00002 -0.00022 0.00370 0.00348 0.00460 D6 3.13944 -0.00000 -0.00023 0.00286 0.00262 -3.14112 D7 0.01013 0.00001 0.00008 -0.00014 -0.00005 0.01008 D8 3.10992 0.00000 -0.00167 0.02271 0.02106 3.13098 D9 -3.13398 0.00001 -0.00021 0.00264 0.00242 -3.13157 D10 -0.03420 0.00000 -0.00196 0.02548 0.02353 -0.01066 D11 -0.00690 0.00001 0.00008 -0.00212 -0.00204 -0.00894 D12 3.13733 0.00000 0.00039 -0.00502 -0.00462 3.13271 D13 2.10379 -0.00007 -0.00133 0.00420 0.00288 2.10667 D14 -1.07651 -0.00006 -0.00122 0.00706 0.00584 -1.07067 D15 -2.03608 -0.00004 -0.00106 0.00181 0.00075 -2.03533 D16 1.06680 -0.00003 -0.00095 0.00466 0.00371 1.07052 D17 -0.01523 0.00002 -0.00137 0.00566 0.00429 -0.01094 D18 3.08765 0.00004 -0.00126 0.00852 0.00725 3.09490 D19 -3.06981 -0.00011 0.00114 -0.05025 -0.04909 -3.11890 D20 -0.93458 0.00003 0.00075 -0.03617 -0.03542 -0.97000 D21 1.14024 -0.00002 0.00053 -0.03696 -0.03644 1.10381 D22 1.04261 -0.00012 0.00094 -0.04975 -0.04880 0.99381 D23 -3.10534 0.00002 0.00054 -0.03567 -0.03514 -3.14048 D24 -1.03052 -0.00003 0.00032 -0.03646 -0.03615 -1.06667 D25 -0.94591 -0.00016 0.00124 -0.05430 -0.05304 -0.99895 D26 1.18933 -0.00002 0.00085 -0.04022 -0.03938 1.14995 D27 -3.01904 -0.00007 0.00063 -0.04101 -0.04039 -3.05943 D28 -0.00865 -0.00002 -0.00021 0.00233 0.00212 -0.00653 D29 -3.10837 -0.00002 0.00154 -0.02062 -0.01906 -3.12743 D30 -3.12053 -0.00003 -0.00029 0.00013 -0.00016 -3.12069 D31 0.06293 -0.00003 0.00146 -0.02281 -0.02134 0.04160 D32 -2.41877 0.00003 -0.01487 0.08954 0.07465 -2.34412 D33 0.79159 -0.00006 -0.01352 0.06669 0.05315 0.84474 D34 1.72506 0.00023 -0.01493 0.08592 0.07100 1.79605 D35 -1.34777 0.00014 -0.01358 0.06307 0.04950 -1.29827 D36 -0.32141 0.00004 -0.01404 0.07516 0.06113 -0.26028 D37 2.88895 -0.00005 -0.01269 0.05231 0.03963 2.92858 D38 3.12299 0.00007 0.00169 0.00134 0.00302 3.12601 D39 -1.10376 0.00003 0.00204 -0.00308 -0.00105 -1.10481 D40 -1.03727 0.00000 0.00218 0.00066 0.00284 -1.03444 D41 1.01916 -0.00003 0.00253 -0.00375 -0.00123 1.01793 D42 1.01707 0.00010 0.00149 0.00732 0.00883 1.02590 D43 3.07350 0.00006 0.00184 0.00290 0.00476 3.07826 D44 -3.06858 -0.00013 0.00188 -0.02929 -0.02742 -3.09600 D45 0.00616 -0.00004 0.00061 -0.00716 -0.00655 -0.00039 Item Value Threshold Converged? Maximum Force 0.000581 0.002500 YES RMS Force 0.000122 0.001667 YES Maximum Displacement 0.185174 0.010000 NO RMS Displacement 0.043754 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134916 0.000000 3 C 2.620200 3.657574 0.000000 4 C 1.374781 2.219642 1.493565 0.000000 5 C 3.722358 4.410515 1.545392 2.561638 0.000000 6 C 4.985619 5.862910 2.503461 3.871494 1.530941 7 N 3.761255 4.557427 2.478494 2.980288 1.462402 8 N 2.178219 1.367701 2.538975 1.384453 3.198692 9 N 1.377982 1.314036 3.742549 2.275087 4.698702 10 O 6.065088 6.599908 3.573680 4.832892 2.401743 11 O 5.296294 6.528315 2.937683 4.377539 2.437096 12 H 1.082187 3.163301 3.038290 2.204972 4.174609 13 H 3.190446 1.081881 4.631254 3.251879 5.254283 14 H 3.304269 4.074441 1.100005 2.148990 2.154104 15 H 2.760461 4.319514 1.095587 2.114362 2.156455 16 H 4.138369 4.278141 2.179307 2.852787 1.096164 17 H 4.733495 5.324861 3.371056 3.920003 2.052363 18 H 3.831194 5.045791 2.705702 3.301149 2.045050 19 H 3.160979 2.126751 2.844254 2.142275 3.173029 20 H 6.822233 7.495375 4.275500 5.632401 3.229331 6 7 8 9 10 6 C 0.000000 7 N 2.474743 0.000000 8 N 4.609007 3.633977 0.000000 9 N 6.091302 4.665192 2.221193 0.000000 10 O 1.356316 3.296371 5.279915 7.037467 0.000000 11 O 1.212394 3.120360 5.356083 6.544653 2.253885 12 H 5.251932 4.082598 3.236540 2.149083 6.461913 13 H 6.719312 5.385566 2.149920 2.136245 7.325872 14 H 2.683259 3.406969 2.882139 4.308683 3.544875 15 H 2.690731 2.757410 3.407388 4.081528 3.970715 16 H 2.139084 2.074625 2.992511 4.862570 2.412687 17 H 2.684338 1.018517 4.391356 5.541144 3.144935 18 H 2.667824 1.019579 4.231740 4.895449 3.712530 19 H 4.498652 3.799675 1.009794 3.186906 4.919568 20 H 1.879693 4.048335 6.174675 7.869077 0.975368 11 12 13 14 15 11 O 0.000000 12 H 5.325789 0.000000 13 H 7.472200 4.180763 0.000000 14 H 3.098923 3.760501 4.961034 0.000000 15 H 2.654733 2.763542 5.364667 1.752423 0.000000 16 H 3.265810 4.802757 4.950521 2.492461 3.066755 17 H 3.415749 5.075209 6.050722 4.182468 3.682561 18 H 2.901572 3.873441 5.962515 3.686849 2.560526 19 H 5.404514 4.195243 2.544599 2.967316 3.871161 20 H 2.284256 7.123595 8.252118 4.168974 4.498244 16 17 18 19 20 16 H 0.000000 17 H 2.361405 0.000000 18 H 2.928701 1.637959 0.000000 19 H 2.636744 4.393011 4.560952 0.000000 20 H 3.371338 3.856225 4.292488 5.842379 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326469 1.104017 -0.045130 2 6 0 -3.260574 -0.815434 -0.013170 3 6 0 0.117733 0.412969 -0.688381 4 6 0 -1.324052 0.214842 -0.352620 5 6 0 1.110122 -0.292670 0.263185 6 6 0 2.539156 0.025727 -0.184324 7 7 0 0.880368 0.109607 1.650271 8 7 0 -1.946849 -1.021462 -0.332989 9 7 0 -3.526860 0.459496 0.160999 10 8 0 3.331331 -1.074937 -0.208679 11 8 0 2.954758 1.134863 -0.443148 12 1 0 -2.245504 2.180194 0.034967 13 1 0 -3.967968 -1.629023 0.077016 14 1 0 0.334075 0.074551 -1.712433 15 1 0 0.333723 1.486972 -0.675102 16 1 0 0.974493 -1.379026 0.208334 17 1 0 1.529069 -0.371565 2.270784 18 1 0 1.057192 1.108593 1.751772 19 1 0 -1.507102 -1.914210 -0.504185 20 1 0 4.221197 -0.766086 -0.461848 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0653563 0.5201863 0.5016827 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4192459550 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753054024 A.U. after 13 cycles Convg = 0.3634D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001508479 RMS 0.000291468 Step number 18 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.21D-01 RLast= 2.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- -0.00371 0.00031 0.00554 0.00791 0.01334 Eigenvalues --- 0.01769 0.02266 0.02460 0.02896 0.03518 Eigenvalues --- 0.03694 0.03954 0.04466 0.04609 0.05254 Eigenvalues --- 0.05442 0.05539 0.06339 0.09333 0.10462 Eigenvalues --- 0.14096 0.15212 0.15932 0.15970 0.15995 Eigenvalues --- 0.16132 0.16367 0.17972 0.21131 0.22713 Eigenvalues --- 0.23543 0.23858 0.24807 0.27302 0.28139 Eigenvalues --- 0.33386 0.34269 0.34485 0.34581 0.34776 Eigenvalues --- 0.35877 0.43326 0.43951 0.44080 0.44138 Eigenvalues --- 0.44844 0.47869 0.50350 0.53416 0.53814 Eigenvalues --- 0.55079 0.57977 0.66186 1.010721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.003708 Eigenvector: 1 R1 0.01255 R2 -0.01812 R3 -0.00522 R4 -0.01903 R5 0.01451 R6 -0.01027 R7 -0.00873 R8 0.01895 R9 0.00265 R10 -0.00111 R11 -0.02506 R12 -0.01471 R13 -0.03014 R14 0.00799 R15 0.02164 R16 -0.00488 R17 -0.00552 R18 0.00531 R19 0.00181 R20 -0.06360 A1 0.00044 A2 -0.01531 A3 0.01473 A4 0.00975 A5 0.02211 A6 -0.03187 A7 0.01360 A8 0.02723 A9 -0.02084 A10 -0.05919 A11 0.02688 A12 0.01306 A13 -0.01537 A14 0.00368 A15 0.01206 A16 -0.03586 A17 0.05406 A18 -0.03107 A19 0.05935 A20 -0.01747 A21 -0.03164 A22 -0.00054 A23 0.03494 A24 -0.03393 A25 0.00223 A26 0.10965 A27 0.00482 A28 -0.00200 A29 -0.00065 A30 0.00310 A31 -0.01260 A32 -0.01101 D1 -0.00384 D2 -0.01797 D3 0.03066 D4 0.01653 D5 0.05636 D6 0.02415 D7 0.06539 D8 0.08824 D9 0.03521 D10 0.05806 D11 -0.07380 D12 -0.04232 D13 0.03537 D14 0.05160 D15 -0.01170 D16 0.00452 D17 0.00703 D18 0.02325 D19 0.23864 D20 0.32450 D21 0.29931 D22 0.23965 D23 0.32551 D24 0.30032 D25 0.24092 D26 0.32678 D27 0.30159 D28 -0.02653 D29 -0.04933 D30 -0.03858 D31 -0.06137 D32 -0.07059 D33 -0.08066 D34 -0.15338 D35 -0.16345 D36 -0.13808 D37 -0.14815 D38 0.02847 D39 0.10210 D40 0.06148 D41 0.13510 D42 0.05447 D43 0.12809 D44 -0.01221 D45 -0.00030 Cosine: 0.348 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.03420332 RMS(Int)= 0.00081335 Iteration 2 RMS(Cart)= 0.00090009 RMS(Int)= 0.00004861 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004860 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59796 -0.00018 0.00000 -0.00328 -0.00328 2.59468 R2 2.60401 0.00016 0.00000 0.00461 0.00460 2.60861 R3 2.04504 0.00015 0.00000 0.00131 0.00131 2.04635 R4 2.58458 0.00044 0.00000 0.00491 0.00490 2.58948 R5 2.48317 -0.00030 0.00000 -0.00378 -0.00379 2.47938 R6 2.04446 0.00020 0.00000 0.00263 0.00263 2.04709 R7 2.82243 0.00032 0.00000 0.00236 0.00236 2.82479 R8 2.92037 -0.00031 0.00000 -0.00485 -0.00485 2.91552 R9 2.07871 0.00001 0.00000 -0.00015 -0.00015 2.07856 R10 2.07036 -0.00016 0.00000 0.00006 0.00006 2.07042 R11 2.61624 0.00053 0.00000 0.00649 0.00649 2.62273 R12 2.89306 -0.00037 0.00000 0.00257 0.00257 2.89563 R13 2.76354 0.00077 0.00000 0.00896 0.00896 2.77250 R14 2.07145 -0.00029 0.00000 -0.00311 -0.00311 2.06834 R15 2.56307 0.00025 0.00000 -0.00503 -0.00503 2.55804 R16 2.29109 0.00035 0.00000 0.00138 0.00138 2.29247 R17 1.92472 0.00024 0.00000 0.00162 0.00162 1.92634 R18 1.92673 0.00011 0.00000 -0.00124 -0.00124 1.92548 R19 1.90823 -0.00008 0.00000 -0.00057 -0.00057 1.90766 R20 1.84318 0.00151 0.00000 0.01657 0.01657 1.85975 A1 1.94563 0.00009 0.00000 -0.00004 -0.00007 1.94556 A2 2.22080 -0.00002 0.00000 0.00381 0.00381 2.22460 A3 2.11675 -0.00007 0.00000 -0.00373 -0.00374 2.11301 A4 1.95174 -0.00033 0.00000 -0.00269 -0.00273 1.94902 A5 2.13443 0.00003 0.00000 -0.00555 -0.00555 2.12889 A6 2.19701 0.00030 0.00000 0.00824 0.00825 2.20526 A7 2.00524 -0.00009 0.00000 -0.00205 -0.00206 2.00318 A8 1.93727 -0.00022 0.00000 -0.00774 -0.00775 1.92953 A9 1.89402 0.00037 0.00000 0.00639 0.00637 1.90040 A10 1.88226 0.00038 0.00000 0.01464 0.01466 1.89693 A11 1.88973 -0.00034 0.00000 -0.00865 -0.00864 1.88109 A12 1.84845 -0.00012 0.00000 -0.00288 -0.00284 1.84561 A13 2.30279 -0.00001 0.00000 0.00344 0.00344 2.30623 A14 1.81975 -0.00023 0.00000 -0.00110 -0.00111 1.81863 A15 2.16024 0.00025 0.00000 -0.00244 -0.00244 2.15780 A16 1.90124 0.00051 0.00000 0.00957 0.00930 1.91054 A17 1.93643 -0.00020 0.00000 -0.01363 -0.01365 1.92278 A18 1.92011 -0.00006 0.00000 0.00930 0.00924 1.92936 A19 1.94625 -0.00062 0.00000 -0.02028 -0.02028 1.92597 A20 1.88282 0.00016 0.00000 0.00700 0.00694 1.88975 A21 1.87616 0.00022 0.00000 0.00885 0.00894 1.88510 A22 1.96239 -0.00046 0.00000 0.00106 0.00105 1.96344 A23 2.18052 -0.00005 0.00000 -0.01062 -0.01064 2.16988 A24 2.13927 0.00049 0.00000 0.00916 0.00914 2.14841 A25 1.92606 0.00028 0.00000 0.00067 0.00060 1.92666 A26 1.91421 -0.00024 0.00000 -0.02704 -0.02711 1.88710 A27 1.86688 0.00004 0.00000 -0.00013 -0.00027 1.86661 A28 1.87643 0.00015 0.00000 0.00067 0.00063 1.87706 A29 2.20324 -0.00010 0.00000 -0.00008 -0.00009 2.20315 A30 2.20332 -0.00004 0.00000 -0.00083 -0.00085 2.20247 A31 1.83118 0.00033 0.00000 0.00333 0.00328 1.83446 A32 1.85517 -0.00004 0.00000 0.00261 0.00261 1.85779 D1 3.11223 0.00014 0.00000 0.00194 0.00192 3.11415 D2 0.00130 0.00014 0.00000 0.00593 0.00592 0.00721 D3 -0.02493 -0.00002 0.00000 -0.00689 -0.00692 -0.03185 D4 -3.13587 -0.00002 0.00000 -0.00290 -0.00292 -3.13879 D5 0.00460 -0.00025 0.00000 -0.01456 -0.01459 -0.00998 D6 -3.14112 -0.00010 0.00000 -0.00631 -0.00637 3.13569 D7 0.01008 -0.00019 0.00000 -0.01467 -0.01465 -0.00457 D8 3.13098 -0.00019 0.00000 -0.02661 -0.02661 3.10437 D9 -3.13157 -0.00006 0.00000 -0.00792 -0.00794 -3.13951 D10 -0.01066 -0.00006 0.00000 -0.01987 -0.01990 -0.03056 D11 -0.00894 0.00027 0.00000 0.01769 0.01768 0.00874 D12 3.13271 0.00014 0.00000 0.01066 0.01062 -3.13986 D13 2.10667 -0.00024 0.00000 -0.00496 -0.00497 2.10170 D14 -1.07067 -0.00024 0.00000 -0.00957 -0.00957 -1.08024 D15 -2.03533 0.00003 0.00000 0.00687 0.00687 -2.02846 D16 1.07052 0.00003 0.00000 0.00227 0.00227 1.07279 D17 -0.01094 -0.00002 0.00000 0.00283 0.00283 -0.00811 D18 3.09490 -0.00002 0.00000 -0.00177 -0.00177 3.09314 D19 -3.11890 0.00029 0.00000 -0.00637 -0.00633 -3.12523 D20 -0.97000 -0.00027 0.00000 -0.03435 -0.03436 -1.00437 D21 1.10381 -0.00016 0.00000 -0.02598 -0.02602 1.07779 D22 0.99381 0.00034 0.00000 -0.00624 -0.00620 0.98761 D23 -3.14048 -0.00023 0.00000 -0.03421 -0.03424 3.10847 D24 -1.06667 -0.00012 0.00000 -0.02585 -0.02590 -1.09256 D25 -0.99895 0.00045 0.00000 -0.00596 -0.00590 -1.00485 D26 1.14995 -0.00011 0.00000 -0.03394 -0.03393 1.11601 D27 -3.05943 -0.00000 0.00000 -0.02557 -0.02559 -3.08502 D28 -0.00653 0.00002 0.00000 0.00481 0.00480 -0.00173 D29 -3.12743 0.00002 0.00000 0.01674 0.01674 -3.11069 D30 -3.12069 0.00003 0.00000 0.00825 0.00823 -3.11246 D31 0.04160 0.00003 0.00000 0.02019 0.02017 0.06176 D32 -2.34412 -0.00027 0.00000 0.05969 0.05967 -2.28446 D33 0.84474 0.00015 0.00000 0.06892 0.06887 0.91361 D34 1.79605 0.00004 0.00000 0.08372 0.08374 1.87980 D35 -1.29827 0.00047 0.00000 0.09295 0.09294 -1.20533 D36 -0.26028 0.00003 0.00000 0.08024 0.08028 -0.17999 D37 2.92858 0.00045 0.00000 0.08947 0.08948 3.01807 D38 3.12601 -0.00012 0.00000 -0.00802 -0.00817 3.11783 D39 -1.10481 -0.00004 0.00000 -0.02415 -0.02422 -1.12903 D40 -1.03444 -0.00004 0.00000 -0.01935 -0.01926 -1.05370 D41 1.01793 0.00004 0.00000 -0.03548 -0.03531 0.98262 D42 1.02590 -0.00007 0.00000 -0.01691 -0.01695 1.00894 D43 3.07826 0.00001 0.00000 -0.03303 -0.03300 3.04526 D44 -3.09600 0.00034 0.00000 0.01029 0.01033 -3.08567 D45 -0.00039 -0.00009 0.00000 0.00070 0.00065 0.00026 Item Value Threshold Converged? Maximum Force 0.001508 0.002500 YES RMS Force 0.000291 0.001667 YES Maximum Displacement 0.161416 0.010000 NO RMS Displacement 0.034090 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137992 0.000000 3 C 2.621783 3.663098 0.000000 4 C 1.373046 2.225024 1.494816 0.000000 5 C 3.717830 4.415509 1.542825 2.558825 0.000000 6 C 4.992971 5.871093 2.510756 3.877115 1.532303 7 N 3.750922 4.587542 2.468518 2.981344 1.467146 8 N 2.178629 1.370295 2.541433 1.387889 3.200109 9 N 1.380418 1.312031 3.745299 2.275616 4.694671 10 O 6.052087 6.581035 3.554990 4.814174 2.401594 11 O 5.317510 6.551626 2.965603 4.399370 2.432286 12 H 1.082881 3.165184 3.044902 2.206020 4.172752 13 H 3.196387 1.083272 4.635185 3.257064 5.259683 14 H 3.297910 4.069431 1.099924 2.144483 2.162753 15 H 2.770690 4.331404 1.095619 2.120145 2.147777 16 H 4.124266 4.271259 2.182537 2.845209 1.094519 17 H 4.716336 5.343903 3.364439 3.915750 2.057610 18 H 3.854669 5.105903 2.683240 3.317909 2.029956 19 H 3.160625 2.128841 2.845276 2.144750 3.170975 20 H 6.826837 7.493009 4.275519 5.631571 3.238114 6 7 8 9 10 6 C 0.000000 7 N 2.462532 0.000000 8 N 4.612267 3.661631 0.000000 9 N 6.096646 4.667594 2.219667 0.000000 10 O 1.353657 3.325453 5.253559 7.019799 0.000000 11 O 1.213125 3.056976 5.376694 6.564454 2.257738 12 H 5.266273 4.057670 3.238704 2.149642 6.460286 13 H 6.724674 5.426567 2.150201 2.140055 7.301921 14 H 2.702416 3.408169 2.877486 4.303347 3.522907 15 H 2.694761 2.720724 3.414323 4.093254 3.956231 16 H 2.144233 2.084081 2.986148 4.845270 2.411503 17 H 2.677042 1.019373 4.409525 5.531929 3.198344 18 H 2.612701 1.018922 4.274275 4.938452 3.701482 19 H 4.495150 3.830412 1.009492 3.184916 4.882501 20 H 1.885500 4.068043 6.165681 7.868913 0.984138 11 12 13 14 15 11 O 0.000000 12 H 5.352418 0.000000 13 H 7.493061 4.185791 0.000000 14 H 3.154908 3.760693 4.952383 0.000000 15 H 2.678107 2.780087 5.375678 1.750502 0.000000 16 H 3.271390 4.791710 4.942852 2.519611 3.064024 17 H 3.347970 5.045743 6.080920 4.191628 3.653614 18 H 2.777508 3.882591 6.034060 3.658064 2.505423 19 H 5.420427 4.197022 2.542903 2.967872 3.874769 20 H 2.295777 7.139752 8.243603 4.170364 4.500531 16 17 18 19 20 16 H 0.000000 17 H 2.367541 0.000000 18 H 2.921080 1.637955 0.000000 19 H 2.630380 4.415330 4.595544 0.000000 20 H 3.381512 3.892427 4.267373 5.822778 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.327548 -1.092454 -0.148785 2 6 0 3.267380 0.816463 0.060393 3 6 0 -0.117155 -0.342378 -0.727195 4 6 0 1.325269 -0.180423 -0.369903 5 6 0 -1.107041 0.261349 0.290621 6 6 0 -2.542683 0.007355 -0.180940 7 7 0 -0.893220 -0.330117 1.616126 8 7 0 1.949545 1.051499 -0.232486 9 7 0 3.527701 -0.467850 0.125179 10 8 0 -3.302865 1.127049 -0.152747 11 8 0 -2.979098 -1.082005 -0.488364 12 1 0 2.251251 -2.172475 -0.167888 13 1 0 3.972719 1.623356 0.218194 14 1 0 -0.320908 0.091792 -1.717051 15 1 0 -0.341911 -1.410745 -0.819165 16 1 0 -0.959669 1.342630 0.374798 17 1 0 -1.530523 0.082694 2.296239 18 1 0 -1.119615 -1.322030 1.560846 19 1 0 1.506414 1.955663 -0.304556 20 1 0 -4.210154 0.854575 -0.419414 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0632976 0.5204629 0.5006953 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.2795787166 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.752933604 A.U. after 16 cycles Convg = 0.5916D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.006163615 RMS 0.000924018 Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.59D-01 RLast= 2.32D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00006 0.00294 0.00564 0.00831 0.01560 Eigenvalues --- 0.01771 0.02280 0.02466 0.03230 0.03700 Eigenvalues --- 0.03924 0.04208 0.04540 0.04914 0.05247 Eigenvalues --- 0.05484 0.05816 0.06480 0.09855 0.12855 Eigenvalues --- 0.15172 0.15534 0.15956 0.15967 0.15995 Eigenvalues --- 0.16307 0.16708 0.17961 0.21129 0.22712 Eigenvalues --- 0.23574 0.23905 0.25169 0.27304 0.28633 Eigenvalues --- 0.33536 0.34332 0.34486 0.34781 0.35443 Eigenvalues --- 0.35888 0.43715 0.44055 0.44141 0.44184 Eigenvalues --- 0.45517 0.49251 0.50628 0.53710 0.54647 Eigenvalues --- 0.55137 0.58461 0.67812 1.011381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.901 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Iteration 1 RMS(Cart)= 0.06940319 RMS(Int)= 0.00369213 Iteration 2 RMS(Cart)= 0.00512493 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00001521 RMS(Int)= 0.00004118 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004118 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59468 0.00091 0.00000 0.00216 0.00216 2.59684 R2 2.60861 -0.00173 0.00000 -0.00348 -0.00350 2.60511 R3 2.04635 -0.00044 0.00000 -0.00098 -0.00098 2.04537 R4 2.58948 -0.00115 0.00000 -0.00368 -0.00367 2.58582 R5 2.47938 0.00093 0.00000 0.00291 0.00290 2.48228 R6 2.04709 -0.00078 0.00000 -0.00188 -0.00188 2.04521 R7 2.82479 -0.00036 0.00000 -0.00152 -0.00152 2.82327 R8 2.91552 0.00070 0.00000 0.00809 0.00809 2.92361 R9 2.07856 0.00015 0.00000 0.00094 0.00094 2.07950 R10 2.07042 -0.00006 0.00000 0.00010 0.00010 2.07052 R11 2.62273 -0.00208 0.00000 -0.00468 -0.00466 2.61807 R12 2.89563 -0.00107 0.00000 -0.00174 -0.00174 2.89389 R13 2.77250 -0.00018 0.00000 -0.00954 -0.00954 2.76297 R14 2.06834 0.00043 0.00000 0.00113 0.00113 2.06947 R15 2.55804 0.00106 0.00000 0.00104 0.00104 2.55908 R16 2.29247 -0.00057 0.00000 -0.00041 -0.00041 2.29207 R17 1.92634 -0.00030 0.00000 -0.00080 -0.00080 1.92553 R18 1.92548 0.00104 0.00000 0.00108 0.00108 1.92657 R19 1.90766 0.00022 0.00000 0.00053 0.00053 1.90820 R20 1.85975 -0.00616 0.00000 -0.01139 -0.01139 1.84836 A1 1.94556 0.00009 0.00000 -0.00028 -0.00030 1.94526 A2 2.22460 -0.00028 0.00000 -0.00260 -0.00260 2.22200 A3 2.11301 0.00019 0.00000 0.00290 0.00290 2.11592 A4 1.94902 0.00092 0.00000 0.00151 0.00152 1.95054 A5 2.12889 0.00009 0.00000 0.00424 0.00423 2.13311 A6 2.20526 -0.00101 0.00000 -0.00573 -0.00574 2.19952 A7 2.00318 0.00035 0.00000 -0.00075 -0.00075 2.00243 A8 1.92953 0.00052 0.00000 0.00369 0.00368 1.93321 A9 1.90040 -0.00059 0.00000 -0.00373 -0.00373 1.89667 A10 1.89693 -0.00091 0.00000 -0.00833 -0.00832 1.88860 A11 1.88109 0.00047 0.00000 0.00388 0.00388 1.88497 A12 1.84561 0.00015 0.00000 0.00587 0.00588 1.85149 A13 2.30623 -0.00033 0.00000 -0.00088 -0.00090 2.30533 A14 1.81863 0.00045 0.00000 0.00099 0.00101 1.81965 A15 2.15780 -0.00012 0.00000 -0.00004 -0.00005 2.15775 A16 1.91054 -0.00136 0.00000 -0.01637 -0.01646 1.89408 A17 1.92278 0.00067 0.00000 0.00366 0.00376 1.92654 A18 1.92936 0.00003 0.00000 -0.00939 -0.00946 1.91989 A19 1.92597 0.00109 0.00000 0.02077 0.02079 1.94676 A20 1.88975 0.00026 0.00000 -0.00033 -0.00055 1.88920 A21 1.88510 -0.00068 0.00000 0.00200 0.00197 1.88707 A22 1.96344 0.00048 0.00000 0.01052 0.01044 1.97388 A23 2.16988 0.00103 0.00000 -0.00434 -0.00442 2.16546 A24 2.14841 -0.00150 0.00000 -0.00502 -0.00510 2.14331 A25 1.92666 -0.00050 0.00000 0.00072 0.00071 1.92738 A26 1.88710 0.00297 0.00000 0.01111 0.01110 1.89820 A27 1.86661 -0.00089 0.00000 -0.00319 -0.00320 1.86340 A28 1.87706 -0.00046 0.00000 -0.00026 -0.00032 1.87674 A29 2.20315 0.00019 0.00000 0.00116 0.00103 2.20418 A30 2.20247 0.00027 0.00000 -0.00009 -0.00022 2.20225 A31 1.83446 -0.00099 0.00000 -0.00184 -0.00186 1.83259 A32 1.85779 -0.00038 0.00000 -0.00175 -0.00175 1.85604 D1 3.11415 -0.00021 0.00000 -0.00356 -0.00357 3.11059 D2 0.00721 -0.00016 0.00000 -0.00582 -0.00582 0.00139 D3 -0.03185 0.00013 0.00000 0.00087 0.00086 -0.03099 D4 -3.13879 0.00019 0.00000 -0.00138 -0.00140 -3.14019 D5 -0.00998 0.00068 0.00000 0.01047 0.01046 0.00048 D6 3.13569 0.00036 0.00000 0.00638 0.00636 -3.14113 D7 -0.00457 0.00087 0.00000 0.00776 0.00777 0.00319 D8 3.10437 0.00056 0.00000 0.03369 0.03370 3.13807 D9 -3.13951 0.00024 0.00000 0.00625 0.00625 -3.13326 D10 -0.03056 -0.00007 0.00000 0.03218 0.03218 0.00162 D11 0.00874 -0.00093 0.00000 -0.01098 -0.01099 -0.00225 D12 -3.13986 -0.00026 0.00000 -0.00935 -0.00935 3.13397 D13 2.10170 0.00024 0.00000 0.00878 0.00879 2.11049 D14 -1.08024 0.00018 0.00000 0.01142 0.01142 -1.06881 D15 -2.02846 -0.00030 0.00000 0.00007 0.00006 -2.02840 D16 1.07279 -0.00035 0.00000 0.00270 0.00270 1.07549 D17 -0.00811 -0.00017 0.00000 0.00705 0.00705 -0.00106 D18 3.09314 -0.00023 0.00000 0.00968 0.00969 3.10282 D19 -3.12523 -0.00032 0.00000 -0.01628 -0.01622 -3.14145 D20 -1.00437 0.00058 0.00000 0.00127 0.00127 -1.00309 D21 1.07779 0.00019 0.00000 0.00015 0.00011 1.07790 D22 0.98761 -0.00054 0.00000 -0.01403 -0.01399 0.97362 D23 3.10847 0.00036 0.00000 0.00352 0.00351 3.11198 D24 -1.09256 -0.00003 0.00000 0.00240 0.00235 -1.09022 D25 -1.00485 -0.00049 0.00000 -0.01870 -0.01865 -1.02349 D26 1.11601 0.00041 0.00000 -0.00115 -0.00115 1.11486 D27 -3.08502 0.00001 0.00000 -0.00227 -0.00231 -3.08733 D28 -0.00173 -0.00040 0.00000 -0.00093 -0.00093 -0.00266 D29 -3.11069 -0.00009 0.00000 -0.02687 -0.02686 -3.13755 D30 -3.11246 -0.00034 0.00000 -0.00291 -0.00292 -3.11538 D31 0.06176 -0.00003 0.00000 -0.02885 -0.02884 0.03292 D32 -2.28446 0.00062 0.00000 0.18860 0.18855 -2.09590 D33 0.91361 0.00049 0.00000 0.16626 0.16621 1.07981 D34 1.87980 -0.00003 0.00000 0.18139 0.18145 2.06124 D35 -1.20533 -0.00016 0.00000 0.15904 0.15910 -1.04623 D36 -0.17999 0.00001 0.00000 0.16729 0.16728 -0.01271 D37 3.01807 -0.00012 0.00000 0.14495 0.14494 -3.12018 D38 3.11783 -0.00002 0.00000 -0.01309 -0.01313 3.10470 D39 -1.12903 0.00035 0.00000 -0.01007 -0.01010 -1.13914 D40 -1.05370 -0.00058 0.00000 -0.01763 -0.01762 -1.07132 D41 0.98262 -0.00021 0.00000 -0.01461 -0.01459 0.96803 D42 1.00894 -0.00004 0.00000 -0.00505 -0.00504 1.00390 D43 3.04526 0.00033 0.00000 -0.00203 -0.00201 3.04325 D44 -3.08567 -0.00019 0.00000 -0.03127 -0.03126 -3.11693 D45 0.00026 0.00003 0.00000 -0.00922 -0.00922 -0.00897 Item Value Threshold Converged? Maximum Force 0.006164 0.002500 NO RMS Force 0.000924 0.001667 YES Maximum Displacement 0.369835 0.010000 NO RMS Displacement 0.069226 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136178 0.000000 3 C 2.621556 3.658645 0.000000 4 C 1.374187 2.221205 1.494013 0.000000 5 C 3.723600 4.409647 1.547107 2.561170 0.000000 6 C 4.989496 5.856296 2.498796 3.867687 1.531381 7 N 3.763046 4.579720 2.471222 2.984882 1.462098 8 N 2.178432 1.368355 2.538532 1.385423 3.194526 9 N 1.378567 1.313568 3.743331 2.274795 4.697838 10 O 6.005332 6.518207 3.472618 4.749128 2.409552 11 O 5.349704 6.572324 3.012380 4.433344 2.428468 12 H 1.082361 3.164220 3.041881 2.205227 4.178520 13 H 3.192497 1.082277 4.631668 3.253447 5.252042 14 H 3.300768 4.070289 1.100422 2.146795 2.160662 15 H 2.765872 4.324124 1.095672 2.116755 2.154468 16 H 4.123183 4.257693 2.179879 2.839833 1.095119 17 H 4.725363 5.327818 3.366935 3.915310 2.053310 18 H 3.877696 5.107643 2.699429 3.333399 2.033672 19 H 3.160923 2.127831 2.841686 2.142592 3.168282 20 H 6.773777 7.425232 4.192809 5.563016 3.237623 6 7 8 9 10 6 C 0.000000 7 N 2.475292 0.000000 8 N 4.596183 3.651859 0.000000 9 N 6.090806 4.676062 2.220450 0.000000 10 O 1.354207 3.428428 5.179692 6.972770 0.000000 11 O 1.212909 3.006710 5.401364 6.590952 2.254929 12 H 5.264089 4.074766 3.237244 2.149264 6.420983 13 H 6.709069 5.412771 2.150079 2.137513 7.239874 14 H 2.673289 3.405310 2.879442 4.304265 3.355972 15 H 2.691995 2.728064 3.409395 4.086833 3.894134 16 H 2.143461 2.081594 2.972291 4.841738 2.414226 17 H 2.702317 1.018948 4.392095 5.535581 3.370395 18 H 2.633392 1.019494 4.275331 4.955684 3.806595 19 H 4.478503 3.825899 1.009774 3.186470 4.800395 20 H 1.880426 4.155751 6.089345 7.815209 0.978108 11 12 13 14 15 11 O 0.000000 12 H 5.382861 0.000000 13 H 7.510993 4.182543 0.000000 14 H 3.227052 3.759872 4.955966 0.000000 15 H 2.735055 2.771829 5.368858 1.754830 0.000000 16 H 3.271406 4.791445 4.927954 2.507953 3.065163 17 H 3.281916 5.062525 6.056526 4.186911 3.664174 18 H 2.725363 3.911639 6.028873 3.670993 2.528147 19 H 5.444565 4.195693 2.545064 2.961823 3.870199 20 H 2.287976 7.093081 8.176545 4.008272 4.434022 16 17 18 19 20 16 H 0.000000 17 H 2.363537 0.000000 18 H 2.924758 1.636128 0.000000 19 H 2.619590 4.402948 4.600064 0.000000 20 H 3.377890 4.047276 4.362592 5.739652 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.325159 -1.060335 -0.323939 2 6 0 3.256723 0.798819 0.164928 3 6 0 -0.129124 -0.243062 -0.749519 4 6 0 1.316721 -0.129224 -0.390846 5 6 0 -1.108657 0.206953 0.360230 6 6 0 -2.540360 0.031916 -0.154278 7 7 0 -0.880089 -0.560923 1.583281 8 7 0 1.936673 1.068561 -0.074039 9 7 0 3.526479 -0.478662 0.020927 10 8 0 -3.240462 1.190792 -0.181442 11 8 0 -3.022419 -1.034613 -0.472526 12 1 0 2.248862 -2.124384 -0.506928 13 1 0 3.962475 1.571083 0.442137 14 1 0 -0.351930 0.334048 -1.659590 15 1 0 -0.349150 -1.288727 -0.991741 16 1 0 -0.953857 1.266579 0.589387 17 1 0 -1.501110 -0.241323 2.325201 18 1 0 -1.112543 -1.537517 1.405521 19 1 0 1.492927 1.974161 -0.022847 20 1 0 -4.136842 0.963420 -0.500033 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0214398 0.5234000 0.5024876 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5050182651 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753323793 A.U. after 13 cycles Convg = 0.7455D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000936959 RMS 0.000258837 Step number 20 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 4.24D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00002 0.00295 0.00570 0.00796 0.01630 Eigenvalues --- 0.01770 0.02283 0.02469 0.03235 0.03683 Eigenvalues --- 0.03968 0.04143 0.04556 0.05012 0.05318 Eigenvalues --- 0.05528 0.06132 0.06431 0.09888 0.13468 Eigenvalues --- 0.15088 0.15559 0.15930 0.15980 0.16136 Eigenvalues --- 0.16314 0.16737 0.17914 0.21412 0.22710 Eigenvalues --- 0.23572 0.23825 0.25215 0.27363 0.29768 Eigenvalues --- 0.33765 0.34334 0.34486 0.34781 0.35629 Eigenvalues --- 0.36092 0.43780 0.44069 0.44122 0.44153 Eigenvalues --- 0.45899 0.50188 0.51722 0.53705 0.55064 Eigenvalues --- 0.56947 0.59743 0.74025 1.014541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.27451 -0.27451 Cosine: 0.993 > 0.500 Length: 1.159 GDIIS step was calculated using 2 of the last 20 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.07827914 RMS(Int)= 0.02198115 Iteration 2 RMS(Cart)= 0.03434051 RMS(Int)= 0.00109814 Iteration 3 RMS(Cart)= 0.00148428 RMS(Int)= 0.00009505 Iteration 4 RMS(Cart)= 0.00000218 RMS(Int)= 0.00009504 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59684 0.00020 0.00054 0.00135 0.00188 2.59871 R2 2.60511 -0.00041 -0.00088 -0.00253 -0.00346 2.60166 R3 2.04537 -0.00002 -0.00025 -0.00069 -0.00094 2.04443 R4 2.58582 0.00005 -0.00092 -0.00263 -0.00351 2.58230 R5 2.48228 -0.00003 0.00073 0.00187 0.00259 2.48488 R6 2.04521 -0.00010 -0.00047 -0.00132 -0.00179 2.04341 R7 2.82327 0.00007 -0.00038 -0.00088 -0.00126 2.82201 R8 2.92361 0.00038 0.00204 0.01003 0.01207 2.93568 R9 2.07950 -0.00004 0.00024 0.00085 0.00109 2.08058 R10 2.07052 -0.00003 0.00003 0.00024 0.00027 2.07079 R11 2.61807 -0.00024 -0.00117 -0.00297 -0.00411 2.61396 R12 2.89389 -0.00057 -0.00044 -0.00144 -0.00188 2.89201 R13 2.76297 -0.00011 -0.00240 -0.01051 -0.01291 2.75005 R14 2.06947 0.00010 0.00029 0.00052 0.00080 2.07028 R15 2.55908 0.00048 0.00026 0.00085 0.00111 2.56019 R16 2.29207 -0.00009 -0.00010 -0.00058 -0.00068 2.29138 R17 1.92553 -0.00010 -0.00020 -0.00071 -0.00091 1.92463 R18 1.92657 0.00037 0.00027 0.00098 0.00126 1.92782 R19 1.90820 -0.00004 0.00013 0.00028 0.00042 1.90861 R20 1.84836 -0.00086 -0.00287 -0.00821 -0.01108 1.83728 A1 1.94526 0.00012 -0.00007 -0.00044 -0.00053 1.94473 A2 2.22200 -0.00009 -0.00065 -0.00163 -0.00228 2.21973 A3 2.11592 -0.00003 0.00073 0.00207 0.00281 2.11872 A4 1.95054 0.00016 0.00038 0.00063 0.00107 1.95161 A5 2.13311 -0.00002 0.00107 0.00312 0.00415 2.13727 A6 2.19952 -0.00013 -0.00145 -0.00375 -0.00523 2.19429 A7 2.00243 0.00039 -0.00019 0.00040 0.00020 2.00264 A8 1.93321 -0.00002 0.00093 0.00213 0.00305 1.93626 A9 1.89667 -0.00016 -0.00094 -0.00323 -0.00417 1.89250 A10 1.88860 -0.00012 -0.00210 -0.00405 -0.00615 1.88246 A11 1.88497 -0.00010 0.00098 0.00063 0.00161 1.88658 A12 1.85149 -0.00001 0.00148 0.00449 0.00598 1.85747 A13 2.30533 -0.00028 -0.00023 -0.00037 -0.00062 2.30471 A14 1.81965 -0.00002 0.00025 0.00065 0.00096 1.82060 A15 2.15775 0.00030 -0.00001 -0.00024 -0.00028 2.15747 A16 1.89408 -0.00040 -0.00415 -0.01916 -0.02342 1.87066 A17 1.92654 0.00026 0.00095 0.00117 0.00233 1.92887 A18 1.91989 -0.00006 -0.00238 -0.01001 -0.01252 1.90737 A19 1.94676 0.00024 0.00524 0.02157 0.02679 1.97355 A20 1.88920 0.00014 -0.00014 0.00056 -0.00008 1.88912 A21 1.88707 -0.00019 0.00050 0.00571 0.00609 1.89316 A22 1.97388 -0.00088 0.00263 0.00897 0.01131 1.98519 A23 2.16546 0.00085 -0.00111 -0.00573 -0.00713 2.15833 A24 2.14331 0.00004 -0.00128 -0.00211 -0.00368 2.13963 A25 1.92738 -0.00035 0.00018 -0.00186 -0.00168 1.92569 A26 1.89820 0.00094 0.00280 0.00476 0.00755 1.90576 A27 1.86340 -0.00032 -0.00081 -0.00613 -0.00694 1.85647 A28 1.87674 -0.00013 -0.00008 -0.00003 -0.00022 1.87652 A29 2.20418 -0.00009 0.00026 -0.00003 -0.00004 2.20414 A30 2.20225 0.00022 -0.00006 0.00024 -0.00008 2.20217 A31 1.83259 -0.00013 -0.00047 -0.00081 -0.00131 1.83128 A32 1.85604 -0.00011 -0.00044 -0.00175 -0.00219 1.85385 D1 3.11059 0.00005 -0.00090 -0.00327 -0.00417 3.10642 D2 0.00139 0.00008 -0.00147 -0.00466 -0.00613 -0.00474 D3 -0.03099 0.00002 0.00022 -0.00261 -0.00240 -0.03339 D4 -3.14019 0.00005 -0.00035 -0.00400 -0.00436 3.13864 D5 0.00048 -0.00000 0.00264 0.00456 0.00719 0.00766 D6 -3.14113 0.00003 0.00160 0.00395 0.00553 -3.13560 D7 0.00319 0.00014 0.00196 -0.00023 0.00173 0.00492 D8 3.13807 -0.00002 0.00849 0.02733 0.03582 -3.10929 D9 -3.13326 0.00001 0.00157 0.00143 0.00301 -3.13025 D10 0.00162 -0.00014 0.00811 0.02899 0.03710 0.03872 D11 -0.00225 -0.00008 -0.00277 -0.00258 -0.00535 -0.00760 D12 3.13397 0.00004 -0.00236 -0.00429 -0.00665 3.12732 D13 2.11049 -0.00015 0.00221 -0.00679 -0.00457 2.10592 D14 -1.06881 -0.00019 0.00288 -0.00516 -0.00227 -1.07109 D15 -2.02840 -0.00004 0.00002 -0.01020 -0.01019 -2.03858 D16 1.07549 -0.00008 0.00068 -0.00857 -0.00789 1.06760 D17 -0.00106 -0.00016 0.00178 -0.00548 -0.00370 -0.00477 D18 3.10282 -0.00020 0.00244 -0.00385 -0.00140 3.10142 D19 -3.14145 -0.00003 -0.00409 -0.02190 -0.02590 3.11584 D20 -1.00309 0.00017 0.00032 -0.00693 -0.00660 -1.00970 D21 1.07790 0.00007 0.00003 -0.00544 -0.00551 1.07239 D22 0.97362 -0.00018 -0.00352 -0.02181 -0.02525 0.94838 D23 3.11198 0.00002 0.00088 -0.00684 -0.00595 3.10602 D24 -1.09022 -0.00008 0.00059 -0.00535 -0.00486 -1.09507 D25 -1.02349 -0.00005 -0.00470 -0.02532 -0.02993 -1.05342 D26 1.11486 0.00015 -0.00029 -0.01035 -0.01064 1.10423 D27 -3.08733 0.00005 -0.00058 -0.00886 -0.00954 -3.09687 D28 -0.00266 -0.00013 -0.00023 0.00293 0.00269 0.00003 D29 -3.13755 0.00003 -0.00677 -0.02459 -0.03135 3.11429 D30 -3.11538 -0.00009 -0.00073 0.00169 0.00095 -3.11443 D31 0.03292 0.00006 -0.00727 -0.02582 -0.03309 -0.00017 D32 -2.09590 0.00058 0.04750 0.26658 0.31396 -1.78194 D33 1.07981 0.00023 0.04187 0.23020 0.27198 1.35179 D34 2.06124 0.00037 0.04571 0.26422 0.31004 2.37129 D35 -1.04623 0.00001 0.04008 0.22784 0.26806 -0.77817 D36 -0.01271 0.00036 0.04214 0.24405 0.28616 0.27345 D37 -3.12018 0.00001 0.03651 0.20767 0.24418 -2.87600 D38 3.10470 0.00001 -0.00331 -0.02164 -0.02499 3.07971 D39 -1.13914 -0.00001 -0.00255 -0.02731 -0.02990 -1.16904 D40 -1.07132 -0.00015 -0.00444 -0.03071 -0.03516 -1.10648 D41 0.96803 -0.00018 -0.00368 -0.03638 -0.04007 0.92796 D42 1.00390 0.00004 -0.00127 -0.01365 -0.01486 0.98905 D43 3.04325 0.00002 -0.00051 -0.01932 -0.01977 3.02348 D44 -3.11693 -0.00026 -0.00788 -0.04406 -0.05197 3.11428 D45 -0.00897 0.00011 -0.00232 -0.00830 -0.01058 -0.01955 Item Value Threshold Converged? Maximum Force 0.000937 0.002500 YES RMS Force 0.000259 0.001667 YES Maximum Displacement 0.591531 0.010000 NO RMS Displacement 0.110300 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134708 0.000000 3 C 2.621478 3.654552 0.000000 4 C 1.375180 2.217773 1.493344 0.000000 5 C 3.727543 4.410861 1.553493 2.566198 0.000000 6 C 4.982109 5.841254 2.481928 3.855091 1.530388 7 N 3.770736 4.589450 2.473013 2.993015 1.455264 8 N 2.178306 1.366496 2.535848 1.383247 3.197508 9 N 1.376737 1.314941 3.741293 2.273692 4.701792 10 O 5.881692 6.400252 3.307143 4.612055 2.418095 11 O 5.429150 6.624942 3.107006 4.508572 2.422724 12 H 1.081864 3.163475 3.039426 2.204486 4.178176 13 H 3.189011 1.081327 4.628435 3.250223 5.253773 14 H 3.306253 4.067913 1.100997 2.148826 2.162056 15 H 2.760953 4.316844 1.095813 2.113218 2.161369 16 H 4.115299 4.245881 2.176623 2.832167 1.095543 17 H 4.725300 5.322238 3.367814 3.914539 2.045762 18 H 3.916776 5.142855 2.720564 3.367824 2.033370 19 H 3.160952 2.126283 2.838609 2.140725 3.180612 20 H 6.647871 7.305525 4.037156 5.428857 3.236884 6 7 8 9 10 6 C 0.000000 7 N 2.491131 0.000000 8 N 4.579206 3.660885 0.000000 9 N 6.082018 4.688217 2.220826 0.000000 10 O 1.354794 3.565994 5.051860 6.856564 0.000000 11 O 1.212548 2.928378 5.454322 6.657901 2.252884 12 H 5.256785 4.075581 3.235950 2.148859 6.297978 13 H 6.694581 5.422606 2.150009 2.135122 7.132679 14 H 2.634345 3.402376 2.877166 4.305576 3.063593 15 H 2.686879 2.728349 3.404403 4.080099 3.743374 16 H 2.142844 2.080433 2.962495 4.833205 2.446657 17 H 2.737414 1.018468 4.386545 5.536164 3.623435 18 H 2.645468 1.020159 4.305876 4.997499 3.918780 19 H 4.463517 3.850831 1.009994 3.186960 4.677290 20 H 1.875229 4.271869 5.963942 7.695434 0.972246 11 12 13 14 15 11 O 0.000000 12 H 5.468023 0.000000 13 H 7.555636 4.179561 0.000000 14 H 3.352557 3.765180 4.954577 0.000000 15 H 2.862408 2.764089 5.361943 1.759345 0.000000 16 H 3.256801 4.781107 4.917642 2.500105 3.064998 17 H 3.165681 5.060126 6.049150 4.181870 3.670781 18 H 2.639888 3.945063 6.061997 3.683927 2.549795 19 H 5.489836 4.194268 2.546677 2.947954 3.865800 20 H 2.281253 6.965575 8.066407 3.736998 4.284243 16 17 18 19 20 16 H 0.000000 17 H 2.355983 0.000000 18 H 2.926795 1.632049 0.000000 19 H 2.622716 4.414689 4.638272 0.000000 20 H 3.397987 4.275621 4.458165 5.619722 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311017 -0.947205 -0.598811 2 6 0 3.249428 0.725989 0.337559 3 6 0 -0.148771 -0.054734 -0.757187 4 6 0 1.302455 -0.032525 -0.405723 5 6 0 -1.113025 0.084569 0.452834 6 6 0 -2.539095 0.078209 -0.102476 7 7 0 -0.873115 -0.975249 1.420833 8 7 0 1.927172 1.042473 0.200477 9 7 0 3.518144 -0.468873 -0.141155 10 8 0 -3.104194 1.307740 -0.168683 11 8 0 -3.116339 -0.926079 -0.460901 12 1 0 2.227002 -1.928142 -1.047291 13 1 0 3.962449 1.397699 0.795460 14 1 0 -0.391763 0.742958 -1.476101 15 1 0 -0.368923 -1.002962 -1.260381 16 1 0 -0.940546 1.048632 0.943801 17 1 0 -1.465737 -0.847835 2.239271 18 1 0 -1.138449 -1.870706 1.010369 19 1 0 1.489833 1.912456 0.468714 20 1 0 -3.987066 1.180343 -0.555425 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9582936 0.5286623 0.5050876 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9481544059 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753851467 A.U. after 15 cycles Convg = 0.6154D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004354968 RMS 0.000752059 Step number 21 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.08D+00 RLast= 7.07D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00001 0.00267 0.00319 0.00619 0.01723 Eigenvalues --- 0.01773 0.02285 0.02461 0.02969 0.03397 Eigenvalues --- 0.03872 0.04070 0.04445 0.05010 0.05360 Eigenvalues --- 0.05587 0.05983 0.06544 0.09921 0.12528 Eigenvalues --- 0.13505 0.15209 0.15979 0.16013 0.16207 Eigenvalues --- 0.16343 0.16550 0.18078 0.21844 0.23099 Eigenvalues --- 0.23652 0.24692 0.25992 0.27296 0.31619 Eigenvalues --- 0.33910 0.34386 0.34560 0.34764 0.35797 Eigenvalues --- 0.37880 0.43784 0.44035 0.44114 0.44198 Eigenvalues --- 0.46195 0.50211 0.51897 0.53733 0.55061 Eigenvalues --- 0.57508 0.63678 1.00611 2.736381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.244 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.87444 0.12556 Cosine: 0.993 > 0.970 Length: 0.927 GDIIS step was calculated using 2 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.08917588 RMS(Int)= 0.01574185 Iteration 2 RMS(Cart)= 0.02845168 RMS(Int)= 0.00070559 Iteration 3 RMS(Cart)= 0.00099429 RMS(Int)= 0.00019756 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00019756 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59871 -0.00038 -0.00024 0.00340 0.00317 2.60188 R2 2.60166 0.00089 0.00043 -0.00656 -0.00612 2.59553 R3 2.04443 0.00037 0.00012 -0.00130 -0.00118 2.04325 R4 2.58230 0.00130 0.00044 -0.00472 -0.00428 2.57802 R5 2.48488 -0.00085 -0.00033 0.00297 0.00264 2.48752 R6 2.04341 0.00055 0.00023 -0.00299 -0.00276 2.04065 R7 2.82201 0.00021 0.00016 -0.00132 -0.00116 2.82085 R8 2.93568 0.00015 -0.00152 0.02128 0.01976 2.95544 R9 2.08058 -0.00050 -0.00014 -0.00006 -0.00019 2.08039 R10 2.07079 0.00009 -0.00003 -0.00034 -0.00038 2.07041 R11 2.61396 0.00130 0.00052 -0.00583 -0.00532 2.60864 R12 2.89201 -0.00031 0.00024 -0.01014 -0.00990 2.88211 R13 2.75005 -0.00008 0.00162 -0.02117 -0.01955 2.73050 R14 2.07028 0.00018 -0.00010 0.00284 0.00274 2.07301 R15 2.56019 -0.00027 -0.00014 0.01459 0.01445 2.57464 R16 2.29138 0.00037 0.00009 -0.00428 -0.00420 2.28719 R17 1.92463 0.00016 0.00011 -0.00247 -0.00236 1.92227 R18 1.92782 -0.00031 -0.00016 0.00352 0.00336 1.93119 R19 1.90861 -0.00021 -0.00005 -0.00007 -0.00012 1.90849 R20 1.83728 0.00435 0.00139 -0.02056 -0.01916 1.81811 A1 1.94473 0.00021 0.00007 -0.00018 -0.00012 1.94461 A2 2.21973 0.00005 0.00029 -0.00407 -0.00378 2.21595 A3 2.11872 -0.00027 -0.00035 0.00425 0.00390 2.12262 A4 1.95161 -0.00041 -0.00013 0.00063 0.00048 1.95209 A5 2.13727 -0.00021 -0.00052 0.00661 0.00609 2.14335 A6 2.19429 0.00062 0.00066 -0.00720 -0.00655 2.18774 A7 2.00264 -0.00004 -0.00003 0.01109 0.01106 2.01369 A8 1.93626 -0.00026 -0.00038 0.00785 0.00748 1.94374 A9 1.89250 0.00014 0.00052 -0.00816 -0.00764 1.88486 A10 1.88246 0.00051 0.00077 -0.00979 -0.00907 1.87339 A11 1.88658 -0.00019 -0.00020 0.00107 0.00087 1.88746 A12 1.85747 -0.00018 -0.00075 -0.00312 -0.00388 1.85359 A13 2.30471 -0.00003 0.00008 -0.00537 -0.00530 2.29942 A14 1.82060 -0.00039 -0.00012 0.00010 -0.00004 1.82057 A15 2.15747 0.00042 0.00004 0.00542 0.00546 2.16293 A16 1.87066 0.00089 0.00294 -0.03324 -0.03069 1.83997 A17 1.92887 0.00020 -0.00029 0.01796 0.01791 1.94678 A18 1.90737 -0.00040 0.00157 -0.02305 -0.02168 1.88568 A19 1.97355 -0.00100 -0.00336 0.03520 0.03195 2.00550 A20 1.88912 0.00002 0.00001 -0.00044 -0.00109 1.88804 A21 1.89316 0.00029 -0.00077 0.00127 0.00055 1.89371 A22 1.98519 -0.00371 -0.00142 -0.02056 -0.02273 1.96247 A23 2.15833 0.00224 0.00090 0.02497 0.02508 2.18341 A24 2.13963 0.00147 0.00046 -0.00496 -0.00522 2.13441 A25 1.92569 -0.00032 0.00021 -0.01579 -0.01550 1.91019 A26 1.90576 -0.00074 -0.00095 0.03161 0.03073 1.93649 A27 1.85647 0.00018 0.00087 -0.01462 -0.01360 1.84287 A28 1.87652 0.00009 0.00003 0.00057 0.00061 1.87712 A29 2.20414 -0.00017 0.00000 -0.00527 -0.00524 2.19890 A30 2.20217 0.00008 0.00001 0.00447 0.00451 2.20668 A31 1.83128 0.00050 0.00016 -0.00110 -0.00093 1.83035 A32 1.85385 0.00025 0.00027 -0.00709 -0.00681 1.84704 D1 3.10642 0.00033 0.00052 0.00243 0.00294 3.10935 D2 -0.00474 0.00032 0.00077 -0.00322 -0.00245 -0.00719 D3 -0.03339 -0.00000 0.00030 0.00160 0.00189 -0.03150 D4 3.13864 -0.00001 0.00055 -0.00405 -0.00349 3.13514 D5 0.00766 -0.00048 -0.00090 -0.00001 -0.00091 0.00675 D6 -3.13560 -0.00016 -0.00069 0.00076 0.00006 -3.13554 D7 0.00492 -0.00027 -0.00022 -0.00553 -0.00575 -0.00083 D8 -3.10929 -0.00045 -0.00450 0.00313 -0.00138 -3.11067 D9 -3.13025 -0.00007 -0.00038 -0.01171 -0.01211 3.14083 D10 0.03872 -0.00025 -0.00466 -0.00305 -0.00774 0.03098 D11 -0.00760 0.00045 0.00067 0.00339 0.00407 -0.00353 D12 3.12732 0.00025 0.00083 0.00989 0.01068 3.13800 D13 2.10592 -0.00039 0.00057 -0.10630 -0.10576 2.00016 D14 -1.07109 -0.00039 0.00029 -0.09985 -0.09960 -1.17069 D15 -2.03858 0.00006 0.00128 -0.10483 -0.10351 -2.14210 D16 1.06760 0.00006 0.00099 -0.09838 -0.09735 0.97024 D17 -0.00477 -0.00022 0.00047 -0.10903 -0.10856 -0.11333 D18 3.10142 -0.00022 0.00018 -0.10258 -0.10240 2.99901 D19 3.11584 0.00023 0.00325 -0.01767 -0.01420 3.10164 D20 -1.00970 -0.00030 0.00083 0.01516 0.01594 -0.99376 D21 1.07239 -0.00008 0.00069 0.01329 0.01375 1.08614 D22 0.94838 0.00020 0.00317 -0.02812 -0.02469 0.92368 D23 3.10602 -0.00033 0.00075 0.00471 0.00545 3.11147 D24 -1.09507 -0.00011 0.00061 0.00284 0.00326 -1.09181 D25 -1.05342 0.00024 0.00376 -0.02005 -0.01605 -1.06947 D26 1.10423 -0.00029 0.00134 0.01278 0.01409 1.11832 D27 -3.09687 -0.00007 0.00120 0.01092 0.01190 -3.08497 D28 0.00003 -0.00004 -0.00034 0.00508 0.00475 0.00478 D29 3.11429 0.00014 0.00394 -0.00376 0.00016 3.11444 D30 -3.11443 -0.00004 -0.00012 0.00027 0.00013 -3.11429 D31 -0.00017 0.00013 0.00415 -0.00858 -0.00446 -0.00463 D32 -1.78194 0.00069 -0.03942 0.34483 0.30544 -1.47650 D33 1.35179 0.00029 -0.03415 0.26738 0.23293 1.58472 D34 2.37129 0.00045 -0.03893 0.32316 0.28456 2.65585 D35 -0.77817 0.00005 -0.03366 0.24571 0.21205 -0.56611 D36 0.27345 0.00071 -0.03593 0.29972 0.26393 0.53738 D37 -2.87600 0.00030 -0.03066 0.22227 0.19142 -2.68458 D38 3.07971 -0.00009 0.00314 -0.03392 -0.03090 3.04880 D39 -1.16904 -0.00048 0.00375 -0.04210 -0.03855 -1.20759 D40 -1.10648 0.00052 0.00441 -0.03984 -0.03521 -1.14169 D41 0.92796 0.00012 0.00503 -0.04802 -0.04286 0.88510 D42 0.98905 0.00011 0.00187 -0.01726 -0.01536 0.97368 D43 3.02348 -0.00029 0.00248 -0.02544 -0.02301 3.00047 D44 3.11428 -0.00024 0.00653 -0.06924 -0.06214 3.05214 D45 -0.01955 0.00016 0.00133 0.00712 0.00787 -0.01168 Item Value Threshold Converged? Maximum Force 0.004355 0.002500 NO RMS Force 0.000752 0.001667 YES Maximum Displacement 0.548742 0.010000 NO RMS Displacement 0.110910 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132438 0.000000 3 C 2.619344 3.652043 0.000000 4 C 1.376858 2.214166 1.492732 0.000000 5 C 3.707475 4.452615 1.563951 2.583638 0.000000 6 C 4.945571 5.847944 2.457774 3.840764 1.525147 7 N 3.737737 4.653687 2.488630 3.020531 1.444920 8 N 2.177373 1.364231 2.536539 1.380432 3.263873 9 N 1.373497 1.316339 3.737950 2.272311 4.703994 10 O 5.687524 6.259354 3.091670 4.427319 2.401820 11 O 5.499789 6.709211 3.201389 4.595490 2.431836 12 H 1.081240 3.162160 3.031416 2.203452 4.119197 13 H 3.183881 1.079864 4.627697 3.246730 5.314522 14 H 3.338395 4.058671 1.100896 2.153543 2.164270 15 H 2.750498 4.302912 1.095614 2.106914 2.171049 16 H 4.094138 4.290024 2.170723 2.839918 1.096992 17 H 4.685384 5.382921 3.372579 3.930895 2.025135 18 H 3.914709 5.222677 2.779744 3.429111 2.046516 19 H 3.161068 2.121387 2.845437 2.140437 3.289840 20 H 6.449381 7.153643 3.831289 5.243578 3.211564 6 7 8 9 10 6 C 0.000000 7 N 2.503999 0.000000 8 N 4.599256 3.754898 0.000000 9 N 6.061182 4.689581 2.220444 0.000000 10 O 1.362441 3.642043 4.916044 6.684865 0.000000 11 O 1.210328 2.917914 5.547594 6.730245 2.254570 12 H 5.190561 3.980121 3.233454 2.147712 6.080546 13 H 6.718172 5.514725 2.150238 2.131579 7.019816 14 H 2.584945 3.406313 2.852091 4.323123 2.727273 15 H 2.667137 2.756681 3.395481 4.065153 3.521898 16 H 2.138523 2.072963 3.030437 4.836411 2.473242 17 H 2.759407 1.017220 4.474018 5.530916 3.796507 18 H 2.677311 1.021940 4.414312 5.020632 3.990738 19 H 4.516008 3.994879 1.009929 3.185408 4.583209 20 H 1.870004 4.337794 5.819942 7.514912 0.962104 11 12 13 14 15 11 O 0.000000 12 H 5.517693 0.000000 13 H 7.645573 4.175109 0.000000 14 H 3.440228 3.811309 4.937024 0.000000 15 H 2.996912 2.749931 5.347910 1.756551 0.000000 16 H 3.238772 4.726272 4.986129 2.482484 3.062649 17 H 3.112139 4.959424 6.144528 4.168821 3.697329 18 H 2.664482 3.875380 6.162806 3.733224 2.629808 19 H 5.595195 4.192889 2.544479 2.901054 3.863036 20 H 2.273582 6.743509 7.938602 3.418653 4.061851 16 17 18 19 20 16 H 0.000000 17 H 2.329000 0.000000 18 H 2.935632 1.624132 0.000000 19 H 2.748634 4.559515 4.786269 0.000000 20 H 3.405614 4.439494 4.524994 5.512932 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263675 -0.821701 -0.769147 2 6 0 3.265791 0.622444 0.438123 3 6 0 -0.171096 0.141623 -0.699435 4 6 0 1.286016 0.067910 -0.383774 5 6 0 -1.131827 -0.070842 0.516212 6 6 0 -2.539438 0.106772 -0.043391 7 7 0 -0.891289 -1.338075 1.167406 8 7 0 1.952598 0.989921 0.397991 9 7 0 3.490308 -0.470063 -0.260997 10 8 0 -2.921179 1.413954 -0.085730 11 8 0 -3.228811 -0.782914 -0.488493 12 1 0 2.137303 -1.697977 -1.389832 13 1 0 4.012430 1.178397 0.985438 14 1 0 -0.433400 1.106451 -1.160167 15 1 0 -0.394299 -0.625771 -1.448873 16 1 0 -0.947244 0.732872 1.239651 17 1 0 -1.469148 -1.405091 2.001866 18 1 0 -1.179349 -2.116081 0.570673 19 1 0 1.551027 1.805969 0.837040 20 1 0 -3.777438 1.423191 -0.524342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8886518 0.5359465 0.5061569 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.2756563386 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753817704 A.U. after 15 cycles Convg = 0.4893D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.013965389 RMS 0.001977784 Step number 22 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-5.82D-02 RLast= 6.81D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00002 0.00318 0.00441 0.00636 0.01706 Eigenvalues --- 0.01771 0.02286 0.02471 0.02954 0.03750 Eigenvalues --- 0.03941 0.04149 0.04554 0.05168 0.05503 Eigenvalues --- 0.05691 0.06064 0.06508 0.10009 0.13531 Eigenvalues --- 0.15062 0.15195 0.15979 0.16029 0.16276 Eigenvalues --- 0.16337 0.17415 0.18373 0.21862 0.23092 Eigenvalues --- 0.23687 0.24685 0.25997 0.27344 0.32122 Eigenvalues --- 0.33868 0.34398 0.34550 0.34764 0.35941 Eigenvalues --- 0.37836 0.43780 0.44027 0.44124 0.44213 Eigenvalues --- 0.46194 0.50191 0.51892 0.53733 0.55084 Eigenvalues --- 0.57490 0.63754 1.00605 2.625551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.563 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.07436270 RMS(Int)= 0.00387720 Iteration 2 RMS(Cart)= 0.00451961 RMS(Int)= 0.00009011 Iteration 3 RMS(Cart)= 0.00002454 RMS(Int)= 0.00008835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60188 -0.00108 0.00000 -0.00108 -0.00108 2.60081 R2 2.59553 0.00293 0.00000 0.00284 0.00282 2.59835 R3 2.04325 0.00085 0.00000 0.00027 0.00027 2.04352 R4 2.57802 0.00286 0.00000 0.00140 0.00140 2.57943 R5 2.48752 -0.00122 0.00000 0.00018 0.00017 2.48769 R6 2.04065 0.00156 0.00000 0.00121 0.00121 2.04185 R7 2.82085 -0.00044 0.00000 -0.00109 -0.00109 2.81977 R8 2.95544 -0.00122 0.00000 -0.00706 -0.00706 2.94838 R9 2.08039 -0.00133 0.00000 0.00090 0.00090 2.08129 R10 2.07041 0.00059 0.00000 0.00128 0.00128 2.07169 R11 2.60864 0.00349 0.00000 0.00131 0.00133 2.60997 R12 2.88211 0.00167 0.00000 0.00907 0.00907 2.89118 R13 2.73050 0.00259 0.00000 0.00842 0.00842 2.73893 R14 2.07301 -0.00052 0.00000 -0.00257 -0.00257 2.07045 R15 2.57464 -0.00280 0.00000 -0.01689 -0.01689 2.55775 R16 2.28719 0.00171 0.00000 0.00462 0.00462 2.29181 R17 1.92227 0.00131 0.00000 0.00219 0.00219 1.92446 R18 1.93119 -0.00195 0.00000 -0.00250 -0.00250 1.92869 R19 1.90849 -0.00000 0.00000 0.00083 0.00083 1.90932 R20 1.81811 0.01397 0.00000 0.01087 0.01087 1.82898 A1 1.94461 0.00030 0.00000 -0.00011 -0.00015 1.94447 A2 2.21595 0.00027 0.00000 0.00156 0.00157 2.21751 A3 2.12262 -0.00058 0.00000 -0.00145 -0.00144 2.12119 A4 1.95209 -0.00092 0.00000 0.00186 0.00183 1.95392 A5 2.14335 -0.00063 0.00000 -0.00311 -0.00309 2.14026 A6 2.18774 0.00154 0.00000 0.00125 0.00127 2.18901 A7 2.01369 -0.00207 0.00000 -0.01458 -0.01463 1.99906 A8 1.94374 -0.00039 0.00000 -0.00548 -0.00552 1.93822 A9 1.88486 0.00102 0.00000 0.00321 0.00320 1.88806 A10 1.87339 0.00163 0.00000 0.00342 0.00333 1.87672 A11 1.88746 0.00004 0.00000 0.00144 0.00143 1.88888 A12 1.85359 -0.00010 0.00000 0.01458 0.01456 1.86815 A13 2.29942 0.00110 0.00000 0.00594 0.00593 2.30535 A14 1.82057 -0.00061 0.00000 0.00158 0.00159 1.82215 A15 2.16293 -0.00049 0.00000 -0.00762 -0.00763 2.15530 A16 1.83997 0.00459 0.00000 0.00903 0.00891 1.84888 A17 1.94678 -0.00188 0.00000 -0.02022 -0.02021 1.92658 A18 1.88568 -0.00035 0.00000 0.00876 0.00875 1.89444 A19 2.00550 -0.00305 0.00000 -0.00514 -0.00514 2.00036 A20 1.88804 -0.00062 0.00000 0.00218 0.00212 1.89015 A21 1.89371 0.00144 0.00000 0.00668 0.00673 1.90045 A22 1.96247 -0.00079 0.00000 0.04329 0.04311 2.00557 A23 2.18341 -0.00104 0.00000 -0.04182 -0.04202 2.14140 A24 2.13441 0.00197 0.00000 0.00105 0.00088 2.13530 A25 1.91019 0.00212 0.00000 0.01803 0.01810 1.92830 A26 1.93649 -0.00536 0.00000 -0.03002 -0.02994 1.90655 A27 1.84287 0.00135 0.00000 0.00660 0.00676 1.84963 A28 1.87712 0.00020 0.00000 -0.00203 -0.00214 1.87499 A29 2.19890 0.00031 0.00000 0.00672 0.00659 2.20549 A30 2.20668 -0.00050 0.00000 -0.00553 -0.00564 2.20103 A31 1.83035 0.00103 0.00000 -0.00136 -0.00144 1.82891 A32 1.84704 0.00161 0.00000 0.00743 0.00743 1.85447 D1 3.10935 0.00041 0.00000 -0.00770 -0.00769 3.10167 D2 -0.00719 0.00038 0.00000 -0.00290 -0.00287 -0.01006 D3 -0.03150 0.00012 0.00000 -0.00235 -0.00235 -0.03385 D4 3.13514 0.00009 0.00000 0.00246 0.00246 3.13760 D5 0.00675 -0.00035 0.00000 0.01505 0.01501 0.02176 D6 -3.13554 -0.00008 0.00000 0.01003 0.01002 -3.12552 D7 -0.00083 0.00004 0.00000 0.02077 0.02077 0.01995 D8 -3.11067 -0.00028 0.00000 0.04825 0.04837 -3.06230 D9 3.14083 0.00016 0.00000 0.02169 0.02165 -3.12071 D10 0.03098 -0.00016 0.00000 0.04917 0.04925 0.08023 D11 -0.00353 0.00019 0.00000 -0.02176 -0.02175 -0.02528 D12 3.13800 0.00007 0.00000 -0.02270 -0.02266 3.11534 D13 2.00016 -0.00034 0.00000 0.10406 0.10402 2.10417 D14 -1.17069 -0.00030 0.00000 0.09861 0.09859 -1.07210 D15 -2.14210 -0.00004 0.00000 0.09300 0.09303 -2.04907 D16 0.97024 -0.00001 0.00000 0.08755 0.08760 1.05784 D17 -0.11333 0.00023 0.00000 0.10949 0.10947 -0.00385 D18 2.99901 0.00026 0.00000 0.10404 0.10404 3.10306 D19 3.10164 0.00076 0.00000 -0.01676 -0.01673 3.08491 D20 -0.99376 -0.00107 0.00000 -0.02949 -0.02949 -1.02325 D21 1.08614 -0.00063 0.00000 -0.02774 -0.02778 1.05836 D22 0.92368 0.00144 0.00000 -0.00193 -0.00189 0.92180 D23 3.11147 -0.00038 0.00000 -0.01466 -0.01465 3.09682 D24 -1.09181 0.00005 0.00000 -0.01291 -0.01293 -1.10475 D25 -1.06947 0.00073 0.00000 -0.02126 -0.02123 -1.09070 D26 1.11832 -0.00110 0.00000 -0.03400 -0.03400 1.08432 D27 -3.08497 -0.00066 0.00000 -0.03224 -0.03228 -3.11725 D28 0.00478 -0.00025 0.00000 -0.01014 -0.01014 -0.00537 D29 3.11444 0.00009 0.00000 -0.03749 -0.03737 3.07708 D30 -3.11429 -0.00030 0.00000 -0.00606 -0.00609 -3.12039 D31 -0.00463 0.00004 0.00000 -0.03341 -0.03332 -0.03794 D32 -1.47650 -0.00147 0.00000 0.09763 0.09774 -1.37876 D33 1.58472 0.00048 0.00000 0.13319 0.13303 1.71776 D34 2.65585 -0.00052 0.00000 0.11996 0.12011 2.77596 D35 -0.56611 0.00142 0.00000 0.15552 0.15541 -0.41071 D36 0.53738 0.00012 0.00000 0.11317 0.11330 0.65068 D37 -2.68458 0.00206 0.00000 0.14873 0.14860 -2.53598 D38 3.04880 -0.00085 0.00000 -0.00306 -0.00307 3.04574 D39 -1.20759 -0.00105 0.00000 -0.00165 -0.00175 -1.20934 D40 -1.14169 0.00156 0.00000 -0.01029 -0.01019 -1.15188 D41 0.88510 0.00137 0.00000 -0.00888 -0.00887 0.87623 D42 0.97368 -0.00021 0.00000 -0.00596 -0.00591 0.96777 D43 3.00047 -0.00041 0.00000 -0.00454 -0.00459 2.99588 D44 3.05214 0.00105 0.00000 0.00607 0.00648 3.05861 D45 -0.01168 -0.00068 0.00000 -0.02600 -0.02641 -0.03808 Item Value Threshold Converged? Maximum Force 0.013965 0.002500 NO RMS Force 0.001978 0.001667 NO Maximum Displacement 0.359595 0.010000 NO RMS Displacement 0.074339 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132518 0.000000 3 C 2.621759 3.648926 0.000000 4 C 1.376287 2.213598 1.492158 0.000000 5 C 3.729764 4.403091 1.560216 2.567974 0.000000 6 C 4.976667 5.818351 2.466890 3.841067 1.529945 7 N 3.772818 4.588812 2.471905 2.996015 1.449377 8 N 2.178821 1.364974 2.531481 1.381138 3.193764 9 N 1.374988 1.316427 3.739332 2.272956 4.702273 10 O 5.679402 6.246508 3.073650 4.416466 2.432521 11 O 5.572073 6.694366 3.251211 4.625039 2.411635 12 H 1.081384 3.162033 3.038047 2.203898 4.179071 13 H 3.184947 1.080503 4.623316 3.246176 5.243984 14 H 3.311127 4.064273 1.101370 2.149467 2.163871 15 H 2.756704 4.308742 1.096291 2.109276 2.169334 16 H 4.098974 4.216833 2.173004 2.816266 1.095633 17 H 4.714321 5.296766 3.368294 3.905378 2.042256 18 H 3.962239 5.178644 2.737784 3.403902 2.029070 19 H 3.161049 2.125899 2.832740 2.138495 3.186270 20 H 6.456574 7.161058 3.835260 5.251703 3.241312 6 7 8 9 10 6 C 0.000000 7 N 2.507678 0.000000 8 N 4.554594 3.665760 0.000000 9 N 6.072068 4.694990 2.222509 0.000000 10 O 1.353502 3.684350 4.900894 6.676423 0.000000 11 O 1.212773 2.844014 5.515757 6.771931 2.249258 12 H 5.256100 4.072309 3.235258 2.148333 6.076917 13 H 6.668982 5.419643 2.149667 2.132899 7.004682 14 H 2.597033 3.397668 2.871066 4.305562 2.695670 15 H 2.688905 2.721293 3.398513 4.073985 3.490202 16 H 2.143287 2.080673 2.938964 4.813066 2.555430 17 H 2.780858 1.018381 4.370544 5.523005 3.890311 18 H 2.649079 1.020618 4.338715 5.047235 3.970366 19 H 4.436994 3.875217 1.010366 3.188418 4.558984 20 H 1.871362 4.362603 5.826923 7.523321 0.967854 11 12 13 14 15 11 O 0.000000 12 H 5.641824 0.000000 13 H 7.602461 4.176053 0.000000 14 H 3.519377 3.770489 4.952281 0.000000 15 H 3.083100 2.757719 5.354065 1.767033 0.000000 16 H 3.203960 4.765590 4.886891 2.494137 3.065170 17 H 3.011116 5.049695 6.017331 4.179422 3.674363 18 H 2.571014 3.987447 6.093456 3.690645 2.563199 19 H 5.521398 4.192755 2.549395 2.927497 3.859204 20 H 2.275520 6.751749 7.944968 3.428130 4.050608 16 17 18 19 20 16 H 0.000000 17 H 2.351671 0.000000 18 H 2.925896 1.628161 0.000000 19 H 2.613780 4.421158 4.678150 0.000000 20 H 3.480147 4.507060 4.485025 5.513171 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292462 0.727834 -0.871164 2 6 0 -3.238372 -0.571576 0.530414 3 6 0 0.167467 -0.165384 -0.714547 4 6 0 -1.286968 -0.080650 -0.392100 5 6 0 1.115779 0.082348 0.499376 6 6 0 2.536394 -0.130644 -0.027140 7 7 0 0.873629 1.392460 1.070046 8 7 0 -1.917825 -0.916297 0.508598 9 7 0 -3.505242 0.407715 -0.307887 10 8 0 2.912511 -1.425473 -0.145130 11 8 0 3.255856 0.786957 -0.360610 12 1 0 -2.199018 1.521790 -1.599377 13 1 0 -3.957763 -1.061107 1.170979 14 1 0 0.421953 -1.149358 -1.138868 15 1 0 0.391582 0.583549 -1.483134 16 1 0 0.913346 -0.679076 1.260733 17 1 0 1.426372 1.520502 1.915729 18 1 0 1.191478 2.108276 0.415644 19 1 0 -1.489217 -1.678565 1.014643 20 1 0 3.789365 -1.416601 -0.554753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9205567 0.5354203 0.5080799 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.9670486096 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.753853204 A.U. after 16 cycles Convg = 0.6226D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.009789253 RMS 0.001882284 Step number 23 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.40D-02 RLast= 4.28D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00004 0.00317 0.00514 0.00678 0.01671 Eigenvalues --- 0.01774 0.02286 0.02470 0.02930 0.03529 Eigenvalues --- 0.04084 0.04124 0.04526 0.04925 0.05561 Eigenvalues --- 0.05676 0.05866 0.06589 0.09868 0.13457 Eigenvalues --- 0.15015 0.15907 0.15963 0.15994 0.16321 Eigenvalues --- 0.16430 0.17906 0.18174 0.22047 0.23595 Eigenvalues --- 0.23709 0.24664 0.26515 0.27752 0.32582 Eigenvalues --- 0.33821 0.34401 0.34728 0.34770 0.35846 Eigenvalues --- 0.38404 0.43812 0.44029 0.44114 0.44191 Eigenvalues --- 0.46218 0.50228 0.51921 0.53733 0.55097 Eigenvalues --- 0.57512 0.64336 1.00604 2.307781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.63985 0.36015 Cosine: 0.976 > 0.970 Length: 1.091 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.04083561 RMS(Int)= 0.00125336 Iteration 2 RMS(Cart)= 0.00180673 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00002521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002521 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60081 -0.00130 0.00010 -0.00052 -0.00043 2.60037 R2 2.59835 0.00244 -0.00025 0.00139 0.00112 2.59947 R3 2.04352 0.00074 -0.00002 0.00035 0.00033 2.04385 R4 2.57943 0.00254 -0.00013 0.00162 0.00150 2.58093 R5 2.48769 -0.00202 -0.00001 -0.00089 -0.00090 2.48678 R6 2.04185 0.00114 -0.00011 0.00075 0.00064 2.04250 R7 2.81977 0.00100 0.00010 0.00015 0.00025 2.82002 R8 2.94838 0.00073 0.00063 -0.00478 -0.00415 2.94424 R9 2.08129 -0.00158 -0.00008 -0.00087 -0.00095 2.08034 R10 2.07169 -0.00001 -0.00011 0.00009 -0.00003 2.07166 R11 2.60997 0.00318 -0.00012 0.00157 0.00146 2.61143 R12 2.89118 0.00016 -0.00081 0.00113 0.00032 2.89149 R13 2.73893 -0.00104 -0.00075 0.00680 0.00604 2.74497 R14 2.07045 0.00078 0.00023 -0.00061 -0.00038 2.07007 R15 2.55775 -0.00015 0.00151 -0.00145 0.00006 2.55781 R16 2.29181 0.00113 -0.00041 0.00091 0.00050 2.29231 R17 1.92446 0.00002 -0.00020 0.00059 0.00039 1.92486 R18 1.92869 -0.00093 0.00022 -0.00071 -0.00048 1.92821 R19 1.90932 -0.00056 -0.00007 -0.00003 -0.00011 1.90921 R20 1.82898 0.00799 -0.00097 0.00523 0.00426 1.83324 A1 1.94447 0.00036 0.00001 0.00053 0.00055 1.94501 A2 2.21751 0.00013 -0.00014 0.00071 0.00057 2.21808 A3 2.12119 -0.00049 0.00013 -0.00125 -0.00112 2.12007 A4 1.95392 -0.00143 -0.00016 0.00009 -0.00006 1.95386 A5 2.14026 -0.00010 0.00028 -0.00195 -0.00169 2.13857 A6 2.18901 0.00153 -0.00011 0.00187 0.00174 2.19075 A7 1.99906 0.00042 0.00131 -0.00057 0.00074 1.99981 A8 1.93822 -0.00064 0.00049 -0.00135 -0.00085 1.93736 A9 1.88806 0.00015 -0.00029 0.00121 0.00093 1.88899 A10 1.87672 0.00105 -0.00030 0.00223 0.00194 1.87866 A11 1.88888 -0.00055 -0.00013 -0.00076 -0.00088 1.88800 A12 1.86815 -0.00050 -0.00130 -0.00082 -0.00212 1.86604 A13 2.30535 0.00017 -0.00053 0.00048 -0.00005 2.30529 A14 1.82215 -0.00113 -0.00014 -0.00036 -0.00048 1.82167 A15 2.15530 0.00096 0.00068 -0.00017 0.00050 2.15580 A16 1.84888 0.00386 -0.00080 0.01400 0.01320 1.86208 A17 1.92658 0.00098 0.00181 -0.00174 0.00012 1.92670 A18 1.89444 -0.00133 -0.00078 0.00610 0.00528 1.89972 A19 2.00036 -0.00414 0.00046 -0.01414 -0.01370 1.98666 A20 1.89015 -0.00003 -0.00019 0.00104 0.00073 1.89088 A21 1.90045 0.00074 -0.00060 -0.00388 -0.00452 1.89592 A22 2.00557 -0.00979 -0.00386 -0.00062 -0.00454 2.00103 A23 2.14140 0.00739 0.00376 0.00082 0.00452 2.14591 A24 2.13530 0.00241 -0.00008 0.00088 0.00073 2.13603 A25 1.92830 -0.00126 -0.00162 0.00263 0.00100 1.92930 A26 1.90655 -0.00078 0.00268 -0.00377 -0.00110 1.90545 A27 1.84963 0.00025 -0.00061 0.00320 0.00259 1.85222 A28 1.87499 0.00078 0.00019 -0.00028 -0.00011 1.87487 A29 2.20549 -0.00076 -0.00059 0.00089 0.00022 2.20572 A30 2.20103 -0.00004 0.00051 0.00041 0.00085 2.20188 A31 1.82891 0.00146 0.00013 -0.00005 0.00008 1.82899 A32 1.85447 -0.00035 -0.00066 0.00141 0.00074 1.85521 D1 3.10167 0.00066 0.00069 0.00079 0.00148 3.10315 D2 -0.01006 0.00056 0.00026 0.00256 0.00282 -0.00725 D3 -0.03385 -0.00013 0.00021 0.00240 0.00261 -0.03124 D4 3.13760 -0.00023 -0.00022 0.00417 0.00395 3.14155 D5 0.02176 -0.00140 -0.00134 0.00022 -0.00112 0.02064 D6 -3.12552 -0.00066 -0.00090 -0.00128 -0.00217 -3.12769 D7 0.01995 -0.00151 -0.00186 0.00477 0.00291 0.02286 D8 -3.06230 -0.00131 -0.00433 -0.01328 -0.01762 -3.07992 D9 -3.12071 -0.00045 -0.00194 0.00098 -0.00096 -3.12167 D10 0.08023 -0.00026 -0.00441 -0.01708 -0.02149 0.05874 D11 -0.02528 0.00179 0.00195 -0.00306 -0.00111 -0.02639 D12 3.11534 0.00070 0.00203 0.00086 0.00289 3.11824 D13 2.10417 -0.00080 -0.00931 0.00242 -0.00689 2.09729 D14 -1.07210 -0.00071 -0.00882 0.00037 -0.00845 -1.08056 D15 -2.04907 0.00041 -0.00833 0.00390 -0.00443 -2.05350 D16 1.05784 0.00050 -0.00784 0.00185 -0.00600 1.05185 D17 -0.00385 -0.00047 -0.00980 0.00288 -0.00692 -0.01077 D18 3.10306 -0.00038 -0.00931 0.00082 -0.00849 3.09457 D19 3.08491 0.00111 0.00150 0.01843 0.01993 3.10484 D20 -1.02325 -0.00087 0.00264 0.00912 0.01177 -1.01148 D21 1.05836 -0.00020 0.00249 0.00710 0.00957 1.06793 D22 0.92180 0.00085 0.00017 0.01887 0.01904 0.94084 D23 3.09682 -0.00113 0.00131 0.00956 0.01088 3.10770 D24 -1.10475 -0.00046 0.00116 0.00754 0.00868 -1.09607 D25 -1.09070 0.00117 0.00190 0.01906 0.02097 -1.06974 D26 1.08432 -0.00081 0.00304 0.00975 0.01280 1.09712 D27 -3.11725 -0.00014 0.00289 0.00772 0.01060 -3.10665 D28 -0.00537 0.00053 0.00091 -0.00425 -0.00334 -0.00871 D29 3.07708 0.00031 0.00334 0.01376 0.01710 3.09418 D30 -3.12039 0.00045 0.00055 -0.00269 -0.00214 -3.12253 D31 -0.03794 0.00023 0.00298 0.01532 0.01830 -0.01965 D32 -1.37876 0.00025 -0.00875 -0.10342 -0.11222 -1.49098 D33 1.71776 0.00045 -0.01191 -0.07697 -0.08888 1.62887 D34 2.77596 -0.00118 -0.01075 -0.10247 -0.11321 2.66275 D35 -0.41071 -0.00098 -0.01391 -0.07602 -0.08988 -0.50058 D36 0.65068 0.00066 -0.01014 -0.08872 -0.09888 0.55180 D37 -2.53598 0.00086 -0.01330 -0.06227 -0.07555 -2.61153 D38 3.04574 -0.00065 0.00027 0.00559 0.00587 3.05160 D39 -1.20934 -0.00153 0.00016 0.00877 0.00893 -1.20041 D40 -1.15188 0.00223 0.00091 0.01276 0.01364 -1.13824 D41 0.87623 0.00135 0.00079 0.01593 0.01670 0.89293 D42 0.96777 -0.00006 0.00053 0.00157 0.00212 0.96988 D43 2.99588 -0.00095 0.00041 0.00474 0.00518 3.00106 D44 3.05861 0.00072 -0.00058 0.02838 0.02774 3.08636 D45 -0.03808 0.00037 0.00236 0.00203 0.00445 -0.03363 Item Value Threshold Converged? Maximum Force 0.009789 0.002500 NO RMS Force 0.001882 0.001667 NO Maximum Displacement 0.207768 0.010000 NO RMS Displacement 0.041077 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132686 0.000000 3 C 2.621642 3.650415 0.000000 4 C 1.376058 2.214771 1.492291 0.000000 5 C 3.726168 4.405333 1.558023 2.566835 0.000000 6 C 4.978901 5.830398 2.477484 3.849669 1.530113 7 N 3.762760 4.581502 2.472756 2.990535 1.452574 8 N 2.178841 1.365770 2.532612 1.381909 3.198094 9 N 1.375582 1.315948 3.740181 2.273681 4.700940 10 O 5.747905 6.304025 3.148016 4.483018 2.429178 11 O 5.531932 6.680000 3.224182 4.599175 2.414927 12 H 1.081557 3.161981 3.038442 2.204142 4.174525 13 H 3.185873 1.080842 4.624529 3.247245 5.247345 14 H 3.311296 4.064436 1.100868 2.148593 2.163057 15 H 2.757607 4.310586 1.096276 2.110064 2.166738 16 H 4.105034 4.230164 2.174862 2.823913 1.095433 17 H 4.707536 5.295669 3.369425 3.903706 2.045920 18 H 3.938030 5.159773 2.733897 3.388414 2.030939 19 H 3.161498 2.126703 2.834692 2.139606 3.189143 20 H 6.526500 7.219861 3.906343 5.317604 3.242253 6 7 8 9 10 6 C 0.000000 7 N 2.499397 0.000000 8 N 4.570434 3.663573 0.000000 9 N 6.077664 4.684241 2.222738 0.000000 10 O 1.353536 3.656606 4.956971 6.741070 0.000000 11 O 1.213036 2.852858 5.509286 6.740877 2.249966 12 H 5.253899 4.062983 3.235656 2.148354 6.149085 13 H 6.682624 5.413397 2.149699 2.133701 7.055215 14 H 2.621223 3.399817 2.869027 4.306302 2.811766 15 H 2.690563 2.726563 3.399942 4.075569 3.567778 16 H 2.143827 2.080024 2.953594 4.822562 2.523139 17 H 2.765020 1.018590 4.374616 5.516837 3.821531 18 H 2.642740 1.020362 4.327688 5.022296 3.961069 19 H 4.456383 3.868731 1.010309 3.188960 4.606589 20 H 1.873515 4.340377 5.882957 7.589832 0.970110 11 12 13 14 15 11 O 0.000000 12 H 5.588873 0.000000 13 H 7.595154 4.176858 0.000000 14 H 3.500723 3.771738 4.951310 0.000000 15 H 3.031953 2.759247 5.355838 1.765233 0.000000 16 H 3.219905 4.769862 4.901222 2.494635 3.065559 17 H 3.036235 5.041721 6.018134 4.181974 3.677211 18 H 2.570581 3.962392 6.076220 3.691602 2.563313 19 H 5.527255 4.193705 2.548609 2.929423 3.861271 20 H 2.277607 6.826559 7.997348 3.536757 4.128822 16 17 18 19 20 16 H 0.000000 17 H 2.352194 0.000000 18 H 2.925216 1.629708 0.000000 19 H 2.625357 4.420289 4.666878 0.000000 20 H 3.455851 4.443004 4.481191 5.561281 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.296747 -0.796366 -0.803296 2 6 0 3.244426 0.613815 0.485753 3 6 0 -0.159324 0.118118 -0.736662 4 6 0 1.293381 0.055117 -0.401089 5 6 0 -1.113855 -0.028326 0.485982 6 6 0 -2.539797 0.114739 -0.050177 7 7 0 -0.868256 -1.284820 1.172186 8 7 0 1.925733 0.964180 0.425596 9 7 0 3.509162 -0.435616 -0.262798 10 8 0 -2.978800 1.390954 -0.153183 11 8 0 -3.218869 -0.834593 -0.380461 12 1 0 2.203516 -1.649049 -1.462086 13 1 0 3.963049 1.155598 1.084312 14 1 0 -0.406932 1.064437 -1.241718 15 1 0 -0.383270 -0.689019 -1.443910 16 1 0 -0.923835 0.794429 1.183794 17 1 0 -1.430432 -1.345167 2.019441 18 1 0 -1.169706 -2.056476 0.576524 19 1 0 1.496739 1.762176 0.872688 20 1 0 -3.863721 1.343397 -0.547855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9385263 0.5327003 0.5062445 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.5033424195 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.754083381 A.U. after 16 cycles Convg = 0.6752D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008476329 RMS 0.001497926 Step number 24 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.51D-01 RLast= 2.50D-01 DXMaxT set to 2.50D-01 Eigenvalues --- 0.00048 0.00351 0.00521 0.00679 0.01673 Eigenvalues --- 0.01772 0.02286 0.02466 0.02847 0.03529 Eigenvalues --- 0.04051 0.04087 0.04513 0.04803 0.05560 Eigenvalues --- 0.05652 0.05925 0.06603 0.09879 0.13479 Eigenvalues --- 0.14931 0.15662 0.15948 0.15982 0.16320 Eigenvalues --- 0.16370 0.17700 0.18044 0.22052 0.23584 Eigenvalues --- 0.23690 0.24649 0.26346 0.27713 0.32774 Eigenvalues --- 0.33759 0.34394 0.34736 0.34758 0.35727 Eigenvalues --- 0.38247 0.43819 0.44028 0.44105 0.44177 Eigenvalues --- 0.46228 0.50219 0.51904 0.53733 0.55101 Eigenvalues --- 0.57512 0.64340 1.00679 1.750101000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.75955 -0.71792 0.36120 -0.40283 Cosine: 0.806 > 0.710 Length: 1.441 GDIIS step was calculated using 4 of the last 24 vectors. Maximum step size ( 0.250) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.03324336 RMS(Int)= 0.00077165 Iteration 2 RMS(Cart)= 0.00091025 RMS(Int)= 0.00004512 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004512 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60037 -0.00120 0.00074 -0.00014 0.00059 2.60096 R2 2.59947 0.00196 -0.00123 -0.00007 -0.00131 2.59816 R3 2.04385 0.00061 -0.00018 0.00002 -0.00016 2.04369 R4 2.58093 0.00180 -0.00043 -0.00035 -0.00077 2.58016 R5 2.48678 -0.00168 0.00031 0.00030 0.00061 2.48739 R6 2.04250 0.00091 -0.00047 0.00001 -0.00046 2.04203 R7 2.82002 0.00085 -0.00026 -0.00020 -0.00046 2.81956 R8 2.94424 0.00041 0.00371 0.00183 0.00553 2.94977 R9 2.08034 -0.00090 -0.00062 -0.00113 -0.00175 2.07859 R10 2.07166 -0.00005 -0.00010 0.00015 0.00005 2.07171 R11 2.61143 0.00258 -0.00080 0.00009 -0.00071 2.61072 R12 2.89149 -0.00014 -0.00276 0.00038 -0.00239 2.88911 R13 2.74497 -0.00158 -0.00241 -0.00092 -0.00332 2.74164 R14 2.07007 0.00066 0.00058 0.00047 0.00105 2.07112 R15 2.55781 -0.00017 0.00424 0.00170 0.00593 2.56374 R16 2.29231 0.00035 -0.00092 -0.00003 -0.00095 2.29135 R17 1.92486 -0.00020 -0.00046 -0.00034 -0.00079 1.92406 R18 1.92821 -0.00071 0.00072 -0.00045 0.00027 1.92848 R19 1.90921 -0.00053 -0.00008 0.00019 0.00011 1.90932 R20 1.83324 0.00595 -0.00331 -0.00087 -0.00418 1.82906 A1 1.94501 0.00013 0.00030 0.00004 0.00033 1.94535 A2 2.21808 0.00019 -0.00084 -0.00034 -0.00118 2.21690 A3 2.12007 -0.00032 0.00054 0.00028 0.00083 2.12089 A4 1.95386 -0.00134 0.00019 -0.00090 -0.00070 1.95316 A5 2.13857 0.00002 0.00085 0.00094 0.00177 2.14035 A6 2.19075 0.00133 -0.00104 -0.00002 -0.00107 2.18968 A7 1.99981 0.00028 0.00362 -0.00032 0.00330 2.00311 A8 1.93736 -0.00051 0.00175 0.00006 0.00181 1.93918 A9 1.88899 0.00018 -0.00184 -0.00033 -0.00217 1.88682 A10 1.87866 0.00085 -0.00167 -0.00082 -0.00247 1.87619 A11 1.88800 -0.00040 -0.00021 0.00078 0.00057 1.88856 A12 1.86604 -0.00046 -0.00210 0.00075 -0.00135 1.86469 A13 2.30529 0.00014 -0.00158 0.00132 -0.00026 2.30503 A14 1.82167 -0.00090 -0.00026 -0.00052 -0.00077 1.82090 A15 2.15580 0.00077 0.00186 -0.00074 0.00111 2.15691 A16 1.86208 0.00188 -0.00161 0.00714 0.00558 1.86766 A17 1.92670 0.00093 0.00530 0.00230 0.00760 1.93430 A18 1.89972 -0.00095 -0.00357 -0.00194 -0.00547 1.89425 A19 1.98666 -0.00228 0.00185 -0.00239 -0.00065 1.98601 A20 1.89088 -0.00009 0.00017 -0.00294 -0.00278 1.88810 A21 1.89592 0.00051 -0.00241 -0.00220 -0.00466 1.89127 A22 2.00103 -0.00848 -0.00887 -0.00191 -0.01068 1.99034 A23 2.14591 0.00598 0.00967 0.00449 0.01425 2.16017 A24 2.13603 0.00248 -0.00124 -0.00235 -0.00349 2.13253 A25 1.92930 -0.00145 -0.00388 -0.00075 -0.00465 1.92466 A26 1.90545 -0.00073 0.00845 0.00165 0.01008 1.91553 A27 1.85222 0.00027 -0.00265 -0.00178 -0.00447 1.84775 A28 1.87487 0.00077 0.00006 0.00099 0.00102 1.87590 A29 2.20572 -0.00071 -0.00137 -0.00058 -0.00202 2.20369 A30 2.20188 -0.00007 0.00182 -0.00048 0.00127 2.20315 A31 1.82899 0.00139 -0.00031 0.00054 0.00023 1.82922 A32 1.85521 -0.00036 -0.00153 -0.00261 -0.00414 1.85107 D1 3.10315 0.00058 0.00163 -0.00045 0.00118 3.10434 D2 -0.00725 0.00047 0.00085 -0.00254 -0.00169 -0.00893 D3 -0.03124 -0.00015 0.00217 0.00176 0.00393 -0.02731 D4 3.14155 -0.00027 0.00139 -0.00033 0.00105 -3.14058 D5 0.02064 -0.00131 -0.00049 -0.00133 -0.00182 0.01882 D6 -3.12769 -0.00062 -0.00099 -0.00340 -0.00440 -3.13209 D7 0.02286 -0.00150 0.00062 -0.00665 -0.00602 0.01684 D8 -3.07992 -0.00121 -0.00978 -0.00453 -0.01430 -3.09422 D9 -3.12167 -0.00045 -0.00386 -0.00257 -0.00643 -3.12810 D10 0.05874 -0.00016 -0.01426 -0.00045 -0.01471 0.04403 D11 -0.02639 0.00172 -0.00009 0.00489 0.00480 -0.02160 D12 3.11824 0.00064 0.00456 0.00067 0.00522 3.12345 D13 2.09729 -0.00063 -0.03568 -0.01284 -0.04850 2.04878 D14 -1.08056 -0.00052 -0.03481 -0.01040 -0.04520 -1.12575 D15 -2.05350 0.00030 -0.03378 -0.01411 -0.04790 -2.10140 D16 1.05185 0.00041 -0.03291 -0.01168 -0.04459 1.00725 D17 -0.01077 -0.00044 -0.03644 -0.01337 -0.04981 -0.06058 D18 3.09457 -0.00033 -0.03556 -0.01094 -0.04650 3.04807 D19 3.10484 0.00040 0.00716 -0.00301 0.00410 3.10895 D20 -1.01148 -0.00061 0.01159 0.00012 0.01174 -0.99974 D21 1.06793 -0.00002 0.00955 -0.00239 0.00719 1.07512 D22 0.94084 0.00021 0.00364 -0.00224 0.00136 0.94220 D23 3.10770 -0.00079 0.00808 0.00089 0.00899 3.11669 D24 -1.09607 -0.00020 0.00604 -0.00161 0.00444 -1.09163 D25 -1.06974 0.00052 0.00703 -0.00308 0.00391 -1.06583 D26 1.09712 -0.00049 0.01147 0.00005 0.01154 1.10867 D27 -3.10665 0.00011 0.00943 -0.00246 0.00699 -3.09966 D28 -0.00871 0.00058 -0.00086 0.00530 0.00444 -0.00427 D29 3.09418 0.00027 0.00943 0.00319 0.01262 3.10680 D30 -3.12253 0.00048 -0.00150 0.00340 0.00191 -3.12063 D31 -0.01965 0.00018 0.00879 0.00129 0.01009 -0.00956 D32 -1.49098 0.00097 0.03434 0.05756 0.09183 -1.39915 D33 1.62887 0.00025 0.02613 0.06967 0.09586 1.72474 D34 2.66275 -0.00010 0.02759 0.05111 0.07864 2.74139 D35 -0.50058 -0.00081 0.01938 0.06322 0.08267 -0.41791 D36 0.55180 0.00080 0.02947 0.05755 0.08694 0.63875 D37 -2.61153 0.00009 0.02125 0.06966 0.09098 -2.52055 D38 3.05160 -0.00010 -0.00666 -0.00509 -0.01174 3.03986 D39 -1.20041 -0.00104 -0.00723 -0.00671 -0.01390 -1.21431 D40 -1.13824 0.00143 -0.00348 0.00414 0.00059 -1.13766 D41 0.89293 0.00050 -0.00406 0.00253 -0.00158 0.89136 D42 0.96988 0.00019 -0.00396 -0.00274 -0.00668 0.96320 D43 3.00106 -0.00075 -0.00453 -0.00435 -0.00884 2.99222 D44 3.08636 -0.00013 -0.00303 0.01086 0.00762 3.09398 D45 -0.03363 0.00054 0.00447 -0.00127 0.00341 -0.03022 Item Value Threshold Converged? Maximum Force 0.008476 0.002500 NO RMS Force 0.001498 0.001667 YES Maximum Displacement 0.146610 0.010000 NO RMS Displacement 0.033293 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132573 0.000000 3 C 2.621547 3.650546 0.000000 4 C 1.376371 2.214972 1.492047 0.000000 5 C 3.714721 4.422313 1.560951 2.571838 0.000000 6 C 4.973584 5.844134 2.483974 3.855676 1.528850 7 N 3.742105 4.604943 2.480285 2.998089 1.450815 8 N 2.178142 1.365363 2.532819 1.381534 3.224638 9 N 1.374890 1.316270 3.739758 2.273627 4.699421 10 O 5.697992 6.277544 3.094087 4.439527 2.422343 11 O 5.575456 6.725945 3.282994 4.649349 2.422482 12 H 1.081475 3.162080 3.037148 2.203722 4.148309 13 H 3.185264 1.080597 4.625078 3.247580 5.272429 14 H 3.325066 4.058137 1.099941 2.148966 2.163078 15 H 2.755741 4.307789 1.096301 2.108273 2.169749 16 H 4.095871 4.250440 2.173768 2.828314 1.095988 17 H 4.684267 5.318728 3.372877 3.907793 2.040901 18 H 3.926137 5.186475 2.756573 3.406211 2.036415 19 H 3.161392 2.125318 2.836491 2.139977 3.230404 20 H 6.489645 7.199740 3.870033 5.286503 3.234035 6 7 8 9 10 6 C 0.000000 7 N 2.496344 0.000000 8 N 4.590141 3.699666 0.000000 9 N 6.078505 4.677899 2.222135 0.000000 10 O 1.356675 3.665881 4.933554 6.700614 0.000000 11 O 1.212532 2.847056 5.558444 6.782858 2.250168 12 H 5.236878 4.018169 3.234692 2.148146 6.088659 13 H 6.702487 5.449179 2.150149 2.133201 7.038516 14 H 2.627665 3.402868 2.854923 4.312998 2.735111 15 H 2.697151 2.741748 3.397446 4.072259 3.504352 16 H 2.141065 2.075533 2.983730 4.823841 2.533946 17 H 2.757848 1.018170 4.409600 5.507930 3.851421 18 H 2.647765 1.020505 4.366732 5.021399 3.969655 19 H 4.487119 3.921283 1.010366 3.188292 4.599239 20 H 1.871860 4.343846 5.865708 7.559293 0.967899 11 12 13 14 15 11 O 0.000000 12 H 5.627137 0.000000 13 H 7.641581 4.176419 0.000000 14 H 3.562541 3.793444 4.940320 0.000000 15 H 3.114376 2.756980 5.353053 1.763626 0.000000 16 H 3.206759 4.747831 4.931331 2.488543 3.065556 17 H 2.998940 4.994318 6.056540 4.178818 3.691112 18 H 2.585832 3.923740 6.112753 3.712048 2.597185 19 H 5.576625 4.193391 2.547760 2.907196 3.860267 20 H 2.272500 6.780963 7.984184 3.486602 4.084047 16 17 18 19 20 16 H 0.000000 17 H 2.340414 0.000000 18 H 2.926426 1.626747 0.000000 19 H 2.675850 4.474393 4.719358 0.000000 20 H 3.456286 4.460065 4.487735 5.555804 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285597 0.766000 -0.830087 2 6 0 -3.256212 -0.581198 0.508133 3 6 0 0.157244 -0.179172 -0.721980 4 6 0 -1.294984 -0.083795 -0.393131 5 6 0 1.118244 0.067154 0.483164 6 6 0 2.544023 -0.118163 -0.036640 7 7 0 0.876665 1.368179 1.078007 8 7 0 -1.941998 -0.949198 0.467733 9 7 0 -3.503553 0.444092 -0.279377 10 8 0 2.932548 -1.414344 -0.134262 11 8 0 3.269562 0.799371 -0.355950 12 1 0 -2.178262 1.589556 -1.522780 13 1 0 -3.985646 -1.091424 1.120737 14 1 0 0.403614 -1.163951 -1.145514 15 1 0 0.380876 0.564358 -1.495949 16 1 0 0.928635 -0.700181 1.242396 17 1 0 1.438821 1.481330 1.919344 18 1 0 1.181650 2.102077 0.437844 19 1 0 -1.524614 -1.729448 0.955422 20 1 0 3.823945 -1.399002 -0.511098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9378621 0.5328809 0.5039913 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 602.2078851525 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.754376789 A.U. after 16 cycles Convg = 0.6375D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008018725 RMS 0.001424635 Step number 25 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.69D+00 RLast= 2.50D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00121 0.00297 0.00426 0.00613 0.01766 Eigenvalues --- 0.01821 0.02286 0.02470 0.03037 0.03711 Eigenvalues --- 0.04033 0.04153 0.04254 0.04914 0.05576 Eigenvalues --- 0.05698 0.06226 0.06445 0.09887 0.13483 Eigenvalues --- 0.15230 0.15886 0.15968 0.16099 0.16301 Eigenvalues --- 0.16560 0.17905 0.19450 0.22124 0.23628 Eigenvalues --- 0.24070 0.24866 0.25454 0.28889 0.31946 Eigenvalues --- 0.33818 0.34356 0.34571 0.34812 0.35896 Eigenvalues --- 0.36441 0.43730 0.44027 0.44124 0.44180 Eigenvalues --- 0.46081 0.50100 0.51658 0.53729 0.55098 Eigenvalues --- 0.57491 0.61729 0.97278 1.044741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.837 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.00321 -1.00321 Cosine: 0.997 > 0.970 Length: 1.003 GDIIS step was calculated using 2 of the last 25 vectors. Maximum step size ( 0.354) exceeded in Quadratic search. -- Step size scaled by 0.882 Iteration 1 RMS(Cart)= 0.09471222 RMS(Int)= 0.00308262 Iteration 2 RMS(Cart)= 0.00454597 RMS(Int)= 0.00005464 Iteration 3 RMS(Cart)= 0.00000840 RMS(Int)= 0.00005445 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60096 -0.00127 0.00052 -0.00352 -0.00299 2.59798 R2 2.59816 0.00220 -0.00116 0.00365 0.00248 2.60064 R3 2.04369 0.00069 -0.00014 0.00122 0.00109 2.04478 R4 2.58016 0.00203 -0.00068 0.00355 0.00287 2.58303 R5 2.48739 -0.00168 0.00054 -0.00314 -0.00262 2.48477 R6 2.04203 0.00106 -0.00041 0.00230 0.00189 2.04393 R7 2.81956 0.00060 -0.00041 0.00039 -0.00002 2.81954 R8 2.94977 -0.00062 0.00490 -0.00965 -0.00475 2.94502 R9 2.07859 -0.00072 -0.00155 -0.00304 -0.00458 2.07400 R10 2.07171 0.00009 0.00004 0.00067 0.00071 2.07242 R11 2.61072 0.00286 -0.00063 0.00677 0.00616 2.61688 R12 2.88911 0.00030 -0.00211 0.00266 0.00055 2.88966 R13 2.74164 -0.00093 -0.00294 0.00559 0.00264 2.74429 R14 2.07112 0.00045 0.00093 0.00094 0.00187 2.07298 R15 2.56374 -0.00117 0.00525 0.00124 0.00649 2.57024 R16 2.29135 0.00007 -0.00084 -0.00225 -0.00309 2.28826 R17 1.92406 0.00011 -0.00070 0.00069 -0.00001 1.92405 R18 1.92848 -0.00093 0.00024 -0.00087 -0.00064 1.92784 R19 1.90932 -0.00051 0.00010 -0.00076 -0.00067 1.90865 R20 1.82906 0.00802 -0.00370 0.01265 0.00895 1.83802 A1 1.94535 0.00008 0.00030 -0.00046 -0.00021 1.94514 A2 2.21690 0.00029 -0.00105 0.00327 0.00223 2.21913 A3 2.12089 -0.00036 0.00073 -0.00272 -0.00198 2.11891 A4 1.95316 -0.00120 -0.00062 -0.00432 -0.00498 1.94817 A5 2.14035 -0.00021 0.00157 -0.00394 -0.00235 2.13799 A6 2.18968 0.00141 -0.00095 0.00827 0.00734 2.19702 A7 2.00311 -0.00039 0.00292 -0.00673 -0.00380 1.99931 A8 1.93918 -0.00042 0.00160 -0.00299 -0.00138 1.93780 A9 1.88682 0.00039 -0.00192 0.00607 0.00415 1.89097 A10 1.87619 0.00106 -0.00218 0.00925 0.00706 1.88325 A11 1.88856 -0.00023 0.00050 0.00159 0.00210 1.89066 A12 1.86469 -0.00045 -0.00119 -0.00740 -0.00859 1.85609 A13 2.30503 0.00026 -0.00023 0.00487 0.00463 2.30966 A14 1.82090 -0.00073 -0.00068 -0.00162 -0.00231 1.81859 A15 2.15691 0.00047 0.00098 -0.00310 -0.00214 2.15477 A16 1.86766 0.00189 0.00494 0.01829 0.02316 1.89082 A17 1.93430 0.00010 0.00672 -0.00322 0.00334 1.93764 A18 1.89425 -0.00060 -0.00484 -0.00054 -0.00523 1.88901 A19 1.98601 -0.00168 -0.00057 0.00158 0.00073 1.98674 A20 1.88810 -0.00047 -0.00246 -0.01845 -0.02087 1.86722 A21 1.89127 0.00076 -0.00412 0.00183 -0.00233 1.88894 A22 1.99034 -0.00679 -0.00946 -0.02122 -0.03069 1.95965 A23 2.16017 0.00378 0.01261 0.01435 0.02695 2.18712 A24 2.13253 0.00299 -0.00309 0.00696 0.00385 2.13638 A25 1.92466 -0.00090 -0.00411 -0.00516 -0.00929 1.91537 A26 1.91553 -0.00203 0.00892 -0.01032 -0.00143 1.91410 A27 1.84775 0.00067 -0.00395 -0.00320 -0.00719 1.84056 A28 1.87590 0.00052 0.00091 0.00206 0.00287 1.87877 A29 2.20369 -0.00038 -0.00179 -0.00167 -0.00356 2.20013 A30 2.20315 -0.00014 0.00112 0.00009 0.00111 2.20426 A31 1.82922 0.00136 0.00021 0.00476 0.00488 1.83410 A32 1.85107 0.00036 -0.00367 0.00209 -0.00158 1.84949 D1 3.10434 0.00064 0.00105 0.01525 0.01632 3.12066 D2 -0.00893 0.00056 -0.00149 0.00926 0.00776 -0.00118 D3 -0.02731 -0.00012 0.00348 0.00414 0.00761 -0.01970 D4 -3.14058 -0.00020 0.00093 -0.00185 -0.00096 -3.14154 D5 0.01882 -0.00115 -0.00161 -0.01661 -0.01828 0.00054 D6 -3.13209 -0.00043 -0.00389 -0.00617 -0.01012 3.14098 D7 0.01684 -0.00106 -0.00533 -0.01265 -0.01794 -0.00111 D8 -3.09422 -0.00093 -0.01265 -0.02889 -0.04146 -3.13568 D9 -3.12810 -0.00026 -0.00569 -0.00822 -0.01393 3.14116 D10 0.04403 -0.00013 -0.01302 -0.02445 -0.03744 0.00659 D11 -0.02160 0.00135 0.00424 0.01773 0.02196 0.00036 D12 3.12345 0.00053 0.00462 0.01318 0.01780 3.14125 D13 2.04878 -0.00051 -0.04293 -0.08564 -0.12858 1.92020 D14 -1.12575 -0.00044 -0.04000 -0.07861 -0.11860 -1.24435 D15 -2.10140 0.00028 -0.04239 -0.08070 -0.12311 -2.22451 D16 1.00725 0.00035 -0.03947 -0.07368 -0.11313 0.89413 D17 -0.06058 -0.00026 -0.04408 -0.08771 -0.13181 -0.19239 D18 3.04807 -0.00018 -0.04115 -0.08068 -0.12182 2.92625 D19 3.10895 0.00015 0.00363 -0.04404 -0.04048 3.06847 D20 -0.99974 -0.00061 0.01039 -0.03180 -0.02134 -1.02108 D21 1.07512 0.00000 0.00636 -0.03180 -0.02545 1.04967 D22 0.94220 0.00014 0.00120 -0.04262 -0.04148 0.90071 D23 3.11669 -0.00062 0.00796 -0.03038 -0.02235 3.09435 D24 -1.09163 -0.00000 0.00393 -0.03038 -0.02646 -1.11809 D25 -1.06583 0.00023 0.00346 -0.03951 -0.03612 -1.10195 D26 1.10867 -0.00052 0.01022 -0.02727 -0.01698 1.09168 D27 -3.09966 0.00009 0.00619 -0.02727 -0.02109 -3.12076 D28 -0.00427 0.00028 0.00393 0.00168 0.00561 0.00134 D29 3.10680 0.00014 0.01117 0.01787 0.02909 3.13589 D30 -3.12063 0.00021 0.00169 -0.00382 -0.00212 -3.12275 D31 -0.00956 0.00007 0.00893 0.01237 0.02136 0.01180 D32 -1.39915 0.00063 0.08127 -0.12427 -0.04293 -1.44208 D33 1.72474 -0.00013 0.08484 -0.11818 -0.03323 1.69151 D34 2.74139 0.00023 0.06959 -0.13439 -0.06482 2.67657 D35 -0.41791 -0.00053 0.07316 -0.12830 -0.05511 -0.47303 D36 0.63875 0.00068 0.07694 -0.12473 -0.04789 0.59085 D37 -2.52055 -0.00009 0.08051 -0.11863 -0.03819 -2.55874 D38 3.03986 0.00002 -0.01039 0.01278 0.00240 3.04226 D39 -1.21431 -0.00089 -0.01230 -0.00019 -0.01246 -1.22677 D40 -1.13766 0.00137 0.00052 0.03528 0.03577 -1.10189 D41 0.89136 0.00046 -0.00140 0.02231 0.02091 0.91227 D42 0.96320 0.00022 -0.00591 0.01420 0.00827 0.97147 D43 2.99222 -0.00068 -0.00783 0.00123 -0.00659 2.98562 D44 3.09398 -0.00024 0.00674 0.01440 0.02108 3.11506 D45 -0.03022 0.00050 0.00302 0.00833 0.01142 -0.01880 Item Value Threshold Converged? Maximum Force 0.008019 0.002500 NO RMS Force 0.001425 0.001667 YES Maximum Displacement 0.407048 0.010000 NO RMS Displacement 0.095285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136540 0.000000 3 C 2.622789 3.655407 0.000000 4 C 1.374791 2.221163 1.492038 0.000000 5 C 3.664089 4.446236 1.558437 2.566566 0.000000 6 C 4.968468 5.861108 2.503274 3.866604 1.529140 7 N 3.662837 4.672196 2.482162 3.007191 1.452214 8 N 2.177521 1.366881 2.534200 1.384795 3.274404 9 N 1.376201 1.314885 3.740704 2.273245 4.669025 10 O 5.697025 6.236769 3.117848 4.430725 2.401084 11 O 5.594144 6.775321 3.303277 4.679820 2.438271 12 H 1.082049 3.165192 3.042579 2.203967 4.066360 13 H 3.191361 1.081599 4.628833 3.253849 5.314151 14 H 3.354733 4.041660 1.097515 2.146131 2.164443 15 H 2.770207 4.314035 1.096676 2.111600 2.169386 16 H 4.024868 4.253984 2.168373 2.806776 1.096976 17 H 4.596726 5.389019 3.369816 3.912061 2.035804 18 H 3.878085 5.267521 2.764127 3.431304 2.036422 19 H 3.160801 2.124552 2.838186 2.143276 3.318880 20 H 6.519527 7.172602 3.907157 5.296662 3.224085 6 7 8 9 10 6 C 0.000000 7 N 2.498338 0.000000 8 N 4.614148 3.805930 0.000000 9 N 6.075072 4.643063 2.218521 0.000000 10 O 1.360111 3.641765 4.890759 6.676600 0.000000 11 O 1.210897 2.886707 5.608095 6.809832 2.254200 12 H 5.224518 3.860816 3.235530 2.148642 6.112449 13 H 6.723289 5.553629 2.151008 2.136778 6.981145 14 H 2.638964 3.405436 2.814421 4.327350 2.771367 15 H 2.740451 2.738013 3.395815 4.082503 3.575029 16 H 2.126404 2.075789 3.023431 4.767331 2.466961 17 H 2.736916 1.018164 4.520995 5.464025 3.792458 18 H 2.656977 1.020169 4.471373 5.016420 3.970832 19 H 4.520674 4.082196 1.010013 3.184242 4.537883 20 H 1.877174 4.336133 5.830431 7.561605 0.972636 11 12 13 14 15 11 O 0.000000 12 H 5.633284 0.000000 13 H 7.698747 4.181853 0.000000 14 H 3.553408 3.850981 4.909513 0.000000 15 H 3.158047 2.783711 5.356595 1.756342 0.000000 16 H 3.210616 4.650113 4.956134 2.497521 3.063483 17 H 3.021662 4.824557 6.173435 4.176240 3.685913 18 H 2.633986 3.793958 6.226328 3.711782 2.600422 19 H 5.631763 4.194765 2.544302 2.842262 3.854206 20 H 2.278363 6.845710 7.934310 3.522454 4.178437 16 17 18 19 20 16 H 0.000000 17 H 2.335384 0.000000 18 H 2.925778 1.622045 0.000000 19 H 2.778075 4.653252 4.861481 0.000000 20 H 3.398512 4.411626 4.509585 5.490047 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276321 -0.850637 -0.708193 2 6 0 3.267754 0.644893 0.451658 3 6 0 -0.149325 0.146234 -0.747057 4 6 0 1.299569 0.066407 -0.399912 5 6 0 -1.116481 -0.095041 0.450908 6 6 0 -2.549523 0.121878 -0.036541 7 7 0 -0.890892 -1.399507 1.047905 8 7 0 1.958709 1.025206 0.351020 9 7 0 3.493302 -0.486905 -0.178488 10 8 0 -2.898843 1.436353 -0.042273 11 8 0 -3.308001 -0.752699 -0.391643 12 1 0 2.162060 -1.756892 -1.288259 13 1 0 4.002109 1.226936 0.991846 14 1 0 -0.395437 1.120485 -1.188423 15 1 0 -0.361394 -0.604316 -1.518029 16 1 0 -0.917671 0.669619 1.211911 17 1 0 -1.464544 -1.499344 1.883138 18 1 0 -1.210094 -2.128900 0.410065 19 1 0 1.549669 1.859024 0.747959 20 1 0 -3.807665 1.470195 -0.387119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9228200 0.5356230 0.4990671 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4949462701 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.754694917 A.U. after 16 cycles Convg = 0.6187D-08 -V/T = 2.0091 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003631200 RMS 0.000660895 Step number 26 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.78D-01 RLast= 3.54D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00116 0.00269 0.00483 0.00625 0.01753 Eigenvalues --- 0.01803 0.02285 0.02471 0.03089 0.03689 Eigenvalues --- 0.04079 0.04194 0.04709 0.05375 0.05550 Eigenvalues --- 0.05755 0.06207 0.06493 0.09865 0.13397 Eigenvalues --- 0.15030 0.15482 0.15981 0.16004 0.16306 Eigenvalues --- 0.16429 0.18249 0.18904 0.22297 0.23562 Eigenvalues --- 0.23897 0.24493 0.25988 0.28483 0.31972 Eigenvalues --- 0.33771 0.34354 0.34623 0.34907 0.35682 Eigenvalues --- 0.36428 0.43774 0.44083 0.44105 0.44165 Eigenvalues --- 0.46011 0.49986 0.51891 0.53712 0.55132 Eigenvalues --- 0.57464 0.60321 0.79957 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 --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88300 1.08434 -1.36463 0.52372 -0.40799 DIIS coeff's: 0.28155 Cosine: 0.810 > 0.620 Length: 0.940 GDIIS step was calculated using 6 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.03557355 RMS(Int)= 0.00137604 Iteration 2 RMS(Cart)= 0.00162132 RMS(Int)= 0.00005438 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00005434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005434 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59798 0.00020 0.00007 0.00038 0.00046 2.59844 R2 2.60064 0.00058 0.00008 -0.00020 -0.00009 2.60055 R3 2.04478 0.00015 -0.00004 0.00013 0.00009 2.04486 R4 2.58303 0.00097 -0.00029 0.00181 0.00149 2.58452 R5 2.48477 -0.00044 0.00053 -0.00100 -0.00047 2.48430 R6 2.04393 0.00030 0.00001 0.00019 0.00020 2.04412 R7 2.81954 0.00040 -0.00035 0.00132 0.00096 2.82050 R8 2.94502 -0.00058 0.00110 -0.00129 -0.00019 2.94483 R9 2.07400 0.00069 -0.00061 0.00037 -0.00024 2.07376 R10 2.07242 0.00002 0.00024 0.00007 0.00031 2.07273 R11 2.61688 0.00035 -0.00032 0.00069 0.00036 2.61724 R12 2.88966 -0.00008 0.00144 -0.00129 0.00015 2.88981 R13 2.74429 -0.00045 0.00064 0.00007 0.00072 2.74500 R14 2.07298 -0.00020 -0.00015 0.00016 0.00001 2.07299 R15 2.57024 -0.00169 -0.00125 -0.00136 -0.00262 2.56762 R16 2.28826 0.00063 0.00101 0.00002 0.00103 2.28929 R17 1.92405 0.00047 0.00002 0.00075 0.00077 1.92482 R18 1.92784 -0.00011 -0.00074 0.00118 0.00045 1.92829 R19 1.90865 0.00003 0.00036 -0.00017 0.00019 1.90884 R20 1.83802 0.00363 -0.00001 0.00316 0.00315 1.84116 A1 1.94514 0.00023 0.00015 0.00122 0.00136 1.94650 A2 2.21913 0.00011 -0.00037 0.00040 0.00004 2.21917 A3 2.11891 -0.00034 0.00020 -0.00161 -0.00140 2.11751 A4 1.94817 0.00069 0.00002 0.00341 0.00335 1.95153 A5 2.13799 -0.00066 0.00056 -0.00326 -0.00269 2.13531 A6 2.19702 -0.00003 -0.00058 -0.00014 -0.00070 2.19632 A7 1.99931 0.00006 -0.00162 0.00181 0.00018 1.99949 A8 1.93780 -0.00048 -0.00055 -0.00092 -0.00147 1.93633 A9 1.89097 0.00024 -0.00040 -0.00105 -0.00145 1.88952 A10 1.88325 0.00042 -0.00101 0.00372 0.00268 1.88593 A11 1.89066 -0.00032 0.00059 -0.00237 -0.00178 1.88888 A12 1.85609 0.00008 0.00347 -0.00151 0.00195 1.85805 A13 2.30966 0.00025 0.00146 0.00008 0.00156 2.31122 A14 1.81859 0.00015 -0.00007 0.00082 0.00070 1.81929 A15 2.15477 -0.00040 -0.00138 -0.00086 -0.00223 2.15254 A16 1.89082 -0.00016 0.00721 0.00328 0.01045 1.90127 A17 1.93764 0.00038 -0.00069 0.00064 -0.00001 1.93763 A18 1.88901 -0.00016 0.00043 0.00117 0.00161 1.89062 A19 1.98674 -0.00112 -0.00491 -0.00784 -0.01281 1.97392 A20 1.86722 0.00064 0.00004 0.00063 0.00056 1.86778 A21 1.88894 0.00046 -0.00174 0.00246 0.00068 1.88962 A22 1.95965 -0.00085 0.00691 -0.00760 -0.00093 1.95873 A23 2.18712 -0.00099 -0.00354 0.00280 -0.00098 2.18614 A24 2.13638 0.00183 -0.00254 0.00471 0.00193 2.13831 A25 1.91537 0.00017 0.00285 -0.00355 -0.00068 1.91468 A26 1.91410 -0.00221 -0.00209 -0.00209 -0.00416 1.90993 A27 1.84056 0.00079 0.00018 -0.00160 -0.00138 1.83917 A28 1.87877 -0.00064 0.00026 -0.00316 -0.00291 1.87586 A29 2.20013 0.00065 0.00068 0.00210 0.00290 2.20304 A30 2.20426 -0.00001 -0.00122 0.00114 0.00003 2.20429 A31 1.83410 -0.00042 -0.00030 -0.00227 -0.00260 1.83150 A32 1.84949 0.00096 -0.00126 0.00404 0.00278 1.85227 D1 3.12066 0.00017 -0.00315 0.00902 0.00589 3.12655 D2 -0.00118 0.00012 -0.00333 0.00681 0.00350 0.00232 D3 -0.01970 0.00005 0.00104 0.00406 0.00511 -0.01459 D4 -3.14154 -0.00000 0.00086 0.00186 0.00272 -3.13881 D5 0.00054 0.00004 0.00298 0.00239 0.00536 0.00590 D6 3.14098 0.00015 -0.00096 0.00702 0.00609 -3.13612 D7 -0.00111 0.00028 -0.00063 0.01578 0.01515 0.01405 D8 -3.13568 0.00009 0.00452 0.00348 0.00798 -3.12769 D9 3.14116 0.00011 0.00193 0.00396 0.00590 -3.13613 D10 0.00659 -0.00009 0.00709 -0.00835 -0.00127 0.00532 D11 0.00036 -0.00020 -0.00138 -0.01112 -0.01252 -0.01216 D12 3.14125 -0.00002 -0.00406 0.00119 -0.00288 3.13838 D13 1.92020 -0.00012 0.01379 -0.02257 -0.00879 1.91141 D14 -1.24435 -0.00005 0.01402 -0.01999 -0.00598 -1.25033 D15 -2.22451 0.00011 0.01073 -0.01699 -0.00625 -2.23076 D16 0.89413 0.00018 0.01096 -0.01441 -0.00344 0.89069 D17 -0.19239 0.00008 0.01439 -0.01996 -0.00556 -0.19796 D18 2.92625 0.00015 0.01463 -0.01738 -0.00275 2.92349 D19 3.06847 0.00036 0.00267 -0.01536 -0.01268 3.05579 D20 -1.02108 -0.00092 0.00096 -0.02255 -0.02156 -1.04265 D21 1.04967 -0.00023 -0.00125 -0.01844 -0.01974 1.02992 D22 0.90071 0.00061 0.00531 -0.01830 -0.01297 0.88774 D23 3.09435 -0.00066 0.00361 -0.02549 -0.02185 3.07250 D24 -1.11809 0.00002 0.00139 -0.02139 -0.02003 -1.13812 D25 -1.10195 0.00047 0.00151 -0.01724 -0.01572 -1.11768 D26 1.09168 -0.00081 -0.00020 -0.02443 -0.02461 1.06708 D27 -3.12076 -0.00012 -0.00241 -0.02033 -0.02279 3.13964 D28 0.00134 -0.00023 0.00235 -0.01313 -0.01075 -0.00941 D29 3.13589 -0.00004 -0.00276 -0.00078 -0.00356 3.13233 D30 -3.12275 -0.00029 0.00213 -0.01509 -0.01291 -3.13566 D31 0.01180 -0.00009 -0.00297 -0.00274 -0.00572 0.00608 D32 -1.44208 0.00060 0.06480 0.03471 0.09952 -1.34256 D33 1.69151 -0.00025 0.08317 0.02326 0.10640 1.79791 D34 2.67657 0.00101 0.06370 0.03687 0.10066 2.77722 D35 -0.47303 0.00015 0.08207 0.02542 0.10753 -0.36549 D36 0.59085 0.00067 0.06901 0.03807 0.10705 0.69791 D37 -2.55874 -0.00018 0.08738 0.02663 0.11393 -2.44481 D38 3.04226 0.00047 -0.00565 0.00894 0.00329 3.04556 D39 -1.22677 0.00026 -0.00491 0.00382 -0.00110 -1.22787 D40 -1.10189 -0.00028 -0.00041 0.00798 0.00760 -1.09429 D41 0.91227 -0.00048 0.00034 0.00286 0.00321 0.91547 D42 0.97147 0.00015 -0.00469 0.00561 0.00091 0.97239 D43 2.98562 -0.00005 -0.00394 0.00049 -0.00348 2.98214 D44 3.11506 -0.00065 0.01220 -0.00429 0.00799 3.12305 D45 -0.01880 0.00019 -0.00536 0.00679 0.00135 -0.01746 Item Value Threshold Converged? Maximum Force 0.003631 0.002500 NO RMS Force 0.000661 0.001667 YES Maximum Displacement 0.223460 0.010000 NO RMS Displacement 0.035451 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134174 0.000000 3 C 2.624381 3.654211 0.000000 4 C 1.375033 2.219582 1.492547 0.000000 5 C 3.662291 4.441494 1.558339 2.567055 0.000000 6 C 4.977668 5.858902 2.512662 3.873401 1.529219 7 N 3.668682 4.685600 2.482377 3.019078 1.452594 8 N 2.178454 1.367668 2.533301 1.384984 3.276028 9 N 1.376153 1.314637 3.742627 2.274460 4.667382 10 O 5.655051 6.198806 3.067959 4.388035 2.399290 11 O 5.649425 6.800231 3.359118 4.725930 2.438206 12 H 1.082094 3.162828 3.044820 2.204250 4.064035 13 H 3.189246 1.081704 4.627025 3.252010 5.307996 14 H 3.356468 4.041692 1.097388 2.145437 2.166279 15 H 2.771434 4.312769 1.096840 2.111100 2.168085 16 H 4.012005 4.237726 2.169492 2.800053 1.096978 17 H 4.600434 5.400298 3.370196 3.922177 2.035972 18 H 3.897160 5.289756 2.761836 3.448123 2.034074 19 H 3.161765 2.126888 2.836310 2.143555 3.323401 20 H 6.496765 7.146724 3.880512 5.272146 3.225495 6 7 8 9 10 6 C 0.000000 7 N 2.488249 0.000000 8 N 4.614133 3.828981 0.000000 9 N 6.080821 4.654870 2.221496 0.000000 10 O 1.358726 3.651808 4.852867 6.638109 0.000000 11 O 1.211441 2.850577 5.633501 6.853261 2.254624 12 H 5.237874 3.857895 3.236442 2.147806 6.070144 13 H 6.717133 5.567864 2.150250 2.136264 6.945395 14 H 2.647698 3.406413 2.810379 4.329709 2.700866 15 H 2.758017 2.725446 3.394596 4.083979 3.521756 16 H 2.126897 2.076615 3.017756 4.752817 2.500007 17 H 2.720506 1.018572 4.543164 5.473397 3.827820 18 H 2.641271 1.020405 4.496494 5.041766 3.957472 19 H 4.516984 4.111048 1.010115 3.187523 4.504186 20 H 1.879054 4.341092 5.804329 7.539024 0.974302 11 12 13 14 15 11 O 0.000000 12 H 5.702101 0.000000 13 H 7.713619 4.179769 0.000000 14 H 3.614169 3.854026 4.909166 0.000000 15 H 3.245621 2.785931 5.355213 1.757656 0.000000 16 H 3.189136 4.637034 4.938016 2.508889 3.063541 17 H 2.942475 4.819977 6.185626 4.178215 3.675537 18 H 2.607869 3.806966 6.249300 3.703676 2.584710 19 H 5.643846 4.195652 2.545243 2.834900 3.851850 20 H 2.282231 6.824991 7.907604 3.481985 4.151946 16 17 18 19 20 16 H 0.000000 17 H 2.336279 0.000000 18 H 2.924482 1.621703 0.000000 19 H 2.781126 4.683392 4.886887 0.000000 20 H 3.421822 4.431800 4.494975 5.463273 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280775 0.823997 -0.737430 2 6 0 -3.265246 -0.617159 0.490815 3 6 0 0.145503 -0.176254 -0.744358 4 6 0 -1.303371 -0.081867 -0.398597 5 6 0 1.114605 0.118488 0.439867 6 6 0 2.551175 -0.132621 -0.020266 7 7 0 0.908958 1.459054 0.960078 8 7 0 -1.959736 -1.012134 0.390054 9 7 0 -3.495875 0.485143 -0.187425 10 8 0 2.850701 -1.456968 -0.070528 11 8 0 3.351925 0.727730 -0.313839 12 1 0 -2.168521 1.706711 -1.353175 13 1 0 -3.995909 -1.174010 1.061896 14 1 0 0.389436 -1.168505 -1.144603 15 1 0 0.355053 0.542338 -1.546090 16 1 0 0.905045 -0.598117 1.243561 17 1 0 1.485756 1.598383 1.787955 18 1 0 1.242854 2.142177 0.279575 19 1 0 -1.549847 -1.832387 0.813739 20 1 0 3.770346 -1.514622 -0.387062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9290642 0.5362067 0.4977363 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5274615165 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.754892078 A.U. after 16 cycles Convg = 0.6390D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002004557 RMS 0.000476642 Step number 27 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.06D+00 RLast= 2.69D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00113 0.00240 0.00463 0.00633 0.01745 Eigenvalues --- 0.01864 0.02283 0.02471 0.03231 0.03871 Eigenvalues --- 0.04118 0.04241 0.04905 0.05348 0.05529 Eigenvalues --- 0.05769 0.06350 0.07087 0.09843 0.12902 Eigenvalues --- 0.14677 0.15376 0.15976 0.16045 0.16296 Eigenvalues --- 0.16351 0.18333 0.19283 0.22457 0.23435 Eigenvalues --- 0.23780 0.25148 0.26316 0.28815 0.31267 Eigenvalues --- 0.33800 0.34338 0.34648 0.34883 0.35655 Eigenvalues --- 0.36227 0.43762 0.44080 0.44140 0.44197 Eigenvalues --- 0.45931 0.49932 0.52069 0.53624 0.55087 Eigenvalues --- 0.56962 0.58061 0.72374 1.025131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.24320 0.19677 -0.42866 -0.81180 0.99911 DIIS coeff's: -0.19862 Cosine: 0.600 > 0.500 Length: 1.927 GDIIS step was calculated using 6 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.06822849 RMS(Int)= 0.00161422 Iteration 2 RMS(Cart)= 0.00230738 RMS(Int)= 0.00008649 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00008646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008646 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59844 -0.00043 -0.00106 0.00003 -0.00100 2.59743 R2 2.60055 0.00097 0.00071 0.00070 0.00147 2.60202 R3 2.04486 0.00013 0.00029 -0.00007 0.00022 2.04508 R4 2.58452 0.00031 0.00069 0.00012 0.00076 2.58528 R5 2.48430 -0.00042 -0.00050 -0.00019 -0.00069 2.48361 R6 2.04412 0.00030 0.00060 0.00006 0.00066 2.04479 R7 2.82050 0.00018 -0.00020 0.00146 0.00127 2.82177 R8 2.94483 -0.00085 -0.00016 -0.00133 -0.00149 2.94335 R9 2.07376 0.00050 -0.00116 0.00131 0.00016 2.07392 R10 2.07273 -0.00001 0.00067 -0.00044 0.00023 2.07296 R11 2.61724 0.00072 0.00189 -0.00017 0.00168 2.61892 R12 2.88981 0.00063 0.00180 0.00134 0.00314 2.89295 R13 2.74500 -0.00034 -0.00186 0.00044 -0.00143 2.74358 R14 2.07299 0.00000 0.00063 0.00033 0.00095 2.07394 R15 2.56762 -0.00080 -0.00112 -0.00113 -0.00225 2.56537 R16 2.28929 -0.00046 -0.00060 0.00016 -0.00044 2.28885 R17 1.92482 0.00001 0.00029 0.00020 0.00049 1.92531 R18 1.92829 -0.00045 -0.00028 -0.00009 -0.00037 1.92792 R19 1.90884 -0.00014 0.00000 0.00016 0.00016 1.90900 R20 1.84116 0.00200 0.00340 -0.00029 0.00311 1.84428 A1 1.94650 -0.00029 -0.00022 -0.00053 -0.00075 1.94575 A2 2.21917 0.00022 0.00084 0.00018 0.00100 2.22017 A3 2.11751 0.00006 -0.00059 0.00036 -0.00025 2.11726 A4 1.95153 -0.00045 -0.00098 -0.00023 -0.00131 1.95022 A5 2.13531 0.00001 -0.00093 0.00005 -0.00083 2.13448 A6 2.19632 0.00045 0.00191 0.00022 0.00217 2.19849 A7 1.99949 -0.00036 -0.00509 0.00018 -0.00491 1.99458 A8 1.93633 -0.00017 -0.00136 -0.00262 -0.00395 1.93239 A9 1.88952 0.00034 0.00134 0.00233 0.00368 1.89321 A10 1.88593 0.00034 0.00284 0.00094 0.00375 1.88969 A11 1.88888 -0.00007 0.00148 -0.00083 0.00065 1.88952 A12 1.85805 -0.00006 0.00127 0.00001 0.00126 1.85931 A13 2.31122 0.00016 0.00363 0.00108 0.00471 2.31593 A14 1.81929 -0.00005 -0.00015 0.00029 0.00004 1.81933 A15 2.15254 -0.00011 -0.00339 -0.00124 -0.00463 2.14791 A16 1.90127 -0.00103 0.00400 -0.00329 0.00060 1.90187 A17 1.93763 -0.00010 -0.00256 -0.00250 -0.00524 1.93239 A18 1.89062 0.00013 -0.00446 0.00150 -0.00294 1.88768 A19 1.97392 0.00073 0.00714 -0.00583 0.00149 1.97541 A20 1.86778 0.00018 -0.00924 0.00912 0.00013 1.86791 A21 1.88962 0.00009 0.00405 0.00178 0.00598 1.89560 A22 1.95873 -0.00061 -0.00165 0.00005 -0.00157 1.95716 A23 2.18614 -0.00046 -0.00018 0.00009 -0.00006 2.18608 A24 2.13831 0.00107 0.00171 -0.00014 0.00161 2.13992 A25 1.91468 -0.00004 -0.00151 -0.00007 -0.00164 1.91304 A26 1.90993 -0.00165 -0.00659 -0.00591 -0.01256 1.89738 A27 1.83917 0.00053 -0.00428 0.00145 -0.00295 1.83622 A28 1.87586 0.00028 0.00023 0.00025 0.00056 1.87642 A29 2.20304 -0.00002 0.00025 0.00101 0.00154 2.20457 A30 2.20429 -0.00026 -0.00129 -0.00125 -0.00226 2.20204 A31 1.83150 0.00052 0.00117 0.00041 0.00156 1.83305 A32 1.85227 0.00070 0.00082 0.00315 0.00397 1.85624 D1 3.12655 0.00010 0.00591 0.00151 0.00749 3.13403 D2 0.00232 -0.00005 0.00142 -0.00686 -0.00544 -0.00312 D3 -0.01459 -0.00005 0.00208 0.00155 0.00366 -0.01092 D4 -3.13881 -0.00021 -0.00242 -0.00682 -0.00927 3.13510 D5 0.00590 -0.00030 -0.00288 -0.00092 -0.00379 0.00211 D6 -3.13612 -0.00016 0.00071 -0.00095 -0.00022 -3.13634 D7 0.01405 -0.00062 -0.00248 -0.01335 -0.01582 -0.00177 D8 -3.12769 -0.00032 0.00725 -0.00459 0.00264 -3.12505 D9 -3.13613 -0.00022 0.00030 -0.00815 -0.00786 3.13920 D10 0.00532 0.00008 0.01003 0.00060 0.01061 0.01592 D11 -0.01216 0.00056 0.00324 0.00876 0.01199 -0.00017 D12 3.13838 0.00015 0.00037 0.00335 0.00370 -3.14111 D13 1.91141 -0.00010 -0.03309 -0.01328 -0.04638 1.86503 D14 -1.25033 0.00009 -0.02780 -0.00355 -0.03136 -1.28169 D15 -2.23076 -0.00005 -0.03420 -0.01396 -0.04814 -2.27890 D16 0.89069 0.00013 -0.02891 -0.00423 -0.03313 0.85756 D17 -0.19796 -0.00002 -0.03263 -0.01403 -0.04666 -0.24461 D18 2.92349 0.00016 -0.02733 -0.00430 -0.03164 2.89185 D19 3.05579 -0.00037 -0.04013 -0.02553 -0.06561 2.99018 D20 -1.04265 -0.00025 -0.02978 -0.03703 -0.06689 -1.10954 D21 1.02992 -0.00011 -0.02909 -0.03539 -0.06448 0.96544 D22 0.88774 -0.00017 -0.03701 -0.02296 -0.05989 0.82785 D23 3.07250 -0.00004 -0.02666 -0.03446 -0.06118 3.01132 D24 -1.13812 0.00010 -0.02598 -0.03282 -0.05877 -1.19689 D25 -1.11768 -0.00023 -0.04067 -0.02303 -0.06365 -1.18132 D26 1.06708 -0.00010 -0.03033 -0.03453 -0.06493 1.00214 D27 3.13964 0.00004 -0.02964 -0.03289 -0.06252 3.07712 D28 -0.00941 0.00038 0.00057 0.01173 0.01230 0.00289 D29 3.13233 0.00009 -0.00903 0.00297 -0.00613 3.12620 D30 -3.13566 0.00024 -0.00355 0.00431 0.00084 -3.13482 D31 0.00608 -0.00005 -0.01315 -0.00446 -0.01758 -0.01151 D32 -1.34256 0.00061 0.11559 -0.00920 0.10658 -1.23598 D33 1.79791 -0.00031 0.10992 -0.00905 0.10088 1.89879 D34 2.77722 0.00100 0.11133 0.00057 0.11186 2.88909 D35 -0.36549 0.00008 0.10565 0.00072 0.10617 -0.25933 D36 0.69791 0.00033 0.10760 -0.00421 0.10349 0.80140 D37 -2.44481 -0.00058 0.10192 -0.00406 0.09779 -2.34702 D38 3.04556 0.00051 -0.00358 0.00338 -0.00028 3.04528 D39 -1.22787 0.00020 -0.01340 0.00176 -0.01165 -1.23952 D40 -1.09429 -0.00039 0.00465 -0.00710 -0.00236 -1.09664 D41 0.91547 -0.00070 -0.00517 -0.00871 -0.01372 0.90175 D42 0.97239 0.00034 0.00091 0.00191 0.00271 0.97510 D43 2.98214 0.00003 -0.00890 0.00029 -0.00866 2.97349 D44 3.12305 -0.00064 -0.00962 0.00181 -0.00754 3.11550 D45 -0.01746 0.00025 -0.00342 0.00166 -0.00202 -0.01948 Item Value Threshold Converged? Maximum Force 0.002005 0.002500 YES RMS Force 0.000477 0.001667 YES Maximum Displacement 0.200287 0.010000 NO RMS Displacement 0.067793 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135789 0.000000 3 C 2.627231 3.654722 0.000000 4 C 1.374502 2.221079 1.493217 0.000000 5 C 3.642369 4.442222 1.557551 2.562891 0.000000 6 C 4.982385 5.841217 2.513904 3.869020 1.530882 7 N 3.659959 4.750058 2.476638 3.043287 1.451839 8 N 2.178770 1.368069 2.531507 1.385873 3.282624 9 N 1.376929 1.314271 3.744064 2.274081 4.652195 10 O 5.587694 6.099985 3.004926 4.310358 2.398487 11 O 5.716831 6.828457 3.402026 4.770476 2.439491 12 H 1.082209 3.164175 3.050533 2.204396 4.034717 13 H 3.191528 1.082055 4.626596 3.253578 5.313435 14 H 3.367327 4.031176 1.097470 2.143268 2.168460 15 H 2.784230 4.317134 1.096962 2.114482 2.167968 16 H 3.946992 4.194545 2.166966 2.764538 1.097483 17 H 4.577193 5.453542 3.365234 3.936427 2.034377 18 H 3.939044 5.382085 2.751338 3.492963 2.024602 19 H 3.161622 2.128137 2.830535 2.143262 3.343825 20 H 6.453051 7.056940 3.835390 5.211688 3.228526 6 7 8 9 10 6 C 0.000000 7 N 2.490253 0.000000 8 N 4.589341 3.897158 0.000000 9 N 6.074686 4.676714 2.220548 0.000000 10 O 1.357535 3.666776 4.749660 6.554510 0.000000 11 O 1.211209 2.838346 5.645929 6.905939 2.254351 12 H 5.256333 3.805242 3.237120 2.148456 6.022850 13 H 6.692599 5.649916 2.150426 2.137405 6.837598 14 H 2.626248 3.401441 2.792758 4.332557 2.599627 15 H 2.791175 2.690248 3.393714 4.093987 3.485155 16 H 2.128809 2.080687 2.994532 4.685554 2.536458 17 H 2.722316 1.018831 4.603200 5.478156 3.876790 18 H 2.626821 1.020210 4.572247 5.113432 3.936455 19 H 4.478871 4.203807 1.010201 3.187137 4.386250 20 H 1.881893 4.357517 5.707934 7.474039 0.975949 11 12 13 14 15 11 O 0.000000 12 H 5.793320 0.000000 13 H 7.730045 4.181867 0.000000 14 H 3.628524 3.877142 4.892857 0.000000 15 H 3.341004 2.806635 5.357772 1.758649 0.000000 16 H 3.169057 4.563940 4.902016 2.532472 3.061558 17 H 2.897094 4.753221 6.260337 4.176899 3.648056 18 H 2.598847 3.815823 6.355516 3.674007 2.545339 19 H 5.629624 4.195786 2.546472 2.800267 3.843361 20 H 2.286683 6.808408 7.802719 3.395060 4.139056 16 17 18 19 20 16 H 0.000000 17 H 2.340818 0.000000 18 H 2.920860 1.619928 0.000000 19 H 2.795153 4.777243 4.966514 0.000000 20 H 3.450833 4.477405 4.477764 5.342075 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285270 0.829242 -0.715489 2 6 0 -3.256577 -0.632020 0.502242 3 6 0 0.145879 -0.166146 -0.748057 4 6 0 -1.302839 -0.077820 -0.397180 5 6 0 1.111131 0.174597 0.425888 6 6 0 2.544325 -0.160716 0.005030 7 7 0 0.946005 1.555616 0.842247 8 7 0 -1.947925 -1.015669 0.393357 9 7 0 -3.494316 0.479935 -0.156807 10 8 0 2.753623 -1.499553 -0.076286 11 8 0 3.408994 0.651189 -0.240296 12 1 0 -2.181469 1.721487 -1.319063 13 1 0 -3.980490 -1.201022 1.070598 14 1 0 0.395188 -1.168647 -1.118566 15 1 0 0.347104 0.529962 -1.571626 16 1 0 0.863767 -0.478427 1.272552 17 1 0 1.516602 1.734617 1.667107 18 1 0 1.326131 2.163872 0.116743 19 1 0 -1.530632 -1.840922 0.799963 20 1 0 3.676620 -1.616002 -0.371233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9069141 0.5410789 0.4967757 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7872004984 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755042860 A.U. after 12 cycles Convg = 0.7629D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000534347 RMS 0.000147825 Step number 28 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 3.37D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00142 0.00223 0.00477 0.00626 0.01743 Eigenvalues --- 0.01828 0.02285 0.02471 0.03326 0.03964 Eigenvalues --- 0.04119 0.04341 0.04755 0.05096 0.05523 Eigenvalues --- 0.05733 0.06335 0.06712 0.09786 0.12583 Eigenvalues --- 0.15097 0.15378 0.15970 0.16040 0.16291 Eigenvalues --- 0.16383 0.17541 0.19209 0.22428 0.23286 Eigenvalues --- 0.23676 0.24835 0.26224 0.28356 0.30593 Eigenvalues --- 0.33773 0.34352 0.34557 0.34766 0.35617 Eigenvalues --- 0.36132 0.43777 0.44095 0.44147 0.44215 Eigenvalues --- 0.45875 0.49972 0.52146 0.53634 0.55055 Eigenvalues --- 0.56560 0.57899 0.72042 1.025791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.491 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.99027 0.09212 -0.02577 -0.23029 0.17366 Cosine: 0.931 > 0.500 Length: 1.029 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01208535 RMS(Int)= 0.00005324 Iteration 2 RMS(Cart)= 0.00006974 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59743 -0.00003 -0.00022 0.00000 -0.00022 2.59721 R2 2.60202 0.00043 0.00035 0.00073 0.00107 2.60309 R3 2.04508 -0.00005 0.00009 -0.00018 -0.00008 2.04499 R4 2.58528 0.00012 0.00041 0.00019 0.00060 2.58587 R5 2.48361 -0.00021 -0.00029 -0.00043 -0.00072 2.48289 R6 2.04479 0.00004 0.00020 0.00003 0.00023 2.04502 R7 2.82177 0.00004 0.00015 0.00017 0.00031 2.82209 R8 2.94335 0.00006 -0.00123 0.00115 -0.00008 2.94326 R9 2.07392 0.00007 0.00002 0.00017 0.00019 2.07411 R10 2.07296 -0.00013 0.00006 -0.00038 -0.00033 2.07263 R11 2.61892 0.00024 0.00049 0.00043 0.00091 2.61983 R12 2.89295 0.00039 0.00043 0.00098 0.00141 2.89436 R13 2.74358 0.00032 0.00080 0.00061 0.00141 2.74499 R14 2.07394 -0.00018 -0.00009 -0.00052 -0.00061 2.07333 R15 2.56537 0.00005 -0.00086 -0.00004 -0.00090 2.56447 R16 2.28885 -0.00024 0.00008 -0.00028 -0.00020 2.28865 R17 1.92531 -0.00005 0.00020 -0.00007 0.00013 1.92544 R18 1.92792 -0.00007 -0.00004 0.00016 0.00012 1.92804 R19 1.90900 -0.00014 -0.00004 -0.00026 -0.00030 1.90870 R20 1.84428 0.00036 0.00146 0.00026 0.00172 1.84600 A1 1.94575 -0.00005 0.00005 -0.00006 -0.00002 1.94574 A2 2.22017 0.00009 0.00033 0.00046 0.00078 2.22095 A3 2.11726 -0.00004 -0.00037 -0.00040 -0.00077 2.11649 A4 1.95022 0.00001 0.00013 0.00012 0.00024 1.95046 A5 2.13448 -0.00006 -0.00065 -0.00038 -0.00103 2.13344 A6 2.19849 0.00005 0.00052 0.00026 0.00078 2.19927 A7 1.99458 0.00007 -0.00073 0.00085 0.00012 1.99470 A8 1.93239 -0.00019 -0.00048 -0.00060 -0.00107 1.93131 A9 1.89321 0.00008 0.00046 -0.00020 0.00026 1.89346 A10 1.88969 0.00028 0.00101 0.00324 0.00425 1.89394 A11 1.88952 -0.00025 -0.00013 -0.00280 -0.00293 1.88659 A12 1.85931 -0.00002 -0.00010 -0.00068 -0.00078 1.85853 A13 2.31593 0.00004 0.00039 0.00026 0.00065 2.31658 A14 1.81933 -0.00005 0.00006 -0.00009 -0.00003 1.81930 A15 2.14791 0.00001 -0.00045 -0.00016 -0.00061 2.14730 A16 1.90187 -0.00005 0.00120 -0.00114 0.00006 1.90193 A17 1.93239 -0.00001 -0.00108 0.00035 -0.00071 1.93168 A18 1.88768 0.00003 0.00082 -0.00098 -0.00017 1.88751 A19 1.97541 0.00014 -0.00092 0.00230 0.00143 1.97684 A20 1.86791 -0.00001 -0.00065 0.00106 0.00041 1.86832 A21 1.89560 -0.00010 0.00068 -0.00172 -0.00104 1.89455 A22 1.95716 -0.00017 0.00006 -0.00117 -0.00112 1.95603 A23 2.18608 -0.00037 -0.00103 -0.00049 -0.00153 2.18456 A24 2.13992 0.00053 0.00097 0.00160 0.00256 2.14248 A25 1.91304 0.00001 0.00024 -0.00002 0.00020 1.91325 A26 1.89738 0.00010 -0.00205 0.00193 -0.00014 1.89724 A27 1.83622 -0.00005 0.00028 -0.00076 -0.00051 1.83572 A28 1.87642 0.00005 -0.00026 0.00002 -0.00023 1.87618 A29 2.20457 -0.00003 0.00037 -0.00033 0.00006 2.20463 A30 2.20204 -0.00001 -0.00013 0.00030 0.00018 2.20222 A31 1.83305 0.00005 0.00001 0.00003 0.00004 1.83309 A32 1.85624 0.00008 0.00082 0.00036 0.00118 1.85742 D1 3.13403 0.00008 0.00113 0.00168 0.00281 3.13685 D2 -0.00312 0.00011 0.00107 0.00156 0.00263 -0.00050 D3 -0.01092 0.00001 0.00013 0.00049 0.00063 -0.01030 D4 3.13510 0.00004 0.00008 0.00037 0.00045 3.13555 D5 0.00211 -0.00001 -0.00024 0.00028 0.00004 0.00216 D6 -3.13634 0.00005 0.00069 0.00138 0.00207 -3.13427 D7 -0.00177 0.00016 0.00143 0.00316 0.00459 0.00282 D8 -3.12505 0.00008 0.00077 0.00340 0.00416 -3.12089 D9 3.13920 0.00004 0.00089 -0.00040 0.00050 3.13970 D10 0.01592 -0.00004 0.00023 -0.00016 0.00007 0.01599 D11 -0.00017 -0.00009 -0.00074 -0.00211 -0.00285 -0.00302 D12 -3.14111 0.00003 -0.00017 0.00160 0.00143 -3.13969 D13 1.86503 -0.00016 0.00087 -0.00970 -0.00883 1.85620 D14 -1.28169 -0.00020 0.00095 -0.00956 -0.00862 -1.29031 D15 -2.27890 0.00012 0.00130 -0.00525 -0.00395 -2.28285 D16 0.85756 0.00009 0.00138 -0.00512 -0.00374 0.85383 D17 -0.24461 0.00004 0.00118 -0.00653 -0.00535 -0.24996 D18 2.89185 0.00001 0.00126 -0.00639 -0.00513 2.88672 D19 2.99018 -0.00007 -0.00341 -0.00757 -0.01096 2.97922 D20 -1.10954 0.00007 -0.00437 -0.00520 -0.00959 -1.11913 D21 0.96544 -0.00004 -0.00369 -0.00769 -0.01138 0.95406 D22 0.82785 -0.00009 -0.00307 -0.00986 -0.01291 0.81494 D23 3.01132 0.00005 -0.00403 -0.00750 -0.01154 2.99978 D24 -1.19689 -0.00006 -0.00335 -0.00998 -0.01333 -1.21022 D25 -1.18132 -0.00009 -0.00340 -0.00929 -0.01267 -1.19399 D26 1.00214 0.00005 -0.00436 -0.00693 -0.01130 0.99084 D27 3.07712 -0.00006 -0.00368 -0.00941 -0.01309 3.06403 D28 0.00289 -0.00016 -0.00146 -0.00274 -0.00420 -0.00131 D29 3.12620 -0.00008 -0.00078 -0.00299 -0.00377 3.12243 D30 -3.13482 -0.00013 -0.00152 -0.00284 -0.00436 -3.13918 D31 -0.01151 -0.00005 -0.00084 -0.00309 -0.00394 -0.01544 D32 -1.23598 0.00017 -0.01121 0.00458 -0.00664 -1.24262 D33 1.89879 -0.00021 -0.01074 -0.00509 -0.01583 1.88296 D34 2.88909 0.00012 -0.01012 0.00336 -0.00676 2.88233 D35 -0.25933 -0.00026 -0.00965 -0.00631 -0.01596 -0.27528 D36 0.80140 0.00017 -0.01000 0.00341 -0.00659 0.79481 D37 -2.34702 -0.00021 -0.00953 -0.00626 -0.01579 -2.36280 D38 3.04528 -0.00006 0.00245 -0.01026 -0.00782 3.03745 D39 -1.23952 -0.00006 0.00173 -0.01013 -0.00839 -1.24791 D40 -1.09664 -0.00004 0.00257 -0.00982 -0.00724 -1.10389 D41 0.90175 -0.00003 0.00186 -0.00969 -0.00781 0.89393 D42 0.97510 -0.00003 0.00168 -0.00822 -0.00656 0.96854 D43 2.97349 -0.00002 0.00096 -0.00809 -0.00713 2.96636 D44 3.11550 -0.00012 0.00060 -0.00539 -0.00479 3.11071 D45 -0.01948 0.00025 0.00019 0.00399 0.00417 -0.01531 Item Value Threshold Converged? Maximum Force 0.000534 0.002500 YES RMS Force 0.000148 0.001667 YES Maximum Displacement 0.040903 0.010000 NO RMS Displacement 0.012098 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.135981 0.000000 3 C 2.627648 3.655168 0.000000 4 C 1.374383 2.221535 1.493384 0.000000 5 C 3.639469 4.442980 1.557507 2.563095 0.000000 6 C 4.983507 5.839008 2.514526 3.869050 1.531627 7 N 3.659131 4.760090 2.476597 3.048349 1.452585 8 N 2.179031 1.368386 2.531654 1.386357 3.286829 9 N 1.377497 1.313890 3.744760 2.274439 4.650473 10 O 5.587047 6.089345 3.008146 4.307450 2.397835 11 O 5.715249 6.826857 3.395355 4.767416 2.439130 12 H 1.082164 3.164024 3.051879 2.204668 4.030097 13 H 3.192038 1.082177 4.626700 3.253917 5.314860 14 H 3.367889 4.030931 1.097573 2.142724 2.171674 15 H 2.785665 4.318000 1.096788 2.114687 2.165606 16 H 3.936357 4.188553 2.166563 2.759668 1.097161 17 H 4.571340 5.457308 3.365093 3.937520 2.035224 18 H 3.951585 5.400526 2.755213 3.505990 2.025208 19 H 3.161710 2.128326 2.830551 2.143669 3.352449 20 H 6.453680 7.046278 3.837172 5.208748 3.229552 6 7 8 9 10 6 C 0.000000 7 N 2.492669 0.000000 8 N 4.587511 3.911691 0.000000 9 N 6.074434 4.680571 2.220684 0.000000 10 O 1.357060 3.666959 4.738706 6.549108 0.000000 11 O 1.211101 2.841540 5.644068 6.905149 2.255402 12 H 5.259807 3.797033 3.237515 2.148472 6.027793 13 H 6.689071 5.662620 2.150215 2.137584 6.823081 14 H 2.625319 3.403209 2.790479 4.333139 2.605159 15 H 2.795507 2.682191 3.393597 4.095699 3.497113 16 H 2.129529 2.080334 2.995230 4.675168 2.533519 17 H 2.728327 1.018897 4.613240 5.475311 3.877678 18 H 2.626271 1.020273 4.591106 5.129862 3.936101 19 H 4.476650 4.224449 1.010043 3.187037 4.371178 20 H 1.882935 4.360519 5.696224 7.469719 0.976859 11 12 13 14 15 11 O 0.000000 12 H 5.792776 0.000000 13 H 7.728428 4.182055 0.000000 14 H 3.617031 3.879473 4.891791 0.000000 15 H 3.333739 2.809800 5.358317 1.758080 0.000000 16 H 3.172608 4.551335 4.897276 2.541033 3.059115 17 H 2.911484 4.740853 6.266851 4.180110 3.642601 18 H 2.594020 3.823500 6.375631 3.674820 2.542276 19 H 5.628274 4.196108 2.545900 2.796076 3.842419 20 H 2.290001 6.815675 7.787642 3.394969 4.150166 16 17 18 19 20 16 H 0.000000 17 H 2.338315 0.000000 18 H 2.920148 1.619717 0.000000 19 H 2.805726 4.795495 4.987030 0.000000 20 H 3.450878 4.483589 4.478785 5.325047 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285668 0.837343 -0.703094 2 6 0 -3.254914 -0.639636 0.497534 3 6 0 0.146468 -0.156149 -0.750304 4 6 0 -1.302534 -0.073484 -0.398513 5 6 0 1.111311 0.179479 0.425392 6 6 0 2.544074 -0.164656 0.007490 7 7 0 0.951394 1.561991 0.841432 8 7 0 -1.946979 -1.023806 0.378380 9 7 0 -3.494053 0.480380 -0.146425 10 8 0 2.746446 -1.504623 -0.064248 11 8 0 3.408378 0.643344 -0.251120 12 1 0 -2.183608 1.738479 -1.293533 13 1 0 -3.977397 -1.217381 1.059082 14 1 0 0.395941 -1.154625 -1.131714 15 1 0 0.346805 0.548012 -1.566984 16 1 0 0.858031 -0.471224 1.271676 17 1 0 1.515382 1.736832 1.671793 18 1 0 1.342891 2.168106 0.120106 19 1 0 -1.529943 -1.856173 0.770085 20 1 0 3.668351 -1.629134 -0.362308 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8974491 0.5418364 0.4966476 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7027200382 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755058086 A.U. after 11 cycles Convg = 0.7722D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000445060 RMS 0.000071529 Step number 29 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.46D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00139 0.00160 0.00479 0.00567 0.01730 Eigenvalues --- 0.01830 0.02285 0.02470 0.03680 0.04008 Eigenvalues --- 0.04243 0.04530 0.04956 0.05013 0.05527 Eigenvalues --- 0.05923 0.06297 0.06607 0.09892 0.13127 Eigenvalues --- 0.14956 0.15451 0.15974 0.16088 0.16335 Eigenvalues --- 0.16416 0.17458 0.19124 0.22455 0.23279 Eigenvalues --- 0.23680 0.24989 0.26417 0.28327 0.30499 Eigenvalues --- 0.34050 0.34356 0.34670 0.34940 0.36098 Eigenvalues --- 0.36632 0.43733 0.44083 0.44150 0.44239 Eigenvalues --- 0.45895 0.50010 0.51988 0.53630 0.55082 Eigenvalues --- 0.57145 0.58173 0.74265 1.024861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.15444 -0.02231 -0.21351 0.00439 0.05139 DIIS coeff's: 0.07017 -0.13043 0.02244 0.06341 Cosine: 0.655 > 0.500 Length: 1.651 GDIIS step was calculated using 9 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.01639399 RMS(Int)= 0.00015669 Iteration 2 RMS(Cart)= 0.00019581 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59721 -0.00002 -0.00012 -0.00005 -0.00017 2.59704 R2 2.60309 0.00007 0.00041 0.00030 0.00069 2.60379 R3 2.04499 -0.00005 -0.00000 -0.00010 -0.00010 2.04489 R4 2.58587 -0.00012 0.00009 -0.00008 0.00002 2.58589 R5 2.48289 0.00006 -0.00020 0.00001 -0.00019 2.48271 R6 2.04502 -0.00002 0.00007 0.00003 0.00010 2.04512 R7 2.82209 -0.00007 0.00033 -0.00032 0.00001 2.82209 R8 2.94326 -0.00001 -0.00080 0.00009 -0.00072 2.94255 R9 2.07411 -0.00000 0.00036 -0.00016 0.00020 2.07431 R10 2.07263 0.00000 -0.00019 -0.00002 -0.00020 2.07243 R11 2.61983 -0.00004 0.00017 0.00015 0.00032 2.62015 R12 2.89436 -0.00001 0.00050 -0.00003 0.00047 2.89483 R13 2.74499 -0.00017 0.00064 -0.00005 0.00059 2.74558 R14 2.07333 -0.00001 -0.00011 -0.00023 -0.00034 2.07300 R15 2.56447 0.00022 -0.00034 -0.00004 -0.00038 2.56409 R16 2.28865 -0.00012 -0.00002 -0.00014 -0.00016 2.28849 R17 1.92544 -0.00010 0.00002 -0.00014 -0.00012 1.92532 R18 1.92804 -0.00006 -0.00005 -0.00007 -0.00011 1.92792 R19 1.90870 0.00001 -0.00006 0.00000 -0.00006 1.90865 R20 1.84600 -0.00045 0.00031 -0.00004 0.00028 1.84627 A1 1.94574 -0.00006 -0.00016 -0.00019 -0.00036 1.94538 A2 2.22095 0.00002 0.00024 0.00019 0.00043 2.22138 A3 2.11649 0.00005 -0.00008 -0.00000 -0.00008 2.11641 A4 1.95046 -0.00002 -0.00020 -0.00001 -0.00020 1.95026 A5 2.13344 0.00005 -0.00011 -0.00005 -0.00017 2.13328 A6 2.19927 -0.00002 0.00031 0.00006 0.00037 2.19963 A7 1.99470 -0.00007 0.00015 -0.00070 -0.00055 1.99415 A8 1.93131 0.00004 -0.00055 -0.00017 -0.00072 1.93059 A9 1.89346 0.00002 0.00063 0.00032 0.00095 1.89441 A10 1.89394 -0.00001 0.00083 0.00065 0.00148 1.89542 A11 1.88659 0.00001 -0.00062 -0.00031 -0.00092 1.88567 A12 1.85853 0.00001 -0.00052 0.00026 -0.00025 1.85829 A13 2.31658 0.00000 0.00007 0.00031 0.00038 2.31696 A14 1.81930 0.00003 -0.00002 0.00012 0.00011 1.81941 A15 2.14730 -0.00003 -0.00006 -0.00043 -0.00049 2.14681 A16 1.90193 -0.00006 -0.00092 -0.00018 -0.00108 1.90085 A17 1.93168 -0.00000 -0.00065 -0.00106 -0.00167 1.93001 A18 1.88751 0.00004 0.00086 0.00079 0.00164 1.88915 A19 1.97684 -0.00003 -0.00077 -0.00049 -0.00129 1.97555 A20 1.86832 0.00008 0.00163 0.00103 0.00261 1.87093 A21 1.89455 -0.00002 0.00006 0.00005 0.00008 1.89463 A22 1.95603 0.00009 -0.00013 0.00024 0.00010 1.95613 A23 2.18456 -0.00004 -0.00039 -0.00071 -0.00111 2.18345 A24 2.14248 -0.00005 0.00053 0.00046 0.00098 2.14346 A25 1.91325 -0.00005 0.00018 -0.00030 -0.00011 1.91313 A26 1.89724 -0.00001 -0.00092 -0.00028 -0.00119 1.89606 A27 1.83572 0.00005 0.00071 0.00045 0.00118 1.83689 A28 1.87618 0.00005 0.00017 -0.00001 0.00013 1.87631 A29 2.20463 -0.00001 0.00008 -0.00002 0.00002 2.20465 A30 2.20222 -0.00003 -0.00015 0.00003 -0.00017 2.20204 A31 1.83309 0.00001 0.00023 0.00009 0.00031 1.83341 A32 1.85742 -0.00005 0.00054 -0.00019 0.00035 1.85777 D1 3.13685 0.00000 0.00020 0.00119 0.00138 3.13823 D2 -0.00050 -0.00004 -0.00062 0.00007 -0.00055 -0.00105 D3 -0.01030 0.00001 -0.00032 0.00079 0.00046 -0.00983 D4 3.13555 -0.00003 -0.00114 -0.00033 -0.00147 3.13408 D5 0.00216 -0.00003 -0.00076 -0.00016 -0.00092 0.00124 D6 -3.13427 -0.00003 -0.00027 0.00022 -0.00006 -3.13433 D7 0.00282 -0.00011 -0.00237 -0.00014 -0.00251 0.00031 D8 -3.12089 -0.00004 -0.00095 -0.00013 -0.00107 -3.12196 D9 3.13970 -0.00004 -0.00134 -0.00070 -0.00204 3.13766 D10 0.01599 0.00003 0.00008 -0.00068 -0.00060 0.01539 D11 -0.00302 0.00008 0.00191 0.00018 0.00209 -0.00093 D12 -3.13969 0.00001 0.00084 0.00076 0.00160 -3.13809 D13 1.85620 -0.00004 0.00183 -0.01059 -0.00876 1.84744 D14 -1.29031 0.00001 0.00277 -0.00930 -0.00652 -1.29683 D15 -2.28285 -0.00008 0.00262 -0.01038 -0.00776 -2.29061 D16 0.85383 -0.00003 0.00356 -0.00909 -0.00553 0.84830 D17 -0.24996 -0.00003 0.00206 -0.00997 -0.00790 -0.25786 D18 2.88672 0.00002 0.00300 -0.00867 -0.00567 2.88105 D19 2.97922 0.00004 -0.00309 -0.00574 -0.00884 2.97038 D20 -1.11913 -0.00004 -0.00518 -0.00722 -0.01238 -1.13151 D21 0.95406 -0.00004 -0.00496 -0.00729 -0.01225 0.94181 D22 0.81494 0.00005 -0.00312 -0.00553 -0.00866 0.80628 D23 2.99978 -0.00003 -0.00520 -0.00700 -0.01219 2.98758 D24 -1.21022 -0.00003 -0.00498 -0.00708 -0.01207 -1.22229 D25 -1.19399 0.00003 -0.00263 -0.00601 -0.00865 -1.20265 D26 0.99084 -0.00005 -0.00471 -0.00749 -0.01219 0.97865 D27 3.06403 -0.00005 -0.00449 -0.00756 -0.01206 3.05197 D28 -0.00131 0.00009 0.00173 0.00004 0.00176 0.00045 D29 3.12243 0.00002 0.00030 0.00002 0.00033 3.12276 D30 -3.13918 0.00005 0.00102 -0.00094 0.00007 -3.13911 D31 -0.01544 -0.00002 -0.00041 -0.00096 -0.00136 -0.01680 D32 -1.24262 -0.00007 -0.02685 -0.00378 -0.03066 -1.27327 D33 1.88296 -0.00006 -0.02782 -0.00463 -0.03246 1.85050 D34 2.88233 0.00000 -0.02488 -0.00193 -0.02680 2.85553 D35 -0.27528 0.00000 -0.02585 -0.00278 -0.02860 -0.30388 D36 0.79481 -0.00001 -0.02546 -0.00239 -0.02787 0.76694 D37 -2.36280 -0.00001 -0.02644 -0.00324 -0.02967 -2.39247 D38 3.03745 -0.00002 0.00109 -0.01142 -0.01032 3.02713 D39 -1.24791 0.00000 0.00156 -0.01119 -0.00963 -1.25754 D40 -1.10389 -0.00012 -0.00110 -0.01280 -0.01392 -1.11781 D41 0.89393 -0.00010 -0.00063 -0.01258 -0.01323 0.88071 D42 0.96854 -0.00005 0.00038 -0.01179 -0.01139 0.95715 D43 2.96636 -0.00003 0.00086 -0.01156 -0.01070 2.95566 D44 3.11071 0.00005 0.00042 0.00079 0.00116 3.11187 D45 -0.01531 0.00005 0.00127 0.00163 0.00294 -0.01237 Item Value Threshold Converged? Maximum Force 0.000445 0.002500 YES RMS Force 0.000072 0.001667 YES Maximum Displacement 0.067050 0.010000 NO RMS Displacement 0.016376 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136454 0.000000 3 C 2.627791 3.655227 0.000000 4 C 1.374296 2.221786 1.493388 0.000000 5 C 3.635486 4.443624 1.557129 2.562326 0.000000 6 C 4.982222 5.836088 2.513448 3.867305 1.531876 7 N 3.657156 4.772226 2.475106 3.052618 1.452898 8 N 2.179193 1.368395 2.531470 1.386525 3.288866 9 N 1.377865 1.313791 3.744860 2.274395 4.647774 10 O 5.596967 6.086186 3.024860 4.315178 2.397963 11 O 5.704977 6.821263 3.380269 4.757201 2.438595 12 H 1.082110 3.164341 3.052540 2.204772 4.024067 13 H 3.192627 1.082232 4.626628 3.254167 5.316746 14 H 3.369361 4.029239 1.097680 2.142294 2.172527 15 H 2.787680 4.318736 1.096680 2.115309 2.164503 16 H 3.925456 4.183678 2.167332 2.755063 1.096983 17 H 4.562461 5.461101 3.363352 3.936296 2.035375 18 H 3.965311 5.422085 2.757298 3.519273 2.024618 19 H 3.161786 2.128318 2.830016 2.143708 3.357120 20 H 6.462919 7.041763 3.849375 5.214305 3.229999 6 7 8 9 10 6 C 0.000000 7 N 2.492080 0.000000 8 N 4.584023 3.924729 0.000000 9 N 6.072188 4.684638 2.220461 0.000000 10 O 1.356860 3.663275 4.735278 6.552497 0.000000 11 O 1.211014 2.842947 5.637239 6.897474 2.255752 12 H 5.259864 3.786599 3.237702 2.148712 6.043625 13 H 6.685708 5.678434 2.150172 2.137738 6.815108 14 H 2.621660 3.402294 2.787715 4.333504 2.627717 15 H 2.797744 2.673995 3.393501 4.097432 3.524545 16 H 2.131585 2.080530 2.994809 4.664651 2.525971 17 H 2.733507 1.018833 4.619563 5.470401 3.869097 18 H 2.618933 1.020214 4.609248 5.148643 3.931735 19 H 4.472119 4.241576 1.010013 3.186814 4.361053 20 H 1.883103 4.357743 5.690717 7.472588 0.977004 11 12 13 14 15 11 O 0.000000 12 H 5.781122 0.000000 13 H 7.724623 4.182501 0.000000 14 H 3.595824 3.882941 4.889068 0.000000 15 H 3.314275 2.813318 5.358683 1.757918 0.000000 16 H 3.180577 4.537960 4.894422 2.548073 3.058610 17 H 2.932288 4.724740 6.274520 4.180306 3.637489 18 H 2.579684 3.831938 6.399552 3.672385 2.539011 19 H 5.622571 4.196230 2.545786 2.791198 3.841278 20 H 2.291081 6.831790 7.778093 3.408895 4.173897 16 17 18 19 20 16 H 0.000000 17 H 2.334466 0.000000 18 H 2.918977 1.620348 0.000000 19 H 2.812732 4.807729 5.004461 0.000000 20 H 3.446542 4.479251 4.472988 5.312284 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286285 0.852153 -0.681385 2 6 0 -3.254042 -0.654388 0.484040 3 6 0 0.146162 -0.139379 -0.754535 4 6 0 -1.302724 -0.065603 -0.400281 5 6 0 1.110363 0.178917 0.425996 6 6 0 2.541937 -0.167494 0.004998 7 7 0 0.957549 1.559445 0.852263 8 7 0 -1.945757 -1.034241 0.355167 9 7 0 -3.493952 0.481284 -0.131377 10 8 0 2.748815 -1.507573 -0.044592 11 8 0 3.400212 0.639789 -0.274670 12 1 0 -2.185415 1.767693 -1.249343 13 1 0 -3.975789 -1.246756 1.031222 14 1 0 0.396486 -1.130897 -1.153446 15 1 0 0.345501 0.578846 -1.558976 16 1 0 0.851927 -0.476648 1.266721 17 1 0 1.512541 1.721813 1.691096 18 1 0 1.363223 2.167270 0.140355 19 1 0 -1.527756 -1.875432 0.726380 20 1 0 3.669718 -1.634289 -0.345289 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8897060 0.5425369 0.4965578 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6759690851 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755064735 A.U. after 11 cycles Convg = 0.9236D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000542496 RMS 0.000092737 Step number 30 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.58D+00 RLast= 8.65D-02 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00081 0.00163 0.00482 0.00541 0.01725 Eigenvalues --- 0.01829 0.02289 0.02474 0.03738 0.03951 Eigenvalues --- 0.04250 0.04540 0.05019 0.05077 0.05529 Eigenvalues --- 0.05944 0.06521 0.06574 0.09907 0.13536 Eigenvalues --- 0.15157 0.15568 0.15979 0.16198 0.16418 Eigenvalues --- 0.16590 0.17408 0.19104 0.22469 0.23388 Eigenvalues --- 0.23728 0.25538 0.26487 0.28702 0.30876 Eigenvalues --- 0.34046 0.34375 0.34674 0.34957 0.36129 Eigenvalues --- 0.38047 0.43717 0.44060 0.44152 0.44172 Eigenvalues --- 0.45986 0.49819 0.52067 0.53615 0.55050 Eigenvalues --- 0.57494 0.59867 0.75836 1.025571000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.42804 -0.17398 -0.21913 0.00277 -0.02890 DIIS coeff's: 0.08659 -0.19958 0.10494 0.01352 -0.01427 Cosine: 0.850 > 0.500 Length: 1.451 GDIIS step was calculated using 10 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.02268306 RMS(Int)= 0.00018897 Iteration 2 RMS(Cart)= 0.00023976 RMS(Int)= 0.00001044 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59704 0.00005 -0.00003 -0.00015 -0.00017 2.59688 R2 2.60379 -0.00018 0.00031 0.00024 0.00055 2.60434 R3 2.04489 -0.00004 -0.00011 -0.00005 -0.00016 2.04473 R4 2.58589 -0.00012 -0.00002 0.00006 0.00004 2.58593 R5 2.48271 0.00013 -0.00014 0.00002 -0.00012 2.48259 R6 2.04512 -0.00006 0.00000 0.00008 0.00008 2.04521 R7 2.82209 -0.00007 0.00008 -0.00024 -0.00017 2.82193 R8 2.94255 0.00017 0.00081 0.00053 0.00133 2.94388 R9 2.07431 0.00005 0.00002 -0.00008 -0.00006 2.07426 R10 2.07243 0.00002 -0.00014 0.00006 -0.00009 2.07234 R11 2.62015 -0.00015 0.00020 0.00026 0.00046 2.62061 R12 2.89483 -0.00021 0.00028 0.00009 0.00037 2.89520 R13 2.74558 -0.00008 -0.00061 0.00031 -0.00029 2.74529 R14 2.07300 -0.00006 -0.00007 -0.00036 -0.00043 2.07257 R15 2.56409 0.00024 0.00024 -0.00008 0.00017 2.56426 R16 2.28849 0.00007 -0.00032 0.00007 -0.00026 2.28823 R17 1.92532 -0.00005 -0.00012 -0.00003 -0.00016 1.92516 R18 1.92792 0.00002 0.00010 -0.00014 -0.00004 1.92788 R19 1.90865 0.00006 -0.00007 0.00008 0.00001 1.90866 R20 1.84627 -0.00054 -0.00025 0.00022 -0.00003 1.84624 A1 1.94538 0.00003 -0.00016 0.00001 -0.00015 1.94523 A2 2.22138 -0.00005 0.00021 -0.00003 0.00018 2.22156 A3 2.11641 0.00002 -0.00006 0.00002 -0.00004 2.11637 A4 1.95026 0.00007 -0.00004 0.00000 -0.00005 1.95022 A5 2.13328 0.00003 -0.00006 -0.00002 -0.00007 2.13320 A6 2.19963 -0.00010 0.00009 0.00002 0.00012 2.19975 A7 1.99415 -0.00003 -0.00002 -0.00083 -0.00085 1.99330 A8 1.93059 0.00004 -0.00042 -0.00044 -0.00087 1.92973 A9 1.89441 -0.00001 0.00017 0.00047 0.00064 1.89506 A10 1.89542 -0.00006 0.00144 0.00059 0.00204 1.89746 A11 1.88567 0.00003 -0.00101 -0.00040 -0.00141 1.88426 A12 1.85829 0.00004 -0.00021 0.00072 0.00051 1.85879 A13 2.31696 0.00001 0.00050 0.00050 0.00099 2.31795 A14 1.81941 0.00003 0.00003 0.00002 0.00003 1.81944 A15 2.14681 -0.00004 -0.00050 -0.00051 -0.00102 2.14579 A16 1.90085 -0.00021 -0.00110 -0.00067 -0.00178 1.89907 A17 1.93001 0.00009 -0.00010 -0.00066 -0.00080 1.92921 A18 1.88915 -0.00001 -0.00080 0.00018 -0.00061 1.88854 A19 1.97555 0.00007 0.00120 -0.00041 0.00078 1.97633 A20 1.87093 0.00006 0.00071 0.00101 0.00177 1.87270 A21 1.89463 -0.00001 0.00002 0.00063 0.00068 1.89531 A22 1.95613 0.00008 -0.00144 -0.00011 -0.00155 1.95458 A23 2.18345 0.00013 0.00055 0.00031 0.00087 2.18432 A24 2.14346 -0.00021 0.00075 -0.00022 0.00053 2.14399 A25 1.91313 0.00007 -0.00092 0.00082 -0.00010 1.91304 A26 1.89606 0.00004 0.00034 -0.00132 -0.00098 1.89507 A27 1.83689 -0.00003 -0.00073 0.00026 -0.00047 1.83642 A28 1.87631 -0.00004 0.00005 -0.00003 0.00003 1.87634 A29 2.20465 0.00004 -0.00013 0.00015 0.00004 2.20469 A30 2.20204 -0.00000 -0.00000 -0.00014 -0.00013 2.20192 A31 1.83341 -0.00009 0.00014 0.00000 0.00014 1.83355 A32 1.85777 -0.00005 0.00012 0.00040 0.00051 1.85829 D1 3.13823 -0.00001 0.00193 0.00145 0.00339 -3.14157 D2 -0.00105 -0.00003 -0.00005 -0.00021 -0.00026 -0.00130 D3 -0.00983 0.00002 0.00087 0.00130 0.00218 -0.00766 D4 3.13408 0.00001 -0.00110 -0.00036 -0.00146 3.13261 D5 0.00124 0.00004 -0.00053 0.00026 -0.00027 0.00097 D6 -3.13433 0.00001 0.00045 0.00040 0.00085 -3.13348 D7 0.00031 0.00003 -0.00099 0.00009 -0.00090 -0.00059 D8 -3.12196 0.00004 0.00112 0.00099 0.00211 -3.11985 D9 3.13766 0.00001 -0.00159 -0.00026 -0.00185 3.13581 D10 0.01539 0.00002 0.00052 0.00064 0.00116 0.01655 D11 -0.00093 -0.00004 0.00093 -0.00021 0.00072 -0.00021 D12 -3.13809 -0.00003 0.00156 0.00015 0.00171 -3.13638 D13 1.84744 -0.00002 -0.01441 -0.01255 -0.02696 1.82048 D14 -1.29683 0.00000 -0.01212 -0.01063 -0.02275 -1.31958 D15 -2.29061 -0.00009 -0.01284 -0.01272 -0.02556 -2.31618 D16 0.84830 -0.00007 -0.01055 -0.01080 -0.02135 0.82695 D17 -0.25786 -0.00003 -0.01324 -0.01182 -0.02506 -0.28292 D18 2.88105 -0.00001 -0.01095 -0.00991 -0.02085 2.86020 D19 2.97038 -0.00002 -0.01160 -0.00600 -0.01761 2.95277 D20 -1.13151 -0.00001 -0.01097 -0.00744 -0.01841 -1.14992 D21 0.94181 0.00002 -0.01149 -0.00694 -0.01842 0.92339 D22 0.80628 -0.00000 -0.01214 -0.00529 -0.01745 0.78883 D23 2.98758 0.00000 -0.01152 -0.00673 -0.01825 2.96933 D24 -1.22229 0.00004 -0.01204 -0.00623 -0.01826 -1.24055 D25 -1.20265 -0.00003 -0.01211 -0.00623 -0.01836 -1.22100 D26 0.97865 -0.00003 -0.01149 -0.00767 -0.01916 0.95950 D27 3.05197 0.00001 -0.01201 -0.00717 -0.01917 3.03280 D28 0.00045 0.00000 0.00059 0.00008 0.00067 0.00112 D29 3.12276 -0.00001 -0.00151 -0.00082 -0.00233 3.12043 D30 -3.13911 -0.00001 -0.00115 -0.00138 -0.00252 3.14156 D31 -0.01680 -0.00002 -0.00326 -0.00227 -0.00552 -0.02232 D32 -1.27327 0.00008 0.01717 -0.00469 0.01250 -1.26077 D33 1.85050 0.00003 0.01115 -0.00590 0.00526 1.85576 D34 2.85553 0.00008 0.01739 -0.00306 0.01431 2.86984 D35 -0.30388 0.00002 0.01137 -0.00427 0.00707 -0.29681 D36 0.76694 0.00000 0.01607 -0.00428 0.01181 0.77875 D37 -2.39247 -0.00006 0.01005 -0.00549 0.00457 -2.38790 D38 3.02713 -0.00001 -0.00844 -0.01558 -0.02402 3.00311 D39 -1.25754 0.00001 -0.00962 -0.01555 -0.02517 -1.28271 D40 -1.11781 -0.00017 -0.00915 -0.01723 -0.02639 -1.14419 D41 0.88071 -0.00014 -0.01033 -0.01721 -0.02753 0.85318 D42 0.95715 -0.00005 -0.00742 -0.01580 -0.02322 0.93392 D43 2.95566 -0.00002 -0.00860 -0.01577 -0.02437 2.93129 D44 3.11187 -0.00007 -0.00354 -0.00095 -0.00448 3.10739 D45 -0.01237 -0.00002 0.00235 0.00022 0.00256 -0.00981 Item Value Threshold Converged? Maximum Force 0.000542 0.002500 YES RMS Force 0.000093 0.001667 YES Maximum Displacement 0.079322 0.010000 NO RMS Displacement 0.022686 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136756 0.000000 3 C 2.628197 3.655014 0.000000 4 C 1.374207 2.222018 1.493300 0.000000 5 C 3.625336 4.447198 1.557835 2.562148 0.000000 6 C 4.978412 5.831585 2.512583 3.864711 1.532073 7 N 3.648820 4.795624 2.474887 3.061513 1.452743 8 N 2.179343 1.368413 2.530899 1.386767 3.298716 9 N 1.378158 1.313729 3.745063 2.274449 4.642034 10 O 5.581480 6.060937 3.014878 4.298058 2.396959 11 O 5.710177 6.825388 3.381820 4.761193 2.439201 12 H 1.082025 3.164499 3.053508 2.204715 4.006505 13 H 3.192996 1.082276 4.626265 3.254428 5.323765 14 H 3.374818 4.025124 1.097651 2.141574 2.174647 15 H 2.791685 4.318653 1.096634 2.115669 2.164029 16 H 3.901442 4.177136 2.167328 2.746459 1.096755 17 H 4.539049 5.467285 3.362015 3.933603 2.035110 18 H 3.991244 5.465763 2.768382 3.549004 2.023784 19 H 3.161879 2.128361 2.828985 2.143870 3.376812 20 H 6.450966 7.016127 3.839884 5.198462 3.229542 6 7 8 9 10 6 C 0.000000 7 N 2.492756 0.000000 8 N 4.580572 3.954610 0.000000 9 N 6.067415 4.689369 2.220389 0.000000 10 O 1.356948 3.664749 4.710284 6.531729 0.000000 11 O 1.210879 2.843897 5.640265 6.902611 2.256040 12 H 5.256345 3.757777 3.237811 2.148882 6.033339 13 H 6.681095 5.709537 2.150183 2.137784 6.787049 14 H 2.615033 3.401917 2.779158 4.335629 2.611606 15 H 2.804699 2.663988 3.391585 4.100047 3.524775 16 H 2.132924 2.080717 3.000666 4.643970 2.530466 17 H 2.745954 1.018751 4.636315 5.455945 3.882560 18 H 2.607976 1.020192 4.650598 5.184548 3.921597 19 H 4.469841 4.284286 1.010019 3.186745 4.333065 20 H 1.883515 4.360150 5.664277 7.454139 0.976989 11 12 13 14 15 11 O 0.000000 12 H 5.787005 0.000000 13 H 7.728652 4.182731 0.000000 14 H 3.587782 3.893359 4.882549 0.000000 15 H 3.324181 2.820627 5.357771 1.758189 0.000000 16 H 3.180946 4.505963 4.893339 2.557041 3.057136 17 H 2.950920 4.682933 6.288986 4.181230 3.633207 18 H 2.564568 3.843912 6.447893 3.674443 2.544560 19 H 5.624678 4.196297 2.545806 2.775452 3.837027 20 H 2.292090 6.827165 7.748073 3.390036 4.175830 16 17 18 19 20 16 H 0.000000 17 H 2.326631 0.000000 18 H 2.916870 1.619975 0.000000 19 H 2.839555 4.842252 5.048173 0.000000 20 H 3.450878 4.497626 4.461102 5.279840 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283146 0.862743 -0.661915 2 6 0 -3.253322 -0.662465 0.477482 3 6 0 0.146786 -0.134328 -0.755183 4 6 0 -1.301945 -0.063091 -0.400151 5 6 0 1.110363 0.193675 0.424132 6 6 0 2.539136 -0.174767 0.011694 7 7 0 0.969928 1.582733 0.825704 8 7 0 -1.946353 -1.043572 0.339117 9 7 0 -3.490920 0.485283 -0.115905 10 8 0 2.725363 -1.518216 -0.030421 11 8 0 3.408598 0.618006 -0.274268 12 1 0 -2.180603 1.788798 -1.212085 13 1 0 -3.976014 -1.263500 1.013947 14 1 0 0.398624 -1.127020 -1.150124 15 1 0 0.344323 0.581309 -1.562308 16 1 0 0.841361 -0.445003 1.274190 17 1 0 1.504931 1.748367 1.676697 18 1 0 1.406117 2.171908 0.116194 19 1 0 -1.530508 -1.893628 0.692127 20 1 0 3.644258 -1.661259 -0.329883 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8776940 0.5443354 0.4962703 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6972048451 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755077443 A.U. after 11 cycles Convg = 0.6883D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000531339 RMS 0.000131537 Step number 31 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.92D+00 RLast= 1.05D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00032 0.00156 0.00417 0.00557 0.01722 Eigenvalues --- 0.01814 0.02288 0.02485 0.03718 0.04059 Eigenvalues --- 0.04264 0.04796 0.05058 0.05306 0.05542 Eigenvalues --- 0.06125 0.06442 0.07142 0.09934 0.13441 Eigenvalues --- 0.15429 0.15546 0.15974 0.16102 0.16388 Eigenvalues --- 0.16487 0.18342 0.19390 0.22653 0.23527 Eigenvalues --- 0.23915 0.25222 0.26465 0.28464 0.32700 Eigenvalues --- 0.34165 0.34489 0.34700 0.35146 0.36125 Eigenvalues --- 0.40468 0.43754 0.44086 0.44143 0.44249 Eigenvalues --- 0.46397 0.49766 0.52097 0.53693 0.55104 Eigenvalues --- 0.57611 0.66277 0.78807 1.036891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.22852 0.58205 -0.77362 -0.08395 0.07855 DIIS coeff's: -0.00728 0.06087 -0.19291 0.12382 -0.01070 DIIS coeff's: -0.00535 Cosine: 0.831 > 0.500 Length: 1.409 GDIIS step was calculated using 11 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.03044437 RMS(Int)= 0.00036448 Iteration 2 RMS(Cart)= 0.00044801 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59688 0.00012 -0.00009 -0.00007 -0.00016 2.59672 R2 2.60434 -0.00036 0.00050 0.00014 0.00064 2.60498 R3 2.04473 -0.00003 -0.00015 -0.00008 -0.00023 2.04450 R4 2.58593 -0.00016 -0.00010 0.00005 -0.00006 2.58587 R5 2.48259 0.00021 -0.00009 0.00005 -0.00004 2.48255 R6 2.04521 -0.00009 0.00003 0.00005 0.00007 2.04528 R7 2.82193 -0.00002 -0.00014 -0.00002 -0.00016 2.82176 R8 2.94388 0.00014 0.00058 0.00074 0.00132 2.94520 R9 2.07426 -0.00003 -0.00000 0.00002 0.00002 2.07428 R10 2.07234 0.00001 -0.00016 -0.00008 -0.00024 2.07210 R11 2.62061 -0.00020 0.00025 0.00030 0.00055 2.62116 R12 2.89520 -0.00031 0.00024 -0.00012 0.00012 2.89532 R13 2.74529 0.00008 -0.00028 0.00060 0.00032 2.74560 R14 2.07257 -0.00002 -0.00029 -0.00042 -0.00071 2.07186 R15 2.56426 0.00025 0.00018 -0.00014 0.00004 2.56430 R16 2.28823 0.00019 -0.00030 0.00014 -0.00016 2.28807 R17 1.92516 0.00002 -0.00022 0.00002 -0.00020 1.92496 R18 1.92788 0.00010 -0.00003 -0.00002 -0.00004 1.92784 R19 1.90866 0.00008 -0.00004 0.00006 0.00003 1.90868 R20 1.84624 -0.00053 -0.00029 0.00021 -0.00009 1.84615 A1 1.94523 0.00007 -0.00028 0.00006 -0.00022 1.94501 A2 2.22156 -0.00009 0.00027 -0.00013 0.00014 2.22170 A3 2.11637 0.00002 0.00001 0.00007 0.00007 2.11644 A4 1.95022 0.00009 -0.00014 0.00003 -0.00012 1.95009 A5 2.13320 0.00003 0.00002 -0.00002 0.00000 2.13321 A6 2.19975 -0.00012 0.00011 -0.00000 0.00012 2.19987 A7 1.99330 -0.00015 -0.00046 -0.00123 -0.00170 1.99161 A8 1.92973 0.00009 -0.00052 -0.00069 -0.00120 1.92852 A9 1.89506 0.00004 0.00054 0.00106 0.00159 1.89665 A10 1.89746 -0.00006 0.00149 0.00111 0.00260 1.90006 A11 1.88426 0.00006 -0.00105 -0.00088 -0.00192 1.88233 A12 1.85879 0.00003 0.00001 0.00075 0.00076 1.85955 A13 2.31795 0.00003 0.00055 0.00070 0.00124 2.31919 A14 1.81944 0.00003 0.00008 -0.00003 0.00003 1.81947 A15 2.14579 -0.00006 -0.00061 -0.00067 -0.00129 2.14450 A16 1.89907 0.00017 -0.00139 -0.00058 -0.00199 1.89708 A17 1.92921 -0.00004 -0.00083 -0.00080 -0.00167 1.92754 A18 1.88854 -0.00004 0.00024 -0.00015 0.00010 1.88864 A19 1.97633 -0.00015 0.00024 -0.00078 -0.00056 1.97577 A20 1.87270 -0.00002 0.00175 0.00120 0.00300 1.87570 A21 1.89531 0.00008 0.00007 0.00121 0.00129 1.89660 A22 1.95458 0.00051 -0.00087 0.00017 -0.00070 1.95388 A23 2.18432 -0.00009 0.00006 0.00007 0.00012 2.18445 A24 2.14399 -0.00041 0.00070 -0.00028 0.00041 2.14441 A25 1.91304 0.00017 -0.00057 0.00126 0.00068 1.91372 A26 1.89507 0.00008 -0.00011 -0.00159 -0.00170 1.89338 A27 1.83642 -0.00003 0.00013 0.00055 0.00067 1.83709 A28 1.87634 -0.00007 0.00012 -0.00003 0.00010 1.87644 A29 2.20469 0.00008 -0.00016 0.00028 0.00015 2.20484 A30 2.20192 -0.00001 -0.00008 -0.00028 -0.00034 2.20158 A31 1.83355 -0.00012 0.00023 -0.00002 0.00021 1.83376 A32 1.85829 -0.00011 -0.00004 0.00053 0.00048 1.85877 D1 -3.14157 -0.00003 0.00206 0.00237 0.00444 -3.13713 D2 -0.00130 -0.00005 -0.00036 -0.00050 -0.00086 -0.00217 D3 -0.00766 0.00003 0.00109 0.00186 0.00296 -0.00470 D4 3.13261 0.00001 -0.00133 -0.00102 -0.00235 3.13027 D5 0.00097 0.00007 -0.00070 0.00027 -0.00043 0.00054 D6 -3.13348 0.00002 0.00020 0.00075 0.00095 -3.13253 D7 -0.00059 0.00004 -0.00181 -0.00041 -0.00221 -0.00281 D8 -3.11985 0.00005 0.00034 0.00125 0.00159 -3.11827 D9 3.13581 0.00003 -0.00200 -0.00044 -0.00244 3.13337 D10 0.01655 0.00004 0.00015 0.00122 0.00136 0.01792 D11 -0.00021 -0.00007 0.00153 0.00009 0.00162 0.00141 D12 -3.13638 -0.00006 0.00173 0.00012 0.00185 -3.13452 D13 1.82048 -0.00003 -0.01709 -0.01883 -0.03592 1.78457 D14 -1.31958 -0.00000 -0.01429 -0.01551 -0.02979 -1.34937 D15 -2.31618 -0.00014 -0.01586 -0.01881 -0.03467 -2.35085 D16 0.82695 -0.00012 -0.01306 -0.01549 -0.02855 0.79840 D17 -0.28292 -0.00003 -0.01583 -0.01766 -0.03350 -0.31642 D18 2.86020 -0.00001 -0.01303 -0.01434 -0.02738 2.83282 D19 2.95277 0.00005 -0.01204 -0.00824 -0.02028 2.93248 D20 -1.14992 -0.00004 -0.01331 -0.01018 -0.02348 -1.17340 D21 0.92339 0.00001 -0.01356 -0.00927 -0.02282 0.90056 D22 0.78883 0.00008 -0.01218 -0.00732 -0.01950 0.76933 D23 2.96933 -0.00002 -0.01345 -0.00926 -0.02271 2.94663 D24 -1.24055 0.00003 -0.01371 -0.00835 -0.02205 -1.26259 D25 -1.22100 0.00005 -0.01241 -0.00831 -0.02072 -1.24173 D26 0.95950 -0.00005 -0.01368 -0.01025 -0.02393 0.93557 D27 3.03280 0.00000 -0.01393 -0.00934 -0.02327 3.00953 D28 0.00112 0.00001 0.00125 0.00053 0.00178 0.00291 D29 3.12043 -0.00000 -0.00089 -0.00111 -0.00200 3.11843 D30 3.14156 -0.00001 -0.00088 -0.00198 -0.00284 3.13871 D31 -0.02232 -0.00002 -0.00302 -0.00362 -0.00663 -0.02895 D32 -1.26077 -0.00016 -0.00203 -0.00612 -0.00813 -1.26890 D33 1.85576 0.00008 -0.00676 -0.00799 -0.01474 1.84102 D34 2.86984 -0.00013 -0.00001 -0.00412 -0.00414 2.86570 D35 -0.29681 0.00011 -0.00473 -0.00599 -0.01075 -0.30756 D36 0.77875 -0.00013 -0.00149 -0.00596 -0.00744 0.77131 D37 -2.38790 0.00012 -0.00622 -0.00783 -0.01405 -2.40195 D38 3.00311 -0.00014 -0.01582 -0.02025 -0.03607 2.96704 D39 -1.28271 -0.00003 -0.01604 -0.01980 -0.03584 -1.31855 D40 -1.14419 -0.00006 -0.01813 -0.02217 -0.04029 -1.18448 D41 0.85318 0.00005 -0.01835 -0.02172 -0.04006 0.81312 D42 0.93392 -0.00012 -0.01566 -0.02033 -0.03600 0.89793 D43 2.93129 -0.00001 -0.01588 -0.01988 -0.03576 2.89553 D44 3.10739 0.00010 -0.00171 -0.00189 -0.00358 3.10381 D45 -0.00981 -0.00014 0.00296 -0.00008 0.00286 -0.00695 Item Value Threshold Converged? Maximum Force 0.000531 0.002500 YES RMS Force 0.000132 0.001667 YES Maximum Displacement 0.112521 0.010000 NO RMS Displacement 0.030471 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137189 0.000000 3 C 2.628751 3.654751 0.000000 4 C 1.374123 2.222310 1.493213 0.000000 5 C 3.610969 4.451343 1.558534 2.561263 0.000000 6 C 4.972061 5.825804 2.511417 3.860992 1.532136 7 N 3.636186 4.824422 2.474175 3.071695 1.452911 8 N 2.179532 1.368383 2.530191 1.387059 3.311029 9 N 1.378498 1.313708 3.745306 2.274489 4.633559 10 O 5.573213 6.037916 3.017389 4.288535 2.396465 11 O 5.706645 6.825216 3.374405 4.758122 2.439263 12 H 1.081903 3.164769 3.054674 2.204607 3.982074 13 H 3.193482 1.082315 4.625825 3.254760 5.332493 14 H 3.382017 4.019539 1.097661 2.140644 2.177201 15 H 2.798069 4.318975 1.096509 2.116669 2.163105 16 H 3.869622 4.169829 2.167740 2.735816 1.096381 17 H 4.502927 5.470311 3.359576 3.926469 2.035646 18 H 4.025400 5.521560 2.783661 3.587553 2.022737 19 H 3.161977 2.128423 2.827549 2.143974 3.401795 20 H 6.445272 6.991417 3.839633 5.188317 3.229346 6 7 8 9 10 6 C 0.000000 7 N 2.492492 0.000000 8 N 4.576656 3.991553 0.000000 9 N 6.060199 4.693707 2.220253 0.000000 10 O 1.356971 3.663764 4.688417 6.515275 0.000000 11 O 1.210794 2.844933 5.639433 6.900880 2.256239 12 H 5.249413 3.718131 3.237914 2.149127 6.031804 13 H 6.675546 5.748212 2.150191 2.137863 6.759249 14 H 2.607898 3.401109 2.767929 4.338318 2.613370 15 H 2.812169 2.650721 3.389232 4.104325 3.541973 16 H 2.134961 2.081520 3.009770 4.617038 2.529827 17 H 2.764224 1.018646 4.654023 5.430975 3.892237 18 H 2.590513 1.020170 4.702936 5.230913 3.907318 19 H 4.468148 4.337322 1.010032 3.186663 4.306219 20 H 1.883828 4.359988 5.639108 7.439156 0.976943 11 12 13 14 15 11 O 0.000000 12 H 5.781869 0.000000 13 H 7.729824 4.183067 0.000000 14 H 3.568784 3.906979 4.873853 0.000000 15 H 3.321636 2.831617 5.356887 1.758595 0.000000 16 H 3.185761 4.462789 4.893481 2.568500 3.055241 17 H 2.986112 4.622190 6.302651 4.182678 3.627410 18 H 2.537888 3.860881 6.509292 3.677871 2.554066 19 H 5.624952 4.196306 2.545942 2.754807 3.831137 20 H 2.292910 6.830842 7.716973 3.383892 4.191830 16 17 18 19 20 16 H 0.000000 17 H 2.316022 0.000000 18 H 2.913704 1.620289 0.000000 19 H 2.876008 4.883371 5.102632 0.000000 20 H 3.451924 4.514985 4.443097 5.246252 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278948 0.881305 -0.628247 2 6 0 -3.252770 -0.677526 0.462299 3 6 0 0.146998 -0.122728 -0.758759 4 6 0 -1.301341 -0.057327 -0.401378 5 6 0 1.109582 0.207175 0.421760 6 6 0 2.534876 -0.182782 0.016900 7 7 0 0.984636 1.603520 0.803281 8 7 0 -1.947709 -1.058887 0.307861 9 7 0 -3.486800 0.490905 -0.090718 10 8 0 2.706900 -1.528691 -0.000601 11 8 0 3.410435 0.595563 -0.289037 12 1 0 -2.173741 1.825401 -1.146058 13 1 0 -3.976822 -1.293875 0.979281 14 1 0 0.400259 -1.113798 -1.156878 15 1 0 0.342871 0.596267 -1.563129 16 1 0 0.828193 -0.417095 1.278007 17 1 0 1.488617 1.767303 1.673233 18 1 0 1.462220 2.173575 0.104927 19 1 0 -1.534737 -1.922786 0.629259 20 1 0 3.623201 -1.687428 -0.299954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8620148 0.5464964 0.4959360 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7043313402 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755092001 A.U. after 11 cycles Convg = 0.9421D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000748295 RMS 0.000186934 Step number 32 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.19D+00 RLast= 1.40D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00017 0.00156 0.00366 0.00610 0.01714 Eigenvalues --- 0.01807 0.02286 0.02485 0.03718 0.04086 Eigenvalues --- 0.04262 0.04781 0.05118 0.05387 0.05570 Eigenvalues --- 0.06131 0.06426 0.07451 0.09885 0.13231 Eigenvalues --- 0.15439 0.15780 0.15983 0.16026 0.16432 Eigenvalues --- 0.16564 0.18671 0.19671 0.22844 0.23644 Eigenvalues --- 0.23948 0.25109 0.26564 0.28347 0.32933 Eigenvalues --- 0.34172 0.34499 0.34682 0.35410 0.36122 Eigenvalues --- 0.41354 0.43760 0.44094 0.44142 0.44588 Eigenvalues --- 0.46578 0.49801 0.52132 0.53718 0.55088 Eigenvalues --- 0.57662 0.69994 0.74884 1.047941000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.494 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.79202 -3.52148 1.08056 0.88209 -0.17774 DIIS coeff's: -0.06355 -0.00202 0.16980 -0.15969 Cosine: 0.919 > 0.500 Length: 1.811 GDIIS step was calculated using 9 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.03344349 RMS(Int)= 0.00044821 Iteration 2 RMS(Cart)= 0.00057150 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59672 0.00020 0.00012 -0.00001 0.00012 2.59683 R2 2.60498 -0.00058 -0.00016 0.00014 -0.00003 2.60496 R3 2.04450 -0.00001 -0.00012 -0.00012 -0.00024 2.04426 R4 2.58587 -0.00017 -0.00016 -0.00013 -0.00029 2.58558 R5 2.48255 0.00028 0.00017 0.00014 0.00031 2.48286 R6 2.04528 -0.00011 -0.00008 0.00002 -0.00006 2.04522 R7 2.82176 0.00002 0.00005 -0.00035 -0.00029 2.82147 R8 2.94520 0.00015 0.00135 0.00049 0.00184 2.94705 R9 2.07428 -0.00005 -0.00018 -0.00004 -0.00022 2.07406 R10 2.07210 0.00000 -0.00021 -0.00009 -0.00030 2.07180 R11 2.62116 -0.00027 0.00012 0.00027 0.00039 2.62156 R12 2.89532 -0.00047 -0.00062 -0.00047 -0.00109 2.89423 R13 2.74560 0.00022 0.00038 0.00006 0.00044 2.74604 R14 2.07186 0.00001 -0.00024 -0.00039 -0.00063 2.07123 R15 2.56430 0.00022 0.00060 -0.00003 0.00057 2.56487 R16 2.28807 0.00035 0.00006 -0.00001 0.00005 2.28812 R17 1.92496 0.00007 -0.00008 -0.00021 -0.00029 1.92467 R18 1.92784 0.00018 0.00012 -0.00012 -0.00000 1.92784 R19 1.90868 0.00009 0.00003 0.00002 0.00005 1.90873 R20 1.84615 -0.00048 -0.00049 0.00004 -0.00046 1.84570 A1 1.94501 0.00011 0.00009 -0.00025 -0.00016 1.94485 A2 2.22170 -0.00013 -0.00031 -0.00004 -0.00035 2.22135 A3 2.11644 0.00002 0.00021 0.00028 0.00050 2.11693 A4 1.95009 0.00014 -0.00011 -0.00001 -0.00012 1.94997 A5 2.13321 0.00002 0.00029 -0.00002 0.00027 2.13347 A6 2.19987 -0.00015 -0.00017 0.00003 -0.00014 2.19973 A7 1.99161 -0.00021 -0.00089 -0.00178 -0.00267 1.98894 A8 1.92852 0.00013 -0.00034 -0.00032 -0.00067 1.92786 A9 1.89665 0.00005 0.00102 0.00092 0.00194 1.89859 A10 1.90006 -0.00007 0.00087 0.00126 0.00214 1.90219 A11 1.88233 0.00008 -0.00097 -0.00073 -0.00170 1.88064 A12 1.85955 0.00002 0.00039 0.00079 0.00118 1.86073 A13 2.31919 0.00002 0.00057 0.00056 0.00112 2.32031 A14 1.81947 0.00003 -0.00019 0.00019 0.00000 1.81947 A15 2.14450 -0.00005 -0.00040 -0.00077 -0.00118 2.14332 A16 1.89708 0.00037 0.00084 -0.00092 -0.00008 1.89700 A17 1.92754 -0.00012 0.00020 -0.00165 -0.00146 1.92608 A18 1.88864 -0.00007 -0.00087 0.00051 -0.00035 1.88828 A19 1.97577 -0.00024 -0.00109 -0.00052 -0.00163 1.97414 A20 1.87570 -0.00010 0.00048 0.00127 0.00176 1.87746 A21 1.89660 0.00014 0.00046 0.00144 0.00190 1.89850 A22 1.95388 0.00075 -0.00039 0.00012 -0.00025 1.95363 A23 2.18445 -0.00022 0.00108 -0.00053 0.00057 2.18501 A24 2.14441 -0.00052 -0.00075 0.00034 -0.00039 2.14402 A25 1.91372 0.00022 0.00078 0.00017 0.00095 1.91467 A26 1.89338 0.00016 0.00036 -0.00130 -0.00094 1.89243 A27 1.83709 -0.00004 0.00034 0.00108 0.00142 1.83852 A28 1.87644 -0.00012 0.00018 -0.00010 0.00007 1.87651 A29 2.20484 0.00012 -0.00002 0.00027 0.00024 2.20508 A30 2.20158 0.00001 -0.00016 -0.00021 -0.00038 2.20120 A31 1.83376 -0.00016 0.00004 0.00016 0.00020 1.83396 A32 1.85877 -0.00016 -0.00042 0.00001 -0.00041 1.85836 D1 -3.13713 -0.00003 0.00226 0.00340 0.00566 -3.13147 D2 -0.00217 -0.00005 -0.00081 -0.00018 -0.00099 -0.00316 D3 -0.00470 0.00004 0.00209 0.00228 0.00438 -0.00032 D4 3.13027 0.00002 -0.00097 -0.00130 -0.00227 3.12800 D5 0.00054 0.00012 -0.00005 0.00025 0.00019 0.00073 D6 -3.13253 0.00005 0.00010 0.00129 0.00139 -3.13114 D7 -0.00281 0.00012 -0.00148 0.00011 -0.00138 -0.00418 D8 -3.11827 0.00010 -0.00092 0.00195 0.00104 -3.11722 D9 3.13337 0.00006 -0.00110 -0.00066 -0.00176 3.13162 D10 0.01792 0.00005 -0.00053 0.00119 0.00066 0.01858 D11 0.00141 -0.00014 0.00095 -0.00021 0.00073 0.00214 D12 -3.13452 -0.00009 0.00054 0.00059 0.00113 -3.13339 D13 1.78457 -0.00004 -0.02306 -0.02666 -0.04972 1.73484 D14 -1.34937 -0.00003 -0.01953 -0.02253 -0.04206 -1.39143 D15 -2.35085 -0.00018 -0.02283 -0.02655 -0.04939 -2.40024 D16 0.79840 -0.00017 -0.01930 -0.02242 -0.04173 0.75667 D17 -0.31642 -0.00005 -0.02197 -0.02523 -0.04720 -0.36362 D18 2.83282 -0.00004 -0.01844 -0.02110 -0.03954 2.79328 D19 2.93248 0.00007 -0.00518 -0.00970 -0.01489 2.91759 D20 -1.17340 -0.00004 -0.00590 -0.01209 -0.01798 -1.19138 D21 0.90056 0.00002 -0.00576 -0.01099 -0.01674 0.88382 D22 0.76933 0.00010 -0.00475 -0.00899 -0.01376 0.75557 D23 2.94663 -0.00002 -0.00546 -0.01139 -0.01684 2.92978 D24 -1.26259 0.00005 -0.00533 -0.01028 -0.01560 -1.27820 D25 -1.24173 0.00007 -0.00515 -0.01019 -0.01535 -1.25708 D26 0.93557 -0.00005 -0.00586 -0.01258 -0.01844 0.91714 D27 3.00953 0.00002 -0.00572 -0.01148 -0.01719 2.99234 D28 0.00291 -0.00004 0.00133 0.00005 0.00138 0.00429 D29 3.11843 -0.00002 0.00076 -0.00179 -0.00102 3.11741 D30 3.13871 -0.00005 -0.00133 -0.00307 -0.00440 3.13431 D31 -0.02895 -0.00003 -0.00190 -0.00490 -0.00680 -0.03575 D32 -1.26890 -0.00027 0.00236 -0.00642 -0.00406 -1.27296 D33 1.84102 0.00016 0.00223 -0.00865 -0.00643 1.83459 D34 2.86570 -0.00024 0.00225 -0.00327 -0.00102 2.86468 D35 -0.30756 0.00019 0.00212 -0.00551 -0.00339 -0.31095 D36 0.77131 -0.00021 0.00204 -0.00561 -0.00357 0.76774 D37 -2.40195 0.00022 0.00191 -0.00785 -0.00594 -2.40789 D38 2.96704 -0.00021 -0.02016 -0.02159 -0.04174 2.92530 D39 -1.31855 -0.00005 -0.01913 -0.02093 -0.04006 -1.35860 D40 -1.18448 0.00002 -0.01969 -0.02438 -0.04407 -1.22856 D41 0.81312 0.00018 -0.01867 -0.02371 -0.04239 0.77073 D42 0.89793 -0.00015 -0.01948 -0.02212 -0.04160 0.85633 D43 2.89553 0.00001 -0.01846 -0.02146 -0.03992 2.85561 D44 3.10381 0.00017 -0.00001 -0.00162 -0.00163 3.10218 D45 -0.00695 -0.00025 0.00007 0.00058 0.00065 -0.00630 Item Value Threshold Converged? Maximum Force 0.000748 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.144868 0.010000 NO RMS Displacement 0.033468 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137471 0.000000 3 C 2.629306 3.654265 0.000000 4 C 1.374186 2.222416 1.493058 0.000000 5 C 3.590303 4.456900 1.559510 2.559741 0.000000 6 C 4.961232 5.822823 2.511677 3.857968 1.531562 7 N 3.611461 4.850297 2.473926 3.078386 1.453142 8 N 2.179748 1.368231 2.529424 1.387268 3.328659 9 N 1.378485 1.313873 3.745292 2.274407 4.621322 10 O 5.563592 6.021577 3.019752 4.281379 2.396017 11 O 5.699967 6.827501 3.372224 4.757377 2.439116 12 H 1.081778 3.165049 3.055371 2.204369 3.946520 13 H 3.193672 1.082284 4.625241 3.254917 5.344404 14 H 3.392278 4.012741 1.097543 2.139942 2.179559 15 H 2.806859 4.318573 1.096348 2.117835 2.162565 16 H 3.832832 4.167725 2.168085 2.726467 1.096046 17 H 4.449468 5.467587 3.356593 3.913391 2.036388 18 H 4.049797 5.574063 2.802171 3.624036 2.022284 19 H 3.162128 2.128431 2.826093 2.143991 3.436856 20 H 6.438804 6.973713 3.840328 5.181079 3.228456 6 7 8 9 10 6 C 0.000000 7 N 2.490855 0.000000 8 N 4.578984 4.030638 0.000000 9 N 6.050683 4.688530 2.220167 0.000000 10 O 1.357272 3.662671 4.675490 6.500493 0.000000 11 O 1.210823 2.843551 5.644751 6.897026 2.256295 12 H 5.233001 3.659401 3.237938 2.149305 6.024106 13 H 6.674795 5.785681 2.150182 2.137909 6.740835 14 H 2.604908 3.400645 2.753360 4.342436 2.616197 15 H 2.818920 2.640608 3.385240 4.109502 3.554757 16 H 2.135533 2.082841 3.028861 4.588594 2.529462 17 H 2.783136 1.018490 4.673117 5.391085 3.904132 18 H 2.571753 1.020168 4.756808 5.268551 3.892066 19 H 4.477803 4.397434 1.010059 3.186689 4.293812 20 H 1.883638 4.358242 5.622952 7.426263 0.976702 11 12 13 14 15 11 O 0.000000 12 H 5.768850 0.000000 13 H 7.734801 4.183275 0.000000 14 H 3.559360 3.925052 4.863225 0.000000 15 H 3.324506 2.846505 5.354781 1.759146 0.000000 16 H 3.187746 4.409260 4.901414 2.576812 3.053566 17 H 3.019307 4.535716 6.313024 4.183919 3.623829 18 H 2.510000 3.862163 6.568456 3.685710 2.570870 19 H 5.635611 4.196217 2.546228 2.727871 3.822354 20 H 2.292392 6.828852 7.695609 3.381956 4.204324 16 17 18 19 20 16 H 0.000000 17 H 2.304741 0.000000 18 H 2.910484 1.621045 0.000000 19 H 2.929167 4.933247 5.162809 0.000000 20 H 3.451956 4.533003 4.422706 5.226737 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270032 0.900139 -0.590483 2 6 0 -3.254820 -0.688422 0.446555 3 6 0 0.146592 -0.121376 -0.762787 4 6 0 -1.300948 -0.055921 -0.402833 5 6 0 1.108416 0.219993 0.416379 6 6 0 2.531092 -0.188974 0.023414 7 7 0 0.995944 1.624980 0.769907 8 7 0 -1.954181 -1.076138 0.273152 9 7 0 -3.479403 0.501955 -0.062194 10 8 0 2.692430 -1.536582 0.033959 11 8 0 3.413184 0.575503 -0.298426 12 1 0 -2.156865 1.861902 -1.072613 13 1 0 -3.983219 -1.316469 0.942873 14 1 0 0.400026 -1.114958 -1.154152 15 1 0 0.341972 0.593076 -1.571097 16 1 0 0.817105 -0.386002 1.281957 17 1 0 1.463561 1.793887 1.658799 18 1 0 1.515061 2.172802 0.083502 19 1 0 -1.548393 -1.955485 0.560041 20 1 0 3.607518 -1.708332 -0.261105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8498265 0.5486627 0.4953816 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7289498080 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755121030 A.U. after 12 cycles Convg = 0.4332D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000886976 RMS 0.000189278 Step number 33 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.62D+00 RLast= 1.59D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00004 0.00156 0.00226 0.00783 0.01709 Eigenvalues --- 0.01881 0.02285 0.02464 0.03711 0.04099 Eigenvalues --- 0.04291 0.04758 0.04792 0.05233 0.05540 Eigenvalues --- 0.05734 0.06408 0.06603 0.09707 0.13167 Eigenvalues --- 0.15196 0.15804 0.15942 0.16055 0.16466 Eigenvalues --- 0.16532 0.17696 0.18921 0.21898 0.23335 Eigenvalues --- 0.23728 0.25589 0.26534 0.28515 0.32207 Eigenvalues --- 0.34019 0.34397 0.34648 0.34751 0.36111 Eigenvalues --- 0.41085 0.43726 0.44089 0.44141 0.45571 Eigenvalues --- 0.45720 0.50322 0.52758 0.53504 0.54218 Eigenvalues --- 0.56144 0.57688 0.74716 1.026151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.90097 -3.67951 -0.09928 1.52038 1.07455 DIIS coeff's: -0.47299 -0.36014 0.05124 0.32820 -0.26341 Cosine: 0.554 > 0.500 Length: 1.249 GDIIS step was calculated using 10 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.02017476 RMS(Int)= 0.00013279 Iteration 2 RMS(Cart)= 0.00020143 RMS(Int)= 0.00001280 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001280 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59683 0.00021 0.00077 -0.00006 0.00071 2.59754 R2 2.60496 -0.00059 -0.00185 0.00021 -0.00164 2.60332 R3 2.04426 0.00001 0.00017 -0.00020 -0.00003 2.04424 R4 2.58558 -0.00014 -0.00046 -0.00006 -0.00052 2.58506 R5 2.48286 0.00023 0.00065 0.00013 0.00078 2.48364 R6 2.04522 -0.00008 -0.00038 0.00011 -0.00027 2.04495 R7 2.82147 0.00012 0.00035 -0.00013 0.00022 2.82169 R8 2.94705 0.00004 0.00027 0.00045 0.00072 2.94776 R9 2.07406 -0.00002 -0.00038 -0.00005 -0.00044 2.07362 R10 2.07180 0.00001 -0.00017 0.00023 0.00006 2.07186 R11 2.62156 -0.00028 -0.00077 0.00022 -0.00055 2.62101 R12 2.89423 -0.00036 -0.00205 -0.00029 -0.00234 2.89189 R13 2.74604 0.00033 0.00013 0.00001 0.00014 2.74618 R14 2.07123 0.00003 0.00093 -0.00060 0.00034 2.07156 R15 2.56487 0.00003 0.00108 -0.00013 0.00095 2.56582 R16 2.28812 0.00037 0.00050 -0.00001 0.00049 2.28861 R17 1.92467 0.00011 0.00004 -0.00022 -0.00017 1.92449 R18 1.92784 0.00019 0.00024 -0.00023 0.00001 1.92785 R19 1.90873 0.00009 -0.00007 0.00018 0.00011 1.90884 R20 1.84570 -0.00025 -0.00081 0.00013 -0.00068 1.84502 A1 1.94485 0.00013 0.00025 0.00015 0.00040 1.94525 A2 2.22135 -0.00014 -0.00107 -0.00027 -0.00133 2.22003 A3 2.11693 0.00000 0.00082 0.00010 0.00093 2.11786 A4 1.94997 0.00015 -0.00025 0.00039 0.00013 1.95010 A5 2.13347 -0.00000 0.00068 -0.00009 0.00060 2.13407 A6 2.19973 -0.00015 -0.00043 -0.00031 -0.00073 2.19900 A7 1.98894 -0.00016 -0.00029 -0.00160 -0.00189 1.98704 A8 1.92786 0.00009 0.00176 -0.00112 0.00062 1.92848 A9 1.89859 0.00008 -0.00028 0.00205 0.00178 1.90037 A10 1.90219 -0.00006 -0.00238 0.00092 -0.00146 1.90073 A11 1.88064 0.00004 0.00145 -0.00104 0.00041 1.88105 A12 1.86073 0.00001 -0.00024 0.00096 0.00071 1.86144 A13 2.32031 0.00003 -0.00101 0.00097 -0.00001 2.32030 A14 1.81947 0.00001 -0.00030 0.00006 -0.00023 1.81924 A15 2.14332 -0.00004 0.00126 -0.00109 0.00020 2.14352 A16 1.89700 0.00038 0.00606 -0.00215 0.00395 1.90095 A17 1.92608 -0.00015 0.00230 -0.00183 0.00047 1.92655 A18 1.88828 -0.00006 -0.00242 0.00075 -0.00167 1.88661 A19 1.97414 -0.00018 -0.00046 -0.00091 -0.00140 1.97274 A20 1.87746 -0.00013 -0.00538 0.00229 -0.00309 1.87437 A21 1.89850 0.00014 -0.00044 0.00203 0.00158 1.90008 A22 1.95363 0.00089 0.00174 0.00013 0.00187 1.95550 A23 2.18501 -0.00037 0.00063 -0.00007 0.00056 2.18557 A24 2.14402 -0.00050 -0.00199 -0.00019 -0.00218 2.14184 A25 1.91467 0.00026 0.00004 0.00115 0.00119 1.91586 A26 1.89243 0.00015 0.00356 -0.00245 0.00112 1.89355 A27 1.83852 -0.00006 0.00034 0.00082 0.00118 1.83970 A28 1.87651 -0.00013 0.00026 -0.00025 -0.00002 1.87650 A29 2.20508 0.00013 -0.00011 0.00059 0.00046 2.20554 A30 2.20120 -0.00000 0.00002 -0.00042 -0.00042 2.20078 A31 1.83396 -0.00017 0.00008 -0.00035 -0.00028 1.83368 A32 1.85836 -0.00011 -0.00223 0.00074 -0.00148 1.85688 D1 -3.13147 -0.00003 -0.00158 0.00491 0.00331 -3.12816 D2 -0.00316 -0.00004 -0.00046 -0.00025 -0.00071 -0.00387 D3 -0.00032 0.00003 0.00010 0.00343 0.00352 0.00320 D4 3.12800 0.00002 0.00121 -0.00173 -0.00050 3.12749 D5 0.00073 0.00012 0.00115 0.00030 0.00145 0.00218 D6 -3.13114 0.00006 -0.00041 0.00168 0.00127 -3.12987 D7 -0.00418 0.00014 0.00116 0.00008 0.00124 -0.00294 D8 -3.11722 0.00012 -0.00280 0.00330 0.00051 -3.11671 D9 3.13162 0.00007 0.00216 -0.00078 0.00138 3.13300 D10 0.01858 0.00005 -0.00179 0.00245 0.00065 0.01923 D11 0.00214 -0.00016 -0.00140 -0.00023 -0.00163 0.00051 D12 -3.13339 -0.00009 -0.00245 0.00067 -0.00178 -3.13517 D13 1.73484 -0.00008 0.00203 -0.03927 -0.03723 1.69762 D14 -1.39143 -0.00006 0.00072 -0.03333 -0.03259 -1.42402 D15 -2.40024 -0.00019 0.00005 -0.04009 -0.04006 -2.44029 D16 0.75667 -0.00018 -0.00126 -0.03415 -0.03542 0.72125 D17 -0.36362 -0.00008 0.00058 -0.03836 -0.03779 -0.40141 D18 2.79328 -0.00007 -0.00073 -0.03242 -0.03315 2.76014 D19 2.91759 0.00003 0.02529 -0.01439 0.01090 2.92849 D20 -1.19138 -0.00004 0.03036 -0.01822 0.01217 -1.17922 D21 0.88382 0.00001 0.02968 -0.01636 0.01334 0.89717 D22 0.75557 0.00006 0.02506 -0.01249 0.01255 0.76812 D23 2.92978 -0.00000 0.03013 -0.01632 0.01381 2.94360 D24 -1.27820 0.00004 0.02946 -0.01446 0.01499 -1.26320 D25 -1.25708 0.00006 0.02581 -0.01355 0.01224 -1.24484 D26 0.91714 -0.00001 0.03088 -0.01738 0.01351 0.93064 D27 2.99234 0.00004 0.03020 -0.01552 0.01469 3.00703 D28 0.00429 -0.00006 -0.00039 0.00011 -0.00028 0.00400 D29 3.11741 -0.00004 0.00353 -0.00309 0.00046 3.11787 D30 3.13431 -0.00006 0.00061 -0.00437 -0.00379 3.13053 D31 -0.03575 -0.00004 0.00454 -0.00756 -0.00304 -0.03879 D32 -1.27296 -0.00028 0.03091 -0.01121 0.01968 -1.25328 D33 1.83459 0.00016 0.04405 -0.01516 0.02889 1.86348 D34 2.86468 -0.00024 0.02383 -0.00668 0.01715 2.88183 D35 -0.31095 0.00020 0.03697 -0.01063 0.02635 -0.28459 D36 0.76774 -0.00022 0.02835 -0.01022 0.01812 0.78586 D37 -2.40789 0.00022 0.04149 -0.01417 0.02733 -2.38057 D38 2.92530 -0.00019 0.02430 -0.02769 -0.00337 2.92193 D39 -1.35860 -0.00004 0.02670 -0.02744 -0.00072 -1.35933 D40 -1.22856 0.00007 0.03359 -0.03246 0.00111 -1.22744 D41 0.77073 0.00022 0.03599 -0.03221 0.00376 0.77449 D42 0.85633 -0.00011 0.02617 -0.02876 -0.00257 0.85375 D43 2.85561 0.00004 0.02858 -0.02851 0.00007 2.85568 D44 3.10218 0.00017 0.00571 -0.00225 0.00342 3.10561 D45 -0.00630 -0.00026 -0.00720 0.00159 -0.00558 -0.01188 Item Value Threshold Converged? Maximum Force 0.000887 0.002500 YES RMS Force 0.000189 0.001667 YES Maximum Displacement 0.086926 0.010000 NO RMS Displacement 0.020180 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136865 0.000000 3 C 2.629745 3.653965 0.000000 4 C 1.374561 2.221948 1.493172 0.000000 5 C 3.574458 4.461406 1.559890 2.558582 0.000000 6 C 4.950820 5.830413 2.514536 3.860010 1.530325 7 N 3.579023 4.846252 2.474711 3.070578 1.453218 8 N 2.179615 1.367956 2.529409 1.386979 3.343111 9 N 1.377617 1.314283 3.745189 2.274309 4.612337 10 O 5.558213 6.034737 3.013587 4.283142 2.396870 11 O 5.694556 6.837084 3.387692 4.766230 2.438556 12 H 1.081764 3.164823 3.054604 2.203989 3.917986 13 H 3.192751 1.082142 4.625104 3.254481 5.353585 14 H 3.401001 4.008906 1.097313 2.140312 2.178640 15 H 2.814276 4.317840 1.096383 2.119264 2.163233 16 H 3.820025 4.179303 2.167299 2.728723 1.096224 17 H 4.413498 5.464783 3.357410 3.905865 2.037204 18 H 4.017831 5.566884 2.804131 3.615503 2.023133 19 H 3.162032 2.128464 2.825791 2.143550 3.464382 20 H 6.435402 6.988471 3.838114 5.185095 3.227758 6 7 8 9 10 6 C 0.000000 7 N 2.488728 0.000000 8 N 4.594660 4.040503 0.000000 9 N 6.045929 4.664548 2.220374 0.000000 10 O 1.357772 3.664643 4.692720 6.502751 0.000000 11 O 1.211083 2.837753 5.663605 6.894645 2.255630 12 H 5.210129 3.606564 3.237532 2.149061 6.007980 13 H 6.687295 5.787328 2.150162 2.137767 6.760378 14 H 2.612864 3.401523 2.743582 4.346597 2.608501 15 H 2.816622 2.647705 3.381961 4.113183 3.537168 16 H 2.132270 2.084181 3.052083 4.584071 2.534283 17 H 2.781338 1.018398 4.686978 5.363635 3.911681 18 H 2.571874 1.020175 4.762643 5.243105 3.892401 19 H 4.505895 4.423020 1.010115 3.187084 4.322744 20 H 1.882812 4.356879 5.641498 7.430129 0.976343 11 12 13 14 15 11 O 0.000000 12 H 5.750678 0.000000 13 H 7.747992 4.182759 0.000000 14 H 3.584902 3.938249 4.857129 0.000000 15 H 3.341486 2.857630 5.352827 1.759457 0.000000 16 H 3.179294 4.383500 4.919234 2.568553 3.054106 17 H 3.004658 4.476470 6.317707 4.184082 3.630278 18 H 2.511201 3.809175 6.566022 3.691778 2.578111 19 H 5.665569 4.195709 2.546824 2.708898 3.815363 20 H 2.289402 6.814348 7.716851 3.383784 4.189833 16 17 18 19 20 16 H 0.000000 17 H 2.306463 0.000000 18 H 2.912076 1.621705 0.000000 19 H 2.970617 4.967410 5.182598 0.000000 20 H 3.453135 4.535182 4.420464 5.256286 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.258422 0.903702 -0.580039 2 6 0 -3.261789 -0.680120 0.445123 3 6 0 0.145599 -0.146639 -0.761761 4 6 0 -1.301492 -0.066941 -0.402403 5 6 0 1.107598 0.220642 0.409955 6 6 0 2.532624 -0.185784 0.027841 7 7 0 0.987789 1.630770 0.740147 8 7 0 -1.967124 -1.083853 0.265829 9 7 0 -3.471719 0.517337 -0.054243 10 8 0 2.698515 -1.533337 0.039113 11 8 0 3.418972 0.580328 -0.279050 12 1 0 -2.131891 1.867879 -1.053921 13 1 0 -3.997775 -1.301469 0.938358 14 1 0 0.396238 -1.150923 -1.126028 15 1 0 0.344710 0.546028 -1.587970 16 1 0 0.820768 -0.373958 1.285105 17 1 0 1.452943 1.817731 1.626608 18 1 0 1.502838 2.170866 0.044605 19 1 0 -1.572223 -1.970788 0.544634 20 1 0 3.617163 -1.700244 -0.246324 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8581678 0.5488530 0.4945237 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7583016341 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755148619 A.U. after 11 cycles Convg = 0.6158D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000441795 RMS 0.000087868 Step number 34 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.44D+02 RLast= 1.14D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00000 0.00055 0.00276 0.00574 0.01652 Eigenvalues --- 0.01785 0.02285 0.02486 0.03052 0.03948 Eigenvalues --- 0.04232 0.04295 0.04822 0.05265 0.05617 Eigenvalues --- 0.06013 0.06281 0.07533 0.09836 0.11913 Eigenvalues --- 0.15137 0.15539 0.15875 0.15965 0.16311 Eigenvalues --- 0.16505 0.17598 0.19142 0.22226 0.23304 Eigenvalues --- 0.23712 0.25483 0.26012 0.28568 0.31397 Eigenvalues --- 0.34108 0.34259 0.34541 0.35007 0.36155 Eigenvalues --- 0.43611 0.43780 0.44078 0.44146 0.44754 Eigenvalues --- 0.47411 0.50516 0.51819 0.53887 0.55279 Eigenvalues --- 0.57650 0.67234 1.02163 1.342431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.02424 -0.02424 Cosine: 1.000 > 0.500 Length: 1.003 GDIIS step was calculated using 2 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.05941354 RMS(Int)= 0.00152478 Iteration 2 RMS(Cart)= 0.00203489 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000677 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59754 0.00001 0.00002 0.00067 0.00069 2.59824 R2 2.60332 -0.00008 -0.00004 0.00009 0.00005 2.60337 R3 2.04424 0.00001 -0.00000 -0.00043 -0.00043 2.04380 R4 2.58506 -0.00003 -0.00001 0.00017 0.00016 2.58522 R5 2.48364 0.00004 0.00002 -0.00015 -0.00013 2.48350 R6 2.04495 0.00001 -0.00001 0.00006 0.00005 2.04501 R7 2.82169 0.00010 0.00001 0.00133 0.00134 2.82302 R8 2.94776 -0.00009 0.00002 -0.00005 -0.00003 2.94774 R9 2.07362 0.00001 -0.00001 0.00029 0.00028 2.07391 R10 2.07186 0.00002 0.00000 -0.00113 -0.00113 2.07074 R11 2.62101 0.00000 -0.00001 0.00128 0.00127 2.62228 R12 2.89189 0.00026 -0.00006 -0.00072 -0.00078 2.89111 R13 2.74618 0.00009 0.00000 0.00558 0.00558 2.75176 R14 2.07156 -0.00002 0.00001 -0.00177 -0.00176 2.06981 R15 2.56582 -0.00022 0.00002 -0.00145 -0.00143 2.56439 R16 2.28861 0.00007 0.00001 0.00079 0.00081 2.28942 R17 1.92449 0.00008 -0.00000 -0.00004 -0.00005 1.92445 R18 1.92785 0.00007 0.00000 0.00028 0.00028 1.92813 R19 1.90884 0.00004 0.00000 -0.00047 -0.00047 1.90837 R20 1.84502 0.00004 -0.00002 0.00263 0.00261 1.84763 A1 1.94525 0.00001 0.00001 0.00037 0.00038 1.94563 A2 2.22003 0.00001 -0.00003 -0.00034 -0.00037 2.21965 A3 2.11786 -0.00001 0.00002 -0.00008 -0.00006 2.11781 A4 1.95010 -0.00000 0.00000 0.00063 0.00062 1.95072 A5 2.13407 0.00001 0.00001 -0.00111 -0.00110 2.13297 A6 2.19900 -0.00001 -0.00002 0.00045 0.00043 2.19943 A7 1.98704 0.00015 -0.00005 -0.00443 -0.00448 1.98256 A8 1.92848 -0.00008 0.00002 -0.00267 -0.00265 1.92583 A9 1.90037 0.00001 0.00004 0.00645 0.00647 1.90685 A10 1.90073 -0.00005 -0.00004 0.00838 0.00835 1.90908 A11 1.88105 -0.00004 0.00001 -0.00746 -0.00744 1.87361 A12 1.86144 0.00001 0.00002 -0.00016 -0.00013 1.86131 A13 2.32030 0.00014 -0.00000 0.00195 0.00194 2.32224 A14 1.81924 0.00000 -0.00001 -0.00041 -0.00043 1.81881 A15 2.14352 -0.00015 0.00000 -0.00168 -0.00169 2.14183 A16 1.90095 0.00007 0.00010 0.00548 0.00557 1.90651 A17 1.92655 -0.00005 0.00001 -0.00369 -0.00367 1.92288 A18 1.88661 0.00002 -0.00004 0.00016 0.00012 1.88673 A19 1.97274 0.00003 -0.00003 -0.00318 -0.00320 1.96954 A20 1.87437 -0.00001 -0.00007 0.00035 0.00027 1.87465 A21 1.90008 -0.00005 0.00004 0.00109 0.00113 1.90120 A22 1.95550 0.00044 0.00005 0.00525 0.00529 1.96079 A23 2.18557 -0.00030 0.00001 -0.00728 -0.00727 2.17830 A24 2.14184 -0.00014 -0.00005 0.00198 0.00192 2.14376 A25 1.91586 0.00013 0.00003 0.00561 0.00564 1.92150 A26 1.89355 0.00008 0.00003 -0.00031 -0.00029 1.89327 A27 1.83970 -0.00009 0.00003 0.00461 0.00462 1.84432 A28 1.87650 -0.00001 -0.00000 -0.00033 -0.00034 1.87616 A29 2.20554 0.00003 0.00001 0.00134 0.00136 2.20690 A30 2.20078 -0.00001 -0.00001 -0.00106 -0.00107 2.19972 A31 1.83368 0.00000 -0.00001 -0.00023 -0.00024 1.83344 A32 1.85688 0.00001 -0.00004 0.00000 -0.00003 1.85685 D1 -3.12816 -0.00001 0.00008 0.01258 0.01267 -3.11549 D2 -0.00387 -0.00001 -0.00002 0.00299 0.00298 -0.00089 D3 0.00320 0.00001 0.00009 0.00770 0.00779 0.01099 D4 3.12749 0.00001 -0.00001 -0.00189 -0.00191 3.12559 D5 0.00218 0.00004 0.00004 0.00212 0.00216 0.00433 D6 -3.12987 0.00002 0.00003 0.00668 0.00671 -3.12316 D7 -0.00294 0.00004 0.00003 0.00875 0.00879 0.00585 D8 -3.11671 0.00008 0.00001 0.01060 0.01062 -3.10610 D9 3.13300 0.00001 0.00003 0.00279 0.00283 3.13583 D10 0.01923 0.00005 0.00002 0.00463 0.00466 0.02389 D11 0.00051 -0.00005 -0.00004 -0.00665 -0.00669 -0.00618 D12 -3.13517 -0.00002 -0.00004 -0.00042 -0.00045 -3.13563 D13 1.69762 -0.00007 -0.00090 -0.08306 -0.08397 1.61365 D14 -1.42402 -0.00006 -0.00079 -0.07202 -0.07282 -1.49684 D15 -2.44029 -0.00009 -0.00097 -0.07734 -0.07831 -2.51860 D16 0.72125 -0.00008 -0.00086 -0.06630 -0.06716 0.65409 D17 -0.40141 -0.00011 -0.00092 -0.07525 -0.07616 -0.47756 D18 2.76014 -0.00011 -0.00080 -0.06421 -0.06501 2.69513 D19 2.92849 -0.00008 0.00026 -0.00872 -0.00846 2.92003 D20 -1.17922 -0.00003 0.00029 -0.01144 -0.01115 -1.19037 D21 0.89717 -0.00011 0.00032 -0.01215 -0.01184 0.88533 D22 0.76812 -0.00004 0.00030 -0.00847 -0.00816 0.75995 D23 2.94360 0.00001 0.00033 -0.01119 -0.01086 2.93274 D24 -1.26320 -0.00007 0.00036 -0.01190 -0.01154 -1.27475 D25 -1.24484 -0.00000 0.00030 -0.00865 -0.00834 -1.25317 D26 0.93064 0.00005 0.00033 -0.01137 -0.01103 0.91961 D27 3.00703 -0.00003 0.00036 -0.01208 -0.01172 2.99531 D28 0.00400 -0.00002 -0.00001 -0.00680 -0.00681 -0.00280 D29 3.11787 -0.00005 0.00001 -0.00859 -0.00858 3.10929 D30 3.13053 -0.00002 -0.00009 -0.01511 -0.01518 3.11535 D31 -0.03879 -0.00005 -0.00007 -0.01689 -0.01695 -0.05574 D32 -1.25328 -0.00012 0.00048 -0.06637 -0.06590 -1.31918 D33 1.86348 -0.00002 0.00070 -0.06890 -0.06820 1.79528 D34 2.88183 -0.00013 0.00042 -0.06345 -0.06304 2.81879 D35 -0.28459 -0.00003 0.00064 -0.06598 -0.06534 -0.34993 D36 0.78586 -0.00008 0.00044 -0.06311 -0.06268 0.72318 D37 -2.38057 0.00003 0.00066 -0.06564 -0.06498 -2.44554 D38 2.92193 -0.00005 -0.00008 -0.04497 -0.04506 2.87686 D39 -1.35933 -0.00005 -0.00002 -0.03667 -0.03669 -1.39601 D40 -1.22744 0.00002 0.00003 -0.04284 -0.04281 -1.27026 D41 0.77449 0.00003 0.00009 -0.03453 -0.03443 0.74005 D42 0.85375 -0.00001 -0.00006 -0.04366 -0.04372 0.81003 D43 2.85568 -0.00001 0.00000 -0.03535 -0.03534 2.82034 D44 3.10561 0.00007 0.00008 -0.00107 -0.00100 3.10461 D45 -0.01188 -0.00002 -0.00014 0.00154 0.00141 -0.01047 Item Value Threshold Converged? Maximum Force 0.000442 0.002500 YES RMS Force 0.000088 0.001667 YES Maximum Displacement 0.261851 0.010000 NO RMS Displacement 0.059460 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136639 0.000000 3 C 2.631837 3.654304 0.000000 4 C 1.374928 2.222281 1.493879 0.000000 5 C 3.538377 4.468585 1.559874 2.555418 0.000000 6 C 4.932119 5.833688 2.519179 3.860612 1.529912 7 N 3.525836 4.867086 2.473919 3.070518 1.456170 8 N 2.180072 1.368040 2.529454 1.387649 3.374389 9 N 1.377646 1.314213 3.746745 2.274930 4.590562 10 O 5.577457 6.053906 3.062050 4.316170 2.400149 11 O 5.653354 6.827291 3.360518 4.744084 2.434014 12 H 1.081534 3.164346 3.057001 2.203927 3.855813 13 H 3.192667 1.082170 4.624869 3.254639 5.370173 14 H 3.415585 3.999960 1.097464 2.139141 2.184925 15 H 2.835350 4.320827 1.095787 2.124157 2.157177 16 H 3.764739 4.182363 2.166695 2.719188 1.095295 17 H 4.323218 5.456723 3.354967 3.885556 2.043639 18 H 4.013928 5.609753 2.821015 3.642191 2.025636 19 H 3.161979 2.129038 2.824261 2.143395 3.527071 20 H 6.454933 7.004858 3.876685 5.213233 3.230962 6 7 8 9 10 6 C 0.000000 7 N 2.488174 0.000000 8 N 4.612903 4.090116 0.000000 9 N 6.032800 4.638471 2.220850 0.000000 10 O 1.357016 3.659105 4.725521 6.517041 0.000000 11 O 1.211509 2.837047 5.666117 6.864536 2.256501 12 H 5.175868 3.499565 3.237737 2.148860 6.021698 13 H 6.695567 5.823767 2.149622 2.137961 6.776848 14 H 2.624138 3.405194 2.721735 4.353026 2.684288 15 H 2.819960 2.633554 3.376285 4.127785 3.595900 16 H 2.131437 2.086860 3.093975 4.544410 2.516821 17 H 2.804343 1.018373 4.722252 5.295040 3.903221 18 H 2.557908 1.020323 4.820306 5.257700 3.883362 19 H 4.544248 4.509197 1.009867 3.187464 4.366558 20 H 1.883131 4.351818 5.667320 7.444650 0.977725 11 12 13 14 15 11 O 0.000000 12 H 5.689039 0.000000 13 H 7.746758 4.182512 0.000000 14 H 3.558641 3.964211 4.842535 0.000000 15 H 3.298247 2.890997 5.352459 1.759015 0.000000 16 H 3.189929 4.297819 4.937217 2.579587 3.048234 17 H 3.060103 4.327595 6.328865 4.192584 3.622127 18 H 2.478506 3.765060 6.618831 3.704400 2.588262 19 H 5.688981 4.195359 2.546968 2.667325 3.798481 20 H 2.291107 6.831054 7.730128 3.443278 4.239562 16 17 18 19 20 16 H 0.000000 17 H 2.300718 0.000000 18 H 2.910361 1.624653 0.000000 19 H 3.069648 5.056437 5.259796 0.000000 20 H 3.443299 4.537242 4.405810 5.288335 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.241204 0.934915 0.506298 2 6 0 3.268351 -0.697882 -0.412488 3 6 0 -0.143850 -0.145326 0.773053 4 6 0 1.302706 -0.065151 0.408745 5 6 0 -1.104317 0.222912 -0.399599 6 6 0 -2.530691 -0.190086 -0.031467 7 7 0 -0.989868 1.639574 -0.716464 8 7 0 1.985613 -1.116278 -0.186519 9 7 0 3.458206 0.535776 -0.001150 10 8 0 -2.721416 -1.530039 -0.129653 11 8 0 -3.397912 0.571519 0.336826 12 1 0 2.097272 1.929511 0.906021 13 1 0 4.012466 -1.338715 -0.867151 14 1 0 -0.388994 -1.148999 1.143148 15 1 0 -0.348802 0.550733 1.594178 16 1 0 -0.809857 -0.362442 -1.277280 17 1 0 -1.413253 1.830704 -1.622719 18 1 0 -1.539581 2.167995 -0.038492 19 1 0 1.608566 -2.031055 -0.388632 20 1 0 -3.641262 -1.699378 0.155220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8414772 0.5505261 0.4935266 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5506530630 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755143338 A.U. after 16 cycles Convg = 0.5701D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001592605 RMS 0.000369542 Step number 35 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-8.04D-02 RLast= 2.66D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00213 0.00267 0.00507 0.01630 Eigenvalues --- 0.01747 0.02286 0.02486 0.03718 0.03970 Eigenvalues --- 0.04235 0.04780 0.05004 0.05258 0.05601 Eigenvalues --- 0.06186 0.06400 0.07464 0.09785 0.13780 Eigenvalues --- 0.15436 0.15570 0.15918 0.15956 0.16452 Eigenvalues --- 0.16798 0.17883 0.19121 0.22526 0.23321 Eigenvalues --- 0.23672 0.25384 0.26234 0.27878 0.31610 Eigenvalues --- 0.34215 0.34525 0.34700 0.35250 0.36151 Eigenvalues --- 0.43706 0.43793 0.44078 0.44143 0.44940 Eigenvalues --- 0.47518 0.50610 0.51694 0.53909 0.55278 Eigenvalues --- 0.57700 0.67729 1.02272 1.302261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.22840 0.77115 0.00045 Cosine: 0.908 > 0.500 Length: 0.866 GDIIS step was calculated using 3 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.02020316 RMS(Int)= 0.00021198 Iteration 2 RMS(Cart)= 0.00026324 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000493 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59824 -0.00023 -0.00054 0.00035 -0.00019 2.59805 R2 2.60337 -0.00010 -0.00004 -0.00082 -0.00086 2.60251 R3 2.04380 0.00004 0.00034 -0.00022 0.00012 2.04392 R4 2.58522 -0.00032 -0.00012 -0.00060 -0.00072 2.58450 R5 2.48350 0.00023 0.00010 0.00077 0.00087 2.48438 R6 2.04501 0.00001 -0.00004 -0.00011 -0.00015 2.04486 R7 2.82302 -0.00024 -0.00103 0.00015 -0.00088 2.82215 R8 2.94774 -0.00028 0.00002 0.00165 0.00167 2.94941 R9 2.07391 0.00007 -0.00022 -0.00018 -0.00040 2.07351 R10 2.07074 0.00036 0.00087 -0.00009 0.00078 2.07151 R11 2.62228 -0.00025 -0.00098 0.00011 -0.00086 2.62141 R12 2.89111 -0.00004 0.00060 -0.00148 -0.00088 2.89023 R13 2.75176 -0.00159 -0.00431 0.00000 -0.00430 2.74746 R14 2.06981 0.00032 0.00136 -0.00048 0.00087 2.07068 R15 2.56439 -0.00042 0.00110 0.00050 0.00160 2.56599 R16 2.28942 -0.00000 -0.00062 0.00045 -0.00017 2.28925 R17 1.92445 -0.00015 0.00004 -0.00021 -0.00017 1.92427 R18 1.92813 -0.00008 -0.00022 0.00007 -0.00015 1.92798 R19 1.90837 0.00026 0.00036 0.00030 0.00066 1.90903 R20 1.84763 -0.00115 -0.00201 -0.00087 -0.00289 1.84475 A1 1.94563 -0.00023 -0.00029 -0.00008 -0.00037 1.94526 A2 2.21965 0.00007 0.00029 -0.00085 -0.00055 2.21910 A3 2.11781 0.00016 0.00004 0.00091 0.00096 2.11877 A4 1.95072 -0.00024 -0.00047 -0.00029 -0.00077 1.94994 A5 2.13297 0.00021 0.00085 0.00075 0.00160 2.13457 A6 2.19943 0.00004 -0.00034 -0.00044 -0.00078 2.19866 A7 1.98256 0.00044 0.00346 -0.00281 0.00064 1.98321 A8 1.92583 0.00015 0.00205 -0.00193 0.00011 1.92594 A9 1.90685 -0.00037 -0.00500 0.00428 -0.00071 1.90614 A10 1.90908 -0.00076 -0.00644 0.00018 -0.00627 1.90282 A11 1.87361 0.00048 0.00574 -0.00048 0.00525 1.87886 A12 1.86131 0.00006 0.00010 0.00107 0.00117 1.86248 A13 2.32224 0.00011 -0.00149 0.00199 0.00051 2.32275 A14 1.81881 0.00019 0.00033 -0.00008 0.00025 1.81906 A15 2.14183 -0.00031 0.00130 -0.00211 -0.00079 2.14104 A16 1.90651 -0.00107 -0.00430 -0.00057 -0.00487 1.90165 A17 1.92288 0.00039 0.00283 -0.00215 0.00068 1.92356 A18 1.88673 0.00016 -0.00009 -0.00072 -0.00080 1.88593 A19 1.96954 0.00032 0.00247 -0.00206 0.00040 1.96994 A20 1.87465 0.00042 -0.00021 0.00280 0.00259 1.87723 A21 1.90120 -0.00021 -0.00087 0.00289 0.00202 1.90322 A22 1.96079 -0.00066 -0.00408 0.00164 -0.00245 1.95834 A23 2.17830 0.00115 0.00561 0.00037 0.00598 2.18429 A24 2.14376 -0.00049 -0.00148 -0.00196 -0.00345 2.14032 A25 1.92150 -0.00060 -0.00435 0.00200 -0.00235 1.91915 A26 1.89327 -0.00018 0.00022 -0.00202 -0.00180 1.89147 A27 1.84432 0.00012 -0.00357 0.00143 -0.00214 1.84218 A28 1.87616 0.00012 0.00026 0.00021 0.00046 1.87661 A29 2.20690 -0.00013 -0.00105 0.00055 -0.00049 2.20640 A30 2.19972 -0.00000 0.00082 -0.00097 -0.00015 2.19957 A31 1.83344 0.00017 0.00018 0.00026 0.00043 1.83388 A32 1.85685 -0.00008 0.00003 -0.00093 -0.00090 1.85594 D1 -3.11549 -0.00014 -0.00978 0.00620 -0.00358 -3.11907 D2 -0.00089 -0.00024 -0.00230 -0.00286 -0.00516 -0.00605 D3 0.01099 -0.00004 -0.00601 0.00559 -0.00043 0.01056 D4 3.12559 -0.00014 0.00147 -0.00347 -0.00200 3.12359 D5 0.00433 -0.00010 -0.00166 0.00048 -0.00119 0.00315 D6 -3.12316 -0.00020 -0.00518 0.00106 -0.00412 -3.12728 D7 0.00585 -0.00058 -0.00678 -0.00411 -0.01089 -0.00504 D8 -3.10610 -0.00023 -0.00819 0.00318 -0.00502 -3.11111 D9 3.13583 -0.00024 -0.00218 -0.00265 -0.00482 3.13100 D10 0.02389 0.00012 -0.00359 0.00464 0.00104 0.02493 D11 -0.00618 0.00042 0.00517 0.00224 0.00741 0.00123 D12 -3.13563 0.00006 0.00035 0.00071 0.00106 -3.13457 D13 1.61365 0.00028 0.06481 -0.06979 -0.00497 1.60868 D14 -1.49684 0.00037 0.05620 -0.05938 -0.00318 -1.50002 D15 -2.51860 -0.00029 0.06044 -0.07308 -0.01264 -2.53124 D16 0.65409 -0.00019 0.05183 -0.06267 -0.01084 0.64325 D17 -0.47756 -0.00035 0.05878 -0.07035 -0.01158 -0.48914 D18 2.69513 -0.00025 0.05017 -0.05995 -0.00978 2.68535 D19 2.92003 -0.00012 0.00652 -0.02248 -0.01595 2.90408 D20 -1.19037 -0.00019 0.00860 -0.02693 -0.01831 -1.20868 D21 0.88533 -0.00012 0.00913 -0.02510 -0.01596 0.86937 D22 0.75995 -0.00005 0.00629 -0.01809 -0.01180 0.74815 D23 2.93274 -0.00012 0.00837 -0.02254 -0.01417 2.91857 D24 -1.27475 -0.00005 0.00890 -0.02071 -0.01182 -1.28656 D25 -1.25317 0.00002 0.00643 -0.01919 -0.01277 -1.26594 D26 0.91961 -0.00005 0.00851 -0.02363 -0.01513 0.90448 D27 2.99531 0.00002 0.00903 -0.02180 -0.01278 2.98253 D28 -0.00280 0.00047 0.00525 0.00406 0.00932 0.00651 D29 3.10929 0.00012 0.00662 -0.00315 0.00347 3.11276 D30 3.11535 0.00040 0.01172 -0.00374 0.00797 3.12332 D31 -0.05574 0.00005 0.01308 -0.01095 0.00213 -0.05362 D32 -1.31918 0.00015 0.05084 -0.01166 0.03918 -1.28000 D33 1.79528 0.00011 0.05261 -0.00957 0.04305 1.83833 D34 2.81879 0.00021 0.04863 -0.00706 0.04157 2.86036 D35 -0.34993 0.00017 0.05040 -0.00497 0.04543 -0.30450 D36 0.72318 -0.00000 0.04835 -0.01127 0.03708 0.76026 D37 -2.44554 -0.00004 0.05012 -0.00918 0.04094 -2.40460 D38 2.87686 0.00052 0.03477 -0.03970 -0.00492 2.87195 D39 -1.39601 0.00024 0.02831 -0.03805 -0.00973 -1.40575 D40 -1.27026 -0.00036 0.03303 -0.04346 -0.01043 -1.28068 D41 0.74005 -0.00064 0.02657 -0.04181 -0.01524 0.72481 D42 0.81003 0.00022 0.03374 -0.03930 -0.00556 0.80447 D43 2.82034 -0.00006 0.02727 -0.03765 -0.01038 2.80996 D44 3.10461 -0.00007 0.00077 -0.00072 0.00004 3.10465 D45 -0.01047 -0.00006 -0.00108 -0.00280 -0.00388 -0.01435 Item Value Threshold Converged? Maximum Force 0.001593 0.002500 YES RMS Force 0.000370 0.001667 YES Maximum Displacement 0.067662 0.010000 NO RMS Displacement 0.020189 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.136989 0.000000 3 C 2.631606 3.653299 0.000000 4 C 1.374827 2.221976 1.493415 0.000000 5 C 3.537445 4.472982 1.560758 2.556316 0.000000 6 C 4.930864 5.827629 2.515165 3.855740 1.529446 7 N 3.536921 4.890948 2.473405 3.081442 1.453894 8 N 2.179841 1.367657 2.528098 1.387191 3.375873 9 N 1.377189 1.314676 3.745690 2.274178 4.591557 10 O 5.549978 6.019459 3.032452 4.284231 2.398476 11 O 5.676910 6.838771 3.377460 4.760120 2.437240 12 H 1.081596 3.165058 3.056606 2.203591 3.852641 13 H 3.192691 1.082091 4.624200 3.254605 5.376524 14 H 3.417382 3.995501 1.097252 2.138653 2.180905 15 H 2.836730 4.318128 1.096197 2.123545 2.162212 16 H 3.752521 4.179957 2.167206 2.713396 1.095756 17 H 4.327331 5.476423 3.352998 3.891100 2.039958 18 H 4.041689 5.640344 2.823924 3.661225 2.022327 19 H 3.162094 2.128725 2.822600 2.143192 3.528323 20 H 6.431317 6.970157 3.851443 5.184360 3.228007 6 7 8 9 10 6 C 0.000000 7 N 2.486236 0.000000 8 N 4.602267 4.106050 0.000000 9 N 6.029544 4.657115 2.220329 0.000000 10 O 1.357863 3.662054 4.687006 6.486384 0.000000 11 O 1.211418 2.835268 5.671000 6.883591 2.255065 12 H 5.177926 3.503630 3.237411 2.149068 5.999217 13 H 6.689195 5.851256 2.150138 2.137897 6.742270 14 H 2.608114 3.399691 2.717317 4.351851 2.632775 15 H 2.826386 2.632305 3.373562 4.126832 3.572778 16 H 2.133306 2.086687 3.091252 4.534417 2.529869 17 H 2.805447 1.018282 4.733576 5.307578 3.920484 18 H 2.548867 1.020244 4.839419 5.290191 3.874658 19 H 4.528689 4.523392 1.010216 3.187360 4.322838 20 H 1.882153 4.352493 5.629021 7.416077 0.976198 11 12 13 14 15 11 O 0.000000 12 H 5.719642 0.000000 13 H 7.755452 4.182847 0.000000 14 H 3.563311 3.967660 4.837236 0.000000 15 H 3.334796 2.894022 5.349164 1.759938 0.000000 16 H 3.185204 4.282414 4.938586 2.579535 3.051356 17 H 3.050048 4.324792 6.353661 4.185691 3.621925 18 H 2.474510 3.792602 6.651200 3.697424 2.594466 19 H 5.684360 4.195285 2.547755 2.660409 3.794833 20 H 2.287260 6.813965 7.693444 3.397404 4.221723 16 17 18 19 20 16 H 0.000000 17 H 2.296840 0.000000 18 H 2.908041 1.623201 0.000000 19 H 3.071610 5.067350 5.272481 0.000000 20 H 3.451044 4.551321 4.394905 5.242798 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.242409 0.935271 0.505843 2 6 0 3.267628 -0.699044 -0.413211 3 6 0 -0.143922 -0.142420 0.769199 4 6 0 1.302074 -0.062550 0.404501 5 6 0 -1.105775 0.239424 -0.399134 6 6 0 -2.526055 -0.196734 -0.036128 7 7 0 -1.007388 1.661242 -0.686466 8 7 0 1.981521 -1.111340 -0.197737 9 7 0 3.458900 0.534313 -0.000152 10 8 0 -2.684782 -1.543108 -0.112771 11 8 0 -3.417787 0.547619 0.307799 12 1 0 2.099933 1.928361 0.909976 13 1 0 4.012157 -1.340251 -0.866477 14 1 0 -0.393146 -1.150874 1.122568 15 1 0 -0.344301 0.541847 1.601830 16 1 0 -0.802950 -0.326636 -1.287140 17 1 0 -1.426928 1.862674 -1.592176 18 1 0 -1.573027 2.167046 -0.004475 19 1 0 1.601201 -2.023602 -0.406713 20 1 0 -3.601773 -1.727843 0.166446 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8375111 0.5518326 0.4934143 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7208687140 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755201367 A.U. after 11 cycles Convg = 0.6092D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000486213 RMS 0.000099894 Step number 36 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.46D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00000 0.00136 0.00219 0.00418 0.01571 Eigenvalues --- 0.01708 0.02286 0.02487 0.03747 0.03799 Eigenvalues --- 0.04249 0.04675 0.05039 0.05269 0.05491 Eigenvalues --- 0.06209 0.06402 0.07408 0.09791 0.13335 Eigenvalues --- 0.15371 0.15530 0.15940 0.15979 0.16525 Eigenvalues --- 0.16725 0.17940 0.19043 0.22351 0.23275 Eigenvalues --- 0.23659 0.25090 0.26019 0.27498 0.31514 Eigenvalues --- 0.34209 0.34471 0.34539 0.34870 0.36145 Eigenvalues --- 0.43707 0.43742 0.44095 0.44139 0.44985 Eigenvalues --- 0.47495 0.50580 0.51084 0.53780 0.55121 Eigenvalues --- 0.57592 0.66748 1.02113 1.240981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.63123 0.00823 -0.53807 0.45832 -0.55972 Cosine: 0.923 > 0.500 Length: 2.466 GDIIS step was calculated using 5 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.07681716 RMS(Int)= 0.00217661 Iteration 2 RMS(Cart)= 0.00298891 RMS(Int)= 0.00001828 Iteration 3 RMS(Cart)= 0.00000398 RMS(Int)= 0.00001806 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001806 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59805 0.00001 0.00046 0.00030 0.00077 2.59882 R2 2.60251 0.00021 -0.00069 0.00043 -0.00027 2.60224 R3 2.04392 0.00000 -0.00034 -0.00025 -0.00059 2.04333 R4 2.58450 -0.00000 -0.00057 -0.00033 -0.00090 2.58359 R5 2.48438 -0.00009 0.00072 0.00011 0.00081 2.48519 R6 2.04486 0.00004 -0.00012 -0.00007 -0.00019 2.04467 R7 2.82215 0.00007 0.00016 -0.00045 -0.00029 2.82186 R8 2.94941 -0.00021 0.00214 0.00040 0.00254 2.95195 R9 2.07351 0.00008 -0.00024 -0.00014 -0.00037 2.07313 R10 2.07151 0.00001 -0.00039 -0.00014 -0.00053 2.07098 R11 2.62141 0.00005 0.00043 0.00020 0.00064 2.62205 R12 2.89023 0.00032 -0.00190 -0.00061 -0.00251 2.88772 R13 2.74746 0.00006 0.00111 0.00039 0.00151 2.74897 R14 2.07068 -0.00002 -0.00089 -0.00038 -0.00127 2.06941 R15 2.56599 -0.00049 0.00051 0.00031 0.00082 2.56681 R16 2.28925 -0.00009 0.00049 -0.00028 0.00021 2.28946 R17 1.92427 0.00002 -0.00032 -0.00025 -0.00058 1.92370 R18 1.92798 0.00004 0.00008 0.00010 0.00018 1.92817 R19 1.90903 -0.00002 0.00016 -0.00008 0.00007 1.90910 R20 1.84475 0.00018 -0.00048 -0.00043 -0.00091 1.84384 A1 1.94526 -0.00010 -0.00004 -0.00062 -0.00065 1.94460 A2 2.21910 0.00008 -0.00092 0.00012 -0.00080 2.21830 A3 2.11877 0.00003 0.00094 0.00049 0.00142 2.12019 A4 1.94994 -0.00003 -0.00015 -0.00023 -0.00038 1.94957 A5 2.13457 -0.00001 0.00051 0.00017 0.00068 2.13525 A6 2.19866 0.00004 -0.00037 0.00006 -0.00031 2.19835 A7 1.98321 0.00021 -0.00415 -0.00105 -0.00520 1.97800 A8 1.92594 -0.00010 -0.00194 0.00008 -0.00186 1.92408 A9 1.90614 -0.00005 0.00496 0.00022 0.00517 1.91131 A10 1.90282 -0.00002 0.00243 0.00124 0.00365 1.90647 A11 1.87886 -0.00007 -0.00235 -0.00098 -0.00332 1.87554 A12 1.86248 0.00000 0.00139 0.00057 0.00196 1.86444 A13 2.32275 0.00009 0.00219 0.00058 0.00268 2.32543 A14 1.81906 0.00002 -0.00014 0.00020 0.00004 1.81910 A15 2.14104 -0.00011 -0.00222 -0.00085 -0.00314 2.13790 A16 1.90165 -0.00015 0.00085 0.00057 0.00140 1.90304 A17 1.92356 0.00008 -0.00269 0.00038 -0.00231 1.92125 A18 1.88593 0.00003 -0.00080 -0.00008 -0.00088 1.88505 A19 1.96994 0.00013 -0.00285 -0.00104 -0.00390 1.96605 A20 1.87723 0.00000 0.00248 0.00005 0.00254 1.87977 A21 1.90322 -0.00010 0.00321 0.00015 0.00337 1.90659 A22 1.95834 -0.00011 0.00189 -0.00193 -0.00004 1.95830 A23 2.18429 -0.00013 -0.00050 0.00097 0.00047 2.18476 A24 2.14032 0.00025 -0.00138 0.00089 -0.00049 2.13983 A25 1.91915 -0.00016 0.00278 -0.00157 0.00121 1.92036 A26 1.89147 0.00017 -0.00173 0.00140 -0.00033 1.89114 A27 1.84218 -0.00005 0.00252 0.00081 0.00333 1.84551 A28 1.87661 0.00005 0.00011 0.00018 0.00030 1.87691 A29 2.20640 -0.00004 0.00074 -0.00017 0.00054 2.20694 A30 2.19957 -0.00001 -0.00103 0.00004 -0.00101 2.19856 A31 1.83388 0.00007 0.00021 0.00046 0.00067 1.83454 A32 1.85594 0.00004 -0.00097 -0.00024 -0.00121 1.85473 D1 -3.11907 -0.00000 0.00935 0.00261 0.01201 -3.10706 D2 -0.00605 0.00001 -0.00198 -0.00011 -0.00208 -0.00813 D3 0.01056 -0.00001 0.00752 0.00198 0.00954 0.02010 D4 3.12359 0.00000 -0.00380 -0.00073 -0.00455 3.11904 D5 0.00315 0.00001 0.00088 -0.00008 0.00080 0.00395 D6 -3.12728 0.00001 0.00260 0.00051 0.00313 -3.12415 D7 -0.00504 0.00003 -0.00190 -0.00032 -0.00221 -0.00725 D8 -3.11111 0.00004 0.00426 -0.00185 0.00243 -3.10868 D9 3.13100 0.00001 -0.00208 -0.00071 -0.00280 3.12821 D10 0.02493 0.00002 0.00407 -0.00224 0.00185 0.02678 D11 0.00123 -0.00002 0.00064 0.00025 0.00089 0.00212 D12 -3.13457 0.00000 0.00083 0.00065 0.00149 -3.13308 D13 1.60868 -0.00008 -0.08844 -0.03471 -0.12317 1.48551 D14 -1.50002 -0.00011 -0.07542 -0.03160 -0.10704 -1.60705 D15 -2.53124 -0.00003 -0.08976 -0.03379 -0.12354 -2.65478 D16 0.64325 -0.00005 -0.07673 -0.03068 -0.10741 0.53584 D17 -0.48914 -0.00011 -0.08626 -0.03292 -0.11917 -0.60831 D18 2.68535 -0.00013 -0.07323 -0.02981 -0.10303 2.58232 D19 2.90408 -0.00009 -0.02271 -0.00089 -0.02361 2.88047 D20 -1.20868 0.00003 -0.02752 -0.00156 -0.02910 -1.23778 D21 0.86937 -0.00003 -0.02566 -0.00122 -0.02688 0.84248 D22 0.74815 -0.00010 -0.01910 -0.00119 -0.02028 0.72786 D23 2.91857 0.00002 -0.02391 -0.00186 -0.02577 2.89280 D24 -1.28656 -0.00004 -0.02205 -0.00151 -0.02356 -1.31012 D25 -1.26594 -0.00006 -0.02074 -0.00197 -0.02270 -1.28864 D26 0.90448 0.00006 -0.02555 -0.00264 -0.02819 0.87630 D27 2.98253 0.00000 -0.02369 -0.00229 -0.02597 2.95656 D28 0.00651 -0.00002 0.00227 0.00025 0.00252 0.00903 D29 3.11276 -0.00003 -0.00382 0.00177 -0.00206 3.11070 D30 3.12332 -0.00001 -0.00752 -0.00208 -0.00954 3.11378 D31 -0.05362 -0.00002 -0.01361 -0.00056 -0.01412 -0.06774 D32 -1.28000 0.00012 -0.01768 0.00276 -0.01492 -1.29492 D33 1.83833 -0.00004 -0.01711 -0.00031 -0.01742 1.82091 D34 2.86036 0.00004 -0.01290 0.00257 -0.01033 2.85003 D35 -0.30450 -0.00012 -0.01233 -0.00050 -0.01282 -0.31732 D36 0.76026 0.00008 -0.01684 0.00300 -0.01384 0.74642 D37 -2.40460 -0.00008 -0.01626 -0.00007 -0.01633 -2.42093 D38 2.87195 0.00006 -0.05563 -0.01899 -0.07463 2.79732 D39 -1.40575 0.00001 -0.05210 -0.01809 -0.07020 -1.47594 D40 -1.28068 0.00002 -0.05851 -0.01870 -0.07721 -1.35789 D41 0.72481 -0.00003 -0.05499 -0.01780 -0.07278 0.65203 D42 0.80447 0.00004 -0.05502 -0.01920 -0.07421 0.73025 D43 2.80996 -0.00001 -0.05149 -0.01830 -0.06978 2.74018 D44 3.10465 -0.00006 -0.00118 0.00023 -0.00095 3.10371 D45 -0.01435 0.00010 -0.00175 0.00321 0.00146 -0.01289 Item Value Threshold Converged? Maximum Force 0.000486 0.002500 YES RMS Force 0.000100 0.001667 YES Maximum Displacement 0.355617 0.010000 NO RMS Displacement 0.076998 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137755 0.000000 3 C 2.633363 3.652019 0.000000 4 C 1.375234 2.222112 1.493263 0.000000 5 C 3.484711 4.490239 1.562103 2.552968 0.000000 6 C 4.898913 5.828554 2.516444 3.850536 1.528118 7 N 3.478386 4.942976 2.473174 3.091924 1.454690 8 N 2.180463 1.367179 2.526090 1.387532 3.422412 9 N 1.377046 1.315106 3.745692 2.273893 4.562714 10 O 5.521659 6.001725 3.042614 4.276851 2.397666 11 O 5.653821 6.845059 3.371737 4.756217 2.436416 12 H 1.081286 3.165849 3.058758 2.203265 3.758894 13 H 3.193194 1.081992 4.622605 3.254830 5.409880 14 H 3.436526 3.979072 1.097054 2.137034 2.184652 15 H 2.867008 4.314568 1.095915 2.126958 2.160678 16 H 3.661208 4.190721 2.167233 2.696990 1.095084 17 H 4.199994 5.479934 3.344084 3.861990 2.041259 18 H 4.071511 5.729842 2.857961 3.720181 2.022868 19 H 3.162533 2.128599 2.818754 2.143006 3.616137 20 H 6.410089 6.948784 3.858061 5.176431 3.226065 6 7 8 9 10 6 C 0.000000 7 N 2.482559 0.000000 8 N 4.620180 4.184850 0.000000 9 N 6.005937 4.642882 2.220000 0.000000 10 O 1.358298 3.658679 4.686611 6.454826 0.000000 11 O 1.211530 2.831919 5.687249 6.869944 2.255249 12 H 5.124069 3.364908 3.237536 2.149522 5.960745 13 H 6.698966 5.927254 2.150018 2.138038 6.727344 14 H 2.605955 3.399026 2.685603 4.357485 2.648019 15 H 2.836848 2.616325 3.357134 4.143652 3.598928 16 H 2.133555 2.089299 3.154613 4.471804 2.526120 17 H 2.837951 1.017977 4.784501 5.220398 3.938258 18 H 2.519099 1.020342 4.934961 5.346811 3.849625 19 H 4.571880 4.643728 1.010254 3.187278 4.343432 20 H 1.881363 4.347378 5.619905 7.388454 0.975718 11 12 13 14 15 11 O 0.000000 12 H 5.676204 0.000000 13 H 7.770070 4.183436 0.000000 14 H 3.547480 4.001992 4.812959 0.000000 15 H 3.334910 2.946341 5.339350 1.760833 0.000000 16 H 3.189094 4.140022 4.976397 2.591914 3.047659 17 H 3.108617 4.106994 6.388768 4.185555 3.611136 18 H 2.429961 3.772702 6.754445 3.714773 2.630134 19 H 5.717673 4.195103 2.548315 2.603195 3.761308 20 H 2.285997 6.788139 7.671527 3.404188 4.246698 16 17 18 19 20 16 H 0.000000 17 H 2.279032 0.000000 18 H 2.901087 1.625086 0.000000 19 H 3.214926 5.185229 5.383381 0.000000 20 H 3.448229 4.579410 4.361101 5.244748 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213853 0.966370 0.415782 2 6 0 3.278759 -0.709788 -0.375716 3 6 0 -0.142440 -0.153359 0.774514 4 6 0 1.301567 -0.062653 0.405124 5 6 0 -1.104568 0.264195 -0.383123 6 6 0 -2.519111 -0.208729 -0.050627 7 7 0 -1.030783 1.700701 -0.600222 8 7 0 2.006223 -1.137684 -0.117383 9 7 0 3.437603 0.558468 -0.066200 10 8 0 -2.661327 -1.550665 -0.205405 11 8 0 -3.420375 0.503024 0.335295 12 1 0 2.044248 1.985081 0.736160 13 1 0 4.038845 -1.365049 -0.780201 14 1 0 -0.388003 -1.172233 1.098738 15 1 0 -0.344909 0.507593 1.624913 16 1 0 -0.785037 -0.255104 -1.292758 17 1 0 -1.382377 1.931722 -1.527200 18 1 0 -1.662872 2.157922 0.057433 19 1 0 1.650228 -2.074342 -0.246044 20 1 0 -3.576159 -1.761073 0.060746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8149407 0.5554454 0.4925164 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7840993322 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755213355 A.U. after 12 cycles Convg = 0.9969D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000910742 RMS 0.000189993 Step number 37 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.37D-01 RLast= 3.44D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00001 0.00060 0.00273 0.00395 0.01528 Eigenvalues --- 0.01712 0.02286 0.02488 0.03633 0.03748 Eigenvalues --- 0.04244 0.04632 0.05038 0.05260 0.05455 Eigenvalues --- 0.06201 0.06371 0.07365 0.09743 0.13022 Eigenvalues --- 0.15355 0.15569 0.15938 0.15976 0.16518 Eigenvalues --- 0.16699 0.17878 0.19051 0.22356 0.23258 Eigenvalues --- 0.23624 0.25066 0.25954 0.27344 0.31508 Eigenvalues --- 0.34241 0.34332 0.34525 0.34825 0.36164 Eigenvalues --- 0.43699 0.43751 0.44096 0.44139 0.44983 Eigenvalues --- 0.47485 0.50565 0.50947 0.53753 0.55084 Eigenvalues --- 0.57580 0.66754 1.02076 1.252271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.45038 0.84216 -0.02127 0.01346 -0.28473 Cosine: 0.818 > 0.500 Length: 0.711 GDIIS step was calculated using 5 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.01810061 RMS(Int)= 0.00016061 Iteration 2 RMS(Cart)= 0.00018418 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000378 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59882 0.00007 -0.00009 0.00021 0.00012 2.59894 R2 2.60224 0.00037 -0.00056 0.00035 -0.00021 2.60203 R3 2.04333 0.00002 0.00023 -0.00009 0.00015 2.04348 R4 2.58359 0.00013 0.00018 -0.00020 -0.00002 2.58358 R5 2.48519 -0.00027 -0.00001 0.00001 0.00000 2.48519 R6 2.04467 0.00010 -0.00000 0.00001 0.00001 2.04468 R7 2.82186 0.00047 0.00033 0.00022 0.00054 2.82240 R8 2.95195 -0.00057 -0.00071 -0.00100 -0.00171 2.95024 R9 2.07313 0.00013 0.00004 0.00001 0.00005 2.07318 R10 2.07098 0.00011 0.00023 0.00019 0.00043 2.07141 R11 2.62205 -0.00004 -0.00042 -0.00003 -0.00045 2.62161 R12 2.88772 0.00060 0.00024 0.00046 0.00070 2.88843 R13 2.74897 0.00032 -0.00053 0.00007 -0.00046 2.74851 R14 2.06941 0.00009 0.00057 0.00006 0.00063 2.07004 R15 2.56681 -0.00091 -0.00010 -0.00043 -0.00053 2.56628 R16 2.28946 -0.00008 0.00019 -0.00005 0.00015 2.28961 R17 1.92370 0.00002 0.00020 -0.00001 0.00020 1.92390 R18 1.92817 -0.00003 -0.00006 0.00008 0.00002 1.92819 R19 1.90910 -0.00006 0.00006 -0.00001 0.00005 1.90915 R20 1.84384 0.00066 0.00017 -0.00013 0.00004 1.84388 A1 1.94460 -0.00005 0.00046 -0.00051 -0.00004 1.94456 A2 2.21830 0.00005 -0.00020 0.00028 0.00008 2.21838 A3 2.12019 -0.00000 -0.00025 0.00024 -0.00002 2.12018 A4 1.94957 0.00000 0.00019 -0.00027 -0.00009 1.94948 A5 2.13525 -0.00005 -0.00003 0.00013 0.00009 2.13534 A6 2.19835 0.00005 -0.00015 0.00015 0.00000 2.19835 A7 1.97800 0.00022 0.00129 0.00064 0.00193 1.97993 A8 1.92408 -0.00010 0.00051 -0.00041 0.00010 1.92418 A9 1.91131 0.00005 -0.00078 0.00052 -0.00026 1.91105 A10 1.90647 -0.00002 -0.00199 -0.00095 -0.00295 1.90352 A11 1.87554 -0.00013 0.00146 0.00056 0.00202 1.87756 A12 1.86444 -0.00003 -0.00057 -0.00039 -0.00096 1.86348 A13 2.32543 -0.00004 -0.00080 0.00044 -0.00038 2.32505 A14 1.81910 -0.00007 -0.00013 0.00015 0.00002 1.81912 A15 2.13790 0.00011 0.00109 -0.00055 0.00052 2.13842 A16 1.90304 -0.00032 0.00044 -0.00019 0.00026 1.90330 A17 1.92125 0.00008 0.00061 0.00058 0.00119 1.92244 A18 1.88505 0.00005 -0.00019 0.00038 0.00019 1.88523 A19 1.96605 0.00030 0.00099 -0.00037 0.00063 1.96667 A20 1.87977 -0.00001 -0.00144 0.00034 -0.00110 1.87867 A21 1.90659 -0.00011 -0.00051 -0.00073 -0.00123 1.90535 A22 1.95830 0.00005 0.00127 -0.00040 0.00087 1.95917 A23 2.18476 -0.00031 -0.00032 0.00005 -0.00028 2.18448 A24 2.13983 0.00025 -0.00084 0.00035 -0.00049 2.13934 A25 1.92036 -0.00007 0.00052 -0.00123 -0.00071 1.91965 A26 1.89114 0.00002 -0.00010 0.00085 0.00075 1.89189 A27 1.84551 -0.00001 -0.00087 0.00002 -0.00085 1.84466 A28 1.87691 0.00010 -0.00013 0.00022 0.00010 1.87701 A29 2.20694 -0.00005 0.00006 -0.00023 -0.00018 2.20676 A30 2.19856 -0.00005 0.00010 0.00001 0.00011 2.19867 A31 1.83454 0.00001 -0.00038 0.00040 0.00002 1.83456 A32 1.85473 0.00024 -0.00003 0.00002 -0.00001 1.85472 D1 -3.10706 -0.00004 -0.00327 -0.00161 -0.00487 -3.11193 D2 -0.00813 0.00004 0.00024 -0.00027 -0.00003 -0.00815 D3 0.02010 -0.00004 -0.00225 -0.00072 -0.00297 0.01714 D4 3.11904 0.00003 0.00126 0.00062 0.00188 3.12091 D5 0.00395 -0.00001 0.00021 -0.00029 -0.00008 0.00386 D6 -3.12415 -0.00001 -0.00074 -0.00112 -0.00186 -3.12601 D7 -0.00725 0.00004 0.00077 -0.00095 -0.00018 -0.00744 D8 -3.10868 0.00003 0.00022 -0.00106 -0.00084 -3.10952 D9 3.12821 0.00002 0.00129 -0.00033 0.00096 3.12917 D10 0.02678 0.00000 0.00074 -0.00044 0.00031 0.02709 D11 0.00212 -0.00002 -0.00060 0.00076 0.00016 0.00228 D12 -3.13308 0.00001 -0.00114 0.00010 -0.00103 -3.13411 D13 1.48551 -0.00004 0.03286 -0.01022 0.02264 1.50814 D14 -1.60705 -0.00012 0.02887 -0.01178 0.01708 -1.58997 D15 -2.65478 0.00002 0.03156 -0.01132 0.02024 -2.63454 D16 0.53584 -0.00006 0.02756 -0.01288 0.01468 0.55053 D17 -0.60831 -0.00005 0.03069 -0.01172 0.01898 -0.58933 D18 2.58232 -0.00013 0.02670 -0.01328 0.01342 2.59573 D19 2.88047 -0.00012 0.00912 0.00289 0.01201 2.89247 D20 -1.23778 0.00009 0.01107 0.00269 0.01376 -1.22402 D21 0.84248 0.00003 0.01069 0.00237 0.01307 0.85555 D22 0.72786 -0.00013 0.00905 0.00368 0.01273 0.74060 D23 2.89280 0.00009 0.01101 0.00348 0.01449 2.90729 D24 -1.31012 0.00003 0.01063 0.00317 0.01379 -1.29633 D25 -1.28864 -0.00001 0.00996 0.00433 0.01430 -1.27434 D26 0.87630 0.00020 0.01192 0.00413 0.01605 0.89235 D27 2.95656 0.00014 0.01154 0.00382 0.01536 2.97192 D28 0.00903 -0.00005 -0.00059 0.00071 0.00012 0.00915 D29 3.11070 -0.00003 -0.00005 0.00081 0.00076 3.11146 D30 3.11378 0.00001 0.00238 0.00189 0.00428 3.11806 D31 -0.06774 0.00003 0.00292 0.00200 0.00492 -0.06281 D32 -1.29492 0.00020 0.00739 -0.00525 0.00214 -1.29278 D33 1.82091 0.00002 0.01189 -0.00496 0.00693 1.82785 D34 2.85003 0.00013 0.00562 -0.00561 0.00001 2.85004 D35 -0.31732 -0.00006 0.01012 -0.00532 0.00480 -0.31252 D36 0.74642 0.00009 0.00661 -0.00471 0.00190 0.74832 D37 -2.42093 -0.00009 0.01111 -0.00442 0.00669 -2.41424 D38 2.79732 0.00020 0.02639 0.00151 0.02790 2.82522 D39 -1.47594 0.00016 0.02558 0.00135 0.02692 -1.44902 D40 -1.35789 0.00006 0.02809 0.00143 0.02952 -1.32837 D41 0.65203 0.00002 0.02727 0.00128 0.02855 0.68058 D42 0.73025 0.00016 0.02657 0.00114 0.02770 0.75796 D43 2.74018 0.00012 0.02575 0.00098 0.02673 2.76691 D44 3.10371 -0.00009 0.00124 0.00177 0.00300 3.10671 D45 -0.01289 0.00009 -0.00314 0.00150 -0.00165 -0.01454 Item Value Threshold Converged? Maximum Force 0.000911 0.002500 YES RMS Force 0.000190 0.001667 YES Maximum Displacement 0.065829 0.010000 NO RMS Displacement 0.018093 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137682 0.000000 3 C 2.633473 3.652409 0.000000 4 C 1.375298 2.221991 1.493551 0.000000 5 C 3.495380 4.489566 1.561198 2.554060 0.000000 6 C 4.905134 5.833544 2.516234 3.853237 1.528489 7 N 3.484853 4.929754 2.473251 3.086476 1.454448 8 N 2.180339 1.367169 2.526502 1.387295 3.415618 9 N 1.376934 1.315108 3.745884 2.273819 4.569969 10 O 5.532476 6.016689 3.042002 4.284303 2.398451 11 O 5.655724 6.847151 3.374427 4.757827 2.436648 12 H 1.081363 3.165863 3.058752 2.203434 3.776743 13 H 3.193122 1.081998 4.623054 3.254716 5.406588 14 H 3.433897 3.980846 1.097080 2.137377 2.181686 15 H 2.862949 4.315242 1.096140 2.127188 2.161575 16 H 3.685025 4.196261 2.166824 2.703954 1.095417 17 H 4.230604 5.487690 3.347448 3.871922 2.040639 18 H 4.047649 5.700527 2.845415 3.696487 2.023185 19 H 3.162479 2.128517 2.819288 2.142866 3.601654 20 H 6.418804 6.964833 3.858910 5.184099 3.226757 6 7 8 9 10 6 C 0.000000 7 N 2.483191 0.000000 8 N 4.622266 4.167057 0.000000 9 N 6.012849 4.641169 2.219926 0.000000 10 O 1.358015 3.659288 4.697763 6.469534 0.000000 11 O 1.211607 2.831990 5.688922 6.872048 2.254761 12 H 5.131880 3.386902 3.237501 2.149475 5.970611 13 H 6.703670 5.909665 2.150067 2.138046 6.743739 14 H 2.607681 3.398931 2.689801 4.356266 2.646021 15 H 2.831025 2.625407 3.359944 4.141196 3.589224 16 H 2.133300 2.088453 3.147594 4.491767 2.526978 17 H 2.824437 1.018082 4.780829 5.245404 3.928980 18 H 2.530071 1.020352 4.907541 5.319339 3.859177 19 H 4.571045 4.619005 1.010280 3.187205 4.352430 20 H 1.881130 4.347640 5.633536 7.401947 0.975740 11 12 13 14 15 11 O 0.000000 12 H 5.678465 0.000000 13 H 7.772101 4.183438 0.000000 14 H 3.556111 3.997221 4.815821 0.000000 15 H 3.333334 2.938734 5.340964 1.760409 0.000000 16 H 3.187455 4.173535 4.976926 2.583566 3.049643 17 H 3.084865 4.154848 6.391057 4.184425 3.618327 18 H 2.445692 3.754751 6.723623 3.709628 2.618995 19 H 5.719042 4.195137 2.548256 2.610978 3.766711 20 H 2.285278 6.794129 7.690154 3.406971 4.237197 16 17 18 19 20 16 H 0.000000 17 H 2.285364 0.000000 18 H 2.904429 1.624656 0.000000 19 H 3.190831 5.167942 5.356848 0.000000 20 H 3.448281 4.564873 4.372879 5.259082 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218289 0.960584 0.434538 2 6 0 3.280016 -0.705670 -0.381559 3 6 0 -0.142393 -0.157317 0.770186 4 6 0 1.302282 -0.064776 0.402703 5 6 0 -1.105320 0.256098 -0.387050 6 6 0 -2.522235 -0.204406 -0.045634 7 7 0 -1.022242 1.689366 -0.619993 8 7 0 2.004889 -1.133067 -0.135521 9 7 0 3.442272 0.556503 -0.049744 10 8 0 -2.674371 -1.546644 -0.185132 11 8 0 -3.419144 0.518168 0.330441 12 1 0 2.051657 1.973903 0.773306 13 1 0 4.039022 -1.356457 -0.795208 14 1 0 -0.387414 -1.176701 1.093305 15 1 0 -0.346176 0.501986 1.621841 16 1 0 -0.793223 -0.274274 -1.293273 17 1 0 -1.400644 1.915284 -1.537743 18 1 0 -1.628443 2.160514 0.052062 19 1 0 1.645878 -2.065935 -0.282264 20 1 0 -3.590799 -1.747203 0.083204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8248714 0.5540881 0.4922127 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.7199179847 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755225762 A.U. after 11 cycles Convg = 0.9643D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000672042 RMS 0.000174692 Step number 38 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.13D-01 RLast= 9.30D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00002 0.00059 0.00291 0.00411 0.01576 Eigenvalues --- 0.01662 0.02296 0.02484 0.03724 0.03760 Eigenvalues --- 0.04242 0.04607 0.05067 0.05336 0.05450 Eigenvalues --- 0.06221 0.06375 0.07487 0.09847 0.13002 Eigenvalues --- 0.15344 0.15585 0.15905 0.15982 0.16497 Eigenvalues --- 0.16697 0.18156 0.19161 0.22430 0.23289 Eigenvalues --- 0.23658 0.24954 0.25977 0.28017 0.31529 Eigenvalues --- 0.34241 0.34267 0.34530 0.34835 0.36147 Eigenvalues --- 0.43286 0.43794 0.44095 0.44145 0.44773 Eigenvalues --- 0.47173 0.50510 0.51074 0.53753 0.55102 Eigenvalues --- 0.57497 0.65110 1.01177 1.064911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.54755 -0.20009 -0.88363 0.08543 0.55195 DIIS coeff's: -0.10122 Cosine: 0.751 > 0.500 Length: 1.119 GDIIS step was calculated using 6 of the last 38 vectors. Iteration 1 RMS(Cart)= 0.01080030 RMS(Int)= 0.00004113 Iteration 2 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59894 -0.00004 0.00020 -0.00003 0.00016 2.59910 R2 2.60203 0.00038 0.00006 0.00038 0.00044 2.60247 R3 2.04348 0.00000 0.00001 -0.00013 -0.00013 2.04335 R4 2.58358 0.00016 -0.00006 -0.00001 -0.00007 2.58350 R5 2.48519 -0.00029 -0.00005 -0.00016 -0.00020 2.48499 R6 2.04468 0.00009 -0.00003 0.00003 -0.00000 2.04468 R7 2.82240 0.00027 0.00009 0.00048 0.00057 2.82297 R8 2.95024 -0.00035 -0.00086 -0.00061 -0.00148 2.94876 R9 2.07318 0.00015 -0.00006 -0.00006 -0.00012 2.07306 R10 2.07141 0.00002 0.00015 0.00019 0.00034 2.07174 R11 2.62161 0.00006 -0.00018 -0.00006 -0.00025 2.62136 R12 2.88843 0.00058 0.00010 0.00076 0.00086 2.88929 R13 2.74851 0.00020 0.00008 0.00009 0.00016 2.74867 R14 2.07004 -0.00002 0.00026 -0.00001 0.00025 2.07029 R15 2.56628 -0.00067 -0.00012 -0.00016 -0.00029 2.56599 R16 2.28961 -0.00018 -0.00007 -0.00013 -0.00020 2.28941 R17 1.92390 0.00001 0.00000 -0.00006 -0.00005 1.92384 R18 1.92819 -0.00006 0.00003 -0.00017 -0.00014 1.92805 R19 1.90915 -0.00008 -0.00008 -0.00004 -0.00012 1.90903 R20 1.84388 0.00063 0.00001 0.00001 0.00002 1.84390 A1 1.94456 -0.00000 -0.00018 0.00022 0.00004 1.94460 A2 2.21838 0.00006 0.00010 0.00003 0.00013 2.21851 A3 2.12018 -0.00006 0.00009 -0.00026 -0.00017 2.12001 A4 1.94948 0.00002 -0.00003 0.00014 0.00012 1.94959 A5 2.13534 -0.00007 -0.00001 -0.00005 -0.00007 2.13527 A6 2.19835 0.00005 0.00004 -0.00009 -0.00005 2.19831 A7 1.97993 0.00022 0.00073 -0.00018 0.00056 1.98049 A8 1.92418 -0.00017 0.00061 -0.00045 0.00017 1.92434 A9 1.91105 0.00003 -0.00071 0.00093 0.00022 1.91127 A10 1.90352 0.00010 -0.00090 0.00019 -0.00070 1.90282 A11 1.87756 -0.00017 0.00053 -0.00022 0.00030 1.87787 A12 1.86348 -0.00003 -0.00034 -0.00028 -0.00062 1.86286 A13 2.32505 0.00003 -0.00042 0.00040 -0.00000 2.32505 A14 1.81912 -0.00007 0.00006 -0.00022 -0.00016 1.81896 A15 2.13842 0.00004 0.00040 -0.00014 0.00028 2.13870 A16 1.90330 -0.00034 0.00112 -0.00079 0.00035 1.90365 A17 1.92244 0.00007 0.00119 -0.00014 0.00105 1.92349 A18 1.88523 0.00005 0.00000 0.00023 0.00023 1.88546 A19 1.96667 0.00032 0.00008 -0.00015 -0.00007 1.96660 A20 1.87867 -0.00000 -0.00154 0.00060 -0.00094 1.87773 A21 1.90535 -0.00012 -0.00093 0.00029 -0.00065 1.90470 A22 1.95917 -0.00018 -0.00042 0.00018 -0.00025 1.95892 A23 2.18448 -0.00023 0.00014 -0.00008 0.00005 2.18453 A24 2.13934 0.00040 0.00032 -0.00011 0.00021 2.13954 A25 1.91965 -0.00003 -0.00113 0.00052 -0.00061 1.91904 A26 1.89189 -0.00006 0.00150 -0.00113 0.00038 1.89226 A27 1.84466 -0.00003 -0.00013 0.00019 0.00006 1.84472 A28 1.87701 0.00006 0.00006 0.00014 0.00021 1.87722 A29 2.20676 -0.00003 -0.00021 0.00002 -0.00018 2.20658 A30 2.19867 -0.00003 0.00023 -0.00015 0.00008 2.19875 A31 1.83456 -0.00000 0.00009 -0.00029 -0.00020 1.83436 A32 1.85472 0.00022 -0.00008 0.00066 0.00058 1.85531 D1 -3.11193 0.00001 -0.00195 -0.00131 -0.00328 -3.11521 D2 -0.00815 0.00006 0.00061 0.00004 0.00065 -0.00750 D3 0.01714 -0.00004 -0.00124 -0.00186 -0.00311 0.01402 D4 3.12091 0.00001 0.00133 -0.00052 0.00082 3.12173 D5 0.00386 -0.00001 0.00004 -0.00022 -0.00017 0.00369 D6 -3.12601 0.00004 -0.00062 0.00030 -0.00033 -3.12634 D7 -0.00744 0.00008 0.00113 -0.00031 0.00082 -0.00661 D8 -3.10952 0.00004 -0.00166 -0.00063 -0.00230 -3.11181 D9 3.12917 0.00003 0.00101 0.00011 0.00112 3.13028 D10 0.02709 -0.00001 -0.00178 -0.00022 -0.00200 0.02508 D11 0.00228 -0.00004 -0.00072 0.00032 -0.00041 0.00187 D12 -3.13411 0.00001 -0.00059 -0.00011 -0.00071 -3.13482 D13 1.50814 -0.00011 0.00634 -0.01045 -0.00410 1.50404 D14 -1.58997 -0.00017 0.00339 -0.01200 -0.00861 -1.59858 D15 -2.63454 0.00005 0.00617 -0.01066 -0.00449 -2.63903 D16 0.55053 -0.00000 0.00322 -0.01221 -0.00899 0.54153 D17 -0.58933 -0.00006 0.00569 -0.01070 -0.00501 -0.59434 D18 2.59573 -0.00012 0.00274 -0.01225 -0.00952 2.58622 D19 2.89247 -0.00015 0.01184 0.00179 0.01362 2.90610 D20 -1.22402 0.00008 0.01350 0.00097 0.01447 -1.20955 D21 0.85555 0.00000 0.01306 0.00137 0.01443 0.86998 D22 0.74060 -0.00016 0.01120 0.00234 0.01354 0.75414 D23 2.90729 0.00006 0.01287 0.00152 0.01439 2.92168 D24 -1.29633 -0.00001 0.01242 0.00192 0.01435 -1.28198 D25 -1.27434 -0.00009 0.01178 0.00269 0.01447 -1.25987 D26 0.89235 0.00013 0.01345 0.00187 0.01532 0.90767 D27 2.97192 0.00006 0.01300 0.00227 0.01528 2.98720 D28 0.00915 -0.00008 -0.00101 0.00015 -0.00086 0.00829 D29 3.11146 -0.00004 0.00175 0.00048 0.00223 3.11369 D30 3.11806 -0.00004 0.00122 0.00133 0.00253 3.12059 D31 -0.06281 0.00000 0.00398 0.00166 0.00562 -0.05719 D32 -1.29278 0.00028 0.00667 -0.00095 0.00573 -1.28705 D33 1.82785 -0.00008 0.00833 -0.00200 0.00633 1.83417 D34 2.85004 0.00021 0.00428 -0.00010 0.00418 2.85422 D35 -0.31252 -0.00015 0.00593 -0.00115 0.00478 -0.30774 D36 0.74832 0.00016 0.00643 -0.00077 0.00567 0.75399 D37 -2.41424 -0.00020 0.00809 -0.00182 0.00627 -2.40797 D38 2.82522 0.00018 0.01195 -0.00119 0.01077 2.83598 D39 -1.44902 0.00009 0.01203 -0.00132 0.01072 -1.43830 D40 -1.32837 0.00002 0.01434 -0.00241 0.01192 -1.31645 D41 0.68058 -0.00007 0.01442 -0.00254 0.01188 0.69246 D42 0.75796 0.00014 0.01181 -0.00156 0.01025 0.76821 D43 2.76691 0.00006 0.01189 -0.00168 0.01021 2.77712 D44 3.10671 -0.00018 0.00209 0.00032 0.00241 3.10912 D45 -0.01454 0.00017 0.00049 0.00134 0.00183 -0.01271 Item Value Threshold Converged? Maximum Force 0.000672 0.002500 YES RMS Force 0.000175 0.001667 YES Maximum Displacement 0.038575 0.010000 NO RMS Displacement 0.010800 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137624 0.000000 3 C 2.633828 3.652829 0.000000 4 C 1.375385 2.222027 1.493851 0.000000 5 C 3.494038 4.493389 1.560416 2.554115 0.000000 6 C 4.903137 5.842278 2.516276 3.855581 1.528946 7 N 3.474160 4.922148 2.473577 3.079447 1.454535 8 N 2.180171 1.367131 2.526849 1.387164 3.420141 9 N 1.377168 1.315002 3.746514 2.274116 4.571406 10 O 5.535167 6.033251 3.038594 4.289533 2.398520 11 O 5.649568 6.852163 3.377126 4.758611 2.437007 12 H 1.081295 3.165696 3.059124 2.203526 3.772895 13 H 3.193095 1.081998 4.623404 3.254704 5.411428 14 H 3.434933 3.980033 1.097018 2.137713 2.180435 15 H 2.864603 4.314525 1.096318 2.127747 2.161248 16 H 3.693018 4.209181 2.166408 2.710073 1.095551 17 H 4.229343 5.490737 3.348571 3.871798 2.040278 18 H 4.022818 5.683621 2.840831 3.680821 2.023470 19 H 3.162313 2.128333 2.819592 2.142733 3.607274 20 H 6.420877 6.982017 3.857657 5.189985 3.227245 6 7 8 9 10 6 C 0.000000 7 N 2.483587 0.000000 8 N 4.633003 4.162081 0.000000 9 N 6.015714 4.631200 2.219895 0.000000 10 O 1.357863 3.659930 4.714566 6.479374 0.000000 11 O 1.211501 2.831710 5.697625 6.869943 2.254662 12 H 5.124097 3.374784 3.237301 2.149530 5.966955 13 H 6.715164 5.902461 2.149994 2.137925 6.764599 14 H 2.612223 3.400060 2.688363 4.356696 2.643058 15 H 2.823972 2.632762 3.358667 4.141932 3.575470 16 H 2.133092 2.088161 3.158557 4.503606 2.528203 17 H 2.818774 1.018055 4.784160 5.246540 3.926620 18 H 2.534729 1.020279 4.896388 5.296183 3.862996 19 H 4.586414 4.615891 1.010215 3.187071 4.374770 20 H 1.881400 4.348463 5.651471 7.411365 0.975750 11 12 13 14 15 11 O 0.000000 12 H 5.665367 0.000000 13 H 7.779881 4.183303 0.000000 14 H 3.566902 3.999077 4.814509 0.000000 15 H 3.330188 2.941943 5.339774 1.760095 0.000000 16 H 3.185879 4.179249 4.990631 2.576777 3.050507 17 H 3.073772 4.151265 6.394964 4.183919 3.623988 18 H 2.452504 3.724327 6.708016 3.711279 2.617423 19 H 5.733684 4.194961 2.547956 2.608809 3.764887 20 H 2.285817 6.788937 7.712236 3.409270 4.224461 16 17 18 19 20 16 H 0.000000 17 H 2.287430 0.000000 18 H 2.905668 1.624614 0.000000 19 H 3.199610 5.171458 5.351108 0.000000 20 H 3.448632 4.560195 4.378349 5.283688 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.213811 0.958909 0.438992 2 6 0 3.285562 -0.699182 -0.380472 3 6 0 -0.143007 -0.171131 0.763748 4 6 0 1.302071 -0.070074 0.398879 5 6 0 -1.106137 0.251317 -0.388995 6 6 0 -2.525691 -0.200361 -0.044712 7 7 0 -1.014284 1.684337 -0.620699 8 7 0 2.011451 -1.133012 -0.140717 9 7 0 3.441515 0.562040 -0.042495 10 8 0 -2.685175 -1.541996 -0.180266 11 8 0 -3.418261 0.528301 0.329594 12 1 0 2.041926 1.969892 0.781873 13 1 0 4.048577 -1.344889 -0.794706 14 1 0 -0.385418 -1.194689 1.075222 15 1 0 -0.349898 0.477639 1.622938 16 1 0 -0.801035 -0.279572 -1.297456 17 1 0 -1.403722 1.914453 -1.532741 18 1 0 -1.606912 2.159651 0.060358 19 1 0 1.656565 -2.066226 -0.294673 20 1 0 -3.603012 -1.737117 0.087302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8335424 0.5532978 0.4917218 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6869147488 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755230663 A.U. after 10 cycles Convg = 0.6286D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000606296 RMS 0.000156681 Step number 39 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.36D+00 RLast= 5.65D-02 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00002 0.00040 0.00257 0.00446 0.01586 Eigenvalues --- 0.01631 0.02307 0.02482 0.03698 0.03875 Eigenvalues --- 0.04240 0.04583 0.05124 0.05355 0.05448 Eigenvalues --- 0.06239 0.06398 0.07576 0.09923 0.13117 Eigenvalues --- 0.15340 0.15660 0.15936 0.15986 0.16553 Eigenvalues --- 0.16700 0.18271 0.19001 0.22543 0.23273 Eigenvalues --- 0.23705 0.25511 0.25948 0.28037 0.31718 Eigenvalues --- 0.34061 0.34322 0.34541 0.34866 0.36127 Eigenvalues --- 0.43124 0.43947 0.44108 0.44154 0.44660 Eigenvalues --- 0.47131 0.50512 0.51067 0.53768 0.55104 Eigenvalues --- 0.57512 0.63997 1.01725 1.050171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.45245 -0.14844 0.08466 -0.20112 -0.05007 DIIS coeff's: -0.16192 0.02443 Cosine: 0.909 > 0.500 Length: 1.914 GDIIS step was calculated using 7 of the last 39 vectors. Iteration 1 RMS(Cart)= 0.03869312 RMS(Int)= 0.00053080 Iteration 2 RMS(Cart)= 0.00076951 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59910 -0.00011 0.00045 0.00001 0.00046 2.59957 R2 2.60247 0.00019 -0.00008 0.00014 0.00006 2.60253 R3 2.04335 0.00004 -0.00028 -0.00007 -0.00035 2.04300 R4 2.58350 0.00014 -0.00049 -0.00004 -0.00053 2.58298 R5 2.48499 -0.00016 0.00035 0.00003 0.00038 2.48537 R6 2.04468 0.00010 -0.00008 0.00003 -0.00005 2.04463 R7 2.82297 0.00016 0.00032 0.00040 0.00072 2.82369 R8 2.94876 -0.00016 0.00009 -0.00044 -0.00035 2.94841 R9 2.07306 0.00014 -0.00021 -0.00010 -0.00031 2.07276 R10 2.07174 -0.00001 0.00006 0.00007 0.00013 2.07187 R11 2.62136 0.00014 0.00003 0.00005 0.00008 2.62144 R12 2.88929 0.00049 -0.00059 0.00048 -0.00011 2.88918 R13 2.74867 0.00005 0.00048 0.00027 0.00074 2.74942 R14 2.07029 -0.00005 -0.00027 -0.00001 -0.00028 2.07001 R15 2.56599 -0.00055 0.00011 -0.00033 -0.00022 2.56577 R16 2.28941 -0.00006 0.00010 0.00005 0.00015 2.28955 R17 1.92384 0.00004 -0.00022 0.00001 -0.00021 1.92363 R18 1.92805 -0.00002 0.00003 0.00004 0.00007 1.92812 R19 1.90903 -0.00003 0.00004 -0.00001 0.00003 1.90906 R20 1.84390 0.00061 -0.00050 0.00011 -0.00038 1.84352 A1 1.94460 -0.00002 -0.00028 -0.00016 -0.00043 1.94417 A2 2.21851 0.00007 -0.00035 0.00017 -0.00018 2.21833 A3 2.12001 -0.00005 0.00062 -0.00002 0.00060 2.12060 A4 1.94959 -0.00004 -0.00018 -0.00004 -0.00023 1.94937 A5 2.13527 -0.00005 0.00040 -0.00009 0.00031 2.13558 A6 2.19831 0.00008 -0.00021 0.00013 -0.00008 2.19823 A7 1.98049 0.00034 -0.00163 0.00004 -0.00160 1.97889 A8 1.92434 -0.00023 -0.00098 -0.00084 -0.00182 1.92252 A9 1.91127 -0.00001 0.00275 0.00092 0.00367 1.91494 A10 1.90282 0.00005 0.00022 0.00013 0.00034 1.90316 A11 1.87787 -0.00016 -0.00059 0.00001 -0.00057 1.87730 A12 1.86286 -0.00000 0.00037 -0.00026 0.00011 1.86297 A13 2.32505 0.00007 0.00129 0.00038 0.00166 2.32671 A14 1.81896 -0.00000 -0.00006 0.00010 0.00003 1.81899 A15 2.13870 -0.00007 -0.00132 -0.00044 -0.00177 2.13693 A16 1.90365 -0.00036 0.00053 -0.00013 0.00040 1.90405 A17 1.92349 0.00005 -0.00045 -0.00018 -0.00063 1.92286 A18 1.88546 0.00005 -0.00028 0.00006 -0.00021 1.88525 A19 1.96660 0.00034 -0.00169 -0.00053 -0.00221 1.96439 A20 1.87773 0.00001 0.00082 0.00015 0.00097 1.87870 A21 1.90470 -0.00010 0.00113 0.00066 0.00179 1.90650 A22 1.95892 -0.00016 0.00036 0.00021 0.00057 1.95950 A23 2.18453 -0.00022 0.00023 -0.00046 -0.00022 2.18431 A24 2.13954 0.00037 -0.00057 0.00024 -0.00033 2.13921 A25 1.91904 0.00002 0.00028 0.00020 0.00048 1.91952 A26 1.89226 -0.00007 -0.00013 -0.00052 -0.00065 1.89161 A27 1.84472 -0.00008 0.00127 -0.00005 0.00122 1.84594 A28 1.87722 -0.00001 0.00028 0.00000 0.00028 1.87751 A29 2.20658 0.00001 0.00016 0.00015 0.00031 2.20689 A30 2.19875 -0.00000 -0.00049 -0.00012 -0.00061 2.19814 A31 1.83436 0.00006 0.00023 0.00010 0.00033 1.83469 A32 1.85531 0.00014 -0.00035 0.00004 -0.00031 1.85499 D1 -3.11521 0.00003 0.00270 -0.00115 0.00156 -3.11365 D2 -0.00750 0.00006 -0.00106 0.00022 -0.00084 -0.00834 D3 0.01402 -0.00004 0.00230 -0.00190 0.00041 0.01443 D4 3.12173 -0.00001 -0.00145 -0.00054 -0.00200 3.11974 D5 0.00369 -0.00002 0.00025 -0.00016 0.00009 0.00378 D6 -3.12634 0.00004 0.00062 0.00055 0.00118 -3.12517 D7 -0.00661 0.00007 -0.00141 0.00011 -0.00130 -0.00791 D8 -3.11181 0.00004 0.00016 -0.00078 -0.00061 -3.11243 D9 3.13028 0.00001 -0.00084 0.00038 -0.00046 3.12982 D10 0.02508 -0.00001 0.00073 -0.00051 0.00022 0.02530 D11 0.00187 -0.00003 0.00072 0.00003 0.00074 0.00261 D12 -3.13482 0.00002 0.00012 -0.00026 -0.00013 -3.13495 D13 1.50404 -0.00009 -0.05441 -0.00902 -0.06343 1.44061 D14 -1.59858 -0.00012 -0.05011 -0.01060 -0.06072 -1.65930 D15 -2.63903 0.00005 -0.05605 -0.00944 -0.06549 -2.70452 D16 0.54153 0.00002 -0.05175 -0.01103 -0.06278 0.47876 D17 -0.59434 -0.00010 -0.05453 -0.00971 -0.06424 -0.65859 D18 2.58622 -0.00013 -0.05024 -0.01129 -0.06153 2.52469 D19 2.90610 -0.00022 -0.00378 -0.00212 -0.00590 2.90020 D20 -1.20955 -0.00000 -0.00584 -0.00299 -0.00883 -1.21838 D21 0.86998 -0.00007 -0.00490 -0.00225 -0.00715 0.86283 D22 0.75414 -0.00019 -0.00153 -0.00116 -0.00269 0.75145 D23 2.92168 0.00003 -0.00359 -0.00203 -0.00562 2.91606 D24 -1.28198 -0.00004 -0.00264 -0.00129 -0.00394 -1.28592 D25 -1.25987 -0.00013 -0.00177 -0.00092 -0.00269 -1.26256 D26 0.90767 0.00009 -0.00383 -0.00179 -0.00562 0.90205 D27 2.98720 0.00002 -0.00288 -0.00106 -0.00394 2.98326 D28 0.00829 -0.00007 0.00144 -0.00019 0.00125 0.00953 D29 3.11369 -0.00005 -0.00010 0.00070 0.00060 3.11429 D30 3.12059 -0.00005 -0.00176 0.00101 -0.00074 3.11984 D31 -0.05719 -0.00002 -0.00331 0.00190 -0.00140 -0.05859 D32 -1.28705 0.00025 -0.00475 0.00030 -0.00445 -1.29151 D33 1.83417 -0.00010 -0.00381 0.00027 -0.00353 1.83064 D34 2.85422 0.00022 -0.00341 0.00097 -0.00244 2.85179 D35 -0.30774 -0.00013 -0.00247 0.00095 -0.00152 -0.30925 D36 0.75399 0.00013 -0.00434 0.00038 -0.00396 0.75003 D37 -2.40797 -0.00022 -0.00340 0.00036 -0.00304 -2.41101 D38 2.83598 0.00018 -0.02269 0.00169 -0.02100 2.81498 D39 -1.43830 0.00006 -0.02110 0.00145 -0.01965 -1.45795 D40 -1.31645 -0.00001 -0.02351 0.00102 -0.02248 -1.33893 D41 0.69246 -0.00013 -0.02192 0.00078 -0.02113 0.67132 D42 0.76821 0.00015 -0.02277 0.00132 -0.02146 0.74675 D43 2.77712 0.00003 -0.02119 0.00108 -0.02011 2.75701 D44 3.10912 -0.00021 0.00142 0.00043 0.00185 3.11098 D45 -0.01271 0.00013 0.00050 0.00046 0.00096 -0.01175 Item Value Threshold Converged? Maximum Force 0.000606 0.002500 YES RMS Force 0.000157 0.001667 YES Maximum Displacement 0.186874 0.010000 NO RMS Displacement 0.038708 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138076 0.000000 3 C 2.635349 3.652569 0.000000 4 C 1.375631 2.222068 1.494234 0.000000 5 C 3.467881 4.506661 1.560229 2.552938 0.000000 6 C 4.886855 5.849122 2.516432 3.854470 1.528887 7 N 3.443429 4.948553 2.473199 3.082511 1.454929 8 N 2.180428 1.366853 2.526003 1.387207 3.447213 9 N 1.377200 1.315202 3.747128 2.274009 4.559949 10 O 5.521629 6.034950 3.041908 4.288834 2.398834 11 O 5.637035 6.859844 3.375780 4.757946 2.436882 12 H 1.081110 3.166092 3.061069 2.203496 3.723889 13 H 3.193461 1.081970 4.622883 3.254783 5.433505 14 H 3.443581 3.970106 1.096856 2.136615 2.180404 15 H 2.883857 4.311781 1.096386 2.130789 2.160703 16 H 3.650686 4.225215 2.165977 2.705238 1.095403 17 H 4.174111 5.507232 3.345646 3.863418 2.040872 18 H 4.022633 5.717555 2.849713 3.697511 2.023390 19 H 3.162480 2.128250 2.817401 2.142464 3.654460 20 H 6.410857 6.982130 3.860626 5.189598 3.227128 6 7 8 9 10 6 C 0.000000 7 N 2.482031 0.000000 8 N 4.648498 4.200435 0.000000 9 N 6.006965 4.624454 2.219654 0.000000 10 O 1.357747 3.658878 4.725325 6.469016 0.000000 11 O 1.211580 2.829122 5.710895 6.864620 2.254423 12 H 5.093454 3.302365 3.237312 2.149756 5.943775 13 H 6.728101 5.940974 2.149897 2.138042 6.770656 14 H 2.611722 3.399399 2.671218 4.358003 2.647596 15 H 2.825119 2.629224 3.348124 4.152280 3.580859 16 H 2.133659 2.089683 3.198931 4.480192 2.528185 17 H 2.827700 1.017944 4.820047 5.216896 3.931809 18 H 2.524697 1.020316 4.934246 5.311426 3.854305 19 H 4.616198 4.673687 1.010233 3.186985 4.399837 20 H 1.880942 4.346261 5.658382 7.402843 0.975547 11 12 13 14 15 11 O 0.000000 12 H 5.639547 0.000000 13 H 7.793071 4.183639 0.000000 14 H 3.564087 4.015630 4.800468 0.000000 15 H 3.329031 2.975344 5.332931 1.760091 0.000000 16 H 3.186991 4.107713 5.021407 2.578124 3.049661 17 H 3.088406 4.046271 6.428525 4.183046 3.621710 18 H 2.437248 3.697008 6.749683 3.715706 2.627617 19 H 5.757151 4.194823 2.548203 2.579016 3.743708 20 H 2.285067 6.771720 7.715265 3.413120 4.229954 16 17 18 19 20 16 H 0.000000 17 H 2.283385 0.000000 18 H 2.903934 1.625306 0.000000 19 H 3.278005 5.238010 5.398201 0.000000 20 H 3.448415 4.567226 4.366533 5.300456 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197714 0.972512 0.393581 2 6 0 3.295812 -0.700513 -0.359105 3 6 0 -0.142188 -0.183024 0.760546 4 6 0 1.302189 -0.071709 0.394325 5 6 0 -1.106788 0.262076 -0.382147 6 6 0 -2.524164 -0.205555 -0.050695 7 7 0 -1.025099 1.701806 -0.575340 8 7 0 2.028365 -1.143763 -0.103381 9 7 0 3.431751 0.575644 -0.071529 10 8 0 -2.678485 -1.543273 -0.224402 11 8 0 -3.419972 0.508531 0.343684 12 1 0 2.009202 1.993522 0.694910 13 1 0 4.069188 -1.350056 -0.747233 14 1 0 -0.380568 -1.214133 1.048786 15 1 0 -0.351836 0.445556 1.634042 16 1 0 -0.797185 -0.243742 -1.303127 17 1 0 -1.396456 1.951697 -1.489593 18 1 0 -1.636980 2.152984 0.105164 19 1 0 1.687560 -2.087520 -0.220609 20 1 0 -3.595835 -1.748905 0.036131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8276152 0.5542691 0.4907964 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.6599190806 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755241163 A.U. after 12 cycles Convg = 0.4922D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000806153 RMS 0.000186524 Step number 40 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.41D+00 RLast= 1.64D-01 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00002 0.00027 0.00269 0.00452 0.01561 Eigenvalues --- 0.01642 0.02303 0.02480 0.03763 0.04080 Eigenvalues --- 0.04253 0.04657 0.05119 0.05438 0.05492 Eigenvalues --- 0.06235 0.06430 0.07843 0.09972 0.13417 Eigenvalues --- 0.15358 0.15714 0.15934 0.15991 0.16564 Eigenvalues --- 0.16764 0.18158 0.19662 0.22510 0.23299 Eigenvalues --- 0.23699 0.25673 0.26142 0.28089 0.31483 Eigenvalues --- 0.33971 0.34326 0.34545 0.34807 0.36122 Eigenvalues --- 0.42915 0.43992 0.44134 0.44196 0.44681 Eigenvalues --- 0.46982 0.50920 0.51071 0.53748 0.55094 Eigenvalues --- 0.57577 0.61805 1.02071 1.046891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.59894 0.23186 -0.58853 -0.06389 -0.25911 DIIS coeff's: -0.01207 0.04956 0.04324 Cosine: 0.872 > 0.500 Length: 1.598 GDIIS step was calculated using 8 of the last 40 vectors. Iteration 1 RMS(Cart)= 0.03512522 RMS(Int)= 0.00043462 Iteration 2 RMS(Cart)= 0.00064834 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.59957 -0.00011 0.00050 -0.00001 0.00049 2.60006 R2 2.60253 0.00021 0.00044 -0.00013 0.00031 2.60284 R3 2.04300 0.00005 -0.00035 -0.00003 -0.00039 2.04261 R4 2.58298 0.00022 -0.00047 0.00001 -0.00046 2.58251 R5 2.48537 -0.00026 0.00011 0.00007 0.00018 2.48556 R6 2.04463 0.00011 -0.00004 0.00001 -0.00003 2.04460 R7 2.82369 0.00019 0.00092 0.00027 0.00120 2.82489 R8 2.94841 -0.00016 -0.00156 -0.00009 -0.00165 2.94676 R9 2.07276 0.00020 -0.00031 -0.00001 -0.00032 2.07244 R10 2.07187 -0.00002 0.00040 0.00009 0.00049 2.07236 R11 2.62144 0.00015 -0.00017 0.00001 -0.00016 2.62128 R12 2.88918 0.00051 0.00062 0.00022 0.00084 2.89002 R13 2.74942 0.00010 0.00056 -0.00023 0.00033 2.74975 R14 2.07001 -0.00008 0.00005 -0.00008 -0.00004 2.06998 R15 2.56577 -0.00056 -0.00039 -0.00010 -0.00049 2.56528 R16 2.28955 -0.00007 -0.00009 0.00010 0.00002 2.28957 R17 1.92363 0.00006 -0.00020 0.00008 -0.00012 1.92351 R18 1.92812 -0.00006 -0.00005 0.00003 -0.00002 1.92810 R19 1.90906 -0.00005 -0.00007 0.00004 -0.00004 1.90903 R20 1.84352 0.00081 -0.00035 -0.00000 -0.00035 1.84317 A1 1.94417 0.00002 -0.00037 -0.00006 -0.00044 1.94373 A2 2.21833 0.00003 0.00002 -0.00008 -0.00006 2.21827 A3 2.12060 -0.00005 0.00035 0.00014 0.00049 2.12110 A4 1.94937 -0.00002 -0.00013 -0.00003 -0.00016 1.94921 A5 2.13558 -0.00007 0.00022 -0.00003 0.00019 2.13578 A6 2.19823 0.00009 -0.00008 0.00006 -0.00003 2.19820 A7 1.97889 0.00032 -0.00051 0.00013 -0.00038 1.97851 A8 1.92252 -0.00022 -0.00105 -0.00044 -0.00149 1.92103 A9 1.91494 -0.00001 0.00262 0.00046 0.00308 1.91802 A10 1.90316 0.00010 -0.00065 0.00003 -0.00062 1.90254 A11 1.87730 -0.00021 0.00006 -0.00002 0.00003 1.87733 A12 1.86297 -0.00001 -0.00045 -0.00016 -0.00061 1.86236 A13 2.32671 -0.00002 0.00116 0.00011 0.00127 2.32798 A14 1.81899 -0.00004 -0.00007 0.00009 0.00002 1.81902 A15 2.13693 0.00006 -0.00105 -0.00016 -0.00121 2.13573 A16 1.90405 -0.00040 0.00054 -0.00035 0.00019 1.90424 A17 1.92286 -0.00001 0.00064 -0.00048 0.00016 1.92302 A18 1.88525 0.00008 0.00008 -0.00003 0.00004 1.88529 A19 1.96439 0.00048 -0.00160 0.00035 -0.00125 1.96314 A20 1.87870 -0.00002 -0.00012 0.00052 0.00041 1.87910 A21 1.90650 -0.00015 0.00050 0.00000 0.00050 1.90700 A22 1.95950 -0.00022 -0.00003 0.00008 0.00005 1.95954 A23 2.18431 -0.00022 0.00009 -0.00004 0.00005 2.18436 A24 2.13921 0.00043 -0.00004 -0.00005 -0.00009 2.13912 A25 1.91952 0.00002 -0.00056 0.00018 -0.00038 1.91913 A26 1.89161 -0.00004 0.00017 -0.00023 -0.00006 1.89156 A27 1.84594 -0.00009 0.00086 -0.00029 0.00057 1.84651 A28 1.87751 -0.00001 0.00042 -0.00007 0.00035 1.87785 A29 2.20689 -0.00000 -0.00002 0.00009 0.00007 2.20696 A30 2.19814 0.00002 -0.00032 0.00000 -0.00032 2.19782 A31 1.83469 0.00005 0.00015 0.00008 0.00023 1.83492 A32 1.85499 0.00020 0.00022 -0.00009 0.00013 1.85512 D1 -3.11365 0.00005 -0.00185 -0.00110 -0.00296 -3.11660 D2 -0.00834 0.00009 -0.00017 0.00033 0.00016 -0.00818 D3 0.01443 -0.00003 -0.00220 -0.00141 -0.00362 0.01082 D4 3.11974 0.00002 -0.00051 0.00001 -0.00050 3.11924 D5 0.00378 -0.00002 -0.00013 -0.00012 -0.00025 0.00353 D6 -3.12517 0.00004 0.00019 0.00018 0.00037 -3.12480 D7 -0.00791 0.00012 -0.00052 0.00037 -0.00015 -0.00806 D8 -3.11243 0.00006 -0.00265 -0.00047 -0.00312 -3.11555 D9 3.12982 0.00003 0.00045 0.00026 0.00071 3.13053 D10 0.02530 -0.00003 -0.00167 -0.00059 -0.00226 0.02304 D11 0.00261 -0.00006 0.00040 -0.00016 0.00024 0.00285 D12 -3.13495 0.00003 -0.00062 -0.00004 -0.00066 -3.13561 D13 1.44061 -0.00012 -0.04808 -0.01136 -0.05944 1.38117 D14 -1.65930 -0.00017 -0.05005 -0.01300 -0.06305 -1.72235 D15 -2.70452 0.00009 -0.05007 -0.01156 -0.06163 -2.76614 D16 0.47876 0.00003 -0.05204 -0.01320 -0.06524 0.41352 D17 -0.65859 -0.00006 -0.04967 -0.01174 -0.06141 -0.72000 D18 2.52469 -0.00011 -0.05163 -0.01339 -0.06502 2.45966 D19 2.90020 -0.00022 0.00808 -0.00167 0.00641 2.90661 D20 -1.21838 0.00011 0.00686 -0.00179 0.00507 -1.21331 D21 0.86283 -0.00003 0.00789 -0.00209 0.00580 0.86863 D22 0.75145 -0.00024 0.01027 -0.00121 0.00906 0.76051 D23 2.91606 0.00009 0.00905 -0.00133 0.00772 2.92378 D24 -1.28592 -0.00004 0.01008 -0.00163 0.00845 -1.27747 D25 -1.26256 -0.00017 0.01110 -0.00103 0.01007 -1.25248 D26 0.90205 0.00016 0.00988 -0.00115 0.00874 0.91079 D27 2.98326 0.00002 0.01091 -0.00144 0.00946 2.99273 D28 0.00953 -0.00012 0.00040 -0.00041 -0.00001 0.00952 D29 3.11429 -0.00006 0.00252 0.00043 0.00296 3.11725 D30 3.11984 -0.00008 0.00192 0.00082 0.00273 3.12258 D31 -0.05859 -0.00002 0.00404 0.00167 0.00570 -0.05289 D32 -1.29151 0.00031 0.00205 -0.00123 0.00081 -1.29069 D33 1.83064 -0.00012 0.00332 -0.00173 0.00159 1.83223 D34 2.85179 0.00028 0.00193 -0.00060 0.00132 2.85311 D35 -0.30925 -0.00015 0.00320 -0.00110 0.00210 -0.30716 D36 0.75003 0.00018 0.00237 -0.00118 0.00119 0.75122 D37 -2.41101 -0.00025 0.00364 -0.00167 0.00196 -2.40905 D38 2.81498 0.00020 -0.00546 0.00327 -0.00220 2.81278 D39 -1.45795 0.00008 -0.00464 0.00288 -0.00176 -1.45971 D40 -1.33893 0.00002 -0.00541 0.00271 -0.00270 -1.34163 D41 0.67132 -0.00010 -0.00459 0.00233 -0.00227 0.66906 D42 0.74675 0.00020 -0.00624 0.00359 -0.00265 0.74411 D43 2.75701 0.00007 -0.00542 0.00321 -0.00221 2.75480 D44 3.11098 -0.00028 0.00361 -0.00085 0.00276 3.11374 D45 -0.01175 0.00015 0.00238 -0.00037 0.00201 -0.00974 Item Value Threshold Converged? Maximum Force 0.000806 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.170264 0.010000 NO RMS Displacement 0.035143 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138473 0.000000 3 C 2.636895 3.652748 0.000000 4 C 1.375891 2.222083 1.494867 0.000000 5 C 3.444180 4.523332 1.559356 2.552403 0.000000 6 C 4.870771 5.863972 2.516248 3.855562 1.529331 7 N 3.408449 4.965789 2.472748 3.079125 1.455105 8 N 2.180584 1.366607 2.525653 1.387120 3.476172 9 N 1.377365 1.315299 3.748080 2.274020 4.552397 10 O 5.510770 6.052080 3.041353 4.292319 2.399042 11 O 5.621130 6.871716 3.376362 4.757996 2.437329 12 H 1.080904 3.166384 3.062901 2.203526 3.677021 13 H 3.193816 1.081953 4.622804 3.254800 5.459030 14 H 3.450916 3.961183 1.096687 2.135968 2.179052 15 H 2.902830 4.307143 1.096644 2.133762 2.160151 16 H 3.620052 4.253537 2.165228 2.706754 1.095384 17 H 4.129765 5.530844 3.344562 3.859364 2.040718 18 H 3.997740 5.729033 2.850192 3.694713 2.023498 19 H 3.162598 2.128045 2.815971 2.142198 3.701560 20 H 6.402225 6.997889 3.861179 5.193520 3.227317 6 7 8 9 10 6 C 0.000000 7 N 2.481513 0.000000 8 N 4.672411 4.229381 0.000000 9 N 6.002444 4.611433 2.219407 0.000000 10 O 1.357489 3.658609 4.750877 6.468214 0.000000 11 O 1.211589 2.827855 5.730324 6.858944 2.254145 12 H 5.059008 3.229328 3.237230 2.150024 5.917655 13 H 6.751067 5.969017 2.149773 2.138101 6.796131 14 H 2.614309 3.399288 2.656167 4.358849 2.647999 15 H 2.819882 2.632558 3.335774 4.161473 3.573422 16 H 2.134336 2.090184 3.246553 4.471368 2.529322 17 H 2.827929 1.017880 4.858688 5.199007 3.932195 18 H 2.522845 1.020307 4.953786 5.301558 3.852440 19 H 4.656619 4.720147 1.010214 3.186806 4.443709 20 H 1.880671 4.345438 5.680947 7.402871 0.975363 11 12 13 14 15 11 O 0.000000 12 H 5.605840 0.000000 13 H 7.812325 4.183921 0.000000 14 H 3.569631 4.029717 4.787868 0.000000 15 H 3.324794 3.009264 5.323816 1.759766 0.000000 16 H 3.187203 4.047450 5.064051 2.573393 3.049787 17 H 3.088059 3.954575 6.468138 4.181601 3.624438 18 H 2.434447 3.643885 6.769015 3.718426 2.630976 19 H 5.790231 4.194662 2.548154 2.553466 3.720975 20 H 2.284791 6.749270 7.738615 3.416741 4.222921 16 17 18 19 20 16 H 0.000000 17 H 2.282869 0.000000 18 H 2.903986 1.625597 0.000000 19 H 3.356600 5.301847 5.430216 0.000000 20 H 3.448817 4.566778 4.364145 5.338388 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179446 0.981808 0.356096 2 6 0 3.310548 -0.695147 -0.337804 3 6 0 -0.141985 -0.205311 0.749691 4 6 0 1.302053 -0.077639 0.384891 5 6 0 -1.108887 0.267909 -0.378473 6 6 0 -2.526189 -0.206740 -0.054718 7 7 0 -1.028160 1.712244 -0.535673 8 7 0 2.049603 -1.151803 -0.074939 9 7 0 3.422808 0.591713 -0.090013 10 8 0 -2.681816 -1.539622 -0.259615 11 8 0 -3.420862 0.498440 0.357869 12 1 0 1.971308 2.008167 0.623716 13 1 0 4.097060 -1.342865 -0.701784 14 1 0 -0.374681 -1.245836 1.006369 15 1 0 -0.355893 0.394940 1.642199 16 1 0 -0.801868 -0.214979 -1.312510 17 1 0 -1.399950 1.984264 -1.443338 18 1 0 -1.639853 2.145837 0.156320 19 1 0 1.724917 -2.104036 -0.166393 20 1 0 -3.599279 -1.750393 -0.004329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8306263 0.5542208 0.4895306 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5992180476 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755256239 A.U. after 12 cycles Convg = 0.4700D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000981327 RMS 0.000200690 Step number 41 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.43D+00 RLast= 1.56D-01 DXMaxT set to 4.92D-01 Eigenvalues --- -0.00597 0.00000 0.00033 0.00400 0.01342 Eigenvalues --- 0.01649 0.02262 0.02469 0.03699 0.04164 Eigenvalues --- 0.04285 0.04642 0.05099 0.05426 0.05621 Eigenvalues --- 0.06194 0.06452 0.08061 0.09965 0.12985 Eigenvalues --- 0.15219 0.15467 0.15748 0.16002 0.16230 Eigenvalues --- 0.16736 0.17959 0.20330 0.22120 0.23351 Eigenvalues --- 0.23696 0.25181 0.25958 0.27485 0.30944 Eigenvalues --- 0.32912 0.34334 0.34574 0.34734 0.36068 Eigenvalues --- 0.41516 0.43950 0.44133 0.44202 0.44515 Eigenvalues --- 0.46432 0.49584 0.51032 0.53711 0.54928 Eigenvalues --- 0.57694 0.58489 0.95379 1.029651000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.005968 Eigenvector: 1 R1 0.00262 R2 0.02679 R3 -0.00327 R4 -0.00390 R5 -0.00787 R6 0.00253 R7 0.02329 R8 -0.06557 R9 -0.00021 R10 0.01022 R11 -0.01008 R12 0.06416 R13 -0.01298 R14 0.01028 R15 -0.03790 R16 -0.00220 R17 -0.00187 R18 -0.00248 R19 -0.00237 R20 -0.00497 A1 -0.01024 A2 0.02301 A3 -0.01206 A4 0.00124 A5 -0.00166 A6 0.00050 A7 0.05328 A8 -0.00237 A9 -0.02407 A10 -0.04222 A11 0.03278 A12 -0.02126 A13 0.00185 A14 0.00331 A15 -0.00070 A16 -0.04245 A17 0.02938 A18 0.02439 A19 0.00611 A20 0.01242 A21 -0.02935 A22 -0.01778 A23 0.00398 A24 0.01327 A25 -0.05613 A26 -0.00089 A27 -0.00265 A28 0.00663 A29 -0.01198 A30 0.00684 A31 -0.00085 A32 0.02302 D1 -0.14955 D2 0.01169 D3 -0.09274 D4 0.06850 D5 -0.01073 D6 -0.06422 D7 0.00180 D8 -0.04456 D9 0.02797 D10 -0.01839 D11 0.00525 D12 -0.02205 D13 0.21619 D14 0.03107 D15 0.19725 D16 0.01212 D17 0.15553 D18 -0.02959 D19 0.22070 D20 0.21921 D21 0.21537 D22 0.21813 D23 0.21664 D24 0.21280 D25 0.24740 D26 0.24591 D27 0.24207 D28 -0.00800 D29 0.03758 D30 0.13078 D31 0.17636 D32 0.02801 D33 -0.00340 D34 0.01663 D35 -0.01477 D36 0.04110 D37 0.00969 D38 0.25524 D39 0.22138 D40 0.22603 D41 0.19217 D42 0.22574 D43 0.19188 D44 0.05581 D45 0.08638 Cosine: 0.420 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.86155 -0.10198 0.24043 Cosine: 0.818 > 0.500 Length: 0.894 GDIIS step was calculated using 3 of the last 41 vectors. Iteration 1 RMS(Cart)= 0.01316880 RMS(Int)= 0.00006615 Iteration 2 RMS(Cart)= 0.00009177 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60006 -0.00014 -0.00018 0.00030 0.00012 2.60017 R2 2.60284 0.00012 -0.00006 0.00068 0.00063 2.60347 R3 2.04261 0.00008 0.00014 -0.00033 -0.00020 2.04242 R4 2.58251 0.00028 0.00019 -0.00028 -0.00008 2.58243 R5 2.48556 -0.00027 -0.00012 -0.00006 -0.00017 2.48538 R6 2.04460 0.00012 0.00002 0.00005 0.00007 2.04466 R7 2.82489 0.00015 -0.00034 0.00141 0.00107 2.82596 R8 2.94676 -0.00004 0.00031 -0.00242 -0.00210 2.94465 R9 2.07244 0.00023 0.00012 -0.00019 -0.00008 2.07236 R10 2.07236 -0.00004 -0.00010 0.00060 0.00050 2.07286 R11 2.62128 0.00020 0.00000 -0.00018 -0.00018 2.62110 R12 2.89002 0.00039 -0.00009 0.00181 0.00172 2.89174 R13 2.74975 0.00015 -0.00023 0.00019 -0.00003 2.74972 R14 2.06998 -0.00012 0.00007 0.00006 0.00014 2.07011 R15 2.56528 -0.00044 0.00012 -0.00116 -0.00104 2.56425 R16 2.28957 -0.00005 -0.00004 -0.00002 -0.00006 2.28951 R17 1.92351 0.00009 0.00007 0.00003 0.00009 1.92361 R18 1.92810 -0.00005 -0.00001 0.00003 0.00001 1.92812 R19 1.90903 -0.00005 -0.00000 -0.00005 -0.00005 1.90898 R20 1.84317 0.00098 0.00014 -0.00010 0.00004 1.84321 A1 1.94373 0.00006 0.00016 -0.00051 -0.00035 1.94338 A2 2.21827 -0.00001 0.00005 0.00030 0.00035 2.21862 A3 2.12110 -0.00006 -0.00021 0.00020 -0.00001 2.12109 A4 1.94921 -0.00003 0.00008 -0.00016 -0.00009 1.94912 A5 2.13578 -0.00008 -0.00010 0.00000 -0.00010 2.13568 A6 2.19820 0.00010 0.00002 0.00016 0.00019 2.19839 A7 1.97851 0.00031 0.00044 0.00060 0.00104 1.97954 A8 1.92103 -0.00025 0.00064 -0.00158 -0.00094 1.92009 A9 1.91802 0.00002 -0.00131 0.00232 0.00101 1.91903 A10 1.90254 0.00016 0.00000 -0.00072 -0.00072 1.90183 A11 1.87733 -0.00025 0.00013 0.00038 0.00051 1.87784 A12 1.86236 -0.00001 0.00006 -0.00106 -0.00100 1.86136 A13 2.32798 -0.00004 -0.00058 0.00115 0.00056 2.32855 A14 1.81902 -0.00005 -0.00001 0.00011 0.00009 1.81911 A15 2.13573 0.00010 0.00059 -0.00108 -0.00050 2.13523 A16 1.90424 -0.00039 -0.00012 -0.00067 -0.00079 1.90344 A17 1.92302 -0.00006 0.00013 0.00020 0.00033 1.92335 A18 1.88529 0.00008 0.00005 0.00050 0.00055 1.88584 A19 1.96314 0.00054 0.00071 -0.00066 0.00005 1.96318 A20 1.87910 -0.00005 -0.00029 0.00077 0.00048 1.87959 A21 1.90700 -0.00014 -0.00050 -0.00009 -0.00059 1.90641 A22 1.95954 -0.00020 -0.00014 -0.00005 -0.00019 1.95935 A23 2.18436 -0.00028 0.00005 -0.00042 -0.00038 2.18398 A24 2.13912 0.00047 0.00009 0.00047 0.00056 2.13968 A25 1.91913 0.00010 -0.00006 -0.00086 -0.00093 1.91821 A26 1.89156 -0.00003 0.00016 -0.00029 -0.00012 1.89143 A27 1.84651 -0.00013 -0.00037 -0.00019 -0.00056 1.84595 A28 1.87785 -0.00005 -0.00012 0.00032 0.00021 1.87806 A29 2.20696 0.00002 -0.00008 -0.00002 -0.00011 2.20685 A30 2.19782 0.00003 0.00019 -0.00020 -0.00001 2.19781 A31 1.83492 0.00007 -0.00011 0.00025 0.00013 1.83506 A32 1.85512 0.00021 0.00006 0.00052 0.00058 1.85570 D1 -3.11660 0.00008 0.00003 -0.00573 -0.00570 -3.12230 D2 -0.00818 0.00011 0.00018 0.00048 0.00066 -0.00752 D3 0.01082 -0.00003 0.00040 -0.00652 -0.00611 0.00470 D4 3.11924 0.00001 0.00055 -0.00030 0.00025 3.11948 D5 0.00353 -0.00003 0.00001 -0.00062 -0.00061 0.00293 D6 -3.12480 0.00007 -0.00033 0.00011 -0.00022 -3.12502 D7 -0.00806 0.00015 0.00033 -0.00023 0.00010 -0.00795 D8 -3.11555 0.00007 0.00058 -0.00331 -0.00274 -3.11829 D9 3.13053 0.00003 0.00001 0.00114 0.00115 3.13168 D10 0.02304 -0.00004 0.00026 -0.00195 -0.00169 0.02135 D11 0.00285 -0.00007 -0.00021 0.00051 0.00030 0.00315 D12 -3.13561 0.00004 0.00012 -0.00092 -0.00079 -3.13640 D13 1.38117 -0.00016 0.02348 -0.04018 -0.01670 1.36447 D14 -1.72235 -0.00020 0.02333 -0.04734 -0.02401 -1.74636 D15 -2.76614 0.00008 0.02428 -0.04187 -0.01760 -2.78374 D16 0.41352 0.00004 0.02413 -0.04903 -0.02491 0.38862 D17 -0.72000 -0.00006 0.02395 -0.04272 -0.01877 -0.73878 D18 2.45966 -0.00010 0.02380 -0.04988 -0.02608 2.43358 D19 2.90661 -0.00027 0.00053 0.00380 0.00433 2.91094 D20 -1.21331 0.00011 0.00142 0.00265 0.00407 -1.20923 D21 0.86863 -0.00005 0.00092 0.00297 0.00388 0.87252 D22 0.76051 -0.00029 -0.00061 0.00596 0.00535 0.76587 D23 2.92378 0.00010 0.00028 0.00481 0.00510 2.92888 D24 -1.27747 -0.00006 -0.00022 0.00513 0.00491 -1.27256 D25 -1.25248 -0.00022 -0.00075 0.00738 0.00663 -1.24585 D26 0.91079 0.00016 0.00014 0.00623 0.00637 0.91716 D27 2.99273 0.00000 -0.00036 0.00655 0.00618 2.99891 D28 0.00952 -0.00015 -0.00030 -0.00016 -0.00046 0.00907 D29 3.11725 -0.00008 -0.00055 0.00291 0.00236 3.11961 D30 3.12258 -0.00012 -0.00020 0.00524 0.00504 3.12761 D31 -0.05289 -0.00005 -0.00045 0.00831 0.00785 -0.04503 D32 -1.29069 0.00032 0.00096 -0.00004 0.00091 -1.28978 D33 1.83223 -0.00014 0.00063 -0.00044 0.00019 1.83242 D34 2.85311 0.00031 0.00040 0.00062 0.00103 2.85414 D35 -0.30716 -0.00016 0.00007 0.00023 0.00030 -0.30685 D36 0.75122 0.00019 0.00079 0.00062 0.00141 0.75262 D37 -2.40905 -0.00028 0.00046 0.00023 0.00068 -2.40837 D38 2.81278 0.00019 0.00535 0.00890 0.01425 2.82703 D39 -1.45971 0.00006 0.00497 0.00805 0.01302 -1.44670 D40 -1.34163 0.00003 0.00578 0.00772 0.01350 -1.32813 D41 0.66906 -0.00010 0.00539 0.00687 0.01226 0.68132 D42 0.74411 0.00021 0.00553 0.00821 0.01374 0.75785 D43 2.75480 0.00008 0.00514 0.00736 0.01251 2.76730 D44 3.11374 -0.00033 -0.00083 0.00226 0.00143 3.11517 D45 -0.00974 0.00012 -0.00051 0.00266 0.00215 -0.00759 Item Value Threshold Converged? Maximum Force 0.000981 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.056279 0.010000 NO RMS Displacement 0.013171 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138776 0.000000 3 C 2.637794 3.653195 0.000000 4 C 1.375953 2.222140 1.495433 0.000000 5 C 3.438644 4.532415 1.558243 2.552802 0.000000 6 C 4.867166 5.872619 2.515364 3.856697 1.530242 7 N 3.398782 4.973790 2.472092 3.077570 1.455088 8 N 2.180638 1.366562 2.525727 1.387026 3.487718 9 N 1.377696 1.315207 3.748898 2.274076 4.553646 10 O 5.508602 6.062048 3.039562 4.294101 2.399220 11 O 5.616158 6.877890 3.375385 4.757785 2.437899 12 H 1.080800 3.166533 3.064195 2.203681 3.663633 13 H 3.194202 1.081990 4.623061 3.254839 5.471198 14 H 3.452856 3.957504 1.096647 2.135756 2.177513 15 H 2.909448 4.304546 1.096910 2.135188 2.159756 16 H 3.614593 4.269995 2.164716 2.709326 1.095456 17 H 4.127476 5.553226 3.345289 3.864967 2.040108 18 H 3.979674 5.725638 2.843167 3.684492 2.023403 19 H 3.162642 2.127923 2.815532 2.142082 3.717764 20 H 6.400656 7.007098 3.860294 5.195577 3.227977 6 7 8 9 10 6 C 0.000000 7 N 2.482303 0.000000 8 N 4.682851 4.239386 0.000000 9 N 6.004318 4.610300 2.219229 0.000000 10 O 1.356941 3.658797 4.762432 6.471380 0.000000 11 O 1.211557 2.828346 5.738102 6.858866 2.253974 12 H 5.048888 3.207557 3.237232 2.150230 5.909696 13 H 6.762849 5.980669 2.149706 2.138148 6.809628 14 H 2.614253 3.398755 2.650730 4.358413 2.645756 15 H 2.815877 2.635203 3.330650 4.164142 3.567188 16 H 2.135545 2.089800 3.266748 4.475562 2.530662 17 H 2.821669 1.017929 4.881017 5.209334 3.927606 18 H 2.527473 1.020315 4.953002 5.290188 3.855855 19 H 4.671890 4.734549 1.010187 3.186604 4.461066 20 H 1.880602 4.346101 5.691392 7.406005 0.975386 11 12 13 14 15 11 O 0.000000 12 H 5.594567 0.000000 13 H 7.821422 4.184164 0.000000 14 H 3.570916 4.034234 4.782794 0.000000 15 H 3.320544 3.021964 5.319402 1.759290 0.000000 16 H 3.187974 4.031400 5.085554 2.570333 3.050155 17 H 3.077831 3.936114 6.496555 4.180599 3.625934 18 H 2.441007 3.615782 6.768820 3.714551 2.623756 19 H 5.802285 4.194669 2.547925 2.544890 3.712347 20 H 2.285326 6.742433 7.751093 3.416459 4.217082 16 17 18 19 20 16 H 0.000000 17 H 2.285612 0.000000 18 H 2.905276 1.625297 0.000000 19 H 3.384561 5.329191 5.434293 0.000000 20 H 3.449991 4.560344 4.369358 5.353866 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173823 0.984645 0.343978 2 6 0 3.317852 -0.692895 -0.327900 3 6 0 -0.142301 -0.213517 0.741383 4 6 0 1.301964 -0.079302 0.377511 5 6 0 -1.110894 0.269560 -0.379593 6 6 0 -2.528276 -0.207172 -0.054946 7 7 0 -1.029719 1.715064 -0.525230 8 7 0 2.057910 -1.153654 -0.067633 9 7 0 3.421860 0.596782 -0.091926 10 8 0 -2.684717 -1.537956 -0.269024 11 8 0 -3.420953 0.495537 0.366003 12 1 0 1.958968 2.012281 0.600748 13 1 0 4.109480 -1.339836 -0.682152 14 1 0 -0.372335 -1.257564 0.985685 15 1 0 -0.357672 0.374723 1.641827 16 1 0 -0.806863 -0.205320 -1.318784 17 1 0 -1.416180 1.995046 -1.424361 18 1 0 -1.629848 2.143521 0.179974 19 1 0 1.738271 -2.108055 -0.153821 20 1 0 -3.601826 -1.750701 -0.014016 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8338570 0.5537431 0.4887712 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.5258974329 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755267640 A.U. after 10 cycles Convg = 0.8839D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000970066 RMS 0.000186570 Step number 42 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 6.58D-02 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00000 0.00004 0.00232 0.00516 0.01475 Eigenvalues --- 0.01660 0.02304 0.02482 0.03875 0.04178 Eigenvalues --- 0.04220 0.04733 0.04958 0.05411 0.05707 Eigenvalues --- 0.06126 0.06462 0.08530 0.09853 0.13181 Eigenvalues --- 0.15363 0.15512 0.15961 0.16061 0.16548 Eigenvalues --- 0.16932 0.17729 0.19784 0.22900 0.23673 Eigenvalues --- 0.24186 0.25621 0.26432 0.28714 0.29325 Eigenvalues --- 0.33767 0.34076 0.34665 0.34949 0.35955 Eigenvalues --- 0.40076 0.44008 0.44143 0.44202 0.44669 Eigenvalues --- 0.45974 0.50654 0.52988 0.53984 0.54709 Eigenvalues --- 0.56619 0.58730 0.97955 1.155431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.37953 -0.37953 Cosine: 0.997 > 0.500 Length: 1.114 GDIIS step was calculated using 2 of the last 42 vectors. Iteration 1 RMS(Cart)= 0.03407004 RMS(Int)= 0.00040194 Iteration 2 RMS(Cart)= 0.00059932 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60017 -0.00016 0.00004 0.00018 0.00022 2.60040 R2 2.60347 -0.00010 0.00024 0.00040 0.00064 2.60411 R3 2.04242 0.00011 -0.00007 -0.00031 -0.00038 2.04203 R4 2.58243 0.00028 -0.00003 -0.00027 -0.00030 2.58213 R5 2.48538 -0.00018 -0.00007 0.00009 0.00002 2.48540 R6 2.04466 0.00009 0.00003 0.00002 0.00004 2.04471 R7 2.82596 -0.00001 0.00041 0.00079 0.00120 2.82716 R8 2.94465 0.00023 -0.00080 -0.00101 -0.00181 2.94284 R9 2.07236 0.00022 -0.00003 -0.00017 -0.00020 2.07216 R10 2.07286 -0.00011 0.00019 0.00027 0.00046 2.07332 R11 2.62110 0.00022 -0.00007 0.00002 -0.00004 2.62106 R12 2.89174 0.00012 0.00065 0.00107 0.00172 2.89346 R13 2.74972 0.00016 -0.00001 0.00001 -0.00001 2.74971 R14 2.07011 -0.00016 0.00005 -0.00025 -0.00020 2.06992 R15 2.56425 -0.00009 -0.00039 -0.00050 -0.00089 2.56336 R16 2.28951 -0.00001 -0.00002 -0.00004 -0.00006 2.28945 R17 1.92361 0.00011 0.00004 -0.00002 0.00001 1.92362 R18 1.92812 -0.00003 0.00001 0.00005 0.00006 1.92817 R19 1.90898 -0.00003 -0.00002 -0.00001 -0.00003 1.90895 R20 1.84321 0.00097 0.00002 -0.00022 -0.00021 1.84301 A1 1.94338 0.00013 -0.00013 -0.00044 -0.00057 1.94282 A2 2.21862 -0.00006 0.00013 0.00018 0.00031 2.21893 A3 2.12109 -0.00007 -0.00000 0.00024 0.00024 2.12132 A4 1.94912 -0.00001 -0.00003 -0.00013 -0.00016 1.94896 A5 2.13568 -0.00007 -0.00004 0.00003 -0.00001 2.13567 A6 2.19839 0.00009 0.00007 0.00010 0.00017 2.19856 A7 1.97954 0.00024 0.00039 -0.00004 0.00035 1.97989 A8 1.92009 -0.00024 -0.00036 -0.00162 -0.00197 1.91812 A9 1.91903 0.00003 0.00038 0.00203 0.00241 1.92144 A10 1.90183 0.00021 -0.00027 0.00037 0.00010 1.90192 A11 1.87784 -0.00025 0.00019 -0.00022 -0.00003 1.87781 A12 1.86136 -0.00000 -0.00038 -0.00051 -0.00089 1.86046 A13 2.32855 -0.00005 0.00021 0.00118 0.00139 2.32993 A14 1.81911 -0.00005 0.00004 0.00017 0.00020 1.81931 A15 2.13523 0.00010 -0.00019 -0.00128 -0.00148 2.13375 A16 1.90344 -0.00027 -0.00030 -0.00079 -0.00110 1.90235 A17 1.92335 -0.00012 0.00013 -0.00043 -0.00030 1.92305 A18 1.88584 0.00006 0.00021 0.00024 0.00045 1.88629 A19 1.96318 0.00052 0.00002 -0.00054 -0.00053 1.96265 A20 1.87959 -0.00010 0.00018 0.00125 0.00143 1.88102 A21 1.90641 -0.00010 -0.00022 0.00035 0.00012 1.90653 A22 1.95935 -0.00014 -0.00007 -0.00048 -0.00055 1.95880 A23 2.18398 -0.00026 -0.00014 0.00001 -0.00013 2.18385 A24 2.13968 0.00038 0.00021 0.00043 0.00064 2.14032 A25 1.91821 0.00019 -0.00035 -0.00040 -0.00075 1.91745 A26 1.89143 -0.00003 -0.00005 -0.00053 -0.00058 1.89085 A27 1.84595 -0.00016 -0.00021 -0.00008 -0.00029 1.84565 A28 1.87806 -0.00011 0.00008 0.00015 0.00023 1.87829 A29 2.20685 0.00007 -0.00004 0.00012 0.00008 2.20693 A30 2.19781 0.00004 -0.00000 -0.00020 -0.00020 2.19761 A31 1.83506 0.00005 0.00005 0.00025 0.00030 1.83536 A32 1.85570 0.00016 0.00022 0.00016 0.00038 1.85608 D1 -3.12230 0.00012 -0.00216 -0.00272 -0.00489 -3.12719 D2 -0.00752 0.00012 0.00025 0.00040 0.00065 -0.00687 D3 0.00470 0.00001 -0.00232 -0.00411 -0.00644 -0.00174 D4 3.11948 0.00000 0.00009 -0.00099 -0.00090 3.11858 D5 0.00293 -0.00002 -0.00023 -0.00041 -0.00065 0.00228 D6 -3.12502 0.00009 -0.00008 0.00089 0.00080 -3.12421 D7 -0.00795 0.00018 0.00004 -0.00002 0.00002 -0.00793 D8 -3.11829 0.00009 -0.00104 -0.00258 -0.00362 -3.12191 D9 3.13168 0.00004 0.00044 0.00053 0.00096 3.13265 D10 0.02135 -0.00005 -0.00064 -0.00204 -0.00268 0.01867 D11 0.00315 -0.00010 0.00011 0.00026 0.00037 0.00352 D12 -3.13640 0.00005 -0.00030 -0.00031 -0.00061 -3.13701 D13 1.36447 -0.00021 -0.00634 -0.04644 -0.05277 1.31170 D14 -1.74636 -0.00021 -0.00911 -0.05004 -0.05915 -1.80551 D15 -2.78374 0.00005 -0.00668 -0.04719 -0.05387 -2.83761 D16 0.38862 0.00006 -0.00945 -0.05080 -0.06025 0.32837 D17 -0.73878 -0.00007 -0.00713 -0.04757 -0.05470 -0.79347 D18 2.43358 -0.00007 -0.00990 -0.05118 -0.06108 2.37250 D19 2.91094 -0.00028 0.00164 -0.00177 -0.00012 2.91082 D20 -1.20923 0.00011 0.00155 -0.00327 -0.00172 -1.21096 D21 0.87252 -0.00005 0.00147 -0.00295 -0.00148 0.87104 D22 0.76587 -0.00029 0.00203 0.00008 0.00211 0.76797 D23 2.92888 0.00010 0.00193 -0.00143 0.00051 2.92938 D24 -1.27256 -0.00006 0.00186 -0.00111 0.00075 -1.27181 D25 -1.24585 -0.00026 0.00252 0.00061 0.00313 -1.24272 D26 0.91716 0.00013 0.00242 -0.00089 0.00153 0.91869 D27 2.99891 -0.00003 0.00235 -0.00058 0.00177 3.00068 D28 0.00907 -0.00017 -0.00017 -0.00023 -0.00040 0.00867 D29 3.11961 -0.00008 0.00090 0.00233 0.00323 3.12284 D30 3.12761 -0.00018 0.00191 0.00250 0.00441 3.13202 D31 -0.04503 -0.00009 0.00298 0.00506 0.00803 -0.03700 D32 -1.28978 0.00028 0.00035 -0.00277 -0.00243 -1.29220 D33 1.83242 -0.00013 0.00007 -0.00494 -0.00487 1.82755 D34 2.85414 0.00029 0.00039 -0.00130 -0.00091 2.85323 D35 -0.30685 -0.00013 0.00012 -0.00346 -0.00335 -0.31020 D36 0.75262 0.00016 0.00053 -0.00222 -0.00169 0.75093 D37 -2.40837 -0.00025 0.00026 -0.00439 -0.00413 -2.41250 D38 2.82703 0.00012 0.00541 -0.00073 0.00468 2.83171 D39 -1.44670 0.00000 0.00494 -0.00134 0.00360 -1.44310 D40 -1.32813 0.00004 0.00512 -0.00243 0.00269 -1.32544 D41 0.68132 -0.00007 0.00465 -0.00304 0.00161 0.68294 D42 0.75785 0.00018 0.00521 -0.00098 0.00423 0.76208 D43 2.76730 0.00007 0.00475 -0.00159 0.00316 2.77046 D44 3.11517 -0.00034 0.00054 0.00032 0.00086 3.11604 D45 -0.00759 0.00007 0.00081 0.00243 0.00324 -0.00435 Item Value Threshold Converged? Maximum Force 0.000970 0.002500 YES RMS Force 0.000187 0.001667 YES Maximum Displacement 0.160837 0.010000 NO RMS Displacement 0.034072 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139303 0.000000 3 C 2.639273 3.653326 0.000000 4 C 1.376070 2.222181 1.496067 0.000000 5 C 3.418623 4.549260 1.557286 2.552812 0.000000 6 C 4.854171 5.885017 2.514338 3.856928 1.531153 7 N 3.374507 4.995837 2.471031 3.078150 1.455085 8 N 2.180884 1.366404 2.525243 1.387003 3.514552 9 N 1.378035 1.315218 3.749825 2.274013 4.548951 10 O 5.496117 6.072597 3.039224 4.294212 2.399171 11 O 5.604785 6.887361 3.372256 4.756438 2.438623 12 H 1.080598 3.166855 3.066345 2.203779 3.622296 13 H 3.194771 1.082013 4.622872 3.254883 5.496011 14 H 3.457760 3.949435 1.096540 2.134808 2.176664 15 H 2.927153 4.298385 1.097154 2.137666 2.159071 16 H 3.583398 4.296403 2.164140 2.709006 1.095352 17 H 4.097294 5.585948 3.344510 3.867235 2.039595 18 H 3.963848 5.739100 2.840018 3.683018 2.023018 19 H 3.162841 2.127803 2.813959 2.141939 3.759770 20 H 6.390605 7.015329 3.859934 5.195625 3.228280 6 7 8 9 10 6 C 0.000000 7 N 2.482629 0.000000 8 N 4.701812 4.269054 0.000000 9 N 6.001230 4.607042 2.218986 0.000000 10 O 1.356470 3.658296 4.780509 6.466796 0.000000 11 O 1.211526 2.828910 5.751545 6.856084 2.253920 12 H 5.021094 3.148732 3.237301 2.150506 5.884692 13 H 6.781836 6.012362 2.149578 2.138271 6.826821 14 H 2.613458 3.397880 2.638000 4.357981 2.645861 15 H 2.813020 2.634712 3.317088 4.171854 3.565108 16 H 2.137334 2.089808 3.310796 4.466153 2.531413 17 H 2.820009 1.017936 4.923278 5.206171 3.925204 18 H 2.527424 1.020344 4.970214 5.288074 3.855168 19 H 4.703346 4.777586 1.010171 3.186419 4.494275 20 H 1.880369 4.345978 5.705276 7.402104 0.975277 11 12 13 14 15 11 O 0.000000 12 H 5.570537 0.000000 13 H 7.836524 4.184552 0.000000 14 H 3.568126 4.044776 4.771693 0.000000 15 H 3.314319 3.055077 5.308616 1.758814 0.000000 16 H 3.190369 3.970796 5.125733 2.569521 3.049888 17 H 3.076889 3.861157 6.544215 4.179530 3.625014 18 H 2.441081 3.577885 6.788859 3.712043 2.620024 19 H 5.824495 4.194682 2.547813 2.523997 3.688701 20 H 2.285797 6.722082 7.764789 3.416556 4.214747 16 17 18 19 20 16 H 0.000000 17 H 2.286282 0.000000 18 H 2.905380 1.625144 0.000000 19 H 3.456942 5.391375 5.459700 0.000000 20 H 3.450912 4.557809 4.369334 5.379327 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.159052 0.992696 0.304854 2 6 0 3.330685 -0.690070 -0.305222 3 6 0 -0.142234 -0.227583 0.730022 4 6 0 1.301672 -0.081857 0.366547 5 6 0 -1.113777 0.278109 -0.377010 6 6 0 -2.529575 -0.210436 -0.058779 7 7 0 -1.037718 1.726950 -0.488134 8 7 0 2.075438 -1.159375 -0.038448 9 7 0 3.415372 0.607904 -0.110566 10 8 0 -2.682775 -1.535487 -0.305315 11 8 0 -3.421559 0.478905 0.385034 12 1 0 1.928283 2.024932 0.526045 13 1 0 4.133249 -1.337094 -0.633860 14 1 0 -0.367687 -1.278005 0.949536 15 1 0 -0.359386 0.337401 1.645109 16 1 0 -0.810128 -0.173190 -1.327759 17 1 0 -1.430749 2.026671 -1.378014 18 1 0 -1.635646 2.135860 0.230460 19 1 0 1.768534 -2.119923 -0.098458 20 1 0 -3.598380 -1.757502 -0.053240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8333630 0.5536843 0.4877150 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.4517670201 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755291107 A.U. after 12 cycles Convg = 0.3944D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001094387 RMS 0.000201468 Step number 43 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.15D+00 RLast= 1.41D-01 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00000 0.00006 0.00181 0.00444 0.01614 Eigenvalues --- 0.01777 0.02301 0.02494 0.03887 0.04142 Eigenvalues --- 0.04240 0.04676 0.05111 0.05417 0.05809 Eigenvalues --- 0.06064 0.06431 0.08162 0.09832 0.12314 Eigenvalues --- 0.15297 0.15611 0.15974 0.16092 0.16527 Eigenvalues --- 0.16700 0.17862 0.19728 0.22011 0.23077 Eigenvalues --- 0.23745 0.25431 0.26169 0.28334 0.30724 Eigenvalues --- 0.33469 0.34406 0.34672 0.35269 0.36232 Eigenvalues --- 0.40745 0.43952 0.44137 0.44184 0.44432 Eigenvalues --- 0.45838 0.50461 0.52536 0.54054 0.55021 Eigenvalues --- 0.56732 0.63795 0.97920 1.379561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 2.24978 -0.52848 -0.72130 Cosine: 0.877 > 0.500 Length: 1.849 GDIIS step was calculated using 3 of the last 43 vectors. Iteration 1 RMS(Cart)= 0.08461758 RMS(Int)= 0.00246217 Iteration 2 RMS(Cart)= 0.00369942 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000502 RMS(Int)= 0.00001560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001560 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60040 -0.00012 0.00036 0.00021 0.00057 2.60097 R2 2.60411 -0.00026 0.00125 0.00099 0.00223 2.60634 R3 2.04203 0.00013 -0.00062 -0.00039 -0.00101 2.04102 R4 2.58213 0.00033 -0.00043 -0.00013 -0.00056 2.58157 R5 2.48540 -0.00018 -0.00010 -0.00017 -0.00028 2.48512 R6 2.04471 0.00008 0.00011 0.00012 0.00023 2.04494 R7 2.82716 -0.00004 0.00227 0.00171 0.00398 2.83114 R8 2.94284 0.00036 -0.00378 -0.00171 -0.00548 2.93736 R9 2.07216 0.00024 -0.00031 -0.00036 -0.00067 2.07149 R10 2.07332 -0.00011 0.00094 0.00047 0.00141 2.07473 R11 2.62106 0.00020 -0.00018 0.00007 -0.00010 2.62095 R12 2.89346 -0.00020 0.00339 0.00194 0.00533 2.89879 R13 2.74971 0.00037 -0.00003 0.00126 0.00123 2.75094 R14 2.06992 -0.00017 -0.00015 -0.00003 -0.00017 2.06974 R15 2.56336 0.00018 -0.00186 -0.00169 -0.00355 2.55980 R16 2.28945 0.00003 -0.00012 -0.00004 -0.00016 2.28930 R17 1.92362 0.00015 0.00008 -0.00005 0.00003 1.92365 R18 1.92817 -0.00001 0.00008 0.00006 0.00014 1.92831 R19 1.90895 -0.00003 -0.00007 -0.00013 -0.00021 1.90874 R20 1.84301 0.00109 -0.00023 0.00042 0.00019 1.84320 A1 1.94282 0.00021 -0.00096 -0.00041 -0.00135 1.94146 A2 2.21893 -0.00017 0.00064 0.00012 0.00075 2.21968 A3 2.12132 -0.00004 0.00029 0.00025 0.00052 2.12185 A4 1.94896 0.00000 -0.00026 -0.00006 -0.00032 1.94864 A5 2.13567 -0.00007 -0.00008 -0.00023 -0.00032 2.13535 A6 2.19856 0.00007 0.00035 0.00029 0.00063 2.19919 A7 1.97989 0.00010 0.00118 -0.00051 0.00066 1.98055 A8 1.91812 -0.00016 -0.00314 -0.00206 -0.00519 1.91292 A9 1.92144 0.00009 0.00374 0.00318 0.00692 1.92836 A10 1.90192 0.00024 -0.00040 0.00145 0.00105 1.90297 A11 1.87781 -0.00026 0.00033 -0.00133 -0.00102 1.87678 A12 1.86046 -0.00001 -0.00184 -0.00073 -0.00256 1.85791 A13 2.32993 -0.00014 0.00214 0.00140 0.00348 2.33341 A14 1.81931 -0.00009 0.00032 0.00005 0.00035 1.81967 A15 2.13375 0.00023 -0.00221 -0.00139 -0.00366 2.13009 A16 1.90235 -0.00015 -0.00194 -0.00003 -0.00198 1.90037 A17 1.92305 -0.00018 -0.00014 0.00002 -0.00013 1.92292 A18 1.88629 0.00003 0.00096 -0.00038 0.00058 1.88687 A19 1.96265 0.00050 -0.00063 -0.00089 -0.00152 1.96114 A20 1.88102 -0.00015 0.00214 0.00008 0.00222 1.88323 A21 1.90653 -0.00007 -0.00027 0.00122 0.00095 1.90749 A22 1.95880 0.00005 -0.00083 0.00045 -0.00039 1.95841 A23 2.18385 -0.00034 -0.00044 -0.00151 -0.00196 2.18190 A24 2.14032 0.00028 0.00120 0.00100 0.00220 2.14252 A25 1.91745 0.00029 -0.00161 0.00005 -0.00156 1.91589 A26 1.89085 0.00004 -0.00081 -0.00088 -0.00169 1.88916 A27 1.84565 -0.00019 -0.00077 -0.00030 -0.00108 1.84458 A28 1.87829 -0.00014 0.00044 0.00028 0.00072 1.87901 A29 2.20693 0.00010 0.00002 0.00038 0.00036 2.20729 A30 2.19761 0.00005 -0.00026 -0.00058 -0.00087 2.19673 A31 1.83536 0.00002 0.00047 0.00015 0.00061 1.83597 A32 1.85608 0.00018 0.00089 0.00107 0.00196 1.85803 D1 -3.12719 0.00015 -0.01022 -0.00258 -0.01285 -3.14004 D2 -0.00687 0.00013 0.00129 0.00083 0.00212 -0.00475 D3 -0.00174 0.00004 -0.01246 -0.00538 -0.01787 -0.01961 D4 3.11858 0.00002 -0.00095 -0.00197 -0.00290 3.11568 D5 0.00228 -0.00001 -0.00124 -0.00058 -0.00183 0.00045 D6 -3.12421 0.00009 0.00084 0.00204 0.00286 -3.12135 D7 -0.00793 0.00021 0.00010 0.00044 0.00053 -0.00741 D8 -3.12191 0.00010 -0.00650 -0.00270 -0.00923 -3.13114 D9 3.13265 0.00005 0.00204 0.00129 0.00333 3.13598 D10 0.01867 -0.00006 -0.00457 -0.00184 -0.00642 0.01225 D11 0.00352 -0.00012 0.00068 0.00008 0.00077 0.00429 D12 -3.13701 0.00005 -0.00134 -0.00082 -0.00217 -3.13918 D13 1.31170 -0.00025 -0.07800 -0.05464 -0.13263 1.17907 D14 -1.80551 -0.00022 -0.09125 -0.05856 -0.14980 -1.95532 D15 -2.83761 0.00000 -0.08001 -0.05465 -0.13465 -2.97226 D16 0.32837 0.00003 -0.09326 -0.05857 -0.15183 0.17654 D17 -0.79347 -0.00005 -0.08190 -0.05487 -0.13678 -0.93026 D18 2.37250 -0.00002 -0.09515 -0.05880 -0.15396 2.21854 D19 2.91082 -0.00026 0.00297 -0.00640 -0.00343 2.90739 D20 -1.21096 0.00015 0.00078 -0.00752 -0.00674 -1.21770 D21 0.87104 -0.00002 0.00095 -0.00626 -0.00531 0.86573 D22 0.76797 -0.00029 0.00650 -0.00446 0.00204 0.77001 D23 2.92938 0.00012 0.00431 -0.00558 -0.00127 2.92811 D24 -1.27181 -0.00006 0.00448 -0.00432 0.00016 -1.27165 D25 -1.24272 -0.00027 0.00869 -0.00364 0.00505 -1.23767 D26 0.91869 0.00014 0.00650 -0.00477 0.00174 0.92042 D27 3.00068 -0.00003 0.00667 -0.00350 0.00317 3.00385 D28 0.00867 -0.00020 -0.00083 -0.00075 -0.00157 0.00710 D29 3.12284 -0.00009 0.00574 0.00239 0.00813 3.13097 D30 3.13202 -0.00022 0.00914 0.00222 0.01130 -3.13987 D31 -0.03700 -0.00011 0.01570 0.00535 0.02100 -0.01600 D32 -1.29220 0.00024 -0.00237 0.01824 0.01586 -1.27634 D33 1.82755 -0.00007 -0.00595 0.01534 0.00940 1.83695 D34 2.85323 0.00023 -0.00039 0.01883 0.01843 2.87166 D35 -0.31020 -0.00007 -0.00397 0.01593 0.01197 -0.29823 D36 0.75093 0.00012 -0.00110 0.01781 0.01671 0.76764 D37 -2.41250 -0.00019 -0.00467 0.01491 0.01024 -2.40226 D38 2.83171 0.00003 0.01612 -0.00579 0.01033 2.84204 D39 -1.44310 -0.00002 0.01389 -0.00660 0.00729 -1.43581 D40 -1.32544 0.00007 0.01310 -0.00643 0.00667 -1.31878 D41 0.68294 0.00001 0.01086 -0.00724 0.00362 0.68656 D42 0.76208 0.00015 0.01520 -0.00607 0.00912 0.77120 D43 2.77046 0.00009 0.01296 -0.00689 0.00608 2.77653 D44 3.11604 -0.00033 0.00211 0.00034 0.00244 3.11848 D45 -0.00435 -0.00002 0.00560 0.00319 0.00880 0.00445 Item Value Threshold Converged? Maximum Force 0.001094 0.002500 YES RMS Force 0.000201 0.001667 YES Maximum Displacement 0.389162 0.010000 NO RMS Displacement 0.084702 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140639 0.000000 3 C 2.643467 3.654302 0.000000 4 C 1.376374 2.222480 1.498174 0.000000 5 C 3.369530 4.590874 1.554385 2.552668 0.000000 6 C 4.823110 5.916369 2.512479 3.858135 1.533974 7 N 3.322522 5.048850 2.469030 3.081693 1.455735 8 N 2.181379 1.366107 2.524512 1.386949 3.579610 9 N 1.379215 1.315070 3.752952 2.274185 4.538431 10 O 5.455877 6.094878 3.027014 4.285641 2.399748 11 O 5.584993 6.914428 3.373369 4.760091 2.439911 12 H 1.080063 3.167604 3.072154 2.203997 3.519470 13 H 3.196356 1.082135 4.622929 3.255143 5.556769 14 H 3.466519 3.933327 1.096186 2.132626 2.174628 15 H 2.975241 4.281041 1.097900 2.145057 2.156304 16 H 3.501709 4.362983 2.161962 2.706715 1.095260 17 H 4.028269 5.664535 3.342897 3.873868 2.039115 18 H 3.937000 5.770857 2.833581 3.682936 2.022463 19 H 3.163081 2.127624 2.810142 2.141333 3.860389 20 H 6.359137 7.033720 3.852027 5.190046 3.230388 6 7 8 9 10 6 C 0.000000 7 N 2.484274 0.000000 8 N 4.748797 4.337909 0.000000 9 N 5.995002 4.604020 2.218378 0.000000 10 O 1.354589 3.660449 4.820914 6.449203 0.000000 11 O 1.211443 2.826344 5.787993 6.855608 2.253518 12 H 4.953210 3.015463 3.237330 2.151435 5.811015 13 H 6.828976 6.086869 2.149228 2.138581 6.867086 14 H 2.611676 3.396409 2.612990 4.356507 2.629793 15 H 2.807264 2.632386 3.279411 4.192764 3.546147 16 H 2.141385 2.090988 3.420116 4.442087 2.540665 17 H 2.816863 1.017952 5.022636 5.202235 3.929255 18 H 2.527650 1.020418 5.007714 5.290022 3.852961 19 H 4.779896 4.875127 1.010060 3.185884 4.573238 20 H 1.880131 4.348850 5.737597 7.388276 0.975377 11 12 13 14 15 11 O 0.000000 12 H 5.521660 0.000000 13 H 7.875751 4.185645 0.000000 14 H 3.571206 4.064185 4.749540 0.000000 15 H 3.312603 3.144485 5.278423 1.757449 0.000000 16 H 3.190903 3.810714 5.226687 2.567984 3.048249 17 H 3.064446 3.682476 6.657134 4.177679 3.621685 18 H 2.439565 3.506997 6.833749 3.706290 2.610947 19 H 5.880207 4.194406 2.547517 2.482859 3.623043 20 H 2.287930 6.662873 7.797906 3.406233 4.199856 16 17 18 19 20 16 H 0.000000 17 H 2.289116 0.000000 18 H 2.906244 1.624553 0.000000 19 H 3.634214 5.535305 5.512010 0.000000 20 H 3.458703 4.559923 4.369150 5.441505 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123042 1.006464 0.208630 2 6 0 3.362520 -0.677084 -0.251473 3 6 0 -0.142041 -0.265294 0.698477 4 6 0 1.301074 -0.090124 0.336175 5 6 0 -1.121285 0.301809 -0.367163 6 6 0 -2.533343 -0.219208 -0.071005 7 7 0 -1.059371 1.756146 -0.382446 8 7 0 2.118730 -1.167510 0.029087 9 7 0 3.400035 0.633960 -0.155743 10 8 0 -2.670911 -1.530467 -0.381787 11 8 0 -3.429096 0.437174 0.413127 12 1 0 1.853269 2.043565 0.343458 13 1 0 4.191578 -1.319420 -0.518089 14 1 0 -0.356468 -1.329486 0.850597 15 1 0 -0.362796 0.235489 1.650247 16 1 0 -0.818827 -0.083544 -1.346764 17 1 0 -1.468225 2.109178 -1.245251 18 1 0 -1.653026 2.109024 0.368757 19 1 0 1.842825 -2.139156 0.030761 20 1 0 -3.583837 -1.776845 -0.142571 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8350091 0.5532130 0.4851372 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.2787650160 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755346228 A.U. after 12 cycles Convg = 0.8682D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001202244 RMS 0.000296663 Step number 44 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.21D-01 RLast= 3.56D-01 DXMaxT set to 6.96D-01 Eigenvalues --- 0.00000 0.00007 0.00141 0.00453 0.01520 Eigenvalues --- 0.01659 0.02362 0.02496 0.03834 0.04114 Eigenvalues --- 0.04250 0.04620 0.04788 0.05436 0.05707 Eigenvalues --- 0.06075 0.06435 0.08055 0.09694 0.13368 Eigenvalues --- 0.14910 0.15532 0.15991 0.16092 0.16265 Eigenvalues --- 0.16679 0.17373 0.19557 0.20984 0.22958 Eigenvalues --- 0.23718 0.25533 0.26314 0.28190 0.30622 Eigenvalues --- 0.33825 0.34088 0.34668 0.35241 0.36064 Eigenvalues --- 0.40219 0.43942 0.44136 0.44183 0.44461 Eigenvalues --- 0.45723 0.50145 0.52362 0.54029 0.54974 Eigenvalues --- 0.56583 0.62992 0.97357 1.345311000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.65198 0.39540 0.29433 -0.34171 Cosine: 0.833 > 0.500 Length: 0.613 GDIIS step was calculated using 4 of the last 44 vectors. Iteration 1 RMS(Cart)= 0.00828431 RMS(Int)= 0.00003815 Iteration 2 RMS(Cart)= 0.00004672 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60097 -0.00004 -0.00015 0.00011 -0.00004 2.60093 R2 2.60634 -0.00081 -0.00053 -0.00012 -0.00066 2.60568 R3 2.04102 0.00022 0.00027 -0.00016 0.00011 2.04113 R4 2.58157 0.00044 0.00015 -0.00010 0.00005 2.58162 R5 2.48512 -0.00010 0.00004 0.00014 0.00018 2.48530 R6 2.04494 0.00001 -0.00005 -0.00000 -0.00005 2.04488 R7 2.83114 -0.00039 -0.00096 0.00035 -0.00061 2.83053 R8 2.93736 0.00085 0.00110 -0.00050 0.00060 2.93796 R9 2.07149 0.00033 0.00020 0.00009 0.00029 2.07178 R10 2.07473 -0.00014 -0.00030 0.00025 -0.00005 2.07468 R11 2.62095 0.00007 -0.00003 0.00001 -0.00002 2.62093 R12 2.89879 -0.00107 -0.00119 0.00051 -0.00067 2.89812 R13 2.75094 0.00031 -0.00044 -0.00057 -0.00101 2.74993 R14 2.06974 -0.00020 0.00010 -0.00029 -0.00020 2.06955 R15 2.55980 0.00120 0.00084 0.00013 0.00097 2.56078 R16 2.28930 0.00021 0.00003 -0.00001 0.00002 2.28932 R17 1.92365 0.00025 0.00002 0.00017 0.00019 1.92384 R18 1.92831 -0.00001 -0.00004 0.00007 0.00003 1.92834 R19 1.90874 0.00003 0.00005 0.00006 0.00012 1.90885 R20 1.84320 0.00103 -0.00006 -0.00014 -0.00020 1.84300 A1 1.94146 0.00037 0.00033 -0.00031 0.00002 1.94148 A2 2.21968 -0.00041 -0.00013 -0.00019 -0.00031 2.21937 A3 2.12185 0.00004 -0.00017 0.00049 0.00032 2.12217 A4 1.94864 0.00005 0.00007 -0.00010 -0.00003 1.94861 A5 2.13535 -0.00006 0.00008 0.00002 0.00010 2.13545 A6 2.19919 0.00001 -0.00015 0.00008 -0.00007 2.19912 A7 1.98055 -0.00011 0.00014 0.00059 0.00073 1.98128 A8 1.91292 0.00013 0.00139 -0.00137 0.00003 1.91295 A9 1.92836 -0.00006 -0.00195 0.00129 -0.00067 1.92769 A10 1.90297 0.00008 -0.00060 -0.00050 -0.00110 1.90187 A11 1.87678 -0.00005 0.00053 0.00064 0.00117 1.87796 A12 1.85791 0.00002 0.00051 -0.00072 -0.00022 1.85769 A13 2.33341 -0.00028 -0.00095 0.00126 0.00030 2.33371 A14 1.81967 -0.00010 -0.00008 0.00023 0.00015 1.81981 A15 2.13009 0.00037 0.00103 -0.00147 -0.00044 2.12965 A16 1.90037 0.00018 0.00037 -0.00053 -0.00017 1.90020 A17 1.92292 -0.00026 0.00014 0.00000 0.00015 1.92307 A18 1.88687 0.00000 0.00001 -0.00008 -0.00007 1.88680 A19 1.96114 0.00043 0.00052 0.00041 0.00093 1.96207 A20 1.88323 -0.00024 -0.00054 0.00126 0.00073 1.88396 A21 1.90749 -0.00013 -0.00053 -0.00106 -0.00159 1.90590 A22 1.95841 0.00029 0.00004 -0.00050 -0.00046 1.95795 A23 2.18190 -0.00016 0.00055 0.00031 0.00086 2.18276 A24 2.14252 -0.00013 -0.00054 0.00016 -0.00038 2.14214 A25 1.91589 0.00038 0.00019 -0.00021 -0.00002 1.91588 A26 1.88916 0.00028 0.00052 -0.00009 0.00043 1.88959 A27 1.84458 -0.00027 0.00017 -0.00090 -0.00073 1.84385 A28 1.87901 -0.00029 -0.00017 -0.00007 -0.00024 1.87877 A29 2.20729 0.00016 -0.00016 0.00023 0.00007 2.20736 A30 2.19673 0.00013 0.00029 -0.00011 0.00017 2.19691 A31 1.83597 -0.00002 -0.00015 0.00025 0.00010 1.83607 A32 1.85803 0.00005 -0.00047 -0.00032 -0.00079 1.85724 D1 -3.14004 0.00019 0.00229 -0.00259 -0.00029 -3.14033 D2 -0.00475 0.00016 -0.00048 0.00070 0.00022 -0.00453 D3 -0.01961 0.00018 0.00383 -0.00247 0.00135 -0.01826 D4 3.11568 0.00015 0.00105 0.00082 0.00187 3.11755 D5 0.00045 -0.00001 0.00040 -0.00045 -0.00005 0.00040 D6 -3.12135 0.00001 -0.00103 -0.00055 -0.00159 -3.12294 D7 -0.00741 0.00026 -0.00015 0.00044 0.00029 -0.00711 D8 -3.13114 0.00013 0.00211 -0.00209 0.00002 -3.13112 D9 3.13598 0.00005 -0.00072 0.00039 -0.00034 3.13565 D10 0.01225 -0.00008 0.00153 -0.00214 -0.00061 0.01164 D11 0.00429 -0.00015 -0.00015 0.00000 -0.00015 0.00414 D12 -3.13918 0.00006 0.00045 0.00005 0.00051 -3.13867 D13 1.17907 -0.00022 0.03795 -0.04736 -0.00941 1.16966 D14 -1.95532 -0.00018 0.04113 -0.05113 -0.01000 -1.96532 D15 -2.97226 -0.00009 0.03830 -0.04860 -0.01030 -2.98256 D16 0.17654 -0.00005 0.04148 -0.05237 -0.01090 0.16564 D17 -0.93026 -0.00003 0.03860 -0.04954 -0.01094 -0.94120 D18 2.21854 0.00001 0.04177 -0.05331 -0.01154 2.20700 D19 2.90739 -0.00011 0.00267 -0.00240 0.00027 2.90766 D20 -1.21770 0.00039 0.00366 -0.00224 0.00142 -1.21628 D21 0.86573 0.00008 0.00310 -0.00357 -0.00047 0.86526 D22 0.77001 -0.00026 0.00122 -0.00068 0.00054 0.77055 D23 2.92811 0.00024 0.00221 -0.00052 0.00169 2.92980 D24 -1.27165 -0.00007 0.00166 -0.00185 -0.00019 -1.27184 D25 -1.23767 -0.00030 0.00066 0.00008 0.00074 -1.23694 D26 0.92042 0.00020 0.00165 0.00024 0.00189 0.92231 D27 3.00385 -0.00011 0.00109 -0.00109 0.00000 3.00386 D28 0.00710 -0.00024 0.00037 -0.00067 -0.00030 0.00680 D29 3.13097 -0.00011 -0.00187 0.00184 -0.00003 3.13094 D30 -3.13987 -0.00028 -0.00200 0.00215 0.00014 -3.13973 D31 -0.01600 -0.00015 -0.00425 0.00466 0.00041 -0.01558 D32 -1.27634 0.00003 -0.00532 -0.00766 -0.01299 -1.28933 D33 1.83695 0.00007 -0.00344 -0.00877 -0.01220 1.82475 D34 2.87166 -0.00006 -0.00611 -0.00757 -0.01368 2.85799 D35 -0.29823 -0.00002 -0.00422 -0.00867 -0.01289 -0.31112 D36 0.76764 -0.00000 -0.00541 -0.00735 -0.01276 0.75487 D37 -2.40226 0.00004 -0.00353 -0.00845 -0.01198 -2.41424 D38 2.84204 -0.00015 0.00149 0.00753 0.00902 2.85106 D39 -1.43581 -0.00012 0.00208 0.00630 0.00839 -1.42742 D40 -1.31878 0.00020 0.00242 0.00713 0.00955 -1.30923 D41 0.68656 0.00023 0.00301 0.00590 0.00891 0.69547 D42 0.77120 0.00008 0.00172 0.00827 0.00999 0.78119 D43 2.77653 0.00012 0.00231 0.00704 0.00935 2.78589 D44 3.11848 -0.00024 -0.00032 -0.00048 -0.00080 3.11768 D45 0.00445 -0.00027 -0.00218 0.00059 -0.00159 0.00286 Item Value Threshold Converged? Maximum Force 0.001202 0.002500 YES RMS Force 0.000297 0.001667 YES Maximum Displacement 0.029841 0.010000 NO RMS Displacement 0.008285 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140515 0.000000 3 C 2.643317 3.653704 0.000000 4 C 1.376353 2.222303 1.497850 0.000000 5 C 3.366813 4.593819 1.554703 2.553279 0.000000 6 C 4.820762 5.918076 2.512299 3.858026 1.533619 7 N 3.318924 5.050957 2.468989 3.081541 1.455200 8 N 2.181478 1.366135 2.523907 1.386938 3.584259 9 N 1.378868 1.315166 3.752383 2.273898 4.537864 10 O 5.456895 6.100644 3.034195 4.290680 2.399495 11 O 5.581214 6.913025 3.368513 4.756675 2.440133 12 H 1.080121 3.167658 3.071934 2.203860 3.513439 13 H 3.196157 1.082106 4.622346 3.254993 5.561099 14 H 3.466954 3.932227 1.096340 2.132477 2.174204 15 H 2.977565 4.278092 1.097873 2.144274 2.157446 16 H 3.496676 4.367867 2.162112 2.707334 1.095156 17 H 4.029484 5.674531 3.344084 3.878357 2.038705 18 H 3.928459 5.766336 2.829678 3.677288 2.022309 19 H 3.163259 2.127737 2.809602 2.141467 3.867581 20 H 6.359279 7.037747 3.856468 5.193186 3.229709 6 7 8 9 10 6 C 0.000000 7 N 2.484312 0.000000 8 N 4.751683 4.341333 0.000000 9 N 5.994019 4.602702 2.218460 0.000000 10 O 1.355104 3.658742 4.829348 6.451226 0.000000 11 O 1.211456 2.829620 5.786533 6.852914 2.253754 12 H 4.948459 3.007562 3.237431 2.151358 5.808983 13 H 6.831952 6.090273 2.149286 2.138607 6.874214 14 H 2.610777 3.395991 2.611373 4.356142 2.639061 15 H 2.807701 2.634414 3.275063 4.192585 3.555709 16 H 2.141541 2.089303 3.428107 4.440722 2.536246 17 H 2.812631 1.018052 5.032978 5.207651 3.920499 18 H 2.531518 1.020435 5.004649 5.282817 3.856970 19 H 4.785072 4.880557 1.010121 3.186048 4.585571 20 H 1.879969 4.347460 5.743503 7.389261 0.975272 11 12 13 14 15 11 O 0.000000 12 H 5.516654 0.000000 13 H 7.875311 4.185632 0.000000 14 H 3.564580 4.064899 4.748195 0.000000 15 H 3.306065 3.149369 5.274453 1.757409 0.000000 16 H 3.193972 3.800808 5.234117 2.567420 3.048961 17 H 3.064686 3.677575 6.669471 4.177480 3.623189 18 H 2.446469 3.495434 6.830183 3.703689 2.607411 19 H 5.879702 4.194555 2.547704 2.480434 3.616775 20 H 2.287297 6.660510 7.803207 3.411751 4.206464 16 17 18 19 20 16 H 0.000000 17 H 2.290156 0.000000 18 H 2.906306 1.624198 0.000000 19 H 3.647045 5.547863 5.510976 0.000000 20 H 3.455602 4.551132 4.373800 5.450481 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121119 1.007063 0.199197 2 6 0 3.364258 -0.677613 -0.246084 3 6 0 -0.141429 -0.265677 0.697325 4 6 0 1.301240 -0.090097 0.334787 5 6 0 -1.122146 0.302579 -0.366809 6 6 0 -2.533377 -0.218985 -0.069516 7 7 0 -1.059492 1.756352 -0.381778 8 7 0 2.121259 -1.168411 0.037458 9 7 0 3.398887 0.634334 -0.160885 10 8 0 -2.675185 -1.526284 -0.396882 11 8 0 -3.425740 0.432428 0.427449 12 1 0 1.849144 2.044555 0.326883 13 1 0 4.195069 -1.320254 -0.506313 14 1 0 -0.356083 -1.330285 0.847302 15 1 0 -0.360765 0.232773 1.650615 16 1 0 -0.820241 -0.081041 -1.347144 17 1 0 -1.477248 2.110236 -1.240076 18 1 0 -1.645349 2.109542 0.375399 19 1 0 1.847335 -2.140637 0.046784 20 1 0 -3.587030 -1.773592 -0.154947 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8338497 0.5529538 0.4851451 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.2462744343 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755356612 A.U. after 10 cycles Convg = 0.7762D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001143431 RMS 0.000275488 Step number 45 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.07D+00 RLast= 4.68D-02 DXMaxT set to 6.96D-01 Eigenvalues --- 0.00000 0.00024 0.00118 0.00440 0.01546 Eigenvalues --- 0.01662 0.02148 0.02482 0.03627 0.04063 Eigenvalues --- 0.04285 0.04590 0.04938 0.05180 0.05570 Eigenvalues --- 0.05697 0.06423 0.06644 0.09888 0.13073 Eigenvalues --- 0.14862 0.15576 0.15943 0.16084 0.16260 Eigenvalues --- 0.16656 0.17576 0.20015 0.21097 0.23005 Eigenvalues --- 0.23745 0.25712 0.26302 0.28187 0.29687 Eigenvalues --- 0.33654 0.34246 0.34660 0.34882 0.36213 Eigenvalues --- 0.40352 0.43717 0.44089 0.44142 0.44258 Eigenvalues --- 0.45744 0.50135 0.52541 0.54065 0.54718 Eigenvalues --- 0.56319 0.59863 0.81716 1.036051000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.21975 -0.70470 0.48495 Cosine: 0.746 > 0.500 Length: 0.760 GDIIS step was calculated using 3 of the last 45 vectors. Iteration 1 RMS(Cart)= 0.02361816 RMS(Int)= 0.00038448 Iteration 2 RMS(Cart)= 0.00047885 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60093 0.00002 -0.00029 -0.00024 -0.00053 2.60040 R2 2.60568 -0.00057 -0.00123 -0.00014 -0.00137 2.60432 R3 2.04113 0.00017 0.00051 0.00029 0.00081 2.04194 R4 2.58162 0.00043 0.00028 0.00119 0.00148 2.58310 R5 2.48530 -0.00019 0.00018 -0.00070 -0.00052 2.48479 R6 2.04488 0.00002 -0.00012 0.00025 0.00012 2.04501 R7 2.83053 -0.00014 -0.00207 0.00062 -0.00144 2.82909 R8 2.93796 0.00060 0.00279 -0.00053 0.00226 2.94022 R9 2.07178 0.00026 0.00039 0.00055 0.00094 2.07272 R10 2.07468 -0.00008 -0.00069 0.00102 0.00033 2.07501 R11 2.62093 0.00010 0.00005 -0.00001 0.00003 2.62096 R12 2.89812 -0.00103 -0.00273 0.00159 -0.00114 2.89698 R13 2.74993 0.00069 -0.00082 -0.00124 -0.00206 2.74787 R14 2.06955 -0.00015 0.00004 0.00044 0.00048 2.07003 R15 2.56078 0.00090 0.00194 0.00019 0.00213 2.56290 R16 2.28932 0.00013 0.00008 -0.00025 -0.00017 2.28915 R17 1.92384 0.00021 0.00003 0.00079 0.00082 1.92466 R18 1.92834 0.00003 -0.00006 -0.00004 -0.00010 1.92824 R19 1.90885 -0.00003 0.00013 -0.00001 0.00012 1.90897 R20 1.84300 0.00114 -0.00014 0.00165 0.00152 1.84451 A1 1.94148 0.00035 0.00066 0.00011 0.00077 1.94225 A2 2.21937 -0.00038 -0.00043 -0.00101 -0.00145 2.21792 A3 2.12217 0.00003 -0.00018 0.00097 0.00078 2.12295 A4 1.94861 0.00004 0.00015 0.00030 0.00044 1.94906 A5 2.13545 -0.00006 0.00017 -0.00090 -0.00072 2.13473 A6 2.19912 0.00002 -0.00032 0.00060 0.00028 2.19940 A7 1.98128 -0.00020 -0.00016 0.00423 0.00407 1.98535 A8 1.91295 0.00010 0.00253 -0.00027 0.00226 1.91521 A9 1.92769 0.00012 -0.00350 -0.00199 -0.00550 1.92219 A10 1.90187 0.00018 -0.00075 -0.00315 -0.00390 1.89797 A11 1.87796 -0.00018 0.00075 0.00275 0.00352 1.88147 A12 1.85769 0.00000 0.00119 -0.00195 -0.00075 1.85694 A13 2.33371 -0.00028 -0.00162 0.00175 0.00014 2.33386 A14 1.81981 -0.00018 -0.00014 0.00036 0.00022 1.82003 A15 2.12965 0.00046 0.00168 -0.00205 -0.00035 2.12930 A16 1.90020 0.00015 0.00092 0.00216 0.00304 1.90324 A17 1.92307 -0.00024 0.00009 0.00480 0.00486 1.92793 A18 1.88680 -0.00003 -0.00030 -0.00263 -0.00291 1.88388 A19 1.96207 0.00037 0.00094 0.00469 0.00559 1.96767 A20 1.88396 -0.00024 -0.00092 -0.00320 -0.00410 1.87986 A21 1.90590 -0.00002 -0.00081 -0.00625 -0.00705 1.89885 A22 1.95795 0.00038 0.00009 -0.00019 -0.00010 1.95785 A23 2.18276 -0.00037 0.00114 -0.00073 0.00041 2.18317 A24 2.14214 -0.00001 -0.00115 0.00092 -0.00023 2.14191 A25 1.91588 0.00036 0.00075 -0.00051 0.00024 1.91612 A26 1.88959 0.00025 0.00092 0.00205 0.00297 1.89256 A27 1.84385 -0.00021 0.00036 -0.00605 -0.00568 1.83817 A28 1.87877 -0.00018 -0.00040 -0.00072 -0.00112 1.87765 A29 2.20736 0.00012 -0.00016 0.00072 0.00056 2.20792 A30 2.19691 0.00006 0.00046 0.00013 0.00061 2.19752 A31 1.83607 -0.00003 -0.00028 -0.00001 -0.00028 1.83579 A32 1.85724 0.00016 -0.00112 0.00004 -0.00108 1.85616 D1 -3.14033 0.00018 0.00617 -0.00811 -0.00192 3.14093 D2 -0.00453 0.00014 -0.00098 0.00470 0.00373 -0.00080 D3 -0.01826 0.00014 0.00896 -0.00331 0.00567 -0.01259 D4 3.11755 0.00010 0.00182 0.00951 0.01132 3.12887 D5 0.00040 -0.00000 0.00088 -0.00188 -0.00101 -0.00061 D6 -3.12294 0.00004 -0.00174 -0.00635 -0.00809 -3.13103 D7 -0.00711 0.00024 -0.00019 0.00489 0.00471 -0.00241 D8 -3.13112 0.00011 0.00448 -0.00286 0.00163 -3.12949 D9 3.13565 0.00006 -0.00169 0.00278 0.00108 3.13673 D10 0.01164 -0.00007 0.00298 -0.00498 -0.00199 0.00965 D11 0.00414 -0.00015 -0.00040 -0.00189 -0.00229 0.00185 D12 -3.13867 0.00005 0.00116 0.00032 0.00149 -3.13718 D13 1.16966 -0.00027 0.06225 -0.04288 0.01936 1.18902 D14 -1.96532 -0.00021 0.07045 -0.05754 0.01290 -1.95241 D15 -2.98256 -0.00010 0.06303 -0.04422 0.01882 -2.96375 D16 0.16564 -0.00005 0.07123 -0.05887 0.01236 0.17800 D17 -0.94120 0.00003 0.06393 -0.04793 0.01601 -0.92519 D18 2.20700 0.00008 0.07213 -0.06258 0.00955 2.21656 D19 2.90766 -0.00013 0.00172 -0.00215 -0.00044 2.90722 D20 -1.21628 0.00028 0.00358 0.00831 0.01189 -1.20439 D21 0.86526 0.00009 0.00247 0.00192 0.00439 0.86965 D22 0.77055 -0.00025 -0.00087 -0.00239 -0.00326 0.76729 D23 2.92980 0.00016 0.00099 0.00807 0.00907 2.93887 D24 -1.27184 -0.00002 -0.00012 0.00169 0.00157 -1.27027 D25 -1.23694 -0.00024 -0.00229 0.00006 -0.00223 -1.23917 D26 0.92231 0.00016 -0.00043 0.01052 0.01010 0.93241 D27 3.00386 -0.00002 -0.00154 0.00413 0.00260 3.00645 D28 0.00680 -0.00022 0.00070 -0.00564 -0.00494 0.00186 D29 3.13094 -0.00010 -0.00395 0.00206 -0.00189 3.12905 D30 -3.13973 -0.00026 -0.00545 0.00530 -0.00012 -3.13985 D31 -0.01558 -0.00014 -0.01010 0.01300 0.00293 -0.01266 D32 -1.28933 0.00009 -0.01055 0.05846 0.04792 -1.24141 D33 1.82475 0.00008 -0.00724 0.05840 0.05117 1.87591 D34 2.85799 0.00005 -0.01195 0.04772 0.03577 2.89375 D35 -0.31112 0.00003 -0.00864 0.04766 0.03901 -0.27211 D36 0.75487 0.00001 -0.01091 0.05475 0.04385 0.79872 D37 -2.41424 -0.00001 -0.00760 0.05469 0.04709 -2.36715 D38 2.85106 -0.00015 -0.00303 0.03490 0.03186 2.88292 D39 -1.42742 -0.00007 -0.00169 0.02858 0.02687 -1.40055 D40 -1.30923 0.00013 -0.00114 0.04430 0.04317 -1.26605 D41 0.69547 0.00021 0.00020 0.03797 0.03819 0.73366 D42 0.78119 0.00005 -0.00223 0.03905 0.03682 0.81801 D43 2.78589 0.00013 -0.00089 0.03273 0.03183 2.81772 D44 3.11768 -0.00026 -0.00136 -0.00295 -0.00431 3.11336 D45 0.00286 -0.00024 -0.00462 -0.00286 -0.00748 -0.00462 Item Value Threshold Converged? Maximum Force 0.001143 0.002500 YES RMS Force 0.000275 0.001667 YES Maximum Displacement 0.108528 0.010000 NO RMS Displacement 0.023616 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.139487 0.000000 3 C 2.642437 3.652831 0.000000 4 C 1.376074 2.222029 1.497088 0.000000 5 C 3.378820 4.594947 1.555899 2.557053 0.000000 6 C 4.830028 5.919298 2.515514 3.861551 1.533013 7 N 3.330104 5.047262 2.473277 3.083868 1.454111 8 N 2.181456 1.366917 2.522999 1.386952 3.582124 9 N 1.378145 1.314893 3.751331 2.273667 4.545704 10 O 5.452266 6.085873 3.010265 4.274432 2.399804 11 O 5.601210 6.927033 3.393100 4.775727 2.439761 12 H 1.080549 3.167380 3.070132 2.203196 3.533077 13 H 3.195254 1.082171 4.621474 3.254691 5.560200 14 H 3.466981 3.934536 1.096836 2.133819 2.172724 15 H 2.967317 4.274377 1.098047 2.139780 2.161270 16 H 3.515544 4.368381 2.161162 2.711596 1.095412 17 H 4.068888 5.694062 3.351595 3.897712 2.038231 18 H 3.908986 5.744892 2.823050 3.660786 2.023380 19 H 3.163371 2.128807 2.809276 2.141854 3.860338 20 H 6.356401 7.026628 3.839560 5.181319 3.230053 6 7 8 9 10 6 C 0.000000 7 N 2.487541 0.000000 8 N 4.750401 4.336398 0.000000 9 N 6.000388 4.606679 2.219222 0.000000 10 O 1.356231 3.665773 4.807102 6.444991 0.000000 11 O 1.211368 2.830551 5.801225 6.869315 2.254542 12 H 4.963161 3.031900 3.237630 2.151524 5.812745 13 H 6.831339 6.083918 2.149629 2.138563 6.857662 14 H 2.610310 3.398157 2.613714 4.357083 2.599845 15 H 2.815574 2.647856 3.273834 4.184381 3.527817 16 H 2.138137 2.083460 3.422040 4.453736 2.548167 17 H 2.797011 1.018484 5.044191 5.241658 3.926808 18 H 2.552813 1.020381 4.987379 5.260439 3.875111 19 H 4.779435 4.871638 1.010182 3.186880 4.554535 20 H 1.880797 4.354696 5.726638 7.385038 0.976073 11 12 13 14 15 11 O 0.000000 12 H 5.538963 0.000000 13 H 7.887447 4.185596 0.000000 14 H 3.589184 4.062859 4.750769 0.000000 15 H 3.347114 3.132455 5.271914 1.757451 0.000000 16 H 3.180676 3.832567 5.230826 2.562719 3.050679 17 H 3.021819 3.735746 6.685620 4.178659 3.633678 18 H 2.479302 3.477415 6.808304 3.701892 2.605021 19 H 5.892458 4.194761 2.548378 2.484098 3.619630 20 H 2.287322 6.664271 7.790433 3.383270 4.185456 16 17 18 19 20 16 H 0.000000 17 H 2.294608 0.000000 18 H 2.907144 1.620994 0.000000 19 H 3.630857 5.548840 5.496409 0.000000 20 H 3.463779 4.550125 4.396496 5.426601 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127223 1.004546 0.224173 2 6 0 3.362647 -0.673384 -0.261299 3 6 0 -0.139986 -0.269088 0.693313 4 6 0 1.302192 -0.091381 0.333016 5 6 0 -1.125636 0.305488 -0.364599 6 6 0 -2.536073 -0.218473 -0.070897 7 7 0 -1.058689 1.757902 -0.385758 8 7 0 2.117946 -1.166742 0.013988 9 7 0 3.402737 0.635747 -0.145062 10 8 0 -2.660629 -1.539159 -0.353097 11 8 0 -3.443358 0.442123 0.385019 12 1 0 1.860322 2.039337 0.384038 13 1 0 4.190883 -1.313504 -0.535829 14 1 0 -0.357555 -1.334660 0.835692 15 1 0 -0.353244 0.221597 1.652196 16 1 0 -0.826318 -0.075975 -1.346853 17 1 0 -1.508880 2.111544 -1.228121 18 1 0 -1.616200 2.117956 0.389304 19 1 0 1.840363 -2.137967 0.002267 20 1 0 -3.573637 -1.786633 -0.112490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8370497 0.5528199 0.4842338 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1096443536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755348900 A.U. after 12 cycles Convg = 0.6527D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000738820 RMS 0.000254004 Step number 46 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-2.65D-01 RLast= 1.47D-01 DXMaxT set to 3.48D-01 Eigenvalues --- 0.00000 0.00057 0.00186 0.00420 0.01606 Eigenvalues --- 0.01767 0.02361 0.02501 0.03432 0.04005 Eigenvalues --- 0.04284 0.04493 0.04917 0.05298 0.05637 Eigenvalues --- 0.05714 0.06429 0.06618 0.09950 0.13517 Eigenvalues --- 0.15162 0.15557 0.15995 0.16083 0.16326 Eigenvalues --- 0.16765 0.18002 0.19600 0.21299 0.23012 Eigenvalues --- 0.23742 0.26082 0.27108 0.28123 0.30309 Eigenvalues --- 0.33911 0.34363 0.34662 0.34928 0.36218 Eigenvalues --- 0.40815 0.43672 0.44104 0.44144 0.44274 Eigenvalues --- 0.45759 0.49985 0.52507 0.54101 0.54971 Eigenvalues --- 0.56902 0.61065 0.81865 1.037601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.44152 0.75163 -0.18452 -0.00862 Cosine: 0.991 > 0.500 Length: 1.051 GDIIS step was calculated using 4 of the last 46 vectors. Iteration 1 RMS(Cart)= 0.04784876 RMS(Int)= 0.00082316 Iteration 2 RMS(Cart)= 0.00120364 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60040 0.00014 0.00029 0.00036 0.00066 2.60106 R2 2.60432 -0.00015 0.00066 -0.00003 0.00063 2.60494 R3 2.04194 -0.00005 -0.00044 -0.00019 -0.00063 2.04132 R4 2.58310 -0.00011 -0.00082 0.00002 -0.00080 2.58230 R5 2.48479 0.00003 0.00032 -0.00006 0.00027 2.48505 R6 2.04501 -0.00002 -0.00008 0.00004 -0.00003 2.04497 R7 2.82909 0.00024 0.00072 0.00101 0.00173 2.83081 R8 2.94022 -0.00022 -0.00119 -0.00138 -0.00258 2.93765 R9 2.07272 -0.00029 -0.00047 -0.00011 -0.00058 2.07214 R10 2.07501 -0.00006 -0.00018 0.00052 0.00034 2.07535 R11 2.62096 0.00024 -0.00002 0.00008 0.00006 2.62101 R12 2.89698 -0.00066 0.00056 0.00027 0.00083 2.89780 R13 2.74787 0.00066 0.00097 0.00022 0.00119 2.74906 R14 2.07003 0.00005 -0.00031 -0.00001 -0.00031 2.06971 R15 2.56290 0.00033 -0.00103 -0.00013 -0.00117 2.56174 R16 2.28915 0.00000 0.00010 0.00001 0.00010 2.28926 R17 1.92466 -0.00004 -0.00042 0.00015 -0.00027 1.92439 R18 1.92824 0.00013 0.00006 0.00009 0.00015 1.92839 R19 1.90897 -0.00011 -0.00004 -0.00004 -0.00009 1.90888 R20 1.84451 0.00035 -0.00088 0.00039 -0.00049 1.84402 A1 1.94225 0.00013 -0.00044 -0.00020 -0.00063 1.94162 A2 2.21792 -0.00010 0.00075 -0.00051 0.00024 2.21816 A3 2.12295 -0.00003 -0.00037 0.00070 0.00033 2.12328 A4 1.94906 -0.00011 -0.00026 -0.00026 -0.00051 1.94854 A5 2.13473 0.00006 0.00042 -0.00003 0.00039 2.13512 A6 2.19940 0.00005 -0.00016 0.00029 0.00013 2.19952 A7 1.98535 -0.00074 -0.00213 -0.00001 -0.00214 1.98321 A8 1.91521 -0.00000 -0.00130 -0.00118 -0.00249 1.91272 A9 1.92219 0.00072 0.00300 0.00259 0.00559 1.92779 A10 1.89797 0.00059 0.00197 -0.00028 0.00169 1.89966 A11 1.88147 -0.00047 -0.00175 -0.00047 -0.00222 1.87926 A12 1.85694 -0.00006 0.00036 -0.00070 -0.00034 1.85659 A13 2.33386 -0.00035 0.00001 0.00136 0.00137 2.33523 A14 1.82003 -0.00028 -0.00009 -0.00011 -0.00020 1.81983 A15 2.12930 0.00062 0.00008 -0.00125 -0.00117 2.12813 A16 1.90324 0.00064 -0.00175 0.00122 -0.00052 1.90273 A17 1.92793 -0.00071 -0.00269 0.00001 -0.00266 1.92526 A18 1.88388 -0.00008 0.00162 -0.00096 0.00065 1.88454 A19 1.96767 -0.00005 -0.00296 0.00037 -0.00258 1.96509 A20 1.87986 -0.00025 0.00245 -0.00013 0.00232 1.88218 A21 1.89885 0.00046 0.00364 -0.00059 0.00305 1.90190 A22 1.95785 0.00031 -0.00003 0.00015 0.00011 1.95796 A23 2.18317 -0.00014 -0.00008 -0.00019 -0.00027 2.18290 A24 2.14191 -0.00017 0.00007 0.00004 0.00012 2.14202 A25 1.91612 0.00002 -0.00015 -0.00048 -0.00064 1.91549 A26 1.89256 -0.00000 -0.00159 0.00050 -0.00109 1.89147 A27 1.83817 0.00013 0.00302 -0.00079 0.00223 1.84040 A28 1.87765 0.00019 0.00059 0.00023 0.00082 1.87847 A29 2.20792 -0.00008 -0.00030 0.00020 -0.00010 2.20782 A30 2.19752 -0.00011 -0.00031 -0.00038 -0.00070 2.19682 A31 1.83579 0.00007 0.00018 0.00034 0.00052 1.83631 A32 1.85616 0.00015 0.00047 0.00018 0.00064 1.85681 D1 3.14093 0.00013 0.00090 -0.00137 -0.00046 3.14047 D2 -0.00080 -0.00007 -0.00202 0.00072 -0.00131 -0.00210 D3 -0.01259 -0.00004 -0.00306 -0.00207 -0.00512 -0.01771 D4 3.12887 -0.00024 -0.00598 0.00002 -0.00597 3.12290 D5 -0.00061 0.00007 0.00054 -0.00023 0.00030 -0.00030 D6 -3.13103 0.00023 0.00424 0.00043 0.00467 -3.12635 D7 -0.00241 -0.00001 -0.00257 0.00084 -0.00173 -0.00414 D8 -3.12949 0.00000 -0.00099 -0.00224 -0.00323 -3.13272 D9 3.13673 -0.00002 -0.00064 0.00059 -0.00005 3.13668 D10 0.00965 -0.00002 0.00094 -0.00249 -0.00155 0.00810 D11 0.00185 -0.00004 0.00126 -0.00038 0.00088 0.00273 D12 -3.13718 -0.00002 -0.00075 -0.00012 -0.00087 -3.13805 D13 1.18902 -0.00049 -0.01377 -0.06163 -0.07540 1.11362 D14 -1.95241 -0.00026 -0.01043 -0.06401 -0.07444 -2.02685 D15 -2.96375 -0.00025 -0.01366 -0.06289 -0.07654 -3.04029 D16 0.17800 -0.00002 -0.01032 -0.06526 -0.07558 0.10242 D17 -0.92519 0.00009 -0.01223 -0.06292 -0.07515 -1.00035 D18 2.21656 0.00033 -0.00889 -0.06530 -0.07419 2.14237 D19 2.90722 -0.00005 0.00027 -0.00154 -0.00127 2.90595 D20 -1.20439 -0.00015 -0.00642 -0.00023 -0.00665 -1.21104 D21 0.86965 -0.00005 -0.00259 -0.00151 -0.00410 0.86555 D22 0.76729 0.00003 0.00194 0.00021 0.00215 0.76944 D23 2.93887 -0.00007 -0.00475 0.00152 -0.00323 2.93564 D24 -1.27027 0.00003 -0.00091 0.00023 -0.00068 -1.27096 D25 -1.23917 0.00004 0.00143 0.00142 0.00285 -1.23631 D26 0.93241 -0.00006 -0.00526 0.00273 -0.00253 0.92988 D27 3.00645 0.00004 -0.00142 0.00144 0.00002 3.00647 D28 0.00186 0.00005 0.00269 -0.00091 0.00178 0.00364 D29 3.12905 0.00004 0.00112 0.00215 0.00327 3.13232 D30 -3.13985 -0.00013 0.00019 0.00086 0.00106 -3.13879 D31 -0.01266 -0.00013 -0.00137 0.00393 0.00255 -0.01010 D32 -1.24141 -0.00027 -0.02914 0.00819 -0.02095 -1.26236 D33 1.87591 -0.00019 -0.03085 0.00829 -0.02257 1.85335 D34 2.89375 0.00021 -0.02246 0.00704 -0.01542 2.87834 D35 -0.27211 0.00029 -0.02417 0.00714 -0.01703 -0.28914 D36 0.79872 -0.00017 -0.02681 0.00763 -0.01918 0.77954 D37 -2.36715 -0.00008 -0.02852 0.00773 -0.02079 -2.38794 D38 2.88292 -0.00027 -0.01596 0.00653 -0.00943 2.87349 D39 -1.40055 -0.00010 -0.01333 0.00561 -0.00772 -1.40827 D40 -1.26605 0.00000 -0.02221 0.00838 -0.01384 -1.27989 D41 0.73366 0.00017 -0.01957 0.00745 -0.01213 0.72153 D42 0.81801 -0.00003 -0.01856 0.00805 -0.01050 0.80751 D43 2.81772 0.00014 -0.01592 0.00713 -0.00879 2.80893 D44 3.11336 0.00001 0.00228 0.00019 0.00247 3.11583 D45 -0.00462 -0.00007 0.00395 0.00010 0.00404 -0.00058 Item Value Threshold Converged? Maximum Force 0.000739 0.002500 YES RMS Force 0.000254 0.001667 YES Maximum Displacement 0.218886 0.010000 NO RMS Displacement 0.047890 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140292 0.000000 3 C 2.644373 3.653485 0.000000 4 C 1.376421 2.222381 1.498001 0.000000 5 C 3.348757 4.610647 1.554536 2.554875 0.000000 6 C 4.809205 5.931509 2.514292 3.860291 1.533450 7 N 3.299141 5.065930 2.470363 3.082458 1.454738 8 N 2.181581 1.366496 2.523015 1.386981 3.611067 9 N 1.378476 1.315033 3.752619 2.273735 4.534149 10 O 5.435726 6.105884 3.021186 4.281574 2.399770 11 O 5.581365 6.930818 3.382566 4.768049 2.440041 12 H 1.080218 3.167844 3.072597 2.203358 3.474100 13 H 3.196021 1.082154 4.621838 3.255048 5.585469 14 H 3.469758 3.929235 1.096527 2.132584 2.172556 15 H 2.995964 4.267501 1.098228 2.144745 2.158539 16 H 3.464335 4.394544 2.160336 2.707432 1.095245 17 H 4.016945 5.713128 3.347683 3.890499 2.038244 18 H 3.903957 5.761487 2.823134 3.665745 2.023231 19 H 3.163363 2.128325 2.807929 2.141473 3.908640 20 H 6.342714 7.043219 3.847896 5.187094 3.230178 6 7 8 9 10 6 C 0.000000 7 N 2.486292 0.000000 8 N 4.772470 4.363883 0.000000 9 N 5.991663 4.597933 2.218599 0.000000 10 O 1.355614 3.662914 4.841547 6.439780 0.000000 11 O 1.211423 2.830052 5.809956 6.858867 2.254110 12 H 4.921465 2.959592 3.237442 2.151742 5.774185 13 H 6.851883 6.112431 2.149460 2.138744 6.887629 14 H 2.611066 3.396402 2.605710 4.356351 2.617801 15 H 2.810976 2.641002 3.255003 4.198505 3.539074 16 H 2.140130 2.086082 3.472569 4.431300 2.543515 17 H 2.801221 1.018341 5.078211 5.218135 3.922231 18 H 2.545384 1.020461 5.005498 5.265958 3.868908 19 H 4.818681 4.913961 1.010137 3.186297 4.614039 20 H 1.880507 4.351830 5.754616 7.380504 0.975812 11 12 13 14 15 11 O 0.000000 12 H 5.504040 0.000000 13 H 7.897573 4.186035 0.000000 14 H 3.579338 4.069036 4.743694 0.000000 15 H 3.327872 3.183386 5.258037 1.757123 0.000000 16 H 3.187030 3.737281 5.274633 2.563439 3.048854 17 H 3.036392 3.626110 6.720361 4.177320 3.627709 18 H 2.467179 3.454997 6.829613 3.700765 2.601935 19 H 5.911754 4.194431 2.548180 2.470636 3.584389 20 H 2.287391 6.631841 7.815686 3.397300 4.194083 16 17 18 19 20 16 H 0.000000 17 H 2.293995 0.000000 18 H 2.907601 1.622320 0.000000 19 H 3.718269 5.607859 5.519565 0.000000 20 H 3.460821 4.547963 4.388835 5.474920 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.106988 1.009237 0.164951 2 6 0 3.376645 -0.667745 -0.230715 3 6 0 -0.139808 -0.285180 0.683698 4 6 0 1.301694 -0.095798 0.322845 5 6 0 -1.126653 0.313184 -0.357781 6 6 0 -2.535977 -0.221069 -0.075204 7 7 0 -1.064925 1.766434 -0.334995 8 7 0 2.139332 -1.169579 0.060027 9 7 0 3.391694 0.646162 -0.178419 10 8 0 -2.665663 -1.527248 -0.413977 11 8 0 -3.437395 0.420103 0.418648 12 1 0 1.819098 2.045252 0.268210 13 1 0 4.218151 -1.304856 -0.469489 14 1 0 -0.352438 -1.354662 0.799319 15 1 0 -0.356793 0.180350 1.654422 16 1 0 -0.826427 -0.040424 -1.349944 17 1 0 -1.507611 2.142804 -1.171292 18 1 0 -1.630895 2.100221 0.445776 19 1 0 1.878800 -2.145031 0.091549 20 1 0 -3.577461 -1.783390 -0.178979 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8370398 0.5525460 0.4838978 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1338916330 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755400811 A.U. after 12 cycles Convg = 0.6399D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000874332 RMS 0.000206282 Step number 47 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.09D+00 RLast= 1.93D-01 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00000 0.00067 0.00171 0.00401 0.01466 Eigenvalues --- 0.01662 0.02298 0.02468 0.03459 0.04047 Eigenvalues --- 0.04280 0.04571 0.05006 0.05284 0.05641 Eigenvalues --- 0.05779 0.06358 0.06564 0.09973 0.12171 Eigenvalues --- 0.15070 0.15636 0.15999 0.16063 0.16361 Eigenvalues --- 0.16784 0.17631 0.19677 0.21353 0.23002 Eigenvalues --- 0.23761 0.25205 0.26274 0.28049 0.29590 Eigenvalues --- 0.33803 0.34292 0.34665 0.35172 0.36220 Eigenvalues --- 0.37698 0.43731 0.44106 0.44146 0.44268 Eigenvalues --- 0.45782 0.49853 0.51873 0.53383 0.54138 Eigenvalues --- 0.55289 0.59056 0.71604 1.026451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 3.36717 -1.09322 -2.04218 0.26586 0.50236 Cosine: 0.914 > 0.500 Length: 1.913 GDIIS step was calculated using 5 of the last 47 vectors. Iteration 1 RMS(Cart)= 0.07342851 RMS(Int)= 0.00188535 Iteration 2 RMS(Cart)= 0.00277875 RMS(Int)= 0.00000959 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000942 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60106 0.00011 0.00062 0.00043 0.00105 2.60211 R2 2.60494 -0.00025 -0.00088 0.00052 -0.00035 2.60459 R3 2.04132 0.00003 -0.00003 -0.00043 -0.00046 2.04086 R4 2.58230 0.00016 0.00024 -0.00014 0.00010 2.58240 R5 2.48505 -0.00012 -0.00003 -0.00021 -0.00023 2.48482 R6 2.04497 -0.00001 0.00001 -0.00005 -0.00004 2.04493 R7 2.83081 0.00006 0.00072 0.00109 0.00181 2.83263 R8 2.93765 0.00017 -0.00093 -0.00153 -0.00246 2.93519 R9 2.07214 0.00000 -0.00007 -0.00000 -0.00007 2.07206 R10 2.07535 -0.00001 0.00056 0.00074 0.00130 2.07665 R11 2.62101 0.00010 0.00023 -0.00019 0.00003 2.62105 R12 2.89780 -0.00087 -0.00167 0.00006 -0.00161 2.89620 R13 2.74906 0.00075 0.00035 0.00128 0.00163 2.75069 R14 2.06971 -0.00004 0.00011 -0.00010 0.00001 2.06973 R15 2.56174 0.00058 0.00099 -0.00045 0.00054 2.56228 R16 2.28926 0.00004 0.00010 -0.00014 -0.00005 2.28921 R17 1.92439 0.00008 0.00024 0.00016 0.00040 1.92478 R18 1.92839 0.00006 0.00013 -0.00001 0.00012 1.92851 R19 1.90888 -0.00007 -0.00004 -0.00012 -0.00016 1.90872 R20 1.84402 0.00061 0.00082 -0.00000 0.00082 1.84483 A1 1.94162 0.00021 0.00014 -0.00032 -0.00019 1.94143 A2 2.21816 -0.00025 -0.00140 -0.00076 -0.00217 2.21599 A3 2.12328 0.00005 0.00127 0.00109 0.00236 2.12564 A4 1.94854 0.00002 -0.00047 0.00025 -0.00022 1.94833 A5 2.13512 -0.00002 0.00009 -0.00026 -0.00018 2.13494 A6 2.19952 -0.00000 0.00039 0.00001 0.00040 2.19992 A7 1.98321 -0.00045 -0.00078 0.00007 -0.00071 1.98251 A8 1.91272 0.00009 -0.00042 -0.00115 -0.00157 1.91115 A9 1.92779 0.00035 0.00328 0.00230 0.00558 1.93337 A10 1.89966 0.00030 -0.00064 -0.00031 -0.00096 1.89870 A11 1.87926 -0.00025 -0.00115 -0.00037 -0.00151 1.87775 A12 1.85659 -0.00002 -0.00032 -0.00060 -0.00092 1.85568 A13 2.33523 -0.00030 0.00146 0.00062 0.00211 2.33734 A14 1.81983 -0.00019 -0.00049 0.00012 -0.00036 1.81947 A15 2.12813 0.00049 -0.00104 -0.00074 -0.00175 2.12637 A16 1.90273 0.00028 0.00378 -0.00190 0.00185 1.90458 A17 1.92526 -0.00031 -0.00016 0.00094 0.00075 1.92601 A18 1.88454 -0.00004 -0.00240 0.00080 -0.00160 1.88294 A19 1.96509 0.00009 0.00107 -0.00037 0.00068 1.96576 A20 1.88218 -0.00019 -0.00140 0.00028 -0.00112 1.88106 A21 1.90190 0.00017 -0.00103 0.00030 -0.00072 1.90117 A22 1.95796 0.00033 0.00068 0.00009 0.00077 1.95873 A23 2.18290 -0.00027 0.00022 -0.00093 -0.00071 2.18219 A24 2.14202 -0.00005 -0.00083 0.00081 -0.00002 2.14200 A25 1.91549 0.00021 -0.00040 0.00061 0.00021 1.91570 A26 1.89147 0.00010 0.00172 -0.00025 0.00147 1.89295 A27 1.84040 -0.00002 -0.00086 0.00008 -0.00078 1.83962 A28 1.87847 -0.00001 0.00033 -0.00000 0.00032 1.87879 A29 2.20782 0.00001 0.00024 -0.00008 0.00018 2.20800 A30 2.19682 -0.00000 -0.00058 0.00011 -0.00045 2.19637 A31 1.83631 -0.00002 0.00050 -0.00005 0.00045 1.83676 A32 1.85681 0.00013 -0.00023 0.00039 0.00016 1.85697 D1 3.14047 0.00012 0.00314 -0.00483 -0.00166 3.13881 D2 -0.00210 0.00004 0.00042 0.00107 0.00149 -0.00061 D3 -0.01771 0.00006 0.00303 -0.00466 -0.00161 -0.01932 D4 3.12290 -0.00003 0.00031 0.00124 0.00154 3.12444 D5 -0.00030 0.00002 0.00040 -0.00096 -0.00056 -0.00087 D6 -3.12635 0.00008 0.00054 -0.00110 -0.00056 -3.12691 D7 -0.00414 0.00009 0.00141 0.00020 0.00161 -0.00253 D8 -3.13272 0.00004 -0.00095 -0.00235 -0.00329 -3.13601 D9 3.13668 0.00002 -0.00016 0.00085 0.00069 3.13737 D10 0.00810 -0.00003 -0.00252 -0.00169 -0.00420 0.00390 D11 0.00273 -0.00007 -0.00111 0.00045 -0.00066 0.00207 D12 -3.13805 0.00001 0.00053 -0.00023 0.00030 -3.13775 D13 1.11362 -0.00030 -0.07997 -0.04456 -0.12454 0.98908 D14 -2.02685 -0.00021 -0.07683 -0.05130 -0.12813 -2.15498 D15 -3.04029 -0.00016 -0.08166 -0.04577 -0.12743 3.11547 D16 0.10242 -0.00007 -0.07852 -0.05250 -0.13102 -0.02860 D17 -1.00035 0.00008 -0.08038 -0.04583 -0.12621 -1.12655 D18 2.14237 0.00017 -0.07724 -0.05256 -0.12980 2.01257 D19 2.90595 -0.00003 -0.00204 0.00552 0.00348 2.90942 D20 -1.21104 0.00006 0.00170 0.00439 0.00609 -1.20495 D21 0.86555 0.00007 -0.00109 0.00578 0.00469 0.87024 D22 0.76944 -0.00007 -0.00050 0.00718 0.00668 0.77612 D23 2.93564 0.00003 0.00324 0.00605 0.00930 2.94493 D24 -1.27096 0.00004 0.00045 0.00744 0.00789 -1.26307 D25 -1.23631 -0.00006 0.00081 0.00823 0.00903 -1.22728 D26 0.92988 0.00003 0.00454 0.00710 0.01165 0.94153 D27 3.00647 0.00004 0.00176 0.00849 0.01025 3.01672 D28 0.00364 -0.00008 -0.00106 -0.00076 -0.00182 0.00182 D29 3.13232 -0.00003 0.00128 0.00177 0.00304 3.13536 D30 -3.13879 -0.00015 -0.00344 0.00426 0.00085 -3.13794 D31 -0.01010 -0.00010 -0.00110 0.00678 0.00571 -0.00439 D32 -1.26236 -0.00007 0.01346 -0.00292 0.01056 -1.25180 D33 1.85335 -0.00000 0.01642 -0.00412 0.01231 1.86565 D34 2.87834 0.00007 0.01032 -0.00250 0.00781 2.88615 D35 -0.28914 0.00014 0.01327 -0.00371 0.00956 -0.27959 D36 0.77954 -0.00007 0.01187 -0.00283 0.00904 0.78858 D37 -2.38794 -0.00001 0.01483 -0.00404 0.01079 -2.37715 D38 2.87349 -0.00016 0.00614 0.01535 0.02149 2.89499 D39 -1.40827 -0.00002 0.00586 0.01563 0.02149 -1.38678 D40 -1.27989 0.00004 0.01156 0.01333 0.02489 -1.25500 D41 0.72153 0.00018 0.01128 0.01361 0.02489 0.74642 D42 0.80751 -0.00003 0.00979 0.01364 0.02343 0.83094 D43 2.80893 0.00011 0.00951 0.01392 0.02343 2.83236 D44 3.11583 -0.00010 -0.00027 -0.00074 -0.00100 3.11483 D45 -0.00058 -0.00016 -0.00316 0.00046 -0.00270 -0.00327 Item Value Threshold Converged? Maximum Force 0.000874 0.002500 YES RMS Force 0.000206 0.001667 YES Maximum Displacement 0.312804 0.010000 NO RMS Displacement 0.073534 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140412 0.000000 3 C 2.646955 3.654073 0.000000 4 C 1.376976 2.222697 1.498961 0.000000 5 C 3.304267 4.639000 1.553235 2.553985 0.000000 6 C 4.776700 5.956192 2.514199 3.860755 1.532601 7 N 3.252231 5.086861 2.470616 3.079002 1.455600 8 N 2.181730 1.366547 2.522654 1.386999 3.660515 9 N 1.378291 1.314909 3.754102 2.273895 4.519501 10 O 5.398788 6.136524 3.016377 4.280801 2.399896 11 O 5.560096 6.949732 3.387306 4.770972 2.438801 12 H 1.079975 3.168319 3.073889 2.202490 3.382396 13 H 3.196147 1.082131 4.621907 3.255248 5.629114 14 H 3.472010 3.926148 1.096487 2.132253 2.170670 15 H 3.041556 4.250135 1.098914 2.150113 2.156762 16 H 3.390062 4.446075 2.158004 2.706424 1.095251 17 H 3.964248 5.762814 3.350137 3.897314 2.039307 18 H 3.866980 5.753583 2.814112 3.648896 2.025059 19 H 3.163413 2.128393 2.806142 2.141178 3.988562 20 H 6.311881 7.071243 3.845031 5.187626 3.230451 6 7 8 9 10 6 C 0.000000 7 N 2.486846 0.000000 8 N 4.814099 4.400110 0.000000 9 N 5.980325 4.580174 2.218376 0.000000 10 O 1.355901 3.665079 4.892896 6.426699 0.000000 11 O 1.211399 2.828474 5.840452 6.851871 2.254332 12 H 4.851913 2.853936 3.236959 2.152760 5.698348 13 H 6.891131 6.146706 2.149383 2.138825 6.937803 14 H 2.613371 3.396985 2.600770 4.355976 2.611637 15 H 2.805701 2.645072 3.216436 4.218067 3.525913 16 H 2.138558 2.086312 3.561023 4.405943 2.545919 17 H 2.790753 1.018552 5.146502 5.208597 3.919575 18 H 2.556757 1.020523 5.006056 5.240352 3.878851 19 H 4.890203 4.972225 1.010053 3.186058 4.707873 20 H 1.881177 4.353868 5.799573 7.370044 0.976244 11 12 13 14 15 11 O 0.000000 12 H 5.454145 0.000000 13 H 7.926858 4.186768 0.000000 14 H 3.589228 4.071188 4.739245 0.000000 15 H 3.329780 3.263358 5.227878 1.757036 0.000000 16 H 3.182890 3.590583 5.354595 2.557016 3.047327 17 H 3.013399 3.488513 6.793132 4.177700 3.629194 18 H 2.482658 3.393176 6.827641 3.697708 2.591247 19 H 5.962351 4.193636 2.548152 2.462385 3.517276 20 H 2.287906 6.565904 7.861530 3.395371 4.181739 16 17 18 19 20 16 H 0.000000 17 H 2.301816 0.000000 18 H 2.911191 1.622057 0.000000 19 H 3.862476 5.709575 5.531631 0.000000 20 H 3.462665 4.541208 4.401077 5.556328 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073480 1.009593 0.080771 2 6 0 3.401374 -0.647210 -0.189536 3 6 0 -0.138416 -0.324856 0.657949 4 6 0 1.301254 -0.109061 0.300644 5 6 0 -1.131623 0.326848 -0.342730 6 6 0 -2.538698 -0.222390 -0.083227 7 7 0 -1.069895 1.777838 -0.244807 8 7 0 2.176981 -1.169331 0.119822 9 7 0 3.373472 0.666975 -0.223072 10 8 0 -2.666879 -1.512633 -0.479851 11 8 0 -3.440997 0.395223 0.438211 12 1 0 1.749338 2.039250 0.113719 13 1 0 4.265929 -1.270729 -0.376021 14 1 0 -0.345183 -1.400371 0.710851 15 1 0 -0.357570 0.081197 1.655299 16 1 0 -0.836440 0.026086 -1.353663 17 1 0 -1.536569 2.197309 -1.047121 18 1 0 -1.613129 2.070218 0.568136 19 1 0 1.946593 -2.148646 0.209663 20 1 0 -3.578086 -1.780961 -0.254568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8448235 0.5515431 0.4827823 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1089575860 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755461481 A.U. after 12 cycles Convg = 0.8200D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000361757 RMS 0.000074819 Step number 48 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.21D+00 RLast= 3.21D-01 DXMaxT set to 6.96D-01 Eigenvalues --- 0.00000 0.00067 0.00145 0.00436 0.01011 Eigenvalues --- 0.01649 0.02340 0.02445 0.03293 0.04060 Eigenvalues --- 0.04280 0.04553 0.04860 0.05210 0.05472 Eigenvalues --- 0.05778 0.06437 0.06460 0.09874 0.12519 Eigenvalues --- 0.15128 0.15571 0.15784 0.16034 0.16374 Eigenvalues --- 0.16827 0.17437 0.19659 0.21286 0.23002 Eigenvalues --- 0.23601 0.23797 0.26222 0.27581 0.28420 Eigenvalues --- 0.32415 0.34360 0.34665 0.34695 0.35604 Eigenvalues --- 0.36398 0.43851 0.44117 0.44158 0.44300 Eigenvalues --- 0.45739 0.48186 0.50423 0.52968 0.54214 Eigenvalues --- 0.55194 0.57691 0.69913 1.021181000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.48633 -0.76937 0.21236 -0.01824 0.00947 DIIS coeff's: 0.07946 Cosine: 0.917 > 0.500 Length: 1.357 GDIIS step was calculated using 6 of the last 48 vectors. Iteration 1 RMS(Cart)= 0.03700820 RMS(Int)= 0.00047244 Iteration 2 RMS(Cart)= 0.00069905 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60211 0.00004 0.00032 0.00016 0.00048 2.60258 R2 2.60459 0.00005 -0.00037 0.00058 0.00021 2.60480 R3 2.04086 0.00001 -0.00003 -0.00017 -0.00021 2.04065 R4 2.58240 0.00013 0.00021 -0.00006 0.00014 2.58255 R5 2.48482 -0.00013 -0.00015 -0.00014 -0.00029 2.48453 R6 2.04493 0.00001 -0.00003 0.00006 0.00003 2.04496 R7 2.83263 0.00000 0.00023 0.00068 0.00091 2.83353 R8 2.93519 0.00006 -0.00024 -0.00145 -0.00169 2.93350 R9 2.07206 -0.00001 0.00009 -0.00028 -0.00019 2.07187 R10 2.07665 0.00003 0.00040 0.00044 0.00084 2.07749 R11 2.62105 0.00003 0.00001 -0.00004 -0.00004 2.62101 R12 2.89620 -0.00036 -0.00130 0.00115 -0.00014 2.89605 R13 2.75069 0.00022 0.00059 -0.00039 0.00020 2.75089 R14 2.06973 -0.00000 0.00009 0.00011 0.00020 2.06993 R15 2.56228 0.00027 0.00064 -0.00011 0.00053 2.56281 R16 2.28921 0.00007 -0.00003 0.00002 -0.00001 2.28920 R17 1.92478 -0.00002 0.00019 -0.00015 0.00004 1.92483 R18 1.92851 -0.00002 0.00001 -0.00012 -0.00011 1.92840 R19 1.90872 -0.00001 -0.00006 0.00006 0.00000 1.90873 R20 1.84483 0.00016 0.00043 -0.00017 0.00027 1.84510 A1 1.94143 0.00007 0.00014 -0.00024 -0.00010 1.94133 A2 2.21599 -0.00012 -0.00105 0.00001 -0.00104 2.21495 A3 2.12564 0.00004 0.00093 0.00025 0.00118 2.12682 A4 1.94833 0.00004 0.00004 -0.00001 0.00002 1.94835 A5 2.13494 -0.00002 -0.00013 0.00003 -0.00010 2.13484 A6 2.19992 -0.00002 0.00009 -0.00002 0.00008 2.20000 A7 1.98251 -0.00012 -0.00014 0.00044 0.00029 1.98280 A8 1.91115 0.00007 0.00019 -0.00097 -0.00078 1.91037 A9 1.93337 0.00006 0.00103 0.00107 0.00210 1.93547 A10 1.89870 0.00002 -0.00066 -0.00137 -0.00202 1.89667 A11 1.87775 -0.00005 -0.00038 0.00086 0.00048 1.87823 A12 1.85568 0.00003 -0.00007 -0.00007 -0.00014 1.85553 A13 2.33734 -0.00004 0.00032 0.00151 0.00184 2.33918 A14 1.81947 -0.00007 -0.00017 0.00003 -0.00015 1.81933 A15 2.12637 0.00011 -0.00017 -0.00155 -0.00171 2.12466 A16 1.90458 0.00012 0.00100 0.00094 0.00195 1.90653 A17 1.92601 -0.00009 0.00077 -0.00002 0.00075 1.92676 A18 1.88294 -0.00001 -0.00079 0.00045 -0.00034 1.88260 A19 1.96576 -0.00004 0.00070 -0.00118 -0.00048 1.96528 A20 1.88106 -0.00005 -0.00115 0.00013 -0.00102 1.88004 A21 1.90117 0.00006 -0.00065 -0.00026 -0.00091 1.90026 A22 1.95873 0.00012 0.00042 -0.00007 0.00035 1.95909 A23 2.18219 -0.00004 -0.00022 0.00049 0.00027 2.18246 A24 2.14200 -0.00008 -0.00017 -0.00035 -0.00052 2.14148 A25 1.91570 -0.00003 0.00039 -0.00146 -0.00107 1.91463 A26 1.89295 -0.00003 0.00091 -0.00085 0.00006 1.89300 A27 1.83962 0.00007 -0.00046 0.00019 -0.00027 1.83935 A28 1.87879 -0.00000 -0.00003 0.00016 0.00013 1.87892 A29 2.20800 -0.00003 0.00004 -0.00016 -0.00012 2.20788 A30 2.19637 0.00003 -0.00001 0.00001 0.00000 2.19637 A31 1.83676 -0.00003 0.00003 0.00006 0.00009 1.83685 A32 1.85697 0.00003 -0.00011 -0.00020 -0.00031 1.85666 D1 3.13881 0.00003 0.00051 -0.00380 -0.00329 3.13552 D2 -0.00061 0.00003 0.00064 0.00053 0.00118 0.00056 D3 -0.01932 0.00004 0.00157 -0.00246 -0.00089 -0.02021 D4 3.12444 0.00004 0.00170 0.00187 0.00357 3.12802 D5 -0.00087 -0.00002 -0.00014 -0.00077 -0.00091 -0.00177 D6 -3.12691 -0.00002 -0.00111 -0.00203 -0.00314 -3.13005 D7 -0.00253 0.00002 0.00087 -0.00039 0.00048 -0.00205 D8 -3.13601 0.00001 -0.00007 -0.00227 -0.00233 -3.13834 D9 3.13737 0.00001 0.00004 0.00129 0.00133 3.13871 D10 0.00390 0.00001 -0.00090 -0.00058 -0.00148 0.00241 D11 0.00207 0.00000 -0.00045 0.00070 0.00025 0.00232 D12 -3.13775 0.00000 0.00042 -0.00106 -0.00065 -3.13840 D13 0.98908 -0.00008 -0.02922 -0.03193 -0.06115 0.92793 D14 -2.15498 -0.00007 -0.02937 -0.03687 -0.06624 -2.22122 D15 3.11547 -0.00009 -0.03002 -0.03411 -0.06413 3.05134 D16 -0.02860 -0.00008 -0.03017 -0.03905 -0.06922 -0.09782 D17 -1.12655 0.00002 -0.02940 -0.03415 -0.06354 -1.19009 D18 2.01257 0.00003 -0.02954 -0.03909 -0.06863 1.94394 D19 2.90942 0.00004 0.00233 0.00159 0.00392 2.91335 D20 -1.20495 0.00002 0.00442 0.00074 0.00515 -1.19980 D21 0.87024 0.00004 0.00359 0.00068 0.00428 0.87451 D22 0.77612 0.00002 0.00266 0.00355 0.00621 0.78233 D23 2.94493 -0.00001 0.00475 0.00269 0.00744 2.95237 D24 -1.26307 0.00001 0.00392 0.00264 0.00656 -1.25650 D25 -1.22728 0.00001 0.00328 0.00387 0.00715 -1.22013 D26 0.94153 -0.00002 0.00536 0.00301 0.00838 0.94991 D27 3.01672 0.00000 0.00454 0.00296 0.00750 3.02422 D28 0.00182 -0.00002 -0.00089 -0.00009 -0.00098 0.00083 D29 3.13536 -0.00002 0.00004 0.00176 0.00181 3.13717 D30 -3.13794 -0.00003 -0.00079 0.00358 0.00279 -3.13515 D31 -0.00439 -0.00002 0.00014 0.00544 0.00558 0.00119 D32 -1.25180 -0.00006 0.00757 0.00641 0.01398 -1.23782 D33 1.86565 0.00003 0.00909 0.00966 0.01876 1.88441 D34 2.88615 -0.00000 0.00538 0.00656 0.01194 2.89809 D35 -0.27959 0.00009 0.00691 0.00981 0.01672 -0.26287 D36 0.78858 -0.00003 0.00653 0.00752 0.01405 0.80264 D37 -2.37715 0.00006 0.00806 0.01077 0.01883 -2.35832 D38 2.89499 -0.00003 0.00925 0.00928 0.01853 2.91351 D39 -1.38678 0.00002 0.00941 0.00826 0.01767 -1.36910 D40 -1.25500 0.00003 0.01159 0.00966 0.02125 -1.23375 D41 0.74642 0.00008 0.01176 0.00864 0.02039 0.76682 D42 0.83094 -0.00001 0.01015 0.00890 0.01905 0.84999 D43 2.83236 0.00004 0.01032 0.00788 0.01820 2.85056 D44 3.11483 -0.00001 -0.00100 0.00349 0.00249 3.11731 D45 -0.00327 -0.00010 -0.00248 0.00032 -0.00217 -0.00544 Item Value Threshold Converged? Maximum Force 0.000362 0.002500 YES RMS Force 0.000075 0.001667 YES Maximum Displacement 0.145845 0.010000 NO RMS Displacement 0.037021 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140460 0.000000 3 C 2.648664 3.654080 0.000000 4 C 1.377228 2.222851 1.499442 0.000000 5 C 3.284880 4.653987 1.552340 2.553874 0.000000 6 C 4.762891 5.970804 2.515145 3.862363 1.532525 7 N 3.233065 5.095711 2.470604 3.076732 1.455707 8 N 2.181791 1.366624 2.521863 1.386980 3.684128 9 N 1.378401 1.314758 3.755132 2.274114 4.514909 10 O 5.380762 6.153744 3.010228 4.279387 2.400341 11 O 5.554237 6.963624 3.396161 4.777308 2.438894 12 H 1.079865 3.168563 3.075344 2.202062 3.341126 13 H 3.196232 1.082147 4.621536 3.255368 5.651169 14 H 3.471430 3.925426 1.096386 2.132028 2.168305 15 H 3.065048 4.238693 1.099360 2.152375 2.156667 16 H 3.356897 4.475647 2.157042 2.707665 1.095359 17 H 3.947904 5.791406 3.351253 3.903440 2.038688 18 H 3.846779 5.741399 2.805599 3.634602 2.025150 19 H 3.163508 2.128406 2.804505 2.141163 4.025601 20 H 6.297424 7.088445 3.842335 5.188390 3.230781 6 7 8 9 10 6 C 0.000000 7 N 2.486470 0.000000 8 N 4.836077 4.414346 0.000000 9 N 5.977623 4.573717 2.218332 0.000000 10 O 1.356183 3.666653 4.918687 6.422211 0.000000 11 O 1.211395 2.826015 5.860028 6.853101 2.254258 12 H 4.820234 2.810805 3.236733 2.153460 5.661144 13 H 6.912864 6.161003 2.149409 2.138742 6.965181 14 H 2.615377 3.396420 2.600491 4.355037 2.602282 15 H 2.803871 2.649419 3.193677 4.227209 3.512896 16 H 2.137807 2.085826 3.606235 4.398527 2.550601 17 H 2.779716 1.018575 5.180123 5.213050 3.917267 18 H 2.563778 1.020463 4.996664 5.223435 3.884266 19 H 4.926206 4.995169 1.010055 3.185976 4.753854 20 H 1.881314 4.354510 5.824192 7.367434 0.976384 11 12 13 14 15 11 O 0.000000 12 H 5.434236 0.000000 13 H 7.945661 4.187170 0.000000 14 H 3.601963 4.069550 4.738440 0.000000 15 H 3.340270 3.304986 5.209388 1.757218 0.000000 16 H 3.178069 3.521440 5.397838 2.551662 3.047559 17 H 2.988776 3.435534 6.831925 4.175941 3.630800 18 H 2.494717 3.366688 6.817043 3.693229 2.583186 19 H 5.991749 4.193355 2.548055 2.462761 3.479071 20 H 2.287409 6.533552 7.888262 3.392541 4.171911 16 17 18 19 20 16 H 0.000000 17 H 2.306355 0.000000 18 H 2.912718 1.621863 0.000000 19 H 3.932741 5.756045 5.526160 0.000000 20 H 3.465257 4.533590 4.408070 5.599098 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058324 1.007933 0.039416 2 6 0 3.414694 -0.634797 -0.168591 3 6 0 -0.136804 -0.346497 0.641377 4 6 0 1.301645 -0.116003 0.286323 5 6 0 -1.134571 0.332762 -0.334750 6 6 0 -2.541264 -0.222187 -0.085995 7 7 0 -1.072056 1.780671 -0.197873 8 7 0 2.195950 -1.166884 0.146382 9 7 0 3.366263 0.676961 -0.242974 10 8 0 -2.667817 -1.506370 -0.503236 11 8 0 -3.446598 0.387322 0.439691 12 1 0 1.717241 2.032515 0.040915 13 1 0 4.290461 -1.249864 -0.329112 14 1 0 -0.340674 -1.423627 0.658413 15 1 0 -0.355466 0.025220 1.652616 16 1 0 -0.844406 0.060409 -1.355259 17 1 0 -1.558590 2.220559 -0.977153 18 1 0 -1.596535 2.049444 0.635211 19 1 0 1.980034 -2.146720 0.262633 20 1 0 -3.579977 -1.778043 -0.285326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8536387 0.5505154 0.4818926 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0610026810 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755479211 A.U. after 11 cycles Convg = 0.9219D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000244012 RMS 0.000042785 Step number 49 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.02D-01 RLast= 1.73D-01 DXMaxT set to 6.96D-01 Eigenvalues --- 0.00001 0.00042 0.00089 0.00438 0.00844 Eigenvalues --- 0.01648 0.02303 0.02454 0.03237 0.04075 Eigenvalues --- 0.04285 0.04522 0.04714 0.05204 0.05431 Eigenvalues --- 0.05777 0.06408 0.06453 0.09800 0.12568 Eigenvalues --- 0.15128 0.15395 0.15733 0.16011 0.16379 Eigenvalues --- 0.16789 0.17383 0.19783 0.21291 0.22991 Eigenvalues --- 0.23289 0.23774 0.26180 0.27401 0.28295 Eigenvalues --- 0.32003 0.34370 0.34500 0.34698 0.35572 Eigenvalues --- 0.36409 0.43838 0.44111 0.44152 0.44299 Eigenvalues --- 0.45723 0.47682 0.50272 0.52965 0.54174 Eigenvalues --- 0.55068 0.57513 0.70162 1.020801000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.52273 -0.15036 -0.65277 0.21451 0.01499 DIIS coeff's: -0.10125 0.62115 0.12782 -1.18394 0.88709 DIIS coeff's: -0.29996 Cosine: 0.681 > 0.500 Length: 1.882 GDIIS step was calculated using 11 of the last 49 vectors. Iteration 1 RMS(Cart)= 0.03690093 RMS(Int)= 0.00047554 Iteration 2 RMS(Cart)= 0.00069851 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000847 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60258 -0.00004 0.00043 -0.00020 0.00023 2.60282 R2 2.60480 0.00008 0.00009 0.00025 0.00034 2.60514 R3 2.04065 0.00001 -0.00018 0.00002 -0.00016 2.04049 R4 2.58255 0.00009 0.00024 0.00004 0.00028 2.58283 R5 2.48453 -0.00010 -0.00033 -0.00006 -0.00040 2.48413 R6 2.04496 0.00000 0.00003 0.00000 0.00004 2.04500 R7 2.83353 -0.00005 0.00090 -0.00025 0.00065 2.83419 R8 2.93350 0.00001 -0.00166 -0.00017 -0.00183 2.93167 R9 2.07187 0.00004 0.00002 0.00003 0.00004 2.07191 R10 2.07749 0.00002 0.00086 -0.00003 0.00083 2.07832 R11 2.62101 0.00006 -0.00001 0.00011 0.00010 2.62111 R12 2.89605 -0.00018 -0.00030 0.00006 -0.00023 2.89582 R13 2.75089 0.00024 0.00039 0.00035 0.00074 2.75163 R14 2.06993 0.00001 0.00013 0.00008 0.00021 2.07013 R15 2.56281 0.00008 0.00034 0.00008 0.00043 2.56324 R16 2.28920 -0.00001 -0.00005 -0.00006 -0.00010 2.28910 R17 1.92483 0.00002 0.00025 -0.00005 0.00020 1.92503 R18 1.92840 0.00001 -0.00001 0.00001 0.00000 1.92840 R19 1.90873 -0.00001 -0.00003 -0.00000 -0.00003 1.90870 R20 1.84510 0.00001 0.00048 -0.00031 0.00017 1.84527 A1 1.94133 0.00002 -0.00014 -0.00007 -0.00020 1.94113 A2 2.21495 -0.00003 -0.00109 0.00030 -0.00080 2.21415 A3 2.12682 0.00001 0.00125 -0.00022 0.00103 2.12785 A4 1.94835 0.00002 -0.00001 -0.00001 -0.00001 1.94833 A5 2.13484 -0.00001 -0.00022 0.00006 -0.00016 2.13468 A6 2.20000 -0.00001 0.00023 -0.00005 0.00018 2.20017 A7 1.98280 -0.00003 0.00061 0.00002 0.00063 1.98343 A8 1.91037 0.00003 -0.00081 0.00015 -0.00066 1.90970 A9 1.93547 -0.00001 0.00198 -0.00067 0.00130 1.93677 A10 1.89667 0.00001 -0.00165 0.00021 -0.00144 1.89523 A11 1.87823 -0.00002 0.00027 -0.00005 0.00022 1.87844 A12 1.85553 0.00002 -0.00050 0.00037 -0.00012 1.85541 A13 2.33918 -0.00000 0.00155 0.00026 0.00178 2.34096 A14 1.81933 -0.00002 -0.00008 0.00009 0.00000 1.81933 A15 2.12466 0.00002 -0.00143 -0.00035 -0.00181 2.12285 A16 1.90653 0.00001 0.00098 0.00018 0.00116 1.90769 A17 1.92676 0.00002 0.00089 0.00033 0.00121 1.92798 A18 1.88260 -0.00001 -0.00040 -0.00005 -0.00045 1.88215 A19 1.96528 -0.00001 0.00039 -0.00046 -0.00007 1.96521 A20 1.88004 -0.00002 -0.00069 -0.00027 -0.00096 1.87909 A21 1.90026 0.00001 -0.00125 0.00027 -0.00099 1.89928 A22 1.95909 0.00003 0.00029 -0.00032 -0.00003 1.95905 A23 2.18246 -0.00004 -0.00021 0.00034 0.00013 2.18258 A24 2.14148 0.00001 -0.00003 -0.00003 -0.00006 2.14142 A25 1.91463 0.00002 -0.00061 -0.00009 -0.00071 1.91393 A26 1.89300 0.00009 0.00042 0.00063 0.00105 1.89405 A27 1.83935 -0.00002 -0.00092 0.00008 -0.00084 1.83851 A28 1.87892 -0.00002 0.00005 -0.00004 0.00001 1.87893 A29 2.20788 -0.00003 -0.00004 -0.00023 -0.00028 2.20760 A30 2.19637 0.00005 0.00001 0.00028 0.00028 2.19665 A31 1.83685 -0.00001 0.00018 0.00003 0.00020 1.83705 A32 1.85666 0.00002 -0.00012 0.00004 -0.00007 1.85658 D1 3.13552 0.00002 -0.00360 0.00053 -0.00310 3.13242 D2 0.00056 0.00001 0.00131 -0.00014 0.00117 0.00173 D3 -0.02021 0.00003 -0.00178 0.00140 -0.00040 -0.02061 D4 3.12802 0.00003 0.00314 0.00073 0.00388 3.13189 D5 -0.00177 -0.00001 -0.00091 0.00003 -0.00089 -0.00266 D6 -3.13005 -0.00002 -0.00260 -0.00080 -0.00342 -3.13348 D7 -0.00205 0.00001 0.00070 -0.00019 0.00050 -0.00155 D8 -3.13834 0.00000 -0.00192 -0.00107 -0.00301 -3.14135 D9 3.13871 0.00001 0.00099 0.00053 0.00153 3.14024 D10 0.00241 0.00000 -0.00163 -0.00035 -0.00198 0.00043 D11 0.00232 -0.00000 0.00011 0.00010 0.00022 0.00254 D12 -3.13840 -0.00000 -0.00019 -0.00066 -0.00085 -3.13925 D13 0.92793 -0.00005 -0.05666 -0.00368 -0.06033 0.86760 D14 -2.22122 -0.00004 -0.06228 -0.00291 -0.06519 -2.28641 D15 3.05134 -0.00003 -0.05897 -0.00328 -0.06225 2.98909 D16 -0.09782 -0.00003 -0.06459 -0.00252 -0.06711 -0.16492 D17 -1.19009 0.00001 -0.05890 -0.00313 -0.06204 -1.25213 D18 1.94394 0.00001 -0.06452 -0.00237 -0.06690 1.87704 D19 2.91335 0.00002 0.00123 0.00020 0.00143 2.91478 D20 -1.19980 0.00002 0.00299 -0.00003 0.00297 -1.19683 D21 0.87451 0.00005 0.00175 0.00045 0.00219 0.87670 D22 0.78233 -0.00001 0.00306 -0.00015 0.00291 0.78524 D23 2.95237 -0.00000 0.00483 -0.00038 0.00444 2.95682 D24 -1.25650 0.00002 0.00358 0.00009 0.00367 -1.25283 D25 -1.22013 -0.00003 0.00435 -0.00067 0.00367 -1.21646 D26 0.94991 -0.00002 0.00611 -0.00090 0.00521 0.95512 D27 3.02422 0.00000 0.00486 -0.00043 0.00443 3.02865 D28 0.00083 -0.00002 -0.00119 0.00019 -0.00099 -0.00016 D29 3.13717 -0.00001 0.00141 0.00106 0.00249 3.13966 D30 -3.13515 -0.00002 0.00300 -0.00037 0.00259 -3.13256 D31 0.00119 -0.00001 0.00561 0.00050 0.00608 0.00726 D32 -1.23782 0.00002 0.00980 0.00117 0.01097 -1.22685 D33 1.88441 0.00002 0.01237 0.00073 0.01311 1.89752 D34 2.89809 -0.00000 0.00769 0.00094 0.00862 2.90671 D35 -0.26287 -0.00001 0.01026 0.00049 0.01076 -0.25211 D36 0.80264 0.00000 0.00947 0.00106 0.01053 0.81317 D37 -2.35832 -0.00001 0.01205 0.00062 0.01266 -2.34566 D38 2.91351 -0.00000 0.02189 0.00077 0.02266 2.93618 D39 -1.36910 0.00003 0.02069 0.00117 0.02186 -1.34725 D40 -1.23375 0.00002 0.02408 0.00093 0.02500 -1.20875 D41 0.76682 0.00005 0.02288 0.00132 0.02419 0.79101 D42 0.84999 -0.00001 0.02261 0.00049 0.02310 0.87309 D43 2.85056 0.00003 0.02142 0.00088 0.02229 2.87285 D44 3.11731 -0.00002 0.00038 0.00079 0.00117 3.11848 D45 -0.00544 -0.00002 -0.00213 0.00122 -0.00091 -0.00635 Item Value Threshold Converged? Maximum Force 0.000244 0.002500 YES RMS Force 0.000043 0.001667 YES Maximum Displacement 0.141632 0.010000 NO RMS Displacement 0.036913 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140603 0.000000 3 C 2.650093 3.653950 0.000000 4 C 1.377350 2.223021 1.499788 0.000000 5 C 3.266793 4.668152 1.551372 2.553871 0.000000 6 C 4.749613 5.983518 2.515290 3.863130 1.532401 7 N 3.219241 5.105394 2.471149 3.076538 1.456097 8 N 2.181931 1.366773 2.520941 1.387033 3.706136 9 N 1.378580 1.314547 3.755902 2.274206 4.510827 10 O 5.361366 6.168109 3.004543 4.276667 2.400393 11 O 5.548947 6.974696 3.401724 4.781571 2.438813 12 H 1.079778 3.168855 3.076739 2.201669 3.302493 13 H 3.196429 1.082166 4.621030 3.255505 5.671863 14 H 3.469652 3.925821 1.096408 2.131863 2.166399 15 H 3.087355 4.226331 1.099800 2.153944 2.156305 16 H 3.323226 4.503510 2.155937 2.708188 1.095468 17 H 3.939403 5.822742 3.353228 3.913048 2.038629 18 H 3.829897 5.727419 2.796428 3.620280 2.026220 19 H 3.163695 2.128385 2.802992 2.141348 4.059946 20 H 6.281490 7.102044 3.839106 5.187226 3.230864 6 7 8 9 10 6 C 0.000000 7 N 2.486627 0.000000 8 N 4.855323 4.428005 0.000000 9 N 5.974577 4.570856 2.218273 0.000000 10 O 1.356409 3.668013 4.941714 6.415504 0.000000 11 O 1.211341 2.824814 5.875259 6.853956 2.254377 12 H 4.790835 2.776669 3.236649 2.154152 5.623526 13 H 6.932005 6.175236 2.149465 2.138661 6.989071 14 H 2.615615 3.396482 2.602243 4.353719 2.593565 15 H 2.802682 2.652734 3.170037 4.235255 3.503146 16 H 2.137063 2.085533 3.649168 4.390303 2.553612 17 H 2.767912 1.018682 5.214339 5.223892 3.913144 18 H 2.573977 1.020465 4.984191 5.207809 3.892361 19 H 4.958121 5.015797 1.010039 3.185816 4.796353 20 H 1.881526 4.355487 5.845051 7.362315 0.976476 11 12 13 14 15 11 O 0.000000 12 H 5.417622 0.000000 13 H 7.960796 4.187624 0.000000 14 H 3.609258 4.066039 4.739239 0.000000 15 H 3.347498 3.345238 5.189984 1.757507 0.000000 16 H 3.174496 3.452002 5.438856 2.547859 3.047393 17 H 2.964753 3.394372 6.872383 4.175203 3.630990 18 H 2.510719 3.348035 6.803583 3.688042 2.572706 19 H 6.014876 4.193263 2.547827 2.466959 3.440320 20 H 2.287500 6.501123 7.910572 3.388095 4.164509 16 17 18 19 20 16 H 0.000000 17 H 2.312870 0.000000 18 H 2.915221 1.621428 0.000000 19 H 3.999540 5.800616 5.515905 0.000000 20 H 3.466861 4.524641 4.418629 5.637032 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044298 1.004938 -0.003451 2 6 0 3.426603 -0.623212 -0.146769 3 6 0 -0.135549 -0.364835 0.625025 4 6 0 1.301724 -0.121907 0.272044 5 6 0 -1.137619 0.339615 -0.327005 6 6 0 -2.543197 -0.222427 -0.088862 7 7 0 -1.075679 1.783958 -0.153064 8 7 0 2.212827 -1.163180 0.174558 9 7 0 3.359568 0.684395 -0.263834 10 8 0 -2.666972 -1.499448 -0.529023 11 8 0 -3.450654 0.376430 0.445215 12 1 0 1.688078 2.023788 -0.034665 13 1 0 4.312488 -1.230164 -0.280565 14 1 0 -0.337519 -1.442373 0.609822 15 1 0 -0.352541 -0.024379 1.648042 16 1 0 -0.851715 0.094975 -1.355820 17 1 0 -1.585020 2.242106 -0.906978 18 1 0 -1.578255 2.029517 0.700439 19 1 0 2.010032 -2.142193 0.318037 20 1 0 -3.579117 -1.776389 -0.317360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8597515 0.5495705 0.4813008 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0160315955 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755483472 A.U. after 11 cycles Convg = 0.9860D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000100002 RMS 0.000026969 Step number 50 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 5.97D-01 RLast= 1.70D-01 DXMaxT set to 6.96D-01 Eigenvalues --- 0.00001 0.00056 0.00074 0.00453 0.00801 Eigenvalues --- 0.01648 0.02300 0.02457 0.03262 0.04071 Eigenvalues --- 0.04288 0.04516 0.04711 0.05202 0.05433 Eigenvalues --- 0.05772 0.06410 0.06455 0.09834 0.12648 Eigenvalues --- 0.15175 0.15429 0.15740 0.16006 0.16365 Eigenvalues --- 0.16769 0.17435 0.19777 0.21278 0.22991 Eigenvalues --- 0.23380 0.23775 0.26192 0.27373 0.28292 Eigenvalues --- 0.32124 0.34372 0.34579 0.34696 0.35670 Eigenvalues --- 0.36432 0.43852 0.44107 0.44154 0.44320 Eigenvalues --- 0.45739 0.47787 0.50294 0.52965 0.54172 Eigenvalues --- 0.55073 0.57528 0.70250 1.021041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.88194 -0.11953 0.02634 0.05890 0.03906 DIIS coeff's: 0.15313 0.03278 -0.43147 -0.25111 0.46688 DIIS coeff's: -0.33859 0.74345 0.01644 -0.21611 -0.01730 DIIS coeff's: 0.00073 -0.14064 0.09512 Cosine: 0.550 > 0.500 Length: 9.451 GDIIS step was calculated using 18 of the last 50 vectors. Iteration 1 RMS(Cart)= 0.06802986 RMS(Int)= 0.00161071 Iteration 2 RMS(Cart)= 0.00240694 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00001693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001693 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60282 -0.00008 -0.00073 -0.00014 -0.00087 2.60195 R2 2.60514 0.00007 -0.00034 0.00009 -0.00024 2.60490 R3 2.04049 0.00002 0.00054 0.00003 0.00057 2.04105 R4 2.58283 0.00005 0.00025 0.00008 0.00032 2.58315 R5 2.48413 -0.00004 0.00002 -0.00006 -0.00004 2.48410 R6 2.04500 -0.00000 -0.00001 0.00000 -0.00001 2.04499 R7 2.83419 -0.00005 -0.00183 -0.00004 -0.00187 2.83232 R8 2.93167 -0.00001 0.00254 -0.00012 0.00242 2.93408 R9 2.07191 0.00003 0.00031 0.00003 0.00034 2.07225 R10 2.07832 0.00001 -0.00101 0.00006 -0.00096 2.07736 R11 2.62111 0.00002 -0.00000 0.00007 0.00006 2.62117 R12 2.89582 0.00003 -0.00056 -0.00003 -0.00058 2.89524 R13 2.75163 -0.00003 -0.00071 -0.00008 -0.00078 2.75084 R14 2.07013 0.00002 0.00011 0.00003 0.00015 2.07028 R15 2.56324 -0.00006 0.00030 -0.00013 0.00016 2.56340 R16 2.28910 -0.00002 -0.00002 0.00002 0.00000 2.28911 R17 1.92503 -0.00001 -0.00009 -0.00003 -0.00012 1.92491 R18 1.92840 -0.00002 -0.00007 -0.00000 -0.00008 1.92832 R19 1.90870 -0.00000 0.00004 -0.00001 0.00003 1.90873 R20 1.84527 -0.00010 -0.00005 -0.00007 -0.00012 1.84515 A1 1.94113 0.00002 0.00061 0.00004 0.00064 1.94176 A2 2.21415 0.00002 0.00083 0.00016 0.00100 2.21515 A3 2.12785 -0.00004 -0.00143 -0.00020 -0.00163 2.12622 A4 1.94833 0.00003 0.00025 0.00004 0.00028 1.94862 A5 2.13468 -0.00001 -0.00001 -0.00003 -0.00004 2.13464 A6 2.20017 -0.00002 -0.00024 -0.00000 -0.00024 2.19993 A7 1.98343 -0.00003 0.00038 -0.00014 0.00026 1.98369 A8 1.90970 0.00005 0.00249 0.00024 0.00273 1.91244 A9 1.93677 -0.00005 -0.00487 -0.00018 -0.00505 1.93172 A10 1.89523 -0.00003 0.00086 -0.00013 0.00075 1.89598 A11 1.87844 0.00005 0.00035 0.00012 0.00050 1.87894 A12 1.85541 0.00000 0.00082 0.00010 0.00091 1.85632 A13 2.34096 -0.00002 -0.00271 0.00001 -0.00266 2.33830 A14 1.81933 0.00002 -0.00002 0.00002 0.00001 1.81934 A15 2.12285 0.00000 0.00268 -0.00003 0.00269 2.12554 A16 1.90769 -0.00000 -0.00084 -0.00017 -0.00102 1.90667 A17 1.92798 0.00003 -0.00016 0.00005 -0.00011 1.92786 A18 1.88215 -0.00000 0.00053 -0.00005 0.00048 1.88263 A19 1.96521 -0.00000 0.00099 -0.00010 0.00089 1.96610 A20 1.87909 0.00000 -0.00042 0.00006 -0.00036 1.87873 A21 1.89928 -0.00002 -0.00011 0.00022 0.00012 1.89939 A22 1.95905 0.00004 -0.00013 0.00011 -0.00002 1.95904 A23 2.18258 -0.00002 0.00019 -0.00019 -0.00000 2.18258 A24 2.14142 -0.00001 -0.00008 0.00008 -0.00000 2.14141 A25 1.91393 -0.00001 0.00066 -0.00012 0.00054 1.91447 A26 1.89405 0.00001 -0.00003 -0.00012 -0.00015 1.89390 A27 1.83851 0.00001 0.00029 0.00009 0.00038 1.83889 A28 1.87893 -0.00003 -0.00034 -0.00006 -0.00040 1.87853 A29 2.20760 -0.00000 -0.00018 -0.00005 -0.00020 2.20741 A30 2.19665 0.00003 0.00044 0.00011 0.00058 2.19723 A31 1.83705 -0.00003 -0.00049 -0.00004 -0.00053 1.83653 A32 1.85658 0.00000 0.00000 -0.00005 -0.00004 1.85654 D1 3.13242 0.00002 0.00438 0.00059 0.00504 3.13746 D2 0.00173 0.00001 -0.00104 -0.00005 -0.00109 0.00065 D3 -0.02061 0.00004 0.00481 0.00110 0.00595 -0.01466 D4 3.13189 0.00003 -0.00061 0.00045 -0.00018 3.13171 D5 -0.00266 0.00000 0.00085 0.00009 0.00094 -0.00172 D6 -3.13348 -0.00003 0.00043 -0.00039 0.00007 -3.13340 D7 -0.00155 0.00001 -0.00034 0.00007 -0.00026 -0.00181 D8 -3.14135 0.00000 0.00448 0.00005 0.00456 -3.13679 D9 3.14024 0.00001 -0.00129 0.00020 -0.00109 3.13914 D10 0.00043 -0.00000 0.00353 0.00018 0.00373 0.00416 D11 0.00254 -0.00001 -0.00030 -0.00009 -0.00040 0.00214 D12 -3.13925 -0.00000 0.00069 -0.00024 0.00047 -3.13878 D13 0.86760 0.00002 0.11250 -0.00066 0.11184 0.97944 D14 -2.28641 0.00002 0.11874 0.00007 0.11881 -2.16761 D15 2.98909 -0.00000 0.11574 -0.00074 0.11499 3.10407 D16 -0.16492 0.00001 0.12197 -0.00001 0.12195 -0.04297 D17 -1.25213 0.00000 0.11534 -0.00058 0.11477 -1.13736 D18 1.87704 0.00001 0.12157 0.00015 0.12174 1.99878 D19 2.91478 0.00003 0.00080 0.00016 0.00096 2.91573 D20 -1.19683 0.00005 0.00136 -0.00005 0.00130 -1.19553 D21 0.87670 0.00004 0.00145 0.00021 0.00166 0.87837 D22 0.78524 0.00000 -0.00331 0.00004 -0.00327 0.78197 D23 2.95682 0.00002 -0.00275 -0.00018 -0.00293 2.95389 D24 -1.25283 0.00001 -0.00266 0.00009 -0.00256 -1.25539 D25 -1.21646 -0.00001 -0.00490 -0.00007 -0.00497 -1.22143 D26 0.95512 0.00000 -0.00434 -0.00029 -0.00462 0.95049 D27 3.02865 -0.00001 -0.00424 -0.00002 -0.00426 3.02439 D28 -0.00016 -0.00001 0.00082 -0.00001 0.00080 0.00064 D29 3.13966 -0.00000 -0.00398 0.00001 -0.00398 3.13568 D30 -3.13256 -0.00002 -0.00387 -0.00055 -0.00435 -3.13690 D31 0.00726 -0.00001 -0.00867 -0.00053 -0.00913 -0.00187 D32 -1.22685 0.00001 -0.00806 -0.00030 -0.00835 -1.23520 D33 1.89752 0.00002 -0.00908 -0.00044 -0.00952 1.88800 D34 2.90671 -0.00003 -0.00791 -0.00016 -0.00808 2.89863 D35 -0.25211 -0.00002 -0.00894 -0.00031 -0.00925 -0.26136 D36 0.81317 0.00000 -0.00811 -0.00042 -0.00853 0.80464 D37 -2.34566 0.00001 -0.00913 -0.00056 -0.00969 -2.35535 D38 2.93618 0.00000 -0.00863 0.00041 -0.00821 2.92796 D39 -1.34725 0.00001 -0.00794 0.00039 -0.00755 -1.35480 D40 -1.20875 0.00001 -0.00914 0.00016 -0.00898 -1.21773 D41 0.79101 0.00002 -0.00846 0.00013 -0.00832 0.78269 D42 0.87309 -0.00000 -0.00911 0.00031 -0.00880 0.86429 D43 2.87285 0.00001 -0.00842 0.00029 -0.00814 2.86471 D44 3.11848 0.00002 -0.00169 -0.00015 -0.00184 3.11664 D45 -0.00635 0.00001 -0.00069 -0.00001 -0.00071 -0.00706 Item Value Threshold Converged? Maximum Force 0.000100 0.002500 YES RMS Force 0.000027 0.001667 YES Maximum Displacement 0.276952 0.010000 NO RMS Displacement 0.068117 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140053 0.000000 3 C 2.647269 3.653860 0.000000 4 C 1.376892 2.222860 1.498800 0.000000 5 C 3.302476 4.642821 1.552651 2.554346 0.000000 6 C 4.775267 5.961783 2.515179 3.862409 1.532092 7 N 3.245840 5.084829 2.471782 3.076221 1.455683 8 N 2.181601 1.366944 2.521981 1.387064 3.665215 9 N 1.378451 1.314528 3.754417 2.274215 4.520511 10 O 5.396934 6.142194 3.008825 4.279280 2.400187 11 O 5.561340 6.958222 3.397662 4.777805 2.438532 12 H 1.080079 3.168237 3.073920 2.202047 3.378387 13 H 3.195876 1.082161 4.621513 3.255370 5.633905 14 H 3.472814 3.927034 1.096587 2.133120 2.168210 15 H 3.044077 4.246049 1.099293 2.149074 2.157428 16 H 3.391761 4.456374 2.157472 2.710201 1.095546 17 H 3.979460 5.784422 3.353497 3.909801 2.038588 18 H 3.835178 5.726923 2.800455 3.624157 2.025724 19 H 3.163464 2.128455 2.805932 2.141699 3.995725 20 H 6.310862 7.078604 3.841085 5.188133 3.230530 6 7 8 9 10 6 C 0.000000 7 N 2.486762 0.000000 8 N 4.820964 4.400005 0.000000 9 N 5.981992 4.575450 2.218614 0.000000 10 O 1.356495 3.667104 4.897645 6.429085 0.000000 11 O 1.211342 2.826518 5.851874 6.855340 2.254454 12 H 4.847016 2.844956 3.236830 2.153333 5.694303 13 H 6.898290 6.145317 2.149590 2.138509 6.945646 14 H 2.614848 3.397246 2.601316 4.356991 2.599495 15 H 2.805225 2.651758 3.210344 4.217963 3.512396 16 H 2.136582 2.085318 3.571701 4.412125 2.549872 17 H 2.772731 1.018620 5.164608 5.229140 3.913154 18 H 2.571135 1.020424 4.984148 5.209584 3.890655 19 H 4.900888 4.974711 1.010058 3.186076 4.715692 20 H 1.881524 4.355062 5.806643 7.373306 0.976412 11 12 13 14 15 11 O 0.000000 12 H 5.450200 0.000000 13 H 7.936829 4.186850 0.000000 14 H 3.603090 4.071478 4.739927 0.000000 15 H 3.344001 3.267577 5.222593 1.757842 0.000000 16 H 3.176319 3.589912 5.366373 2.551157 3.048295 17 H 2.976736 3.501396 6.816511 4.176532 3.631467 18 H 2.505961 3.357488 6.801754 3.690337 2.577103 19 H 5.978588 4.193684 2.547804 2.463524 3.509431 20 H 2.287528 6.561712 7.871379 3.390040 4.171632 16 17 18 19 20 16 H 0.000000 17 H 2.310170 0.000000 18 H 2.914186 1.621583 0.000000 19 H 3.875515 5.727364 5.515146 0.000000 20 H 3.464358 4.527356 4.416141 5.567327 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070678 1.009291 0.078876 2 6 0 3.405349 -0.642101 -0.188303 3 6 0 -0.137463 -0.334165 0.650955 4 6 0 1.301659 -0.111996 0.296034 5 6 0 -1.132882 0.325825 -0.341154 6 6 0 -2.540595 -0.220846 -0.082693 7 7 0 -1.067223 1.776387 -0.238329 8 7 0 2.181913 -1.169116 0.118283 9 7 0 3.372811 0.671592 -0.222016 10 8 0 -2.668030 -1.514756 -0.469519 11 8 0 -3.446606 0.402515 0.425161 12 1 0 1.743322 2.037861 0.116980 13 1 0 4.272375 -1.262580 -0.373626 14 1 0 -0.344151 -1.410365 0.690682 15 1 0 -0.355345 0.060184 1.653681 16 1 0 -0.842721 0.029777 -1.355246 17 1 0 -1.564150 2.198777 -1.020785 18 1 0 -1.579812 2.065642 0.595248 19 1 0 1.955537 -2.149486 0.206862 20 1 0 -3.580958 -1.779964 -0.246791 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8520319 0.5511336 0.4821082 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0813512975 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755460983 A.U. after 12 cycles Convg = 0.9016D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000276078 RMS 0.000087187 Step number 51 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-9.61D-01 RLast= 2.90D-01 DXMaxT set to 3.48D-01 Eigenvalues --- 0.00000 0.00075 0.00183 0.00276 0.01232 Eigenvalues --- 0.01687 0.02126 0.02448 0.03351 0.04065 Eigenvalues --- 0.04289 0.04566 0.04895 0.05216 0.05459 Eigenvalues --- 0.05740 0.06351 0.06511 0.09690 0.11441 Eigenvalues --- 0.15043 0.15466 0.15783 0.15949 0.16313 Eigenvalues --- 0.16709 0.17652 0.19740 0.21250 0.23011 Eigenvalues --- 0.23753 0.24111 0.26232 0.27756 0.28565 Eigenvalues --- 0.32636 0.34335 0.34493 0.34704 0.35760 Eigenvalues --- 0.36404 0.43876 0.44082 0.44169 0.44326 Eigenvalues --- 0.45725 0.48720 0.50134 0.52615 0.53991 Eigenvalues --- 0.54985 0.57861 0.70268 1.022151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.11604 0.74430 0.21793 -0.04573 -0.02919 DIIS coeff's: 0.01455 -0.16342 0.01956 0.28769 -0.08110 DIIS coeff's: -0.08063 Cosine: 0.710 > 0.500 Length: 1.441 GDIIS step was calculated using 11 of the last 51 vectors. Iteration 1 RMS(Cart)= 0.05550301 RMS(Int)= 0.00107420 Iteration 2 RMS(Cart)= 0.00159591 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60195 0.00009 0.00078 -0.00016 0.00062 2.60257 R2 2.60490 -0.00006 0.00012 0.00016 0.00028 2.60517 R3 2.04105 -0.00009 -0.00046 0.00001 -0.00045 2.04060 R4 2.58315 -0.00019 -0.00028 0.00003 -0.00025 2.58290 R5 2.48410 0.00018 0.00005 -0.00002 0.00003 2.48412 R6 2.04499 -0.00000 -0.00000 0.00001 0.00001 2.04499 R7 2.83232 0.00020 0.00154 -0.00006 0.00148 2.83380 R8 2.93408 0.00004 -0.00192 -0.00003 -0.00195 2.93213 R9 2.07225 -0.00019 -0.00030 -0.00001 -0.00031 2.07194 R10 2.07736 -0.00006 0.00079 0.00000 0.00079 2.07816 R11 2.62117 0.00009 -0.00007 0.00007 0.00000 2.62117 R12 2.89524 0.00004 0.00031 0.00020 0.00051 2.89575 R13 2.75084 -0.00003 0.00061 -0.00006 0.00055 2.75139 R14 2.07028 -0.00003 -0.00011 0.00003 -0.00008 2.07020 R15 2.56340 -0.00001 -0.00003 -0.00013 -0.00016 2.56324 R16 2.28911 0.00003 0.00001 -0.00000 0.00001 2.28911 R17 1.92491 -0.00003 0.00008 -0.00004 0.00004 1.92495 R18 1.92832 0.00003 0.00005 -0.00004 0.00001 1.92834 R19 1.90873 -0.00002 -0.00003 -0.00000 -0.00003 1.90870 R20 1.84515 -0.00002 0.00013 -0.00014 -0.00001 1.84514 A1 1.94176 -0.00006 -0.00049 -0.00002 -0.00051 1.94125 A2 2.21515 0.00005 -0.00092 0.00026 -0.00067 2.21448 A3 2.12622 0.00001 0.00140 -0.00023 0.00117 2.12739 A4 1.94862 -0.00004 -0.00024 0.00007 -0.00017 1.94845 A5 2.13464 0.00002 0.00005 -0.00003 0.00002 2.13466 A6 2.19993 0.00002 0.00019 -0.00003 0.00015 2.20008 A7 1.98369 -0.00014 -0.00030 -0.00008 -0.00039 1.98330 A8 1.91244 -0.00012 -0.00215 0.00012 -0.00203 1.91041 A9 1.93172 0.00028 0.00425 -0.00025 0.00399 1.93571 A10 1.89598 0.00022 -0.00073 0.00012 -0.00061 1.89537 A11 1.87894 -0.00018 -0.00043 0.00006 -0.00037 1.87857 A12 1.85632 -0.00005 -0.00071 0.00006 -0.00066 1.85566 A13 2.33830 -0.00009 0.00211 -0.00001 0.00209 2.34039 A14 1.81934 -0.00001 -0.00005 0.00009 0.00004 1.81938 A15 2.12554 0.00010 -0.00208 -0.00008 -0.00216 2.12338 A16 1.90667 0.00014 0.00103 0.00002 0.00105 1.90772 A17 1.92786 -0.00024 0.00007 0.00010 0.00016 1.92802 A18 1.88263 -0.00001 -0.00043 -0.00001 -0.00044 1.88219 A19 1.96610 0.00004 -0.00073 -0.00004 -0.00076 1.96533 A20 1.87873 -0.00004 0.00016 -0.00001 0.00014 1.87887 A21 1.89939 0.00011 -0.00009 -0.00006 -0.00016 1.89924 A22 1.95904 -0.00003 0.00008 -0.00003 0.00005 1.95909 A23 2.18258 0.00008 0.00006 -0.00003 0.00003 2.18261 A24 2.14141 -0.00004 -0.00011 0.00005 -0.00006 2.14135 A25 1.91447 0.00005 -0.00045 0.00000 -0.00045 1.91402 A26 1.89390 -0.00010 0.00013 -0.00004 0.00010 1.89400 A27 1.83889 0.00002 -0.00021 0.00002 -0.00019 1.83870 A28 1.87853 0.00005 0.00035 -0.00009 0.00026 1.87879 A29 2.20741 0.00001 0.00017 -0.00006 0.00011 2.20752 A30 2.19723 -0.00006 -0.00051 0.00015 -0.00036 2.19687 A31 1.83653 0.00005 0.00042 -0.00005 0.00038 1.83690 A32 1.85654 0.00002 -0.00001 -0.00001 -0.00002 1.85652 D1 3.13746 0.00000 -0.00396 0.00063 -0.00332 3.13413 D2 0.00065 -0.00005 0.00086 -0.00008 0.00078 0.00142 D3 -0.01466 -0.00011 -0.00472 0.00092 -0.00380 -0.01846 D4 3.13171 -0.00016 0.00010 0.00020 0.00030 3.13201 D5 -0.00172 0.00004 -0.00073 0.00009 -0.00064 -0.00236 D6 -3.13340 0.00015 0.00000 -0.00018 -0.00018 -3.13358 D7 -0.00181 -0.00002 0.00023 0.00001 0.00024 -0.00157 D8 -3.13679 -0.00000 -0.00353 -0.00025 -0.00377 -3.14056 D9 3.13914 -0.00002 0.00078 0.00019 0.00096 3.14010 D10 0.00416 -0.00000 -0.00298 -0.00007 -0.00305 0.00111 D11 0.00214 -0.00002 0.00030 -0.00006 0.00024 0.00237 D12 -3.13878 -0.00001 -0.00027 -0.00024 -0.00052 -3.13930 D13 0.97944 -0.00018 -0.09099 -0.00176 -0.09274 0.88669 D14 -2.16761 -0.00012 -0.09647 -0.00094 -0.09741 -2.26501 D15 3.10407 -0.00008 -0.09371 -0.00158 -0.09528 3.00879 D16 -0.04297 -0.00002 -0.09918 -0.00076 -0.09995 -0.14292 D17 -1.13736 -0.00004 -0.09337 -0.00158 -0.09496 -1.23232 D18 1.99878 0.00002 -0.09885 -0.00077 -0.09962 1.89916 D19 2.91573 -0.00009 0.00009 0.00082 0.00090 2.91664 D20 -1.19553 -0.00011 -0.00008 0.00085 0.00077 -1.19476 D21 0.87837 -0.00012 -0.00041 0.00082 0.00041 0.87878 D22 0.78197 -0.00000 0.00357 0.00064 0.00421 0.78618 D23 2.95389 -0.00002 0.00341 0.00067 0.00408 2.95797 D24 -1.25539 -0.00003 0.00307 0.00064 0.00372 -1.25168 D25 -1.22143 0.00004 0.00500 0.00048 0.00548 -1.21595 D26 0.95049 0.00002 0.00484 0.00051 0.00535 0.95584 D27 3.02439 0.00001 0.00450 0.00049 0.00498 3.02938 D28 0.00064 0.00004 -0.00065 0.00005 -0.00060 0.00004 D29 3.13568 0.00003 0.00308 0.00030 0.00338 3.13906 D30 -3.13690 -0.00000 0.00340 -0.00056 0.00284 -3.13406 D31 -0.00187 -0.00002 0.00713 -0.00031 0.00683 0.00496 D32 -1.23520 -0.00006 0.00765 0.00062 0.00827 -1.22693 D33 1.88800 -0.00009 0.00911 0.00033 0.00944 1.89744 D34 2.89863 0.00012 0.00732 0.00051 0.00782 2.90646 D35 -0.26136 0.00009 0.00878 0.00021 0.00899 -0.25236 D36 0.80464 -0.00001 0.00778 0.00062 0.00839 0.81303 D37 -2.35535 -0.00004 0.00924 0.00032 0.00956 -2.34579 D38 2.92796 -0.00008 0.00608 -0.00046 0.00561 2.93358 D39 -1.35480 -0.00008 0.00566 -0.00046 0.00520 -1.34960 D40 -1.21773 -0.00005 0.00694 -0.00039 0.00655 -1.21119 D41 0.78269 -0.00005 0.00652 -0.00039 0.00614 0.78882 D42 0.86429 -0.00000 0.00662 -0.00047 0.00615 0.87044 D43 2.86471 -0.00000 0.00620 -0.00047 0.00573 2.87045 D44 3.11664 -0.00000 0.00162 0.00033 0.00196 3.11859 D45 -0.00706 0.00003 0.00019 0.00062 0.00082 -0.00624 Item Value Threshold Converged? Maximum Force 0.000276 0.002500 YES RMS Force 0.000087 0.001667 YES Maximum Displacement 0.226956 0.010000 NO RMS Displacement 0.055548 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140492 0.000000 3 C 2.649468 3.653910 0.000000 4 C 1.377220 2.222963 1.499583 0.000000 5 C 3.272310 4.663333 1.551619 2.553804 0.000000 6 C 4.753564 5.980050 2.515490 3.863244 1.532362 7 N 3.221174 5.100201 2.471298 3.075307 1.455975 8 N 2.181893 1.366811 2.521161 1.387064 3.699000 9 N 1.378597 1.314542 3.755603 2.274211 4.511852 10 O 5.367996 6.164439 3.004776 4.277613 2.400388 11 O 5.550049 6.972223 3.401896 4.781217 2.438799 12 H 1.079841 3.168700 3.076215 2.201783 3.315082 13 H 3.196315 1.082165 4.621117 3.255457 5.664880 14 H 3.470496 3.925960 1.096421 2.132206 2.166729 15 H 3.079526 4.230092 1.099712 2.152940 2.156551 16 H 3.335799 4.495166 2.156209 2.709044 1.095505 17 H 3.943295 5.813723 3.353178 3.911039 2.038553 18 H 3.828118 5.726383 2.797647 3.620144 2.026052 19 H 3.163689 2.128377 2.803687 2.141497 4.049148 20 H 6.286899 7.099079 3.839271 5.187994 3.230757 6 7 8 9 10 6 C 0.000000 7 N 2.486596 0.000000 8 N 4.850101 4.422403 0.000000 9 N 5.975631 4.569174 2.218385 0.000000 10 O 1.356408 3.667933 4.934831 6.418608 0.000000 11 O 1.211345 2.824930 5.872362 6.853534 2.254341 12 H 4.799748 2.785081 3.236740 2.153952 5.636314 13 H 6.926631 6.168548 2.149485 2.138607 6.982480 14 H 2.616378 3.396744 2.601818 4.354511 2.594276 15 H 2.802710 2.653338 3.177482 4.232288 3.503049 16 H 2.136895 2.085426 3.635700 4.394308 2.553371 17 H 2.769071 1.018642 5.204446 5.221563 3.913811 18 H 2.573099 1.020432 4.984237 5.205885 3.891653 19 H 4.949551 5.008686 1.010042 3.185893 4.783314 20 H 1.881432 4.355334 5.839552 7.364963 0.976405 11 12 13 14 15 11 O 0.000000 12 H 5.421340 0.000000 13 H 7.957337 4.187422 0.000000 14 H 3.610129 4.067573 4.739200 0.000000 15 H 3.347560 3.331278 5.196170 1.757613 0.000000 16 H 3.174398 3.477478 5.425908 2.547781 3.047646 17 H 2.966860 3.409417 6.860341 4.175390 3.631817 18 H 2.509482 3.345455 6.802604 3.689368 2.574788 19 H 6.010760 4.193432 2.547774 2.465878 3.453140 20 H 2.287362 6.511741 7.905120 3.388898 4.164337 16 17 18 19 20 16 H 0.000000 17 H 2.311923 0.000000 18 H 2.914868 1.621488 0.000000 19 H 3.977961 5.787457 5.516840 0.000000 20 H 3.466519 4.525594 4.417636 5.626551 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048229 1.006009 0.012505 2 6 0 3.423014 -0.626062 -0.154873 3 6 0 -0.135894 -0.361032 0.629341 4 6 0 1.301712 -0.120761 0.276767 5 6 0 -1.136541 0.336535 -0.329630 6 6 0 -2.542970 -0.221673 -0.087773 7 7 0 -1.072807 1.782145 -0.168342 8 7 0 2.207905 -1.164777 0.163668 9 7 0 3.361371 0.683154 -0.255739 10 8 0 -2.668078 -1.502242 -0.517114 11 8 0 -3.450091 0.382832 0.440490 12 1 0 1.696698 2.026876 -0.005168 13 1 0 4.305873 -1.235100 -0.298790 14 1 0 -0.338438 -1.438561 0.622618 15 1 0 -0.353460 -0.012031 1.649258 16 1 0 -0.850322 0.082536 -1.356126 17 1 0 -1.578913 2.234455 -0.927884 18 1 0 -1.577533 2.036007 0.681414 19 1 0 2.001580 -2.144571 0.296396 20 1 0 -3.580713 -1.776081 -0.303859 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8593584 0.5498985 0.4814124 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0426097414 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755484242 A.U. after 12 cycles Convg = 0.6953D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000044390 RMS 0.000012038 Step number 52 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.11D+00 RLast= 2.39D-01 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00001 0.00075 0.00165 0.00229 0.00928 Eigenvalues --- 0.01654 0.02246 0.02447 0.03370 0.04073 Eigenvalues --- 0.04297 0.04554 0.04825 0.05263 0.05511 Eigenvalues --- 0.05747 0.06377 0.06505 0.09522 0.11054 Eigenvalues --- 0.14898 0.15463 0.15774 0.15909 0.16311 Eigenvalues --- 0.16718 0.17512 0.19778 0.21242 0.22878 Eigenvalues --- 0.23417 0.23896 0.26083 0.27758 0.28434 Eigenvalues --- 0.32782 0.34347 0.34587 0.34776 0.35924 Eigenvalues --- 0.36418 0.43838 0.44084 0.44166 0.44348 Eigenvalues --- 0.45729 0.48554 0.50145 0.52602 0.53988 Eigenvalues --- 0.55005 0.57985 0.70015 1.021511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.169 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.95225 -0.01189 0.19350 -0.10572 -0.06306 DIIS coeff's: 0.01361 -0.00189 0.12094 -0.01666 -0.23959 DIIS coeff's: 0.15852 Cosine: 0.831 > 0.500 Length: 1.567 GDIIS step was calculated using 11 of the last 52 vectors. Iteration 1 RMS(Cart)= 0.00645059 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60257 0.00000 0.00004 -0.00000 0.00003 2.60260 R2 2.60517 0.00004 0.00010 0.00006 0.00016 2.60533 R3 2.04060 -0.00002 -0.00004 -0.00003 -0.00007 2.04054 R4 2.58290 -0.00000 0.00002 0.00000 0.00002 2.58292 R5 2.48412 -0.00001 -0.00005 -0.00002 -0.00007 2.48405 R6 2.04499 -0.00000 0.00001 -0.00001 0.00001 2.04500 R7 2.83380 0.00004 0.00016 0.00011 0.00027 2.83407 R8 2.93213 -0.00001 -0.00035 -0.00005 -0.00040 2.93173 R9 2.07194 -0.00001 -0.00001 -0.00001 -0.00002 2.07192 R10 2.07816 0.00000 0.00013 0.00002 0.00015 2.07831 R11 2.62117 0.00002 0.00000 0.00003 0.00003 2.62120 R12 2.89575 0.00002 0.00013 0.00009 0.00022 2.89597 R13 2.75139 0.00000 0.00009 -0.00007 0.00002 2.75142 R14 2.07020 -0.00000 0.00002 0.00001 0.00003 2.07023 R15 2.56324 -0.00004 -0.00002 -0.00007 -0.00009 2.56315 R16 2.28911 -0.00002 -0.00001 -0.00001 -0.00002 2.28909 R17 1.92495 0.00000 0.00003 0.00001 0.00003 1.92499 R18 1.92834 0.00001 0.00000 0.00001 0.00001 1.92835 R19 1.90870 -0.00001 -0.00000 -0.00002 -0.00002 1.90869 R20 1.84514 -0.00003 0.00001 -0.00005 -0.00003 1.84511 A1 1.94125 -0.00001 -0.00006 0.00001 -0.00005 1.94121 A2 2.21448 0.00001 -0.00008 0.00010 0.00002 2.21450 A3 2.12739 -0.00001 0.00014 -0.00011 0.00003 2.12742 A4 1.94845 -0.00000 -0.00000 0.00001 0.00000 1.94845 A5 2.13466 -0.00000 -0.00002 -0.00000 -0.00003 2.13463 A6 2.20008 0.00000 0.00003 -0.00000 0.00003 2.20011 A7 1.98330 0.00001 0.00014 0.00007 0.00021 1.98352 A8 1.91041 -0.00002 -0.00023 -0.00005 -0.00028 1.91013 A9 1.93571 0.00002 0.00027 0.00018 0.00045 1.93616 A10 1.89537 0.00001 -0.00022 -0.00011 -0.00033 1.89504 A11 1.87857 -0.00002 0.00009 0.00004 0.00013 1.87870 A12 1.85566 -0.00000 -0.00007 -0.00015 -0.00022 1.85544 A13 2.34039 0.00002 0.00033 0.00008 0.00041 2.34081 A14 1.81938 -0.00001 0.00002 -0.00003 -0.00001 1.81937 A15 2.12338 -0.00002 -0.00036 -0.00005 -0.00041 2.12297 A16 1.90772 -0.00000 0.00009 0.00003 0.00012 1.90784 A17 1.92802 0.00000 0.00015 0.00012 0.00027 1.92829 A18 1.88219 -0.00001 0.00000 -0.00008 -0.00008 1.88211 A19 1.96533 -0.00000 -0.00009 0.00003 -0.00006 1.96527 A20 1.87887 -0.00000 -0.00003 -0.00004 -0.00007 1.87880 A21 1.89924 0.00001 -0.00013 -0.00007 -0.00020 1.89904 A22 1.95909 0.00001 -0.00001 0.00010 0.00008 1.95917 A23 2.18261 -0.00001 -0.00001 -0.00009 -0.00010 2.18251 A24 2.14135 -0.00000 0.00002 -0.00001 0.00002 2.14137 A25 1.91402 0.00001 -0.00014 0.00005 -0.00009 1.91393 A26 1.89400 0.00001 0.00005 0.00009 0.00014 1.89414 A27 1.83870 -0.00000 -0.00013 -0.00002 -0.00016 1.83854 A28 1.87879 0.00001 0.00001 0.00002 0.00003 1.87882 A29 2.20752 -0.00001 -0.00003 0.00001 -0.00002 2.20750 A30 2.19687 -0.00001 0.00002 -0.00003 -0.00001 2.19686 A31 1.83690 0.00000 0.00003 -0.00001 0.00002 1.83692 A32 1.85652 0.00002 0.00001 0.00007 0.00008 1.85661 D1 3.13413 -0.00000 -0.00083 0.00013 -0.00070 3.13343 D2 0.00142 -0.00001 0.00020 -0.00006 0.00014 0.00156 D3 -0.01846 -0.00001 -0.00051 0.00009 -0.00042 -0.01888 D4 3.13201 -0.00001 0.00052 -0.00010 0.00042 3.13243 D5 -0.00236 0.00001 -0.00018 0.00010 -0.00008 -0.00244 D6 -3.13358 0.00001 -0.00048 0.00013 -0.00035 -3.13393 D7 -0.00157 0.00000 0.00002 0.00007 0.00009 -0.00148 D8 -3.14056 0.00000 -0.00059 0.00000 -0.00059 -3.14115 D9 3.14010 -0.00000 0.00030 -0.00003 0.00027 3.14037 D10 0.00111 -0.00000 -0.00031 -0.00009 -0.00041 0.00070 D11 0.00237 -0.00000 0.00010 -0.00010 -0.00001 0.00237 D12 -3.13930 -0.00000 -0.00019 -0.00000 -0.00019 -3.13949 D13 0.88669 -0.00001 -0.00984 -0.00045 -0.01029 0.87640 D14 -2.26501 -0.00001 -0.01101 -0.00024 -0.01124 -2.27626 D15 3.00879 -0.00001 -0.01018 -0.00059 -0.01077 2.99802 D16 -0.14292 -0.00000 -0.01135 -0.00037 -0.01172 -0.15464 D17 -1.23232 -0.00001 -0.01025 -0.00070 -0.01095 -1.24326 D18 1.89916 -0.00000 -0.01142 -0.00048 -0.01190 1.88726 D19 2.91664 -0.00002 -0.00011 0.00009 -0.00003 2.91661 D20 -1.19476 -0.00002 -0.00005 0.00022 0.00017 -1.19459 D21 0.87878 -0.00001 -0.00012 0.00016 0.00004 0.87882 D22 0.78618 -0.00001 0.00024 0.00019 0.00043 0.78661 D23 2.95797 -0.00001 0.00030 0.00032 0.00062 2.95859 D24 -1.25168 -0.00000 0.00023 0.00026 0.00049 -1.25119 D25 -1.21595 0.00001 0.00039 0.00040 0.00079 -1.21516 D26 0.95584 0.00000 0.00045 0.00053 0.00098 0.95682 D27 3.02938 0.00001 0.00038 0.00047 0.00085 3.03023 D28 0.00004 0.00000 -0.00013 -0.00000 -0.00013 -0.00009 D29 3.13906 0.00000 0.00047 0.00006 0.00054 3.13959 D30 -3.13406 -0.00000 0.00073 -0.00016 0.00057 -3.13349 D31 0.00496 -0.00000 0.00134 -0.00010 0.00124 0.00620 D32 -1.22693 0.00000 0.00133 -0.00007 0.00126 -1.22567 D33 1.89744 0.00000 0.00160 0.00002 0.00162 1.89906 D34 2.90646 0.00000 0.00113 -0.00026 0.00086 2.90732 D35 -0.25236 -0.00000 0.00140 -0.00017 0.00123 -0.25113 D36 0.81303 -0.00000 0.00136 -0.00017 0.00119 0.81422 D37 -2.34579 -0.00001 0.00163 -0.00008 0.00156 -2.34423 D38 2.93358 -0.00000 0.00347 0.00027 0.00373 2.93731 D39 -1.34960 0.00000 0.00326 0.00032 0.00357 -1.34603 D40 -1.21119 -0.00000 0.00364 0.00041 0.00405 -1.20714 D41 0.78882 0.00000 0.00343 0.00046 0.00389 0.79271 D42 0.87044 0.00000 0.00346 0.00033 0.00379 0.87422 D43 2.87045 0.00000 0.00324 0.00038 0.00363 2.87407 D44 3.11859 0.00001 0.00031 0.00026 0.00057 3.11916 D45 -0.00624 0.00001 0.00005 0.00017 0.00021 -0.00603 Item Value Threshold Converged? Maximum Force 0.000044 0.002500 YES RMS Force 0.000012 0.001667 YES Maximum Displacement 0.024858 0.010000 NO RMS Displacement 0.006451 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140547 0.000000 3 C 2.649848 3.653947 0.000000 4 C 1.377237 2.223012 1.499727 0.000000 5 C 3.269546 4.665950 1.551405 2.553923 0.000000 6 C 4.751704 5.982337 2.515518 3.863520 1.532479 7 N 3.219625 5.102417 2.471360 3.075620 1.455986 8 N 2.181911 1.366822 2.521013 1.387079 3.702795 9 N 1.378682 1.314505 3.755874 2.274260 4.511526 10 O 5.365032 6.167085 3.004202 4.277464 2.400516 11 O 5.549499 6.974073 3.402538 4.781898 2.438837 12 H 1.079805 3.168717 3.076754 2.201779 3.308978 13 H 3.196383 1.082167 4.621062 3.255498 5.668578 14 H 3.470112 3.925906 1.096413 2.132122 2.166291 15 H 3.083810 4.228095 1.099794 2.153451 2.156521 16 H 3.330091 4.500081 2.155976 2.709121 1.095519 17 H 3.942518 5.819551 3.353455 3.912906 2.038513 18 H 3.826288 5.724603 2.796117 3.618165 2.026161 19 H 3.163697 2.128369 2.803321 2.141497 4.054840 20 H 6.284568 7.101568 3.839133 5.188128 3.230906 6 7 8 9 10 6 C 0.000000 7 N 2.486656 0.000000 8 N 4.853327 4.424994 0.000000 9 N 5.975494 4.569550 2.218365 0.000000 10 O 1.356360 3.668088 4.938937 6.417785 0.000000 11 O 1.211335 2.824729 5.874672 6.854004 2.254300 12 H 4.795439 2.780420 3.236729 2.154015 5.630385 13 H 6.929932 6.171510 2.149483 2.138588 6.986673 14 H 2.616248 3.396645 2.602025 4.354198 2.593199 15 H 2.802472 2.654024 3.173406 4.234024 3.501754 16 H 2.136952 2.085304 3.643076 4.393110 2.553923 17 H 2.767186 1.018659 5.210448 5.224203 3.912906 18 H 2.574710 1.020437 4.982366 5.204240 3.892881 19 H 4.954643 5.012195 1.010033 3.185856 4.790555 20 H 1.881434 4.355435 5.843262 7.364421 0.976388 11 12 13 14 15 11 O 0.000000 12 H 5.419304 0.000000 13 H 7.959783 4.187456 0.000000 14 H 3.610893 4.067035 4.739193 0.000000 15 H 3.348316 3.338991 5.192882 1.757524 0.000000 16 H 3.174042 3.465593 5.433081 2.547068 3.047637 17 H 2.963116 3.403344 6.867707 4.175132 3.631951 18 H 2.511906 3.343919 6.800842 3.688389 2.573229 19 H 6.014065 4.193413 2.547742 2.466452 3.446229 20 H 2.287399 6.506794 7.908993 3.388552 4.163504 16 17 18 19 20 16 H 0.000000 17 H 2.312940 0.000000 18 H 2.915190 1.621409 0.000000 19 H 3.989278 5.794958 5.515000 0.000000 20 H 3.466820 4.523875 4.419307 5.632970 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046157 1.005481 0.004824 2 6 0 3.425099 -0.624309 -0.150882 3 6 0 -0.135675 -0.363759 0.626504 4 6 0 1.301822 -0.121541 0.274207 5 6 0 -1.137118 0.337866 -0.328322 6 6 0 -2.543357 -0.221875 -0.088175 7 7 0 -1.073836 1.782794 -0.160761 8 7 0 2.210707 -1.164034 0.168730 9 7 0 3.360573 0.684121 -0.259375 10 8 0 -2.668074 -1.500921 -0.521993 11 8 0 -3.450680 0.380553 0.442089 12 1 0 1.692349 2.025399 -0.018993 13 1 0 4.309570 -1.232133 -0.289977 14 1 0 -0.337846 -1.441302 0.614302 15 1 0 -0.353055 -0.020302 1.648429 16 1 0 -0.851536 0.088679 -1.356189 17 1 0 -1.583763 2.238044 -0.916001 18 1 0 -1.575034 2.032527 0.692307 19 1 0 2.006365 -2.143570 0.306279 20 1 0 -3.580694 -1.775745 -0.310022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8602646 0.5496779 0.4812851 183 basis functions, 344 primitive gaussians, 183 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0229983363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) 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) = -548.755484348 A.U. after 9 cycles Convg = 0.8799D-08 -V/T = 2.0092 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000018738 RMS 0.000005021 Step number 53 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.80D-01 RLast= 2.92D-02 DXMaxT set to 4.92D-01 Eigenvalues --- 0.00005 0.00042 0.00130 0.00244 0.00790 Eigenvalues --- 0.01638 0.02297 0.02453 0.03351 0.04088 Eigenvalues --- 0.04297 0.04543 0.04761 0.05274 0.05532 Eigenvalues --- 0.05747 0.06373 0.06499 0.09480 0.11129 Eigenvalues --- 0.14867 0.15260 0.15758 0.15802 0.16298 Eigenvalues --- 0.16744 0.17487 0.19739 0.20988 0.22727 Eigenvalues --- 0.23239 0.23999 0.25981 0.27738 0.28357 Eigenvalues --- 0.32761 0.34363 0.34614 0.34818 0.36103 Eigenvalues --- 0.36576 0.43834 0.44081 0.44169 0.44420 Eigenvalues --- 0.45737 0.48419 0.50092 0.52100 0.53873 Eigenvalues --- 0.55006 0.57890 0.68785 1.018031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Cosine: 0.462 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.98628 0.22465 -0.07335 -0.13758 Cosine: 0.555 > 0.500 Length: 1.071 GDIIS step was calculated using 4 of the last 53 vectors. Iteration 1 RMS(Cart)= 0.00233168 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.60260 -0.00001 0.00001 -0.00002 -0.00000 2.60260 R2 2.60533 0.00001 0.00002 0.00005 0.00007 2.60540 R3 2.04054 -0.00000 -0.00002 -0.00000 -0.00002 2.04052 R4 2.58292 -0.00001 -0.00001 0.00004 0.00003 2.58295 R5 2.48405 0.00000 0.00000 -0.00005 -0.00005 2.48400 R6 2.04500 -0.00000 -0.00000 -0.00000 -0.00000 2.04500 R7 2.83407 -0.00002 0.00005 -0.00002 0.00004 2.83411 R8 2.93173 -0.00000 -0.00007 -0.00001 -0.00009 2.93164 R9 2.07192 0.00000 -0.00002 -0.00000 -0.00002 2.07190 R10 2.07831 -0.00000 0.00003 0.00001 0.00004 2.07835 R11 2.62120 0.00001 0.00001 0.00006 0.00007 2.62127 R12 2.89597 0.00000 0.00002 -0.00018 -0.00016 2.89581 R13 2.75142 -0.00001 0.00001 0.00013 0.00014 2.75155 R14 2.07023 0.00000 0.00000 0.00002 0.00003 2.07026 R15 2.56315 -0.00001 -0.00001 0.00001 0.00000 2.56315 R16 2.28909 -0.00000 0.00000 0.00001 0.00001 2.28910 R17 1.92499 -0.00000 -0.00001 -0.00001 -0.00001 1.92497 R18 1.92835 0.00000 -0.00001 0.00001 -0.00000 1.92835 R19 1.90869 -0.00000 -0.00000 -0.00001 -0.00001 1.90867 R20 1.84511 -0.00002 -0.00002 0.00003 0.00001 1.84512 A1 1.94121 -0.00000 -0.00002 0.00004 0.00002 1.94123 A2 2.21450 0.00001 -0.00000 -0.00006 -0.00006 2.21445 A3 2.12742 -0.00000 0.00002 0.00002 0.00004 2.12746 A4 1.94845 0.00000 0.00000 0.00002 0.00002 1.94847 A5 2.13463 -0.00000 -0.00000 -0.00003 -0.00003 2.13460 A6 2.20011 -0.00000 -0.00000 0.00001 0.00001 2.20012 A7 1.98352 -0.00002 -0.00005 -0.00022 -0.00027 1.98325 A8 1.91013 0.00000 -0.00005 0.00009 0.00004 1.91016 A9 1.93616 0.00000 0.00014 0.00012 0.00026 1.93643 A10 1.89504 0.00001 -0.00002 0.00014 0.00012 1.89516 A11 1.87870 0.00000 -0.00001 -0.00022 -0.00023 1.87846 A12 1.85544 -0.00000 -0.00001 0.00011 0.00010 1.85554 A13 2.34081 -0.00001 0.00007 0.00002 0.00009 2.34090 A14 1.81937 0.00001 0.00001 -0.00004 -0.00003 1.81934 A15 2.12297 0.00000 -0.00008 0.00003 -0.00005 2.12292 A16 1.90784 0.00000 0.00008 0.00020 0.00028 1.90812 A17 1.92829 -0.00001 0.00002 -0.00011 -0.00010 1.92820 A18 1.88211 -0.00000 -0.00003 -0.00008 -0.00011 1.88201 A19 1.96527 0.00000 -0.00004 -0.00005 -0.00009 1.96518 A20 1.87880 -0.00000 -0.00002 -0.00017 -0.00019 1.87861 A21 1.89904 0.00001 -0.00001 0.00021 0.00020 1.89924 A22 1.95917 -0.00000 0.00001 0.00016 0.00017 1.95934 A23 2.18251 0.00000 0.00001 -0.00011 -0.00010 2.18241 A24 2.14137 -0.00000 -0.00001 -0.00005 -0.00006 2.14131 A25 1.91393 -0.00000 -0.00002 0.00006 0.00004 1.91397 A26 1.89414 0.00000 -0.00000 0.00003 0.00003 1.89416 A27 1.83854 0.00000 0.00001 0.00015 0.00017 1.83871 A28 1.87882 -0.00001 -0.00000 -0.00000 -0.00000 1.87882 A29 2.20750 0.00000 -0.00000 -0.00001 -0.00001 2.20748 A30 2.19686 0.00000 0.00000 0.00001 0.00002 2.19688 A31 1.83692 0.00000 0.00001 -0.00002 -0.00001 1.83692 A32 1.85661 0.00000 -0.00001 0.00006 0.00005 1.85665 D1 3.13343 0.00000 0.00000 0.00085 0.00085 3.13428 D2 0.00156 -0.00000 0.00001 -0.00011 -0.00010 0.00146 D3 -0.01888 0.00000 0.00002 0.00084 0.00086 -0.01802 D4 3.13243 -0.00000 0.00003 -0.00011 -0.00008 3.13235 D5 -0.00244 0.00000 -0.00000 0.00009 0.00008 -0.00236 D6 -3.13393 0.00000 -0.00002 0.00009 0.00007 -3.13387 D7 -0.00148 0.00000 0.00001 -0.00004 -0.00002 -0.00150 D8 -3.14115 0.00000 -0.00016 0.00031 0.00015 -3.14100 D9 3.14037 -0.00000 0.00005 -0.00014 -0.00009 3.14028 D10 0.00070 -0.00000 -0.00012 0.00021 0.00008 0.00078 D11 0.00237 -0.00000 -0.00001 -0.00003 -0.00003 0.00233 D12 -3.13949 0.00000 -0.00004 0.00008 0.00003 -3.13946 D13 0.87640 -0.00001 -0.00403 -0.00019 -0.00423 0.87218 D14 -2.27626 -0.00000 -0.00405 0.00089 -0.00315 -2.27941 D15 2.99802 -0.00000 -0.00413 -0.00010 -0.00423 2.99379 D16 -0.15464 0.00000 -0.00414 0.00099 -0.00315 -0.15779 D17 -1.24326 -0.00000 -0.00409 0.00016 -0.00393 -1.24719 D18 1.88726 0.00000 -0.00410 0.00125 -0.00285 1.88441 D19 2.91661 -0.00000 0.00032 -0.00081 -0.00049 2.91612 D20 -1.19459 0.00000 0.00034 -0.00082 -0.00048 -1.19507 D21 0.87882 0.00000 0.00031 -0.00067 -0.00036 0.87846 D22 0.78661 -0.00000 0.00043 -0.00088 -0.00044 0.78616 D23 2.95859 0.00000 0.00045 -0.00088 -0.00043 2.95816 D24 -1.25119 0.00000 0.00042 -0.00074 -0.00031 -1.25150 D25 -1.21516 -0.00000 0.00046 -0.00096 -0.00050 -1.21567 D26 0.95682 -0.00000 0.00048 -0.00097 -0.00049 0.95633 D27 3.03023 -0.00000 0.00045 -0.00082 -0.00037 3.02986 D28 -0.00009 -0.00000 -0.00002 0.00009 0.00007 -0.00002 D29 3.13959 -0.00000 0.00016 -0.00026 -0.00010 3.13949 D30 -3.13349 -0.00000 -0.00001 -0.00072 -0.00073 -3.13422 D31 0.00620 -0.00001 0.00017 -0.00106 -0.00090 0.00530 D32 -1.22567 0.00000 0.00058 0.00014 0.00071 -1.22495 D33 1.89906 -0.00000 0.00066 0.00046 0.00112 1.90018 D34 2.90732 0.00001 0.00053 0.00017 0.00070 2.90802 D35 -0.25113 0.00000 0.00061 0.00050 0.00110 -0.25003 D36 0.81422 -0.00000 0.00058 0.00005 0.00063 0.81486 D37 -2.34423 -0.00000 0.00066 0.00038 0.00104 -2.34320 D38 2.93731 -0.00000 0.00000 0.00070 0.00070 2.93801 D39 -1.34603 -0.00000 0.00001 0.00093 0.00094 -1.34509 D40 -1.20714 -0.00000 0.00009 0.00084 0.00093 -1.20621 D41 0.79271 0.00000 0.00010 0.00107 0.00117 0.79388 D42 0.87422 -0.00000 0.00003 0.00074 0.00077 0.87499 D43 2.87407 0.00000 0.00004 0.00097 0.00101 2.87508 D44 3.11916 0.00000 0.00015 0.00004 0.00020 3.11936 D45 -0.00603 0.00000 0.00007 -0.00027 -0.00020 -0.00623 Item Value Threshold Converged? Maximum Force 0.000019 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.009066 0.010000 YES RMS Displacement 0.002332 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3772 -DE/DX = 0.0 ! ! R2 R(1,9) 1.3787 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0798 -DE/DX = 0.0 ! ! R4 R(2,8) 1.3668 -DE/DX = 0.0 ! ! R5 R(2,9) 1.3145 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4997 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5514 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0964 -DE/DX = 0.0 ! ! R10 R(3,15) 1.0998 -DE/DX = 0.0 ! ! R11 R(4,8) 1.3871 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5325 -DE/DX = 0.0 ! ! R13 R(5,7) 1.456 -DE/DX = 0.0 ! ! R14 R(5,16) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,10) 1.3564 -DE/DX = 0.0 ! ! R16 R(6,11) 1.2113 -DE/DX = 0.0 ! ! R17 R(7,17) 1.0187 -DE/DX = 0.0 ! ! R18 R(7,18) 1.0204 -DE/DX = 0.0 ! ! R19 R(8,19) 1.01 -DE/DX = 0.0 ! ! R20 R(10,20) 0.9764 -DE/DX = 0.0 ! ! A1 A(4,1,9) 111.2231 -DE/DX = 0.0 ! ! A2 A(4,1,12) 126.8818 -DE/DX = 0.0 ! ! A3 A(9,1,12) 121.8922 -DE/DX = 0.0 ! ! A4 A(8,2,9) 111.6378 -DE/DX = 0.0 ! ! A5 A(8,2,13) 122.3053 -DE/DX = 0.0 ! ! A6 A(9,2,13) 126.0569 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.6472 -DE/DX = 0.0 ! ! A8 A(4,3,14) 109.4422 -DE/DX = 0.0 ! ! A9 A(4,3,15) 110.9339 -DE/DX = 0.0 ! ! A10 A(5,3,14) 108.5777 -DE/DX = 0.0 ! ! A11 A(5,3,15) 107.6415 -DE/DX = 0.0 ! ! A12 A(14,3,15) 106.3088 -DE/DX = 0.0 ! ! A13 A(1,4,3) 134.1183 -DE/DX = 0.0 ! ! A14 A(1,4,8) 104.2422 -DE/DX = 0.0 ! ! A15 A(3,4,8) 121.6373 -DE/DX = 0.0 ! ! A16 A(3,5,6) 109.3113 -DE/DX = 0.0 ! ! A17 A(3,5,7) 110.4831 -DE/DX = 0.0 ! ! A18 A(3,5,16) 107.8371 -DE/DX = 0.0 ! ! A19 A(6,5,7) 112.6019 -DE/DX = 0.0 ! ! A20 A(6,5,16) 107.6472 -DE/DX = 0.0 ! ! A21 A(7,5,16) 108.8069 -DE/DX = 0.0 ! ! A22 A(5,6,10) 112.2524 -DE/DX = 0.0 ! ! A23 A(5,6,11) 125.0488 -DE/DX = 0.0 ! ! A24 A(10,6,11) 122.6915 -DE/DX = 0.0 ! ! A25 A(5,7,17) 109.6599 -DE/DX = 0.0 ! ! A26 A(5,7,18) 108.526 -DE/DX = 0.0 ! ! A27 A(17,7,18) 105.3408 -DE/DX = 0.0 ! ! A28 A(2,8,4) 107.6487 -DE/DX = 0.0 ! ! A29 A(2,8,19) 126.4803 -DE/DX = 0.0 ! ! A30 A(4,8,19) 125.8709 -DE/DX = 0.0 ! ! A31 A(1,9,2) 105.248 -DE/DX = 0.0 ! ! A32 A(6,10,20) 106.3757 -DE/DX = 0.0 ! ! D1 D(9,1,4,3) 179.5324 -DE/DX = 0.0 ! ! D2 D(9,1,4,8) 0.0893 -DE/DX = 0.0 ! ! D3 D(12,1,4,3) -1.082 -DE/DX = 0.0 ! ! D4 D(12,1,4,8) 179.4749 -DE/DX = 0.0 ! ! D5 D(4,1,9,2) -0.1401 -DE/DX = 0.0 ! ! D6 D(12,1,9,2) -179.5612 -DE/DX = 0.0 ! ! D7 D(9,2,8,4) -0.0846 -DE/DX = 0.0 ! ! D8 D(9,2,8,19) -179.9746 -DE/DX = 0.0 ! ! D9 D(13,2,8,4) 179.9302 -DE/DX = 0.0 ! ! D10 D(13,2,8,19) 0.0402 -DE/DX = 0.0 ! ! D11 D(8,2,9,1) 0.1357 -DE/DX = 0.0 ! ! D12 D(13,2,9,1) -179.8797 -DE/DX = 0.0 ! ! D13 D(5,3,4,1) 50.2141 -DE/DX = 0.0 ! ! D14 D(5,3,4,8) -130.4199 -DE/DX = 0.0 ! ! D15 D(14,3,4,1) 171.7739 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -8.8602 -DE/DX = 0.0 ! ! D17 D(15,3,4,1) -71.2338 -DE/DX = 0.0 ! ! D18 D(15,3,4,8) 108.1321 -DE/DX = 0.0 ! ! D19 D(4,3,5,6) 167.1093 -DE/DX = 0.0 ! ! D20 D(4,3,5,7) -68.4451 -DE/DX = 0.0 ! ! D21 D(4,3,5,16) 50.3524 -DE/DX = 0.0 ! ! D22 D(14,3,5,6) 45.0693 -DE/DX = 0.0 ! ! D23 D(14,3,5,7) 169.5148 -DE/DX = 0.0 ! ! D24 D(14,3,5,16) -71.6876 -DE/DX = 0.0 ! ! D25 D(15,3,5,6) -69.6238 -DE/DX = 0.0 ! ! D26 D(15,3,5,7) 54.8218 -DE/DX = 0.0 ! ! D27 D(15,3,5,16) 173.6193 -DE/DX = 0.0 ! ! D28 D(1,4,8,2) -0.0054 -DE/DX = 0.0 ! ! D29 D(1,4,8,19) 179.8855 -DE/DX = 0.0 ! ! D30 D(3,4,8,2) -179.5358 -DE/DX = 0.0 ! ! D31 D(3,4,8,19) 0.3551 -DE/DX = 0.0 ! ! D32 D(3,5,6,10) -70.2257 -DE/DX = 0.0 ! ! D33 D(3,5,6,11) 108.8082 -DE/DX = 0.0 ! ! D34 D(7,5,6,10) 166.5773 -DE/DX = 0.0 ! ! D35 D(7,5,6,11) -14.3888 -DE/DX = 0.0 ! ! D36 D(16,5,6,10) 46.6514 -DE/DX = 0.0 ! ! D37 D(16,5,6,11) -134.3147 -DE/DX = 0.0 ! ! D38 D(3,5,7,17) 168.2954 -DE/DX = 0.0 ! ! D39 D(3,5,7,18) -77.1217 -DE/DX = 0.0 ! ! D40 D(6,5,7,17) -69.164 -DE/DX = 0.0 ! ! D41 D(6,5,7,18) 45.4189 -DE/DX = 0.0 ! ! D42 D(16,5,7,17) 50.0894 -DE/DX = 0.0 ! ! D43 D(16,5,7,18) 164.6723 -DE/DX = 0.0 ! ! D44 D(5,6,10,20) 178.7147 -DE/DX = 0.0 ! ! D45 D(11,6,10,20) -0.3454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140547 0.000000 3 C 2.649848 3.653947 0.000000 4 C 1.377237 2.223012 1.499727 0.000000 5 C 3.269546 4.665950 1.551405 2.553923 0.000000 6 C 4.751704 5.982337 2.515518 3.863520 1.532479 7 N 3.219625 5.102417 2.471360 3.075620 1.455986 8 N 2.181911 1.366822 2.521013 1.387079 3.702795 9 N 1.378682 1.314505 3.755874 2.274260 4.511526 10 O 5.365032 6.167085 3.004202 4.277464 2.400516 11 O 5.549499 6.974073 3.402538 4.781898 2.438837 12 H 1.079805 3.168717 3.076754 2.201779 3.308978 13 H 3.196383 1.082167 4.621062 3.255498 5.668578 14 H 3.470112 3.925906 1.096413 2.132122 2.166291 15 H 3.083810 4.228095 1.099794 2.153451 2.156521 16 H 3.330091 4.500081 2.155976 2.709121 1.095519 17 H 3.942518 5.819551 3.353455 3.912906 2.038513 18 H 3.826288 5.724603 2.796117 3.618165 2.026161 19 H 3.163697 2.128369 2.803321 2.141497 4.054840 20 H 6.284568 7.101568 3.839133 5.188128 3.230906 6 7 8 9 10 6 C 0.000000 7 N 2.486656 0.000000 8 N 4.853327 4.424994 0.000000 9 N 5.975494 4.569550 2.218365 0.000000 10 O 1.356360 3.668088 4.938937 6.417785 0.000000 11 O 1.211335 2.824729 5.874672 6.854004 2.254300 12 H 4.795439 2.780420 3.236729 2.154015 5.630385 13 H 6.929932 6.171510 2.149483 2.138588 6.986673 14 H 2.616248 3.396645 2.602025 4.354198 2.593199 15 H 2.802472 2.654024 3.173406 4.234024 3.501754 16 H 2.136952 2.085304 3.643076 4.393110 2.553923 17 H 2.767186 1.018659 5.210448 5.224203 3.912906 18 H 2.574710 1.020437 4.982366 5.204240 3.892881 19 H 4.954643 5.012195 1.010033 3.185856 4.790555 20 H 1.881434 4.355435 5.843262 7.364421 0.976388 11 12 13 14 15 11 O 0.000000 12 H 5.419304 0.000000 13 H 7.959783 4.187456 0.000000 14 H 3.610893 4.067035 4.739193 0.000000 15 H 3.348316 3.338991 5.192882 1.757524 0.000000 16 H 3.174042 3.465593 5.433081 2.547068 3.047637 17 H 2.963116 3.403344 6.867707 4.175132 3.631951 18 H 2.511906 3.343919 6.800842 3.688389 2.573229 19 H 6.014065 4.193413 2.547742 2.466452 3.446229 20 H 2.287399 6.506794 7.908993 3.388552 4.163504 16 17 18 19 20 16 H 0.000000 17 H 2.312940 0.000000 18 H 2.915190 1.621409 0.000000 19 H 3.989278 5.794958 5.515000 0.000000 20 H 3.466820 4.523875 4.419307 5.632970 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046157 1.005481 0.004824 2 6 0 3.425099 -0.624309 -0.150882 3 6 0 -0.135675 -0.363759 0.626504 4 6 0 1.301822 -0.121541 0.274207 5 6 0 -1.137118 0.337866 -0.328322 6 6 0 -2.543357 -0.221875 -0.088175 7 7 0 -1.073836 1.782794 -0.160761 8 7 0 2.210707 -1.164034 0.168730 9 7 0 3.360573 0.684121 -0.259375 10 8 0 -2.668074 -1.500921 -0.521993 11 8 0 -3.450680 0.380553 0.442089 12 1 0 1.692349 2.025399 -0.018993 13 1 0 4.309570 -1.232133 -0.289977 14 1 0 -0.337846 -1.441302 0.614302 15 1 0 -0.353055 -0.020302 1.648429 16 1 0 -0.851536 0.088679 -1.356189 17 1 0 -1.583763 2.238044 -0.916001 18 1 0 -1.575034 2.032527 0.692307 19 1 0 2.006365 -2.143570 0.306279 20 1 0 -3.580694 -1.775745 -0.310022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8602646 0.5496779 0.4812851 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20989 -19.15364 -14.38482 -14.32600 -14.29953 Alpha occ. eigenvalues -- -10.32814 -10.24176 -10.22888 -10.21218 -10.21165 Alpha occ. eigenvalues -- -10.18044 -1.11734 -1.02802 -1.00253 -0.90303 Alpha occ. eigenvalues -- -0.85952 -0.78448 -0.72635 -0.67082 -0.60632 Alpha occ. eigenvalues -- -0.60110 -0.57387 -0.54098 -0.51152 -0.49837 Alpha occ. eigenvalues -- -0.49093 -0.45956 -0.44797 -0.43306 -0.42333 Alpha occ. eigenvalues -- -0.41221 -0.39774 -0.39127 -0.38335 -0.36786 Alpha occ. eigenvalues -- -0.33174 -0.29094 -0.26999 -0.25476 -0.25364 Alpha occ. eigenvalues -- -0.21194 Alpha virt. eigenvalues -- -0.00508 0.03671 0.06000 0.07118 0.07544 Alpha virt. eigenvalues -- 0.08731 0.12375 0.13858 0.14373 0.15814 Alpha virt. eigenvalues -- 0.17190 0.19406 0.21220 0.22339 0.22976 Alpha virt. eigenvalues -- 0.24315 0.26611 0.29255 0.31647 0.33437 Alpha virt. eigenvalues -- 0.36390 0.39219 0.46183 0.50870 0.52175 Alpha virt. eigenvalues -- 0.53251 0.54448 0.56003 0.57240 0.59051 Alpha virt. eigenvalues -- 0.60787 0.62681 0.64283 0.65531 0.65698 Alpha virt. eigenvalues -- 0.66447 0.67356 0.68707 0.71718 0.74415 Alpha virt. eigenvalues -- 0.75575 0.77034 0.77868 0.81423 0.82152 Alpha virt. eigenvalues -- 0.82612 0.84424 0.84996 0.85550 0.86587 Alpha virt. eigenvalues -- 0.87731 0.89856 0.89901 0.91138 0.92328 Alpha virt. eigenvalues -- 0.93604 0.95406 0.97735 1.00744 1.02733 Alpha virt. eigenvalues -- 1.03262 1.05817 1.09030 1.11851 1.15687 Alpha virt. eigenvalues -- 1.19390 1.21126 1.25153 1.30929 1.33396 Alpha virt. eigenvalues -- 1.36104 1.36372 1.38847 1.39526 1.43497 Alpha virt. eigenvalues -- 1.47403 1.48164 1.51272 1.55168 1.57359 Alpha virt. eigenvalues -- 1.59983 1.64642 1.67730 1.69428 1.75040 Alpha virt. eigenvalues -- 1.75457 1.77794 1.78730 1.79085 1.83138 Alpha virt. eigenvalues -- 1.86542 1.87665 1.90550 1.92406 1.94712 Alpha virt. eigenvalues -- 1.97308 1.99912 2.07303 2.08531 2.10988 Alpha virt. eigenvalues -- 2.11687 2.13328 2.18272 2.22265 2.23098 Alpha virt. eigenvalues -- 2.25271 2.25986 2.31260 2.34674 2.37637 Alpha virt. eigenvalues -- 2.40301 2.41047 2.42129 2.43549 2.49442 Alpha virt. eigenvalues -- 2.54588 2.58648 2.59791 2.61536 2.64156 Alpha virt. eigenvalues -- 2.67361 2.70196 2.73641 2.78425 2.84483 Alpha virt. eigenvalues -- 2.88066 2.97267 3.00690 3.03551 3.09627 Alpha virt. eigenvalues -- 3.15058 3.75165 3.90965 3.94418 4.03814 Alpha virt. eigenvalues -- 4.09714 4.15924 4.25269 4.29535 4.31211 Alpha virt. eigenvalues -- 4.51010 4.64180 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.069955 2 C 0.202549 3 C -0.355516 4 C 0.327284 5 C -0.057083 6 C 0.547846 7 N -0.686855 8 N -0.608049 9 N -0.427283 10 O -0.565668 11 O -0.460523 12 H 0.151961 13 H 0.149544 14 H 0.154400 15 H 0.166465 16 H 0.173076 17 H 0.309039 18 H 0.311582 19 H 0.325831 20 H 0.411358 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.082005 2 C 0.352093 3 C -0.034652 4 C 0.327284 5 C 0.115993 6 C 0.547846 7 N -0.066234 8 N -0.282218 9 N -0.427283 10 O -0.154310 11 O -0.460523 12 H 0.000000 13 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2192.2181 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6084 Y= -4.0204 Z= 0.0853 Tot= 4.7932 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C6H9N3O2\MILO\21-Dec-2006\0\\# T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\L_histidine_3435\\0,1\C,-1.986062711 1,1.1132351222,0.1184703359\C,-1.5512921714,2.8214684705,1.332906498\C ,0.1812391316,-0.3198529667,0.6388136616\C,-0.7679330364,0.8396795524, 0.69994176\C,0.5216487082,-0.7698569013,-0.8063426562\C,1.7209584659,- 1.7232193768,-0.7710293714\N,-0.6456241362,-1.3623856935,-1.4437433685 \N,-0.5043626796,1.9553047367,1.4809017125\N,-2.4631265447,2.344465616 4,0.5150132607\O,2.8744062713,-1.0859523977,-0.4498423793\O,1.66894788 89,-2.9147044679,-0.9831396528\H,-2.5309939231,0.4851469197,-0.5703940 966\H,-1.5895156687,3.775072661,1.8430673917\H,1.1138341757,-0.0554759 099,1.1511534622\H,-0.2275966259,-1.1908349894,1.17153263\H,0.82043755 24,0.1188779178,-1.3729448276\H,-0.4714258071,-1.4748192657,-2.4410796 754\H,-0.7668129242,-2.3089985787,-1.0824561488\H,0.31472922,2.0958012 075,2.0549366264\H,3.5709539217,-1.7699310563,-0.4317217059\\Version=I A64L-G03RevC.02\State=1-A\HF=-548.7554843\RMSD=8.799e-09\RMSF=9.463e-0 6\Dipole=1.7936571,-0.1738828,0.5556213\PG=C01 [X(C6H9N3O2)]\\@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 21 minutes 50.9 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:15:53 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-11948.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 18350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 21-Dec-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 ------------------------------------------------- ---------------- L_histidine_3435 ---------------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 C,0,-1.9860627111,1.1132351222,0.1184703359 C,0,-1.5512921714,2.8214684705,1.332906498 C,0,0.1812391316,-0.3198529667,0.6388136616 C,0,-0.7679330364,0.8396795524,0.69994176 C,0,0.5216487082,-0.7698569013,-0.8063426562 C,0,1.7209584659,-1.7232193768,-0.7710293714 N,0,-0.6456241362,-1.3623856935,-1.4437433685 N,0,-0.5043626796,1.9553047367,1.4809017125 N,0,-2.4631265447,2.3444656164,0.5150132607 O,0,2.8744062713,-1.0859523977,-0.4498423793 O,0,1.6689478889,-2.9147044679,-0.9831396528 H,0,-2.5309939231,0.4851469197,-0.5703940966 H,0,-1.5895156687,3.775072661,1.8430673917 H,0,1.1138341757,-0.0554759099,1.1511534622 H,0,-0.2275966259,-1.1908349894,1.17153263 H,0,0.8204375524,0.1188779178,-1.3729448276 H,0,-0.4714258071,-1.4748192657,-2.4410796754 H,0,-0.7668129242,-2.3089985787,-1.0824561488 H,0,0.31472922,2.0958012075,2.0549366264 H,0,3.5709539217,-1.7699310563,-0.4317217059 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140547 0.000000 3 C 2.649848 3.653947 0.000000 4 C 1.377237 2.223012 1.499727 0.000000 5 C 3.269546 4.665950 1.551405 2.553923 0.000000 6 C 4.751704 5.982337 2.515518 3.863520 1.532479 7 N 3.219625 5.102417 2.471360 3.075620 1.455986 8 N 2.181911 1.366822 2.521013 1.387079 3.702795 9 N 1.378682 1.314505 3.755874 2.274260 4.511526 10 O 5.365032 6.167085 3.004202 4.277464 2.400516 11 O 5.549499 6.974073 3.402538 4.781898 2.438837 12 H 1.079805 3.168717 3.076754 2.201779 3.308978 13 H 3.196383 1.082167 4.621062 3.255498 5.668578 14 H 3.470112 3.925906 1.096413 2.132122 2.166291 15 H 3.083810 4.228095 1.099794 2.153451 2.156521 16 H 3.330091 4.500081 2.155976 2.709121 1.095519 17 H 3.942518 5.819551 3.353455 3.912906 2.038513 18 H 3.826288 5.724603 2.796117 3.618165 2.026161 19 H 3.163697 2.128369 2.803321 2.141497 4.054840 20 H 6.284568 7.101568 3.839133 5.188128 3.230906 6 7 8 9 10 6 C 0.000000 7 N 2.486656 0.000000 8 N 4.853327 4.424994 0.000000 9 N 5.975494 4.569550 2.218365 0.000000 10 O 1.356360 3.668088 4.938937 6.417785 0.000000 11 O 1.211335 2.824729 5.874672 6.854004 2.254300 12 H 4.795439 2.780420 3.236729 2.154015 5.630385 13 H 6.929932 6.171510 2.149483 2.138588 6.986673 14 H 2.616248 3.396645 2.602025 4.354198 2.593199 15 H 2.802472 2.654024 3.173406 4.234024 3.501754 16 H 2.136952 2.085304 3.643076 4.393110 2.553923 17 H 2.767186 1.018659 5.210448 5.224203 3.912906 18 H 2.574710 1.020437 4.982366 5.204240 3.892881 19 H 4.954643 5.012195 1.010033 3.185856 4.790555 20 H 1.881434 4.355435 5.843262 7.364421 0.976388 11 12 13 14 15 11 O 0.000000 12 H 5.419304 0.000000 13 H 7.959783 4.187456 0.000000 14 H 3.610893 4.067035 4.739193 0.000000 15 H 3.348316 3.338991 5.192882 1.757524 0.000000 16 H 3.174042 3.465593 5.433081 2.547068 3.047637 17 H 2.963116 3.403344 6.867707 4.175132 3.631951 18 H 2.511906 3.343919 6.800842 3.688389 2.573229 19 H 6.014065 4.193413 2.547742 2.466452 3.446229 20 H 2.287399 6.506794 7.908993 3.388552 4.163504 16 17 18 19 20 16 H 0.000000 17 H 2.312940 0.000000 18 H 2.915190 1.621409 0.000000 19 H 3.989278 5.794958 5.515000 0.000000 20 H 3.466820 4.523875 4.419307 5.632970 0.000000 Framework group C1[X(C6H9N3O2)] Deg. of freedom 54 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046157 1.005481 0.004824 2 6 0 3.425099 -0.624309 -0.150882 3 6 0 -0.135675 -0.363759 0.626504 4 6 0 1.301822 -0.121541 0.274207 5 6 0 -1.137118 0.337866 -0.328322 6 6 0 -2.543357 -0.221875 -0.088175 7 7 0 -1.073836 1.782794 -0.160761 8 7 0 2.210707 -1.164034 0.168730 9 7 0 3.360573 0.684121 -0.259375 10 8 0 -2.668074 -1.500921 -0.521993 11 8 0 -3.450680 0.380553 0.442089 12 1 0 1.692349 2.025399 -0.018993 13 1 0 4.309570 -1.232133 -0.289977 14 1 0 -0.337846 -1.441302 0.614302 15 1 0 -0.353055 -0.020302 1.648429 16 1 0 -0.851536 0.088679 -1.356189 17 1 0 -1.583763 2.238044 -0.916001 18 1 0 -1.575034 2.032527 0.692307 19 1 0 2.006365 -2.143570 0.306279 20 1 0 -3.580694 -1.775745 -0.310022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8602646 0.5496779 0.4812851 144 basis functions, 219 primitive gaussians, 144 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0229983363 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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) 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) SCF Done: E(RPBE+HF-PBE) = -545.168544371 A.U. after 12 cycles Convg = 0.8084D-08 -V/T = 2.0080 S**2 = 0.0000 NROrb= 144 NOA= 41 NOB= 41 NVA= 103 NVB= 103 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 90.3281 Anisotropy = 99.5364 XX= 72.6574 YX= 34.6155 ZX= 16.9526 XY= 17.6666 YY= 44.7517 ZY= 7.0671 XZ= 11.8453 YZ= 0.3144 ZZ= 153.5752 Eigenvalues: 28.9245 85.3742 156.6857 2 C Isotropic = 90.3330 Anisotropy = 79.4726 XX= 35.6978 YX= -0.1826 ZX= 23.8098 XY= 22.0198 YY= 97.6437 ZY= -0.6524 XZ= 24.4377 YZ= 2.4262 ZZ= 137.6576 Eigenvalues: 28.6897 98.9947 143.3148 3 C Isotropic = 175.5116 Anisotropy = 24.8951 XX= 185.9236 YX= -4.2916 ZX= 9.6164 XY= 0.5257 YY= 171.7433 ZY= -6.2260 XZ= 11.4713 YZ= -7.7700 ZZ= 168.8680 Eigenvalues: 160.8513 173.5753 192.1084 4 C Isotropic = 93.8320 Anisotropy = 95.4349 XX= 51.4367 YX= 25.3559 ZX= 22.5627 XY= 21.7674 YY= 77.8753 ZY= 0.1873 XZ= 23.7592 YZ= -2.5529 ZZ= 152.1842 Eigenvalues: 33.9934 90.0474 157.4553 5 C Isotropic = 154.6905 Anisotropy = 25.2593 XX= 164.6772 YX= 13.7357 ZX= 4.2899 XY= 0.8992 YY= 163.6480 ZY= -1.2686 XZ= 4.5550 YZ= -5.1713 ZZ= 135.7464 Eigenvalues: 134.4294 158.1122 171.5301 6 C Isotropic = 46.4549 Anisotropy = 89.1425 XX= 55.9865 YX= -45.8728 ZX= 1.3942 XY= -63.6758 YY= -10.7613 ZY= -24.5264 XZ= -5.0136 YZ= -30.8274 ZZ= 94.1396 Eigenvalues: -46.0280 79.5095 105.8832 7 N Isotropic = 245.8048 Anisotropy = 29.6881 XX= 223.4881 YX= -9.6969 ZX= -3.3229 XY= -8.0206 YY= 256.7203 ZY= -8.2628 XZ= 3.5260 YZ= -7.0363 ZZ= 257.2060 Eigenvalues: 221.1848 250.6327 265.5969 8 N Isotropic = 124.7608 Anisotropy = 84.7103 XX= 152.4935 YX= -10.4720 ZX= 7.9700 XY= -3.8116 YY= 44.4946 ZY= 14.3816 XZ= 9.9107 YZ= 15.0752 ZZ= 177.2944 Eigenvalues: 42.2867 150.7613 181.2344 9 N Isotropic = 9.3751 Anisotropy = 376.2963 XX= -99.2205 YX= 83.7188 ZX= 73.1752 XY= 88.8743 YY= -115.8804 ZY= 16.0356 XZ= 69.7975 YZ= 12.6939 ZZ= 243.2260 Eigenvalues: -197.5935 -34.5206 260.2392 10 O Isotropic = 166.5437 Anisotropy = 168.6068 XX= 37.2947 YX= -38.4874 ZX= 39.5081 XY= 86.9786 YY= 268.8000 ZY= -0.6965 XZ= 73.1758 YZ= 36.6200 ZZ= 193.5365 Eigenvalues: 17.8539 202.8290 278.9482 11 O Isotropic = -60.1739 Anisotropy = 573.0486 XX= -179.2130 YX= -13.3425 ZX= 161.6070 XY= 0.0154 YY= -210.3206 ZY= -195.5173 XZ= 139.5300 YZ= -179.7946 ZZ= 209.0119 Eigenvalues: -306.4725 -195.9077 321.8585 12 H Isotropic = 23.9246 Anisotropy = 5.8968 XX= 27.0575 YX= 1.1881 ZX= -0.7225 XY= 1.4106 YY= 25.7002 ZY= -0.4763 XZ= 0.1015 YZ= 0.2942 ZZ= 19.0161 Eigenvalues: 19.0039 24.9141 27.8558 13 H Isotropic = 24.7616 Anisotropy = 6.3916 XX= 28.1959 YX= -0.6334 ZX= -1.3001 XY= -2.9343 YY= 24.2034 ZY= 0.3830 XZ= -0.7918 YZ= -0.1463 ZZ= 21.8855 Eigenvalues: 21.7028 23.5593 29.0227 14 H Isotropic = 29.2979 Anisotropy = 7.8248 XX= 31.4544 YX= 1.2366 ZX= 0.3193 XY= 0.4780 YY= 34.0722 ZY= -1.5362 XZ= 1.2373 YZ= -2.0073 ZZ= 22.3670 Eigenvalues: 22.0193 31.3599 34.5144 15 H Isotropic = 29.1443 Anisotropy = 7.3957 XX= 28.9857 YX= -0.6221 ZX= -0.8669 XY= -1.1840 YY= 24.7806 ZY= -0.2070 XZ= -1.7520 YZ= 1.3560 ZZ= 33.6665 Eigenvalues: 24.5846 28.7735 34.0748 16 H Isotropic = 28.5688 Anisotropy = 5.3734 XX= 26.8969 YX= -0.1978 ZX= -0.0654 XY= 0.3192 YY= 27.5440 ZY= 2.3833 XZ= 0.5963 YZ= 1.6191 ZZ= 31.2656 Eigenvalues: 26.6607 26.8946 32.1511 17 H Isotropic = 31.2686 Anisotropy = 17.1869 XX= 26.9967 YX= -4.5502 ZX= 4.4429 XY= -3.9408 YY= 33.8891 ZY= -6.5416 XZ= 4.0911 YZ= -7.4676 ZZ= 32.9199 Eigenvalues: 24.6711 26.4081 42.7265 18 H Isotropic = 30.9157 Anisotropy = 13.7854 XX= 28.2951 YX= -1.8235 ZX= -5.1758 XY= -2.9805 YY= 31.0216 ZY= 5.0700 XZ= -5.3284 YZ= 5.0094 ZZ= 33.4305 Eigenvalues: 24.9032 27.7380 40.1060 19 H Isotropic = 24.5924 Anisotropy = 8.3308 XX= 24.2215 YX= 0.2803 ZX= -0.8631 XY= 0.8425 YY= 29.9123 ZY= -1.4067 XZ= -0.7331 YZ= -1.1840 ZZ= 19.6436 Eigenvalues: 19.3740 24.2570 30.1463 20 H Isotropic = 26.6121 Anisotropy = 13.6802 XX= 29.5335 YX= 5.8337 ZX= 0.9648 XY= 9.0693 YY= 26.7725 ZY= -2.1295 XZ= 1.7805 YZ= -0.8419 ZZ= 23.5302 Eigenvalues: 19.5495 24.5545 35.7322 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17541 -19.12463 -14.37762 -14.30672 -14.28826 Alpha occ. eigenvalues -- -10.31725 -10.23082 -10.22209 -10.20929 -10.20304 Alpha occ. eigenvalues -- -10.17314 -1.15899 -1.06835 -1.05309 -0.93319 Alpha occ. eigenvalues -- -0.89978 -0.81160 -0.75455 -0.69498 -0.62808 Alpha occ. eigenvalues -- -0.61852 -0.59657 -0.56142 -0.53051 -0.51325 Alpha occ. eigenvalues -- -0.49592 -0.47644 -0.46216 -0.45043 -0.43624 Alpha occ. eigenvalues -- -0.42922 -0.40737 -0.40532 -0.39351 -0.37589 Alpha occ. eigenvalues -- -0.33329 -0.29742 -0.28231 -0.25350 -0.25106 Alpha occ. eigenvalues -- -0.22602 Alpha virt. eigenvalues -- 0.00716 0.04748 0.09152 0.10144 0.11009 Alpha virt. eigenvalues -- 0.12625 0.15978 0.16779 0.17660 0.19322 Alpha virt. eigenvalues -- 0.21140 0.23199 0.24380 0.24609 0.25454 Alpha virt. eigenvalues -- 0.27410 0.30104 0.32702 0.35629 0.38940 Alpha virt. eigenvalues -- 0.44733 0.45101 0.51767 0.68534 0.69348 Alpha virt. eigenvalues -- 0.71051 0.74052 0.74369 0.75835 0.76288 Alpha virt. eigenvalues -- 0.77803 0.82283 0.82599 0.83962 0.85828 Alpha virt. eigenvalues -- 0.87047 0.88700 0.91863 0.92666 0.96406 Alpha virt. eigenvalues -- 0.98024 1.00844 1.02229 1.04928 1.06163 Alpha virt. eigenvalues -- 1.08272 1.09575 1.13618 1.17354 1.19086 Alpha virt. eigenvalues -- 1.23640 1.24830 1.26357 1.29452 1.33430 Alpha virt. eigenvalues -- 1.35639 1.39950 1.43193 1.46129 1.48098 Alpha virt. eigenvalues -- 1.52821 1.58887 1.60105 1.61939 1.66480 Alpha virt. eigenvalues -- 1.68243 1.72259 1.74582 1.83662 1.97467 Alpha virt. eigenvalues -- 2.01741 2.02631 2.04959 2.06087 2.08690 Alpha virt. eigenvalues -- 2.14763 2.15914 2.17201 2.21821 2.23580 Alpha virt. eigenvalues -- 2.23609 2.27822 2.31422 2.37586 2.43405 Alpha virt. eigenvalues -- 2.44737 2.52509 2.55886 2.59325 2.61997 Alpha virt. eigenvalues -- 2.65195 2.66576 2.69856 2.73782 2.76584 Alpha virt. eigenvalues -- 2.79086 2.86275 2.88661 2.91865 2.95876 Alpha virt. eigenvalues -- 3.02372 3.17455 3.38863 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.017917 2 C 0.361196 3 C -0.299867 4 C 0.263071 5 C -0.157045 6 C 0.645021 7 N -0.468548 8 N -0.690050 9 N -0.553079 10 O -0.474347 11 O -0.497575 12 H 0.167181 13 H 0.172035 14 H 0.166006 15 H 0.189934 16 H 0.220263 17 H 0.201749 18 H 0.201643 19 H 0.249768 20 H 0.284728 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.185097 2 C 0.533230 3 C 0.056073 4 C 0.263071 5 C 0.063217 6 C 0.645021 7 N -0.065156 8 N -0.440282 9 N -0.553079 10 O -0.189618 11 O -0.497575 12 H 0.000000 13 H 0.000000 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 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 2192.1610 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.0375 Y= -4.1489 Z= 0.1520 Tot= 5.1442 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C6H9N3O2\MILO\21-Dec-2006\0\\#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\L_histidine_3435\\0,1 \C,0,-1.9860627111,1.1132351222,0.1184703359\C,0,-1.5512921714,2.82146 84705,1.332906498\C,0,0.1812391316,-0.3198529667,0.6388136616\C,0,-0.7 679330364,0.8396795524,0.69994176\C,0,0.5216487082,-0.7698569013,-0.80 63426562\C,0,1.7209584659,-1.7232193768,-0.7710293714\N,0,-0.645624136 2,-1.3623856935,-1.4437433685\N,0,-0.5043626796,1.9553047367,1.4809017 125\N,0,-2.4631265447,2.3444656164,0.5150132607\O,0,2.8744062713,-1.08 59523977,-0.4498423793\O,0,1.6689478889,-2.9147044679,-0.9831396528\H, 0,-2.5309939231,0.4851469197,-0.5703940966\H,0,-1.5895156687,3.7750726 61,1.8430673917\H,0,1.1138341757,-0.0554759099,1.1511534622\H,0,-0.227 5966259,-1.1908349894,1.17153263\H,0,0.8204375524,0.1188779178,-1.3729 448276\H,0,-0.4714258071,-1.4748192657,-2.4410796754\H,0,-0.7668129242 ,-2.3089985787,-1.0824561488\H,0,0.31472922,2.0958012075,2.0549366264\ H,0,3.5709539217,-1.7699310563,-0.4317217059\\Version=IA64L-G03RevC.02 \State=1-A\HF=-545.1685444\RMSD=8.084e-09\Dipole=1.9258768,-0.2930985, 0.5487772\PG=C01 [X(C6H9N3O2)]\\@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 48.4 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 21 02:16:42 2006.